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 1zth_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLKKIESYLD KLRIKEKDGE ERKIYAEVLD GRTLKTLYKL SAKGYITAXG DATA SEQUENCE GVISTGKEAN VFYADGVFDG KPVAXAVKIY RIXXXXXXXX DEYLYGDERF DATA SEQUENCE XXXXXXXKEK VFIWTEKEFR NLERAKEAGV SVPQPYTYXK NVLLXEFIGE DATA SEQUENCE DELPAPTLVE LGRELKELDV EGIFNDVVEN VKRLYQEAEL VHADLSEYNI DATA SEQUENCE XYIDKVYFID XGQAVTLRHP XAESYLERDV RNIIRFFSKY GVKADFEEXL DATA SEQUENCE KEVKGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.328 176.300 0.047 0.000 2.045 3 D CA 0.000 54.027 54.000 0.044 0.000 0.868 3 D CB 0.000 40.824 40.800 0.039 0.000 0.688 4 L N 1.308 122.553 121.223 0.036 0.000 2.083 4 L HA 0.095 4.424 4.340 -0.019 0.000 0.209 4 L C 3.357 180.244 176.870 0.029 0.000 1.083 4 L CA 3.071 57.931 54.840 0.034 0.000 0.752 4 L CB -1.675 40.399 42.059 0.025 0.000 0.899 4 L HN 0.713 nan 8.230 nan 0.000 0.433 5 K N 0.870 121.283 120.400 0.021 0.000 2.009 5 K HA -0.227 4.082 4.320 -0.019 0.000 0.210 5 K C 2.510 179.116 176.600 0.010 0.000 1.049 5 K CA 2.330 58.621 56.287 0.007 0.000 0.929 5 K CB -1.306 31.195 32.500 0.002 0.000 0.714 5 K HN 0.423 nan 8.250 nan 0.000 0.440 6 K N 0.870 121.294 120.400 0.040 0.000 2.057 6 K HA 0.078 4.387 4.320 -0.019 0.000 0.207 6 K C 2.340 179.029 176.600 0.149 0.000 1.049 6 K CA 1.514 57.850 56.287 0.081 0.000 0.931 6 K CB -0.786 31.804 32.500 0.149 0.000 0.714 6 K HN 0.519 nan 8.250 nan 0.000 0.440 7 I N 0.976 121.622 120.570 0.127 0.000 2.118 7 I HA -0.315 3.844 4.170 -0.019 0.000 0.241 7 I C 2.607 178.772 176.117 0.080 0.000 1.070 7 I CA 1.545 62.918 61.300 0.122 0.000 1.327 7 I CB -0.186 37.863 38.000 0.082 0.000 1.034 7 I HN 0.421 nan 8.210 nan 0.000 0.405 8 E N 0.055 120.273 120.200 0.031 0.000 2.106 8 E HA -0.195 4.143 4.350 -0.019 0.000 0.192 8 E C 2.260 178.833 176.600 -0.045 0.000 0.984 8 E CA 1.368 57.765 56.400 -0.005 0.000 0.806 8 E CB -0.388 29.305 29.700 -0.011 0.000 0.750 8 E HN 0.366 nan 8.360 nan 0.000 0.458 9 S N -0.379 115.274 115.700 -0.078 0.000 2.368 9 S HA -0.125 4.334 4.470 -0.019 0.000 0.224 9 S C 1.952 176.399 174.600 -0.255 0.000 1.029 9 S CA 0.757 58.847 58.200 -0.183 0.000 0.988 9 S CB -0.213 62.835 63.200 -0.253 0.000 0.838 9 S HN 0.291 nan 8.310 nan 0.000 0.462 10 Y N 0.698 120.908 120.300 -0.150 0.000 2.200 10 Y HA -0.028 4.507 4.550 -0.025 0.000 0.290 10 Y C 2.162 177.928 175.900 -0.222 0.000 1.137 10 Y CA 0.640 58.606 58.100 -0.224 0.000 1.163 10 Y CB -0.157 38.216 38.460 -0.145 0.000 0.988 10 Y HN 0.235 nan 8.280 nan 0.000 0.518 11 L N 0.297 121.520 121.223 -0.000 0.000 2.013 11 L HA -0.279 4.049 4.340 -0.019 0.000 0.212 11 L C 1.832 178.628 176.870 -0.122 0.000 1.073 11 L CA 1.726 56.512 54.840 -0.090 0.000 0.753 11 L CB -1.231 40.783 42.059 -0.074 0.000 0.890 11 L HN 0.236 nan 8.230 nan 0.000 0.432 12 D N -0.290 120.042 120.400 -0.113 0.000 2.104 12 D HA -0.203 4.426 4.640 -0.019 0.000 0.194 12 D C 2.187 178.402 176.300 -0.143 0.000 0.994 12 D CA 1.225 55.154 54.000 -0.117 0.000 0.830 12 D CB -0.083 40.649 40.800 -0.112 0.000 0.959 12 D HN 0.336 nan 8.370 nan 0.000 0.452 13 K N 0.031 120.296 120.400 -0.226 0.000 2.148 13 K HA 0.001 4.310 4.320 -0.019 0.000 0.204 13 K C 2.016 178.501 176.600 -0.192 0.000 1.050 13 K CA 0.476 56.577 56.287 -0.311 0.000 0.942 13 K CB -0.034 32.012 32.500 -0.757 0.000 0.724 13 K HN 0.156 nan 8.250 nan 0.000 0.446 14 L N 0.524 121.652 121.223 -0.158 0.000 2.599 14 L HA 0.087 4.416 4.340 -0.019 0.000 0.230 14 L C 0.044 176.871 176.870 -0.072 0.000 1.141 14 L CA -0.020 54.783 54.840 -0.061 0.000 0.877 14 L CB -0.076 41.932 42.059 -0.085 0.000 1.009 14 L HN 0.159 nan 8.230 nan 0.000 0.447 15 R N 0.372 120.821 120.500 -0.085 0.000 3.531 15 R HA -0.153 4.176 4.340 -0.019 0.000 0.280 15 R C -0.456 175.782 176.300 -0.103 0.000 1.130 15 R CA 0.447 56.504 56.100 -0.071 0.000 0.757 15 R CB -2.024 28.257 30.300 -0.032 0.000 1.218 15 R HN 0.186 nan 8.270 nan 0.000 0.454 16 I N 1.868 122.339 120.570 -0.165 0.000 2.269 16 I HA 0.152 4.310 4.170 -0.019 0.000 0.293 16 I C 0.963 176.999 176.117 -0.134 0.000 1.106 16 I CA 0.014 61.179 61.300 -0.224 0.000 1.248 16 I CB 0.602 38.328 38.000 -0.456 0.000 1.444 16 I HN -0.052 nan 8.210 nan 0.000 0.497 17 K N 4.672 125.023 120.400 -0.080 0.000 2.095 17 K HA 0.281 4.590 4.320 -0.019 0.000 0.252 17 K C 1.064 177.648 176.600 -0.026 0.000 0.977 17 K CA -0.771 55.488 56.287 -0.047 0.000 0.900 17 K CB 1.700 34.180 32.500 -0.033 0.000 1.060 17 K HN 0.300 nan 8.250 nan 0.000 0.449 18 E N 1.413 121.603 120.200 -0.017 0.000 2.160 18 E HA -0.237 4.102 4.350 -0.019 0.000 0.195 18 E C 1.889 178.492 176.600 0.004 0.000 0.991 18 E CA 1.605 58.003 56.400 -0.002 0.000 0.810 18 E CB -0.183 29.516 29.700 -0.002 0.000 0.742 18 E HN 0.653 nan 8.360 nan 0.000 0.466 19 K N 1.281 121.681 120.400 -0.000 0.000 2.432 19 K HA -0.032 4.277 4.320 -0.019 0.000 0.196 19 K C 1.235 177.841 176.600 0.009 0.000 1.038 19 K CA 1.333 57.622 56.287 0.004 0.000 0.986 19 K CB -1.090 31.410 32.500 0.001 0.000 0.782 19 K HN 0.380 nan 8.250 nan 0.000 0.485 20 D N 0.823 121.229 120.400 0.010 0.000 2.688 20 D HA 0.467 5.095 4.640 -0.019 0.000 0.228 20 D C 1.190 177.514 176.300 0.040 0.000 1.116 20 D CA 0.378 54.391 54.000 0.022 0.000 1.023 20 D CB -1.470 39.340 40.800 0.016 0.000 1.100 20 D HN 0.894 nan 8.370 nan 0.000 0.487 21 G N 0.736 109.558 108.800 0.035 0.000 2.602 21 G HA2 -0.354 3.595 3.960 -0.019 0.000 0.306 21 G HA3 -0.354 3.595 3.960 -0.019 0.000 0.306 21 G C 0.924 175.857 174.900 0.055 0.000 1.301 21 G CA 0.472 45.598 45.100 0.043 0.000 0.974 21 G HN 0.634 nan 8.290 nan 0.000 0.547 22 E N 1.074 121.314 120.200 0.067 0.000 2.502 22 E HA 0.067 4.406 4.350 -0.019 0.000 0.194 22 E C 2.144 178.818 176.600 0.123 0.000 1.062 22 E CA 0.653 57.100 56.400 0.079 0.000 0.867 22 E CB 0.022 29.764 29.700 0.070 0.000 0.888 22 E HN 0.710 nan 8.360 nan 0.000 0.510 23 E N 1.337 121.628 120.200 0.153 0.000 2.065 23 E HA -0.272 4.067 4.350 -0.019 0.000 0.201 23 E C 2.088 178.874 176.600 0.310 0.000 1.016 23 E CA 1.138 57.703 56.400 0.275 0.000 0.818 23 E CB -0.138 29.718 29.700 0.261 0.000 0.749 23 E HN 0.139 nan 8.360 nan 0.000 0.453 24 R N 0.882 121.465 120.500 0.139 0.000 2.081 24 R HA -0.179 4.150 4.340 -0.019 0.000 0.235 24 R C 2.277 178.658 176.300 0.136 0.000 1.131 24 R CA 1.452 57.605 56.100 0.088 0.000 0.960 24 R CB 0.019 30.328 30.300 0.016 0.000 0.856 24 R HN -0.123 nan 8.270 nan 0.000 0.436 25 K N 0.912 121.381 120.400 0.116 0.000 2.057 25 K HA -0.086 4.222 4.320 -0.019 0.000 0.207 25 K C 1.791 178.468 176.600 0.128 0.000 1.049 25 K CA 1.526 57.873 56.287 0.100 0.000 0.931 25 K CB -0.354 32.191 32.500 0.074 0.000 0.714 25 K HN 0.223 nan 8.250 nan 0.000 0.440 26 I N -0.659 120.010 120.570 0.165 0.000 2.133 26 I HA -0.293 3.866 4.170 -0.019 0.000 0.238 26 I C 1.829 178.066 176.117 0.200 0.000 1.074 26 I CA 1.295 62.690 61.300 0.158 0.000 1.342 26 I CB -0.438 37.649 38.000 0.145 0.000 1.053 26 I HN 0.079 nan 8.210 nan 0.000 0.404 27 Y N 1.001 121.387 120.300 0.143 0.000 2.096 27 Y HA -0.371 4.167 4.550 -0.019 0.000 0.278 27 Y C 2.654 178.583 175.900 0.049 0.000 1.192 27 Y CA 1.905 60.054 58.100 0.082 0.000 1.143 27 Y CB -0.831 37.614 38.460 -0.024 0.000 0.963 27 Y HN 0.179 nan 8.280 nan 0.000 0.505 28 A N -0.680 122.269 122.820 0.215 0.000 1.972 28 A HA -0.214 4.094 4.320 -0.019 0.000 0.219 28 A C 2.065 179.708 177.584 0.097 0.000 1.169 28 A CA 1.942 54.054 52.037 0.127 0.000 0.635 28 A CB -0.497 18.557 19.000 0.091 0.000 0.810 28 A HN 0.431 nan 8.150 nan 0.000 0.446 29 E N -0.281 119.976 120.200 0.096 0.000 2.122 29 E HA -0.070 4.268 4.350 -0.019 0.000 0.190 29 E C 1.834 178.474 176.600 0.066 0.000 0.977 29 E CA 1.473 57.915 56.400 0.070 0.000 0.820 29 E CB -0.117 29.618 29.700 0.058 0.000 0.770 29 E HN 0.494 nan 8.360 nan 0.000 0.462 30 V N -1.421 118.542 119.914 0.083 0.000 3.354 30 V HA 0.302 4.411 4.120 -0.019 0.000 0.258 30 V C 0.903 177.049 176.094 0.086 0.000 1.159 30 V CA 0.068 62.413 62.300 0.075 0.000 1.125 30 V CB -0.265 31.606 31.823 0.080 0.000 0.774 30 V HN -0.010 nan 8.190 nan 0.000 0.464 31 L N 1.724 123.001 121.223 0.090 0.000 2.332 31 L HA 0.644 4.973 4.340 -0.019 0.000 0.269 31 L C -0.594 176.311 176.870 0.059 0.000 1.016 31 L CA -0.793 54.090 54.840 0.072 0.000 0.809 31 L CB 1.733 43.822 42.059 0.050 0.000 1.280 31 L HN 0.365 nan 8.230 nan 0.000 0.447 32 D N -0.378 120.050 120.400 0.046 0.000 2.467 32 D HA 0.293 4.921 4.640 -0.019 0.000 0.245 32 D C 0.822 177.135 176.300 0.022 0.000 1.038 32 D CA -0.507 53.518 54.000 0.042 0.000 1.038 32 D CB 1.222 42.048 40.800 0.044 0.000 1.278 32 D HN 0.498 nan 8.370 nan 0.000 0.564 33 G N -0.370 108.452 108.800 0.036 0.000 2.418 33 G HA2 -0.306 3.642 3.960 -0.019 0.000 0.217 33 G HA3 -0.306 3.642 3.960 -0.019 0.000 0.217 33 G C 1.408 176.270 174.900 -0.064 0.000 1.158 33 G CA 1.167 46.287 45.100 0.033 0.000 0.771 33 G HN 0.674 nan 8.290 nan 0.000 0.545 34 R N -0.469 120.024 120.500 -0.011 0.000 2.115 34 R HA 0.052 4.380 4.340 -0.019 0.000 0.230 34 R C 2.194 178.459 176.300 -0.058 0.000 1.111 34 R CA 1.820 57.907 56.100 -0.022 0.000 0.976 34 R CB -1.092 29.236 30.300 0.047 0.000 0.870 34 R HN 0.137 nan 8.270 nan 0.000 0.445 35 T N 1.560 116.098 114.554 -0.027 0.000 2.821 35 T HA 0.029 4.367 4.350 -0.019 0.000 0.267 35 T C 1.784 176.421 174.700 -0.105 0.000 1.046 35 T CA 1.252 63.341 62.100 -0.018 0.000 1.139 35 T CB -0.118 68.767 68.868 0.028 0.000 0.871 35 T HN 0.129 nan 8.240 nan 0.000 0.454 36 L N 0.677 121.783 121.223 -0.194 0.000 2.093 36 L HA -0.014 4.314 4.340 -0.019 0.000 0.208 36 L C 2.644 179.182 176.870 -0.552 0.000 1.085 36 L CA 1.169 55.829 54.840 -0.300 0.000 0.755 36 L CB -0.417 41.476 42.059 -0.276 0.000 0.904 36 L HN 0.178 nan 8.230 nan 0.000 0.435 37 K N -0.251 119.661 120.400 -0.812 0.000 2.103 37 K HA -0.182 4.126 4.320 -0.019 0.000 0.207 37 K C 1.963 178.462 176.600 -0.169 0.000 1.048 37 K CA 1.806 57.704 56.287 -0.649 0.000 0.930 37 K CB -0.023 32.258 32.500 -0.364 0.000 0.716 37 K HN 0.217 nan 8.250 nan 0.000 0.444 38 T N 1.717 116.193 114.554 -0.129 0.000 2.737 38 T HA -0.093 4.246 4.350 -0.019 0.000 0.265 38 T C 1.759 176.446 174.700 -0.023 0.000 1.038 38 T CA 1.272 63.337 62.100 -0.059 0.000 1.144 38 T CB -0.108 68.732 68.868 -0.046 0.000 0.866 38 T HN 0.166 nan 8.240 nan 0.000 0.434 39 L N -0.452 120.757 121.223 -0.022 0.000 2.083 39 L HA -0.101 4.228 4.340 -0.019 0.000 0.209 39 L C 2.312 179.244 176.870 0.103 0.000 1.083 39 L CA 1.544 56.401 54.840 0.028 0.000 0.752 39 L CB -0.563 41.503 42.059 0.012 0.000 0.899 39 L HN 0.337 nan 8.230 nan 0.000 0.433 40 Y N 0.878 121.153 120.300 -0.043 0.000 2.224 40 Y HA -0.344 4.202 4.550 -0.007 0.000 0.289 40 Y C 2.774 178.695 175.900 0.035 0.000 1.146 40 Y CA 1.610 59.729 58.100 0.030 0.000 1.182 40 Y CB 0.187 38.727 38.460 0.133 0.000 0.983 40 Y HN 0.046 nan 8.280 nan 0.000 0.524 41 K N 0.498 120.900 120.400 0.003 0.000 2.057 41 K HA -0.147 4.161 4.320 -0.019 0.000 0.206 41 K C 1.802 178.383 176.600 -0.031 0.000 1.050 41 K CA 1.438 57.687 56.287 -0.063 0.000 0.935 41 K CB -0.364 32.118 32.500 -0.029 0.000 0.715 41 K HN 0.369 nan 8.250 nan 0.000 0.439 42 L N 0.387 121.619 121.223 0.014 0.000 2.191 42 L HA -0.167 4.162 4.340 -0.019 0.000 0.212 42 L C 2.201 179.123 176.870 0.087 0.000 1.103 42 L CA 1.095 55.983 54.840 0.079 0.000 0.769 42 L CB -0.232 41.861 42.059 0.057 0.000 0.908 42 L HN 0.201 nan 8.230 nan 0.000 0.438 43 S N -0.334 115.381 115.700 0.026 0.000 2.345 43 S HA -0.091 4.368 4.470 -0.019 0.000 0.219 43 S C 2.239 176.791 174.600 -0.081 0.000 1.031 43 S CA 0.988 59.190 58.200 0.004 0.000 0.984 43 S CB -0.263 62.968 63.200 0.052 0.000 0.874 43 S HN 0.486 nan 8.310 nan 0.000 0.451 44 A N 2.115 124.816 122.820 -0.198 0.000 1.917 44 A HA -0.189 4.120 4.320 -0.019 0.000 0.219 44 A C 2.001 179.516 177.584 -0.116 0.000 1.182 44 A CA 1.573 53.484 52.037 -0.210 0.000 0.633 44 A CB -0.514 18.325 19.000 -0.268 0.000 0.819 44 A HN 0.384 nan 8.150 nan 0.000 0.448 45 K N -2.037 118.319 120.400 -0.072 0.000 2.280 45 K HA -0.024 4.285 4.320 -0.019 0.000 0.202 45 K C 1.360 177.882 176.600 -0.130 0.000 1.047 45 K CA 0.914 57.164 56.287 -0.062 0.000 0.942 45 K CB -0.182 32.338 32.500 0.033 0.000 0.739 45 K HN 0.786 nan 8.250 nan 0.000 0.457 46 G N -0.422 108.317 108.800 -0.101 0.000 2.255 46 G HA2 -0.248 3.700 3.960 -0.019 0.000 0.196 46 G HA3 -0.248 3.700 3.960 -0.019 0.000 0.196 46 G C 0.701 175.527 174.900 -0.123 0.000 0.998 46 G CA -0.081 44.930 45.100 -0.147 0.000 0.656 46 G HN 0.183 nan 8.290 nan 0.000 0.490 47 Y N 0.593 120.885 120.300 -0.013 0.000 2.220 47 Y HA 0.386 4.923 4.550 -0.021 0.000 0.291 47 Y C 1.821 177.725 175.900 0.007 0.000 1.129 47 Y CA 1.216 59.324 58.100 0.012 0.000 1.161 47 Y CB 0.148 38.630 38.460 0.037 0.000 0.997 47 Y HN 0.278 nan 8.280 nan 0.000 0.522 48 I N -0.269 120.401 120.570 0.168 0.000 2.354 48 I HA 0.123 4.282 4.170 -0.019 0.000 0.292 48 I C 0.739 176.889 176.117 0.055 0.000 0.989 48 I CA -0.036 61.320 61.300 0.094 0.000 1.188 48 I CB 1.877 39.929 38.000 0.087 0.000 1.342 48 I HN -0.036 nan 8.210 nan 0.000 0.457 49 T N 4.195 118.771 114.554 0.036 0.000 3.046 49 T HA 0.375 4.714 4.350 -0.019 0.000 0.242 49 T C 0.436 175.158 174.700 0.037 0.000 1.018 49 T CA 0.353 62.470 62.100 0.028 0.000 1.131 49 T CB 0.478 69.356 68.868 0.018 0.000 0.904 49 T HN 0.714 nan 8.240 nan 0.000 0.459 53 G N -1.048 107.947 108.800 0.325 0.000 2.634 53 G HA2 0.516 4.464 3.960 -0.019 0.000 0.255 53 G HA3 0.516 4.464 3.960 -0.019 0.000 0.255 53 G C -0.017 175.094 174.900 0.353 0.000 1.205 53 G CA 0.018 45.293 45.100 0.292 0.000 0.884 53 G HN 1.007 nan 8.290 nan 0.000 0.549 54 V N 1.214 121.284 119.914 0.260 0.000 2.555 54 V HA 0.122 4.231 4.120 -0.019 0.000 0.286 54 V C 1.061 177.141 176.094 -0.025 0.000 1.044 54 V CA 0.093 62.426 62.300 0.055 0.000 1.026 54 V CB 1.127 32.944 31.823 -0.009 0.000 0.981 54 V HN 0.657 nan 8.190 nan 0.000 0.480 55 I N 2.302 122.789 120.570 -0.137 0.000 2.947 55 I HA 0.132 4.291 4.170 -0.019 0.000 0.263 55 I C 0.968 177.015 176.117 -0.117 0.000 1.130 55 I CA 0.847 62.117 61.300 -0.050 0.000 1.448 55 I CB 0.603 38.624 38.000 0.036 0.000 1.222 55 I HN 0.643 nan 8.210 nan 0.000 0.453 56 S N -0.093 115.462 115.700 -0.241 0.000 2.533 56 S HA 0.497 4.956 4.470 -0.019 0.000 0.271 56 S C -0.629 173.797 174.600 -0.290 0.000 1.143 56 S CA -0.552 57.526 58.200 -0.204 0.000 0.891 56 S CB 1.508 64.616 63.200 -0.153 0.000 1.105 56 S HN 0.257 nan 8.310 nan 0.000 0.468 57 T N 0.981 115.416 114.554 -0.197 0.000 2.861 57 T HA 0.895 5.233 4.350 -0.019 0.000 0.287 57 T C 0.129 174.760 174.700 -0.115 0.000 1.003 57 T CA -0.501 61.492 62.100 -0.178 0.000 0.977 57 T CB 1.415 70.204 68.868 -0.131 0.000 0.996 57 T HN 0.972 nan 8.240 nan 0.000 0.448 58 G N 0.878 109.616 108.800 -0.102 0.000 2.727 58 G HA2 0.481 4.430 3.960 -0.019 0.000 0.289 58 G HA3 0.481 4.430 3.960 -0.019 0.000 0.289 58 G C -0.013 174.852 174.900 -0.058 0.000 1.418 58 G CA -1.083 43.971 45.100 -0.078 0.000 0.818 58 G HN 0.631 nan 8.290 nan 0.000 0.486 59 K N -0.526 119.843 120.400 -0.051 0.000 2.288 59 K HA 0.050 4.358 4.320 -0.019 0.000 0.201 59 K C 1.544 178.124 176.600 -0.034 0.000 1.048 59 K CA 1.163 57.426 56.287 -0.041 0.000 0.956 59 K CB 0.385 32.858 32.500 -0.044 0.000 0.746 59 K HN 0.546 nan 8.250 nan 0.000 0.461 60 E N -0.390 119.793 120.200 -0.028 0.000 2.364 60 E HA 0.168 4.506 4.350 -0.019 0.000 0.203 60 E C -0.127 176.489 176.600 0.028 0.000 0.888 60 E CA -0.074 56.338 56.400 0.019 0.000 0.989 60 E CB 1.040 30.770 29.700 0.050 0.000 0.985 60 E HN 0.143 nan 8.360 nan 0.000 0.499 61 A N 1.077 123.846 122.820 -0.086 0.000 2.572 61 A HA 0.620 4.928 4.320 -0.019 0.000 0.295 61 A C -1.535 175.934 177.584 -0.192 0.000 1.072 61 A CA -0.785 51.117 52.037 -0.225 0.000 0.691 61 A CB 1.216 19.926 19.000 -0.484 0.000 1.291 61 A HN 0.048 nan 8.150 nan 0.000 0.404 62 N N -0.616 117.970 118.700 -0.191 0.000 2.314 62 N HA 0.645 5.374 4.740 -0.019 0.000 0.304 62 N C -1.229 174.032 175.510 -0.415 0.000 1.073 62 N CA -0.572 52.290 53.050 -0.314 0.000 0.822 62 N CB 2.405 40.758 38.487 -0.223 0.000 1.280 62 N HN 0.382 nan 8.380 nan 0.000 0.489 63 V N 1.888 121.419 119.914 -0.639 0.000 2.604 63 V HA 0.607 4.716 4.120 -0.019 0.000 0.305 63 V C -1.076 174.634 176.094 -0.640 0.000 1.043 63 V CA -0.642 61.404 62.300 -0.424 0.000 0.888 63 V CB 0.750 32.445 31.823 -0.213 0.000 0.995 63 V HN 0.543 nan 8.190 nan 0.000 0.429 64 F N 2.104 122.064 119.950 0.017 0.000 2.599 64 F HA 0.525 5.042 4.527 -0.017 0.000 0.311 64 F C -0.537 175.347 175.800 0.140 0.000 1.076 64 F CA -0.893 57.143 58.000 0.060 0.000 0.937 64 F CB 1.692 40.701 39.000 0.016 0.000 1.282 64 F HN 0.502 nan 8.300 nan 0.000 0.460 65 Y N 1.886 122.331 120.300 0.243 0.000 2.309 65 Y HA 0.674 5.213 4.550 -0.018 0.000 0.327 65 Y C -0.515 175.451 175.900 0.111 0.000 1.172 65 Y CA -0.568 57.582 58.100 0.083 0.000 1.280 65 Y CB 0.692 39.086 38.460 -0.110 0.000 1.234 65 Y HN 0.714 nan 8.280 nan 0.000 0.512 66 A N 5.186 127.552 122.820 -0.756 0.000 2.515 66 A HA 0.446 4.755 4.320 -0.019 0.000 0.298 66 A C -1.525 175.633 177.584 -0.709 0.000 1.059 66 A CA -0.983 50.776 52.037 -0.463 0.000 0.698 66 A CB 1.156 20.082 19.000 -0.123 0.000 1.289 66 A HN 0.741 nan 8.150 nan 0.000 0.404 67 D N 0.174 120.417 120.400 -0.261 0.000 2.225 67 D HA 0.619 5.247 4.640 -0.019 0.000 0.249 67 D C 0.364 176.634 176.300 -0.051 0.000 1.052 67 D CA 0.720 54.653 54.000 -0.112 0.000 0.909 67 D CB 2.009 42.836 40.800 0.044 0.000 1.186 67 D HN 0.891 nan 8.370 nan 0.000 0.431 68 G N -0.596 108.192 108.800 -0.020 0.000 2.634 68 G HA2 0.500 4.448 3.960 -0.019 0.000 0.309 68 G HA3 0.500 4.448 3.960 -0.019 0.000 0.309 68 G C -1.713 173.193 174.900 0.011 0.000 1.299 68 G CA -0.396 44.714 45.100 0.015 0.000 0.798 68 G HN 0.341 nan 8.290 nan 0.000 0.490 69 V N 0.227 120.155 119.914 0.024 0.000 2.686 69 V HA 0.714 4.822 4.120 -0.019 0.000 0.306 69 V C -1.589 174.526 176.094 0.035 0.000 1.065 69 V CA -0.537 61.758 62.300 -0.009 0.000 0.894 69 V CB 1.644 33.430 31.823 -0.061 0.000 1.004 69 V HN 0.768 nan 8.190 nan 0.000 0.424 70 F N 3.688 123.521 119.950 -0.196 0.000 2.561 70 F HA 0.600 5.115 4.527 -0.020 0.000 0.313 70 F C 0.246 175.973 175.800 -0.123 0.000 1.126 70 F CA -0.575 57.296 58.000 -0.216 0.000 0.918 70 F CB 1.688 40.344 39.000 -0.573 0.000 1.199 70 F HN 0.720 nan 8.300 nan 0.000 0.444 71 D N 4.332 124.126 120.400 -1.011 0.000 2.708 71 D HA -0.152 4.476 4.640 -0.019 0.000 0.236 71 D C 0.959 177.072 176.300 -0.312 0.000 1.146 71 D CA 2.109 55.678 54.000 -0.718 0.000 0.662 71 D CB -1.077 39.285 40.800 -0.730 0.000 1.059 71 D HN 1.534 nan 8.370 nan 0.000 0.428 72 G N -0.256 108.397 108.800 -0.245 0.000 2.159 72 G HA2 -0.318 3.631 3.960 -0.019 0.000 0.256 72 G HA3 -0.318 3.631 3.960 -0.019 0.000 0.256 72 G C 0.157 175.002 174.900 -0.091 0.000 0.977 72 G CA 0.889 45.901 45.100 -0.146 0.000 0.652 72 G HN 0.958 nan 8.290 nan 0.000 0.531 73 K N -0.761 119.595 120.400 -0.073 0.000 2.469 73 K HA 0.736 5.045 4.320 -0.019 0.000 0.254 73 K C -3.360 173.236 176.600 -0.006 0.000 0.939 73 K CA -2.439 53.834 56.287 -0.024 0.000 0.812 73 K CB 2.576 35.077 32.500 0.003 0.000 1.301 73 K HN -0.036 nan 8.250 nan 0.000 0.433 74 P HA 0.009 nan 4.420 nan 0.000 0.268 74 P C -0.921 176.400 177.300 0.036 0.000 1.205 74 P CA -0.495 62.614 63.100 0.015 0.000 0.771 74 P CB 0.805 32.517 31.700 0.021 0.000 0.858 75 V N -1.112 118.820 119.914 0.030 0.000 3.147 75 V HA 0.909 5.018 4.120 -0.019 0.000 0.306 75 V C -0.559 175.572 176.094 0.061 0.000 1.209 75 V CA -1.310 61.026 62.300 0.059 0.000 1.023 75 V CB 1.562 33.384 31.823 -0.002 0.000 1.059 75 V HN 0.603 nan 8.190 nan 0.000 0.435 79 V N 3.085 123.091 119.914 0.154 0.000 2.293 79 V HA 0.430 4.539 4.120 -0.019 0.000 0.275 79 V C 0.247 176.443 176.094 0.170 0.000 1.021 79 V CA -0.394 62.005 62.300 0.164 0.000 0.815 79 V CB 1.229 33.170 31.823 0.198 0.000 1.025 79 V HN 0.829 nan 8.190 nan 0.000 0.448 80 K N 5.481 125.936 120.400 0.092 0.000 2.156 80 K HA 0.726 5.035 4.320 -0.019 0.000 0.271 80 K C -1.143 175.466 176.600 0.015 0.000 0.995 80 K CA -0.533 55.754 56.287 0.000 0.000 0.890 80 K CB 1.134 33.590 32.500 -0.074 0.000 1.073 80 K HN 0.628 nan 8.250 nan 0.000 0.454 81 I N 4.596 125.147 120.570 -0.032 0.000 2.478 81 I HA 0.208 4.367 4.170 -0.019 0.000 0.287 81 I C -1.088 175.006 176.117 -0.038 0.000 1.042 81 I CA -1.011 60.325 61.300 0.061 0.000 1.067 81 I CB 1.284 39.391 38.000 0.178 0.000 1.233 81 I HN 0.567 nan 8.210 nan 0.000 0.431 82 Y N 4.817 125.192 120.300 0.125 0.000 2.299 82 Y HA 0.374 4.912 4.550 -0.020 0.000 0.326 82 Y C 0.778 176.711 175.900 0.055 0.000 1.164 82 Y CA -0.251 57.900 58.100 0.085 0.000 1.234 82 Y CB 0.870 39.396 38.460 0.110 0.000 1.219 82 Y HN 0.373 nan 8.280 nan 0.000 0.497 83 R N 3.237 123.833 120.500 0.160 0.000 2.491 83 R HA 0.314 4.642 4.340 -0.019 0.000 0.283 83 R C -0.556 175.772 176.300 0.047 0.000 1.072 83 R CA -0.100 56.049 56.100 0.082 0.000 1.048 83 R CB 0.402 30.725 30.300 0.038 0.000 0.983 83 R HN 0.595 nan 8.270 nan 0.000 0.450 94 E N 0.818 121.089 120.200 0.118 0.000 2.108 94 E HA -0.200 4.139 4.350 -0.019 0.000 0.203 94 E C 1.395 178.034 176.600 0.065 0.000 1.022 94 E CA 1.641 58.028 56.400 -0.022 0.000 0.823 94 E CB -0.514 28.967 29.700 -0.365 0.000 0.744 94 E HN 0.482 nan 8.360 nan 0.000 0.456 95 Y N -1.018 119.488 120.300 0.343 0.000 2.523 95 Y HA 0.126 4.664 4.550 -0.019 0.000 0.279 95 Y C 1.705 177.786 175.900 0.303 0.000 1.139 95 Y CA 0.095 58.375 58.100 0.300 0.000 1.296 95 Y CB 0.118 38.751 38.460 0.288 0.000 1.045 95 Y HN 0.031 nan 8.280 nan 0.000 0.538 96 L N -1.673 119.806 121.223 0.428 0.000 2.265 96 L HA 0.160 4.489 4.340 -0.019 0.000 0.195 96 L C -0.081 176.798 176.870 0.014 0.000 1.083 96 L CA 0.613 55.551 54.840 0.163 0.000 0.798 96 L CB -0.588 41.488 42.059 0.028 0.000 0.989 96 L HN -0.022 nan 8.230 nan 0.000 0.472 97 Y N -0.280 120.129 120.300 0.181 0.000 2.319 97 Y HA 0.459 4.997 4.550 -0.018 0.000 0.328 97 Y C 1.454 177.397 175.900 0.072 0.000 1.133 97 Y CA 0.412 58.579 58.100 0.112 0.000 1.265 97 Y CB 0.616 39.115 38.460 0.064 0.000 1.218 97 Y HN 0.330 nan 8.280 nan 0.000 0.508 98 G N 1.575 110.439 108.800 0.107 0.000 2.254 98 G HA2 -0.275 3.674 3.960 -0.019 0.000 0.225 98 G HA3 -0.275 3.674 3.960 -0.019 0.000 0.225 98 G C -0.113 174.766 174.900 -0.036 0.000 1.003 98 G CA -0.061 44.945 45.100 -0.156 0.000 0.622 98 G HN 0.598 nan 8.290 nan 0.000 0.507 99 D N 1.960 122.467 120.400 0.178 0.000 2.441 99 D HA 0.541 5.170 4.640 -0.019 0.000 0.221 99 D C 1.423 177.806 176.300 0.138 0.000 1.156 99 D CA 0.788 54.919 54.000 0.219 0.000 0.896 99 D CB 0.614 41.597 40.800 0.305 0.000 1.028 99 D HN 0.583 nan 8.370 nan 0.000 0.509 100 E N 3.588 123.824 120.200 0.060 0.000 2.478 100 E HA -0.131 4.208 4.350 -0.019 0.000 0.198 100 E C 1.792 178.366 176.600 -0.044 0.000 1.046 100 E CA 0.555 56.965 56.400 0.016 0.000 0.870 100 E CB -0.413 29.285 29.700 -0.003 0.000 0.818 100 E HN 0.508 nan 8.360 nan 0.000 0.527 101 R N -1.395 119.043 120.500 -0.103 0.000 2.152 101 R HA 0.056 4.385 4.340 -0.019 0.000 0.232 101 R C 0.058 176.016 176.300 -0.570 0.000 1.117 101 R CA 0.878 56.761 56.100 -0.362 0.000 0.981 101 R CB -0.158 29.825 30.300 -0.528 0.000 0.870 101 R HN 0.459 nan 8.270 nan 0.000 0.451 111 E N 1.796 121.918 120.200 -0.130 0.000 2.465 111 E HA 0.102 4.441 4.350 -0.019 0.000 0.191 111 E C 1.367 177.884 176.600 -0.138 0.000 1.053 111 E CA 0.102 56.415 56.400 -0.145 0.000 0.869 111 E CB 0.675 30.436 29.700 0.101 0.000 0.977 111 E HN 0.410 nan 8.360 nan 0.000 0.483 112 K N 0.910 121.224 120.400 -0.142 0.000 2.209 112 K HA -0.079 4.230 4.320 -0.019 0.000 0.204 112 K C 1.772 178.288 176.600 -0.139 0.000 1.048 112 K CA 0.684 56.909 56.287 -0.103 0.000 0.940 112 K CB 0.254 32.703 32.500 -0.084 0.000 0.729 112 K HN -0.079 nan 8.250 nan 0.000 0.451 113 V N 0.947 120.701 119.914 -0.267 0.000 2.548 113 V HA -0.169 3.940 4.120 -0.019 0.000 0.249 113 V C 1.820 177.884 176.094 -0.050 0.000 1.055 113 V CA 1.269 63.428 62.300 -0.235 0.000 1.065 113 V CB -0.505 31.128 31.823 -0.317 0.000 0.681 113 V HN 0.226 nan 8.190 nan 0.000 0.462 114 F N -0.147 119.815 119.950 0.020 0.000 2.186 114 F HA -0.050 4.469 4.527 -0.014 0.000 0.299 114 F C 2.182 177.977 175.800 -0.008 0.000 1.090 114 F CA 0.763 58.788 58.000 0.043 0.000 1.307 114 F CB -0.957 38.080 39.000 0.062 0.000 1.019 114 F HN 0.101 nan 8.300 nan 0.000 0.489 115 I N -1.401 119.230 120.570 0.102 0.000 2.252 115 I HA -0.326 3.833 4.170 -0.019 0.000 0.245 115 I C 2.554 178.487 176.117 -0.305 0.000 1.102 115 I CA 1.154 62.384 61.300 -0.117 0.000 1.385 115 I CB -0.497 37.403 38.000 -0.167 0.000 1.064 115 I HN 0.320 nan 8.210 nan 0.000 0.414 116 W N 2.086 123.147 121.300 -0.398 0.000 2.358 116 W HA -0.219 4.429 4.660 -0.020 0.000 0.303 116 W C 2.415 178.658 176.519 -0.461 0.000 1.208 116 W CA 2.033 59.087 57.345 -0.486 0.000 1.274 116 W CB -0.292 28.846 29.460 -0.538 0.000 1.138 116 W HN 0.130 nan 8.180 nan 0.000 0.515 117 T N 0.357 114.827 114.554 -0.141 0.000 2.684 117 T HA -0.300 4.039 4.350 -0.019 0.000 0.267 117 T C 1.594 176.141 174.700 -0.256 0.000 1.036 117 T CA 1.966 64.029 62.100 -0.061 0.000 1.148 117 T CB -0.581 68.417 68.868 0.216 0.000 0.863 117 T HN 0.300 nan 8.240 nan 0.000 0.436 118 E N 0.882 120.860 120.200 -0.370 0.000 2.110 118 E HA -0.197 4.142 4.350 -0.019 0.000 0.193 118 E C 2.264 178.684 176.600 -0.300 0.000 0.988 118 E CA 1.101 57.136 56.400 -0.609 0.000 0.804 118 E CB -0.063 29.488 29.700 -0.249 0.000 0.745 118 E HN 0.399 nan 8.360 nan 0.000 0.458 119 K N 0.613 120.759 120.400 -0.422 0.000 2.057 119 K HA -0.221 4.088 4.320 -0.019 0.000 0.207 119 K C 2.125 178.525 176.600 -0.333 0.000 1.049 119 K CA 1.655 57.701 56.287 -0.402 0.000 0.931 119 K CB -0.033 31.946 32.500 -0.867 0.000 0.714 119 K HN 0.104 nan 8.250 nan 0.000 0.440 120 E N -0.333 119.622 120.200 -0.409 0.000 2.047 120 E HA -0.204 4.135 4.350 -0.019 0.000 0.191 120 E C 1.832 178.348 176.600 -0.140 0.000 0.987 120 E CA 1.039 57.273 56.400 -0.277 0.000 0.799 120 E CB -0.223 29.385 29.700 -0.154 0.000 0.752 120 E HN 0.308 nan 8.360 nan 0.000 0.449 121 F N 1.527 121.330 119.950 -0.246 0.000 2.087 121 F HA -0.229 4.288 4.527 -0.015 0.000 0.299 121 F C 2.363 178.084 175.800 -0.132 0.000 1.100 121 F CA 1.963 59.845 58.000 -0.197 0.000 1.226 121 F CB -0.062 38.728 39.000 -0.350 0.000 0.983 121 F HN -0.090 nan 8.300 nan 0.000 0.479 122 R N -0.139 120.348 120.500 -0.021 0.000 2.115 122 R HA -0.132 4.197 4.340 -0.019 0.000 0.230 122 R C 1.989 178.223 176.300 -0.110 0.000 1.111 122 R CA 1.267 57.350 56.100 -0.028 0.000 0.976 122 R CB -0.390 29.974 30.300 0.106 0.000 0.870 122 R HN 0.285 nan 8.270 nan 0.000 0.445 123 N N 0.520 119.146 118.700 -0.123 0.000 2.188 123 N HA -0.096 4.633 4.740 -0.019 0.000 0.184 123 N C 1.712 177.130 175.510 -0.154 0.000 1.018 123 N CA 1.021 53.993 53.050 -0.131 0.000 0.858 123 N CB -0.014 38.372 38.487 -0.168 0.000 0.989 123 N HN 0.190 nan 8.380 nan 0.000 0.426 124 L N 1.069 122.165 121.223 -0.212 0.000 2.093 124 L HA -0.066 4.262 4.340 -0.019 0.000 0.208 124 L C 2.175 178.894 176.870 -0.252 0.000 1.085 124 L CA 0.919 55.626 54.840 -0.222 0.000 0.755 124 L CB -0.207 41.689 42.059 -0.271 0.000 0.904 124 L HN 0.076 nan 8.230 nan 0.000 0.435 125 E N -0.064 119.930 120.200 -0.344 0.000 2.106 125 E HA -0.219 4.120 4.350 -0.019 0.000 0.192 125 E C 2.208 178.717 176.600 -0.152 0.000 0.984 125 E CA 0.847 57.079 56.400 -0.280 0.000 0.806 125 E CB -0.098 29.424 29.700 -0.297 0.000 0.750 125 E HN 0.369 nan 8.360 nan 0.000 0.458 126 R N 0.420 120.843 120.500 -0.129 0.000 2.075 126 R HA -0.052 4.277 4.340 -0.019 0.000 0.232 126 R C 2.204 178.461 176.300 -0.073 0.000 1.126 126 R CA 1.139 57.189 56.100 -0.083 0.000 0.963 126 R CB -0.074 30.184 30.300 -0.069 0.000 0.858 126 R HN 0.092 nan 8.270 nan 0.000 0.435 127 A N 1.147 123.921 122.820 -0.078 0.000 1.873 127 A HA -0.196 4.113 4.320 -0.019 0.000 0.215 127 A C 2.059 179.595 177.584 -0.079 0.000 1.186 127 A CA 1.672 53.671 52.037 -0.062 0.000 0.616 127 A CB -0.381 18.596 19.000 -0.039 0.000 0.823 127 A HN 0.248 nan 8.150 nan 0.000 0.442 128 K N -0.013 120.331 120.400 -0.094 0.000 2.057 128 K HA -0.161 4.148 4.320 -0.019 0.000 0.207 128 K C 2.040 178.599 176.600 -0.068 0.000 1.049 128 K CA 1.664 57.898 56.287 -0.088 0.000 0.931 128 K CB -0.145 32.297 32.500 -0.097 0.000 0.714 128 K HN 0.436 nan 8.250 nan 0.000 0.440 129 E N 0.131 120.294 120.200 -0.061 0.000 2.153 129 E HA -0.119 4.220 4.350 -0.019 0.000 0.194 129 E C 1.212 177.787 176.600 -0.042 0.000 0.988 129 E CA 1.249 57.624 56.400 -0.042 0.000 0.811 129 E CB -0.068 29.610 29.700 -0.036 0.000 0.746 129 E HN 0.371 nan 8.360 nan 0.000 0.466 130 A N -0.343 122.447 122.820 -0.050 0.000 2.238 130 A HA 0.279 4.588 4.320 -0.019 0.000 0.208 130 A C 1.526 179.076 177.584 -0.058 0.000 1.177 130 A CA 1.028 53.037 52.037 -0.047 0.000 0.804 130 A CB -0.290 18.685 19.000 -0.042 0.000 0.823 130 A HN 0.354 nan 8.150 nan 0.000 0.482 131 G N -1.436 107.321 108.800 -0.071 0.000 2.132 131 G HA2 -0.181 3.768 3.960 -0.019 0.000 0.234 131 G HA3 -0.181 3.768 3.960 -0.019 0.000 0.234 131 G C 0.102 174.923 174.900 -0.131 0.000 0.989 131 G CA 0.071 45.119 45.100 -0.088 0.000 0.676 131 G HN 0.732 nan 8.290 nan 0.000 0.522 132 V N 0.919 120.747 119.914 -0.143 0.000 2.583 132 V HA 0.567 4.676 4.120 -0.019 0.000 0.287 132 V C 1.245 177.192 176.094 -0.245 0.000 1.051 132 V CA 0.490 62.656 62.300 -0.223 0.000 1.010 132 V CB 1.755 33.467 31.823 -0.186 0.000 0.988 132 V HN 0.562 nan 8.190 nan 0.000 0.478 133 S N 4.912 120.393 115.700 -0.365 0.000 2.498 133 S HA 0.401 4.860 4.470 -0.019 0.000 0.314 133 S C -0.406 174.055 174.600 -0.231 0.000 1.141 133 S CA -0.556 57.429 58.200 -0.359 0.000 1.087 133 S CB -0.473 62.396 63.200 -0.551 0.000 1.178 133 S HN 0.789 nan 8.310 nan 0.000 0.533 134 V N 3.011 122.884 119.914 -0.069 0.000 3.074 134 V HA 0.793 4.901 4.120 -0.019 0.000 0.314 134 V C -2.899 173.248 176.094 0.089 0.000 1.117 134 V CA -2.984 59.349 62.300 0.055 0.000 1.014 134 V CB 0.987 32.809 31.823 -0.000 0.000 1.057 134 V HN 0.471 nan 8.190 nan 0.000 0.438 135 P HA 0.225 nan 4.420 nan 0.000 0.268 135 P C -0.788 176.409 177.300 -0.172 0.000 1.205 135 P CA 0.069 63.128 63.100 -0.068 0.000 0.771 135 P CB 0.283 31.894 31.700 -0.149 0.000 0.858 136 Q N 5.259 124.929 119.800 -0.216 0.000 2.247 136 Q HA 0.072 4.401 4.340 -0.019 0.000 0.288 136 Q C -2.084 173.553 176.000 -0.604 0.000 1.079 136 Q CA -1.085 54.528 55.803 -0.317 0.000 0.932 136 Q CB -0.309 28.300 28.738 -0.215 0.000 1.133 136 Q HN 0.294 nan 8.270 nan 0.000 0.377 137 P HA 0.011 nan 4.420 nan 0.000 0.281 137 P C -0.872 176.256 177.300 -0.287 0.000 1.252 137 P CA 0.058 62.895 63.100 -0.439 0.000 0.778 137 P CB 0.722 32.059 31.700 -0.604 0.000 0.895 138 Y N 1.057 121.338 120.300 -0.032 0.000 2.331 138 Y HA 0.261 4.800 4.550 -0.018 0.000 0.282 138 Y C 1.703 177.752 175.900 0.248 0.000 1.140 138 Y CA 0.579 58.554 58.100 -0.207 0.000 1.198 138 Y CB -0.398 37.854 38.460 -0.347 0.000 1.159 138 Y HN 0.315 nan 8.280 nan 0.000 0.512 139 T N -1.356 113.374 114.554 0.293 0.000 2.769 139 T HA 0.533 4.871 4.350 -0.019 0.000 0.306 139 T C -1.934 172.607 174.700 -0.265 0.000 1.400 139 T CA -0.524 61.490 62.100 -0.143 0.000 1.007 139 T CB 0.980 69.510 68.868 -0.563 0.000 1.392 139 T HN 0.176 nan 8.240 nan 0.000 0.500 143 N N 1.647 120.555 118.700 0.347 0.000 2.268 143 N HA 0.097 4.825 4.740 -0.019 0.000 0.204 143 N C -0.285 175.419 175.510 0.324 0.000 1.124 143 N CA 0.067 53.382 53.050 0.441 0.000 0.838 143 N CB 0.593 39.348 38.487 0.447 0.000 0.994 143 N HN 0.008 nan 8.380 nan 0.000 0.489 144 V N 1.636 121.686 119.914 0.227 0.000 2.495 144 V HA 0.439 4.547 4.120 -0.019 0.000 0.298 144 V C -0.691 175.508 176.094 0.174 0.000 1.031 144 V CA -1.011 61.389 62.300 0.168 0.000 0.871 144 V CB 1.744 33.620 31.823 0.089 0.000 0.988 144 V HN 0.187 nan 8.190 nan 0.000 0.432 145 L N 6.554 127.881 121.223 0.173 0.000 2.362 145 L HA 0.740 5.068 4.340 -0.019 0.000 0.275 145 L C -0.872 176.079 176.870 0.135 0.000 0.998 145 L CA 0.060 55.014 54.840 0.190 0.000 0.820 145 L CB 1.491 43.688 42.059 0.231 0.000 1.270 145 L HN 0.543 nan 8.230 nan 0.000 0.415 149 F N 6.033 125.982 119.950 -0.001 0.000 2.467 149 F HA 0.354 4.869 4.527 -0.019 0.000 0.362 149 F C -0.427 175.339 175.800 -0.056 0.000 1.090 149 F CA -0.345 57.657 58.000 0.003 0.000 1.202 149 F CB 0.459 39.523 39.000 0.107 0.000 1.113 149 F HN 0.317 nan 8.300 nan 0.000 0.541 150 I N 6.864 126.939 120.570 -0.824 0.000 2.306 150 I HA 0.602 4.760 4.170 -0.019 0.000 0.288 150 I C 0.489 176.079 176.117 -0.880 0.000 1.036 150 I CA -0.255 60.586 61.300 -0.765 0.000 1.221 150 I CB -0.151 37.354 38.000 -0.825 0.000 1.385 150 I HN 0.791 nan 8.210 nan 0.000 0.472 151 G N 6.439 114.946 108.800 -0.488 0.000 2.350 151 G HA2 0.328 4.277 3.960 -0.019 0.000 0.276 151 G HA3 0.328 4.277 3.960 -0.019 0.000 0.276 151 G C -1.630 173.363 174.900 0.154 0.000 1.313 151 G CA -0.726 44.257 45.100 -0.195 0.000 0.903 151 G HN 0.473 nan 8.290 nan 0.000 0.490 152 E N -0.242 120.108 120.200 0.250 0.000 2.390 152 E HA 0.536 4.875 4.350 -0.019 0.000 0.277 152 E C -1.144 175.547 176.600 0.152 0.000 0.939 152 E CA -0.856 55.672 56.400 0.213 0.000 0.769 152 E CB 2.208 31.970 29.700 0.104 0.000 1.251 152 E HN 0.410 nan 8.360 nan 0.000 0.450 153 D N 1.689 122.127 120.400 0.064 0.000 2.737 153 D HA -0.232 4.396 4.640 -0.019 0.000 0.233 153 D C -0.476 175.715 176.300 -0.182 0.000 1.155 153 D CA 1.746 55.716 54.000 -0.050 0.000 0.667 153 D CB -0.741 40.047 40.800 -0.021 0.000 1.060 153 D HN 0.834 nan 8.370 nan 0.000 0.427 154 E N -3.157 116.831 120.200 -0.353 0.000 3.763 154 E HA -0.262 4.077 4.350 -0.019 0.000 0.319 154 E C 0.148 176.648 176.600 -0.168 0.000 0.804 154 E CA 0.475 56.393 56.400 -0.803 0.000 1.196 154 E CB -1.067 28.009 29.700 -1.040 0.000 1.607 154 E HN 0.315 nan 8.360 nan 0.000 0.431 155 L N 1.611 122.926 121.223 0.154 0.000 2.294 155 L HA 0.393 4.721 4.340 -0.019 0.000 0.283 155 L C -2.369 174.699 176.870 0.329 0.000 1.015 155 L CA -2.029 52.937 54.840 0.210 0.000 0.831 155 L CB 0.817 42.931 42.059 0.090 0.000 1.217 155 L HN -0.262 nan 8.230 nan 0.000 0.420 156 P HA 0.146 nan 4.420 nan 0.000 0.271 156 P C -0.613 176.623 177.300 -0.107 0.000 1.216 156 P CA -0.304 62.738 63.100 -0.097 0.000 0.771 156 P CB 0.925 32.599 31.700 -0.043 0.000 0.864 157 A N 6.137 128.828 122.820 -0.215 0.000 2.507 157 A HA 0.299 4.608 4.320 -0.019 0.000 0.235 157 A C -1.722 175.818 177.584 -0.074 0.000 1.070 157 A CA -0.801 51.160 52.037 -0.128 0.000 0.768 157 A CB -1.344 17.543 19.000 -0.187 0.000 1.011 157 A HN 0.475 nan 8.150 nan 0.000 0.502 158 P HA 0.233 nan 4.420 nan 0.000 0.278 158 P C 0.095 177.401 177.300 0.009 0.000 1.238 158 P CA -0.074 63.028 63.100 0.004 0.000 0.794 158 P CB 0.674 32.394 31.700 0.033 0.000 0.955 159 T N -0.456 114.082 114.554 -0.026 0.000 2.828 159 T HA 0.196 4.534 4.350 -0.019 0.000 0.290 159 T C 1.730 176.375 174.700 -0.092 0.000 1.019 159 T CA -0.718 61.348 62.100 -0.058 0.000 1.031 159 T CB 0.170 68.977 68.868 -0.102 0.000 1.001 159 T HN 0.236 nan 8.240 nan 0.000 0.531 160 L N 1.048 122.171 121.223 -0.167 0.000 2.127 160 L HA -0.065 4.263 4.340 -0.019 0.000 0.211 160 L C 2.849 179.598 176.870 -0.201 0.000 1.089 160 L CA 0.806 55.521 54.840 -0.208 0.000 0.757 160 L CB -0.759 41.052 42.059 -0.412 0.000 0.899 160 L HN 0.610 nan 8.230 nan 0.000 0.434 161 V N 0.035 119.734 119.914 -0.358 0.000 2.548 161 V HA -0.230 3.879 4.120 -0.019 0.000 0.249 161 V C 2.260 178.280 176.094 -0.123 0.000 1.055 161 V CA 1.783 63.904 62.300 -0.299 0.000 1.065 161 V CB -0.069 31.314 31.823 -0.733 0.000 0.681 161 V HN 0.483 nan 8.190 nan 0.000 0.462 162 E N -0.277 119.859 120.200 -0.105 0.000 2.152 162 E HA -0.133 4.205 4.350 -0.019 0.000 0.192 162 E C 2.203 178.795 176.600 -0.013 0.000 0.983 162 E CA 1.118 57.495 56.400 -0.039 0.000 0.818 162 E CB -0.126 29.558 29.700 -0.026 0.000 0.758 162 E HN 0.539 nan 8.360 nan 0.000 0.467 163 L N 0.247 121.459 121.223 -0.018 0.000 1.989 163 L HA -0.204 4.125 4.340 -0.019 0.000 0.211 163 L C 1.826 178.692 176.870 -0.007 0.000 1.071 163 L CA 1.366 56.200 54.840 -0.011 0.000 0.749 163 L CB -0.981 41.052 42.059 -0.043 0.000 0.890 163 L HN 0.380 nan 8.230 nan 0.000 0.431 164 G N -0.688 108.116 108.800 0.007 0.000 2.602 164 G HA2 -0.434 3.515 3.960 -0.019 0.000 0.310 164 G HA3 -0.434 3.515 3.960 -0.019 0.000 0.310 164 G C 0.794 175.733 174.900 0.064 0.000 1.183 164 G CA 0.729 45.872 45.100 0.070 0.000 0.979 164 G HN 0.188 nan 8.290 nan 0.000 0.545 165 R N 1.597 122.144 120.500 0.078 0.000 2.189 165 R HA 0.163 4.491 4.340 -0.019 0.000 0.218 165 R C 2.519 178.837 176.300 0.030 0.000 1.074 165 R CA 1.474 57.627 56.100 0.088 0.000 0.991 165 R CB -0.523 29.817 30.300 0.066 0.000 0.883 165 R HN 0.689 nan 8.270 nan 0.000 0.457 166 E N 0.349 120.552 120.200 0.004 0.000 2.333 166 E HA -0.204 4.134 4.350 -0.019 0.000 0.200 166 E C 1.664 178.235 176.600 -0.048 0.000 1.010 166 E CA 0.725 57.120 56.400 -0.009 0.000 0.841 166 E CB -0.146 29.554 29.700 0.000 0.000 0.757 166 E HN 0.375 nan 8.360 nan 0.000 0.508 167 L N 0.384 121.536 121.223 -0.118 0.000 2.275 167 L HA -0.154 4.174 4.340 -0.019 0.000 0.215 167 L C 2.103 178.895 176.870 -0.130 0.000 1.119 167 L CA 0.997 55.702 54.840 -0.225 0.000 0.790 167 L CB -0.074 41.646 42.059 -0.564 0.000 0.919 167 L HN 0.028 nan 8.230 nan 0.000 0.443 168 K N -0.551 119.825 120.400 -0.039 0.000 2.366 168 K HA -0.061 4.248 4.320 -0.019 0.000 0.198 168 K C 1.298 177.900 176.600 0.003 0.000 1.044 168 K CA 0.464 56.759 56.287 0.012 0.000 0.973 168 K CB 0.213 32.745 32.500 0.053 0.000 0.767 168 K HN 0.171 nan 8.250 nan 0.000 0.475 169 E N 0.501 120.698 120.200 -0.005 0.000 2.465 169 E HA 0.100 4.439 4.350 -0.019 0.000 0.191 169 E C 0.167 176.769 176.600 0.003 0.000 1.053 169 E CA 0.321 56.724 56.400 0.005 0.000 0.869 169 E CB 0.245 29.953 29.700 0.013 0.000 0.977 169 E HN 0.264 nan 8.360 nan 0.000 0.483 170 L N 0.027 121.237 121.223 -0.021 0.000 2.279 170 L HA 0.318 4.647 4.340 -0.019 0.000 0.262 170 L C 0.332 177.187 176.870 -0.025 0.000 1.019 170 L CA -1.051 53.771 54.840 -0.029 0.000 0.823 170 L CB 1.293 43.288 42.059 -0.107 0.000 1.358 170 L HN -0.269 nan 8.230 nan 0.000 0.432 171 D N 0.821 121.214 120.400 -0.011 0.000 2.600 171 D HA 0.015 4.644 4.640 -0.019 0.000 0.226 171 D C 0.931 177.229 176.300 -0.004 0.000 1.119 171 D CA 0.199 54.202 54.000 0.004 0.000 1.051 171 D CB 0.638 41.453 40.800 0.025 0.000 1.106 171 D HN 0.306 nan 8.370 nan 0.000 0.491 172 V N 2.832 122.745 119.914 -0.000 0.000 2.453 172 V HA -0.220 3.888 4.120 -0.019 0.000 0.252 172 V C 1.961 178.107 176.094 0.088 0.000 1.068 172 V CA 2.409 64.741 62.300 0.053 0.000 1.070 172 V CB -0.169 31.687 31.823 0.054 0.000 0.664 172 V HN 0.577 nan 8.190 nan 0.000 0.461 173 E N -0.459 119.773 120.200 0.053 0.000 2.106 173 E HA -0.097 4.241 4.350 -0.019 0.000 0.192 173 E C 2.166 178.802 176.600 0.060 0.000 0.984 173 E CA 1.242 57.674 56.400 0.054 0.000 0.806 173 E CB -0.565 29.154 29.700 0.033 0.000 0.750 173 E HN 0.634 nan 8.360 nan 0.000 0.458 174 G N 1.723 110.542 108.800 0.033 0.000 2.421 174 G HA2 -0.240 3.708 3.960 -0.019 0.000 0.216 174 G HA3 -0.240 3.708 3.960 -0.019 0.000 0.216 174 G C 1.624 176.524 174.900 0.001 0.000 1.171 174 G CA 1.041 46.152 45.100 0.019 0.000 0.775 174 G HN 0.266 nan 8.290 nan 0.000 0.543 175 I N -0.050 120.523 120.570 0.006 0.000 2.151 175 I HA -0.214 3.944 4.170 -0.019 0.000 0.243 175 I C 2.486 178.536 176.117 -0.113 0.000 1.080 175 I CA 1.517 62.822 61.300 0.007 0.000 1.339 175 I CB -0.466 37.548 38.000 0.023 0.000 1.039 175 I HN 0.191 nan 8.210 nan 0.000 0.409 176 F N 2.322 121.982 119.950 -0.484 0.000 2.091 176 F HA -0.276 4.239 4.527 -0.019 0.000 0.299 176 F C 2.156 177.731 175.800 -0.374 0.000 1.103 176 F CA 2.134 59.605 58.000 -0.882 0.000 1.228 176 F CB -0.753 37.692 39.000 -0.925 0.000 0.984 176 F HN 0.092 nan 8.300 nan 0.000 0.477 177 N N -0.283 118.233 118.700 -0.307 0.000 2.120 177 N HA -0.238 4.490 4.740 -0.019 0.000 0.188 177 N C 1.556 176.908 175.510 -0.263 0.000 1.024 177 N CA 1.146 54.020 53.050 -0.293 0.000 0.852 177 N CB -0.350 38.084 38.487 -0.087 0.000 1.003 177 N HN 0.317 nan 8.380 nan 0.000 0.424 178 D N 0.718 121.015 120.400 -0.172 0.000 2.117 178 D HA -0.087 4.541 4.640 -0.019 0.000 0.197 178 D C 1.886 178.106 176.300 -0.134 0.000 0.987 178 D CA 0.617 54.545 54.000 -0.121 0.000 0.829 178 D CB -0.068 40.709 40.800 -0.038 0.000 0.961 178 D HN -0.025 nan 8.370 nan 0.000 0.460 179 V N 0.102 119.939 119.914 -0.129 0.000 2.343 179 V HA -0.214 3.895 4.120 -0.019 0.000 0.247 179 V C 2.742 178.793 176.094 -0.071 0.000 1.051 179 V CA 1.291 63.601 62.300 0.016 0.000 1.036 179 V CB -0.376 31.450 31.823 0.006 0.000 0.654 179 V HN 0.102 nan 8.190 nan 0.000 0.451 180 V N 0.048 119.752 119.914 -0.350 0.000 2.307 180 V HA -0.251 3.858 4.120 -0.019 0.000 0.245 180 V C 2.531 178.523 176.094 -0.170 0.000 1.045 180 V CA 2.202 64.310 62.300 -0.320 0.000 1.024 180 V CB -0.652 30.860 31.823 -0.517 0.000 0.651 180 V HN 0.643 nan 8.190 nan 0.000 0.449 181 E N 1.007 121.100 120.200 -0.179 0.000 2.097 181 E HA -0.242 4.097 4.350 -0.019 0.000 0.196 181 E C 2.005 178.530 176.600 -0.126 0.000 1.000 181 E CA 1.870 58.190 56.400 -0.133 0.000 0.804 181 E CB -0.358 29.262 29.700 -0.134 0.000 0.740 181 E HN 0.582 nan 8.360 nan 0.000 0.454 182 N N -0.261 118.338 118.700 -0.168 0.000 2.084 182 N HA -0.134 4.595 4.740 -0.019 0.000 0.190 182 N C 1.864 177.338 175.510 -0.060 0.000 1.030 182 N CA 1.720 54.609 53.050 -0.268 0.000 0.849 182 N CB -0.198 37.846 38.487 -0.738 0.000 1.012 182 N HN 0.129 nan 8.380 nan 0.000 0.423 183 V N 1.881 121.875 119.914 0.132 0.000 2.407 183 V HA -0.209 3.900 4.120 -0.019 0.000 0.248 183 V C 2.505 178.668 176.094 0.115 0.000 1.055 183 V CA 1.447 63.869 62.300 0.203 0.000 1.049 183 V CB -0.499 31.421 31.823 0.162 0.000 0.662 183 V HN 0.342 nan 8.190 nan 0.000 0.455 184 K N 0.360 120.778 120.400 0.031 0.000 2.009 184 K HA -0.225 4.084 4.320 -0.019 0.000 0.210 184 K C 2.425 179.062 176.600 0.062 0.000 1.049 184 K CA 1.737 58.037 56.287 0.022 0.000 0.929 184 K CB -0.179 32.300 32.500 -0.034 0.000 0.714 184 K HN 0.355 nan 8.250 nan 0.000 0.440 185 R N 0.320 120.825 120.500 0.010 0.000 2.083 185 R HA -0.170 4.159 4.340 -0.019 0.000 0.237 185 R C 2.450 178.768 176.300 0.030 0.000 1.137 185 R CA 1.485 57.584 56.100 -0.001 0.000 0.951 185 R CB -0.625 29.639 30.300 -0.061 0.000 0.851 185 R HN 0.194 nan 8.270 nan 0.000 0.434 186 L N 0.134 121.388 121.223 0.051 0.000 2.013 186 L HA -0.246 4.082 4.340 -0.019 0.000 0.212 186 L C 2.157 179.091 176.870 0.106 0.000 1.073 186 L CA 1.778 56.669 54.840 0.084 0.000 0.753 186 L CB -0.704 41.455 42.059 0.167 0.000 0.890 186 L HN 0.145 nan 8.230 nan 0.000 0.432 187 Y N -0.571 119.751 120.300 0.036 0.000 2.153 187 Y HA -0.223 4.316 4.550 -0.019 0.000 0.289 187 Y C 2.624 178.532 175.900 0.014 0.000 1.127 187 Y CA 1.933 60.052 58.100 0.032 0.000 1.131 187 Y CB -0.059 38.420 38.460 0.031 0.000 0.995 187 Y HN 0.285 nan 8.280 nan 0.000 0.505 188 Q N -0.507 119.451 119.800 0.264 0.000 2.083 188 Q HA -0.135 4.193 4.340 -0.019 0.000 0.198 188 Q C 1.814 177.835 176.000 0.033 0.000 0.969 188 Q CA 1.413 57.315 55.803 0.165 0.000 0.838 188 Q CB 0.083 28.913 28.738 0.153 0.000 0.900 188 Q HN 0.490 nan 8.270 nan 0.000 0.436 189 E N -0.355 119.856 120.200 0.018 0.000 2.251 189 E HA 0.083 4.421 4.350 -0.019 0.000 0.194 189 E C 1.390 177.973 176.600 -0.028 0.000 0.964 189 E CA 0.666 57.060 56.400 -0.010 0.000 0.868 189 E CB 0.345 30.037 29.700 -0.012 0.000 0.828 189 E HN 0.233 nan 8.360 nan 0.000 0.481 190 A N 0.728 123.530 122.820 -0.029 0.000 2.169 190 A HA 0.030 4.338 4.320 -0.019 0.000 0.210 190 A C 0.485 178.030 177.584 -0.064 0.000 1.168 190 A CA 0.105 52.118 52.037 -0.040 0.000 0.813 190 A CB -0.054 18.930 19.000 -0.026 0.000 0.861 190 A HN 0.170 nan 8.150 nan 0.000 0.481 191 E N -0.930 119.206 120.200 -0.107 0.000 2.297 191 E HA -0.188 4.151 4.350 -0.019 0.000 0.228 191 E C -0.958 175.561 176.600 -0.136 0.000 1.213 191 E CA 0.560 56.846 56.400 -0.190 0.000 0.712 191 E CB -1.715 27.890 29.700 -0.159 0.000 1.202 191 E HN 0.616 nan 8.360 nan 0.000 0.376 192 L N -0.358 120.818 121.223 -0.079 0.000 2.333 192 L HA 0.686 5.015 4.340 -0.019 0.000 0.263 192 L C -0.059 176.850 176.870 0.064 0.000 1.014 192 L CA -1.218 53.616 54.840 -0.009 0.000 0.820 192 L CB 2.125 44.188 42.059 0.006 0.000 1.352 192 L HN -0.179 nan 8.230 nan 0.000 0.421 193 V N 0.837 120.812 119.914 0.102 0.000 2.487 193 V HA 0.199 4.308 4.120 -0.019 0.000 0.298 193 V C 0.663 176.842 176.094 0.143 0.000 1.028 193 V CA -0.490 61.919 62.300 0.182 0.000 0.860 193 V CB 1.424 33.389 31.823 0.237 0.000 0.991 193 V HN 0.783 nan 8.190 nan 0.000 0.427 194 H N 4.634 123.743 119.070 0.065 0.000 2.321 194 H HA -0.145 4.400 4.556 -0.019 0.000 0.300 194 H C 1.706 176.982 175.328 -0.086 0.000 1.087 194 H CA 2.199 58.242 56.048 -0.009 0.000 1.319 194 H CB 0.432 30.175 29.762 -0.032 0.000 1.379 194 H HN 0.997 nan 8.280 nan 0.000 0.501 195 A N 0.181 123.082 122.820 0.135 0.000 3.383 195 A HA -0.227 4.082 4.320 -0.019 0.000 0.264 195 A C 0.829 178.355 177.584 -0.096 0.000 1.154 195 A CA 1.565 53.569 52.037 -0.055 0.000 1.179 195 A CB -1.966 16.852 19.000 -0.303 0.000 1.133 195 A HN 0.566 nan 8.150 nan 0.000 0.933 196 D N -1.341 119.148 120.400 0.149 0.000 2.940 196 D HA 0.407 5.036 4.640 -0.019 0.000 0.366 196 D C -0.485 175.845 176.300 0.049 0.000 1.446 196 D CA -0.225 53.812 54.000 0.061 0.000 0.780 196 D CB -0.108 40.674 40.800 -0.030 0.000 1.206 196 D HN 0.476 nan 8.370 nan 0.000 0.454 197 L N 1.989 123.160 121.223 -0.087 0.000 2.315 197 L HA 0.582 4.910 4.340 -0.019 0.000 0.283 197 L C -0.195 176.522 176.870 -0.254 0.000 1.089 197 L CA 0.356 54.912 54.840 -0.473 0.000 0.833 197 L CB 0.506 42.228 42.059 -0.561 0.000 1.170 197 L HN 0.253 nan 8.230 nan 0.000 0.442 198 S N 2.526 118.065 115.700 -0.267 0.000 2.672 198 S HA 0.351 4.810 4.470 -0.019 0.000 0.271 198 S C 0.425 174.852 174.600 -0.290 0.000 1.171 198 S CA -0.206 57.893 58.200 -0.168 0.000 0.817 198 S CB 0.734 63.937 63.200 0.004 0.000 1.150 198 S HN 0.597 nan 8.310 nan 0.000 0.478 199 E N 0.490 120.403 120.200 -0.478 0.000 2.333 199 E HA -0.174 4.164 4.350 -0.019 0.000 0.198 199 E C 0.871 177.114 176.600 -0.595 0.000 1.007 199 E CA 1.357 57.246 56.400 -0.853 0.000 0.845 199 E CB -0.677 27.970 29.700 -1.756 0.000 0.766 199 E HN 0.790 nan 8.360 nan 0.000 0.507 200 Y N 1.005 121.139 120.300 -0.276 0.000 2.475 200 Y HA 0.093 4.631 4.550 -0.019 0.000 0.289 200 Y C 1.368 177.183 175.900 -0.142 0.000 1.121 200 Y CA 0.801 58.800 58.100 -0.170 0.000 1.257 200 Y CB 0.222 38.611 38.460 -0.118 0.000 1.026 200 Y HN 0.038 nan 8.280 nan 0.000 0.555 201 N N -0.074 118.600 118.700 -0.043 0.000 2.282 201 N HA 0.277 5.006 4.740 -0.019 0.000 0.240 201 N C -0.426 175.014 175.510 -0.117 0.000 1.182 201 N CA 0.271 53.285 53.050 -0.060 0.000 0.874 201 N CB 0.744 39.203 38.487 -0.047 0.000 1.126 201 N HN 0.224 nan 8.380 nan 0.000 0.516 205 I N 7.730 127.976 120.570 -0.541 0.000 2.598 205 I HA 0.250 4.408 4.170 -0.019 0.000 0.277 205 I C -0.600 175.248 176.117 -0.447 0.000 1.179 205 I CA 0.055 61.092 61.300 -0.440 0.000 1.081 205 I CB 0.554 38.451 38.000 -0.171 0.000 1.272 205 I HN 0.944 nan 8.210 nan 0.000 0.471 206 D N 2.979 122.992 120.400 -0.645 0.000 2.845 206 D HA -0.248 4.381 4.640 -0.019 0.000 0.167 206 D C 0.016 176.124 176.300 -0.320 0.000 1.672 206 D CA 2.164 55.960 54.000 -0.341 0.000 1.924 206 D CB -0.507 40.219 40.800 -0.123 0.000 1.372 206 D HN 0.727 nan 8.370 nan 0.000 0.423 207 K N -0.204 119.956 120.400 -0.400 0.000 2.522 207 K HA 0.582 4.891 4.320 -0.019 0.000 0.275 207 K C -0.004 176.528 176.600 -0.113 0.000 1.006 207 K CA -0.830 55.353 56.287 -0.173 0.000 0.890 207 K CB 2.681 35.049 32.500 -0.221 0.000 1.475 207 K HN 0.007 nan 8.250 nan 0.000 0.441 208 V N -0.832 119.125 119.914 0.072 0.000 2.775 208 V HA 0.430 4.538 4.120 -0.019 0.000 0.299 208 V C -1.206 174.809 176.094 -0.132 0.000 1.062 208 V CA -0.074 62.324 62.300 0.163 0.000 1.063 208 V CB -0.256 31.720 31.823 0.256 0.000 0.994 208 V HN 0.687 nan 8.190 nan 0.000 0.483 209 Y N 3.060 123.417 120.300 0.095 0.000 2.425 209 Y HA 0.624 5.162 4.550 -0.019 0.000 0.344 209 Y C -0.073 175.998 175.900 0.285 0.000 0.969 209 Y CA -0.735 57.400 58.100 0.057 0.000 1.052 209 Y CB 2.120 40.577 38.460 -0.005 0.000 1.215 209 Y HN 0.629 nan 8.280 nan 0.000 0.451 210 F N 4.716 124.727 119.950 0.103 0.000 2.404 210 F HA 0.634 5.149 4.527 -0.019 0.000 0.339 210 F C 0.276 176.137 175.800 0.102 0.000 1.105 210 F CA -0.937 57.104 58.000 0.069 0.000 1.087 210 F CB 1.199 40.237 39.000 0.064 0.000 1.143 210 F HN 0.346 nan 8.300 nan 0.000 0.491 211 I N -1.407 119.331 120.570 0.280 0.000 3.322 211 I HA 0.708 4.867 4.170 -0.019 0.000 0.313 211 I C -0.708 175.532 176.117 0.205 0.000 1.129 211 I CA -0.861 60.544 61.300 0.175 0.000 0.963 211 I CB 1.809 39.854 38.000 0.075 0.000 1.273 211 I HN 0.532 nan 8.210 nan 0.000 0.473 215 Q N 1.583 120.937 119.800 -0.745 0.000 2.403 215 Q HA 0.522 4.851 4.340 -0.019 0.000 0.203 215 Q C 0.909 176.672 176.000 -0.395 0.000 0.932 215 Q CA 0.671 56.142 55.803 -0.553 0.000 0.945 215 Q CB -0.036 28.294 28.738 -0.680 0.000 1.045 215 Q HN 0.616 nan 8.270 nan 0.000 0.511 216 A N 1.555 124.138 122.820 -0.396 0.000 2.462 216 A HA 0.451 4.760 4.320 -0.019 0.000 0.243 216 A C 0.357 177.882 177.584 -0.097 0.000 1.076 216 A CA 0.039 51.932 52.037 -0.240 0.000 0.773 216 A CB 0.380 19.232 19.000 -0.247 0.000 1.010 216 A HN 0.417 nan 8.150 nan 0.000 0.493 217 V N 0.075 119.993 119.914 0.006 0.000 3.074 217 V HA 0.883 4.992 4.120 -0.019 0.000 0.314 217 V C 0.289 176.430 176.094 0.078 0.000 1.117 217 V CA -0.112 62.235 62.300 0.078 0.000 1.014 217 V CB 1.198 33.061 31.823 0.067 0.000 1.057 217 V HN 1.272 nan 8.190 nan 0.000 0.438 218 T N -0.117 114.495 114.554 0.096 0.000 2.788 218 T HA 0.397 4.736 4.350 -0.019 0.000 0.280 218 T C 0.674 175.404 174.700 0.050 0.000 0.984 218 T CA -0.415 61.710 62.100 0.041 0.000 0.972 218 T CB 0.822 69.702 68.868 0.020 0.000 1.039 218 T HN 0.528 nan 8.240 nan 0.000 0.530 219 L N 0.424 121.630 121.223 -0.028 0.000 2.622 219 L HA 0.201 4.529 4.340 -0.019 0.000 0.233 219 L C 2.592 179.469 176.870 0.013 0.000 1.156 219 L CA 0.991 55.806 54.840 -0.042 0.000 0.866 219 L CB -1.301 40.652 42.059 -0.176 0.000 0.980 219 L HN 0.677 nan 8.230 nan 0.000 0.448 220 R N -1.769 118.750 120.500 0.033 0.000 2.240 220 R HA -0.009 4.320 4.340 -0.019 0.000 0.203 220 R C 0.416 176.760 176.300 0.073 0.000 1.011 220 R CA -0.064 56.057 56.100 0.035 0.000 1.007 220 R CB -0.321 29.989 30.300 0.016 0.000 0.911 220 R HN 0.359 nan 8.270 nan 0.000 0.468 221 H N 2.808 121.892 119.070 0.023 0.000 2.886 221 H HA 0.071 4.615 4.556 -0.019 0.000 0.329 221 H C -1.782 173.543 175.328 -0.007 0.000 1.044 221 H CA -1.380 54.689 56.048 0.036 0.000 1.456 221 H CB 0.797 30.614 29.762 0.093 0.000 1.464 221 H HN -0.091 nan 8.280 nan 0.000 0.573 225 E N 1.800 122.042 120.200 0.071 0.000 2.077 225 E HA -0.125 4.214 4.350 -0.019 0.000 0.193 225 E C 2.097 178.753 176.600 0.093 0.000 0.989 225 E CA 2.411 58.876 56.400 0.110 0.000 0.800 225 E CB -0.240 29.517 29.700 0.094 0.000 0.746 225 E HN 0.706 nan 8.360 nan 0.000 0.452 226 S N -0.797 114.908 115.700 0.009 0.000 2.382 226 S HA -0.174 4.284 4.470 -0.019 0.000 0.228 226 S C 1.908 176.605 174.600 0.163 0.000 1.027 226 S CA 1.006 59.232 58.200 0.043 0.000 0.991 226 S CB -0.689 62.490 63.200 -0.035 0.000 0.823 226 S HN 0.271 nan 8.310 nan 0.000 0.469 227 Y N 1.630 122.004 120.300 0.123 0.000 2.145 227 Y HA 0.081 4.619 4.550 -0.019 0.000 0.286 227 Y C 2.451 178.435 175.900 0.141 0.000 1.145 227 Y CA 0.181 58.361 58.100 0.133 0.000 1.148 227 Y CB -1.382 37.154 38.460 0.127 0.000 0.981 227 Y HN 0.313 nan 8.280 nan 0.000 0.507 228 L N 0.695 122.100 121.223 0.302 0.000 1.989 228 L HA -0.224 4.105 4.340 -0.019 0.000 0.211 228 L C 2.052 179.046 176.870 0.206 0.000 1.071 228 L CA 1.935 56.912 54.840 0.229 0.000 0.749 228 L CB -0.853 41.332 42.059 0.209 0.000 0.890 228 L HN 0.206 nan 8.230 nan 0.000 0.431 229 E N -0.808 119.528 120.200 0.227 0.000 2.118 229 E HA -0.294 4.045 4.350 -0.019 0.000 0.195 229 E C 2.333 179.122 176.600 0.314 0.000 0.992 229 E CA 1.480 58.078 56.400 0.329 0.000 0.804 229 E CB -0.214 29.690 29.700 0.339 0.000 0.741 229 E HN 0.458 nan 8.360 nan 0.000 0.458 230 R N 0.755 121.398 120.500 0.238 0.000 2.073 230 R HA -0.150 4.179 4.340 -0.019 0.000 0.229 230 R C 1.502 177.905 176.300 0.172 0.000 1.120 230 R CA 1.635 57.849 56.100 0.191 0.000 0.967 230 R CB 0.062 30.482 30.300 0.200 0.000 0.862 230 R HN 0.063 nan 8.270 nan 0.000 0.436 231 D N 0.077 120.579 120.400 0.169 0.000 2.092 231 D HA -0.154 4.475 4.640 -0.019 0.000 0.193 231 D C 1.944 178.326 176.300 0.138 0.000 0.994 231 D CA 1.511 55.580 54.000 0.115 0.000 0.828 231 D CB -0.284 40.576 40.800 0.100 0.000 0.963 231 D HN 0.079 nan 8.370 nan 0.000 0.450 232 V N 0.930 120.952 119.914 0.181 0.000 2.343 232 V HA -0.227 3.882 4.120 -0.019 0.000 0.247 232 V C 2.511 178.788 176.094 0.306 0.000 1.051 232 V CA 1.514 63.943 62.300 0.214 0.000 1.036 232 V CB -0.382 31.538 31.823 0.161 0.000 0.654 232 V HN 0.150 nan 8.190 nan 0.000 0.451 233 R N 0.193 120.890 120.500 0.327 0.000 2.091 233 R HA -0.165 4.163 4.340 -0.019 0.000 0.238 233 R C 2.259 178.676 176.300 0.197 0.000 1.136 233 R CA 1.730 57.974 56.100 0.239 0.000 0.959 233 R CB -0.415 29.948 30.300 0.106 0.000 0.856 233 R HN 0.556 nan 8.270 nan 0.000 0.437 234 N N 0.492 119.297 118.700 0.174 0.000 2.188 234 N HA -0.114 4.615 4.740 -0.019 0.000 0.184 234 N C 1.764 177.411 175.510 0.228 0.000 1.018 234 N CA 0.989 54.135 53.050 0.161 0.000 0.858 234 N CB -0.104 38.445 38.487 0.104 0.000 0.989 234 N HN 0.147 nan 8.380 nan 0.000 0.426 235 I N 1.590 122.320 120.570 0.265 0.000 2.163 235 I HA -0.156 4.003 4.170 -0.019 0.000 0.240 235 I C 2.293 178.758 176.117 0.581 0.000 1.081 235 I CA 0.704 62.267 61.300 0.438 0.000 1.353 235 I CB -0.963 37.261 38.000 0.373 0.000 1.054 235 I HN 0.047 nan 8.210 nan 0.000 0.407 236 I N 0.542 121.376 120.570 0.439 0.000 2.145 236 I HA -0.375 3.784 4.170 -0.019 0.000 0.244 236 I C 2.880 179.137 176.117 0.233 0.000 1.075 236 I CA 1.618 63.114 61.300 0.326 0.000 1.332 236 I CB -0.518 37.641 38.000 0.265 0.000 1.033 236 I HN 0.285 nan 8.210 nan 0.000 0.410 237 R N 0.804 121.428 120.500 0.207 0.000 2.073 237 R HA -0.238 4.091 4.340 -0.019 0.000 0.234 237 R C 2.511 178.886 176.300 0.126 0.000 1.134 237 R CA 1.899 58.078 56.100 0.132 0.000 0.952 237 R CB -0.527 29.843 30.300 0.117 0.000 0.850 237 R HN 0.265 nan 8.270 nan 0.000 0.433 238 F N 0.639 120.622 119.950 0.054 0.000 2.102 238 F HA -0.157 4.359 4.527 -0.018 0.000 0.298 238 F C 1.577 177.355 175.800 -0.038 0.000 1.105 238 F CA 1.576 59.548 58.000 -0.047 0.000 1.239 238 F CB -0.395 38.507 39.000 -0.164 0.000 0.991 238 F HN -0.033 nan 8.300 nan 0.000 0.474 239 F N 0.471 120.493 119.950 0.120 0.000 2.558 239 F HA -0.055 4.460 4.527 -0.019 0.000 0.298 239 F C 2.789 178.522 175.800 -0.111 0.000 1.119 239 F CA 1.007 59.016 58.000 0.015 0.000 1.451 239 F CB -0.944 38.118 39.000 0.103 0.000 1.091 239 F HN 0.106 nan 8.300 nan 0.000 0.563 240 S N -0.029 115.674 115.700 0.005 0.000 2.442 240 S HA -0.174 4.284 4.470 -0.019 0.000 0.236 240 S C 1.733 176.227 174.600 -0.177 0.000 1.007 240 S CA 0.809 58.964 58.200 -0.076 0.000 0.965 240 S CB -0.482 62.684 63.200 -0.057 0.000 0.773 240 S HN 0.405 nan 8.310 nan 0.000 0.504 241 K N -0.210 119.990 120.400 -0.335 0.000 2.432 241 K HA 0.047 4.355 4.320 -0.019 0.000 0.196 241 K C 0.021 176.118 176.600 -0.838 0.000 1.038 241 K CA 0.741 56.661 56.287 -0.611 0.000 0.986 241 K CB -0.116 31.888 32.500 -0.827 0.000 0.782 241 K HN 0.585 nan 8.250 nan 0.000 0.485 242 Y N -0.516 119.645 120.300 -0.231 0.000 2.706 242 Y HA 0.239 4.778 4.550 -0.019 0.000 0.255 242 Y C 1.106 176.953 175.900 -0.089 0.000 1.163 242 Y CA -0.210 57.794 58.100 -0.161 0.000 1.174 242 Y CB 1.193 39.545 38.460 -0.180 0.000 1.200 242 Y HN 0.161 nan 8.280 nan 0.000 0.544 243 G N -0.098 108.694 108.800 -0.014 0.000 2.175 243 G HA2 -0.257 3.692 3.960 -0.019 0.000 0.244 243 G HA3 -0.257 3.692 3.960 -0.019 0.000 0.244 243 G C -0.243 174.635 174.900 -0.038 0.000 0.982 243 G CA 0.064 45.150 45.100 -0.023 0.000 0.641 243 G HN 0.110 nan 8.290 nan 0.000 0.527 244 V N 2.573 122.460 119.914 -0.045 0.000 2.408 244 V HA 0.448 4.557 4.120 -0.019 0.000 0.267 244 V C 0.116 176.081 176.094 -0.216 0.000 1.047 244 V CA -0.643 61.564 62.300 -0.154 0.000 0.937 244 V CB 1.440 33.109 31.823 -0.257 0.000 0.999 244 V HN 0.227 nan 8.190 nan 0.000 0.472 245 K N 4.386 124.672 120.400 -0.190 0.000 2.211 245 K HA 0.858 5.167 4.320 -0.019 0.000 0.275 245 K C -0.237 176.258 176.600 -0.176 0.000 1.024 245 K CA -0.148 56.053 56.287 -0.143 0.000 0.887 245 K CB 1.874 34.326 32.500 -0.080 0.000 1.084 245 K HN 0.776 nan 8.250 nan 0.000 0.463 246 A N 2.469 125.210 122.820 -0.130 0.000 2.604 246 A HA 0.455 4.763 4.320 -0.019 0.000 0.295 246 A C -1.576 176.026 177.584 0.030 0.000 1.067 246 A CA -0.892 51.103 52.037 -0.069 0.000 0.683 246 A CB 1.134 20.039 19.000 -0.159 0.000 1.281 246 A HN 0.584 nan 8.150 nan 0.000 0.407 247 D N 1.273 121.715 120.400 0.070 0.000 2.233 247 D HA 0.326 4.955 4.640 -0.019 0.000 0.240 247 D C 0.862 177.253 176.300 0.152 0.000 1.074 247 D CA -0.248 53.816 54.000 0.107 0.000 0.838 247 D CB 1.283 42.127 40.800 0.074 0.000 1.124 247 D HN 0.428 nan 8.370 nan 0.000 0.475 248 F N 2.616 122.598 119.950 0.052 0.000 2.063 248 F HA -0.297 4.218 4.527 -0.019 0.000 0.298 248 F C 2.175 177.999 175.800 0.039 0.000 1.105 248 F CA 2.061 60.093 58.000 0.054 0.000 1.215 248 F CB 0.177 39.204 39.000 0.046 0.000 0.972 248 F HN 0.486 nan 8.300 nan 0.000 0.483 249 E N 0.352 120.560 120.200 0.013 0.000 2.051 249 E HA -0.230 4.108 4.350 -0.019 0.000 0.192 249 E C 1.291 177.806 176.600 -0.141 0.000 0.991 249 E CA 0.920 57.255 56.400 -0.108 0.000 0.799 249 E CB -0.343 29.373 29.700 0.026 0.000 0.748 249 E HN 0.640 nan 8.360 nan 0.000 0.449 253 K N 0.370 120.639 120.400 -0.218 0.000 2.097 253 K HA -0.149 4.160 4.320 -0.019 0.000 0.205 253 K C 1.644 178.160 176.600 -0.141 0.000 1.050 253 K CA 1.775 57.968 56.287 -0.157 0.000 0.938 253 K CB 0.017 32.454 32.500 -0.105 0.000 0.718 253 K HN 0.511 nan 8.250 nan 0.000 0.442 254 E N 0.659 120.783 120.200 -0.127 0.000 2.077 254 E HA -0.174 4.165 4.350 -0.019 0.000 0.193 254 E C 1.762 178.287 176.600 -0.126 0.000 0.989 254 E CA 1.172 57.510 56.400 -0.103 0.000 0.800 254 E CB 0.115 29.766 29.700 -0.082 0.000 0.746 254 E HN 0.002 nan 8.360 nan 0.000 0.452 255 V N 1.212 121.021 119.914 -0.175 0.000 2.427 255 V HA -0.183 3.926 4.120 -0.019 0.000 0.248 255 V C 2.029 177.918 176.094 -0.342 0.000 1.051 255 V CA 1.961 64.135 62.300 -0.209 0.000 1.048 255 V CB -0.314 31.370 31.823 -0.232 0.000 0.666 255 V HN 0.236 nan 8.190 nan 0.000 0.456 256 K N -0.082 120.061 120.400 -0.427 0.000 2.444 256 K HA 0.222 4.530 4.320 -0.019 0.000 0.193 256 K C 1.293 177.800 176.600 -0.155 0.000 1.024 256 K CA 0.645 56.618 56.287 -0.523 0.000 1.077 256 K CB 0.210 32.425 32.500 -0.475 0.000 0.833 256 K HN 0.534 nan 8.250 nan 0.000 0.517 257 G N 2.448 111.187 108.800 -0.102 0.000 2.221 257 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.265 257 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.265 257 G C -0.343 174.538 174.900 -0.032 0.000 1.041 257 G CA 0.415 45.494 45.100 -0.035 0.000 0.807 257 G HN 0.409 nan 8.290 nan 0.000 0.502 258 E N 0.000 120.166 120.200 -0.057 0.000 2.725 258 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 258 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 258 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440