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 1u4h_1_A DATA FIRST_RESID 2 DATA SEQUENCE KGTIVGTWIK TLRDLYGNDV VDESLKSVGW EPDRVITPLE DIDDDEVRRI DATA SEQUENCE FAKVSEKTGK NVNEIWREVG RQNIKTFSEW FPSYFAGRRL VNFLXXXDEV DATA SEQUENCE HLQLTKXIKG ATPPRLIAKP VAKDAIEXEY VSKRKXYDYF LGLIEGSSKF DATA SEQUENCE FKEEISVEEV ERGEKDGFSR LKVRIKFKNP VFEYKKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.007 0.000 0.988 2 K CA 0.000 56.293 56.287 0.009 0.000 0.838 2 K CB 0.000 32.511 32.500 0.019 0.000 1.064 3 G N 1.156 109.973 108.800 0.030 0.000 2.505 3 G HA2 -0.328 3.621 3.960 -0.018 0.000 0.220 3 G HA3 -0.328 3.621 3.960 -0.018 0.000 0.220 3 G C 1.182 176.123 174.900 0.068 0.000 1.145 3 G CA 1.974 47.101 45.100 0.045 0.000 0.761 3 G HN 0.690 nan 8.290 nan 0.000 0.571 4 T N 0.427 115.044 114.554 0.105 0.000 2.699 4 T HA -0.147 4.192 4.350 -0.018 0.000 0.268 4 T C 2.319 177.125 174.700 0.177 0.000 1.036 4 T CA 1.445 63.673 62.100 0.214 0.000 1.147 4 T CB -0.201 68.843 68.868 0.294 0.000 0.862 4 T HN 0.083 nan 8.240 nan 0.000 0.446 5 I N 1.055 121.616 120.570 -0.016 0.000 2.286 5 I HA -0.025 4.135 4.170 -0.018 0.000 0.245 5 I C 2.685 178.388 176.117 -0.691 0.000 1.104 5 I CA 0.785 61.901 61.300 -0.307 0.000 1.397 5 I CB -1.482 36.282 38.000 -0.393 0.000 1.072 5 I HN 0.198 nan 8.210 nan 0.000 0.417 6 V N 1.437 121.075 119.914 -0.459 0.000 2.490 6 V HA -0.176 3.934 4.120 -0.018 0.000 0.250 6 V C 2.679 178.805 176.094 0.053 0.000 1.061 6 V CA 1.858 64.033 62.300 -0.209 0.000 1.064 6 V CB -1.473 30.418 31.823 0.113 0.000 0.670 6 V HN 0.501 nan 8.190 nan 0.000 0.461 7 G N 0.548 109.401 108.800 0.089 0.000 2.421 7 G HA2 -0.299 3.650 3.960 -0.018 0.000 0.216 7 G HA3 -0.299 3.650 3.960 -0.018 0.000 0.216 7 G C 1.809 176.785 174.900 0.126 0.000 1.171 7 G CA 1.683 46.919 45.100 0.227 0.000 0.775 7 G HN 0.573 nan 8.290 nan 0.000 0.543 8 T N -2.604 111.880 114.554 -0.116 0.000 2.833 8 T HA -0.151 4.188 4.350 -0.018 0.000 0.269 8 T C 2.014 176.647 174.700 -0.113 0.000 1.054 8 T CA 1.272 63.094 62.100 -0.464 0.000 1.135 8 T CB -0.330 68.174 68.868 -0.605 0.000 0.869 8 T HN 0.329 nan 8.240 nan 0.000 0.466 9 W N 1.374 122.629 121.300 -0.074 0.000 2.381 9 W HA 0.206 4.858 4.660 -0.013 0.000 0.301 9 W C 2.231 178.733 176.519 -0.029 0.000 1.205 9 W CA -0.769 56.565 57.345 -0.019 0.000 1.285 9 W CB -1.016 28.508 29.460 0.107 0.000 1.133 9 W HN 0.226 nan 8.180 nan 0.000 0.521 10 I N 0.707 121.430 120.570 0.255 0.000 2.226 10 I HA -0.278 3.882 4.170 -0.018 0.000 0.245 10 I C 2.281 178.449 176.117 0.086 0.000 1.100 10 I CA 1.502 62.896 61.300 0.157 0.000 1.374 10 I CB -1.649 36.477 38.000 0.210 0.000 1.057 10 I HN 0.053 nan 8.210 nan 0.000 0.413 11 K N 0.628 121.076 120.400 0.080 0.000 2.057 11 K HA -0.166 4.143 4.320 -0.018 0.000 0.207 11 K C 2.079 178.660 176.600 -0.031 0.000 1.049 11 K CA 1.950 58.263 56.287 0.043 0.000 0.931 11 K CB -0.053 32.474 32.500 0.045 0.000 0.714 11 K HN 0.204 nan 8.250 nan 0.000 0.440 12 T N 1.852 116.368 114.554 -0.063 0.000 2.788 12 T HA -0.105 4.235 4.350 -0.018 0.000 0.268 12 T C 1.757 176.372 174.700 -0.141 0.000 1.044 12 T CA 1.324 63.363 62.100 -0.101 0.000 1.139 12 T CB -0.114 68.715 68.868 -0.064 0.000 0.867 12 T HN 0.169 nan 8.240 nan 0.000 0.454 13 L N 0.268 121.426 121.223 -0.108 0.000 2.083 13 L HA -0.081 4.249 4.340 -0.018 0.000 0.209 13 L C 2.849 179.656 176.870 -0.104 0.000 1.083 13 L CA 1.371 56.137 54.840 -0.124 0.000 0.752 13 L CB -0.425 41.548 42.059 -0.143 0.000 0.899 13 L HN 0.158 nan 8.230 nan 0.000 0.433 14 R N -0.194 120.268 120.500 -0.065 0.000 2.092 14 R HA -0.131 4.198 4.340 -0.018 0.000 0.231 14 R C 1.820 178.069 176.300 -0.086 0.000 1.119 14 R CA 1.350 57.424 56.100 -0.043 0.000 0.970 14 R CB -0.308 29.992 30.300 -0.001 0.000 0.864 14 R HN 0.365 nan 8.270 nan 0.000 0.440 15 D N 0.491 120.822 120.400 -0.115 0.000 2.219 15 D HA -0.096 4.534 4.640 -0.018 0.000 0.205 15 D C 1.859 178.024 176.300 -0.225 0.000 0.970 15 D CA 1.022 54.943 54.000 -0.132 0.000 0.851 15 D CB 0.113 40.844 40.800 -0.114 0.000 0.943 15 D HN 0.232 nan 8.370 nan 0.000 0.488 16 L N -1.267 119.717 121.223 -0.399 0.000 2.221 16 L HA -0.004 4.326 4.340 -0.018 0.000 0.202 16 L C 1.432 177.836 176.870 -0.776 0.000 1.074 16 L CA 0.658 55.068 54.840 -0.717 0.000 0.795 16 L CB -0.024 41.299 42.059 -1.228 0.000 0.960 16 L HN 0.021 nan 8.230 nan 0.000 0.458 17 Y N -0.619 119.621 120.300 -0.099 0.000 2.500 17 Y HA 0.499 5.041 4.550 -0.013 0.000 0.246 17 Y C 1.053 176.907 175.900 -0.078 0.000 1.146 17 Y CA -0.071 57.970 58.100 -0.098 0.000 1.230 17 Y CB 0.828 39.205 38.460 -0.138 0.000 1.214 17 Y HN 0.098 nan 8.280 nan 0.000 0.526 18 G N 1.036 109.845 108.800 0.016 0.000 2.663 18 G HA2 -0.262 3.687 3.960 -0.018 0.000 0.686 18 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.686 18 G C -0.292 174.615 174.900 0.012 0.000 1.246 18 G CA -0.244 44.862 45.100 0.010 0.000 0.795 18 G HN 0.372 nan 8.290 nan 0.000 0.627 19 N N -0.293 118.411 118.700 0.007 0.000 2.223 19 N HA -0.050 4.679 4.740 -0.018 0.000 0.185 19 N C 1.789 177.304 175.510 0.007 0.000 1.016 19 N CA 1.440 54.497 53.050 0.011 0.000 0.863 19 N CB -0.011 38.484 38.487 0.014 0.000 0.983 19 N HN 0.692 nan 8.380 nan 0.000 0.429 20 D N 0.182 120.584 120.400 0.003 0.000 2.097 20 D HA -0.086 4.544 4.640 -0.018 0.000 0.197 20 D C 1.780 178.071 176.300 -0.016 0.000 0.984 20 D CA 0.702 54.700 54.000 -0.004 0.000 0.826 20 D CB 0.094 40.891 40.800 -0.005 0.000 0.973 20 D HN -0.063 nan 8.370 nan 0.000 0.460 21 V N -0.136 119.767 119.914 -0.019 0.000 2.343 21 V HA -0.211 3.899 4.120 -0.018 0.000 0.247 21 V C 2.460 178.516 176.094 -0.063 0.000 1.051 21 V CA 1.248 63.519 62.300 -0.048 0.000 1.036 21 V CB -0.239 31.555 31.823 -0.049 0.000 0.654 21 V HN 0.198 nan 8.190 nan 0.000 0.451 22 V N 0.019 119.909 119.914 -0.040 0.000 2.307 22 V HA -0.214 3.895 4.120 -0.018 0.000 0.245 22 V C 2.271 178.346 176.094 -0.031 0.000 1.045 22 V CA 2.085 64.355 62.300 -0.049 0.000 1.024 22 V CB -0.696 31.115 31.823 -0.020 0.000 0.651 22 V HN 0.545 nan 8.190 nan 0.000 0.449 23 D N -0.193 120.205 120.400 -0.004 0.000 2.123 23 D HA -0.151 4.478 4.640 -0.018 0.000 0.196 23 D C 2.254 178.554 176.300 0.000 0.000 0.992 23 D CA 1.081 55.090 54.000 0.015 0.000 0.833 23 D CB -0.177 40.636 40.800 0.022 0.000 0.954 23 D HN 0.413 nan 8.370 nan 0.000 0.455 24 E N 0.498 120.685 120.200 -0.020 0.000 2.072 24 E HA -0.050 4.289 4.350 -0.018 0.000 0.191 24 E C 2.242 178.810 176.600 -0.053 0.000 0.985 24 E CA 0.454 56.836 56.400 -0.030 0.000 0.801 24 E CB -0.274 29.405 29.700 -0.036 0.000 0.750 24 E HN 0.118 nan 8.360 nan 0.000 0.452 25 S N 1.019 116.668 115.700 -0.085 0.000 2.382 25 S HA -0.115 4.344 4.470 -0.018 0.000 0.228 25 S C 1.929 176.440 174.600 -0.150 0.000 1.027 25 S CA 0.628 58.751 58.200 -0.127 0.000 0.991 25 S CB -0.109 62.986 63.200 -0.175 0.000 0.823 25 S HN 0.073 nan 8.310 nan 0.000 0.469 26 L N 1.651 122.802 121.223 -0.120 0.000 2.056 26 L HA 0.000 4.329 4.340 -0.018 0.000 0.207 26 L C 2.150 179.003 176.870 -0.028 0.000 1.078 26 L CA 1.656 56.421 54.840 -0.126 0.000 0.749 26 L CB -0.646 41.440 42.059 0.044 0.000 0.901 26 L HN 0.192 nan 8.230 nan 0.000 0.433 27 K N -0.782 119.627 120.400 0.015 0.000 2.097 27 K HA -0.123 4.186 4.320 -0.018 0.000 0.205 27 K C 2.178 178.787 176.600 0.015 0.000 1.050 27 K CA 1.445 57.759 56.287 0.045 0.000 0.938 27 K CB -0.307 32.213 32.500 0.033 0.000 0.718 27 K HN 0.426 nan 8.250 nan 0.000 0.442 28 S N 0.935 116.618 115.700 -0.029 0.000 2.440 28 S HA -0.109 4.350 4.470 -0.018 0.000 0.240 28 S C 1.816 176.396 174.600 -0.034 0.000 1.014 28 S CA 1.304 59.484 58.200 -0.034 0.000 0.980 28 S CB -0.549 62.616 63.200 -0.058 0.000 0.775 28 S HN 0.207 nan 8.310 nan 0.000 0.499 29 V N -3.112 116.763 119.914 -0.065 0.000 3.376 29 V HA 0.736 4.846 4.120 -0.018 0.000 0.313 29 V C 1.313 177.472 176.094 0.110 0.000 1.393 29 V CA 0.029 62.299 62.300 -0.050 0.000 1.125 29 V CB -0.775 30.904 31.823 -0.241 0.000 1.037 29 V HN 0.787 nan 8.190 nan 0.000 0.440 30 G N -1.082 107.803 108.800 0.142 0.000 2.141 30 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.242 30 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.242 30 G C -0.388 174.725 174.900 0.355 0.000 0.982 30 G CA 0.103 45.333 45.100 0.216 0.000 0.662 30 G HN 0.538 nan 8.290 nan 0.000 0.527 31 W N 0.908 122.227 121.300 0.031 0.000 2.359 31 W HA 0.691 5.343 4.660 -0.013 0.000 0.344 31 W C 0.455 176.991 176.519 0.028 0.000 1.170 31 W CA -1.322 56.043 57.345 0.034 0.000 1.296 31 W CB 0.579 30.065 29.460 0.043 0.000 1.197 31 W HN -0.049 nan 8.180 nan 0.000 0.618 32 E N 2.411 122.754 120.200 0.238 0.000 2.259 32 E HA 0.112 4.451 4.350 -0.018 0.000 0.281 32 E C -1.520 175.191 176.600 0.184 0.000 1.037 32 E CA -1.780 54.708 56.400 0.147 0.000 0.854 32 E CB 0.722 30.466 29.700 0.074 0.000 1.051 32 E HN 0.030 nan 8.360 nan 0.000 0.409 33 P HA -0.187 nan 4.420 nan 0.000 0.218 33 P C 0.521 177.900 177.300 0.131 0.000 1.146 33 P CA 1.373 64.552 63.100 0.132 0.000 0.820 33 P CB 0.264 32.013 31.700 0.082 0.000 0.778 34 D N -2.106 118.357 120.400 0.105 0.000 2.463 34 D HA 0.001 4.630 4.640 -0.018 0.000 0.224 34 D C 0.476 176.823 176.300 0.079 0.000 1.174 34 D CA -0.438 53.614 54.000 0.087 0.000 0.829 34 D CB -0.566 40.269 40.800 0.058 0.000 0.993 34 D HN 0.069 nan 8.370 nan 0.000 0.497 35 R N 0.520 121.079 120.500 0.098 0.000 2.619 35 R HA 0.098 4.427 4.340 -0.018 0.000 0.268 35 R C -0.778 175.534 176.300 0.020 0.000 0.990 35 R CA 0.026 56.144 56.100 0.030 0.000 1.092 35 R CB 0.632 30.917 30.300 -0.024 0.000 0.935 35 R HN -0.117 nan 8.270 nan 0.000 0.415 36 V N 7.174 127.072 119.914 -0.027 0.000 2.350 36 V HA 0.274 4.383 4.120 -0.018 0.000 0.276 36 V C 0.296 176.361 176.094 -0.049 0.000 1.028 36 V CA -0.480 61.811 62.300 -0.014 0.000 0.860 36 V CB 1.257 33.070 31.823 -0.017 0.000 0.990 36 V HN 0.624 nan 8.190 nan 0.000 0.453 37 I N 5.079 125.641 120.570 -0.013 0.000 2.315 37 I HA 0.294 4.454 4.170 -0.018 0.000 0.291 37 I C 0.949 177.070 176.117 0.006 0.000 1.006 37 I CA -0.221 61.064 61.300 -0.025 0.000 1.265 37 I CB 1.758 39.776 38.000 0.030 0.000 1.387 37 I HN 0.685 nan 8.210 nan 0.000 0.475 38 T N 3.054 117.600 114.554 -0.014 0.000 2.899 38 T HA 0.224 4.563 4.350 -0.018 0.000 0.295 38 T C -1.828 172.888 174.700 0.026 0.000 1.033 38 T CA -1.506 60.594 62.100 0.001 0.000 1.084 38 T CB 1.282 70.143 68.868 -0.012 0.000 0.979 38 T HN 0.295 nan 8.240 nan 0.000 0.532 39 P HA -0.062 nan 4.420 nan 0.000 0.215 39 P C 1.178 178.511 177.300 0.056 0.000 1.163 39 P CA 1.199 64.337 63.100 0.064 0.000 0.894 39 P CB -0.043 31.691 31.700 0.057 0.000 0.791 40 L N -1.397 119.848 121.223 0.037 0.000 2.627 40 L HA 0.110 4.440 4.340 -0.018 0.000 0.232 40 L C 0.942 177.827 176.870 0.024 0.000 1.150 40 L CA -0.177 54.682 54.840 0.032 0.000 0.917 40 L CB -0.674 41.401 42.059 0.026 0.000 1.104 40 L HN 0.042 nan 8.230 nan 0.000 0.445 41 E N 1.286 121.497 120.200 0.019 0.000 2.384 41 E HA -0.072 4.267 4.350 -0.018 0.000 0.266 41 E C -0.411 176.204 176.600 0.024 0.000 1.012 41 E CA -0.005 56.401 56.400 0.009 0.000 0.901 41 E CB 0.761 30.455 29.700 -0.010 0.000 0.967 41 E HN 0.026 nan 8.360 nan 0.000 0.435 42 D N 4.443 124.859 120.400 0.026 0.000 2.499 42 D HA 0.112 4.741 4.640 -0.018 0.000 0.225 42 D C -0.541 175.798 176.300 0.064 0.000 1.124 42 D CA -0.526 53.499 54.000 0.043 0.000 0.938 42 D CB 0.051 40.873 40.800 0.037 0.000 1.014 42 D HN 0.184 nan 8.370 nan 0.000 0.517 43 I N 2.657 123.282 120.570 0.091 0.000 2.533 43 I HA 0.070 4.229 4.170 -0.018 0.000 0.284 43 I C 0.818 177.035 176.117 0.167 0.000 1.109 43 I CA -0.291 61.106 61.300 0.161 0.000 1.412 43 I CB 0.199 38.348 38.000 0.248 0.000 1.396 43 I HN 0.461 nan 8.210 nan 0.000 0.543 44 D N 5.164 125.668 120.400 0.173 0.000 2.487 44 D HA -0.051 4.578 4.640 -0.018 0.000 0.243 44 D C 0.968 177.361 176.300 0.155 0.000 1.154 44 D CA 0.011 54.096 54.000 0.141 0.000 0.876 44 D CB 0.910 41.789 40.800 0.130 0.000 1.161 44 D HN 0.367 nan 8.370 nan 0.000 0.478 45 D N 3.038 123.509 120.400 0.117 0.000 2.123 45 D HA -0.164 4.465 4.640 -0.018 0.000 0.196 45 D C 1.091 177.449 176.300 0.097 0.000 0.992 45 D CA 0.967 55.035 54.000 0.113 0.000 0.833 45 D CB 0.005 40.842 40.800 0.063 0.000 0.954 45 D HN 0.549 nan 8.370 nan 0.000 0.455 46 D N 0.434 120.879 120.400 0.074 0.000 2.178 46 D HA -0.131 4.499 4.640 -0.018 0.000 0.202 46 D C 1.902 178.247 176.300 0.074 0.000 0.974 46 D CA 0.550 54.586 54.000 0.060 0.000 0.841 46 D CB -0.068 40.759 40.800 0.045 0.000 0.953 46 D HN 0.402 nan 8.370 nan 0.000 0.478 47 E N 0.408 120.669 120.200 0.103 0.000 2.110 47 E HA -0.127 4.213 4.350 -0.018 0.000 0.193 47 E C 2.046 178.677 176.600 0.051 0.000 0.988 47 E CA 0.608 57.067 56.400 0.098 0.000 0.804 47 E CB 0.254 30.081 29.700 0.211 0.000 0.745 47 E HN -0.016 nan 8.360 nan 0.000 0.458 48 V N 0.950 120.940 119.914 0.126 0.000 2.453 48 V HA -0.183 3.926 4.120 -0.018 0.000 0.247 48 V C 2.315 178.493 176.094 0.141 0.000 1.048 48 V CA 1.669 64.065 62.300 0.160 0.000 1.049 48 V CB -0.428 31.574 31.823 0.298 0.000 0.672 48 V HN 0.246 nan 8.190 nan 0.000 0.457 49 R N -0.217 120.353 120.500 0.116 0.000 2.120 49 R HA -0.098 4.232 4.340 -0.018 0.000 0.234 49 R C 2.474 178.839 176.300 0.108 0.000 1.123 49 R CA 1.161 57.337 56.100 0.126 0.000 0.975 49 R CB -0.288 30.064 30.300 0.087 0.000 0.866 49 R HN 0.474 nan 8.270 nan 0.000 0.446 50 R N 0.293 120.826 120.500 0.055 0.000 2.115 50 R HA -0.006 4.324 4.340 -0.018 0.000 0.226 50 R C 2.225 178.510 176.300 -0.024 0.000 1.100 50 R CA 0.994 57.099 56.100 0.009 0.000 0.980 50 R CB -0.156 30.135 30.300 -0.015 0.000 0.875 50 R HN 0.207 nan 8.270 nan 0.000 0.445 51 I N -0.217 120.333 120.570 -0.033 0.000 2.252 51 I HA -0.248 3.911 4.170 -0.018 0.000 0.245 51 I C 1.595 177.663 176.117 -0.081 0.000 1.102 51 I CA 1.225 62.463 61.300 -0.103 0.000 1.385 51 I CB -0.122 37.780 38.000 -0.163 0.000 1.064 51 I HN 0.045 nan 8.210 nan 0.000 0.414 52 F N 0.844 120.650 119.950 -0.239 0.000 2.234 52 F HA -0.104 4.414 4.527 -0.016 0.000 0.299 52 F C 2.540 178.201 175.800 -0.232 0.000 1.087 52 F CA 1.077 58.880 58.000 -0.329 0.000 1.340 52 F CB -0.841 37.864 39.000 -0.491 0.000 1.031 52 F HN -0.012 nan 8.300 nan 0.000 0.500 53 A N -0.467 122.374 122.820 0.035 0.000 1.930 53 A HA -0.206 4.103 4.320 -0.018 0.000 0.217 53 A C 2.171 179.710 177.584 -0.075 0.000 1.175 53 A CA 1.758 53.790 52.037 -0.009 0.000 0.627 53 A CB -0.536 18.471 19.000 0.013 0.000 0.815 53 A HN 0.205 nan 8.150 nan 0.000 0.443 54 K N -0.153 120.189 120.400 -0.096 0.000 2.097 54 K HA -0.018 4.291 4.320 -0.018 0.000 0.205 54 K C 1.656 178.151 176.600 -0.176 0.000 1.050 54 K CA 1.583 57.798 56.287 -0.120 0.000 0.938 54 K CB -0.597 31.833 32.500 -0.118 0.000 0.718 54 K HN 0.182 nan 8.250 nan 0.000 0.442 55 V N 0.378 120.139 119.914 -0.254 0.000 2.407 55 V HA -0.223 3.886 4.120 -0.018 0.000 0.248 55 V C 2.360 178.239 176.094 -0.358 0.000 1.055 55 V CA 1.996 64.080 62.300 -0.359 0.000 1.049 55 V CB -0.620 30.872 31.823 -0.552 0.000 0.662 55 V HN 0.479 nan 8.190 nan 0.000 0.455 56 S N -0.484 115.046 115.700 -0.284 0.000 2.353 56 S HA -0.298 4.161 4.470 -0.018 0.000 0.222 56 S C 2.120 176.618 174.600 -0.169 0.000 1.035 56 S CA 2.207 60.275 58.200 -0.220 0.000 1.025 56 S CB -0.337 62.788 63.200 -0.125 0.000 0.902 56 S HN 0.737 nan 8.310 nan 0.000 0.440 57 E N 0.471 120.593 120.200 -0.130 0.000 2.049 57 E HA -0.237 4.102 4.350 -0.018 0.000 0.198 57 E C 2.056 178.591 176.600 -0.108 0.000 1.007 57 E CA 1.449 57.790 56.400 -0.098 0.000 0.809 57 E CB -0.201 29.451 29.700 -0.079 0.000 0.749 57 E HN 0.520 nan 8.360 nan 0.000 0.450 58 K N -0.525 119.797 120.400 -0.130 0.000 2.148 58 K HA -0.089 4.220 4.320 -0.018 0.000 0.204 58 K C 2.248 178.768 176.600 -0.134 0.000 1.050 58 K CA 1.653 57.868 56.287 -0.121 0.000 0.942 58 K CB -0.076 32.350 32.500 -0.123 0.000 0.724 58 K HN 0.347 nan 8.250 nan 0.000 0.446 59 T N -3.315 111.121 114.554 -0.196 0.000 3.057 59 T HA 0.160 4.499 4.350 -0.018 0.000 0.254 59 T C 1.446 176.061 174.700 -0.141 0.000 1.094 59 T CA 0.505 62.484 62.100 -0.201 0.000 1.088 59 T CB 0.426 69.064 68.868 -0.383 0.000 0.934 59 T HN 0.317 nan 8.240 nan 0.000 0.497 60 G N 1.363 110.087 108.800 -0.126 0.000 2.148 60 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.254 60 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.254 60 G C -0.080 174.770 174.900 -0.084 0.000 0.981 60 G CA 0.249 45.298 45.100 -0.085 0.000 0.670 60 G HN 0.661 nan 8.290 nan 0.000 0.528 61 K N 0.357 120.683 120.400 -0.124 0.000 2.123 61 K HA 0.349 4.658 4.320 -0.018 0.000 0.259 61 K C 0.321 176.870 176.600 -0.084 0.000 0.960 61 K CA -0.859 55.366 56.287 -0.103 0.000 0.872 61 K CB 0.771 33.182 32.500 -0.149 0.000 1.079 61 K HN 0.150 nan 8.250 nan 0.000 0.440 62 N N 1.788 120.465 118.700 -0.037 0.000 2.492 62 N HA -0.073 4.657 4.740 -0.018 0.000 0.262 62 N C 0.926 176.440 175.510 0.006 0.000 1.202 62 N CA 0.209 53.256 53.050 -0.006 0.000 0.926 62 N CB 1.380 39.879 38.487 0.020 0.000 1.078 62 N HN 0.373 nan 8.380 nan 0.000 0.454 63 V N 4.292 124.225 119.914 0.032 0.000 2.469 63 V HA -0.222 3.887 4.120 -0.018 0.000 0.251 63 V C 1.757 177.977 176.094 0.210 0.000 1.064 63 V CA 1.728 64.078 62.300 0.082 0.000 1.066 63 V CB -0.469 31.433 31.823 0.131 0.000 0.667 63 V HN 0.652 nan 8.190 nan 0.000 0.461 64 N N -0.111 118.710 118.700 0.202 0.000 2.244 64 N HA -0.170 4.560 4.740 -0.018 0.000 0.183 64 N C 1.813 177.451 175.510 0.213 0.000 1.016 64 N CA 1.564 54.764 53.050 0.249 0.000 0.866 64 N CB -0.194 38.389 38.487 0.160 0.000 0.980 64 N HN 0.700 nan 8.380 nan 0.000 0.430 65 E N 0.868 121.145 120.200 0.129 0.000 2.106 65 E HA -0.053 4.287 4.350 -0.018 0.000 0.192 65 E C 1.946 178.614 176.600 0.115 0.000 0.984 65 E CA 0.538 56.998 56.400 0.101 0.000 0.806 65 E CB 0.061 29.793 29.700 0.053 0.000 0.750 65 E HN 0.271 nan 8.360 nan 0.000 0.458 66 I N -0.388 120.224 120.570 0.070 0.000 2.202 66 I HA -0.251 3.908 4.170 -0.018 0.000 0.242 66 I C 1.940 178.116 176.117 0.100 0.000 1.091 66 I CA 1.120 62.431 61.300 0.018 0.000 1.368 66 I CB -0.355 37.519 38.000 -0.210 0.000 1.058 66 I HN 0.298 nan 8.210 nan 0.000 0.410 67 W N 0.836 122.237 121.300 0.169 0.000 2.338 67 W HA -0.251 4.399 4.660 -0.015 0.000 0.304 67 W C 2.854 179.461 176.519 0.147 0.000 1.212 67 W CA 0.919 58.343 57.345 0.132 0.000 1.264 67 W CB -0.258 29.208 29.460 0.008 0.000 1.142 67 W HN 0.016 nan 8.180 nan 0.000 0.512 68 R N 1.007 121.711 120.500 0.341 0.000 2.073 68 R HA -0.159 4.170 4.340 -0.018 0.000 0.234 68 R C 1.758 178.155 176.300 0.162 0.000 1.134 68 R CA 2.070 58.297 56.100 0.212 0.000 0.952 68 R CB -0.710 29.678 30.300 0.146 0.000 0.850 68 R HN 0.201 nan 8.270 nan 0.000 0.433 69 E N -0.909 119.379 120.200 0.147 0.000 2.106 69 E HA -0.115 4.225 4.350 -0.018 0.000 0.192 69 E C 1.866 178.512 176.600 0.077 0.000 0.984 69 E CA 1.350 57.806 56.400 0.094 0.000 0.806 69 E CB 0.050 29.815 29.700 0.109 0.000 0.750 69 E HN 0.106 nan 8.360 nan 0.000 0.458 70 V N 0.622 120.608 119.914 0.121 0.000 2.427 70 V HA -0.181 3.928 4.120 -0.018 0.000 0.248 70 V C 2.256 178.485 176.094 0.226 0.000 1.051 70 V CA 1.923 64.285 62.300 0.104 0.000 1.048 70 V CB -0.750 31.097 31.823 0.039 0.000 0.666 70 V HN 0.408 nan 8.190 nan 0.000 0.456 71 G N -0.203 108.792 108.800 0.325 0.000 2.418 71 G HA2 -0.227 3.722 3.960 -0.018 0.000 0.217 71 G HA3 -0.227 3.722 3.960 -0.018 0.000 0.217 71 G C 1.748 176.683 174.900 0.059 0.000 1.158 71 G CA 0.635 45.835 45.100 0.166 0.000 0.771 71 G HN 0.428 nan 8.290 nan 0.000 0.545 72 R N -0.414 120.119 120.500 0.055 0.000 2.081 72 R HA -0.058 4.271 4.340 -0.018 0.000 0.235 72 R C 2.628 178.940 176.300 0.021 0.000 1.131 72 R CA 1.573 57.692 56.100 0.031 0.000 0.960 72 R CB -0.258 30.056 30.300 0.024 0.000 0.856 72 R HN 0.390 nan 8.270 nan 0.000 0.436 73 Q N 0.650 120.452 119.800 0.004 0.000 2.187 73 Q HA -0.086 4.244 4.340 -0.018 0.000 0.199 73 Q C 1.505 177.466 176.000 -0.064 0.000 0.957 73 Q CA 1.338 57.118 55.803 -0.039 0.000 0.857 73 Q CB -0.092 28.598 28.738 -0.080 0.000 0.929 73 Q HN 0.119 nan 8.270 nan 0.000 0.453 74 N N -0.353 118.326 118.700 -0.035 0.000 2.364 74 N HA -0.099 4.630 4.740 -0.018 0.000 0.183 74 N C 1.097 176.473 175.510 -0.222 0.000 1.022 74 N CA 0.817 53.770 53.050 -0.162 0.000 0.883 74 N CB -0.064 38.413 38.487 -0.017 0.000 0.965 74 N HN 0.292 nan 8.380 nan 0.000 0.438 75 I N 0.573 121.141 120.570 -0.003 0.000 2.286 75 I HA -0.196 3.964 4.170 -0.018 0.000 0.248 75 I C 2.306 178.311 176.117 -0.188 0.000 1.115 75 I CA 1.050 62.404 61.300 0.091 0.000 1.392 75 I CB -0.865 37.189 38.000 0.089 0.000 1.065 75 I HN 0.238 nan 8.210 nan 0.000 0.418 76 K N 0.933 121.228 120.400 -0.174 0.000 2.057 76 K HA -0.126 4.183 4.320 -0.018 0.000 0.206 76 K C 1.964 178.452 176.600 -0.188 0.000 1.050 76 K CA 1.620 57.793 56.287 -0.190 0.000 0.935 76 K CB -0.282 32.168 32.500 -0.083 0.000 0.715 76 K HN 0.234 nan 8.250 nan 0.000 0.439 77 T N 0.865 115.291 114.554 -0.214 0.000 2.788 77 T HA -0.071 4.269 4.350 -0.018 0.000 0.268 77 T C 1.799 176.371 174.700 -0.213 0.000 1.044 77 T CA 1.261 63.174 62.100 -0.312 0.000 1.139 77 T CB -0.308 68.257 68.868 -0.507 0.000 0.867 77 T HN 0.214 nan 8.240 nan 0.000 0.454 78 F N 1.756 121.636 119.950 -0.117 0.000 2.134 78 F HA -0.153 4.364 4.527 -0.016 0.000 0.299 78 F C 2.930 178.831 175.800 0.168 0.000 1.097 78 F CA 0.918 58.989 58.000 0.118 0.000 1.264 78 F CB -0.221 38.894 39.000 0.191 0.000 1.001 78 F HN 0.223 nan 8.300 nan 0.000 0.479 79 S N -0.325 115.209 115.700 -0.277 0.000 2.447 79 S HA -0.157 4.302 4.470 -0.018 0.000 0.233 79 S C 1.391 175.985 174.600 -0.011 0.000 1.006 79 S CA 1.145 58.952 58.200 -0.656 0.000 0.957 79 S CB -0.448 61.920 63.200 -1.387 0.000 0.773 79 S HN 0.499 nan 8.310 nan 0.000 0.507 80 E N -0.518 119.762 120.200 0.132 0.000 2.190 80 E HA 0.025 4.364 4.350 -0.018 0.000 0.191 80 E C 1.293 178.188 176.600 0.491 0.000 0.978 80 E CA 0.596 57.161 56.400 0.275 0.000 0.839 80 E CB -0.065 29.801 29.700 0.276 0.000 0.787 80 E HN 0.639 nan 8.360 nan 0.000 0.473 81 W N -0.381 121.062 121.300 0.237 0.000 2.588 81 W HA 0.168 4.818 4.660 -0.016 0.000 0.277 81 W C 0.559 177.090 176.519 0.019 0.000 1.221 81 W CA -0.055 57.377 57.345 0.144 0.000 1.355 81 W CB 0.015 29.632 29.460 0.262 0.000 1.083 81 W HN -0.095 nan 8.180 nan 0.000 0.581 82 F N 0.238 120.503 119.950 0.525 0.000 2.627 82 F HA 0.333 4.849 4.527 -0.018 0.000 0.329 82 F C -1.713 174.394 175.800 0.511 0.000 1.378 82 F CA -2.699 55.591 58.000 0.483 0.000 1.134 82 F CB -0.034 39.288 39.000 0.536 0.000 1.229 82 F HN -0.270 nan 8.300 nan 0.000 0.537 83 P HA -0.219 nan 4.420 nan 0.000 0.217 83 P C 1.825 179.367 177.300 0.402 0.000 1.148 83 P CA 1.868 65.218 63.100 0.417 0.000 0.828 83 P CB 0.090 31.935 31.700 0.241 0.000 0.783 84 S N -2.439 113.422 115.700 0.270 0.000 2.442 84 S HA -0.210 4.249 4.470 -0.018 0.000 0.236 84 S C 1.784 176.405 174.600 0.036 0.000 1.007 84 S CA 1.048 59.306 58.200 0.096 0.000 0.965 84 S CB -1.667 61.500 63.200 -0.054 0.000 0.773 84 S HN 0.207 nan 8.310 nan 0.000 0.504 85 Y N 0.177 120.597 120.300 0.201 0.000 2.475 85 Y HA 0.257 4.796 4.550 -0.017 0.000 0.289 85 Y C 1.527 177.412 175.900 -0.025 0.000 1.121 85 Y CA 0.575 58.684 58.100 0.014 0.000 1.257 85 Y CB -0.140 38.216 38.460 -0.174 0.000 1.026 85 Y HN 0.286 nan 8.280 nan 0.000 0.555 86 F N -0.843 119.343 119.950 0.394 0.000 2.582 86 F HA 0.309 4.825 4.527 -0.018 0.000 0.290 86 F C 1.587 177.563 175.800 0.293 0.000 1.115 86 F CA -0.177 58.017 58.000 0.324 0.000 1.445 86 F CB -0.561 38.484 39.000 0.074 0.000 1.126 86 F HN -0.245 nan 8.300 nan 0.000 0.574 87 A N 1.201 124.253 122.820 0.386 0.000 2.581 87 A HA 0.287 4.596 4.320 -0.018 0.000 0.257 87 A C 1.488 179.206 177.584 0.224 0.000 1.022 87 A CA 0.662 52.850 52.037 0.253 0.000 0.812 87 A CB -1.228 17.876 19.000 0.174 0.000 0.918 87 A HN 0.912 nan 8.150 nan 0.000 0.516 88 G N 2.979 111.896 108.800 0.195 0.000 2.395 88 G HA2 -0.219 3.730 3.960 -0.018 0.000 0.292 88 G HA3 -0.219 3.730 3.960 -0.018 0.000 0.292 88 G C 0.213 175.241 174.900 0.213 0.000 0.953 88 G CA 0.684 45.885 45.100 0.169 0.000 1.207 88 G HN 0.880 nan 8.290 nan 0.000 0.503 89 R N -0.637 120.066 120.500 0.338 0.000 2.854 89 R HA 0.607 4.936 4.340 -0.018 0.000 0.271 89 R C 0.455 177.013 176.300 0.430 0.000 0.994 89 R CA -0.863 55.469 56.100 0.386 0.000 0.945 89 R CB 1.424 32.045 30.300 0.535 0.000 1.194 89 R HN 0.418 nan 8.270 nan 0.000 0.476 90 R N 0.697 121.294 120.500 0.161 0.000 2.787 90 R HA 0.274 4.603 4.340 -0.018 0.000 0.271 90 R C 1.220 177.281 176.300 -0.399 0.000 0.993 90 R CA -0.888 55.209 56.100 -0.006 0.000 0.993 90 R CB 1.208 31.475 30.300 -0.055 0.000 1.155 90 R HN 0.281 nan 8.270 nan 0.000 0.486 91 L N 2.516 123.409 121.223 -0.550 0.000 1.990 91 L HA -0.215 4.115 4.340 -0.018 0.000 0.213 91 L C 1.931 178.686 176.870 -0.191 0.000 1.072 91 L CA 1.936 56.413 54.840 -0.605 0.000 0.755 91 L CB -0.365 41.621 42.059 -0.121 0.000 0.889 91 L HN 0.570 nan 8.230 nan 0.000 0.432 92 V N -0.106 119.683 119.914 -0.209 0.000 2.332 92 V HA -0.306 3.803 4.120 -0.018 0.000 0.248 92 V C 2.501 178.546 176.094 -0.082 0.000 1.055 92 V CA 2.045 64.212 62.300 -0.222 0.000 1.038 92 V CB -1.137 30.278 31.823 -0.680 0.000 0.651 92 V HN 0.570 nan 8.190 nan 0.000 0.450 93 N N -0.200 118.440 118.700 -0.100 0.000 2.106 93 N HA -0.170 4.559 4.740 -0.018 0.000 0.188 93 N C 1.868 177.394 175.510 0.027 0.000 1.029 93 N CA 1.668 54.708 53.050 -0.017 0.000 0.848 93 N CB -0.230 38.258 38.487 0.002 0.000 1.007 93 N HN 0.472 nan 8.380 nan 0.000 0.423 94 F N 2.062 121.916 119.950 -0.159 0.000 2.065 94 F HA -0.090 4.426 4.527 -0.018 0.000 0.298 94 F C 1.192 176.953 175.800 -0.065 0.000 1.112 94 F CA 1.008 58.932 58.000 -0.127 0.000 1.212 94 F CB -0.506 38.323 39.000 -0.284 0.000 0.975 94 F HN -0.078 nan 8.300 nan 0.000 0.476 100 E N 0.958 121.162 120.200 0.005 0.000 2.077 100 E HA -0.069 4.270 4.350 -0.018 0.000 0.193 100 E C 1.895 178.500 176.600 0.009 0.000 0.989 100 E CA 1.853 58.257 56.400 0.008 0.000 0.800 100 E CB -0.383 29.319 29.700 0.004 0.000 0.746 100 E HN 0.261 nan 8.360 nan 0.000 0.452 101 V N 0.543 120.444 119.914 -0.021 0.000 2.287 101 V HA -0.293 3.817 4.120 -0.018 0.000 0.248 101 V C 2.038 178.029 176.094 -0.172 0.000 1.053 101 V CA 2.404 64.632 62.300 -0.120 0.000 1.027 101 V CB -0.739 30.873 31.823 -0.350 0.000 0.646 101 V HN 0.400 nan 8.190 nan 0.000 0.447 102 H N -0.670 118.319 119.070 -0.136 0.000 2.421 102 H HA -0.042 4.503 4.556 -0.018 0.000 0.298 102 H C 2.088 177.390 175.328 -0.043 0.000 1.087 102 H CA 1.436 57.431 56.048 -0.089 0.000 1.330 102 H CB -0.246 29.482 29.762 -0.057 0.000 1.388 102 H HN 0.304 nan 8.280 nan 0.000 0.526 103 L N -0.205 121.055 121.223 0.061 0.000 2.044 103 L HA -0.160 4.169 4.340 -0.018 0.000 0.205 103 L C 2.324 179.205 176.870 0.018 0.000 1.075 103 L CA 0.874 55.734 54.840 0.034 0.000 0.747 103 L CB -0.248 41.824 42.059 0.022 0.000 0.903 103 L HN 0.262 nan 8.230 nan 0.000 0.435 104 Q N 0.170 119.977 119.800 0.012 0.000 2.084 104 Q HA -0.120 4.209 4.340 -0.018 0.000 0.202 104 Q C 2.205 178.219 176.000 0.023 0.000 0.978 104 Q CA 1.357 57.174 55.803 0.023 0.000 0.844 104 Q CB -0.277 28.486 28.738 0.042 0.000 0.898 104 Q HN 0.524 nan 8.270 nan 0.000 0.426 105 L N 0.833 122.049 121.223 -0.011 0.000 2.610 105 L HA -0.027 4.302 4.340 -0.018 0.000 0.232 105 L C 1.486 178.360 176.870 0.007 0.000 1.149 105 L CA 1.187 56.023 54.840 -0.008 0.000 0.872 105 L CB -0.256 41.743 42.059 -0.100 0.000 0.992 105 L HN 0.282 nan 8.230 nan 0.000 0.447 106 T N -4.662 109.900 114.554 0.013 0.000 3.058 106 T HA 0.102 4.441 4.350 -0.018 0.000 0.278 106 T C 0.736 175.453 174.700 0.028 0.000 0.974 106 T CA -0.615 61.501 62.100 0.026 0.000 0.893 106 T CB 0.198 69.087 68.868 0.035 0.000 1.138 106 T HN 0.219 nan 8.240 nan 0.000 0.529 110 K N 3.577 123.989 120.400 0.020 0.000 2.416 110 K HA 0.315 4.624 4.320 -0.018 0.000 0.283 110 K C 1.075 177.688 176.600 0.020 0.000 1.037 110 K CA 1.323 57.621 56.287 0.018 0.000 0.995 110 K CB 0.855 33.364 32.500 0.015 0.000 0.938 110 K HN 1.006 nan 8.250 nan 0.000 0.475 111 G N 2.108 110.921 108.800 0.021 0.000 2.148 111 G HA2 -0.313 3.636 3.960 -0.018 0.000 0.254 111 G HA3 -0.313 3.636 3.960 -0.018 0.000 0.254 111 G C 0.329 175.247 174.900 0.029 0.000 0.981 111 G CA 0.342 45.457 45.100 0.024 0.000 0.670 111 G HN 0.877 nan 8.290 nan 0.000 0.528 112 A N 0.229 123.068 122.820 0.031 0.000 2.561 112 A HA 0.545 4.854 4.320 -0.018 0.000 0.234 112 A C 1.231 178.841 177.584 0.044 0.000 1.055 112 A CA 1.685 53.744 52.037 0.037 0.000 0.756 112 A CB 0.155 19.176 19.000 0.036 0.000 0.986 112 A HN 1.833 nan 8.150 nan 0.000 0.505 113 T N 0.997 115.582 114.554 0.052 0.000 3.514 113 T HA 0.501 4.840 4.350 -0.018 0.000 0.259 113 T C -2.133 172.609 174.700 0.069 0.000 1.466 113 T CA -1.119 61.019 62.100 0.063 0.000 1.562 113 T CB 0.108 69.012 68.868 0.061 0.000 0.924 113 T HN 0.590 nan 8.240 nan 0.000 0.678 114 P HA 0.334 nan 4.420 nan 0.000 0.272 114 P C -2.561 174.771 177.300 0.054 0.000 1.240 114 P CA -1.196 61.961 63.100 0.095 0.000 0.791 114 P CB 0.207 31.975 31.700 0.112 0.000 0.978 115 P HA 0.214 nan 4.420 nan 0.000 0.275 115 P C -0.324 176.897 177.300 -0.131 0.000 1.228 115 P CA -0.223 62.834 63.100 -0.071 0.000 0.786 115 P CB 0.695 32.422 31.700 0.044 0.000 0.927 116 R N 2.261 122.629 120.500 -0.219 0.000 2.349 116 R HA 0.448 4.778 4.340 -0.018 0.000 0.299 116 R C 0.227 176.410 176.300 -0.194 0.000 1.027 116 R CA -0.678 55.310 56.100 -0.186 0.000 0.958 116 R CB 0.331 30.507 30.300 -0.207 0.000 1.047 116 R HN 0.535 nan 8.270 nan 0.000 0.468 117 L N 3.674 124.819 121.223 -0.130 0.000 3.291 117 L HA 0.417 4.747 4.340 -0.018 0.000 0.307 117 L C 0.057 176.912 176.870 -0.024 0.000 1.303 117 L CA -0.219 54.581 54.840 -0.066 0.000 0.949 117 L CB 0.302 42.322 42.059 -0.066 0.000 1.375 117 L HN 0.449 nan 8.230 nan 0.000 0.596 118 I N 1.733 122.274 120.570 -0.048 0.000 2.821 118 I HA 0.049 4.208 4.170 -0.018 0.000 0.294 118 I C 0.883 177.003 176.117 0.005 0.000 1.210 118 I CA 0.587 61.869 61.300 -0.029 0.000 1.430 118 I CB 0.485 38.455 38.000 -0.050 0.000 1.356 118 I HN 0.317 nan 8.210 nan 0.000 0.563 119 A N 7.794 130.624 122.820 0.017 0.000 2.374 119 A HA 0.869 5.178 4.320 -0.018 0.000 0.317 119 A C -0.642 176.951 177.584 0.014 0.000 1.094 119 A CA -0.701 51.362 52.037 0.043 0.000 0.765 119 A CB 1.464 20.512 19.000 0.080 0.000 1.268 119 A HN 0.764 nan 8.150 nan 0.000 0.438 120 K N 1.024 121.428 120.400 0.006 0.000 2.542 120 K HA 0.648 4.957 4.320 -0.018 0.000 0.259 120 K C -3.372 173.165 176.600 -0.104 0.000 0.932 120 K CA -1.799 54.451 56.287 -0.061 0.000 0.820 120 K CB 1.985 34.448 32.500 -0.061 0.000 1.345 120 K HN 0.276 nan 8.250 nan 0.000 0.432 121 P HA -0.026 nan 4.420 nan 0.000 0.271 121 P C 0.193 177.359 177.300 -0.224 0.000 1.216 121 P CA -0.581 62.228 63.100 -0.484 0.000 0.776 121 P CB 0.928 31.867 31.700 -1.268 0.000 0.881 122 V N -0.478 119.382 119.914 -0.090 0.000 3.382 122 V HA 0.788 4.897 4.120 -0.018 0.000 0.296 122 V C 0.077 176.162 176.094 -0.016 0.000 1.529 122 V CA 0.187 62.465 62.300 -0.037 0.000 1.048 122 V CB -0.320 31.507 31.823 0.007 0.000 0.878 122 V HN 0.601 nan 8.190 nan 0.000 0.442 123 A N -0.038 122.778 122.820 -0.007 0.000 2.567 123 A HA 0.568 4.877 4.320 -0.018 0.000 0.291 123 A C 0.214 177.852 177.584 0.090 0.000 1.048 123 A CA -0.122 51.922 52.037 0.010 0.000 0.661 123 A CB 0.711 19.744 19.000 0.055 0.000 1.288 123 A HN 0.001 nan 8.150 nan 0.000 0.424 124 K N 0.151 120.569 120.400 0.029 0.000 2.281 124 K HA -0.134 4.175 4.320 -0.018 0.000 0.203 124 K C 0.088 176.769 176.600 0.134 0.000 1.046 124 K CA 1.811 58.146 56.287 0.079 0.000 0.938 124 K CB -0.011 32.486 32.500 -0.005 0.000 0.737 124 K HN 0.715 nan 8.250 nan 0.000 0.458 125 D N -1.273 119.221 120.400 0.156 0.000 2.599 125 D HA 0.243 4.872 4.640 -0.018 0.000 0.249 125 D C -0.458 176.054 176.300 0.353 0.000 1.313 125 D CA -0.405 53.705 54.000 0.182 0.000 0.815 125 D CB 0.438 41.313 40.800 0.125 0.000 1.077 125 D HN 0.037 nan 8.370 nan 0.000 0.492 126 A N 0.481 123.534 122.820 0.388 0.000 2.594 126 A HA 0.719 5.028 4.320 -0.018 0.000 0.295 126 A C -0.998 176.827 177.584 0.401 0.000 1.071 126 A CA -1.008 51.252 52.037 0.371 0.000 0.685 126 A CB 1.341 20.441 19.000 0.168 0.000 1.285 126 A HN 0.359 nan 8.150 nan 0.000 0.405 127 I N -1.880 118.907 120.570 0.361 0.000 2.892 127 I HA 0.808 4.967 4.170 -0.018 0.000 0.306 127 I C -0.392 175.810 176.117 0.142 0.000 1.078 127 I CA -0.677 60.782 61.300 0.266 0.000 1.032 127 I CB 2.131 40.349 38.000 0.363 0.000 1.229 127 I HN 0.670 nan 8.210 nan 0.000 0.435 131 Y N 4.755 124.792 120.300 -0.439 0.000 2.336 131 Y HA 0.541 5.081 4.550 -0.016 0.000 0.335 131 Y C -1.361 174.360 175.900 -0.297 0.000 1.046 131 Y CA -0.034 57.681 58.100 -0.640 0.000 1.198 131 Y CB 1.011 38.649 38.460 -1.369 0.000 1.182 131 Y HN 0.240 nan 8.280 nan 0.000 0.502 132 V N 6.220 125.667 119.914 -0.778 0.000 2.525 132 V HA 0.611 4.720 4.120 -0.018 0.000 0.299 132 V C -0.778 174.921 176.094 -0.658 0.000 1.034 132 V CA -0.445 61.502 62.300 -0.589 0.000 0.863 132 V CB 1.331 32.933 31.823 -0.367 0.000 0.999 132 V HN 0.824 nan 8.190 nan 0.000 0.423 133 S N 3.349 118.743 115.700 -0.510 0.000 2.597 133 S HA 0.360 4.819 4.470 -0.018 0.000 0.274 133 S C 0.269 174.833 174.600 -0.060 0.000 1.132 133 S CA -0.189 57.870 58.200 -0.235 0.000 0.835 133 S CB 1.807 64.734 63.200 -0.455 0.000 1.092 133 S HN 0.870 nan 8.310 nan 0.000 0.457 134 K N 1.739 122.113 120.400 -0.043 0.000 2.418 134 K HA 0.205 4.514 4.320 -0.018 0.000 0.195 134 K C 1.346 177.862 176.600 -0.140 0.000 1.035 134 K CA 0.162 56.337 56.287 -0.186 0.000 1.003 134 K CB -0.047 32.277 32.500 -0.293 0.000 0.793 134 K HN 0.450 nan 8.250 nan 0.000 0.494 135 R N 1.457 121.900 120.500 -0.095 0.000 2.276 135 R HA 0.074 4.404 4.340 -0.018 0.000 0.203 135 R C -0.203 175.978 176.300 -0.198 0.000 1.017 135 R CA 0.235 56.270 56.100 -0.109 0.000 1.010 135 R CB -0.326 29.942 30.300 -0.054 0.000 0.900 135 R HN 0.182 nan 8.270 nan 0.000 0.469 139 D N 0.885 121.362 120.400 0.128 0.000 2.144 139 D HA -0.173 4.456 4.640 -0.018 0.000 0.199 139 D C 1.512 177.911 176.300 0.165 0.000 0.984 139 D CA 1.821 55.907 54.000 0.143 0.000 0.834 139 D CB -0.128 40.781 40.800 0.181 0.000 0.955 139 D HN 0.264 nan 8.370 nan 0.000 0.465 140 Y N 1.157 121.452 120.300 -0.009 0.000 2.114 140 Y HA -0.258 4.280 4.550 -0.019 0.000 0.284 140 Y C 2.141 178.075 175.900 0.057 0.000 1.143 140 Y CA 1.139 59.269 58.100 0.051 0.000 1.135 140 Y CB -0.867 37.537 38.460 -0.093 0.000 0.980 140 Y HN -0.098 nan 8.280 nan 0.000 0.499 141 F N 0.322 120.118 119.950 -0.257 0.000 2.091 141 F HA -0.273 4.243 4.527 -0.019 0.000 0.299 141 F C 1.972 177.663 175.800 -0.182 0.000 1.103 141 F CA 2.018 59.823 58.000 -0.324 0.000 1.228 141 F CB -0.767 37.918 39.000 -0.525 0.000 0.984 141 F HN 0.074 nan 8.300 nan 0.000 0.477 142 L N -0.148 120.948 121.223 -0.210 0.000 2.093 142 L HA -0.111 4.218 4.340 -0.018 0.000 0.208 142 L C 2.804 179.556 176.870 -0.197 0.000 1.085 142 L CA 1.240 55.926 54.840 -0.257 0.000 0.755 142 L CB -1.549 40.482 42.059 -0.046 0.000 0.904 142 L HN 0.367 nan 8.230 nan 0.000 0.435 143 G N 0.033 108.770 108.800 -0.106 0.000 2.408 143 G HA2 -0.180 3.769 3.960 -0.018 0.000 0.217 143 G HA3 -0.180 3.769 3.960 -0.018 0.000 0.217 143 G C 1.640 176.486 174.900 -0.091 0.000 1.150 143 G CA 0.373 45.442 45.100 -0.052 0.000 0.776 143 G HN 0.212 nan 8.290 nan 0.000 0.542 144 L N 0.062 121.168 121.223 -0.194 0.000 2.083 144 L HA 0.001 4.330 4.340 -0.018 0.000 0.209 144 L C 2.807 179.644 176.870 -0.055 0.000 1.083 144 L CA 0.605 55.370 54.840 -0.124 0.000 0.752 144 L CB -0.283 41.654 42.059 -0.203 0.000 0.899 144 L HN 0.202 nan 8.230 nan 0.000 0.433 145 I N -0.347 120.106 120.570 -0.194 0.000 2.202 145 I HA -0.268 3.892 4.170 -0.018 0.000 0.242 145 I C 2.435 178.524 176.117 -0.046 0.000 1.091 145 I CA 1.372 62.583 61.300 -0.148 0.000 1.368 145 I CB -0.285 37.521 38.000 -0.323 0.000 1.058 145 I HN 0.281 nan 8.210 nan 0.000 0.410 146 E N 0.796 120.957 120.200 -0.065 0.000 2.077 146 E HA -0.169 4.170 4.350 -0.018 0.000 0.193 146 E C 2.300 178.922 176.600 0.036 0.000 0.989 146 E CA 1.256 57.645 56.400 -0.018 0.000 0.800 146 E CB -0.386 29.298 29.700 -0.026 0.000 0.746 146 E HN 0.597 nan 8.360 nan 0.000 0.452 147 G N 0.734 109.561 108.800 0.045 0.000 2.432 147 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.219 147 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.219 147 G C 1.685 176.683 174.900 0.163 0.000 1.135 147 G CA 0.780 45.930 45.100 0.084 0.000 0.767 147 G HN 0.144 nan 8.290 nan 0.000 0.550 148 S N 0.395 116.217 115.700 0.203 0.000 2.383 148 S HA -0.118 4.342 4.470 -0.018 0.000 0.227 148 S C 2.562 177.404 174.600 0.403 0.000 1.026 148 S CA 1.323 59.732 58.200 0.349 0.000 0.981 148 S CB -0.264 63.151 63.200 0.359 0.000 0.818 148 S HN 0.459 nan 8.310 nan 0.000 0.472 149 S N 1.436 117.272 115.700 0.227 0.000 2.368 149 S HA -0.122 4.337 4.470 -0.018 0.000 0.225 149 S C 1.791 176.502 174.600 0.184 0.000 1.030 149 S CA 1.233 59.544 58.200 0.184 0.000 0.999 149 S CB -0.206 63.039 63.200 0.075 0.000 0.844 149 S HN 0.449 nan 8.310 nan 0.000 0.459 150 K N -0.410 120.077 120.400 0.146 0.000 2.057 150 K HA -0.041 4.269 4.320 -0.018 0.000 0.206 150 K C 1.864 178.518 176.600 0.091 0.000 1.050 150 K CA 1.483 57.828 56.287 0.096 0.000 0.935 150 K CB -0.395 32.146 32.500 0.069 0.000 0.715 150 K HN 0.467 nan 8.250 nan 0.000 0.439 151 F N 0.872 120.819 119.950 -0.006 0.000 2.075 151 F HA -0.154 4.362 4.527 -0.019 0.000 0.297 151 F C 1.508 177.185 175.800 -0.206 0.000 1.113 151 F CA 1.450 59.354 58.000 -0.159 0.000 1.218 151 F CB -0.192 38.634 39.000 -0.290 0.000 0.984 151 F HN -0.123 nan 8.300 nan 0.000 0.472 152 F N 0.813 120.763 119.950 0.001 0.000 2.802 152 F HA 0.120 4.636 4.527 -0.018 0.000 0.300 152 F C 1.139 176.893 175.800 -0.077 0.000 1.168 152 F CA 0.500 58.460 58.000 -0.067 0.000 1.433 152 F CB -0.724 38.327 39.000 0.085 0.000 1.115 152 F HN -0.107 nan 8.300 nan 0.000 0.582 153 K N 0.679 121.112 120.400 0.055 0.000 3.069 153 K HA -0.246 4.063 4.320 -0.018 0.000 0.267 153 K C -0.654 175.992 176.600 0.076 0.000 1.082 153 K CA 0.702 57.006 56.287 0.027 0.000 0.782 153 K CB -1.693 30.786 32.500 -0.036 0.000 1.230 153 K HN 0.456 nan 8.250 nan 0.000 0.488 154 E N 1.205 121.485 120.200 0.133 0.000 2.155 154 E HA 0.152 4.492 4.350 -0.018 0.000 0.264 154 E C -0.662 175.998 176.600 0.100 0.000 0.886 154 E CA -0.553 55.924 56.400 0.129 0.000 0.752 154 E CB 1.197 31.006 29.700 0.180 0.000 1.133 154 E HN 0.145 nan 8.360 nan 0.000 0.414 155 E N 3.308 123.546 120.200 0.063 0.000 2.392 155 E HA 0.250 4.589 4.350 -0.018 0.000 0.264 155 E C 0.172 176.768 176.600 -0.008 0.000 1.024 155 E CA 0.201 56.616 56.400 0.025 0.000 0.903 155 E CB 0.685 30.395 29.700 0.016 0.000 0.963 155 E HN 0.430 nan 8.360 nan 0.000 0.432 156 I N -2.134 118.397 120.570 -0.066 0.000 3.191 156 I HA 0.579 4.738 4.170 -0.018 0.000 0.313 156 I C -0.883 175.149 176.117 -0.142 0.000 1.193 156 I CA -1.002 60.192 61.300 -0.177 0.000 0.968 156 I CB 2.443 40.260 38.000 -0.306 0.000 1.262 156 I HN 0.282 nan 8.210 nan 0.000 0.456 157 S N 2.186 117.780 115.700 -0.177 0.000 2.552 157 S HA 0.709 5.168 4.470 -0.018 0.000 0.314 157 S C -0.997 173.524 174.600 -0.132 0.000 1.099 157 S CA -0.447 57.683 58.200 -0.116 0.000 1.070 157 S CB 1.332 64.482 63.200 -0.084 0.000 0.998 157 S HN 0.479 nan 8.310 nan 0.000 0.474 158 V N 5.559 125.414 119.914 -0.098 0.000 2.334 158 V HA 0.463 4.572 4.120 -0.018 0.000 0.281 158 V C 0.065 176.129 176.094 -0.051 0.000 1.016 158 V CA -0.689 61.559 62.300 -0.087 0.000 0.832 158 V CB 1.189 32.957 31.823 -0.092 0.000 0.999 158 V HN 0.895 nan 8.190 nan 0.000 0.439 159 E N 4.222 124.400 120.200 -0.037 0.000 2.133 159 E HA 0.350 4.689 4.350 -0.018 0.000 0.274 159 E C -0.566 176.031 176.600 -0.004 0.000 0.930 159 E CA -0.581 55.808 56.400 -0.019 0.000 0.770 159 E CB 1.143 30.833 29.700 -0.016 0.000 1.104 159 E HN 0.725 nan 8.360 nan 0.000 0.403 160 E N 3.979 124.176 120.200 -0.005 0.000 1.996 160 E HA 0.063 4.402 4.350 -0.018 0.000 0.280 160 E C 0.720 177.316 176.600 -0.008 0.000 1.092 160 E CA -0.327 56.074 56.400 0.001 0.000 0.862 160 E CB 1.430 31.122 29.700 -0.013 0.000 1.066 160 E HN 0.427 nan 8.360 nan 0.000 0.396 161 V N 3.370 123.285 119.914 0.001 0.000 2.323 161 V HA -0.170 3.939 4.120 -0.018 0.000 0.244 161 V C 0.739 176.823 176.094 -0.016 0.000 1.041 161 V CA 1.425 63.722 62.300 -0.004 0.000 1.025 161 V CB -0.658 31.168 31.823 0.004 0.000 0.656 161 V HN 0.717 nan 8.190 nan 0.000 0.451 162 E N -0.305 119.881 120.200 -0.024 0.000 2.375 162 E HA 0.619 4.958 4.350 -0.018 0.000 0.280 162 E C -0.783 175.773 176.600 -0.074 0.000 0.972 162 E CA -0.914 55.462 56.400 -0.040 0.000 0.782 162 E CB 2.264 31.949 29.700 -0.025 0.000 1.229 162 E HN 0.153 nan 8.360 nan 0.000 0.439 163 R N 1.387 121.822 120.500 -0.109 0.000 2.564 163 R HA 0.721 5.051 4.340 -0.018 0.000 0.284 163 R C -1.142 175.087 176.300 -0.118 0.000 1.031 163 R CA -0.088 55.887 56.100 -0.208 0.000 0.904 163 R CB 2.075 32.141 30.300 -0.390 0.000 1.199 163 R HN 0.906 nan 8.270 nan 0.000 0.443 164 G N 2.114 110.892 108.800 -0.037 0.000 2.321 164 G HA2 0.093 4.042 3.960 -0.018 0.000 0.298 164 G HA3 0.093 4.042 3.960 -0.018 0.000 0.298 164 G C -1.805 173.162 174.900 0.111 0.000 1.385 164 G CA -0.917 44.213 45.100 0.050 0.000 0.856 164 G HN 0.492 nan 8.290 nan 0.000 0.584 165 E N 0.216 120.473 120.200 0.096 0.000 2.156 165 E HA 0.501 4.840 4.350 -0.018 0.000 0.279 165 E C -0.437 176.202 176.600 0.065 0.000 0.965 165 E CA -0.550 55.903 56.400 0.088 0.000 0.789 165 E CB 2.217 31.954 29.700 0.062 0.000 1.098 165 E HN 0.450 nan 8.360 nan 0.000 0.397 166 K N 2.804 123.253 120.400 0.081 0.000 2.426 166 K HA 0.122 4.431 4.320 -0.018 0.000 0.254 166 K C -1.356 175.313 176.600 0.114 0.000 0.936 166 K CA -0.628 55.700 56.287 0.070 0.000 0.801 166 K CB 0.835 33.363 32.500 0.046 0.000 1.139 166 K HN 0.583 nan 8.250 nan 0.000 0.424 167 D N 2.915 123.367 120.400 0.087 0.000 2.735 167 D HA -0.220 4.410 4.640 -0.018 0.000 0.235 167 D C 0.644 177.028 176.300 0.140 0.000 1.175 167 D CA 1.267 55.333 54.000 0.109 0.000 0.683 167 D CB -1.684 39.191 40.800 0.124 0.000 1.008 167 D HN 0.992 nan 8.370 nan 0.000 0.416 168 G N -1.588 107.221 108.800 0.015 0.000 2.212 168 G HA2 -0.315 3.634 3.960 -0.018 0.000 0.266 168 G HA3 -0.315 3.634 3.960 -0.018 0.000 0.266 168 G C 0.157 174.861 174.900 -0.327 0.000 0.978 168 G CA 0.356 45.357 45.100 -0.165 0.000 0.632 168 G HN 0.589 nan 8.290 nan 0.000 0.537 169 F N 1.722 121.642 119.950 -0.051 0.000 2.458 169 F HA 0.684 5.200 4.527 -0.018 0.000 0.336 169 F C 0.800 176.566 175.800 -0.058 0.000 1.114 169 F CA -0.697 57.255 58.000 -0.079 0.000 0.987 169 F CB 2.113 41.049 39.000 -0.107 0.000 1.130 169 F HN -0.018 nan 8.300 nan 0.000 0.458 170 S N 3.194 118.948 115.700 0.090 0.000 2.565 170 S HA 0.608 5.067 4.470 -0.018 0.000 0.276 170 S C -0.132 174.558 174.600 0.150 0.000 1.326 170 S CA -0.573 57.713 58.200 0.143 0.000 1.045 170 S CB 0.636 63.866 63.200 0.050 0.000 0.918 170 S HN 0.515 nan 8.310 nan 0.000 0.505 171 R N 1.370 122.017 120.500 0.245 0.000 2.673 171 R HA 0.621 4.950 4.340 -0.018 0.000 0.281 171 R C -1.499 174.904 176.300 0.171 0.000 0.991 171 R CA -0.658 55.523 56.100 0.134 0.000 0.896 171 R CB 1.699 32.017 30.300 0.029 0.000 1.201 171 R HN 0.475 nan 8.270 nan 0.000 0.457 172 L N 2.249 123.552 121.223 0.133 0.000 2.482 172 L HA 0.452 4.782 4.340 -0.018 0.000 0.269 172 L C -1.326 175.563 176.870 0.032 0.000 0.967 172 L CA -0.575 54.282 54.840 0.028 0.000 0.851 172 L CB 1.660 43.751 42.059 0.054 0.000 1.242 172 L HN 0.555 nan 8.230 nan 0.000 0.404 173 K N 4.994 125.412 120.400 0.030 0.000 2.235 173 K HA 0.680 4.989 4.320 -0.018 0.000 0.266 173 K C -1.154 175.496 176.600 0.083 0.000 0.980 173 K CA -0.579 55.741 56.287 0.055 0.000 0.849 173 K CB 1.706 34.218 32.500 0.020 0.000 1.098 173 K HN 0.437 nan 8.250 nan 0.000 0.445 174 V N 0.945 120.938 119.914 0.132 0.000 2.864 174 V HA 0.641 4.750 4.120 -0.018 0.000 0.314 174 V C -0.954 175.180 176.094 0.067 0.000 1.073 174 V CA -1.191 61.170 62.300 0.102 0.000 0.956 174 V CB 1.715 33.619 31.823 0.134 0.000 1.023 174 V HN 0.878 nan 8.190 nan 0.000 0.435 175 R N 2.719 123.237 120.500 0.029 0.000 2.310 175 R HA 0.699 5.028 4.340 -0.018 0.000 0.324 175 R C -1.327 174.958 176.300 -0.025 0.000 0.955 175 R CA -0.662 55.449 56.100 0.018 0.000 0.830 175 R CB 1.250 31.558 30.300 0.013 0.000 1.154 175 R HN 0.895 nan 8.270 nan 0.000 0.458 176 I N 5.039 125.584 120.570 -0.042 0.000 2.328 176 I HA 0.243 4.402 4.170 -0.018 0.000 0.287 176 I C -0.087 175.862 176.117 -0.279 0.000 1.012 176 I CA -0.509 60.676 61.300 -0.192 0.000 1.195 176 I CB 1.485 39.348 38.000 -0.228 0.000 1.350 176 I HN 0.418 nan 8.210 nan 0.000 0.464 177 K N 7.364 127.588 120.400 -0.294 0.000 2.213 177 K HA 0.498 4.807 4.320 -0.018 0.000 0.270 177 K C -1.318 175.075 176.600 -0.346 0.000 1.002 177 K CA -0.415 55.757 56.287 -0.192 0.000 0.868 177 K CB 0.990 33.451 32.500 -0.065 0.000 1.093 177 K HN 0.240 nan 8.250 nan 0.000 0.454 178 F N 2.636 122.581 119.950 -0.009 0.000 2.403 178 F HA 0.263 4.780 4.527 -0.017 0.000 0.326 178 F C 1.486 177.271 175.800 -0.024 0.000 1.081 178 F CA -0.863 57.120 58.000 -0.027 0.000 1.041 178 F CB 1.069 40.031 39.000 -0.063 0.000 1.234 178 F HN 0.574 nan 8.300 nan 0.000 0.503 179 K N 0.684 121.174 120.400 0.150 0.000 2.209 179 K HA -0.036 4.273 4.320 -0.018 0.000 0.204 179 K C -0.255 176.386 176.600 0.069 0.000 1.048 179 K CA 1.230 57.564 56.287 0.079 0.000 0.940 179 K CB -0.127 32.407 32.500 0.057 0.000 0.729 179 K HN 0.526 nan 8.250 nan 0.000 0.451 180 N N -0.291 118.456 118.700 0.079 0.000 2.312 180 N HA 0.320 5.049 4.740 -0.018 0.000 0.296 180 N C -2.850 172.654 175.510 -0.009 0.000 1.193 180 N CA -1.874 51.190 53.050 0.023 0.000 0.773 180 N CB 1.392 39.876 38.487 -0.006 0.000 1.435 180 N HN -0.247 nan 8.380 nan 0.000 0.484 181 P HA 0.014 nan 4.420 nan 0.000 0.268 181 P C 0.812 178.002 177.300 -0.184 0.000 1.204 181 P CA -0.094 62.966 63.100 -0.067 0.000 0.768 181 P CB 0.712 32.389 31.700 -0.038 0.000 0.842 182 V N -0.638 119.073 119.914 -0.339 0.000 3.485 182 V HA 0.432 4.542 4.120 -0.018 0.000 0.280 182 V C -0.071 175.598 176.094 -0.707 0.000 1.495 182 V CA 0.218 62.137 62.300 -0.635 0.000 1.018 182 V CB -0.751 30.414 31.823 -1.096 0.000 0.818 182 V HN 0.192 nan 8.190 nan 0.000 0.436 183 F N 0.615 120.491 119.950 -0.123 0.000 2.593 183 F HA 0.824 5.340 4.527 -0.018 0.000 0.320 183 F C 0.084 175.815 175.800 -0.116 0.000 1.060 183 F CA -0.782 57.148 58.000 -0.117 0.000 0.940 183 F CB 2.090 41.011 39.000 -0.132 0.000 1.268 183 F HN -0.034 nan 8.300 nan 0.000 0.475 184 E N 0.160 120.435 120.200 0.125 0.000 2.331 184 E HA 0.247 4.586 4.350 -0.018 0.000 0.275 184 E C -1.779 174.856 176.600 0.058 0.000 0.895 184 E CA -0.970 55.458 56.400 0.047 0.000 0.753 184 E CB 2.565 32.302 29.700 0.061 0.000 1.216 184 E HN 0.510 nan 8.360 nan 0.000 0.434 185 Y N 1.781 122.110 120.300 0.048 0.000 2.511 185 Y HA 0.107 4.647 4.550 -0.018 0.000 0.332 185 Y C 0.458 176.370 175.900 0.019 0.000 1.177 185 Y CA 0.488 58.602 58.100 0.023 0.000 1.422 185 Y CB 0.682 39.152 38.460 0.016 0.000 1.271 185 Y HN 0.190 nan 8.280 nan 0.000 0.550 186 K N 2.248 122.780 120.400 0.219 0.000 2.536 186 K HA 0.236 4.545 4.320 -0.018 0.000 0.269 186 K C -1.243 175.399 176.600 0.070 0.000 0.965 186 K CA -1.510 54.843 56.287 0.111 0.000 0.860 186 K CB 1.967 34.517 32.500 0.083 0.000 1.423 186 K HN 0.265 nan 8.250 nan 0.000 0.438 187 K N 2.368 122.791 120.400 0.038 0.000 2.472 187 K HA -0.026 4.283 4.320 -0.018 0.000 0.280 187 K C -0.181 176.429 176.600 0.016 0.000 1.028 187 K CA 0.376 56.673 56.287 0.016 0.000 1.045 187 K CB -0.153 32.352 32.500 0.009 0.000 0.902 187 K HN 0.579 nan 8.250 nan 0.000 0.478 188 N N 0.000 118.704 118.700 0.007 0.000 1.763 188 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 188 N CA 0.000 53.053 53.050 0.005 0.000 0.885 188 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667