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 3br1_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKILGVAKEL FIKNGYNATT TGEIVKLSES SKGNLYXXFK TKENLFLEIL DATA SEQUENCE NIEESKWQEQ WKKEQIKAKT NREKFYLYNE LSLTTQYYYP LQNAIIEFYT DATA SEQUENCE EYXXXXXXNE KMNKLENKYI DAYHVIFKEG NLNGEWSIND VNAVSKIAAN DATA SEQUENCE AVNGIVTFTH EQNINERIKL MNKFSQIFLN GLS 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.344 176.300 0.074 0.000 2.045 5 D CA 0.000 54.057 54.000 0.095 0.000 0.868 5 D CB 0.000 40.839 40.800 0.065 0.000 0.688 6 K N 1.391 121.831 120.400 0.068 0.000 2.147 6 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 6 K C 2.275 178.902 176.600 0.045 0.000 1.049 6 K CA 1.821 58.137 56.287 0.048 0.000 0.936 6 K CB -1.579 30.946 32.500 0.042 0.000 0.722 6 K HN 0.317 nan 8.250 nan 0.000 0.446 7 I N 0.178 120.795 120.570 0.079 0.000 2.110 7 I HA -0.053 4.117 4.170 -0.000 0.000 0.236 7 I C 2.692 178.811 176.117 0.004 0.000 1.068 7 I CA 1.886 63.219 61.300 0.055 0.000 1.333 7 I CB -1.351 36.741 38.000 0.154 0.000 1.054 7 I HN 0.305 nan 8.210 nan 0.000 0.402 8 L N 1.159 122.405 121.223 0.038 0.000 2.129 8 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 8 L C 3.010 179.891 176.870 0.019 0.000 1.087 8 L CA 1.848 56.695 54.840 0.012 0.000 0.757 8 L CB -2.418 39.680 42.059 0.064 0.000 0.896 8 L HN 0.859 nan 8.230 nan 0.000 0.434 9 G N -1.428 107.388 108.800 0.026 0.000 2.396 9 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.214 9 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.214 9 G C 1.681 176.582 174.900 0.002 0.000 1.166 9 G CA 0.956 46.071 45.100 0.025 0.000 0.793 9 G HN 0.543 nan 8.290 nan 0.000 0.533 10 V N 1.181 121.082 119.914 -0.022 0.000 2.453 10 V HA 0.275 4.395 4.120 -0.000 0.000 0.247 10 V C 3.000 179.020 176.094 -0.122 0.000 1.048 10 V CA 2.532 64.797 62.300 -0.059 0.000 1.049 10 V CB -0.910 30.877 31.823 -0.062 0.000 0.672 10 V HN 0.437 nan 8.190 nan 0.000 0.457 11 A N -0.134 122.600 122.820 -0.144 0.000 1.851 11 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 11 A C 2.382 179.882 177.584 -0.141 0.000 1.195 11 A CA 2.456 54.319 52.037 -0.289 0.000 0.622 11 A CB -0.685 18.253 19.000 -0.103 0.000 0.831 11 A HN 0.626 nan 8.150 nan 0.000 0.444 12 K N -0.657 119.791 120.400 0.080 0.000 2.077 12 K HA -0.287 4.033 4.320 -0.000 0.000 0.213 12 K C 2.168 178.816 176.600 0.080 0.000 1.051 12 K CA 2.519 58.892 56.287 0.143 0.000 0.929 12 K CB -0.356 32.199 32.500 0.091 0.000 0.715 12 K HN 0.551 nan 8.250 nan 0.000 0.451 13 E N 0.198 120.404 120.200 0.009 0.000 2.110 13 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 13 E C 2.096 178.674 176.600 -0.036 0.000 0.988 13 E CA 1.547 57.943 56.400 -0.007 0.000 0.804 13 E CB -0.888 28.800 29.700 -0.020 0.000 0.745 13 E HN 0.197 nan 8.360 nan 0.000 0.458 14 L N -0.766 120.384 121.223 -0.123 0.000 2.095 14 L HA 0.084 4.424 4.340 -0.000 0.000 0.204 14 L C 2.625 179.419 176.870 -0.126 0.000 1.080 14 L CA 1.286 56.014 54.840 -0.188 0.000 0.759 14 L CB -1.263 40.591 42.059 -0.342 0.000 0.914 14 L HN 0.654 nan 8.230 nan 0.000 0.439 15 F N -0.156 119.806 119.950 0.020 0.000 2.234 15 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 15 F C 2.488 178.310 175.800 0.036 0.000 1.087 15 F CA 1.210 59.246 58.000 0.059 0.000 1.340 15 F CB -1.115 37.982 39.000 0.162 0.000 1.031 15 F HN 0.148 nan 8.300 nan 0.000 0.500 16 I N 0.258 120.937 120.570 0.181 0.000 2.162 16 I HA -0.158 4.012 4.170 -0.000 0.000 0.238 16 I C 2.460 178.608 176.117 0.052 0.000 1.076 16 I CA 2.608 63.958 61.300 0.083 0.000 1.353 16 I CB -1.690 36.338 38.000 0.046 0.000 1.063 16 I HN 0.151 nan 8.210 nan 0.000 0.408 17 K N 0.871 121.293 120.400 0.036 0.000 1.965 17 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 17 K C 1.381 177.995 176.600 0.025 0.000 1.046 17 K CA 1.791 58.090 56.287 0.021 0.000 0.944 17 K CB -1.213 31.289 32.500 0.002 0.000 0.726 17 K HN 0.792 nan 8.250 nan 0.000 0.441 18 N N -0.945 117.767 118.700 0.020 0.000 2.538 18 N HA 0.461 5.201 4.740 -0.000 0.000 0.292 18 N C 0.718 176.271 175.510 0.072 0.000 1.262 18 N CA 0.002 53.066 53.050 0.024 0.000 0.976 18 N CB 0.293 38.775 38.487 -0.009 0.000 1.161 18 N HN 0.489 nan 8.380 nan 0.000 0.598 19 G N -1.008 107.836 108.800 0.073 0.000 2.570 19 G HA2 0.025 3.985 3.960 -0.000 0.000 0.276 19 G HA3 0.025 3.985 3.960 -0.000 0.000 0.276 19 G C 0.347 175.393 174.900 0.243 0.000 1.346 19 G CA 0.061 45.235 45.100 0.124 0.000 1.034 19 G HN 0.594 nan 8.290 nan 0.000 0.512 20 Y N -0.098 120.262 120.300 0.099 0.000 2.176 20 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 20 Y C 2.667 178.649 175.900 0.136 0.000 1.122 20 Y CA 2.089 60.247 58.100 0.098 0.000 1.128 20 Y CB 0.010 38.324 38.460 -0.243 0.000 1.005 20 Y HN 0.385 nan 8.280 nan 0.000 0.509 21 N N 0.649 119.432 118.700 0.138 0.000 2.244 21 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 21 N C 1.798 177.294 175.510 -0.022 0.000 1.016 21 N CA 1.257 54.323 53.050 0.028 0.000 0.866 21 N CB -0.528 38.020 38.487 0.101 0.000 0.980 21 N HN 0.490 nan 8.380 nan 0.000 0.430 22 A N 0.525 123.351 122.820 0.010 0.000 2.168 22 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 22 A C 0.932 178.487 177.584 -0.049 0.000 1.152 22 A CA 0.838 52.868 52.037 -0.011 0.000 0.716 22 A CB -0.358 18.646 19.000 0.007 0.000 0.794 22 A HN 0.354 nan 8.150 nan 0.000 0.465 23 T N -2.505 112.001 114.554 -0.080 0.000 2.833 23 T HA 0.527 4.877 4.350 -0.000 0.000 0.297 23 T C -0.451 174.134 174.700 -0.192 0.000 1.015 23 T CA -0.229 61.769 62.100 -0.170 0.000 0.963 23 T CB 1.232 69.913 68.868 -0.312 0.000 0.955 23 T HN 0.030 nan 8.240 nan 0.000 0.449 24 T N 1.623 116.090 114.554 -0.146 0.000 2.952 24 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 24 T C 1.816 176.454 174.700 -0.104 0.000 1.024 24 T CA 0.049 62.080 62.100 -0.115 0.000 1.029 24 T CB 1.121 69.947 68.868 -0.069 0.000 1.094 24 T HN 0.830 nan 8.240 nan 0.000 0.515 25 T N 0.469 114.984 114.554 -0.064 0.000 2.897 25 T HA -0.027 4.323 4.350 -0.000 0.000 0.271 25 T C 2.058 176.741 174.700 -0.028 0.000 1.084 25 T CA 1.373 63.450 62.100 -0.038 0.000 1.123 25 T CB -0.870 68.003 68.868 0.010 0.000 0.865 25 T HN 0.703 nan 8.240 nan 0.000 0.496 26 G N 1.630 110.413 108.800 -0.028 0.000 2.480 26 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 26 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 26 G C 1.843 176.720 174.900 -0.038 0.000 1.200 26 G CA 1.368 46.454 45.100 -0.024 0.000 0.782 26 G HN 0.700 nan 8.290 nan 0.000 0.554 27 E N 0.215 120.379 120.200 -0.059 0.000 2.150 27 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 27 E C 2.617 179.165 176.600 -0.086 0.000 0.985 27 E CA 1.801 58.158 56.400 -0.071 0.000 0.814 27 E CB -0.899 28.749 29.700 -0.086 0.000 0.752 27 E HN 0.858 nan 8.360 nan 0.000 0.466 28 I N 0.203 120.709 120.570 -0.107 0.000 2.286 28 I HA -0.014 4.156 4.170 -0.000 0.000 0.245 28 I C 2.903 178.983 176.117 -0.061 0.000 1.104 28 I CA 1.722 62.951 61.300 -0.118 0.000 1.397 28 I CB -0.948 36.959 38.000 -0.155 0.000 1.072 28 I HN 0.352 nan 8.210 nan 0.000 0.417 29 V N 1.444 121.338 119.914 -0.033 0.000 2.261 29 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 29 V C 3.197 179.286 176.094 -0.009 0.000 1.047 29 V CA 2.817 65.114 62.300 -0.004 0.000 1.015 29 V CB -1.290 30.541 31.823 0.013 0.000 0.642 29 V HN 0.820 nan 8.190 nan 0.000 0.446 30 K N -0.035 120.355 120.400 -0.017 0.000 2.211 30 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 30 K C 2.104 178.691 176.600 -0.020 0.000 1.047 30 K CA 2.087 58.364 56.287 -0.017 0.000 0.935 30 K CB -1.668 30.819 32.500 -0.021 0.000 0.728 30 K HN 0.639 nan 8.250 nan 0.000 0.452 31 L N -0.605 120.599 121.223 -0.031 0.000 2.313 31 L HA 0.233 4.573 4.340 -0.000 0.000 0.214 31 L C 2.121 178.978 176.870 -0.021 0.000 1.119 31 L CA 2.128 56.948 54.840 -0.033 0.000 0.809 31 L CB -0.563 41.463 42.059 -0.055 0.000 0.933 31 L HN 0.468 nan 8.230 nan 0.000 0.449 32 S N -2.070 113.623 115.700 -0.012 0.000 2.952 32 S HA 0.400 4.869 4.470 -0.000 0.000 0.251 32 S C 0.807 175.413 174.600 0.010 0.000 1.021 32 S CA 0.232 58.433 58.200 0.001 0.000 1.067 32 S CB 0.620 63.824 63.200 0.007 0.000 1.002 32 S HN 0.654 nan 8.310 nan 0.000 0.574 33 E N 1.685 121.889 120.200 0.006 0.000 4.312 33 E HA -0.292 4.058 4.350 -0.000 0.000 0.192 33 E C 0.775 177.386 176.600 0.018 0.000 1.286 33 E CA 1.803 58.209 56.400 0.010 0.000 2.287 33 E CB -1.834 27.872 29.700 0.010 0.000 1.864 33 E HN 0.777 nan 8.360 nan 0.000 0.348 34 S N 1.456 117.171 115.700 0.025 0.000 3.897 34 S HA 0.266 4.736 4.470 -0.000 0.000 0.466 34 S C 0.617 175.242 174.600 0.041 0.000 1.095 34 S CA 1.072 59.294 58.200 0.036 0.000 1.179 34 S CB -0.975 62.256 63.200 0.051 0.000 0.777 34 S HN 0.887 nan 8.310 nan 0.000 0.521 35 S N 2.522 118.243 115.700 0.035 0.000 2.580 35 S HA 0.567 5.037 4.470 -0.000 0.000 0.266 35 S C 1.768 176.400 174.600 0.052 0.000 1.354 35 S CA 0.472 58.693 58.200 0.034 0.000 1.008 35 S CB -0.171 63.044 63.200 0.025 0.000 0.898 35 S HN 1.676 nan 8.310 nan 0.000 0.555 36 K N 1.071 121.501 120.400 0.050 0.000 2.113 36 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 36 K C 2.432 179.089 176.600 0.094 0.000 1.047 36 K CA 2.386 58.716 56.287 0.071 0.000 0.928 36 K CB -1.736 30.797 32.500 0.056 0.000 0.716 36 K HN 1.178 nan 8.250 nan 0.000 0.446 37 G N 0.588 109.427 108.800 0.064 0.000 2.469 37 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 37 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 37 G C 1.889 176.843 174.900 0.089 0.000 1.150 37 G CA 1.811 46.944 45.100 0.055 0.000 0.763 37 G HN 0.865 nan 8.290 nan 0.000 0.561 38 N N 0.111 118.860 118.700 0.081 0.000 2.192 38 N HA 0.151 4.891 4.740 -0.000 0.000 0.188 38 N C 1.919 177.507 175.510 0.130 0.000 1.013 38 N CA 1.776 54.876 53.050 0.083 0.000 0.863 38 N CB -0.828 37.702 38.487 0.072 0.000 0.990 38 N HN 0.963 nan 8.380 nan 0.000 0.430 39 L N -0.582 120.764 121.223 0.205 0.000 2.511 39 L HA 0.663 5.003 4.340 -0.000 0.000 0.239 39 L C 0.165 177.237 176.870 0.338 0.000 1.400 39 L CA 0.135 55.187 54.840 0.353 0.000 1.226 39 L CB -2.233 40.017 42.059 0.318 0.000 1.475 39 L HN 0.729 nan 8.230 nan 0.000 0.428 44 K N 0.397 120.731 120.400 -0.110 0.000 2.020 44 K HA 0.352 4.672 4.320 -0.000 0.000 0.206 44 K C 0.951 177.487 176.600 -0.107 0.000 1.038 44 K CA 1.798 57.875 56.287 -0.351 0.000 0.947 44 K CB -0.521 31.831 32.500 -0.247 0.000 0.744 44 K HN 0.954 nan 8.250 nan 0.000 0.442 45 T N -1.480 113.078 114.554 0.007 0.000 2.910 45 T HA 0.290 4.640 4.350 -0.000 0.000 0.279 45 T C 1.224 175.968 174.700 0.075 0.000 0.989 45 T CA 0.175 62.308 62.100 0.055 0.000 0.968 45 T CB 1.404 70.297 68.868 0.042 0.000 1.135 45 T HN 0.346 nan 8.240 nan 0.000 0.562 46 K N 0.088 120.536 120.400 0.080 0.000 2.097 46 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 46 K C 1.929 178.618 176.600 0.149 0.000 1.049 46 K CA 1.744 58.088 56.287 0.094 0.000 0.933 46 K CB -0.119 32.431 32.500 0.084 0.000 0.717 46 K HN 0.688 nan 8.250 nan 0.000 0.442 47 E N 0.538 120.799 120.200 0.101 0.000 2.021 47 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 47 E C 1.883 178.565 176.600 0.137 0.000 1.015 47 E CA 2.048 58.544 56.400 0.160 0.000 0.824 47 E CB -0.242 29.430 29.700 -0.047 0.000 0.762 47 E HN 0.415 nan 8.360 nan 0.000 0.454 48 N N 0.420 119.166 118.700 0.077 0.000 2.094 48 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 48 N C 1.791 177.327 175.510 0.043 0.000 1.023 48 N CA 0.929 54.022 53.050 0.072 0.000 0.857 48 N CB -0.149 38.395 38.487 0.095 0.000 1.013 48 N HN 0.039 nan 8.380 nan 0.000 0.426 49 L N 0.311 121.515 121.223 -0.032 0.000 1.989 49 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 49 L C 1.831 178.627 176.870 -0.123 0.000 1.071 49 L CA 1.641 56.285 54.840 -0.327 0.000 0.749 49 L CB -1.035 40.769 42.059 -0.424 0.000 0.890 49 L HN 0.188 nan 8.230 nan 0.000 0.431 50 F N -0.757 119.106 119.950 -0.147 0.000 2.075 50 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 50 F C 2.199 177.799 175.800 -0.333 0.000 1.113 50 F CA 1.700 59.532 58.000 -0.280 0.000 1.218 50 F CB -0.304 38.472 39.000 -0.373 0.000 0.984 50 F HN 0.159 nan 8.300 nan 0.000 0.472 51 L N 0.828 121.892 121.223 -0.265 0.000 2.187 51 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 51 L C 2.165 178.879 176.870 -0.259 0.000 1.100 51 L CA 1.779 56.414 54.840 -0.342 0.000 0.765 51 L CB -0.865 41.109 42.059 -0.143 0.000 0.904 51 L HN 0.216 nan 8.230 nan 0.000 0.437 52 E N -0.581 119.521 120.200 -0.163 0.000 2.072 52 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 52 E C 2.079 178.595 176.600 -0.140 0.000 0.985 52 E CA 1.128 57.475 56.400 -0.088 0.000 0.801 52 E CB -0.081 29.638 29.700 0.031 0.000 0.750 52 E HN 0.361 nan 8.360 nan 0.000 0.452 53 I N 0.722 121.153 120.570 -0.231 0.000 2.226 53 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 53 I C 2.325 178.284 176.117 -0.264 0.000 1.100 53 I CA 1.065 62.233 61.300 -0.220 0.000 1.374 53 I CB -1.345 36.515 38.000 -0.232 0.000 1.057 53 I HN 0.207 nan 8.210 nan 0.000 0.413 54 L N 0.523 121.472 121.223 -0.456 0.000 2.042 54 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 54 L C 2.414 179.223 176.870 -0.101 0.000 1.076 54 L CA 1.801 56.450 54.840 -0.318 0.000 0.749 54 L CB -0.874 40.903 42.059 -0.470 0.000 0.893 54 L HN 0.315 nan 8.230 nan 0.000 0.432 55 N N 0.603 119.227 118.700 -0.127 0.000 2.069 55 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 55 N C 1.765 177.250 175.510 -0.042 0.000 1.031 55 N CA 1.422 54.433 53.050 -0.064 0.000 0.852 55 N CB -0.030 38.422 38.487 -0.058 0.000 1.018 55 N HN 0.106 nan 8.380 nan 0.000 0.423 56 I N 1.135 121.676 120.570 -0.049 0.000 2.099 56 I HA -0.209 3.961 4.170 -0.000 0.000 0.239 56 I C 2.060 178.154 176.117 -0.038 0.000 1.066 56 I CA 1.423 62.699 61.300 -0.039 0.000 1.324 56 I CB -1.157 36.825 38.000 -0.031 0.000 1.037 56 I HN 0.321 nan 8.210 nan 0.000 0.401 57 E N 0.367 120.567 120.200 -0.000 0.000 2.077 57 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 57 E C 1.985 178.672 176.600 0.146 0.000 0.989 57 E CA 1.010 57.455 56.400 0.075 0.000 0.800 57 E CB -0.274 29.509 29.700 0.139 0.000 0.746 57 E HN 0.417 nan 8.360 nan 0.000 0.452 58 E N 0.982 121.256 120.200 0.123 0.000 2.118 58 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 58 E C 1.983 178.621 176.600 0.063 0.000 0.992 58 E CA 1.467 57.869 56.400 0.004 0.000 0.804 58 E CB -0.138 29.473 29.700 -0.148 0.000 0.741 58 E HN 0.002 nan 8.360 nan 0.000 0.458 59 S N -0.082 115.620 115.700 0.004 0.000 2.362 59 S HA -0.016 4.454 4.470 -0.000 0.000 0.221 59 S C 1.711 176.265 174.600 -0.077 0.000 1.032 59 S CA 0.906 59.088 58.200 -0.030 0.000 0.973 59 S CB -0.139 63.036 63.200 -0.043 0.000 0.849 59 S HN 0.256 nan 8.310 nan 0.000 0.465 60 K N 0.660 120.956 120.400 -0.173 0.000 2.160 60 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 60 K C 1.933 178.346 176.600 -0.313 0.000 1.047 60 K CA 1.347 57.368 56.287 -0.444 0.000 0.930 60 K CB -0.202 31.730 32.500 -0.948 0.000 0.720 60 K HN 0.607 nan 8.250 nan 0.000 0.450 61 W N 1.966 123.166 121.300 -0.167 0.000 2.378 61 W HA -0.254 4.406 4.660 -0.000 0.000 0.313 61 W C 1.927 178.537 176.519 0.153 0.000 1.197 61 W CA 1.273 58.712 57.345 0.156 0.000 1.304 61 W CB -0.184 29.399 29.460 0.206 0.000 1.148 61 W HN 0.091 nan 8.180 nan 0.000 0.494 62 Q N 1.217 120.870 119.800 -0.246 0.000 2.181 62 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 62 Q C 2.171 178.075 176.000 -0.160 0.000 0.980 62 Q CA 2.881 58.509 55.803 -0.292 0.000 0.862 62 Q CB -0.392 28.293 28.738 -0.088 0.000 0.905 62 Q HN 0.256 nan 8.270 nan 0.000 0.429 63 E N -0.363 119.768 120.200 -0.116 0.000 2.028 63 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 63 E C 1.866 178.417 176.600 -0.081 0.000 0.988 63 E CA 1.107 57.454 56.400 -0.089 0.000 0.799 63 E CB -0.503 29.153 29.700 -0.074 0.000 0.755 63 E HN 0.650 nan 8.360 nan 0.000 0.447 64 Q N -0.750 119.035 119.800 -0.025 0.000 2.135 64 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 64 Q C 2.129 178.110 176.000 -0.031 0.000 0.981 64 Q CA 1.893 57.731 55.803 0.058 0.000 0.856 64 Q CB -0.299 28.618 28.738 0.298 0.000 0.902 64 Q HN 0.735 nan 8.270 nan 0.000 0.425 65 W N 0.977 121.999 121.300 -0.463 0.000 2.358 65 W HA -0.214 4.446 4.660 -0.000 0.000 0.303 65 W C 1.788 178.160 176.519 -0.245 0.000 1.208 65 W CA 1.482 58.516 57.345 -0.519 0.000 1.274 65 W CB 0.004 28.940 29.460 -0.873 0.000 1.138 65 W HN -0.049 nan 8.180 nan 0.000 0.515 66 K N 0.792 120.919 120.400 -0.456 0.000 2.057 66 K HA -0.150 4.169 4.320 -0.000 0.000 0.207 66 K C 1.989 178.375 176.600 -0.358 0.000 1.049 66 K CA 2.008 58.004 56.287 -0.485 0.000 0.931 66 K CB -1.048 31.296 32.500 -0.260 0.000 0.714 66 K HN 0.185 nan 8.250 nan 0.000 0.440 67 K N 0.623 120.891 120.400 -0.219 0.000 2.360 67 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 67 K C 1.766 178.277 176.600 -0.149 0.000 1.046 67 K CA 1.343 57.544 56.287 -0.143 0.000 0.945 67 K CB -0.295 32.166 32.500 -0.065 0.000 0.750 67 K HN 0.608 nan 8.250 nan 0.000 0.464 68 E N -0.311 119.768 120.200 -0.203 0.000 2.562 68 E HA -0.002 4.348 4.350 -0.000 0.000 0.214 68 E C 1.820 178.253 176.600 -0.280 0.000 0.979 68 E CA -0.027 56.289 56.400 -0.139 0.000 1.002 68 E CB 0.552 30.265 29.700 0.023 0.000 1.048 68 E HN 0.604 nan 8.360 nan 0.000 0.488 69 Q N 0.616 120.037 119.800 -0.632 0.000 2.389 69 Q HA -0.049 4.290 4.340 -0.000 0.000 0.204 69 Q C 2.124 177.899 176.000 -0.374 0.000 0.944 69 Q CA 0.907 56.211 55.803 -0.832 0.000 0.908 69 Q CB -0.621 27.179 28.738 -1.564 0.000 1.002 69 Q HN 0.253 nan 8.270 nan 0.000 0.493 70 I N -0.816 119.590 120.570 -0.272 0.000 2.315 70 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 70 I C 1.889 177.949 176.117 -0.095 0.000 1.125 70 I CA 1.370 62.576 61.300 -0.157 0.000 1.392 70 I CB -1.313 36.613 38.000 -0.123 0.000 1.065 70 I HN 0.149 nan 8.210 nan 0.000 0.424 71 K N 2.192 122.546 120.400 -0.077 0.000 2.211 71 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 71 K C 1.295 177.895 176.600 0.000 0.000 1.047 71 K CA 1.250 57.523 56.287 -0.023 0.000 0.935 71 K CB -1.006 31.498 32.500 0.007 0.000 0.728 71 K HN 0.744 nan 8.250 nan 0.000 0.452 72 A N 1.457 124.277 122.820 -0.000 0.000 2.309 72 A HA 0.422 4.742 4.320 -0.000 0.000 0.290 72 A C 1.386 178.977 177.584 0.012 0.000 1.206 72 A CA 0.202 52.265 52.037 0.044 0.000 0.850 72 A CB 0.699 19.769 19.000 0.116 0.000 1.118 72 A HN 0.262 nan 8.150 nan 0.000 0.523 73 K N 1.835 122.244 120.400 0.015 0.000 2.021 73 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 73 K C 1.111 177.712 176.600 0.002 0.000 1.047 73 K CA 1.908 58.194 56.287 -0.002 0.000 0.943 73 K CB -1.055 31.442 32.500 -0.005 0.000 0.725 73 K HN 1.023 nan 8.250 nan 0.000 0.439 74 T N -1.875 112.692 114.554 0.022 0.000 2.944 74 T HA 0.271 4.621 4.350 -0.000 0.000 0.284 74 T C 0.635 175.380 174.700 0.075 0.000 1.010 74 T CA -0.498 61.614 62.100 0.020 0.000 1.025 74 T CB 1.413 70.289 68.868 0.014 0.000 1.079 74 T HN 0.223 nan 8.240 nan 0.000 0.516 75 N N 0.276 119.004 118.700 0.046 0.000 2.223 75 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 75 N C 1.961 177.674 175.510 0.339 0.000 1.016 75 N CA 0.822 53.956 53.050 0.141 0.000 0.863 75 N CB -0.291 38.213 38.487 0.029 0.000 0.983 75 N HN 0.612 nan 8.380 nan 0.000 0.429 76 R N 1.464 122.158 120.500 0.322 0.000 2.083 76 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 76 R C 1.733 178.335 176.300 0.503 0.000 1.137 76 R CA 1.530 57.933 56.100 0.505 0.000 0.951 76 R CB 0.051 30.571 30.300 0.366 0.000 0.851 76 R HN 0.322 nan 8.270 nan 0.000 0.434 77 E N -0.085 120.290 120.200 0.291 0.000 2.072 77 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 77 E C 1.997 178.808 176.600 0.352 0.000 0.985 77 E CA 0.859 57.404 56.400 0.242 0.000 0.801 77 E CB 0.093 29.861 29.700 0.113 0.000 0.750 77 E HN 0.233 nan 8.360 nan 0.000 0.452 78 K N 0.606 121.214 120.400 0.347 0.000 2.020 78 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 78 K C 2.055 178.939 176.600 0.474 0.000 1.050 78 K CA 1.177 57.738 56.287 0.457 0.000 0.929 78 K CB -0.602 32.121 32.500 0.373 0.000 0.714 78 K HN 0.109 nan 8.250 nan 0.000 0.443 79 F N 1.143 121.240 119.950 0.245 0.000 2.011 79 F HA -0.307 4.220 4.527 -0.000 0.000 0.296 79 F C 2.280 178.209 175.800 0.216 0.000 1.144 79 F CA 1.518 59.596 58.000 0.130 0.000 1.185 79 F CB -1.010 38.076 39.000 0.143 0.000 0.961 79 F HN 0.005 nan 8.300 nan 0.000 0.485 80 Y N -0.200 120.228 120.300 0.213 0.000 2.062 80 Y HA -0.367 4.183 4.550 -0.000 0.000 0.273 80 Y C 2.404 178.332 175.900 0.047 0.000 1.206 80 Y CA 1.971 60.134 58.100 0.105 0.000 1.125 80 Y CB -0.988 37.586 38.460 0.190 0.000 0.951 80 Y HN 0.255 nan 8.280 nan 0.000 0.501 81 L N -0.999 120.415 121.223 0.318 0.000 2.005 81 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 81 L C 2.219 179.179 176.870 0.150 0.000 1.072 81 L CA 1.791 56.798 54.840 0.278 0.000 0.744 81 L CB -1.283 41.022 42.059 0.410 0.000 0.895 81 L HN 0.346 nan 8.230 nan 0.000 0.433 82 Y N 0.641 120.823 120.300 -0.197 0.000 2.102 82 Y HA -0.376 4.174 4.550 -0.000 0.000 0.280 82 Y C 2.387 178.095 175.900 -0.319 0.000 1.178 82 Y CA 2.377 60.058 58.100 -0.698 0.000 1.146 82 Y CB -0.298 37.440 38.460 -1.203 0.000 0.968 82 Y HN 0.401 nan 8.280 nan 0.000 0.504 83 N N 0.381 118.999 118.700 -0.137 0.000 2.142 83 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 83 N C 1.742 177.140 175.510 -0.187 0.000 1.023 83 N CA 1.679 54.626 53.050 -0.172 0.000 0.852 83 N CB -0.496 37.862 38.487 -0.214 0.000 0.998 83 N HN 0.552 nan 8.380 nan 0.000 0.424 84 E N 0.300 120.450 120.200 -0.083 0.000 2.058 84 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 84 E C 1.637 178.189 176.600 -0.079 0.000 0.997 84 E CA 0.648 57.025 56.400 -0.039 0.000 0.801 84 E CB 0.005 29.740 29.700 0.058 0.000 0.746 84 E HN 0.119 nan 8.360 nan 0.000 0.450 85 L N 0.789 121.989 121.223 -0.039 0.000 2.131 85 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 85 L C 2.286 179.008 176.870 -0.247 0.000 1.092 85 L CA 1.372 56.221 54.840 0.015 0.000 0.759 85 L CB -1.133 41.098 42.059 0.286 0.000 0.903 85 L HN 0.084 nan 8.230 nan 0.000 0.435 86 S N 0.055 115.425 115.700 -0.550 0.000 2.383 86 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 86 S C 2.060 176.152 174.600 -0.846 0.000 1.030 86 S CA 1.032 58.551 58.200 -1.135 0.000 1.002 86 S CB -0.183 62.232 63.200 -1.308 0.000 0.829 86 S HN 0.358 nan 8.310 nan 0.000 0.467 87 L N 1.049 121.988 121.223 -0.473 0.000 2.093 87 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 87 L C 2.799 179.552 176.870 -0.195 0.000 1.085 87 L CA 1.544 56.212 54.840 -0.285 0.000 0.755 87 L CB -0.820 41.139 42.059 -0.167 0.000 0.904 87 L HN 0.476 nan 8.230 nan 0.000 0.435 88 T N -5.340 109.114 114.554 -0.168 0.000 3.044 88 T HA 0.046 4.395 4.350 -0.000 0.000 0.255 88 T C 1.009 175.654 174.700 -0.093 0.000 1.073 88 T CA 0.061 62.108 62.100 -0.089 0.000 1.125 88 T CB -0.525 68.322 68.868 -0.035 0.000 0.908 88 T HN 0.126 nan 8.240 nan 0.000 0.480 89 T N 3.406 117.878 114.554 -0.135 0.000 2.716 89 T HA 0.012 4.362 4.350 -0.000 0.000 0.335 89 T C 1.121 175.728 174.700 -0.156 0.000 1.081 89 T CA 0.073 62.114 62.100 -0.098 0.000 1.073 89 T CB 0.389 69.180 68.868 -0.129 0.000 0.993 89 T HN 0.623 nan 8.240 nan 0.000 0.547 90 Q N -0.787 118.837 119.800 -0.294 0.000 2.194 90 Q HA 0.146 4.486 4.340 -0.000 0.000 0.214 90 Q C -1.038 174.774 176.000 -0.313 0.000 0.838 90 Q CA -0.107 55.485 55.803 -0.352 0.000 0.972 90 Q CB 0.298 28.757 28.738 -0.466 0.000 1.131 90 Q HN 0.638 nan 8.270 nan 0.000 0.498 91 Y N -0.452 119.909 120.300 0.101 0.000 2.409 91 Y HA 0.271 4.820 4.550 -0.000 0.000 0.343 91 Y C 0.292 176.272 175.900 0.133 0.000 0.973 91 Y CA -1.639 56.550 58.100 0.148 0.000 1.064 91 Y CB 0.789 39.418 38.460 0.282 0.000 1.207 91 Y HN 0.174 nan 8.280 nan 0.000 0.452 92 Y N 0.758 121.118 120.300 0.100 0.000 2.729 92 Y HA -0.574 3.976 4.550 -0.000 0.000 0.483 92 Y C 1.274 177.061 175.900 -0.188 0.000 1.111 92 Y CA 2.347 60.386 58.100 -0.102 0.000 2.927 92 Y CB -1.576 36.774 38.460 -0.184 0.000 0.984 92 Y HN 0.634 nan 8.280 nan 0.000 0.571 93 Y N 0.695 120.922 120.300 -0.123 0.000 2.315 93 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 93 Y C -0.763 174.966 175.900 -0.284 0.000 1.154 93 Y CA 1.608 59.569 58.100 -0.231 0.000 1.229 93 Y CB -1.423 36.899 38.460 -0.230 0.000 0.980 93 Y HN 0.304 nan 8.280 nan 0.000 0.540 94 P HA -0.002 nan 4.420 nan 0.000 0.245 94 P C 0.709 177.907 177.300 -0.169 0.000 1.212 94 P CA 1.099 64.088 63.100 -0.185 0.000 0.774 94 P CB 0.048 31.671 31.700 -0.130 0.000 0.999 95 L N -1.008 120.078 121.223 -0.227 0.000 2.693 95 L HA 0.110 4.450 4.340 -0.000 0.000 0.235 95 L C 1.914 178.640 176.870 -0.240 0.000 1.127 95 L CA 0.131 54.851 54.840 -0.201 0.000 0.914 95 L CB -0.163 41.740 42.059 -0.261 0.000 1.193 95 L HN -0.114 nan 8.230 nan 0.000 0.502 96 Q N 0.166 119.787 119.800 -0.299 0.000 2.224 96 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 96 Q C 1.569 177.476 176.000 -0.156 0.000 0.970 96 Q CA 1.000 56.646 55.803 -0.262 0.000 0.865 96 Q CB -0.199 28.415 28.738 -0.207 0.000 0.922 96 Q HN 0.503 nan 8.270 nan 0.000 0.445 97 N N 1.015 119.630 118.700 -0.141 0.000 2.084 97 N HA -0.122 4.617 4.740 -0.000 0.000 0.190 97 N C 1.703 177.173 175.510 -0.065 0.000 1.030 97 N CA 1.511 54.498 53.050 -0.105 0.000 0.849 97 N CB -0.296 38.137 38.487 -0.089 0.000 1.012 97 N HN 0.259 nan 8.380 nan 0.000 0.423 98 A N 1.090 123.887 122.820 -0.038 0.000 1.902 98 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 98 A C 2.622 180.115 177.584 -0.152 0.000 1.181 98 A CA 1.461 53.478 52.037 -0.034 0.000 0.623 98 A CB -0.837 18.216 19.000 0.089 0.000 0.818 98 A HN 0.163 nan 8.150 nan 0.000 0.443 99 I N -0.253 120.264 120.570 -0.088 0.000 2.361 99 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 99 I C 2.409 178.406 176.117 -0.200 0.000 1.133 99 I CA 1.272 62.458 61.300 -0.190 0.000 1.413 99 I CB -1.392 36.459 38.000 -0.248 0.000 1.073 99 I HN 0.472 nan 8.210 nan 0.000 0.424 100 I N 0.039 120.582 120.570 -0.045 0.000 2.193 100 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 100 I C 2.724 178.854 176.117 0.023 0.000 1.084 100 I CA 1.811 63.162 61.300 0.085 0.000 1.365 100 I CB -0.540 37.490 38.000 0.050 0.000 1.064 100 I HN 0.302 nan 8.210 nan 0.000 0.410 101 E N 0.734 120.902 120.200 -0.053 0.000 2.160 101 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 101 E C 2.116 178.593 176.600 -0.205 0.000 0.991 101 E CA 1.319 57.675 56.400 -0.074 0.000 0.810 101 E CB -0.092 29.593 29.700 -0.025 0.000 0.742 101 E HN 0.453 nan 8.360 nan 0.000 0.466 102 F N -0.263 119.330 119.950 -0.595 0.000 2.146 102 F HA -0.190 4.336 4.527 -0.000 0.000 0.298 102 F C 1.556 177.102 175.800 -0.423 0.000 1.096 102 F CA 1.215 58.667 58.000 -0.913 0.000 1.275 102 F CB -0.197 38.047 39.000 -1.261 0.000 1.008 102 F HN 0.042 nan 8.300 nan 0.000 0.480 103 Y N 0.952 121.207 120.300 -0.075 0.000 2.293 103 Y HA -0.179 4.370 4.550 -0.000 0.000 0.291 103 Y C 2.893 178.706 175.900 -0.145 0.000 1.137 103 Y CA 1.614 59.668 58.100 -0.077 0.000 1.202 103 Y CB -1.394 37.079 38.460 0.021 0.000 0.990 103 Y HN 0.233 nan 8.280 nan 0.000 0.537 104 T N -2.895 111.662 114.554 0.004 0.000 2.770 104 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 104 T C 2.053 176.663 174.700 -0.150 0.000 1.039 104 T CA 1.405 63.475 62.100 -0.051 0.000 1.142 104 T CB -0.850 67.996 68.868 -0.037 0.000 0.868 104 T HN 0.337 nan 8.240 nan 0.000 0.435 105 E N 0.501 120.566 120.200 -0.225 0.000 2.333 105 E HA 0.128 4.478 4.350 -0.000 0.000 0.198 105 E C 0.493 176.675 176.600 -0.696 0.000 1.007 105 E CA 0.699 56.875 56.400 -0.373 0.000 0.845 105 E CB -0.725 28.819 29.700 -0.261 0.000 0.766 105 E HN 0.884 nan 8.360 nan 0.000 0.507 114 E N -0.784 119.454 120.200 0.063 0.000 3.622 114 E HA 0.439 4.789 4.350 -0.000 0.000 0.134 114 E C 1.564 178.191 176.600 0.045 0.000 1.764 114 E CA 0.184 56.614 56.400 0.051 0.000 1.042 114 E CB -0.474 29.259 29.700 0.054 0.000 1.968 114 E HN 0.508 nan 8.360 nan 0.000 0.821 115 K N 0.512 120.937 120.400 0.041 0.000 2.365 115 K HA 0.152 4.472 4.320 -0.000 0.000 0.199 115 K C 1.799 178.418 176.600 0.032 0.000 1.045 115 K CA 1.638 57.942 56.287 0.028 0.000 0.962 115 K CB -0.720 31.789 32.500 0.016 0.000 0.759 115 K HN 0.326 nan 8.250 nan 0.000 0.469 116 M N 1.406 121.041 119.600 0.058 0.000 2.159 116 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 116 M C 2.438 178.783 176.300 0.075 0.000 1.063 116 M CA 2.215 57.565 55.300 0.083 0.000 1.110 116 M CB -0.595 32.097 32.600 0.154 0.000 1.374 116 M HN 0.628 nan 8.290 nan 0.000 0.411 117 N N 0.015 118.753 118.700 0.063 0.000 2.120 117 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 117 N C 1.921 177.459 175.510 0.046 0.000 1.024 117 N CA 2.363 55.444 53.050 0.053 0.000 0.852 117 N CB -1.137 37.375 38.487 0.043 0.000 1.003 117 N HN 0.581 nan 8.380 nan 0.000 0.424 118 K N 0.436 120.858 120.400 0.037 0.000 2.211 118 K HA 0.268 4.588 4.320 -0.000 0.000 0.203 118 K C 2.163 178.783 176.600 0.035 0.000 1.050 118 K CA 1.192 57.496 56.287 0.029 0.000 0.945 118 K CB -0.793 31.718 32.500 0.019 0.000 0.732 118 K HN 0.607 nan 8.250 nan 0.000 0.451 119 L N 0.080 121.325 121.223 0.037 0.000 2.034 119 L HA -0.031 4.309 4.340 -0.000 0.000 0.203 119 L C 3.091 180.013 176.870 0.088 0.000 1.074 119 L CA 1.996 56.859 54.840 0.039 0.000 0.748 119 L CB -0.428 41.639 42.059 0.014 0.000 0.905 119 L HN 0.483 nan 8.230 nan 0.000 0.439 120 E N 0.261 120.519 120.200 0.095 0.000 2.171 120 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 120 E C 1.730 178.450 176.600 0.199 0.000 0.997 120 E CA 1.895 58.384 56.400 0.148 0.000 0.810 120 E CB -1.031 28.731 29.700 0.104 0.000 0.738 120 E HN 0.669 nan 8.360 nan 0.000 0.467 121 N N -0.376 118.395 118.700 0.119 0.000 2.207 121 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 121 N C 1.842 177.405 175.510 0.088 0.000 1.020 121 N CA 1.371 54.473 53.050 0.086 0.000 0.858 121 N CB -0.170 38.338 38.487 0.037 0.000 0.991 121 N HN 0.524 nan 8.380 nan 0.000 0.427 122 K N 0.331 120.780 120.400 0.083 0.000 2.147 122 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 122 K C 2.010 178.672 176.600 0.103 0.000 1.049 122 K CA 0.831 57.159 56.287 0.069 0.000 0.936 122 K CB -0.122 32.402 32.500 0.040 0.000 0.722 122 K HN 0.156 nan 8.250 nan 0.000 0.446 123 Y N 1.656 121.954 120.300 -0.003 0.000 2.200 123 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 123 Y C 1.681 177.664 175.900 0.138 0.000 1.137 123 Y CA 1.781 59.883 58.100 0.002 0.000 1.163 123 Y CB -0.057 38.387 38.460 -0.028 0.000 0.988 123 Y HN 0.156 nan 8.280 nan 0.000 0.518 124 I N -2.585 118.041 120.570 0.093 0.000 3.728 124 I HA 0.118 4.288 4.170 -0.000 0.000 0.307 124 I C 1.605 177.809 176.117 0.144 0.000 1.276 124 I CA 1.014 62.365 61.300 0.085 0.000 1.285 124 I CB -0.331 37.758 38.000 0.149 0.000 1.038 124 I HN 0.033 nan 8.210 nan 0.000 0.445 125 D N 2.228 122.684 120.400 0.092 0.000 2.117 125 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 125 D C 2.329 178.674 176.300 0.076 0.000 0.987 125 D CA 1.726 55.785 54.000 0.099 0.000 0.829 125 D CB 0.160 40.998 40.800 0.064 0.000 0.961 125 D HN 0.438 nan 8.370 nan 0.000 0.460 126 A N -0.714 122.064 122.820 -0.071 0.000 1.940 126 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 126 A C 1.940 179.259 177.584 -0.442 0.000 1.176 126 A CA 1.418 53.270 52.037 -0.309 0.000 0.631 126 A CB -1.134 17.397 19.000 -0.781 0.000 0.814 126 A HN 0.453 nan 8.150 nan 0.000 0.446 127 Y N -1.789 118.343 120.300 -0.280 0.000 2.337 127 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 127 Y C 2.404 178.325 175.900 0.035 0.000 1.123 127 Y CA 1.361 59.338 58.100 -0.205 0.000 1.201 127 Y CB -0.580 37.884 38.460 0.006 0.000 1.011 127 Y HN 0.572 nan 8.280 nan 0.000 0.545 128 H N -0.208 118.989 119.070 0.212 0.000 2.293 128 H HA -0.160 4.395 4.556 -0.000 0.000 0.300 128 H C 2.135 177.567 175.328 0.172 0.000 1.082 128 H CA 2.231 58.416 56.048 0.228 0.000 1.308 128 H CB -0.347 29.510 29.762 0.158 0.000 1.375 128 H HN 0.054 nan 8.280 nan 0.000 0.495 129 V N 0.663 120.674 119.914 0.161 0.000 2.255 129 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 129 V C 2.624 178.748 176.094 0.051 0.000 1.051 129 V CA 2.170 64.524 62.300 0.090 0.000 1.018 129 V CB -0.699 31.178 31.823 0.089 0.000 0.641 129 V HN 0.439 nan 8.190 nan 0.000 0.445 130 I N -0.824 119.742 120.570 -0.007 0.000 2.151 130 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 130 I C 2.337 178.530 176.117 0.126 0.000 1.080 130 I CA 1.961 63.248 61.300 -0.023 0.000 1.339 130 I CB -0.395 37.477 38.000 -0.213 0.000 1.039 130 I HN 0.231 nan 8.210 nan 0.000 0.409 131 F N 0.639 120.763 119.950 0.290 0.000 2.293 131 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 131 F C 2.452 178.415 175.800 0.271 0.000 1.089 131 F CA 1.035 59.269 58.000 0.390 0.000 1.377 131 F CB -0.653 38.428 39.000 0.136 0.000 1.051 131 F HN -0.068 nan 8.300 nan 0.000 0.511 132 K N 0.868 121.383 120.400 0.192 0.000 1.991 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 132 K C 2.420 179.057 176.600 0.061 0.000 1.045 132 K CA 1.748 58.068 56.287 0.056 0.000 0.937 132 K CB -0.342 32.113 32.500 -0.075 0.000 0.720 132 K HN 0.178 nan 8.250 nan 0.000 0.438 133 E N 0.190 120.416 120.200 0.044 0.000 2.267 133 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 133 E C 1.865 178.422 176.600 -0.072 0.000 0.998 133 E CA 1.439 57.836 56.400 -0.005 0.000 0.830 133 E CB -1.226 28.474 29.700 -0.000 0.000 0.751 133 E HN 0.651 nan 8.360 nan 0.000 0.491 134 G N 0.371 109.141 108.800 -0.050 0.000 2.422 134 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.218 134 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.218 134 G C 1.709 176.290 174.900 -0.532 0.000 1.140 134 G CA 0.857 45.693 45.100 -0.439 0.000 0.775 134 G HN 0.461 nan 8.290 nan 0.000 0.545 135 N N 0.458 119.084 118.700 -0.122 0.000 2.207 135 N HA -0.030 4.710 4.740 -0.000 0.000 0.182 135 N C 2.617 178.074 175.510 -0.088 0.000 1.020 135 N CA 1.342 54.352 53.050 -0.067 0.000 0.858 135 N CB -0.774 37.760 38.487 0.078 0.000 0.991 135 N HN 0.289 nan 8.380 nan 0.000 0.427 136 L N 0.977 122.160 121.223 -0.067 0.000 2.012 136 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 136 L C 2.315 179.128 176.870 -0.095 0.000 1.073 136 L CA 2.772 57.575 54.840 -0.061 0.000 0.748 136 L CB -2.408 39.628 42.059 -0.039 0.000 0.891 136 L HN 0.554 nan 8.230 nan 0.000 0.431 137 N N -0.620 117.993 118.700 -0.145 0.000 2.550 137 N HA 0.309 5.049 4.740 -0.000 0.000 0.186 137 N C 2.177 177.567 175.510 -0.200 0.000 1.110 137 N CA 1.351 54.301 53.050 -0.167 0.000 0.912 137 N CB -0.448 37.921 38.487 -0.196 0.000 0.968 137 N HN 2.109 nan 8.380 nan 0.000 0.448 138 G N -0.272 108.393 108.800 -0.225 0.000 2.179 138 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 138 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 138 G C 0.629 175.381 174.900 -0.247 0.000 1.010 138 G CA 0.591 45.576 45.100 -0.191 0.000 0.736 138 G HN 0.716 nan 8.290 nan 0.000 0.513 139 E N -1.826 118.086 120.200 -0.480 0.000 2.285 139 E HA 0.166 4.516 4.350 -0.000 0.000 0.194 139 E C 1.033 177.497 176.600 -0.228 0.000 0.997 139 E CA 1.174 57.286 56.400 -0.481 0.000 0.845 139 E CB 0.095 29.290 29.700 -0.841 0.000 0.782 139 E HN 0.904 nan 8.360 nan 0.000 0.491 140 W N -1.661 119.650 121.300 0.019 0.000 2.826 140 W HA 0.614 5.274 4.660 -0.000 0.000 0.410 140 W C -0.997 175.517 176.519 -0.008 0.000 1.128 140 W CA -0.660 56.685 57.345 0.001 0.000 1.176 140 W CB 0.342 29.802 29.460 -0.000 0.000 1.475 140 W HN -0.303 nan 8.180 nan 0.000 0.588 141 S N 0.465 116.363 115.700 0.330 0.000 2.112 141 S HA 0.639 5.109 4.470 -0.000 0.000 0.151 141 S C -0.529 174.148 174.600 0.128 0.000 1.723 141 S CA -0.106 58.207 58.200 0.188 0.000 1.263 141 S CB -0.764 62.487 63.200 0.086 0.000 1.194 141 S HN 1.514 nan 8.310 nan 0.000 0.419 142 I N 1.503 122.174 120.570 0.169 0.000 2.371 142 I HA 0.571 4.740 4.170 -0.000 0.000 0.290 142 I C 0.750 176.874 176.117 0.012 0.000 1.028 142 I CA -0.411 60.880 61.300 -0.015 0.000 1.345 142 I CB 0.161 38.047 38.000 -0.190 0.000 1.407 142 I HN 0.743 nan 8.210 nan 0.000 0.501 143 N N 2.161 120.847 118.700 -0.023 0.000 2.454 143 N HA 0.076 4.816 4.740 -0.000 0.000 0.177 143 N C 0.253 175.761 175.510 -0.004 0.000 1.049 143 N CA 0.639 53.687 53.050 -0.002 0.000 0.887 143 N CB 0.360 38.844 38.487 -0.005 0.000 1.095 143 N HN 0.660 nan 8.380 nan 0.000 0.446 144 D N 0.300 120.682 120.400 -0.030 0.000 2.493 144 D HA 0.200 4.840 4.640 -0.000 0.000 0.235 144 D C 0.668 176.949 176.300 -0.031 0.000 1.117 144 D CA -0.472 53.519 54.000 -0.015 0.000 0.930 144 D CB 1.225 42.013 40.800 -0.021 0.000 1.010 144 D HN -0.056 nan 8.370 nan 0.000 0.514 145 V N 3.535 123.458 119.914 0.015 0.000 2.453 145 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 145 V C 2.191 178.360 176.094 0.126 0.000 1.048 145 V CA 1.030 63.344 62.300 0.024 0.000 1.049 145 V CB -0.382 31.457 31.823 0.026 0.000 0.672 145 V HN 0.539 nan 8.190 nan 0.000 0.457 146 N N 0.574 119.383 118.700 0.182 0.000 2.104 146 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 146 N C 1.906 177.473 175.510 0.096 0.000 1.024 146 N CA 1.746 54.900 53.050 0.174 0.000 0.853 146 N CB -0.412 38.148 38.487 0.121 0.000 1.008 146 N HN 0.498 nan 8.380 nan 0.000 0.424 147 A N 0.879 123.725 122.820 0.044 0.000 1.841 147 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 147 A C 2.501 180.088 177.584 0.004 0.000 1.199 147 A CA 1.807 53.852 52.037 0.014 0.000 0.621 147 A CB -1.054 17.935 19.000 -0.017 0.000 0.835 147 A HN 0.104 nan 8.150 nan 0.000 0.445 148 V N 0.090 119.963 119.914 -0.068 0.000 2.568 148 V HA -0.211 3.908 4.120 -0.000 0.000 0.253 148 V C 2.729 178.799 176.094 -0.039 0.000 1.072 148 V CA 2.230 64.448 62.300 -0.138 0.000 1.084 148 V CB -0.709 30.820 31.823 -0.491 0.000 0.676 148 V HN 0.560 nan 8.190 nan 0.000 0.469 149 S N -0.700 115.052 115.700 0.086 0.000 2.371 149 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 149 S C 2.006 176.633 174.600 0.044 0.000 1.029 149 S CA 1.161 59.509 58.200 0.246 0.000 0.978 149 S CB -0.152 63.283 63.200 0.391 0.000 0.833 149 S HN 0.586 nan 8.310 nan 0.000 0.466 150 K N 0.809 121.249 120.400 0.067 0.000 2.097 150 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 150 K C 1.942 178.555 176.600 0.022 0.000 1.050 150 K CA 1.010 57.333 56.287 0.060 0.000 0.938 150 K CB -0.269 32.278 32.500 0.079 0.000 0.718 150 K HN 0.320 nan 8.250 nan 0.000 0.442 151 I N 0.965 121.551 120.570 0.027 0.000 2.113 151 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 151 I C 2.556 178.645 176.117 -0.047 0.000 1.070 151 I CA 1.213 62.544 61.300 0.052 0.000 1.332 151 I CB -0.478 37.617 38.000 0.158 0.000 1.044 151 I HN 0.149 nan 8.210 nan 0.000 0.402 152 A N 0.871 123.590 122.820 -0.168 0.000 1.873 152 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 152 A C 2.541 179.768 177.584 -0.594 0.000 1.193 152 A CA 2.355 54.095 52.037 -0.494 0.000 0.629 152 A CB -1.103 17.671 19.000 -0.376 0.000 0.826 152 A HN 0.478 nan 8.150 nan 0.000 0.447 153 A N 0.082 122.429 122.820 -0.788 0.000 1.873 153 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 153 A C 1.988 179.525 177.584 -0.079 0.000 1.193 153 A CA 2.066 53.738 52.037 -0.608 0.000 0.629 153 A CB -0.750 17.957 19.000 -0.487 0.000 0.826 153 A HN 0.576 nan 8.150 nan 0.000 0.447 154 N N 0.149 118.873 118.700 0.039 0.000 2.142 154 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 154 N C 1.944 177.466 175.510 0.020 0.000 1.023 154 N CA 1.510 54.643 53.050 0.138 0.000 0.852 154 N CB -0.690 37.864 38.487 0.112 0.000 0.998 154 N HN 0.474 nan 8.380 nan 0.000 0.424 155 A N 1.062 123.834 122.820 -0.080 0.000 1.873 155 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 155 A C 2.547 179.924 177.584 -0.344 0.000 1.193 155 A CA 1.714 53.631 52.037 -0.200 0.000 0.629 155 A CB -1.025 17.875 19.000 -0.167 0.000 0.826 155 A HN 0.100 nan 8.150 nan 0.000 0.447 156 V N 1.054 120.764 119.914 -0.340 0.000 2.287 156 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 156 V C 2.529 178.582 176.094 -0.067 0.000 1.053 156 V CA 2.357 64.486 62.300 -0.284 0.000 1.027 156 V CB -1.059 30.713 31.823 -0.085 0.000 0.646 156 V HN 0.715 nan 8.190 nan 0.000 0.447 157 N N 0.740 119.524 118.700 0.140 0.000 2.205 157 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 157 N C 1.827 177.464 175.510 0.211 0.000 1.015 157 N CA 1.695 54.932 53.050 0.312 0.000 0.862 157 N CB -0.530 38.215 38.487 0.431 0.000 0.986 157 N HN 0.472 nan 8.380 nan 0.000 0.429 158 G N 0.998 109.864 108.800 0.111 0.000 2.433 158 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 158 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 158 G C 1.720 176.689 174.900 0.115 0.000 1.186 158 G CA 0.761 45.931 45.100 0.117 0.000 0.779 158 G HN 0.374 nan 8.290 nan 0.000 0.543 159 I N 0.532 121.055 120.570 -0.078 0.000 2.264 159 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 159 I C 2.729 178.829 176.117 -0.029 0.000 1.111 159 I CA 0.527 61.767 61.300 -0.099 0.000 1.382 159 I CB -0.196 37.647 38.000 -0.261 0.000 1.060 159 I HN 0.046 nan 8.210 nan 0.000 0.418 160 V N 0.204 120.098 119.914 -0.034 0.000 2.323 160 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 160 V C 2.394 178.510 176.094 0.036 0.000 1.041 160 V CA 2.393 64.664 62.300 -0.049 0.000 1.025 160 V CB -0.803 30.934 31.823 -0.143 0.000 0.656 160 V HN 0.440 nan 8.190 nan 0.000 0.451 161 T N -0.487 114.129 114.554 0.103 0.000 2.894 161 T HA 0.039 4.389 4.350 -0.000 0.000 0.258 161 T C 1.289 175.956 174.700 -0.056 0.000 1.043 161 T CA 1.024 63.135 62.100 0.018 0.000 1.141 161 T CB -0.279 68.592 68.868 0.005 0.000 0.873 161 T HN 0.361 nan 8.240 nan 0.000 0.449 162 F N 2.283 122.239 119.950 0.010 0.000 2.693 162 F HA 0.177 4.704 4.527 -0.000 0.000 0.303 162 F C 1.732 177.536 175.800 0.007 0.000 1.143 162 F CA 0.041 58.047 58.000 0.009 0.000 1.389 162 F CB -0.178 38.819 39.000 -0.004 0.000 1.060 162 F HN 0.198 nan 8.300 nan 0.000 0.535 163 T N -5.373 109.258 114.554 0.128 0.000 3.192 163 T HA 0.022 4.371 4.350 -0.000 0.000 0.295 163 T C 0.480 175.209 174.700 0.049 0.000 0.947 163 T CA -0.170 61.973 62.100 0.072 0.000 0.916 163 T CB -0.645 68.252 68.868 0.048 0.000 1.169 163 T HN 0.274 nan 8.240 nan 0.000 0.540 164 H N 1.570 120.619 119.070 -0.036 0.000 3.432 164 H HA 0.463 5.019 4.556 -0.000 0.000 0.252 164 H C 0.856 176.159 175.328 -0.042 0.000 1.397 164 H CA 1.477 57.496 56.048 -0.048 0.000 1.549 164 H CB -0.235 29.489 29.762 -0.064 0.000 1.699 164 H HN 0.758 nan 8.280 nan 0.000 0.523 165 E N 3.198 123.238 120.200 -0.266 0.000 1.686 165 E HA -0.083 4.267 4.350 -0.000 0.000 0.242 165 E C 0.365 176.878 176.600 -0.145 0.000 1.064 165 E CA 0.186 56.455 56.400 -0.219 0.000 1.555 165 E CB -0.252 29.384 29.700 -0.107 0.000 4.074 165 E HN 0.687 nan 8.360 nan 0.000 0.884 166 Q N 1.607 121.355 119.800 -0.087 0.000 2.368 166 Q HA 0.239 4.579 4.340 -0.000 0.000 0.237 166 Q C 0.204 176.171 176.000 -0.056 0.000 0.987 166 Q CA -0.190 55.580 55.803 -0.055 0.000 0.896 166 Q CB 0.570 29.293 28.738 -0.026 0.000 1.241 166 Q HN 0.420 nan 8.270 nan 0.000 0.485 167 N N 0.957 119.634 118.700 -0.039 0.000 2.036 167 N HA -0.194 4.546 4.740 -0.000 0.000 0.288 167 N C 0.513 176.007 175.510 -0.026 0.000 1.293 167 N CA 0.127 53.159 53.050 -0.030 0.000 0.808 167 N CB 0.351 38.828 38.487 -0.017 0.000 1.040 167 N HN 0.732 nan 8.380 nan 0.000 0.489 168 I N 4.275 124.829 120.570 -0.028 0.000 2.454 168 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 168 I C 1.732 177.843 176.117 -0.011 0.000 1.156 168 I CA 1.067 62.354 61.300 -0.022 0.000 1.433 168 I CB -0.147 37.840 38.000 -0.022 0.000 1.082 168 I HN 0.574 nan 8.210 nan 0.000 0.432 169 N N -0.145 118.552 118.700 -0.004 0.000 2.333 169 N HA -0.147 4.593 4.740 -0.000 0.000 0.178 169 N C 1.772 177.289 175.510 0.012 0.000 1.018 169 N CA 0.774 53.828 53.050 0.006 0.000 0.882 169 N CB -0.220 38.272 38.487 0.008 0.000 0.984 169 N HN 0.506 nan 8.380 nan 0.000 0.434 170 E N 1.893 122.097 120.200 0.008 0.000 2.058 170 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 170 E C 1.743 178.350 176.600 0.013 0.000 0.997 170 E CA 0.980 57.388 56.400 0.012 0.000 0.801 170 E CB 0.190 29.895 29.700 0.007 0.000 0.746 170 E HN 0.202 nan 8.360 nan 0.000 0.450 171 R N 0.267 120.767 120.500 0.001 0.000 2.097 171 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 171 R C 2.570 178.869 176.300 -0.003 0.000 1.135 171 R CA 1.587 57.683 56.100 -0.006 0.000 0.934 171 R CB -0.978 29.311 30.300 -0.018 0.000 0.846 171 R HN 0.366 nan 8.270 nan 0.000 0.431 172 I N 1.563 122.133 120.570 0.001 0.000 2.264 172 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 172 I C 3.085 179.228 176.117 0.042 0.000 1.111 172 I CA 2.194 63.503 61.300 0.014 0.000 1.382 172 I CB -0.532 37.479 38.000 0.019 0.000 1.060 172 I HN 0.298 nan 8.210 nan 0.000 0.418 173 K N 1.035 121.461 120.400 0.044 0.000 2.025 173 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 173 K C 1.870 178.513 176.600 0.072 0.000 1.049 173 K CA 1.427 57.751 56.287 0.061 0.000 0.933 173 K CB -1.280 31.250 32.500 0.050 0.000 0.714 173 K HN 0.310 nan 8.250 nan 0.000 0.438 174 L N -0.724 120.532 121.223 0.056 0.000 2.017 174 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 174 L C 2.957 179.883 176.870 0.094 0.000 1.073 174 L CA 1.780 56.660 54.840 0.066 0.000 0.745 174 L CB -0.348 41.734 42.059 0.039 0.000 0.894 174 L HN 0.459 nan 8.230 nan 0.000 0.432 175 M N 0.150 119.786 119.600 0.059 0.000 2.149 175 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 175 M C 1.907 178.285 176.300 0.130 0.000 1.064 175 M CA 1.768 57.107 55.300 0.066 0.000 1.102 175 M CB -0.433 32.158 32.600 -0.015 0.000 1.369 175 M HN 0.172 nan 8.290 nan 0.000 0.408 176 N N -0.163 118.604 118.700 0.111 0.000 2.216 176 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 176 N C 1.665 177.250 175.510 0.126 0.000 1.017 176 N CA 1.110 54.240 53.050 0.133 0.000 0.861 176 N CB -0.417 38.206 38.487 0.225 0.000 0.986 176 N HN 0.292 nan 8.380 nan 0.000 0.428 177 K N 0.886 121.370 120.400 0.141 0.000 2.147 177 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 177 K C 1.780 178.458 176.600 0.130 0.000 1.049 177 K CA 0.619 56.984 56.287 0.130 0.000 0.936 177 K CB -0.482 32.089 32.500 0.117 0.000 0.722 177 K HN 0.109 nan 8.250 nan 0.000 0.446 178 F N 0.548 120.511 119.950 0.022 0.000 2.039 178 F HA -0.142 4.385 4.527 -0.000 0.000 0.294 178 F C 2.002 177.835 175.800 0.055 0.000 1.130 178 F CA 1.977 59.998 58.000 0.036 0.000 1.189 178 F CB -0.862 38.138 39.000 -0.001 0.000 0.983 178 F HN -0.010 nan 8.300 nan 0.000 0.471 179 S N 0.291 115.904 115.700 -0.144 0.000 2.392 179 S HA -0.357 4.113 4.470 -0.000 0.000 0.232 179 S C 2.004 176.426 174.600 -0.296 0.000 1.041 179 S CA 1.687 59.721 58.200 -0.276 0.000 1.026 179 S CB -0.693 62.131 63.200 -0.627 0.000 0.845 179 S HN 0.624 nan 8.310 nan 0.000 0.465 180 Q N 0.565 120.223 119.800 -0.236 0.000 2.020 180 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 180 Q C 2.156 178.155 176.000 -0.002 0.000 0.982 180 Q CA 1.501 57.326 55.803 0.037 0.000 0.838 180 Q CB -0.247 28.593 28.738 0.171 0.000 0.899 180 Q HN 0.542 nan 8.270 nan 0.000 0.423 181 I N 0.152 120.688 120.570 -0.055 0.000 2.208 181 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 181 I C 2.174 178.210 176.117 -0.135 0.000 1.097 181 I CA 1.096 62.354 61.300 -0.070 0.000 1.363 181 I CB -0.285 37.690 38.000 -0.041 0.000 1.051 181 I HN 0.252 nan 8.210 nan 0.000 0.413 182 F N 1.213 120.916 119.950 -0.413 0.000 2.084 182 F HA -0.172 4.355 4.527 -0.000 0.000 0.296 182 F C 2.281 177.875 175.800 -0.343 0.000 1.111 182 F CA 1.630 59.373 58.000 -0.429 0.000 1.224 182 F CB -0.177 38.451 39.000 -0.620 0.000 0.991 182 F HN -0.155 nan 8.300 nan 0.000 0.471 183 L N 0.086 121.240 121.223 -0.115 0.000 1.994 183 L HA -0.285 4.055 4.340 -0.000 0.000 0.208 183 L C 2.317 179.103 176.870 -0.139 0.000 1.071 183 L CA 1.748 56.469 54.840 -0.199 0.000 0.745 183 L CB -1.040 41.006 42.059 -0.021 0.000 0.892 183 L HN 0.238 nan 8.230 nan 0.000 0.431 184 N N 0.698 119.368 118.700 -0.051 0.000 2.091 184 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 184 N C 1.760 177.200 175.510 -0.116 0.000 1.021 184 N CA 1.922 54.951 53.050 -0.035 0.000 0.862 184 N CB -0.469 38.014 38.487 -0.006 0.000 1.018 184 N HN 0.295 nan 8.380 nan 0.000 0.429 185 G N 0.556 109.227 108.800 -0.215 0.000 2.440 185 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 185 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 185 G C 1.696 176.401 174.900 -0.325 0.000 1.154 185 G CA 0.951 45.877 45.100 -0.290 0.000 0.767 185 G HN 0.368 nan 8.290 nan 0.000 0.552 186 L N 0.872 121.840 121.223 -0.425 0.000 1.994 186 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 186 L C 2.148 178.904 176.870 -0.190 0.000 1.071 186 L CA 0.491 55.088 54.840 -0.406 0.000 0.745 186 L CB -0.801 40.893 42.059 -0.609 0.000 0.892 186 L HN 0.115 nan 8.230 nan 0.000 0.431 187 S N 0.000 115.648 115.700 -0.087 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.223 58.200 0.039 0.000 1.107 187 S CB 0.000 63.264 63.200 0.107 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517