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 2ohd_1_B DATA FIRST_RESID 4 DATA SEQUENCE AKIVDISSKD IVLREAVVEG YIKLRKETIE KIKNKEVEKG DVITVAKTAG DATA SEQUENCE ILAAKKTPEL IPMCHPIPLE FVDVEIKIEE EGLRVISTVK AHYKTGVEME DATA SEQUENCE ALTATSVALL TIWDMVKKYE KDENGQYPYT EIKSIRVIN 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.576 177.584 -0.013 0.000 1.274 4 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 4 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 5 K N 2.923 123.312 120.400 -0.017 0.000 2.610 5 K HA 0.386 4.684 4.320 -0.036 0.000 0.267 5 K C -1.911 174.667 176.600 -0.037 0.000 0.943 5 K CA -0.679 55.595 56.287 -0.022 0.000 0.862 5 K CB 1.244 33.740 32.500 -0.007 0.000 1.376 5 K HN 0.651 nan 8.250 nan 0.000 0.412 6 I N 5.041 125.569 120.570 -0.070 0.000 2.281 6 I HA 0.083 4.232 4.170 -0.036 0.000 0.293 6 I C 0.768 176.861 176.117 -0.041 0.000 1.085 6 I CA -0.939 60.269 61.300 -0.154 0.000 1.257 6 I CB 1.071 38.891 38.000 -0.301 0.000 1.430 6 I HN 0.360 nan 8.210 nan 0.000 0.489 7 V N 2.690 122.641 119.914 0.062 0.000 2.814 7 V HA -0.011 4.087 4.120 -0.036 0.000 0.307 7 V C 0.460 176.682 176.094 0.213 0.000 1.089 7 V CA -0.407 61.969 62.300 0.127 0.000 1.212 7 V CB 0.504 32.400 31.823 0.121 0.000 0.912 7 V HN 0.609 nan 8.190 nan 0.000 0.497 8 D N 3.558 124.031 120.400 0.122 0.000 2.417 8 D HA 0.185 4.803 4.640 -0.036 0.000 0.250 8 D C 0.710 177.039 176.300 0.050 0.000 1.166 8 D CA 0.138 54.200 54.000 0.103 0.000 0.881 8 D CB 0.857 41.688 40.800 0.052 0.000 1.164 8 D HN 0.769 nan 8.370 nan 0.000 0.467 9 I N 0.581 121.151 120.570 0.001 0.000 4.050 9 I HA 0.111 4.259 4.170 -0.036 0.000 0.327 9 I C 1.401 177.445 176.117 -0.122 0.000 1.473 9 I CA -0.388 60.844 61.300 -0.113 0.000 1.124 9 I CB 0.187 38.010 38.000 -0.296 0.000 1.129 9 I HN 0.189 nan 8.210 nan 0.000 0.428 10 S N 1.778 117.438 115.700 -0.066 0.000 2.400 10 S HA -0.195 4.254 4.470 -0.036 0.000 0.232 10 S C 1.861 176.419 174.600 -0.069 0.000 1.025 10 S CA 1.605 59.765 58.200 -0.066 0.000 0.993 10 S CB -0.841 62.343 63.200 -0.026 0.000 0.808 10 S HN 0.708 nan 8.310 nan 0.000 0.478 11 S N 0.673 116.340 115.700 -0.055 0.000 2.634 11 S HA 0.310 4.758 4.470 -0.036 0.000 0.221 11 S C 0.295 174.861 174.600 -0.057 0.000 0.952 11 S CA -0.764 57.408 58.200 -0.047 0.000 0.930 11 S CB -0.245 62.937 63.200 -0.029 0.000 0.780 11 S HN 0.469 nan 8.310 nan 0.000 0.498 12 K N 1.445 121.795 120.400 -0.083 0.000 2.090 12 K HA 0.336 4.634 4.320 -0.036 0.000 0.250 12 K C -0.853 175.692 176.600 -0.091 0.000 1.004 12 K CA -0.780 55.456 56.287 -0.085 0.000 0.919 12 K CB 0.322 32.758 32.500 -0.107 0.000 1.045 12 K HN 0.168 nan 8.250 nan 0.000 0.471 13 D N 1.337 121.696 120.400 -0.068 0.000 2.302 13 D HA 0.186 4.804 4.640 -0.036 0.000 0.248 13 D C 0.119 176.381 176.300 -0.064 0.000 1.094 13 D CA -0.105 53.862 54.000 -0.055 0.000 0.897 13 D CB 0.856 41.638 40.800 -0.029 0.000 1.200 13 D HN 0.260 nan 8.370 nan 0.000 0.429 14 I N 1.761 122.302 120.570 -0.049 0.000 2.371 14 I HA 0.248 4.396 4.170 -0.036 0.000 0.290 14 I C 0.290 176.434 176.117 0.044 0.000 1.028 14 I CA -0.197 61.090 61.300 -0.020 0.000 1.345 14 I CB 1.182 39.177 38.000 -0.008 0.000 1.407 14 I HN -0.064 nan 8.210 nan 0.000 0.501 15 V N 7.506 127.471 119.914 0.084 0.000 3.242 15 V HA 0.299 4.397 4.120 -0.036 0.000 0.298 15 V C -1.112 175.038 176.094 0.092 0.000 1.352 15 V CA -0.930 61.439 62.300 0.115 0.000 1.052 15 V CB 2.542 34.392 31.823 0.045 0.000 1.101 15 V HN 0.503 nan 8.190 nan 0.000 0.446 16 L N 5.131 126.375 121.223 0.036 0.000 2.597 16 L HA 0.381 4.699 4.340 -0.036 0.000 0.271 16 L C -0.366 176.405 176.870 -0.166 0.000 1.157 16 L CA 0.466 55.119 54.840 -0.312 0.000 0.928 16 L CB 0.057 42.005 42.059 -0.185 0.000 1.216 16 L HN 0.657 nan 8.230 nan 0.000 0.481 17 R N 5.463 125.861 120.500 -0.170 0.000 2.393 17 R HA 0.540 4.858 4.340 -0.036 0.000 0.310 17 R C -0.661 175.606 176.300 -0.055 0.000 0.968 17 R CA -0.477 55.585 56.100 -0.063 0.000 0.867 17 R CB 1.670 31.967 30.300 -0.006 0.000 1.124 17 R HN 0.666 nan 8.270 nan 0.000 0.450 18 E N 0.702 120.888 120.200 -0.023 0.000 2.367 18 E HA 0.760 5.089 4.350 -0.036 0.000 0.273 18 E C -1.287 175.324 176.600 0.018 0.000 0.903 18 E CA -1.059 55.342 56.400 0.002 0.000 0.764 18 E CB 2.689 32.385 29.700 -0.006 0.000 1.252 18 E HN 0.620 nan 8.360 nan 0.000 0.446 19 A N 1.239 124.080 122.820 0.035 0.000 2.540 19 A HA 0.574 4.872 4.320 -0.036 0.000 0.297 19 A C -1.522 176.088 177.584 0.043 0.000 1.056 19 A CA -0.567 51.489 52.037 0.033 0.000 0.700 19 A CB 1.420 20.437 19.000 0.029 0.000 1.280 19 A HN 0.255 nan 8.150 nan 0.000 0.398 20 V N 2.250 122.187 119.914 0.037 0.000 2.483 20 V HA 0.603 4.701 4.120 -0.036 0.000 0.297 20 V C -0.462 175.653 176.094 0.034 0.000 1.027 20 V CA -0.591 61.734 62.300 0.041 0.000 0.855 20 V CB 1.527 33.375 31.823 0.042 0.000 0.995 20 V HN 0.742 nan 8.190 nan 0.000 0.424 21 V N 4.022 123.956 119.914 0.034 0.000 2.555 21 V HA 0.523 4.621 4.120 -0.036 0.000 0.302 21 V C -0.213 175.904 176.094 0.037 0.000 1.038 21 V CA -0.539 61.780 62.300 0.032 0.000 0.887 21 V CB 2.028 33.868 31.823 0.028 0.000 0.991 21 V HN 0.963 nan 8.190 nan 0.000 0.434 22 E N 2.253 122.478 120.200 0.041 0.000 2.212 22 E HA 0.746 5.074 4.350 -0.036 0.000 0.268 22 E C -0.430 176.209 176.600 0.066 0.000 0.902 22 E CA -0.461 55.970 56.400 0.052 0.000 0.779 22 E CB 2.144 31.872 29.700 0.047 0.000 1.172 22 E HN 0.865 nan 8.360 nan 0.000 0.409 23 G N 2.209 111.062 108.800 0.088 0.000 2.690 23 G HA2 0.465 4.404 3.960 -0.036 0.000 0.293 23 G HA3 0.465 4.404 3.960 -0.036 0.000 0.293 23 G C -2.246 172.762 174.900 0.181 0.000 1.399 23 G CA -0.504 44.664 45.100 0.112 0.000 0.890 23 G HN 0.447 nan 8.290 nan 0.000 0.485 24 Y N 0.231 120.546 120.300 0.025 0.000 2.504 24 Y HA 0.733 5.261 4.550 -0.037 0.000 0.344 24 Y C -1.331 174.580 175.900 0.018 0.000 1.023 24 Y CA -1.161 56.950 58.100 0.017 0.000 1.020 24 Y CB 2.178 40.645 38.460 0.012 0.000 1.282 24 Y HN 0.613 nan 8.280 nan 0.000 0.454 25 I N 6.056 126.256 120.570 -0.616 0.000 2.478 25 I HA 0.399 4.547 4.170 -0.036 0.000 0.287 25 I C -1.515 174.207 176.117 -0.658 0.000 1.042 25 I CA -0.900 60.143 61.300 -0.429 0.000 1.067 25 I CB 1.101 38.950 38.000 -0.251 0.000 1.233 25 I HN 0.660 nan 8.210 nan 0.000 0.431 26 K N 7.453 127.662 120.400 -0.318 0.000 2.322 26 K HA 0.586 4.885 4.320 -0.036 0.000 0.283 26 K C -1.660 174.817 176.600 -0.205 0.000 1.042 26 K CA 0.160 56.354 56.287 -0.155 0.000 0.958 26 K CB 0.626 33.163 32.500 0.062 0.000 0.984 26 K HN 0.623 nan 8.250 nan 0.000 0.473 27 L N 3.585 124.708 121.223 -0.166 0.000 2.327 27 L HA 0.559 4.877 4.340 -0.036 0.000 0.258 27 L C 0.015 176.823 176.870 -0.103 0.000 1.024 27 L CA -1.383 53.365 54.840 -0.154 0.000 0.825 27 L CB 2.093 44.050 42.059 -0.169 0.000 1.386 27 L HN 0.578 nan 8.230 nan 0.000 0.417 28 R N 0.487 120.917 120.500 -0.117 0.000 2.594 28 R HA 0.125 4.443 4.340 -0.036 0.000 0.272 28 R C 0.673 176.900 176.300 -0.123 0.000 1.074 28 R CA -0.312 55.690 56.100 -0.163 0.000 1.105 28 R CB 0.684 30.837 30.300 -0.246 0.000 1.008 28 R HN 0.476 nan 8.270 nan 0.000 0.472 29 K N 1.769 122.100 120.400 -0.114 0.000 2.152 29 K HA -0.215 4.083 4.320 -0.036 0.000 0.206 29 K C 1.306 177.849 176.600 -0.096 0.000 1.048 29 K CA 1.676 57.911 56.287 -0.087 0.000 0.933 29 K CB 0.095 32.552 32.500 -0.071 0.000 0.721 29 K HN 0.483 nan 8.250 nan 0.000 0.447 30 E N -0.339 119.795 120.200 -0.110 0.000 2.204 30 E HA -0.093 4.235 4.350 -0.036 0.000 0.194 30 E C 1.765 178.282 176.600 -0.138 0.000 0.989 30 E CA 1.202 57.536 56.400 -0.110 0.000 0.824 30 E CB -0.024 29.617 29.700 -0.099 0.000 0.756 30 E HN 0.182 nan 8.360 nan 0.000 0.477 31 T N 0.907 115.387 114.554 -0.123 0.000 2.851 31 T HA -0.028 4.301 4.350 -0.036 0.000 0.262 31 T C 1.698 176.314 174.700 -0.139 0.000 1.043 31 T CA 0.500 62.518 62.100 -0.136 0.000 1.140 31 T CB -0.016 68.817 68.868 -0.059 0.000 0.872 31 T HN 0.048 nan 8.240 nan 0.000 0.446 32 I N 1.576 122.081 120.570 -0.109 0.000 2.163 32 I HA -0.140 4.008 4.170 -0.036 0.000 0.243 32 I C 2.612 178.672 176.117 -0.095 0.000 1.085 32 I CA 1.509 62.754 61.300 -0.092 0.000 1.347 32 I CB -1.183 36.774 38.000 -0.072 0.000 1.044 32 I HN 0.232 nan 8.210 nan 0.000 0.408 33 E N 1.563 121.703 120.200 -0.101 0.000 2.070 33 E HA -0.225 4.103 4.350 -0.036 0.000 0.197 33 E C 2.158 178.686 176.600 -0.119 0.000 1.004 33 E CA 1.648 57.990 56.400 -0.097 0.000 0.805 33 E CB -0.138 29.506 29.700 -0.094 0.000 0.744 33 E HN 0.342 nan 8.360 nan 0.000 0.451 34 K N -0.348 119.944 120.400 -0.179 0.000 2.147 34 K HA -0.084 4.214 4.320 -0.036 0.000 0.205 34 K C 2.176 178.680 176.600 -0.160 0.000 1.049 34 K CA 1.249 57.401 56.287 -0.224 0.000 0.936 34 K CB -0.142 32.092 32.500 -0.444 0.000 0.722 34 K HN 0.249 nan 8.250 nan 0.000 0.446 35 I N 0.882 121.375 120.570 -0.128 0.000 2.333 35 I HA -0.235 3.913 4.170 -0.036 0.000 0.246 35 I C 2.063 178.144 176.117 -0.060 0.000 1.106 35 I CA 1.128 62.380 61.300 -0.079 0.000 1.411 35 I CB -0.119 37.842 38.000 -0.065 0.000 1.082 35 I HN 0.068 nan 8.210 nan 0.000 0.420 36 K N 0.762 121.125 120.400 -0.061 0.000 2.097 36 K HA -0.131 4.167 4.320 -0.036 0.000 0.206 36 K C 1.418 177.993 176.600 -0.042 0.000 1.049 36 K CA 1.234 57.494 56.287 -0.045 0.000 0.933 36 K CB -0.145 32.329 32.500 -0.044 0.000 0.717 36 K HN 0.301 nan 8.250 nan 0.000 0.442 37 N N 0.790 119.458 118.700 -0.054 0.000 2.398 37 N HA -0.001 4.717 4.740 -0.036 0.000 0.188 37 N C -0.578 174.906 175.510 -0.042 0.000 1.122 37 N CA 0.323 53.345 53.050 -0.047 0.000 0.866 37 N CB 0.481 38.935 38.487 -0.056 0.000 0.970 37 N HN 0.073 nan 8.380 nan 0.000 0.462 38 K N 0.598 120.972 120.400 -0.044 0.000 3.150 38 K HA -0.176 4.122 4.320 -0.036 0.000 0.267 38 K C -0.516 176.065 176.600 -0.031 0.000 1.028 38 K CA 0.473 56.741 56.287 -0.031 0.000 0.753 38 K CB -1.261 31.228 32.500 -0.018 0.000 1.288 38 K HN 0.398 nan 8.250 nan 0.000 0.473 39 E N 0.435 120.601 120.200 -0.058 0.000 2.651 39 E HA 0.038 4.366 4.350 -0.036 0.000 0.208 39 E C 0.058 176.624 176.600 -0.057 0.000 0.997 39 E CA -0.077 56.289 56.400 -0.056 0.000 1.020 39 E CB 0.752 30.404 29.700 -0.081 0.000 1.052 39 E HN 0.310 nan 8.360 nan 0.000 0.465 40 V N -1.269 118.633 119.914 -0.021 0.000 2.465 40 V HA 0.221 4.320 4.120 -0.036 0.000 0.279 40 V C 1.229 177.412 176.094 0.149 0.000 1.045 40 V CA -0.440 61.918 62.300 0.097 0.000 0.938 40 V CB 1.866 33.766 31.823 0.129 0.000 0.986 40 V HN 0.152 nan 8.190 nan 0.000 0.467 41 E N 3.592 123.927 120.200 0.224 0.000 2.065 41 E HA -0.266 4.062 4.350 -0.036 0.000 0.201 41 E C 1.808 178.461 176.600 0.087 0.000 1.016 41 E CA 2.343 58.821 56.400 0.130 0.000 0.818 41 E CB 0.014 29.782 29.700 0.114 0.000 0.749 41 E HN 0.863 nan 8.360 nan 0.000 0.453 42 K N -0.342 120.114 120.400 0.093 0.000 2.281 42 K HA -0.049 4.250 4.320 -0.036 0.000 0.203 42 K C 0.867 177.499 176.600 0.053 0.000 1.046 42 K CA 0.639 56.964 56.287 0.064 0.000 0.938 42 K CB 0.153 32.692 32.500 0.066 0.000 0.737 42 K HN 0.345 nan 8.250 nan 0.000 0.458 43 G N 0.954 109.789 108.800 0.058 0.000 2.293 43 G HA2 -0.174 3.764 3.960 -0.036 0.000 0.282 43 G HA3 -0.174 3.764 3.960 -0.036 0.000 0.282 43 G C -1.827 173.092 174.900 0.032 0.000 1.299 43 G CA -0.623 44.501 45.100 0.038 0.000 1.018 43 G HN 0.100 nan 8.290 nan 0.000 0.478 44 D N 1.048 121.460 120.400 0.021 0.000 2.455 44 D HA 0.348 4.967 4.640 -0.036 0.000 0.234 44 D C 2.041 178.350 176.300 0.014 0.000 1.224 44 D CA 0.345 54.352 54.000 0.013 0.000 0.999 44 D CB 0.610 41.415 40.800 0.008 0.000 1.072 44 D HN 0.323 nan 8.370 nan 0.000 0.514 45 V N 4.263 124.188 119.914 0.018 0.000 2.233 45 V HA -0.350 3.748 4.120 -0.036 0.000 0.252 45 V C 2.359 178.459 176.094 0.009 0.000 1.063 45 V CA 1.449 63.761 62.300 0.019 0.000 1.032 45 V CB -0.488 31.345 31.823 0.016 0.000 0.645 45 V HN 0.520 nan 8.190 nan 0.000 0.446 46 I N 0.050 120.621 120.570 0.001 0.000 2.118 46 I HA -0.248 3.900 4.170 -0.036 0.000 0.241 46 I C 2.564 178.680 176.117 -0.001 0.000 1.070 46 I CA 2.314 63.613 61.300 -0.002 0.000 1.327 46 I CB -1.018 36.979 38.000 -0.005 0.000 1.034 46 I HN 0.310 nan 8.210 nan 0.000 0.405 47 T N -0.346 114.208 114.554 0.000 0.000 2.821 47 T HA -0.091 4.238 4.350 -0.036 0.000 0.267 47 T C 2.080 176.780 174.700 -0.000 0.000 1.046 47 T CA 1.299 63.399 62.100 -0.001 0.000 1.139 47 T CB -0.321 68.547 68.868 0.000 0.000 0.871 47 T HN 0.104 nan 8.240 nan 0.000 0.454 48 V N 1.641 121.558 119.914 0.005 0.000 2.358 48 V HA -0.126 3.972 4.120 -0.036 0.000 0.246 48 V C 2.867 178.965 176.094 0.005 0.000 1.047 48 V CA 1.650 63.954 62.300 0.007 0.000 1.035 48 V CB -1.106 30.726 31.823 0.015 0.000 0.658 48 V HN 0.515 nan 8.190 nan 0.000 0.452 49 A N -0.246 122.579 122.820 0.008 0.000 1.930 49 A HA -0.205 4.094 4.320 -0.036 0.000 0.217 49 A C 2.282 179.864 177.584 -0.002 0.000 1.175 49 A CA 1.786 53.827 52.037 0.008 0.000 0.627 49 A CB -0.368 18.638 19.000 0.011 0.000 0.815 49 A HN 0.547 nan 8.150 nan 0.000 0.443 50 K N -0.847 119.549 120.400 -0.007 0.000 2.026 50 K HA -0.089 4.210 4.320 -0.036 0.000 0.208 50 K C 2.099 178.685 176.600 -0.023 0.000 1.048 50 K CA 1.756 58.033 56.287 -0.016 0.000 0.929 50 K CB -0.472 32.019 32.500 -0.016 0.000 0.713 50 K HN 0.428 nan 8.250 nan 0.000 0.439 51 T N 1.158 115.701 114.554 -0.018 0.000 2.746 51 T HA -0.157 4.171 4.350 -0.036 0.000 0.267 51 T C 1.997 176.685 174.700 -0.020 0.000 1.039 51 T CA 1.440 63.528 62.100 -0.020 0.000 1.142 51 T CB -0.252 68.608 68.868 -0.013 0.000 0.866 51 T HN 0.342 nan 8.240 nan 0.000 0.444 52 A N 1.288 124.100 122.820 -0.013 0.000 1.898 52 A HA 0.156 4.454 4.320 -0.036 0.000 0.216 52 A C 2.628 180.201 177.584 -0.017 0.000 1.181 52 A CA 1.768 53.798 52.037 -0.012 0.000 0.620 52 A CB -1.298 17.700 19.000 -0.004 0.000 0.819 52 A HN 0.508 nan 8.150 nan 0.000 0.442 53 G N 0.040 108.829 108.800 -0.018 0.000 2.418 53 G HA2 -0.181 3.757 3.960 -0.036 0.000 0.217 53 G HA3 -0.181 3.757 3.960 -0.036 0.000 0.217 53 G C 1.519 176.397 174.900 -0.037 0.000 1.158 53 G CA 1.117 46.203 45.100 -0.023 0.000 0.771 53 G HN 0.471 nan 8.290 nan 0.000 0.545 54 I N 0.226 120.767 120.570 -0.048 0.000 2.226 54 I HA -0.120 4.028 4.170 -0.036 0.000 0.245 54 I C 2.702 178.787 176.117 -0.053 0.000 1.100 54 I CA 0.639 61.899 61.300 -0.067 0.000 1.374 54 I CB -0.152 37.801 38.000 -0.078 0.000 1.057 54 I HN 0.127 nan 8.210 nan 0.000 0.413 55 L N 0.328 121.528 121.223 -0.039 0.000 2.056 55 L HA -0.190 4.128 4.340 -0.036 0.000 0.207 55 L C 2.839 179.692 176.870 -0.029 0.000 1.078 55 L CA 1.277 56.098 54.840 -0.032 0.000 0.749 55 L CB -0.654 41.391 42.059 -0.024 0.000 0.901 55 L HN 0.236 nan 8.230 nan 0.000 0.433 56 A N 0.053 122.857 122.820 -0.027 0.000 1.908 56 A HA -0.235 4.063 4.320 -0.036 0.000 0.218 56 A C 2.534 180.104 177.584 -0.024 0.000 1.181 56 A CA 1.805 53.828 52.037 -0.023 0.000 0.627 56 A CB -0.761 18.228 19.000 -0.019 0.000 0.818 56 A HN 0.421 nan 8.150 nan 0.000 0.445 57 A N -0.210 122.592 122.820 -0.031 0.000 1.948 57 A HA -0.217 4.081 4.320 -0.036 0.000 0.220 57 A C 2.097 179.663 177.584 -0.030 0.000 1.177 57 A CA 1.953 53.971 52.037 -0.032 0.000 0.636 57 A CB -0.435 18.537 19.000 -0.048 0.000 0.815 57 A HN 0.575 nan 8.150 nan 0.000 0.449 58 K N -0.486 119.894 120.400 -0.034 0.000 2.288 58 K HA -0.023 4.275 4.320 -0.036 0.000 0.201 58 K C 1.501 178.086 176.600 -0.026 0.000 1.048 58 K CA 1.098 57.367 56.287 -0.032 0.000 0.956 58 K CB -0.031 32.449 32.500 -0.032 0.000 0.746 58 K HN 0.429 nan 8.250 nan 0.000 0.461 59 K N 0.188 120.574 120.400 -0.023 0.000 2.426 59 K HA 0.044 4.342 4.320 -0.036 0.000 0.193 59 K C 1.563 178.153 176.600 -0.016 0.000 1.028 59 K CA 0.494 56.769 56.287 -0.019 0.000 1.047 59 K CB 0.244 32.733 32.500 -0.019 0.000 0.821 59 K HN 0.044 nan 8.250 nan 0.000 0.513 60 T N 2.432 116.977 114.554 -0.014 0.000 2.620 60 T HA -0.152 4.176 4.350 -0.036 0.000 0.267 60 T C -0.930 173.766 174.700 -0.007 0.000 1.044 60 T CA 1.611 63.706 62.100 -0.008 0.000 1.161 60 T CB -1.152 67.714 68.868 -0.003 0.000 0.862 60 T HN 0.249 nan 8.240 nan 0.000 0.438 61 P HA -0.084 nan 4.420 nan 0.000 0.221 61 P C 1.268 178.559 177.300 -0.014 0.000 1.145 61 P CA 1.219 64.314 63.100 -0.007 0.000 0.795 61 P CB 0.011 31.708 31.700 -0.005 0.000 0.775 62 E N -0.306 119.885 120.200 -0.015 0.000 2.230 62 E HA -0.026 4.302 4.350 -0.036 0.000 0.192 62 E C 1.985 178.575 176.600 -0.017 0.000 0.987 62 E CA 0.390 56.781 56.400 -0.016 0.000 0.841 62 E CB -0.211 29.479 29.700 -0.016 0.000 0.783 62 E HN 0.211 nan 8.360 nan 0.000 0.481 63 L N 0.537 121.751 121.223 -0.016 0.000 2.253 63 L HA 0.134 4.452 4.340 -0.036 0.000 0.205 63 L C 0.546 177.408 176.870 -0.015 0.000 1.078 63 L CA -0.048 54.783 54.840 -0.016 0.000 0.805 63 L CB 0.301 42.351 42.059 -0.016 0.000 0.963 63 L HN 0.082 nan 8.230 nan 0.000 0.459 64 I N 0.893 121.456 120.570 -0.012 0.000 2.291 64 I HA 0.200 4.348 4.170 -0.036 0.000 0.290 64 I C -1.468 174.639 176.117 -0.017 0.000 1.050 64 I CA -2.453 58.842 61.300 -0.010 0.000 1.245 64 I CB 0.380 38.380 38.000 -0.002 0.000 1.405 64 I HN -0.200 nan 8.210 nan 0.000 0.478 65 P HA -0.181 nan 4.420 nan 0.000 0.216 65 P C 1.290 178.564 177.300 -0.042 0.000 1.167 65 P CA 1.721 64.805 63.100 -0.027 0.000 0.914 65 P CB 0.126 31.812 31.700 -0.022 0.000 0.793 66 M N -2.053 117.524 119.600 -0.038 0.000 2.581 66 M HA 0.073 4.532 4.480 -0.036 0.000 0.224 66 M C 0.181 176.435 176.300 -0.076 0.000 1.171 66 M CA -0.771 54.492 55.300 -0.062 0.000 0.993 66 M CB -1.714 30.865 32.600 -0.034 0.000 1.685 66 M HN -0.078 nan 8.290 nan 0.000 0.479 67 C N 0.779 120.049 119.300 -0.050 0.000 2.463 67 C HA 0.311 4.749 4.460 -0.036 0.000 0.380 67 C C 0.827 175.791 174.990 -0.044 0.000 1.264 67 C CA -0.375 58.641 59.018 -0.004 0.000 2.161 67 C CB -0.028 27.725 27.740 0.021 0.000 2.515 67 C HN 0.469 nan 8.230 nan 0.000 0.565 68 H N 3.259 122.354 119.070 0.041 0.000 2.511 68 H HA 0.324 4.869 4.556 -0.018 0.000 0.346 68 H C -1.936 173.405 175.328 0.022 0.000 1.128 68 H CA -0.669 55.414 56.048 0.058 0.000 1.342 68 H CB 0.449 30.286 29.762 0.126 0.000 1.470 68 H HN 0.496 nan 8.280 nan 0.000 0.546 69 P HA 0.149 nan 4.420 nan 0.000 0.282 69 P C -0.660 176.589 177.300 -0.085 0.000 1.274 69 P CA 0.205 63.315 63.100 0.017 0.000 0.770 69 P CB 0.657 32.364 31.700 0.011 0.000 0.867 70 I N 6.224 126.699 120.570 -0.159 0.000 2.433 70 I HA 0.278 4.426 4.170 -0.036 0.000 0.292 70 I C -1.855 174.079 176.117 -0.306 0.000 1.001 70 I CA -2.676 58.387 61.300 -0.396 0.000 1.119 70 I CB 2.448 40.298 38.000 -0.251 0.000 1.289 70 I HN 0.151 nan 8.210 nan 0.000 0.438 71 P HA 0.218 nan 4.420 nan 0.000 0.260 71 P C -0.454 176.786 177.300 -0.101 0.000 1.651 71 P CA -0.140 62.849 63.100 -0.186 0.000 1.139 71 P CB 0.014 31.619 31.700 -0.159 0.000 1.756 72 L N 2.271 123.453 121.223 -0.067 0.000 2.483 72 L HA 0.045 4.364 4.340 -0.036 0.000 0.276 72 L C 1.539 178.425 176.870 0.025 0.000 1.213 72 L CA 0.464 55.293 54.840 -0.018 0.000 0.843 72 L CB 0.198 42.243 42.059 -0.024 0.000 1.107 72 L HN 0.334 nan 8.230 nan 0.000 0.487 73 E N 1.325 121.571 120.200 0.075 0.000 2.485 73 E HA 0.181 4.509 4.350 -0.036 0.000 0.213 73 E C -0.871 175.859 176.600 0.217 0.000 0.923 73 E CA 0.000 56.475 56.400 0.125 0.000 1.054 73 E CB 1.016 30.805 29.700 0.148 0.000 1.077 73 E HN 0.406 nan 8.360 nan 0.000 0.509 74 F N 0.486 120.436 119.950 0.000 0.000 2.635 74 F HA 0.379 4.883 4.527 -0.039 0.000 0.314 74 F C -1.969 173.828 175.800 -0.005 0.000 1.119 74 F CA -0.886 57.114 58.000 0.000 0.000 1.000 74 F CB 1.470 40.471 39.000 0.001 0.000 1.278 74 F HN -0.372 nan 8.300 nan 0.000 0.446 75 V N 4.600 124.021 119.914 -0.822 0.000 2.711 75 V HA 0.481 4.579 4.120 -0.036 0.000 0.304 75 V C -1.688 173.921 176.094 -0.808 0.000 1.097 75 V CA -0.564 61.370 62.300 -0.609 0.000 0.906 75 V CB 1.868 33.527 31.823 -0.274 0.000 1.015 75 V HN 0.719 nan 8.190 nan 0.000 0.427 76 D N 2.546 122.592 120.400 -0.590 0.000 2.934 76 D HA 0.681 5.300 4.640 -0.036 0.000 0.230 76 D C -1.471 174.745 176.300 -0.140 0.000 1.204 76 D CA -0.205 53.580 54.000 -0.358 0.000 0.873 76 D CB 2.669 43.316 40.800 -0.255 0.000 1.645 76 D HN 0.284 nan 8.370 nan 0.000 0.502 77 V N 3.113 122.974 119.914 -0.088 0.000 2.409 77 V HA 0.374 4.472 4.120 -0.036 0.000 0.290 77 V C -0.208 175.877 176.094 -0.014 0.000 1.017 77 V CA -0.734 61.542 62.300 -0.040 0.000 0.841 77 V CB 1.540 33.339 31.823 -0.040 0.000 1.003 77 V HN 0.445 nan 8.190 nan 0.000 0.426 78 E N 4.150 124.353 120.200 0.006 0.000 2.216 78 E HA 0.670 4.998 4.350 -0.036 0.000 0.279 78 E C -0.960 175.650 176.600 0.016 0.000 0.997 78 E CA -0.286 56.124 56.400 0.016 0.000 0.817 78 E CB 1.999 31.717 29.700 0.029 0.000 1.096 78 E HN 0.587 nan 8.360 nan 0.000 0.393 79 I N 3.372 123.949 120.570 0.012 0.000 2.468 79 I HA 0.295 4.443 4.170 -0.036 0.000 0.285 79 I C -0.615 175.508 176.117 0.011 0.000 1.039 79 I CA -0.706 60.599 61.300 0.009 0.000 1.074 79 I CB 1.499 39.499 38.000 -0.001 0.000 1.228 79 I HN 0.234 nan 8.210 nan 0.000 0.436 80 K N 6.643 127.054 120.400 0.019 0.000 2.182 80 K HA 0.644 4.942 4.320 -0.036 0.000 0.262 80 K C -0.798 175.811 176.600 0.015 0.000 0.957 80 K CA -0.645 55.655 56.287 0.022 0.000 0.842 80 K CB 2.483 35.006 32.500 0.038 0.000 1.099 80 K HN 0.460 nan 8.250 nan 0.000 0.438 81 I N 2.924 123.499 120.570 0.007 0.000 2.325 81 I HA 0.130 4.278 4.170 -0.036 0.000 0.291 81 I C 0.223 176.350 176.117 0.017 0.000 1.019 81 I CA -0.117 61.181 61.300 -0.003 0.000 1.302 81 I CB 0.841 38.833 38.000 -0.014 0.000 1.401 81 I HN 0.512 nan 8.210 nan 0.000 0.485 82 E N 3.962 124.181 120.200 0.032 0.000 2.299 82 E HA 0.225 4.553 4.350 -0.036 0.000 0.260 82 E C 0.075 176.700 176.600 0.041 0.000 0.944 82 E CA -0.730 55.707 56.400 0.061 0.000 0.815 82 E CB 1.553 31.339 29.700 0.144 0.000 1.252 82 E HN 0.397 nan 8.360 nan 0.000 0.418 83 E N 0.797 121.021 120.200 0.041 0.000 2.204 83 E HA -0.163 4.165 4.350 -0.036 0.000 0.195 83 E C 0.421 177.037 176.600 0.025 0.000 0.990 83 E CA 1.371 57.784 56.400 0.021 0.000 0.821 83 E CB 0.152 29.861 29.700 0.016 0.000 0.750 83 E HN 0.398 nan 8.360 nan 0.000 0.477 84 E N -1.514 118.730 120.200 0.073 0.000 2.583 84 E HA 0.379 4.707 4.350 -0.036 0.000 0.213 84 E C 0.444 177.088 176.600 0.073 0.000 0.989 84 E CA 0.147 56.597 56.400 0.083 0.000 0.991 84 E CB 1.392 31.167 29.700 0.125 0.000 1.040 84 E HN 0.153 nan 8.360 nan 0.000 0.481 85 G N 0.425 109.230 108.800 0.008 0.000 2.323 85 G HA2 0.348 4.286 3.960 -0.036 0.000 0.291 85 G HA3 0.348 4.286 3.960 -0.036 0.000 0.291 85 G C -2.183 172.570 174.900 -0.246 0.000 1.278 85 G CA -0.975 43.978 45.100 -0.246 0.000 0.860 85 G HN -0.050 nan 8.290 nan 0.000 0.504 86 L N 0.420 121.383 121.223 -0.433 0.000 2.365 86 L HA 0.755 5.074 4.340 -0.036 0.000 0.273 86 L C 0.364 177.108 176.870 -0.210 0.000 1.000 86 L CA -0.652 54.054 54.840 -0.222 0.000 0.819 86 L CB 1.939 43.905 42.059 -0.155 0.000 1.284 86 L HN 0.694 nan 8.230 nan 0.000 0.418 87 R N 1.753 122.266 120.500 0.022 0.000 2.460 87 R HA 0.826 5.145 4.340 -0.036 0.000 0.303 87 R C -1.565 174.773 176.300 0.064 0.000 0.968 87 R CA -0.535 55.649 56.100 0.140 0.000 0.889 87 R CB 1.524 31.947 30.300 0.204 0.000 1.123 87 R HN 0.452 nan 8.270 nan 0.000 0.455 88 V N 6.170 126.125 119.914 0.067 0.000 2.487 88 V HA 0.463 4.562 4.120 -0.036 0.000 0.298 88 V C -0.786 175.337 176.094 0.048 0.000 1.028 88 V CA -0.757 61.568 62.300 0.042 0.000 0.860 88 V CB 1.766 33.607 31.823 0.029 0.000 0.991 88 V HN 0.629 nan 8.190 nan 0.000 0.427 89 I N 3.646 124.239 120.570 0.038 0.000 2.439 89 I HA 0.494 4.642 4.170 -0.036 0.000 0.285 89 I C 0.026 176.160 176.117 0.028 0.000 1.021 89 I CA 0.238 61.561 61.300 0.038 0.000 1.091 89 I CB 2.152 40.177 38.000 0.043 0.000 1.242 89 I HN 0.496 nan 8.210 nan 0.000 0.439 90 S N 3.489 119.205 115.700 0.025 0.000 2.472 90 S HA 0.775 5.223 4.470 -0.036 0.000 0.303 90 S C -0.344 174.273 174.600 0.029 0.000 1.099 90 S CA -0.690 57.517 58.200 0.011 0.000 1.077 90 S CB 1.657 64.856 63.200 -0.002 0.000 1.031 90 S HN 0.564 nan 8.310 nan 0.000 0.487 91 T N 2.357 116.930 114.554 0.033 0.000 2.841 91 T HA 0.585 4.914 4.350 -0.036 0.000 0.285 91 T C -0.689 174.060 174.700 0.083 0.000 0.991 91 T CA -0.483 61.677 62.100 0.100 0.000 0.966 91 T CB 1.204 70.205 68.868 0.223 0.000 0.962 91 T HN 0.346 nan 8.240 nan 0.000 0.438 92 V N 3.815 123.789 119.914 0.099 0.000 2.680 92 V HA 0.662 4.760 4.120 -0.036 0.000 0.309 92 V C -0.464 175.713 176.094 0.138 0.000 1.052 92 V CA -0.932 61.420 62.300 0.088 0.000 0.908 92 V CB 2.185 34.024 31.823 0.027 0.000 1.001 92 V HN 0.761 nan 8.190 nan 0.000 0.431 93 K N 2.227 122.726 120.400 0.165 0.000 2.502 93 K HA 0.923 5.222 4.320 -0.036 0.000 0.257 93 K C -0.939 175.692 176.600 0.051 0.000 0.938 93 K CA -0.636 55.706 56.287 0.092 0.000 0.819 93 K CB 2.867 35.423 32.500 0.094 0.000 1.333 93 K HN 0.901 nan 8.250 nan 0.000 0.434 94 A N 1.123 123.922 122.820 -0.035 0.000 2.564 94 A HA 0.523 4.821 4.320 -0.036 0.000 0.291 94 A C -1.817 175.695 177.584 -0.120 0.000 1.102 94 A CA -0.751 51.279 52.037 -0.012 0.000 0.660 94 A CB 1.334 20.347 19.000 0.021 0.000 1.283 94 A HN 0.737 nan 8.150 nan 0.000 0.430 95 H N 0.090 119.222 119.070 0.104 0.000 2.786 95 H HA 0.544 5.074 4.556 -0.042 0.000 0.284 95 H C -1.692 173.764 175.328 0.214 0.000 1.104 95 H CA 0.343 56.459 56.048 0.112 0.000 1.339 95 H CB 0.945 30.754 29.762 0.079 0.000 1.427 95 H HN 0.647 nan 8.280 nan 0.000 0.497 96 Y N 0.548 120.886 120.300 0.063 0.000 2.829 96 Y HA 0.149 4.694 4.550 -0.009 0.000 0.322 96 Y C 0.442 176.341 175.900 -0.001 0.000 1.357 96 Y CA -0.813 57.304 58.100 0.030 0.000 1.081 96 Y CB 1.628 40.095 38.460 0.011 0.000 1.339 96 Y HN 0.178 nan 8.280 nan 0.000 0.469 97 K N 0.623 120.689 120.400 -0.558 0.000 2.505 97 K HA 0.129 4.427 4.320 -0.036 0.000 0.192 97 K C -0.465 176.015 176.600 -0.200 0.000 1.025 97 K CA 0.506 56.565 56.287 -0.381 0.000 1.086 97 K CB 0.374 32.561 32.500 -0.523 0.000 0.840 97 K HN 0.379 nan 8.250 nan 0.000 0.514 98 T N -0.585 113.947 114.554 -0.036 0.000 3.097 98 T HA 0.343 4.671 4.350 -0.036 0.000 0.332 98 T C -0.175 174.571 174.700 0.077 0.000 1.269 98 T CA -0.654 61.449 62.100 0.006 0.000 1.076 98 T CB 1.287 70.123 68.868 -0.053 0.000 1.209 98 T HN 0.251 nan 8.240 nan 0.000 0.474 99 G N 0.879 109.704 108.800 0.043 0.000 2.855 99 G HA2 0.346 4.284 3.960 -0.036 0.000 0.248 99 G HA3 0.346 4.284 3.960 -0.036 0.000 0.248 99 G C 0.893 175.824 174.900 0.052 0.000 1.243 99 G CA 0.336 45.462 45.100 0.042 0.000 0.881 99 G HN 1.449 nan 8.290 nan 0.000 0.598 100 V N -2.599 117.338 119.914 0.038 0.000 2.988 100 V HA 0.322 4.420 4.120 -0.036 0.000 0.356 100 V C 1.131 177.242 176.094 0.029 0.000 1.380 100 V CA 0.102 62.422 62.300 0.034 0.000 1.184 100 V CB 0.136 31.975 31.823 0.027 0.000 1.204 100 V HN 0.551 nan 8.190 nan 0.000 0.530 101 E N 0.788 121.005 120.200 0.030 0.000 2.085 101 E HA -0.122 4.206 4.350 -0.036 0.000 0.194 101 E C 1.948 178.563 176.600 0.025 0.000 0.994 101 E CA 1.780 58.196 56.400 0.026 0.000 0.801 101 E CB -0.346 29.370 29.700 0.026 0.000 0.743 101 E HN 0.436 nan 8.360 nan 0.000 0.453 102 M N 0.432 120.049 119.600 0.028 0.000 2.213 102 M HA -0.099 4.359 4.480 -0.036 0.000 0.263 102 M C 1.751 178.060 176.300 0.016 0.000 1.062 102 M CA 1.410 56.725 55.300 0.024 0.000 1.105 102 M CB -0.720 31.898 32.600 0.031 0.000 1.385 102 M HN 0.025 nan 8.290 nan 0.000 0.417 103 E N 0.534 120.742 120.200 0.014 0.000 2.072 103 E HA -0.006 4.322 4.350 -0.036 0.000 0.190 103 E C 2.159 178.759 176.600 0.000 0.000 0.982 103 E CA 1.547 57.949 56.400 0.003 0.000 0.803 103 E CB -0.385 29.314 29.700 -0.002 0.000 0.755 103 E HN 0.486 nan 8.360 nan 0.000 0.453 104 A N 0.321 123.146 122.820 0.008 0.000 1.930 104 A HA -0.111 4.187 4.320 -0.036 0.000 0.217 104 A C 2.145 179.736 177.584 0.011 0.000 1.175 104 A CA 0.968 53.010 52.037 0.009 0.000 0.627 104 A CB -0.547 18.465 19.000 0.020 0.000 0.815 104 A HN 0.191 nan 8.150 nan 0.000 0.443 105 L N -1.001 120.231 121.223 0.014 0.000 2.072 105 L HA -0.123 4.195 4.340 -0.036 0.000 0.205 105 L C 2.777 179.655 176.870 0.012 0.000 1.079 105 L CA 1.688 56.538 54.840 0.016 0.000 0.752 105 L CB -0.682 41.388 42.059 0.018 0.000 0.906 105 L HN 0.321 nan 8.230 nan 0.000 0.436 106 T N -0.208 114.350 114.554 0.006 0.000 2.777 106 T HA -0.141 4.187 4.350 -0.036 0.000 0.266 106 T C 2.003 176.702 174.700 -0.002 0.000 1.040 106 T CA 1.219 63.320 62.100 0.001 0.000 1.141 106 T CB -0.213 68.653 68.868 -0.003 0.000 0.868 106 T HN 0.424 nan 8.240 nan 0.000 0.444 107 A N 1.401 124.217 122.820 -0.006 0.000 1.883 107 A HA -0.158 4.140 4.320 -0.036 0.000 0.217 107 A C 2.562 180.144 177.584 -0.003 0.000 1.186 107 A CA 2.224 54.253 52.037 -0.012 0.000 0.624 107 A CB -1.330 17.656 19.000 -0.023 0.000 0.822 107 A HN 0.467 nan 8.150 nan 0.000 0.444 108 T N 0.084 114.641 114.554 0.006 0.000 2.746 108 T HA -0.101 4.227 4.350 -0.036 0.000 0.267 108 T C 2.273 176.987 174.700 0.023 0.000 1.039 108 T CA 1.695 63.805 62.100 0.017 0.000 1.142 108 T CB -0.309 68.574 68.868 0.026 0.000 0.866 108 T HN 0.514 nan 8.240 nan 0.000 0.444 109 S N 0.973 116.685 115.700 0.020 0.000 2.355 109 S HA -0.064 4.385 4.470 -0.036 0.000 0.222 109 S C 2.316 176.927 174.600 0.018 0.000 1.031 109 S CA 0.797 59.011 58.200 0.023 0.000 0.993 109 S CB -0.491 62.718 63.200 0.014 0.000 0.859 109 S HN 0.273 nan 8.310 nan 0.000 0.453 110 V N 1.968 121.886 119.914 0.007 0.000 2.515 110 V HA -0.130 3.968 4.120 -0.036 0.000 0.250 110 V C 2.562 178.663 176.094 0.012 0.000 1.058 110 V CA 1.497 63.798 62.300 0.002 0.000 1.064 110 V CB -1.132 30.686 31.823 -0.007 0.000 0.675 110 V HN 0.534 nan 8.190 nan 0.000 0.461 111 A N -0.456 122.372 122.820 0.013 0.000 1.929 111 A HA -0.095 4.204 4.320 -0.036 0.000 0.216 111 A C 2.082 179.684 177.584 0.031 0.000 1.176 111 A CA 1.323 53.369 52.037 0.015 0.000 0.628 111 A CB -0.400 18.604 19.000 0.007 0.000 0.816 111 A HN 0.393 nan 8.150 nan 0.000 0.444 112 L N -0.330 120.918 121.223 0.041 0.000 2.056 112 L HA -0.044 4.274 4.340 -0.036 0.000 0.207 112 L C 2.432 179.375 176.870 0.123 0.000 1.078 112 L CA 1.374 56.254 54.840 0.066 0.000 0.749 112 L CB -1.012 41.092 42.059 0.075 0.000 0.901 112 L HN 0.369 nan 8.230 nan 0.000 0.433 113 L N -1.502 119.777 121.223 0.093 0.000 2.093 113 L HA -0.204 4.114 4.340 -0.036 0.000 0.208 113 L C 2.298 179.228 176.870 0.099 0.000 1.085 113 L CA 1.361 56.251 54.840 0.085 0.000 0.755 113 L CB -0.827 41.229 42.059 -0.006 0.000 0.904 113 L HN 0.236 nan 8.230 nan 0.000 0.435 114 T N 0.049 114.642 114.554 0.066 0.000 2.821 114 T HA -0.108 4.220 4.350 -0.036 0.000 0.267 114 T C 1.917 176.670 174.700 0.088 0.000 1.046 114 T CA 1.169 63.305 62.100 0.059 0.000 1.139 114 T CB -0.144 68.744 68.868 0.033 0.000 0.871 114 T HN 0.176 nan 8.240 nan 0.000 0.454 115 I N -0.115 120.508 120.570 0.088 0.000 2.142 115 I HA -0.184 3.964 4.170 -0.036 0.000 0.240 115 I C 2.479 178.677 176.117 0.135 0.000 1.078 115 I CA 1.205 62.550 61.300 0.075 0.000 1.343 115 I CB -0.297 37.717 38.000 0.024 0.000 1.046 115 I HN 0.380 nan 8.210 nan 0.000 0.405 116 W N 2.316 123.601 121.300 -0.025 0.000 2.318 116 W HA -0.298 4.340 4.660 -0.037 0.000 0.313 116 W C 2.262 178.773 176.519 -0.012 0.000 1.221 116 W CA 2.404 59.730 57.345 -0.031 0.000 1.266 116 W CB -0.774 28.637 29.460 -0.083 0.000 1.150 116 W HN 0.287 nan 8.180 nan 0.000 0.496 117 D N -0.507 120.070 120.400 0.295 0.000 2.104 117 D HA -0.250 4.368 4.640 -0.036 0.000 0.194 117 D C 2.346 178.737 176.300 0.152 0.000 0.994 117 D CA 2.415 56.517 54.000 0.169 0.000 0.830 117 D CB -0.435 40.410 40.800 0.074 0.000 0.959 117 D HN -0.142 nan 8.370 nan 0.000 0.452 118 M N 0.167 119.846 119.600 0.132 0.000 2.144 118 M HA -0.088 4.370 4.480 -0.036 0.000 0.260 118 M C 1.925 178.323 176.300 0.165 0.000 1.067 118 M CA 0.976 56.348 55.300 0.120 0.000 1.095 118 M CB -0.943 31.716 32.600 0.099 0.000 1.365 118 M HN 0.213 nan 8.290 nan 0.000 0.406 119 V N -4.131 115.899 119.914 0.193 0.000 3.214 119 V HA 0.182 4.280 4.120 -0.036 0.000 0.330 119 V C 1.672 177.887 176.094 0.201 0.000 1.403 119 V CA -0.217 62.253 62.300 0.282 0.000 1.143 119 V CB -0.602 31.380 31.823 0.265 0.000 1.098 119 V HN 0.208 nan 8.190 nan 0.000 0.463 120 K N 2.487 123.008 120.400 0.201 0.000 2.032 120 K HA -0.272 4.026 4.320 -0.036 0.000 0.218 120 K C 2.188 178.871 176.600 0.137 0.000 1.054 120 K CA 2.950 59.426 56.287 0.316 0.000 0.941 120 K CB -0.249 32.422 32.500 0.284 0.000 0.720 120 K HN 0.812 nan 8.250 nan 0.000 0.449 121 K N -0.499 119.818 120.400 -0.137 0.000 2.103 121 K HA -0.206 4.092 4.320 -0.036 0.000 0.207 121 K C 1.732 178.172 176.600 -0.267 0.000 1.048 121 K CA 1.903 58.024 56.287 -0.277 0.000 0.930 121 K CB -0.446 31.780 32.500 -0.456 0.000 0.716 121 K HN 0.179 nan 8.250 nan 0.000 0.444 122 Y N 1.470 121.796 120.300 0.043 0.000 2.457 122 Y HA 0.053 4.581 4.550 -0.037 0.000 0.292 122 Y C 2.025 177.926 175.900 0.002 0.000 1.125 122 Y CA 0.595 58.700 58.100 0.008 0.000 1.254 122 Y CB -0.071 38.386 38.460 -0.006 0.000 1.012 122 Y HN 0.127 nan 8.280 nan 0.000 0.555 123 E N 0.665 120.959 120.200 0.156 0.000 2.250 123 E HA 0.003 4.331 4.350 -0.036 0.000 0.192 123 E C 0.289 176.945 176.600 0.093 0.000 0.986 123 E CA 0.262 56.754 56.400 0.154 0.000 0.849 123 E CB 0.032 29.869 29.700 0.228 0.000 0.797 123 E HN 0.400 nan 8.360 nan 0.000 0.482 124 K N 2.714 123.038 120.400 -0.126 0.000 2.382 124 K HA -0.019 4.280 4.320 -0.036 0.000 0.275 124 K C 0.353 176.918 176.600 -0.059 0.000 1.009 124 K CA -0.069 56.027 56.287 -0.319 0.000 0.970 124 K CB 0.492 32.746 32.500 -0.409 0.000 0.934 124 K HN 0.056 nan 8.250 nan 0.000 0.479 125 D N 1.476 121.852 120.400 -0.039 0.000 2.478 125 D HA -0.078 4.540 4.640 -0.036 0.000 0.274 125 D C 0.895 177.191 176.300 -0.007 0.000 1.234 125 D CA -0.230 53.807 54.000 0.062 0.000 1.069 125 D CB 0.310 41.125 40.800 0.026 0.000 1.113 125 D HN 0.611 nan 8.370 nan 0.000 0.571 126 E N -0.626 119.581 120.200 0.012 0.000 2.409 126 E HA -0.162 4.166 4.350 -0.036 0.000 0.198 126 E C 0.157 176.745 176.600 -0.019 0.000 1.024 126 E CA 0.602 57.000 56.400 -0.003 0.000 0.861 126 E CB -0.427 29.278 29.700 0.009 0.000 0.788 126 E HN 0.299 nan 8.360 nan 0.000 0.521 127 N N 0.438 119.119 118.700 -0.032 0.000 2.230 127 N HA 0.100 4.818 4.740 -0.036 0.000 0.202 127 N C 0.854 176.336 175.510 -0.046 0.000 1.119 127 N CA 0.736 53.767 53.050 -0.033 0.000 0.851 127 N CB 1.196 39.666 38.487 -0.029 0.000 0.990 127 N HN 0.410 nan 8.380 nan 0.000 0.497 128 G N 0.632 109.386 108.800 -0.075 0.000 2.148 128 G HA2 -0.253 3.685 3.960 -0.036 0.000 0.254 128 G HA3 -0.253 3.685 3.960 -0.036 0.000 0.254 128 G C 0.136 174.942 174.900 -0.157 0.000 0.981 128 G CA 0.082 45.117 45.100 -0.108 0.000 0.670 128 G HN 0.254 nan 8.290 nan 0.000 0.528 129 Q N -1.202 118.511 119.800 -0.146 0.000 2.185 129 Q HA 0.592 4.910 4.340 -0.036 0.000 0.225 129 Q C -0.570 175.295 176.000 -0.224 0.000 0.983 129 Q CA -0.466 55.279 55.803 -0.097 0.000 0.950 129 Q CB 0.738 29.450 28.738 -0.043 0.000 1.176 129 Q HN 0.385 nan 8.270 nan 0.000 0.510 130 Y N 0.664 120.995 120.300 0.052 0.000 2.638 130 Y HA 0.194 4.722 4.550 -0.036 0.000 0.367 130 Y C -1.410 174.473 175.900 -0.028 0.000 1.001 130 Y CA -1.430 56.724 58.100 0.090 0.000 1.133 130 Y CB 0.720 39.359 38.460 0.298 0.000 1.199 130 Y HN 0.482 nan 8.280 nan 0.000 0.642 131 P HA -0.117 nan 4.420 nan 0.000 0.229 131 P C 0.332 177.457 177.300 -0.292 0.000 1.160 131 P CA 1.446 64.366 63.100 -0.301 0.000 0.777 131 P CB 0.263 31.647 31.700 -0.527 0.000 0.814 132 Y N 0.146 120.484 120.300 0.064 0.000 2.396 132 Y HA 0.131 4.659 4.550 -0.037 0.000 0.292 132 Y C 1.461 177.346 175.900 -0.026 0.000 1.128 132 Y CA 0.040 58.151 58.100 0.019 0.000 1.194 132 Y CB -1.475 36.984 38.460 -0.002 0.000 1.124 132 Y HN -0.270 nan 8.280 nan 0.000 0.543 133 T N 2.570 117.185 114.554 0.102 0.000 2.928 133 T HA 0.161 4.490 4.350 -0.036 0.000 0.305 133 T C -0.241 174.312 174.700 -0.246 0.000 1.035 133 T CA 0.006 61.951 62.100 -0.259 0.000 1.145 133 T CB 0.666 69.165 68.868 -0.615 0.000 0.963 133 T HN 0.297 nan 8.240 nan 0.000 0.545 134 E N 2.257 122.272 120.200 -0.308 0.000 2.451 134 E HA 0.289 4.618 4.350 -0.036 0.000 0.295 134 E C -1.419 175.206 176.600 0.041 0.000 0.966 134 E CA -0.583 55.814 56.400 -0.006 0.000 0.808 134 E CB 1.382 31.130 29.700 0.080 0.000 1.242 134 E HN 0.549 nan 8.360 nan 0.000 0.412 135 I N 4.970 125.674 120.570 0.225 0.000 2.342 135 I HA 0.278 4.427 4.170 -0.036 0.000 0.291 135 I C -0.213 176.003 176.117 0.165 0.000 1.010 135 I CA -0.020 61.393 61.300 0.190 0.000 1.308 135 I CB 0.673 38.822 38.000 0.248 0.000 1.400 135 I HN 0.383 nan 8.210 nan 0.000 0.488 136 K N 3.125 123.632 120.400 0.178 0.000 2.469 136 K HA 0.520 4.818 4.320 -0.036 0.000 0.254 136 K C -0.372 176.315 176.600 0.144 0.000 0.939 136 K CA -0.738 55.645 56.287 0.159 0.000 0.812 136 K CB 1.793 34.392 32.500 0.164 0.000 1.301 136 K HN 0.570 nan 8.250 nan 0.000 0.433 137 S N 0.868 116.623 115.700 0.091 0.000 3.386 137 S HA -0.176 4.273 4.470 -0.036 0.000 0.403 137 S C -0.062 174.580 174.600 0.069 0.000 0.893 137 S CA 0.219 58.457 58.200 0.064 0.000 1.336 137 S CB -2.008 61.214 63.200 0.036 0.000 0.925 137 S HN 0.594 nan 8.310 nan 0.000 0.589 138 I N 3.510 124.118 120.570 0.064 0.000 2.325 138 I HA 0.500 4.648 4.170 -0.036 0.000 0.291 138 I C 0.884 177.026 176.117 0.042 0.000 1.019 138 I CA -0.378 60.957 61.300 0.057 0.000 1.302 138 I CB 0.686 38.717 38.000 0.052 0.000 1.401 138 I HN 0.706 nan 8.210 nan 0.000 0.485 139 R N 4.463 124.985 120.500 0.038 0.000 2.739 139 R HA 0.635 4.953 4.340 -0.036 0.000 0.271 139 R C -1.892 174.424 176.300 0.027 0.000 1.010 139 R CA -0.879 55.238 56.100 0.029 0.000 0.897 139 R CB 1.477 31.791 30.300 0.024 0.000 1.236 139 R HN 0.202 nan 8.270 nan 0.000 0.466 140 V N 3.987 123.915 119.914 0.023 0.000 2.432 140 V HA 0.235 4.333 4.120 -0.036 0.000 0.271 140 V C 0.971 177.077 176.094 0.020 0.000 1.046 140 V CA -0.591 61.722 62.300 0.022 0.000 0.945 140 V CB 0.758 32.593 31.823 0.020 0.000 0.992 140 V HN 0.592 nan 8.190 nan 0.000 0.471 141 I N 2.556 123.139 120.570 0.021 0.000 2.924 141 I HA 0.642 4.790 4.170 -0.036 0.000 0.316 141 I C 0.063 176.190 176.117 0.016 0.000 1.014 141 I CA -0.674 60.637 61.300 0.018 0.000 1.106 141 I CB 1.020 39.031 38.000 0.019 0.000 1.311 141 I HN 0.907 nan 8.210 nan 0.000 0.502 142 N N 0.000 118.708 118.700 0.013 0.000 1.763 142 N HA 0.000 4.718 4.740 -0.036 0.000 0.220 142 N CA 0.000 53.056 53.050 0.010 0.000 0.885 142 N CB 0.000 38.494 38.487 0.011 0.000 1.341 142 N HN 0.000 nan 8.380 nan 0.000 0.667