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 2hqt_1_M DATA FIRST_RESID 3 DATA SEQUENCE MSDLVTKFES LIIXXYPVSF TKEQSAQAAQ WESVLKSGQI QPHLDQLNLV DATA SEQUENCE LRDNTFIVST LYPTSTDVHV FEVALPLIKD LVASSKDVKS TYTTYRHILR DATA SEQUENCE WIDYMQNLLE VSSTDKLEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.309 176.300 0.016 0.000 1.140 3 M CA 0.000 55.307 55.300 0.012 0.000 0.988 3 M CB 0.000 32.605 32.600 0.009 0.000 1.302 4 S N 1.516 117.227 115.700 0.019 0.000 2.549 4 S HA 0.063 4.533 4.470 0.000 0.000 0.286 4 S C 0.789 175.405 174.600 0.027 0.000 1.314 4 S CA 0.434 58.645 58.200 0.020 0.000 1.062 4 S CB 0.864 64.075 63.200 0.018 0.000 0.865 4 S HN 0.210 nan 8.310 nan 0.000 0.498 5 D N 3.543 123.957 120.400 0.023 0.000 2.097 5 D HA -0.057 4.583 4.640 0.000 0.000 0.197 5 D C 1.840 178.164 176.300 0.040 0.000 0.984 5 D CA 1.366 55.382 54.000 0.027 0.000 0.826 5 D CB -0.208 40.604 40.800 0.020 0.000 0.973 5 D HN 0.582 nan 8.370 nan 0.000 0.460 6 L N 0.184 121.430 121.223 0.037 0.000 2.056 6 L HA -0.118 4.222 4.340 0.000 0.000 0.207 6 L C 2.493 179.418 176.870 0.092 0.000 1.078 6 L CA 0.510 55.379 54.840 0.049 0.000 0.749 6 L CB -0.284 41.785 42.059 0.016 0.000 0.901 6 L HN -0.052 nan 8.230 nan 0.000 0.433 7 V N -0.621 119.340 119.914 0.079 0.000 2.343 7 V HA -0.283 3.837 4.120 0.000 0.000 0.247 7 V C 2.544 178.734 176.094 0.160 0.000 1.051 7 V CA 2.294 64.673 62.300 0.133 0.000 1.036 7 V CB -0.824 31.050 31.823 0.084 0.000 0.654 7 V HN 0.472 nan 8.190 nan 0.000 0.451 8 T N 0.190 114.801 114.554 0.094 0.000 2.674 8 T HA -0.239 4.111 4.350 0.000 0.000 0.265 8 T C 1.986 176.725 174.700 0.066 0.000 1.039 8 T CA 2.065 64.204 62.100 0.066 0.000 1.150 8 T CB -0.259 68.633 68.868 0.041 0.000 0.864 8 T HN 0.460 nan 8.240 nan 0.000 0.427 9 K N 1.089 121.536 120.400 0.079 0.000 2.217 9 K HA 0.020 4.340 4.320 0.000 0.000 0.202 9 K C 1.764 178.426 176.600 0.102 0.000 1.051 9 K CA 0.972 57.301 56.287 0.069 0.000 0.952 9 K CB -0.795 31.742 32.500 0.062 0.000 0.736 9 K HN 0.318 nan 8.250 nan 0.000 0.453 10 F N 1.575 121.526 119.950 0.002 0.000 2.365 10 F HA 0.022 4.549 4.527 0.000 0.000 0.300 10 F C 1.228 177.031 175.800 0.005 0.000 1.090 10 F CA 1.388 59.389 58.000 0.002 0.000 1.408 10 F CB 0.119 39.121 39.000 0.003 0.000 1.060 10 F HN 0.188 nan 8.300 nan 0.000 0.534 11 E N -0.775 119.344 120.200 -0.134 0.000 2.276 11 E HA -0.078 4.272 4.350 0.000 0.000 0.193 11 E C 2.221 178.738 176.600 -0.138 0.000 0.983 11 E CA 0.736 57.009 56.400 -0.211 0.000 0.861 11 E CB -0.083 29.565 29.700 -0.086 0.000 0.817 11 E HN 0.395 nan 8.360 nan 0.000 0.485 12 S N 0.413 116.070 115.700 -0.071 0.000 2.488 12 S HA -0.143 4.327 4.470 0.000 0.000 0.246 12 S C 1.706 176.255 174.600 -0.084 0.000 0.992 12 S CA 0.869 59.038 58.200 -0.053 0.000 0.963 12 S CB -0.119 63.069 63.200 -0.021 0.000 0.754 12 S HN 0.182 nan 8.310 nan 0.000 0.519 13 L N -0.271 120.866 121.223 -0.143 0.000 2.435 13 L HA 0.364 4.704 4.340 0.000 0.000 0.195 13 L C 0.842 177.564 176.870 -0.246 0.000 1.072 13 L CA -0.341 54.394 54.840 -0.175 0.000 0.833 13 L CB -0.290 41.677 42.059 -0.154 0.000 1.081 13 L HN 0.217 nan 8.230 nan 0.000 0.485 14 I N 3.417 123.717 120.570 -0.450 0.000 2.728 14 I HA -0.268 3.902 4.170 0.000 0.000 0.127 14 I C 0.406 176.373 176.117 -0.249 0.000 0.882 14 I CA 0.748 61.702 61.300 -0.577 0.000 2.784 14 I CB -2.001 35.726 38.000 -0.456 0.000 0.550 14 I HN 0.165 nan 8.210 nan 0.000 0.353 19 P HA 0.004 nan 4.420 nan 0.000 0.266 19 P C 1.058 178.448 177.300 0.151 0.000 1.193 19 P CA 0.104 63.257 63.100 0.089 0.000 0.770 19 P CB 1.584 33.357 31.700 0.121 0.000 0.836 20 V N 2.442 122.424 119.914 0.114 0.000 2.688 20 V HA -0.212 3.908 4.120 0.000 0.000 0.256 20 V C 2.051 178.221 176.094 0.128 0.000 1.084 20 V CA 2.684 65.049 62.300 0.109 0.000 1.103 20 V CB -0.998 30.871 31.823 0.076 0.000 0.688 20 V HN 0.784 nan 8.190 nan 0.000 0.480 21 S N -1.339 114.443 115.700 0.136 0.000 2.603 21 S HA 0.086 4.556 4.470 0.000 0.000 0.220 21 S C 0.516 175.217 174.600 0.169 0.000 0.967 21 S CA -0.335 57.937 58.200 0.120 0.000 0.920 21 S CB -0.556 62.696 63.200 0.086 0.000 0.773 21 S HN 0.449 nan 8.310 nan 0.000 0.529 22 F N 4.674 124.660 119.950 0.060 0.000 2.543 22 F HA 0.315 4.842 4.527 0.000 0.000 0.375 22 F C 1.106 176.946 175.800 0.067 0.000 1.075 22 F CA -0.123 57.923 58.000 0.077 0.000 1.225 22 F CB 0.485 39.569 39.000 0.141 0.000 1.099 22 F HN 0.235 nan 8.300 nan 0.000 0.561 23 T N 2.166 116.579 114.554 -0.235 0.000 2.881 23 T HA 0.315 4.665 4.350 0.000 0.000 0.278 23 T C 1.130 175.728 174.700 -0.169 0.000 0.982 23 T CA -0.768 61.242 62.100 -0.150 0.000 0.989 23 T CB 1.396 70.177 68.868 -0.146 0.000 1.058 23 T HN 0.682 nan 8.240 nan 0.000 0.529 24 K N 0.121 120.478 120.400 -0.072 0.000 2.097 24 K HA -0.079 4.241 4.320 0.000 0.000 0.205 24 K C 2.349 178.909 176.600 -0.067 0.000 1.050 24 K CA 1.323 57.588 56.287 -0.037 0.000 0.938 24 K CB -0.071 32.420 32.500 -0.014 0.000 0.718 24 K HN 0.683 nan 8.250 nan 0.000 0.442 25 E N 0.943 121.085 120.200 -0.096 0.000 2.051 25 E HA -0.228 4.122 4.350 0.000 0.000 0.192 25 E C 2.174 178.691 176.600 -0.138 0.000 0.991 25 E CA 1.285 57.628 56.400 -0.095 0.000 0.799 25 E CB 0.075 29.721 29.700 -0.090 0.000 0.748 25 E HN 0.318 nan 8.360 nan 0.000 0.449 26 Q N 0.008 119.632 119.800 -0.294 0.000 2.084 26 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 26 Q C 2.359 178.173 176.000 -0.310 0.000 0.978 26 Q CA 1.340 56.860 55.803 -0.471 0.000 0.844 26 Q CB -0.174 27.903 28.738 -1.102 0.000 0.898 26 Q HN 0.076 nan 8.270 nan 0.000 0.426 27 S N 0.081 115.648 115.700 -0.221 0.000 2.359 27 S HA -0.198 4.272 4.470 0.000 0.000 0.224 27 S C 1.981 176.666 174.600 0.142 0.000 1.035 27 S CA 1.207 59.539 58.200 0.221 0.000 1.018 27 S CB -0.227 63.125 63.200 0.253 0.000 0.876 27 S HN 0.478 nan 8.310 nan 0.000 0.448 28 A N 0.698 123.546 122.820 0.046 0.000 1.902 28 A HA -0.146 4.174 4.320 0.000 0.000 0.217 28 A C 2.095 179.697 177.584 0.031 0.000 1.181 28 A CA 1.686 53.741 52.037 0.030 0.000 0.623 28 A CB -0.740 18.258 19.000 -0.004 0.000 0.818 28 A HN 0.704 nan 8.150 nan 0.000 0.443 29 Q N -0.657 119.166 119.800 0.039 0.000 2.119 29 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 29 Q C 2.408 178.538 176.000 0.216 0.000 0.972 29 Q CA 1.278 57.133 55.803 0.087 0.000 0.847 29 Q CB -0.388 28.418 28.738 0.113 0.000 0.903 29 Q HN 0.689 nan 8.270 nan 0.000 0.433 30 A N 1.182 124.143 122.820 0.234 0.000 1.902 30 A HA -0.132 4.188 4.320 0.000 0.000 0.217 30 A C 2.307 180.015 177.584 0.207 0.000 1.181 30 A CA 1.598 53.798 52.037 0.272 0.000 0.623 30 A CB -0.798 18.388 19.000 0.310 0.000 0.818 30 A HN 0.397 nan 8.150 nan 0.000 0.443 31 A N -0.783 122.128 122.820 0.150 0.000 1.933 31 A HA -0.201 4.119 4.320 0.000 0.000 0.218 31 A C 2.117 179.722 177.584 0.034 0.000 1.175 31 A CA 1.708 53.799 52.037 0.091 0.000 0.628 31 A CB -0.531 18.511 19.000 0.070 0.000 0.814 31 A HN 0.652 nan 8.150 nan 0.000 0.444 32 Q N -1.629 118.157 119.800 -0.023 0.000 2.079 32 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 32 Q C 1.917 177.773 176.000 -0.239 0.000 0.974 32 Q CA 1.711 57.409 55.803 -0.175 0.000 0.840 32 Q CB -0.246 28.322 28.738 -0.283 0.000 0.898 32 Q HN 0.883 nan 8.270 nan 0.000 0.430 33 W N 0.995 122.265 121.300 -0.049 0.000 2.388 33 W HA -0.126 4.534 4.660 0.000 0.000 0.294 33 W C 2.142 178.640 176.519 -0.035 0.000 1.212 33 W CA 0.869 58.178 57.345 -0.061 0.000 1.271 33 W CB 0.063 29.505 29.460 -0.030 0.000 1.126 33 W HN 0.251 nan 8.180 nan 0.000 0.535 34 E N 0.567 120.886 120.200 0.199 0.000 2.110 34 E HA -0.238 4.112 4.350 0.000 0.000 0.193 34 E C 2.281 178.933 176.600 0.087 0.000 0.988 34 E CA 1.885 58.363 56.400 0.130 0.000 0.804 34 E CB -0.173 29.578 29.700 0.086 0.000 0.745 34 E HN 0.210 nan 8.360 nan 0.000 0.458 35 S N -0.353 115.367 115.700 0.033 0.000 2.387 35 S HA -0.105 4.365 4.470 0.000 0.000 0.226 35 S C 2.107 176.701 174.600 -0.011 0.000 1.026 35 S CA 1.052 59.255 58.200 0.005 0.000 0.972 35 S CB -0.486 62.700 63.200 -0.022 0.000 0.814 35 S HN 0.160 nan 8.310 nan 0.000 0.477 36 V N 2.408 122.279 119.914 -0.071 0.000 2.282 36 V HA -0.195 3.925 4.120 0.000 0.000 0.249 36 V C 2.622 178.748 176.094 0.053 0.000 1.057 36 V CA 2.106 64.349 62.300 -0.096 0.000 1.032 36 V CB -0.924 30.734 31.823 -0.274 0.000 0.645 36 V HN 0.476 nan 8.190 nan 0.000 0.447 37 L N 0.237 121.528 121.223 0.115 0.000 2.005 37 L HA -0.183 4.157 4.340 0.000 0.000 0.207 37 L C 2.633 179.564 176.870 0.101 0.000 1.072 37 L CA 1.999 56.921 54.840 0.137 0.000 0.744 37 L CB -0.636 41.535 42.059 0.186 0.000 0.895 37 L HN 0.447 nan 8.230 nan 0.000 0.433 38 K N -0.918 119.535 120.400 0.088 0.000 2.280 38 K HA -0.054 4.266 4.320 0.000 0.000 0.202 38 K C 1.581 178.214 176.600 0.054 0.000 1.047 38 K CA 1.327 57.655 56.287 0.069 0.000 0.942 38 K CB -0.647 31.890 32.500 0.062 0.000 0.739 38 K HN -0.035 nan 8.250 nan 0.000 0.457 39 S N -0.064 115.668 115.700 0.053 0.000 2.593 39 S HA 0.210 4.680 4.470 0.000 0.000 0.217 39 S C 1.055 175.690 174.600 0.059 0.000 0.966 39 S CA 0.306 58.535 58.200 0.049 0.000 0.914 39 S CB -0.113 63.114 63.200 0.045 0.000 0.776 39 S HN 0.708 nan 8.310 nan 0.000 0.523 40 G N 1.762 110.603 108.800 0.067 0.000 2.179 40 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 40 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 40 G C 0.252 175.206 174.900 0.090 0.000 1.010 40 G CA 0.215 45.357 45.100 0.070 0.000 0.736 40 G HN 0.557 nan 8.290 nan 0.000 0.513 41 Q N -0.986 118.885 119.800 0.119 0.000 2.211 41 Q HA 0.429 4.769 4.340 0.000 0.000 0.231 41 Q C 2.218 178.383 176.000 0.274 0.000 0.865 41 Q CA -0.057 55.856 55.803 0.183 0.000 0.997 41 Q CB 0.198 29.070 28.738 0.223 0.000 1.101 41 Q HN 0.732 nan 8.270 nan 0.000 0.468 42 I N 0.020 120.714 120.570 0.207 0.000 2.163 42 I HA -0.377 3.793 4.170 0.000 0.000 0.243 42 I C 2.373 178.626 176.117 0.227 0.000 1.085 42 I CA 1.735 63.182 61.300 0.245 0.000 1.347 42 I CB 0.124 38.230 38.000 0.176 0.000 1.044 42 I HN 0.307 nan 8.210 nan 0.000 0.408 43 Q N 1.155 121.041 119.800 0.142 0.000 2.029 43 Q HA -0.194 4.146 4.340 0.000 0.000 0.209 43 Q C -0.742 175.318 176.000 0.100 0.000 0.999 43 Q CA 2.900 58.761 55.803 0.096 0.000 0.857 43 Q CB -1.080 27.695 28.738 0.062 0.000 0.926 43 Q HN 0.415 nan 8.270 nan 0.000 0.415 44 P HA -0.130 nan 4.420 nan 0.000 0.234 44 P C -0.076 177.166 177.300 -0.098 0.000 1.167 44 P CA 1.236 64.326 63.100 -0.018 0.000 0.763 44 P CB -0.010 31.640 31.700 -0.083 0.000 0.835 45 H N -1.022 118.113 119.070 0.108 0.000 2.549 45 H HA 0.253 4.809 4.556 0.000 0.000 0.279 45 H C 1.900 177.361 175.328 0.221 0.000 1.018 45 H CA -0.110 56.025 56.048 0.145 0.000 1.175 45 H CB 0.191 30.049 29.762 0.159 0.000 1.485 45 H HN 0.161 nan 8.280 nan 0.000 0.543 46 L N 0.239 121.609 121.223 0.245 0.000 2.046 46 L HA -0.174 4.166 4.340 0.000 0.000 0.208 46 L C 1.895 178.924 176.870 0.265 0.000 1.077 46 L CA 1.157 56.123 54.840 0.211 0.000 0.747 46 L CB -0.085 42.036 42.059 0.103 0.000 0.896 46 L HN 0.121 nan 8.230 nan 0.000 0.432 47 D N -0.537 120.010 120.400 0.245 0.000 2.144 47 D HA -0.238 4.402 4.640 0.000 0.000 0.199 47 D C 2.080 178.492 176.300 0.186 0.000 0.984 47 D CA 1.047 55.174 54.000 0.211 0.000 0.834 47 D CB -0.082 40.797 40.800 0.132 0.000 0.955 47 D HN 0.382 nan 8.370 nan 0.000 0.465 48 Q N -0.003 119.916 119.800 0.199 0.000 2.079 48 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 48 Q C 2.217 178.389 176.000 0.286 0.000 0.974 48 Q CA 0.725 56.660 55.803 0.219 0.000 0.840 48 Q CB -0.111 28.762 28.738 0.226 0.000 0.898 48 Q HN 0.188 nan 8.270 nan 0.000 0.430 49 L N 1.368 122.803 121.223 0.353 0.000 2.046 49 L HA -0.175 4.165 4.340 0.000 0.000 0.208 49 L C 1.910 178.806 176.870 0.045 0.000 1.077 49 L CA 2.291 57.226 54.840 0.158 0.000 0.747 49 L CB -0.797 41.252 42.059 -0.016 0.000 0.896 49 L HN 0.274 nan 8.230 nan 0.000 0.432 50 N N -0.983 117.804 118.700 0.144 0.000 2.223 50 N HA -0.220 4.520 4.740 0.000 0.000 0.185 50 N C 1.723 177.341 175.510 0.180 0.000 1.016 50 N CA 1.446 54.617 53.050 0.201 0.000 0.863 50 N CB -0.272 38.394 38.487 0.298 0.000 0.983 50 N HN 0.379 nan 8.380 nan 0.000 0.429 51 L N -0.232 121.068 121.223 0.128 0.000 2.109 51 L HA 0.053 4.394 4.340 0.000 0.000 0.207 51 L C 1.941 178.808 176.870 -0.005 0.000 1.086 51 L CA 1.138 56.011 54.840 0.055 0.000 0.760 51 L CB -0.643 41.453 42.059 0.062 0.000 0.910 51 L HN 0.020 nan 8.230 nan 0.000 0.437 52 V N -0.255 119.676 119.914 0.028 0.000 2.295 52 V HA -0.297 3.823 4.120 0.000 0.000 0.246 52 V C 2.500 178.537 176.094 -0.096 0.000 1.049 52 V CA 2.008 64.305 62.300 -0.006 0.000 1.024 52 V CB -0.531 31.326 31.823 0.056 0.000 0.648 52 V HN 0.413 nan 8.190 nan 0.000 0.447 53 L N -0.496 120.650 121.223 -0.129 0.000 2.376 53 L HA -0.091 4.249 4.340 0.000 0.000 0.219 53 L C 2.626 179.404 176.870 -0.154 0.000 1.133 53 L CA 0.993 55.737 54.840 -0.160 0.000 0.816 53 L CB -0.566 41.380 42.059 -0.188 0.000 0.933 53 L HN 0.282 nan 8.230 nan 0.000 0.449 54 R N 0.471 120.796 120.500 -0.291 0.000 2.091 54 R HA -0.178 4.162 4.340 0.000 0.000 0.238 54 R C 1.103 177.215 176.300 -0.314 0.000 1.136 54 R CA 1.921 57.639 56.100 -0.636 0.000 0.959 54 R CB 0.049 29.899 30.300 -0.750 0.000 0.856 54 R HN 0.323 nan 8.270 nan 0.000 0.437 55 D N -0.511 119.767 120.400 -0.204 0.000 2.379 55 D HA 0.104 4.744 4.640 0.000 0.000 0.208 55 D C -0.402 175.828 176.300 -0.117 0.000 1.065 55 D CA 0.337 54.255 54.000 -0.137 0.000 0.848 55 D CB 0.334 41.074 40.800 -0.101 0.000 0.949 55 D HN 0.163 nan 8.370 nan 0.000 0.509 56 N N -0.172 118.448 118.700 -0.133 0.000 2.371 56 N HA 0.115 4.855 4.740 0.000 0.000 0.291 56 N C 0.565 175.954 175.510 -0.203 0.000 1.053 56 N CA -0.127 52.843 53.050 -0.134 0.000 0.870 56 N CB 2.372 40.801 38.487 -0.098 0.000 1.503 56 N HN -0.280 nan 8.380 nan 0.000 0.485 57 T N 1.068 115.453 114.554 -0.281 0.000 2.665 57 T HA -0.038 4.312 4.350 0.000 0.000 0.268 57 T C 0.320 174.591 174.700 -0.715 0.000 1.035 57 T CA 1.673 63.442 62.100 -0.552 0.000 1.151 57 T CB -0.098 68.344 68.868 -0.710 0.000 0.862 57 T HN 0.422 nan 8.240 nan 0.000 0.438 58 F N -1.661 118.263 119.950 -0.043 0.000 2.631 58 F HA 0.505 5.032 4.527 0.000 0.000 0.328 58 F C 1.113 176.855 175.800 -0.097 0.000 1.067 58 F CA -1.180 56.819 58.000 -0.002 0.000 0.969 58 F CB 1.243 40.270 39.000 0.045 0.000 1.332 58 F HN -0.228 nan 8.300 nan 0.000 0.490 59 I N 0.568 121.175 120.570 0.062 0.000 2.315 59 I HA -0.141 4.029 4.170 0.000 0.000 0.248 59 I C 1.014 177.111 176.117 -0.034 0.000 1.117 59 I CA 1.088 62.281 61.300 -0.179 0.000 1.404 59 I CB -0.213 37.535 38.000 -0.420 0.000 1.071 59 I HN 0.282 nan 8.210 nan 0.000 0.419 60 V N 0.334 120.288 119.914 0.067 0.000 3.099 60 V HA 0.171 4.291 4.120 0.000 0.000 0.356 60 V C 0.683 176.825 176.094 0.079 0.000 1.364 60 V CA -0.040 62.318 62.300 0.098 0.000 1.229 60 V CB -0.580 31.350 31.823 0.179 0.000 1.227 60 V HN 0.473 nan 8.190 nan 0.000 0.493 61 S N 0.673 116.417 115.700 0.073 0.000 3.641 61 S HA -0.170 4.300 4.470 0.000 0.000 0.346 61 S C 0.682 175.337 174.600 0.093 0.000 1.074 61 S CA 1.044 59.273 58.200 0.049 0.000 1.026 61 S CB -1.835 61.362 63.200 -0.005 0.000 0.908 61 S HN 0.968 nan 8.310 nan 0.000 0.479 62 T N -1.359 113.309 114.554 0.190 0.000 2.936 62 T HA 0.743 5.093 4.350 0.000 0.000 0.282 62 T C 1.183 176.038 174.700 0.257 0.000 1.003 62 T CA -1.096 61.123 62.100 0.199 0.000 1.005 62 T CB 1.058 70.048 68.868 0.203 0.000 1.097 62 T HN 0.114 nan 8.240 nan 0.000 0.532 63 L N -0.845 120.461 121.223 0.139 0.000 2.509 63 L HA 0.272 4.612 4.340 0.000 0.000 0.222 63 L C -0.262 176.715 176.870 0.178 0.000 1.123 63 L CA 0.417 55.316 54.840 0.098 0.000 0.856 63 L CB -0.045 41.942 42.059 -0.119 0.000 0.985 63 L HN 0.535 nan 8.230 nan 0.000 0.456 64 Y N -0.487 119.843 120.300 0.050 0.000 2.536 64 Y HA 0.445 4.995 4.550 0.000 0.000 0.347 64 Y C -2.166 173.373 175.900 -0.602 0.000 1.000 64 Y CA -4.183 53.782 58.100 -0.224 0.000 1.051 64 Y CB 0.918 39.301 38.460 -0.128 0.000 1.259 64 Y HN -0.240 nan 8.280 nan 0.000 0.468 65 P HA 0.061 nan 4.420 nan 0.000 0.267 65 P C -0.149 176.982 177.300 -0.282 0.000 1.200 65 P CA 0.156 62.800 63.100 -0.759 0.000 0.772 65 P CB 0.720 32.038 31.700 -0.637 0.000 0.855 66 T N -2.837 111.617 114.554 -0.166 0.000 2.937 66 T HA 0.281 4.631 4.350 0.000 0.000 0.283 66 T C 1.488 176.119 174.700 -0.115 0.000 1.012 66 T CA -0.031 61.975 62.100 -0.155 0.000 0.997 66 T CB 0.543 69.315 68.868 -0.160 0.000 1.136 66 T HN 0.356 nan 8.240 nan 0.000 0.551 67 S N -0.059 115.549 115.700 -0.153 0.000 2.419 67 S HA -0.149 4.321 4.470 0.000 0.000 0.235 67 S C 1.830 176.382 174.600 -0.080 0.000 1.019 67 S CA 1.649 59.806 58.200 -0.072 0.000 0.982 67 S CB -1.615 61.511 63.200 -0.123 0.000 0.789 67 S HN 0.793 nan 8.310 nan 0.000 0.490 68 T N 2.449 116.925 114.554 -0.129 0.000 2.746 68 T HA -0.109 4.241 4.350 0.000 0.000 0.267 68 T C 1.430 176.173 174.700 0.071 0.000 1.039 68 T CA 1.590 63.654 62.100 -0.060 0.000 1.142 68 T CB -0.571 68.286 68.868 -0.019 0.000 0.866 68 T HN 0.536 nan 8.240 nan 0.000 0.444 69 D N 0.764 121.236 120.400 0.120 0.000 2.178 69 D HA -0.053 4.587 4.640 0.000 0.000 0.202 69 D C 2.238 178.728 176.300 0.316 0.000 0.974 69 D CA 0.821 55.017 54.000 0.327 0.000 0.841 69 D CB -0.051 40.937 40.800 0.314 0.000 0.953 69 D HN 0.256 nan 8.370 nan 0.000 0.478 70 V N 1.321 121.358 119.914 0.206 0.000 2.270 70 V HA -0.208 3.912 4.120 0.000 0.000 0.245 70 V C 2.260 178.533 176.094 0.299 0.000 1.043 70 V CA 1.444 63.876 62.300 0.219 0.000 1.014 70 V CB -0.731 31.190 31.823 0.165 0.000 0.645 70 V HN 0.301 nan 8.190 nan 0.000 0.447 71 H N -0.357 118.783 119.070 0.117 0.000 2.352 71 H HA -0.125 4.431 4.556 0.000 0.000 0.299 71 H C 2.358 177.764 175.328 0.130 0.000 1.097 71 H CA 1.799 57.909 56.048 0.104 0.000 1.311 71 H CB 0.015 29.830 29.762 0.087 0.000 1.377 71 H HN 0.313 nan 8.280 nan 0.000 0.504 72 V N 0.938 121.036 119.914 0.307 0.000 2.379 72 V HA -0.228 3.892 4.120 0.000 0.000 0.245 72 V C 2.233 178.537 176.094 0.349 0.000 1.044 72 V CA 1.525 63.976 62.300 0.251 0.000 1.036 72 V CB -0.755 31.116 31.823 0.079 0.000 0.664 72 V HN 0.256 nan 8.190 nan 0.000 0.453 73 F N 1.348 121.466 119.950 0.280 0.000 2.161 73 F HA -0.188 4.339 4.527 0.000 0.000 0.300 73 F C 2.382 178.189 175.800 0.011 0.000 1.089 73 F CA 1.974 60.005 58.000 0.051 0.000 1.282 73 F CB -0.270 38.573 39.000 -0.261 0.000 1.010 73 F HN 0.185 nan 8.300 nan 0.000 0.485 74 E N -0.325 119.839 120.200 -0.059 0.000 2.204 74 E HA -0.160 4.190 4.350 0.000 0.000 0.195 74 E C 2.208 178.713 176.600 -0.158 0.000 0.990 74 E CA 1.471 57.775 56.400 -0.160 0.000 0.821 74 E CB -0.075 29.599 29.700 -0.044 0.000 0.750 74 E HN 0.377 nan 8.360 nan 0.000 0.477 75 V N 0.047 119.921 119.914 -0.066 0.000 2.795 75 V HA -0.000 4.120 4.120 0.000 0.000 0.243 75 V C 2.095 178.158 176.094 -0.052 0.000 1.069 75 V CA 1.164 63.442 62.300 -0.036 0.000 1.089 75 V CB 0.090 31.934 31.823 0.036 0.000 0.756 75 V HN 0.206 nan 8.190 nan 0.000 0.471 76 A N 0.317 123.119 122.820 -0.030 0.000 1.872 76 A HA -0.125 4.195 4.320 0.000 0.000 0.214 76 A C 2.106 179.636 177.584 -0.091 0.000 1.187 76 A CA 1.810 53.851 52.037 0.008 0.000 0.614 76 A CB -0.538 18.585 19.000 0.204 0.000 0.826 76 A HN 0.401 nan 8.150 nan 0.000 0.442 77 L N 0.869 121.920 121.223 -0.286 0.000 1.963 77 L HA -0.124 4.216 4.340 0.000 0.000 0.220 77 L C -0.708 176.050 176.870 -0.188 0.000 1.076 77 L CA 2.987 57.624 54.840 -0.339 0.000 0.772 77 L CB -1.302 40.313 42.059 -0.740 0.000 0.892 77 L HN 0.203 nan 8.230 nan 0.000 0.435 78 P HA -0.188 nan 4.420 nan 0.000 0.216 78 P C 2.082 179.341 177.300 -0.067 0.000 1.150 78 P CA 1.380 64.419 63.100 -0.103 0.000 0.837 78 P CB -0.177 31.467 31.700 -0.092 0.000 0.786 79 L N -0.643 120.540 121.223 -0.066 0.000 2.017 79 L HA -0.128 4.212 4.340 0.000 0.000 0.208 79 L C 2.347 179.182 176.870 -0.058 0.000 1.073 79 L CA 1.831 56.642 54.840 -0.049 0.000 0.745 79 L CB -1.251 40.783 42.059 -0.041 0.000 0.894 79 L HN -0.173 nan 8.230 nan 0.000 0.432 80 I N -0.449 120.079 120.570 -0.071 0.000 2.179 80 I HA -0.286 3.884 4.170 0.000 0.000 0.242 80 I C 2.443 178.560 176.117 -0.001 0.000 1.088 80 I CA 1.272 62.533 61.300 -0.064 0.000 1.357 80 I CB -1.175 36.801 38.000 -0.040 0.000 1.051 80 I HN 0.339 nan 8.210 nan 0.000 0.409 81 K N 0.434 120.832 120.400 -0.003 0.000 2.074 81 K HA -0.269 4.051 4.320 0.000 0.000 0.209 81 K C 1.819 178.425 176.600 0.009 0.000 1.048 81 K CA 2.110 58.405 56.287 0.014 0.000 0.926 81 K CB -0.241 32.254 32.500 -0.007 0.000 0.713 81 K HN 0.273 nan 8.250 nan 0.000 0.444 82 D N 0.752 121.149 120.400 -0.006 0.000 2.117 82 D HA -0.118 4.522 4.640 0.000 0.000 0.198 82 D C 1.835 178.139 176.300 0.005 0.000 0.982 82 D CA 0.976 54.974 54.000 -0.003 0.000 0.828 82 D CB 0.029 40.823 40.800 -0.009 0.000 0.967 82 D HN 0.073 nan 8.370 nan 0.000 0.464 83 L N -0.220 121.007 121.223 0.007 0.000 2.017 83 L HA -0.127 4.213 4.340 0.000 0.000 0.208 83 L C 2.631 179.523 176.870 0.037 0.000 1.073 83 L CA 0.716 55.574 54.840 0.029 0.000 0.745 83 L CB -0.568 41.510 42.059 0.032 0.000 0.894 83 L HN 0.034 nan 8.230 nan 0.000 0.432 84 V N 0.304 120.242 119.914 0.039 0.000 2.392 84 V HA -0.304 3.816 4.120 0.000 0.000 0.249 84 V C 2.760 178.844 176.094 -0.016 0.000 1.059 84 V CA 1.836 64.140 62.300 0.006 0.000 1.051 84 V CB -0.936 30.918 31.823 0.052 0.000 0.658 84 V HN 0.485 nan 8.190 nan 0.000 0.455 85 A N 0.543 123.363 122.820 0.002 0.000 1.873 85 A HA -0.154 4.166 4.320 0.000 0.000 0.215 85 A C 2.347 179.927 177.584 -0.006 0.000 1.186 85 A CA 1.998 54.033 52.037 -0.003 0.000 0.616 85 A CB -0.574 18.427 19.000 0.002 0.000 0.823 85 A HN 0.687 nan 8.150 nan 0.000 0.442 86 S N -0.610 115.090 115.700 -0.000 0.000 2.634 86 S HA 0.204 4.674 4.470 0.000 0.000 0.221 86 S C 0.758 175.359 174.600 0.002 0.000 0.952 86 S CA 0.469 58.670 58.200 0.002 0.000 0.930 86 S CB -0.665 62.539 63.200 0.007 0.000 0.780 86 S HN 0.500 nan 8.310 nan 0.000 0.498 87 S N 1.210 116.907 115.700 -0.005 0.000 2.572 87 S HA 0.247 4.717 4.470 0.000 0.000 0.279 87 S C 1.095 175.685 174.600 -0.017 0.000 1.341 87 S CA -0.528 57.668 58.200 -0.008 0.000 1.043 87 S CB 0.523 63.705 63.200 -0.030 0.000 0.887 87 S HN 0.305 nan 8.310 nan 0.000 0.516 88 K N 1.998 122.391 120.400 -0.012 0.000 2.305 88 K HA 0.172 4.492 4.320 0.000 0.000 0.199 88 K C -0.109 176.475 176.600 -0.027 0.000 1.047 88 K CA 0.607 56.884 56.287 -0.016 0.000 0.976 88 K CB -0.424 32.071 32.500 -0.009 0.000 0.765 88 K HN 0.781 nan 8.250 nan 0.000 0.474 89 D N -1.065 119.312 120.400 -0.038 0.000 2.738 89 D HA 0.109 4.749 4.640 0.000 0.000 0.218 89 D C 0.544 176.791 176.300 -0.089 0.000 1.345 89 D CA -0.240 53.728 54.000 -0.053 0.000 0.943 89 D CB 1.529 42.306 40.800 -0.039 0.000 1.514 89 D HN -0.319 nan 8.370 nan 0.000 0.585 90 V N 4.311 124.143 119.914 -0.137 0.000 2.453 90 V HA -0.110 4.010 4.120 0.000 0.000 0.247 90 V C 2.369 178.273 176.094 -0.317 0.000 1.048 90 V CA 1.528 63.662 62.300 -0.278 0.000 1.049 90 V CB -0.400 31.219 31.823 -0.341 0.000 0.672 90 V HN 0.618 nan 8.190 nan 0.000 0.457 91 K N 0.424 120.730 120.400 -0.157 0.000 2.097 91 K HA -0.173 4.147 4.320 0.000 0.000 0.206 91 K C 2.254 178.844 176.600 -0.016 0.000 1.049 91 K CA 1.808 58.068 56.287 -0.046 0.000 0.933 91 K CB -0.169 32.331 32.500 0.000 0.000 0.717 91 K HN 0.451 nan 8.250 nan 0.000 0.442 92 S N 0.045 115.719 115.700 -0.044 0.000 2.383 92 S HA -0.098 4.372 4.470 0.000 0.000 0.227 92 S C 1.799 176.369 174.600 -0.048 0.000 1.026 92 S CA 1.631 59.806 58.200 -0.040 0.000 0.981 92 S CB -0.277 62.897 63.200 -0.043 0.000 0.818 92 S HN 0.443 nan 8.310 nan 0.000 0.472 93 T N 1.292 115.822 114.554 -0.040 0.000 2.674 93 T HA -0.070 4.280 4.350 0.000 0.000 0.265 93 T C 1.468 176.272 174.700 0.174 0.000 1.039 93 T CA 1.194 63.321 62.100 0.044 0.000 1.150 93 T CB -0.603 68.300 68.868 0.058 0.000 0.864 93 T HN 0.493 nan 8.240 nan 0.000 0.427 94 Y N 1.300 121.636 120.300 0.061 0.000 2.151 94 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 94 Y C 3.070 178.964 175.900 -0.009 0.000 1.166 94 Y CA 0.778 58.910 58.100 0.054 0.000 1.163 94 Y CB -0.486 37.996 38.460 0.038 0.000 0.974 94 Y HN 0.209 nan 8.280 nan 0.000 0.511 95 T N -1.243 113.377 114.554 0.109 0.000 2.951 95 T HA -0.111 4.239 4.350 0.000 0.000 0.268 95 T C 1.675 176.314 174.700 -0.102 0.000 1.073 95 T CA 1.556 63.655 62.100 -0.002 0.000 1.134 95 T CB -0.238 68.626 68.868 -0.008 0.000 0.884 95 T HN 0.334 nan 8.240 nan 0.000 0.479 96 T N 0.518 114.956 114.554 -0.193 0.000 3.023 96 T HA 0.036 4.386 4.350 0.000 0.000 0.266 96 T C 0.387 174.746 174.700 -0.569 0.000 1.093 96 T CA 0.742 62.581 62.100 -0.434 0.000 1.129 96 T CB -0.164 68.317 68.868 -0.645 0.000 0.899 96 T HN 0.533 nan 8.240 nan 0.000 0.491 97 Y N 0.413 120.726 120.300 0.022 0.000 2.669 97 Y HA 0.397 4.947 4.550 0.000 0.000 0.302 97 Y C 1.618 177.483 175.900 -0.058 0.000 1.000 97 Y CA -0.957 57.153 58.100 0.017 0.000 1.222 97 Y CB 0.273 38.784 38.460 0.085 0.000 1.209 97 Y HN -0.130 nan 8.280 nan 0.000 0.571 98 R N -0.043 120.369 120.500 -0.147 0.000 2.105 98 R HA -0.159 4.181 4.340 0.000 0.000 0.239 98 R C 1.054 177.219 176.300 -0.225 0.000 1.135 98 R CA 1.562 57.505 56.100 -0.262 0.000 0.967 98 R CB -0.189 29.834 30.300 -0.460 0.000 0.861 98 R HN 0.596 nan 8.270 nan 0.000 0.442 99 H N -0.116 119.020 119.070 0.110 0.000 2.431 99 H HA 0.101 4.657 4.556 0.000 0.000 0.295 99 H C 2.326 177.734 175.328 0.133 0.000 1.038 99 H CA 0.576 56.675 56.048 0.084 0.000 1.360 99 H CB -0.208 29.574 29.762 0.033 0.000 1.433 99 H HN 0.123 nan 8.280 nan 0.000 0.536 100 I N 1.073 121.785 120.570 0.236 0.000 2.264 100 I HA -0.265 3.905 4.170 0.000 0.000 0.248 100 I C 2.402 178.737 176.117 0.364 0.000 1.111 100 I CA 1.048 62.527 61.300 0.298 0.000 1.382 100 I CB -0.241 37.905 38.000 0.243 0.000 1.060 100 I HN 0.106 nan 8.210 nan 0.000 0.418 101 L N 0.049 121.406 121.223 0.223 0.000 2.056 101 L HA -0.201 4.139 4.340 0.000 0.000 0.207 101 L C 2.789 179.745 176.870 0.144 0.000 1.078 101 L CA 1.157 56.083 54.840 0.144 0.000 0.749 101 L CB -0.614 41.457 42.059 0.021 0.000 0.901 101 L HN 0.243 nan 8.230 nan 0.000 0.433 102 R N -0.206 120.385 120.500 0.153 0.000 2.094 102 R HA -0.280 4.060 4.340 0.000 0.000 0.239 102 R C 2.281 178.726 176.300 0.241 0.000 1.137 102 R CA 2.583 58.779 56.100 0.160 0.000 0.943 102 R CB -0.563 29.830 30.300 0.155 0.000 0.850 102 R HN 0.462 nan 8.270 nan 0.000 0.433 103 W N 0.840 122.188 121.300 0.080 0.000 2.418 103 W HA -0.043 4.617 4.660 0.000 0.000 0.292 103 W C 1.714 178.330 176.519 0.162 0.000 1.213 103 W CA 1.018 58.423 57.345 0.101 0.000 1.283 103 W CB -0.214 29.287 29.460 0.068 0.000 1.119 103 W HN 0.044 nan 8.180 nan 0.000 0.542 104 I N 0.809 121.513 120.570 0.223 0.000 2.226 104 I HA -0.307 3.863 4.170 0.000 0.000 0.245 104 I C 2.255 178.395 176.117 0.040 0.000 1.100 104 I CA 2.063 63.422 61.300 0.098 0.000 1.374 104 I CB -0.665 37.481 38.000 0.244 0.000 1.057 104 I HN -0.015 nan 8.210 nan 0.000 0.413 105 D N 0.297 120.737 120.400 0.066 0.000 2.104 105 D HA -0.300 4.341 4.640 0.000 0.000 0.194 105 D C 2.117 178.406 176.300 -0.019 0.000 0.994 105 D CA 1.663 55.678 54.000 0.024 0.000 0.830 105 D CB -0.265 40.557 40.800 0.037 0.000 0.959 105 D HN 0.384 nan 8.370 nan 0.000 0.452 106 Y N 0.080 120.323 120.300 -0.095 0.000 2.097 106 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 106 Y C 2.286 178.031 175.900 -0.257 0.000 1.152 106 Y CA 1.935 59.968 58.100 -0.110 0.000 1.136 106 Y CB -0.189 38.264 38.460 -0.013 0.000 0.975 106 Y HN -0.041 nan 8.280 nan 0.000 0.498 107 M N 0.587 120.033 119.600 -0.257 0.000 2.117 107 M HA -0.245 4.235 4.480 0.000 0.000 0.262 107 M C 2.265 178.066 176.300 -0.830 0.000 1.065 107 M CA 2.149 56.996 55.300 -0.754 0.000 1.114 107 M CB -1.442 30.180 32.600 -1.630 0.000 1.361 107 M HN 0.610 nan 8.290 nan 0.000 0.408 108 Q N -0.558 118.920 119.800 -0.535 0.000 2.230 108 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 108 Q C 1.513 177.416 176.000 -0.162 0.000 0.963 108 Q CA 1.163 56.873 55.803 -0.154 0.000 0.866 108 Q CB -0.368 28.455 28.738 0.142 0.000 0.931 108 Q HN 0.529 nan 8.270 nan 0.000 0.452 109 N N 0.742 119.310 118.700 -0.220 0.000 2.135 109 N HA -0.100 4.640 4.740 0.000 0.000 0.186 109 N C 1.949 177.296 175.510 -0.271 0.000 1.027 109 N CA 1.155 54.073 53.050 -0.220 0.000 0.849 109 N CB -0.055 38.289 38.487 -0.238 0.000 1.002 109 N HN 0.234 nan 8.380 nan 0.000 0.425 110 L N 1.742 122.730 121.223 -0.393 0.000 1.989 110 L HA -0.079 4.261 4.340 0.000 0.000 0.211 110 L C 1.762 178.481 176.870 -0.252 0.000 1.071 110 L CA 1.559 56.178 54.840 -0.368 0.000 0.749 110 L CB -0.504 41.302 42.059 -0.422 0.000 0.890 110 L HN 0.101 nan 8.230 nan 0.000 0.431 111 L N -0.258 120.810 121.223 -0.258 0.000 2.645 111 L HA 0.036 4.376 4.340 0.000 0.000 0.235 111 L C 0.462 177.267 176.870 -0.107 0.000 1.150 111 L CA 0.098 54.834 54.840 -0.172 0.000 0.911 111 L CB -0.795 41.158 42.059 -0.176 0.000 1.077 111 L HN 0.377 nan 8.230 nan 0.000 0.438 112 E N -0.263 119.867 120.200 -0.116 0.000 2.238 112 E HA -0.195 4.155 4.350 0.000 0.000 0.219 112 E C -0.013 176.563 176.600 -0.040 0.000 1.275 112 E CA -0.080 56.273 56.400 -0.077 0.000 0.714 112 E CB -1.110 28.547 29.700 -0.071 0.000 1.154 112 E HN 0.162 nan 8.360 nan 0.000 0.363 113 V N 1.539 121.443 119.914 -0.018 0.000 2.788 113 V HA -0.072 4.048 4.120 0.000 0.000 0.307 113 V C 1.117 177.213 176.094 0.003 0.000 1.069 113 V CA 0.805 63.119 62.300 0.024 0.000 1.173 113 V CB 1.254 33.133 31.823 0.093 0.000 0.925 113 V HN 0.509 nan 8.190 nan 0.000 0.492 114 S N 3.659 119.360 115.700 0.002 0.000 2.552 114 S HA 0.001 4.471 4.470 0.000 0.000 0.289 114 S C 0.674 175.273 174.600 -0.003 0.000 1.304 114 S CA 0.184 58.381 58.200 -0.005 0.000 1.063 114 S CB 0.737 63.933 63.200 -0.007 0.000 0.848 114 S HN 1.041 nan 8.310 nan 0.000 0.499 115 S N 3.582 119.278 115.700 -0.007 0.000 3.570 115 S HA 0.273 4.743 4.470 0.000 0.000 0.259 115 S C 0.637 175.236 174.600 -0.002 0.000 1.150 115 S CA 0.459 58.656 58.200 -0.005 0.000 1.139 115 S CB -1.583 61.612 63.200 -0.008 0.000 1.624 115 S HN 0.921 nan 8.310 nan 0.000 0.525 116 T N 2.042 116.596 114.554 0.001 0.000 3.994 116 T HA -0.048 4.302 4.350 0.000 0.000 0.343 116 T C 0.546 175.245 174.700 -0.001 0.000 0.860 116 T CA 0.090 62.190 62.100 0.000 0.000 1.249 116 T CB -1.035 67.831 68.868 -0.003 0.000 0.957 116 T HN 0.432 nan 8.240 nan 0.000 0.533 117 D N 1.693 122.091 120.400 -0.003 0.000 2.224 117 D HA 0.137 4.777 4.640 0.000 0.000 0.205 117 D C 0.961 177.260 176.300 -0.003 0.000 0.965 117 D CA 0.816 54.810 54.000 -0.009 0.000 0.852 117 D CB 0.044 40.836 40.800 -0.012 0.000 0.947 117 D HN 0.420 nan 8.370 nan 0.000 0.494 118 K N 0.414 120.821 120.400 0.012 0.000 2.455 118 K HA 0.008 4.328 4.320 0.000 0.000 0.269 118 K C -0.025 176.591 176.600 0.026 0.000 0.972 118 K CA -0.291 56.012 56.287 0.027 0.000 0.938 118 K CB 0.665 33.178 32.500 0.021 0.000 0.931 118 K HN -0.003 nan 8.250 nan 0.000 0.507 119 L N 2.489 123.735 121.223 0.039 0.000 2.307 119 L HA 0.133 4.473 4.340 0.000 0.000 0.282 119 L C -0.029 176.868 176.870 0.045 0.000 1.051 119 L CA 0.275 55.144 54.840 0.048 0.000 0.804 119 L CB 0.639 42.733 42.059 0.058 0.000 1.197 119 L HN 0.819 nan 8.230 nan 0.000 0.431 120 E N 4.604 124.846 120.200 0.071 0.000 2.406 120 E HA 0.503 4.853 4.350 0.000 0.000 0.258 120 E C -0.068 176.549 176.600 0.029 0.000 1.043 120 E CA 0.836 57.281 56.400 0.074 0.000 0.929 120 E CB -0.420 29.355 29.700 0.125 0.000 0.969 120 E HN 1.199 nan 8.360 nan 0.000 0.462 121 I N 0.000 120.556 120.570 -0.023 0.000 2.984 121 I HA 0.000 4.170 4.170 0.000 0.000 0.288 121 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 121 I CB 0.000 37.834 38.000 -0.276 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494