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 3ofc_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.470 32.600 -0.216 0.000 1.302 2 R N 0.170 120.670 120.500 -0.001 0.000 2.851 2 R HA -0.086 4.254 4.340 0.000 0.000 0.476 2 R C -0.974 175.425 176.300 0.164 0.000 0.540 2 R CA 0.770 56.914 56.100 0.074 0.000 1.384 2 R CB -1.567 28.780 30.300 0.078 0.000 2.051 2 R HN 0.620 nan 8.270 nan 0.000 0.360 3 H N 2.691 121.757 119.070 -0.007 0.000 3.342 3 H HA 0.076 4.632 4.556 0.000 0.000 0.233 3 H C 1.039 176.362 175.328 -0.009 0.000 0.967 3 H CA 1.102 57.145 56.048 -0.008 0.000 1.404 3 H CB 0.106 29.864 29.762 -0.006 0.000 1.560 3 H HN 0.103 nan 8.280 nan 0.000 0.510 4 R N 0.220 120.765 120.500 0.075 0.000 3.804 4 R HA -0.171 4.170 4.340 0.000 0.000 0.459 4 R C -0.238 176.075 176.300 0.023 0.000 1.009 4 R CA 0.492 56.610 56.100 0.029 0.000 1.210 4 R CB -1.557 28.760 30.300 0.027 0.000 1.860 4 R HN 0.519 nan 8.270 nan 0.000 0.526 5 K N 1.669 122.088 120.400 0.031 0.000 2.185 5 K HA 0.375 4.695 4.320 0.000 0.000 0.271 5 K C 0.539 177.139 176.600 0.001 0.000 1.013 5 K CA 0.125 56.420 56.287 0.014 0.000 0.943 5 K CB 1.022 33.531 32.500 0.016 0.000 0.998 5 K HN 0.190 nan 8.250 nan 0.000 0.468 6 S N -0.015 115.678 115.700 -0.011 0.000 2.532 6 S HA 0.833 5.303 4.470 0.000 0.000 0.301 6 S C -0.212 174.369 174.600 -0.031 0.000 1.083 6 S CA -0.856 57.331 58.200 -0.023 0.000 1.025 6 S CB 1.818 64.999 63.200 -0.031 0.000 1.056 6 S HN 0.883 nan 8.310 nan 0.000 0.494 7 G N 1.353 110.129 108.800 -0.039 0.000 2.693 7 G HA2 0.105 4.065 3.960 0.000 0.000 0.290 7 G HA3 0.105 4.065 3.960 0.000 0.000 0.290 7 G C -1.047 173.833 174.900 -0.034 0.000 1.378 7 G CA -1.211 43.858 45.100 -0.051 0.000 1.120 7 G HN 0.771 nan 8.290 nan 0.000 0.609 8 R N 1.363 121.838 120.500 -0.041 0.000 2.267 8 R HA 0.286 4.626 4.340 0.000 0.000 0.319 8 R C 1.732 178.042 176.300 0.016 0.000 1.067 8 R CA -0.174 55.922 56.100 -0.006 0.000 0.936 8 R CB 0.796 31.102 30.300 0.010 0.000 1.006 8 R HN 0.738 nan 8.270 nan 0.000 0.452 9 Q N 4.308 124.117 119.800 0.015 0.000 2.230 9 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 9 Q C 0.186 176.202 176.000 0.027 0.000 0.963 9 Q CA 0.619 56.433 55.803 0.019 0.000 0.866 9 Q CB 0.276 29.018 28.738 0.007 0.000 0.931 9 Q HN 0.561 nan 8.270 nan 0.000 0.452 10 L N 1.895 123.134 121.223 0.027 0.000 3.678 10 L HA -0.285 4.055 4.340 0.000 0.000 0.425 10 L C -0.556 176.292 176.870 -0.037 0.000 1.240 10 L CA 1.675 56.524 54.840 0.014 0.000 0.876 10 L CB -2.950 39.150 42.059 0.068 0.000 1.766 10 L HN 0.643 nan 8.230 nan 0.000 0.917 11 N N -0.573 118.108 118.700 -0.031 0.000 2.708 11 N HA -0.251 4.489 4.740 0.000 0.000 0.251 11 N C 0.712 176.176 175.510 -0.076 0.000 1.017 11 N CA 1.389 54.412 53.050 -0.045 0.000 0.742 11 N CB -0.059 38.401 38.487 -0.045 0.000 0.943 11 N HN 0.598 nan 8.380 nan 0.000 0.539 12 R N -0.609 119.850 120.500 -0.068 0.000 3.015 12 R HA 0.442 4.782 4.340 0.000 0.000 0.258 12 R C -1.185 175.106 176.300 -0.014 0.000 1.172 12 R CA -0.874 55.170 56.100 -0.093 0.000 1.003 12 R CB 0.794 30.973 30.300 -0.201 0.000 1.326 12 R HN 0.185 nan 8.270 nan 0.000 0.449 13 N N -0.811 117.904 118.700 0.025 0.000 2.260 13 N HA 0.162 4.902 4.740 0.000 0.000 0.293 13 N C -0.211 175.342 175.510 0.072 0.000 1.058 13 N CA -0.551 52.528 53.050 0.047 0.000 0.824 13 N CB 1.960 40.478 38.487 0.051 0.000 1.551 13 N HN 0.423 nan 8.380 nan 0.000 0.475 14 S N 1.580 117.314 115.700 0.057 0.000 2.412 14 S HA -0.344 4.126 4.470 0.000 0.000 0.311 14 S C 1.614 176.266 174.600 0.088 0.000 1.182 14 S CA 2.974 61.211 58.200 0.062 0.000 1.365 14 S CB -0.746 62.478 63.200 0.041 0.000 1.295 14 S HN 0.802 nan 8.310 nan 0.000 0.463 15 S N 0.449 116.196 115.700 0.078 0.000 2.460 15 S HA -0.324 4.146 4.470 0.000 0.000 0.241 15 S C 1.551 176.228 174.600 0.129 0.000 1.051 15 S CA 2.049 60.297 58.200 0.079 0.000 1.223 15 S CB -1.332 61.903 63.200 0.057 0.000 1.160 15 S HN 0.753 nan 8.310 nan 0.000 0.424 16 H N 1.940 121.022 119.070 0.020 0.000 2.267 16 H HA -0.184 4.372 4.556 0.000 0.000 0.291 16 H C 2.611 177.955 175.328 0.026 0.000 1.094 16 H CA 1.972 58.026 56.048 0.010 0.000 1.227 16 H CB -0.010 29.752 29.762 0.000 0.000 1.351 16 H HN 0.219 nan 8.280 nan 0.000 0.483 17 R N -0.073 120.561 120.500 0.223 0.000 2.143 17 R HA -0.279 4.061 4.340 0.000 0.000 0.239 17 R C 2.659 179.148 176.300 0.315 0.000 1.126 17 R CA 2.211 58.450 56.100 0.233 0.000 0.927 17 R CB -0.645 29.787 30.300 0.221 0.000 0.860 17 R HN 0.588 nan 8.270 nan 0.000 0.433 18 Q N 0.372 120.307 119.800 0.226 0.000 2.135 18 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 18 Q C 1.968 178.059 176.000 0.151 0.000 0.981 18 Q CA 1.722 57.638 55.803 0.188 0.000 0.856 18 Q CB -0.111 28.689 28.738 0.102 0.000 0.902 18 Q HN 0.386 nan 8.270 nan 0.000 0.425 19 A N 2.021 124.906 122.820 0.110 0.000 1.834 19 A HA -0.275 4.045 4.320 0.000 0.000 0.216 19 A C 2.252 179.866 177.584 0.049 0.000 1.203 19 A CA 2.204 54.271 52.037 0.050 0.000 0.621 19 A CB -1.101 17.897 19.000 -0.003 0.000 0.841 19 A HN 0.759 nan 8.150 nan 0.000 0.446 20 M N -1.952 117.680 119.600 0.052 0.000 2.082 20 M HA -0.161 4.319 4.480 0.000 0.000 0.258 20 M C 1.923 178.150 176.300 -0.122 0.000 1.069 20 M CA 2.386 57.646 55.300 -0.067 0.000 1.102 20 M CB -0.770 31.743 32.600 -0.146 0.000 1.336 20 M HN 0.216 nan 8.290 nan 0.000 0.404 21 F N 0.333 120.300 119.950 0.029 0.000 2.494 21 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 21 F C 2.611 178.412 175.800 0.003 0.000 1.106 21 F CA 0.981 58.987 58.000 0.010 0.000 1.452 21 F CB -0.297 38.706 39.000 0.005 0.000 1.085 21 F HN 0.194 nan 8.300 nan 0.000 0.569 22 R N 0.618 121.197 120.500 0.131 0.000 2.052 22 R HA -0.083 4.257 4.340 0.000 0.000 0.224 22 R C 2.028 178.351 176.300 0.037 0.000 1.165 22 R CA 1.447 57.587 56.100 0.065 0.000 0.939 22 R CB -0.436 29.881 30.300 0.027 0.000 0.834 22 R HN 0.259 nan 8.270 nan 0.000 0.435 23 N N 0.274 118.981 118.700 0.011 0.000 2.334 23 N HA -0.243 4.497 4.740 0.000 0.000 0.187 23 N C 1.744 177.256 175.510 0.004 0.000 1.016 23 N CA 1.273 54.323 53.050 0.000 0.000 0.879 23 N CB -0.064 38.411 38.487 -0.019 0.000 0.965 23 N HN 0.299 nan 8.380 nan 0.000 0.438 24 M N 0.813 120.414 119.600 0.001 0.000 2.216 24 M HA 0.025 4.505 4.480 0.000 0.000 0.264 24 M C 2.269 178.602 176.300 0.055 0.000 1.080 24 M CA 0.862 56.166 55.300 0.006 0.000 1.153 24 M CB 0.043 32.624 32.600 -0.030 0.000 1.356 24 M HN 0.113 nan 8.290 nan 0.000 0.432 25 A N 0.093 122.962 122.820 0.083 0.000 1.978 25 A HA -0.089 4.231 4.320 0.000 0.000 0.220 25 A C 2.161 179.782 177.584 0.061 0.000 1.170 25 A CA 1.930 54.013 52.037 0.076 0.000 0.636 25 A CB -1.620 17.424 19.000 0.073 0.000 0.810 25 A HN 0.633 nan 8.150 nan 0.000 0.448 26 G N -1.049 107.784 108.800 0.054 0.000 2.414 26 G HA2 -0.111 3.849 3.960 0.000 0.000 0.215 26 G HA3 -0.111 3.849 3.960 0.000 0.000 0.215 26 G C 1.839 176.793 174.900 0.090 0.000 1.188 26 G CA 1.173 46.307 45.100 0.057 0.000 0.783 26 G HN 0.476 nan 8.290 nan 0.000 0.537 27 S N 0.186 115.942 115.700 0.093 0.000 2.368 27 S HA -0.105 4.365 4.470 0.000 0.000 0.225 27 S C 2.168 176.882 174.600 0.189 0.000 1.030 27 S CA 1.134 59.425 58.200 0.150 0.000 0.999 27 S CB -0.289 62.933 63.200 0.036 0.000 0.844 27 S HN 0.258 nan 8.310 nan 0.000 0.459 28 L N 1.928 123.219 121.223 0.113 0.000 1.961 28 L HA -0.060 4.280 4.340 0.000 0.000 0.210 28 L C 2.255 179.200 176.870 0.125 0.000 1.072 28 L CA 1.739 56.647 54.840 0.113 0.000 0.749 28 L CB -1.112 40.998 42.059 0.085 0.000 0.889 28 L HN 0.128 nan 8.230 nan 0.000 0.432 29 V N 0.452 120.424 119.914 0.096 0.000 2.277 29 V HA -0.404 3.716 4.120 0.000 0.000 0.253 29 V C 2.828 178.969 176.094 0.079 0.000 1.067 29 V CA 2.465 64.813 62.300 0.080 0.000 1.047 29 V CB -0.836 31.021 31.823 0.057 0.000 0.649 29 V HN 0.628 nan 8.190 nan 0.000 0.447 30 R N -0.324 120.230 120.500 0.089 0.000 2.082 30 R HA -0.188 4.152 4.340 0.000 0.000 0.228 30 R C 2.232 178.515 176.300 -0.029 0.000 1.140 30 R CA 2.404 58.514 56.100 0.017 0.000 0.920 30 R CB -0.403 29.902 30.300 0.009 0.000 0.828 30 R HN 0.640 nan 8.270 nan 0.000 0.430 31 H N 0.011 119.104 119.070 0.038 0.000 2.551 31 H HA 0.170 4.726 4.556 -0.000 0.000 0.266 31 H C 0.332 175.687 175.328 0.045 0.000 0.964 31 H CA 0.963 57.035 56.048 0.039 0.000 1.180 31 H CB 0.427 30.212 29.762 0.040 0.000 1.408 31 H HN 0.451 nan 8.280 nan 0.000 0.563 32 E N -1.361 118.941 120.200 0.169 0.000 3.991 32 E HA -0.233 4.117 4.350 0.000 0.000 0.331 32 E C -0.581 176.093 176.600 0.124 0.000 0.628 32 E CA 1.308 57.786 56.400 0.130 0.000 1.192 32 E CB -1.502 28.259 29.700 0.102 0.000 1.683 32 E HN 0.371 nan 8.360 nan 0.000 0.416 33 I N 0.498 121.149 120.570 0.136 0.000 2.656 33 I HA 0.521 4.691 4.170 0.000 0.000 0.292 33 I C -0.242 175.944 176.117 0.115 0.000 1.144 33 I CA -0.880 60.492 61.300 0.119 0.000 1.038 33 I CB 1.846 39.900 38.000 0.091 0.000 1.244 33 I HN 0.146 nan 8.210 nan 0.000 0.420 34 I N 0.689 121.330 120.570 0.118 0.000 2.913 34 I HA 0.603 4.773 4.170 0.000 0.000 0.302 34 I C -1.032 175.132 176.117 0.078 0.000 1.246 34 I CA -0.938 60.401 61.300 0.066 0.000 1.010 34 I CB 2.216 40.208 38.000 -0.014 0.000 1.259 34 I HN 0.515 nan 8.210 nan 0.000 0.434 35 K N 2.667 123.053 120.400 -0.023 0.000 2.156 35 K HA 0.713 5.033 4.320 0.000 0.000 0.271 35 K C -0.951 175.548 176.600 -0.168 0.000 0.995 35 K CA 0.018 56.166 56.287 -0.233 0.000 0.890 35 K CB 1.642 33.877 32.500 -0.442 0.000 1.073 35 K HN 0.931 nan 8.250 nan 0.000 0.454 36 T N 0.581 115.031 114.554 -0.174 0.000 2.693 36 T HA 0.186 4.536 4.350 0.000 0.000 0.304 36 T C -1.096 173.525 174.700 -0.133 0.000 1.471 36 T CA -0.496 61.526 62.100 -0.130 0.000 0.993 36 T CB 0.955 69.770 68.868 -0.089 0.000 1.554 36 T HN 0.784 nan 8.240 nan 0.000 0.496 37 T N 1.507 115.995 114.554 -0.109 0.000 2.903 37 T HA 0.231 4.581 4.350 0.000 0.000 0.314 37 T C 1.425 176.074 174.700 -0.084 0.000 1.078 37 T CA -0.454 61.583 62.100 -0.105 0.000 1.114 37 T CB 0.460 69.278 68.868 -0.083 0.000 0.987 37 T HN 0.419 nan 8.240 nan 0.000 0.548 38 L N 3.150 124.314 121.223 -0.097 0.000 2.017 38 L HA 0.183 4.523 4.340 0.000 0.000 0.208 38 L C -0.854 175.998 176.870 -0.030 0.000 1.073 38 L CA 1.311 56.107 54.840 -0.073 0.000 0.745 38 L CB -2.091 39.910 42.059 -0.097 0.000 0.894 38 L HN 0.549 nan 8.230 nan 0.000 0.432 39 P HA -0.143 nan 4.420 nan 0.000 0.218 39 P C 1.504 178.843 177.300 0.065 0.000 1.149 39 P CA 1.552 64.658 63.100 0.011 0.000 0.817 39 P CB 0.061 31.765 31.700 0.006 0.000 0.785 40 K N -0.215 120.223 120.400 0.063 0.000 1.985 40 K HA -0.120 4.200 4.320 0.000 0.000 0.210 40 K C 2.194 178.891 176.600 0.161 0.000 1.047 40 K CA 1.635 58.003 56.287 0.135 0.000 0.932 40 K CB -0.956 31.536 32.500 -0.013 0.000 0.716 40 K HN -0.039 nan 8.250 nan 0.000 0.439 41 A N 1.734 124.590 122.820 0.061 0.000 1.881 41 A HA -0.331 3.989 4.320 0.000 0.000 0.219 41 A C 2.004 179.625 177.584 0.060 0.000 1.215 41 A CA 2.306 54.375 52.037 0.053 0.000 0.648 41 A CB -0.697 18.309 19.000 0.009 0.000 0.832 41 A HN 0.266 nan 8.150 nan 0.000 0.455 42 K N -0.929 119.492 120.400 0.034 0.000 2.127 42 K HA -0.199 4.121 4.320 0.000 0.000 0.208 42 K C 2.069 178.671 176.600 0.003 0.000 1.047 42 K CA 1.841 58.135 56.287 0.012 0.000 0.927 42 K CB -0.099 32.400 32.500 -0.001 0.000 0.716 42 K HN 0.607 nan 8.250 nan 0.000 0.450 43 E N 0.072 120.289 120.200 0.029 0.000 2.140 43 E HA -0.108 4.242 4.350 0.000 0.000 0.191 43 E C 1.901 178.437 176.600 -0.106 0.000 0.973 43 E CA 0.265 56.616 56.400 -0.081 0.000 0.829 43 E CB -0.004 29.602 29.700 -0.157 0.000 0.781 43 E HN 0.120 nan 8.360 nan 0.000 0.466 44 L N 2.095 123.399 121.223 0.134 0.000 2.103 44 L HA -0.247 4.093 4.340 0.000 0.000 0.215 44 L C 2.147 179.042 176.870 0.041 0.000 1.080 44 L CA 1.696 56.642 54.840 0.177 0.000 0.764 44 L CB -0.414 41.768 42.059 0.205 0.000 0.890 44 L HN -0.012 nan 8.230 nan 0.000 0.435 45 R N -0.745 119.760 120.500 0.009 0.000 2.096 45 R HA -0.168 4.172 4.340 0.000 0.000 0.240 45 R C 2.194 178.470 176.300 -0.041 0.000 1.139 45 R CA 1.994 58.084 56.100 -0.017 0.000 0.952 45 R CB -0.322 29.960 30.300 -0.030 0.000 0.854 45 R HN 0.446 nan 8.270 nan 0.000 0.436 46 R N -0.039 120.413 120.500 -0.079 0.000 2.316 46 R HA -0.012 4.328 4.340 0.000 0.000 0.202 46 R C 1.810 178.057 176.300 -0.089 0.000 1.029 46 R CA 0.560 56.606 56.100 -0.090 0.000 1.018 46 R CB 0.228 30.455 30.300 -0.122 0.000 0.888 46 R HN 0.136 nan 8.270 nan 0.000 0.471 47 V N -0.632 119.232 119.914 -0.084 0.000 2.599 47 V HA -0.081 4.039 4.120 0.000 0.000 0.237 47 V C 2.141 178.228 176.094 -0.011 0.000 1.081 47 V CA 0.753 63.021 62.300 -0.053 0.000 1.107 47 V CB 0.025 31.823 31.823 -0.041 0.000 0.808 47 V HN -0.035 nan 8.190 nan 0.000 0.486 48 V N 0.307 120.227 119.914 0.009 0.000 2.307 48 V HA -0.225 3.895 4.120 0.000 0.000 0.245 48 V C 2.470 178.562 176.094 -0.004 0.000 1.045 48 V CA 2.043 64.349 62.300 0.009 0.000 1.024 48 V CB -0.712 31.127 31.823 0.027 0.000 0.651 48 V HN 0.588 nan 8.190 nan 0.000 0.449 49 E N 0.110 120.324 120.200 0.022 0.000 2.114 49 E HA -0.230 4.120 4.350 0.000 0.000 0.199 49 E C -0.327 176.325 176.600 0.085 0.000 1.008 49 E CA 1.924 58.386 56.400 0.103 0.000 0.810 49 E CB -1.155 28.594 29.700 0.083 0.000 0.739 49 E HN 0.560 nan 8.360 nan 0.000 0.456 50 P HA -0.069 nan 4.420 nan 0.000 0.231 50 P C 1.249 178.523 177.300 -0.044 0.000 1.168 50 P CA 0.429 63.533 63.100 0.007 0.000 0.779 50 P CB 0.132 31.831 31.700 -0.002 0.000 0.844 51 L N -0.319 120.867 121.223 -0.061 0.000 1.976 51 L HA -0.150 4.190 4.340 0.000 0.000 0.209 51 L C 2.290 179.041 176.870 -0.198 0.000 1.071 51 L CA 1.745 56.526 54.840 -0.099 0.000 0.746 51 L CB -1.539 40.476 42.059 -0.072 0.000 0.890 51 L HN -0.049 nan 8.230 nan 0.000 0.432 52 I N -0.698 119.727 120.570 -0.242 0.000 2.113 52 I HA -0.402 3.768 4.170 0.000 0.000 0.242 52 I C 2.114 178.001 176.117 -0.384 0.000 1.064 52 I CA 1.958 63.014 61.300 -0.405 0.000 1.320 52 I CB -0.827 36.737 38.000 -0.726 0.000 1.028 52 I HN 0.284 nan 8.210 nan 0.000 0.406 53 T N 1.260 115.660 114.554 -0.256 0.000 2.896 53 T HA -0.179 4.171 4.350 0.000 0.000 0.270 53 T C 1.595 176.239 174.700 -0.094 0.000 1.104 53 T CA 1.076 63.117 62.100 -0.099 0.000 1.115 53 T CB -0.212 68.683 68.868 0.045 0.000 0.843 53 T HN 0.160 nan 8.240 nan 0.000 0.523 54 L N 1.353 122.490 121.223 -0.144 0.000 2.121 54 L HA 0.465 4.805 4.340 0.000 0.000 0.200 54 L C 2.622 179.382 176.870 -0.184 0.000 1.077 54 L CA 1.629 56.407 54.840 -0.102 0.000 0.766 54 L CB -1.553 40.460 42.059 -0.077 0.000 0.931 54 L HN 0.174 nan 8.230 nan 0.000 0.452 55 A N -0.102 122.393 122.820 -0.541 0.000 2.148 55 A HA -0.245 4.075 4.320 0.000 0.000 0.222 55 A C 1.992 179.428 177.584 -0.247 0.000 1.161 55 A CA 1.580 53.062 52.037 -0.924 0.000 0.662 55 A CB -0.724 17.632 19.000 -1.074 0.000 0.799 55 A HN 0.526 nan 8.150 nan 0.000 0.466 56 K N -0.501 119.808 120.400 -0.151 0.000 2.442 56 K HA -0.081 4.239 4.320 0.000 0.000 0.199 56 K C -0.221 176.402 176.600 0.039 0.000 1.044 56 K CA 1.004 57.267 56.287 -0.039 0.000 0.941 56 K CB -0.354 32.130 32.500 -0.028 0.000 0.759 56 K HN 0.390 nan 8.250 nan 0.000 0.472 57 T N 1.540 116.149 114.554 0.091 0.000 2.930 57 T HA 0.097 4.447 4.350 0.000 0.000 0.313 57 T C -0.835 174.015 174.700 0.250 0.000 1.019 57 T CA -0.779 61.404 62.100 0.138 0.000 1.004 57 T CB 1.831 70.760 68.868 0.100 0.000 0.987 57 T HN -0.039 nan 8.240 nan 0.000 0.456 58 D N 2.533 123.059 120.400 0.210 0.000 2.382 58 D HA 0.469 5.109 4.640 0.000 0.000 0.240 58 D C 0.009 176.335 176.300 0.043 0.000 1.146 58 D CA 0.813 54.904 54.000 0.151 0.000 0.897 58 D CB 0.892 41.740 40.800 0.080 0.000 1.197 58 D HN 0.697 nan 8.370 nan 0.000 0.432 59 S N 0.368 116.027 115.700 -0.068 0.000 2.816 59 S HA -0.013 4.457 4.470 0.000 0.000 0.282 59 S C 0.387 174.916 174.600 -0.119 0.000 0.867 59 S CA -0.428 57.739 58.200 -0.056 0.000 0.886 59 S CB -0.141 63.066 63.200 0.011 0.000 1.115 59 S HN 0.038 nan 8.310 nan 0.000 0.485 60 V N 2.877 122.735 119.914 -0.094 0.000 2.261 60 V HA -0.086 4.034 4.120 0.000 0.000 0.246 60 V C 3.177 179.231 176.094 -0.067 0.000 1.047 60 V CA 2.787 65.025 62.300 -0.104 0.000 1.015 60 V CB -1.819 29.957 31.823 -0.078 0.000 0.642 60 V HN 1.234 nan 8.190 nan 0.000 0.446 61 A N 0.758 123.564 122.820 -0.024 0.000 1.859 61 A HA -0.391 3.929 4.320 0.000 0.000 0.218 61 A C 2.039 179.650 177.584 0.045 0.000 1.242 61 A CA 2.837 54.882 52.037 0.013 0.000 0.661 61 A CB -1.315 17.700 19.000 0.025 0.000 0.842 61 A HN 0.696 nan 8.150 nan 0.000 0.455 62 N N -1.089 117.657 118.700 0.076 0.000 2.091 62 N HA -0.235 4.505 4.740 0.000 0.000 0.193 62 N C 2.078 177.761 175.510 0.289 0.000 1.021 62 N CA 1.484 54.655 53.050 0.201 0.000 0.862 62 N CB -0.209 38.450 38.487 0.286 0.000 1.018 62 N HN 0.476 nan 8.380 nan 0.000 0.429 63 R N 0.975 121.454 120.500 -0.035 0.000 2.070 63 R HA 0.019 4.359 4.340 0.000 0.000 0.232 63 R C 2.371 178.726 176.300 0.093 0.000 1.138 63 R CA 1.036 57.036 56.100 -0.166 0.000 0.936 63 R CB -0.087 29.913 30.300 -0.500 0.000 0.839 63 R HN 0.218 nan 8.270 nan 0.000 0.429 64 R N 0.583 121.103 120.500 0.034 0.000 2.113 64 R HA -0.203 4.137 4.340 0.000 0.000 0.244 64 R C 2.269 178.681 176.300 0.188 0.000 1.142 64 R CA 1.296 57.447 56.100 0.085 0.000 0.953 64 R CB -0.885 29.431 30.300 0.027 0.000 0.860 64 R HN 0.187 nan 8.270 nan 0.000 0.438 65 L N 0.935 122.249 121.223 0.151 0.000 2.017 65 L HA -0.080 4.260 4.340 0.000 0.000 0.208 65 L C 2.317 179.292 176.870 0.175 0.000 1.073 65 L CA 2.037 56.966 54.840 0.147 0.000 0.745 65 L CB -1.111 41.020 42.059 0.119 0.000 0.894 65 L HN 0.171 nan 8.230 nan 0.000 0.432 66 A N -1.272 121.693 122.820 0.241 0.000 1.978 66 A HA -0.287 4.033 4.320 0.000 0.000 0.220 66 A C 2.273 179.986 177.584 0.215 0.000 1.170 66 A CA 1.865 54.049 52.037 0.244 0.000 0.636 66 A CB -1.135 18.132 19.000 0.445 0.000 0.810 66 A HN 0.560 nan 8.150 nan 0.000 0.448 67 F N 0.621 120.634 119.950 0.104 0.000 2.259 67 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 67 F C 2.388 178.220 175.800 0.053 0.000 1.088 67 F CA 0.845 58.887 58.000 0.070 0.000 1.358 67 F CB -0.241 38.786 39.000 0.045 0.000 1.040 67 F HN 0.239 nan 8.300 nan 0.000 0.505 68 A N 1.486 124.375 122.820 0.115 0.000 1.898 68 A HA -0.061 4.259 4.320 0.000 0.000 0.216 68 A C 1.390 178.936 177.584 -0.065 0.000 1.181 68 A CA 0.825 52.876 52.037 0.023 0.000 0.620 68 A CB -0.553 18.502 19.000 0.091 0.000 0.819 68 A HN 0.338 nan 8.150 nan 0.000 0.442 69 R N -1.147 119.338 120.500 -0.026 0.000 2.543 69 R HA 0.413 4.753 4.340 0.000 0.000 0.268 69 R C 1.071 177.325 176.300 -0.077 0.000 1.067 69 R CA 0.632 56.710 56.100 -0.037 0.000 1.142 69 R CB -0.310 29.990 30.300 0.001 0.000 1.110 69 R HN 0.762 nan 8.270 nan 0.000 0.549 70 T N -2.002 112.513 114.554 -0.065 0.000 12.655 70 T HA -0.369 3.981 4.350 0.000 0.000 0.417 70 T C 0.740 175.334 174.700 -0.176 0.000 1.457 70 T CA 1.640 63.693 62.100 -0.078 0.000 2.398 70 T CB -1.152 67.696 68.868 -0.033 0.000 2.819 70 T HN 0.854 nan 8.240 nan 0.000 0.750 71 R N 2.442 122.717 120.500 -0.375 0.000 3.322 71 R HA -0.069 4.271 4.340 0.000 0.000 0.253 71 R C -0.753 175.294 176.300 -0.421 0.000 0.987 71 R CA 1.455 57.144 56.100 -0.684 0.000 0.666 71 R CB -1.977 28.075 30.300 -0.413 0.000 1.072 71 R HN 1.093 nan 8.270 nan 0.000 0.447 72 D N -1.776 118.474 120.400 -0.250 0.000 2.764 72 D HA 0.273 4.913 4.640 0.000 0.000 0.227 72 D C 0.230 176.600 176.300 0.116 0.000 1.347 72 D CA -0.609 53.381 54.000 -0.017 0.000 0.953 72 D CB 0.764 41.562 40.800 -0.004 0.000 1.476 72 D HN 0.137 nan 8.370 nan 0.000 0.585 73 N N 1.839 120.668 118.700 0.216 0.000 2.216 73 N HA -0.109 4.631 4.740 0.000 0.000 0.183 73 N C 1.358 176.951 175.510 0.137 0.000 1.017 73 N CA 0.533 53.719 53.050 0.227 0.000 0.861 73 N CB 0.218 38.826 38.487 0.202 0.000 0.986 73 N HN 0.562 nan 8.380 nan 0.000 0.428 74 E N 0.864 121.122 120.200 0.097 0.000 2.097 74 E HA -0.233 4.117 4.350 0.000 0.000 0.196 74 E C 1.862 178.508 176.600 0.077 0.000 1.000 74 E CA 1.380 57.821 56.400 0.069 0.000 0.804 74 E CB -0.023 29.703 29.700 0.044 0.000 0.740 74 E HN 0.514 nan 8.360 nan 0.000 0.454 75 I N -1.889 118.730 120.570 0.082 0.000 2.716 75 I HA -0.060 4.110 4.170 0.000 0.000 0.259 75 I C 2.127 178.313 176.117 0.115 0.000 1.172 75 I CA 0.517 61.863 61.300 0.078 0.000 1.478 75 I CB 0.026 38.061 38.000 0.058 0.000 1.104 75 I HN -0.072 nan 8.210 nan 0.000 0.439 76 V N 1.214 121.226 119.914 0.164 0.000 2.667 76 V HA -0.088 4.032 4.120 0.000 0.000 0.252 76 V C 2.763 179.041 176.094 0.306 0.000 1.065 76 V CA 1.599 64.060 62.300 0.268 0.000 1.083 76 V CB -0.588 31.422 31.823 0.311 0.000 0.692 76 V HN 0.606 nan 8.190 nan 0.000 0.468 77 A N -0.147 122.785 122.820 0.187 0.000 1.845 77 A HA -0.276 4.044 4.320 0.000 0.000 0.215 77 A C 2.320 180.000 177.584 0.161 0.000 1.195 77 A CA 2.340 54.465 52.037 0.147 0.000 0.616 77 A CB -0.650 18.402 19.000 0.087 0.000 0.832 77 A HN 0.558 nan 8.150 nan 0.000 0.443 78 K N -0.561 119.908 120.400 0.115 0.000 1.985 78 K HA -0.023 4.297 4.320 0.000 0.000 0.210 78 K C 0.220 176.862 176.600 0.071 0.000 1.047 78 K CA 0.520 56.854 56.287 0.078 0.000 0.932 78 K CB -0.506 32.024 32.500 0.050 0.000 0.716 78 K HN 0.428 nan 8.250 nan 0.000 0.439 79 L N 1.917 123.165 121.223 0.041 0.000 2.640 79 L HA -0.195 4.145 4.340 0.000 0.000 0.280 79 L C 0.204 177.079 176.870 0.008 0.000 1.229 79 L CA 0.635 55.416 54.840 -0.099 0.000 0.919 79 L CB -0.139 41.809 42.059 -0.185 0.000 1.168 79 L HN 0.477 nan 8.230 nan 0.000 0.496 80 F N -0.395 119.562 119.950 0.012 0.000 2.488 80 F HA -0.368 4.159 4.527 0.000 0.000 0.746 80 F C 1.662 177.464 175.800 0.003 0.000 0.486 80 F CA 1.279 59.283 58.000 0.008 0.000 0.900 80 F CB -1.259 37.749 39.000 0.014 0.000 1.716 80 F HN 0.501 nan 8.300 nan 0.000 0.277 81 N N 0.589 119.423 118.700 0.224 0.000 2.062 81 N HA -0.066 4.674 4.740 0.000 0.000 0.191 81 N C 1.649 177.194 175.510 0.058 0.000 1.042 81 N CA 1.968 55.084 53.050 0.110 0.000 0.845 81 N CB -0.324 38.212 38.487 0.082 0.000 1.024 81 N HN 0.661 nan 8.380 nan 0.000 0.424 82 E N -0.569 119.656 120.200 0.042 0.000 2.067 82 E HA 0.094 4.444 4.350 0.000 0.000 0.194 82 E C 1.765 178.346 176.600 -0.031 0.000 0.950 82 E CA -0.126 56.274 56.400 -0.001 0.000 0.872 82 E CB 0.033 29.733 29.700 0.000 0.000 0.877 82 E HN -0.074 nan 8.360 nan 0.000 0.470 83 L N 1.134 122.349 121.223 -0.013 0.000 1.970 83 L HA -0.118 4.222 4.340 0.000 0.000 0.212 83 L C 2.290 179.162 176.870 0.003 0.000 1.071 83 L CA 2.220 57.063 54.840 0.005 0.000 0.751 83 L CB -1.551 40.581 42.059 0.121 0.000 0.889 83 L HN 0.357 nan 8.230 nan 0.000 0.432 84 G N 0.783 109.560 108.800 -0.038 0.000 2.855 84 G HA2 -0.334 3.626 3.960 0.000 0.000 0.227 84 G HA3 -0.334 3.626 3.960 0.000 0.000 0.227 84 G C -0.539 174.350 174.900 -0.019 0.000 1.245 84 G CA 1.507 46.569 45.100 -0.064 0.000 0.781 84 G HN 0.376 nan 8.290 nan 0.000 0.666 85 P HA -0.191 nan 4.420 nan 0.000 0.216 85 P C 1.732 178.995 177.300 -0.062 0.000 1.153 85 P CA 1.888 64.978 63.100 -0.018 0.000 0.858 85 P CB -0.201 31.492 31.700 -0.012 0.000 0.789 86 R N -0.100 120.315 120.500 -0.143 0.000 2.097 86 R HA -0.149 4.191 4.340 0.000 0.000 0.236 86 R C 1.892 177.999 176.300 -0.321 0.000 1.135 86 R CA 1.923 57.843 56.100 -0.301 0.000 0.934 86 R CB -1.036 28.964 30.300 -0.500 0.000 0.846 86 R HN 0.080 nan 8.270 nan 0.000 0.431 87 F N 0.589 120.520 119.950 -0.031 0.000 2.731 87 F HA 0.310 4.837 4.527 -0.000 0.000 0.304 87 F C 1.663 177.477 175.800 0.023 0.000 1.133 87 F CA 0.243 58.252 58.000 0.015 0.000 1.380 87 F CB -0.001 38.956 39.000 -0.072 0.000 1.079 87 F HN 0.178 nan 8.300 nan 0.000 0.550 88 A N -0.136 122.748 122.820 0.107 0.000 2.277 88 A HA -0.016 4.304 4.320 0.000 0.000 0.208 88 A C 1.503 179.145 177.584 0.096 0.000 1.202 88 A CA 1.314 53.400 52.037 0.081 0.000 0.762 88 A CB -0.892 18.130 19.000 0.038 0.000 0.770 88 A HN 0.279 nan 8.150 nan 0.000 0.487 89 S N -1.954 113.823 115.700 0.128 0.000 3.073 89 S HA 0.369 4.839 4.470 0.000 0.000 0.252 89 S C -0.090 174.587 174.600 0.128 0.000 0.953 89 S CA -0.584 57.678 58.200 0.104 0.000 1.105 89 S CB -0.099 63.141 63.200 0.066 0.000 1.070 89 S HN 0.450 nan 8.310 nan 0.000 0.574 90 R N 0.735 121.359 120.500 0.205 0.000 2.445 90 R HA 0.745 5.085 4.340 0.000 0.000 0.308 90 R C 1.326 177.703 176.300 0.128 0.000 0.961 90 R CA 0.201 56.413 56.100 0.187 0.000 0.862 90 R CB 1.169 31.653 30.300 0.307 0.000 1.144 90 R HN 0.230 nan 8.270 nan 0.000 0.447 91 A N 3.383 126.220 122.820 0.029 0.000 1.859 91 A HA -0.033 4.287 4.320 0.000 0.000 0.218 91 A C 0.965 178.480 177.584 -0.114 0.000 1.209 91 A CA 2.001 54.026 52.037 -0.020 0.000 0.639 91 A CB -0.524 18.453 19.000 -0.039 0.000 0.835 91 A HN 0.821 nan 8.150 nan 0.000 0.450 92 G N -5.407 103.218 108.800 -0.293 0.000 2.578 92 G HA2 0.537 4.497 3.960 0.000 0.000 0.302 92 G HA3 0.537 4.497 3.960 0.000 0.000 0.302 92 G C 0.604 175.033 174.900 -0.786 0.000 1.243 92 G CA 0.485 45.171 45.100 -0.690 0.000 0.843 92 G HN 1.803 nan 8.290 nan 0.000 0.486 93 G N -1.209 107.153 108.800 -0.730 0.000 2.314 93 G HA2 -0.226 3.734 3.960 0.000 0.000 0.292 93 G HA3 -0.226 3.734 3.960 0.000 0.000 0.292 93 G C 0.546 175.177 174.900 -0.447 0.000 1.059 93 G CA 0.991 45.825 45.100 -0.444 0.000 0.982 93 G HN 1.070 nan 8.290 nan 0.000 0.505 94 Y N -0.279 119.833 120.300 -0.312 0.000 2.680 94 Y HA 0.301 4.851 4.550 0.000 0.000 0.303 94 Y C 1.765 177.459 175.900 -0.343 0.000 1.166 94 Y CA 0.955 58.674 58.100 -0.636 0.000 1.344 94 Y CB 0.116 37.869 38.460 -1.179 0.000 1.002 94 Y HN 0.264 nan 8.280 nan 0.000 0.537 95 T N 0.873 115.368 114.554 -0.099 0.000 2.933 95 T HA 0.556 4.906 4.350 0.000 0.000 0.305 95 T C -0.777 173.914 174.700 -0.014 0.000 1.092 95 T CA -1.057 61.030 62.100 -0.021 0.000 1.008 95 T CB 1.671 70.531 68.868 -0.013 0.000 1.102 95 T HN 0.277 nan 8.240 nan 0.000 0.469 96 R N 2.625 123.137 120.500 0.020 0.000 2.807 96 R HA 0.789 5.129 4.340 0.000 0.000 0.276 96 R C -1.281 175.038 176.300 0.032 0.000 0.979 96 R CA -0.933 55.178 56.100 0.017 0.000 0.928 96 R CB 1.325 31.639 30.300 0.024 0.000 1.191 96 R HN 0.471 nan 8.270 nan 0.000 0.471 97 I N 3.625 124.210 120.570 0.026 0.000 2.378 97 I HA 0.292 4.462 4.170 0.000 0.000 0.291 97 I C -0.614 175.531 176.117 0.047 0.000 0.992 97 I CA -1.051 60.271 61.300 0.037 0.000 1.154 97 I CB 1.766 39.776 38.000 0.016 0.000 1.315 97 I HN 0.463 nan 8.210 nan 0.000 0.448 98 L N 7.178 128.452 121.223 0.085 0.000 2.295 98 L HA 0.370 4.710 4.340 0.000 0.000 0.281 98 L C -0.050 176.881 176.870 0.103 0.000 1.018 98 L CA -0.744 54.157 54.840 0.101 0.000 0.841 98 L CB 0.878 43.014 42.059 0.128 0.000 1.218 98 L HN 0.478 nan 8.230 nan 0.000 0.424 99 K N 2.274 122.700 120.400 0.044 0.000 2.416 99 K HA 0.138 4.458 4.320 0.000 0.000 0.283 99 K C 0.490 177.107 176.600 0.029 0.000 1.037 99 K CA -0.171 56.115 56.287 -0.002 0.000 0.995 99 K CB 0.714 33.202 32.500 -0.019 0.000 0.938 99 K HN 0.807 nan 8.250 nan 0.000 0.475 100 C N -0.130 119.159 119.300 -0.019 0.000 3.489 100 C HA 0.355 4.815 4.460 0.000 0.000 0.264 100 C C 0.677 175.655 174.990 -0.020 0.000 2.026 100 C CA -0.331 58.706 59.018 0.032 0.000 1.705 100 C CB -0.989 26.808 27.740 0.094 0.000 3.389 100 C HN 1.014 nan 8.230 nan 0.000 0.459 101 G N 1.578 110.297 108.800 -0.135 0.000 2.622 101 G HA2 0.077 4.037 3.960 0.000 0.000 0.173 101 G HA3 0.077 4.037 3.960 0.000 0.000 0.173 101 G C -0.421 174.449 174.900 -0.050 0.000 0.190 101 G CA 0.595 45.544 45.100 -0.252 0.000 1.082 101 G HN 1.661 nan 8.290 nan 0.000 0.505 102 F N -1.491 118.439 119.950 -0.034 0.000 2.174 102 F HA -0.139 4.388 4.527 0.000 0.000 0.496 102 F C 0.717 176.498 175.800 -0.032 0.000 1.258 102 F CA 0.757 58.740 58.000 -0.028 0.000 1.597 102 F CB -0.854 38.136 39.000 -0.017 0.000 2.532 102 F HN 1.010 nan 8.300 nan 0.000 0.732 103 R N 2.759 123.305 120.500 0.077 0.000 2.390 103 R HA 0.697 5.037 4.340 0.000 0.000 0.291 103 R C 1.073 177.404 176.300 0.051 0.000 1.070 103 R CA 0.334 56.453 56.100 0.031 0.000 1.014 103 R CB 1.353 31.642 30.300 -0.017 0.000 1.007 103 R HN 0.691 nan 8.270 nan 0.000 0.466 104 A N 3.904 126.744 122.820 0.034 0.000 1.929 104 A HA -0.029 4.291 4.320 0.000 0.000 0.216 104 A C 1.962 179.559 177.584 0.020 0.000 1.176 104 A CA 1.410 53.465 52.037 0.030 0.000 0.628 104 A CB -0.834 18.178 19.000 0.021 0.000 0.816 104 A HN 0.962 nan 8.150 nan 0.000 0.444 105 G N 0.384 109.191 108.800 0.012 0.000 2.418 105 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 105 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 105 G C 0.864 175.770 174.900 0.010 0.000 1.158 105 G CA 1.564 46.668 45.100 0.006 0.000 0.771 105 G HN 0.712 nan 8.290 nan 0.000 0.545 106 D N -2.664 117.745 120.400 0.015 0.000 2.562 106 D HA -0.002 4.638 4.640 0.000 0.000 0.246 106 D C 0.489 176.811 176.300 0.037 0.000 1.347 106 D CA -0.380 53.630 54.000 0.017 0.000 0.800 106 D CB -1.554 39.249 40.800 0.004 0.000 1.111 106 D HN 0.277 nan 8.370 nan 0.000 0.508 107 N N 0.200 118.936 118.700 0.061 0.000 2.725 107 N HA -0.242 4.498 4.740 0.000 0.000 0.251 107 N C -0.864 174.734 175.510 0.146 0.000 1.031 107 N CA 0.412 53.537 53.050 0.125 0.000 0.720 107 N CB -0.956 37.589 38.487 0.098 0.000 0.930 107 N HN 0.460 nan 8.380 nan 0.000 0.543 108 A N 1.573 124.434 122.820 0.068 0.000 2.276 108 A HA 0.524 4.844 4.320 0.000 0.000 0.316 108 A C -2.165 175.346 177.584 -0.121 0.000 1.229 108 A CA -1.335 50.699 52.037 -0.006 0.000 0.851 108 A CB 0.935 19.916 19.000 -0.033 0.000 1.165 108 A HN 0.263 nan 8.150 nan 0.000 0.513 109 P HA 0.037 nan 4.420 nan 0.000 0.258 109 P C -0.572 176.506 177.300 -0.370 0.000 1.187 109 P CA 0.631 63.404 63.100 -0.545 0.000 0.767 109 P CB 0.414 31.894 31.700 -0.366 0.000 0.770 110 M N 2.571 121.929 119.600 -0.404 0.000 2.762 110 M HA 0.750 5.230 4.480 0.000 0.000 0.306 110 M C 0.054 176.206 176.300 -0.247 0.000 1.223 110 M CA -0.886 54.251 55.300 -0.272 0.000 0.896 110 M CB 2.241 34.693 32.600 -0.247 0.000 1.684 110 M HN 0.403 nan 8.290 nan 0.000 0.491 111 A N 1.181 123.860 122.820 -0.235 0.000 2.577 111 A HA 0.643 4.963 4.320 0.000 0.000 0.297 111 A C -2.077 175.388 177.584 -0.198 0.000 1.060 111 A CA -0.674 51.261 52.037 -0.169 0.000 0.697 111 A CB 0.872 19.820 19.000 -0.087 0.000 1.281 111 A HN 0.663 nan 8.150 nan 0.000 0.402 112 Y N 1.063 121.347 120.300 -0.027 0.000 2.309 112 Y HA 0.604 5.154 4.550 -0.000 0.000 0.327 112 Y C 0.530 176.427 175.900 -0.006 0.000 1.172 112 Y CA 0.040 58.131 58.100 -0.014 0.000 1.280 112 Y CB 1.257 39.714 38.460 -0.005 0.000 1.234 112 Y HN 0.653 nan 8.280 nan 0.000 0.512 113 I N 3.749 124.416 120.570 0.161 0.000 2.498 113 I HA 0.426 4.596 4.170 0.000 0.000 0.290 113 I C -1.330 174.852 176.117 0.109 0.000 1.032 113 I CA -0.565 60.798 61.300 0.105 0.000 1.073 113 I CB 1.672 39.712 38.000 0.066 0.000 1.251 113 I HN 0.900 nan 8.210 nan 0.000 0.426 114 E N 6.999 127.254 120.200 0.091 0.000 2.408 114 E HA 0.485 4.835 4.350 0.000 0.000 0.275 114 E C -1.797 174.863 176.600 0.100 0.000 0.935 114 E CA -0.998 55.457 56.400 0.093 0.000 0.775 114 E CB 2.137 31.881 29.700 0.074 0.000 1.277 114 E HN 0.537 nan 8.360 nan 0.000 0.455 115 L N 1.631 122.933 121.223 0.133 0.000 2.397 115 L HA 0.239 4.579 4.340 0.000 0.000 0.271 115 L C 0.239 177.248 176.870 0.231 0.000 1.148 115 L CA -0.939 54.029 54.840 0.213 0.000 0.825 115 L CB 1.352 43.585 42.059 0.289 0.000 1.117 115 L HN 0.504 nan 8.230 nan 0.000 0.456 116 V N 3.679 123.787 119.914 0.323 0.000 2.153 116 V HA 0.180 4.300 4.120 0.000 0.000 0.250 116 V C -0.317 175.894 176.094 0.196 0.000 1.334 116 V CA 0.934 63.374 62.300 0.234 0.000 1.249 116 V CB -0.902 31.042 31.823 0.201 0.000 1.371 116 V HN 1.134 nan 8.190 nan 0.000 0.498 117 D N 2.188 122.653 120.400 0.108 0.000 1.730 117 D HA -0.079 4.561 4.640 0.000 0.000 0.835 117 D C 1.212 177.520 176.300 0.013 0.000 0.331 117 D CA 0.130 54.149 54.000 0.032 0.000 1.259 117 D CB -0.348 40.433 40.800 -0.033 0.000 1.581 117 D HN 0.338 nan 8.370 nan 0.000 0.348 118 R N -0.282 120.231 120.500 0.021 0.000 1.207 118 R HA -0.334 4.006 4.340 0.000 0.000 0.017 118 R C 1.296 177.595 176.300 -0.003 0.000 0.961 118 R CA 2.579 58.691 56.100 0.020 0.000 1.977 118 R CB -2.243 28.074 30.300 0.028 0.000 0.138 118 R HN 0.536 nan 8.270 nan 0.000 0.729 119 S N 0.088 115.784 115.700 -0.006 0.000 4.157 119 S HA -0.352 4.118 4.470 0.000 0.000 0.539 119 S C 0.288 174.886 174.600 -0.004 0.000 1.854 119 S CA 2.789 60.984 58.200 -0.010 0.000 4.235 119 S CB -0.912 62.277 63.200 -0.018 0.000 0.383 119 S HN 0.663 nan 8.310 nan 0.000 0.457 120 E N 0.000 120.196 120.200 -0.007 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 120 E CB 0.000 29.703 29.700 0.004 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440