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 2qbi_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 0.000 176.161 176.300 -0.231 0.000 1.140 1 M CA 0.000 55.105 55.300 -0.326 0.000 0.988 1 M CB 0.000 32.196 32.600 -0.673 0.000 1.302 2 R N 1.954 122.368 120.500 -0.143 0.000 3.989 2 R HA -0.129 4.211 4.340 0.000 0.000 0.377 2 R C -1.130 175.208 176.300 0.063 0.000 1.158 2 R CA 1.088 57.171 56.100 -0.028 0.000 1.035 2 R CB -1.992 28.307 30.300 -0.001 0.000 1.557 2 R HN 0.702 nan 8.270 nan 0.000 0.551 3 H N 2.309 121.381 119.070 0.002 0.000 3.216 3 H HA 0.003 4.559 4.556 0.000 0.000 0.283 3 H C 1.126 176.456 175.328 0.002 0.000 0.921 3 H CA 1.352 57.401 56.048 0.002 0.000 1.419 3 H CB 0.255 30.018 29.762 0.002 0.000 1.460 3 H HN 0.160 nan 8.280 nan 0.000 0.553 4 R N 0.953 121.524 120.500 0.118 0.000 3.878 4 R HA -0.197 4.143 4.340 0.000 0.000 0.330 4 R C -0.383 175.946 176.300 0.048 0.000 1.186 4 R CA 0.570 56.705 56.100 0.059 0.000 0.885 4 R CB -1.462 28.866 30.300 0.046 0.000 1.377 4 R HN 0.551 nan 8.270 nan 0.000 0.523 5 K N 1.603 122.034 120.400 0.052 0.000 2.266 5 K HA 0.221 4.541 4.320 0.000 0.000 0.274 5 K C 0.480 177.097 176.600 0.030 0.000 1.090 5 K CA 0.034 56.342 56.287 0.035 0.000 0.925 5 K CB 1.369 33.887 32.500 0.029 0.000 1.225 5 K HN 0.107 nan 8.250 nan 0.000 0.458 6 S N 2.258 117.973 115.700 0.025 0.000 2.608 6 S HA 0.531 5.001 4.470 0.000 0.000 0.261 6 S C 0.131 174.747 174.600 0.026 0.000 1.314 6 S CA 0.513 58.726 58.200 0.023 0.000 0.992 6 S CB 0.547 63.757 63.200 0.017 0.000 0.935 6 S HN 0.871 nan 8.310 nan 0.000 0.564 7 G N 1.751 110.569 108.800 0.030 0.000 3.172 7 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 7 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 7 G C -0.619 174.308 174.900 0.046 0.000 1.009 7 G CA -0.315 44.810 45.100 0.041 0.000 0.787 7 G HN 0.869 nan 8.290 nan 0.000 0.559 8 R N 1.563 122.103 120.500 0.066 0.000 2.486 8 R HA 0.579 4.919 4.340 0.000 0.000 0.286 8 R C 1.488 177.826 176.300 0.063 0.000 0.999 8 R CA -0.085 56.056 56.100 0.067 0.000 0.993 8 R CB 0.674 31.026 30.300 0.086 0.000 1.084 8 R HN 0.790 nan 8.270 nan 0.000 0.487 9 Q N 4.653 124.475 119.800 0.036 0.000 2.247 9 Q HA 0.092 4.432 4.340 0.000 0.000 0.211 9 Q C 0.621 176.619 176.000 -0.003 0.000 0.861 9 Q CA -0.128 55.679 55.803 0.008 0.000 0.949 9 Q CB 0.397 29.136 28.738 0.003 0.000 1.115 9 Q HN 0.635 nan 8.270 nan 0.000 0.507 10 L N 0.388 121.626 121.223 0.025 0.000 3.601 10 L HA -0.413 3.927 4.340 0.000 0.000 0.053 10 L C -0.105 176.774 176.870 0.014 0.000 4.292 10 L CA 2.519 57.374 54.840 0.025 0.000 0.729 10 L CB -1.855 40.205 42.059 0.001 0.000 3.467 10 L HN 0.798 nan 8.230 nan 0.000 0.777 11 N N -1.393 117.312 118.700 0.008 0.000 3.906 11 N HA 0.333 5.073 4.740 0.000 0.000 0.132 11 N C -0.721 174.810 175.510 0.036 0.000 1.338 11 N CA -0.110 52.950 53.050 0.017 0.000 1.425 11 N CB 0.506 39.005 38.487 0.020 0.000 1.713 11 N HN 0.414 nan 8.380 nan 0.000 0.721 12 R N 0.473 120.989 120.500 0.026 0.000 2.979 12 R HA 0.152 4.492 4.340 0.000 0.000 0.286 12 R C -1.580 174.727 176.300 0.012 0.000 0.972 12 R CA -0.758 55.365 56.100 0.038 0.000 0.828 12 R CB 0.067 30.476 30.300 0.182 0.000 1.368 12 R HN 0.402 nan 8.270 nan 0.000 0.511 13 N N -0.667 118.034 118.700 0.002 0.000 2.371 13 N HA 0.069 4.809 4.740 0.000 0.000 0.243 13 N C 0.059 175.566 175.510 -0.005 0.000 1.287 13 N CA 0.193 53.238 53.050 -0.008 0.000 0.911 13 N CB 0.710 39.184 38.487 -0.021 0.000 1.142 13 N HN 0.423 nan 8.380 nan 0.000 0.451 14 S N -0.844 114.846 115.700 -0.016 0.000 2.803 14 S HA -0.038 4.432 4.470 0.000 0.000 0.226 14 S C 1.038 175.625 174.600 -0.022 0.000 0.962 14 S CA 0.293 58.478 58.200 -0.025 0.000 0.968 14 S CB -0.929 62.260 63.200 -0.018 0.000 0.786 14 S HN 0.643 nan 8.310 nan 0.000 0.527 15 S N -1.158 114.538 115.700 -0.006 0.000 2.540 15 S HA 0.229 4.699 4.470 0.000 0.000 0.222 15 S C 1.139 175.763 174.600 0.040 0.000 1.008 15 S CA -0.261 57.940 58.200 0.002 0.000 0.939 15 S CB -0.109 63.088 63.200 -0.006 0.000 0.865 15 S HN 0.804 nan 8.310 nan 0.000 0.499 16 H N 1.092 120.099 119.070 -0.106 0.000 2.300 16 H HA 0.245 4.801 4.556 0.000 0.000 0.322 16 H C 2.112 177.311 175.328 -0.214 0.000 1.088 16 H CA 0.152 56.122 56.048 -0.131 0.000 1.532 16 H CB 0.140 29.827 29.762 -0.126 0.000 1.488 16 H HN 0.227 nan 8.280 nan 0.000 0.607 17 R N 0.475 120.778 120.500 -0.329 0.000 2.153 17 R HA -0.144 4.196 4.340 0.000 0.000 0.252 17 R C 1.328 177.325 176.300 -0.505 0.000 1.158 17 R CA 0.993 56.663 56.100 -0.716 0.000 0.975 17 R CB -0.231 29.724 30.300 -0.575 0.000 0.871 17 R HN 0.369 nan 8.270 nan 0.000 0.450 18 Q N -0.168 119.504 119.800 -0.213 0.000 2.945 18 Q HA 0.166 4.506 4.340 0.000 0.000 0.323 18 Q C 0.022 175.987 176.000 -0.057 0.000 1.188 18 Q CA 0.379 56.131 55.803 -0.085 0.000 0.929 18 Q CB 0.797 29.510 28.738 -0.043 0.000 1.531 18 Q HN 0.438 nan 8.270 nan 0.000 0.444 19 A N -0.184 122.585 122.820 -0.084 0.000 3.134 19 A HA -0.132 4.188 4.320 0.000 0.000 0.200 19 A C 1.261 178.820 177.584 -0.042 0.000 1.506 19 A CA 0.571 52.589 52.037 -0.033 0.000 1.391 19 A CB -0.972 18.022 19.000 -0.009 0.000 1.156 19 A HN 0.450 nan 8.150 nan 0.000 0.432 20 M N -0.306 119.186 119.600 -0.180 0.000 2.346 20 M HA 0.153 4.633 4.480 0.000 0.000 0.263 20 M C 1.491 177.831 176.300 0.067 0.000 1.064 20 M CA 2.159 57.352 55.300 -0.178 0.000 1.083 20 M CB -0.671 31.605 32.600 -0.539 0.000 1.399 20 M HN 0.373 nan 8.290 nan 0.000 0.435 21 F N -0.196 119.695 119.950 -0.098 0.000 2.473 21 F HA 0.142 4.669 4.527 0.000 0.000 0.294 21 F C 2.730 178.506 175.800 -0.040 0.000 1.103 21 F CA 0.028 57.989 58.000 -0.065 0.000 1.442 21 F CB -0.082 38.882 39.000 -0.059 0.000 1.097 21 F HN 0.203 nan 8.300 nan 0.000 0.547 22 R N 1.050 121.643 120.500 0.155 0.000 2.062 22 R HA -0.112 4.228 4.340 0.000 0.000 0.229 22 R C 1.621 177.962 176.300 0.067 0.000 1.128 22 R CA 1.574 57.724 56.100 0.083 0.000 0.960 22 R CB -0.191 30.137 30.300 0.046 0.000 0.855 22 R HN 0.123 nan 8.270 nan 0.000 0.432 23 N N 0.549 119.287 118.700 0.062 0.000 2.520 23 N HA -0.170 4.570 4.740 0.000 0.000 0.185 23 N C 1.511 177.057 175.510 0.060 0.000 1.068 23 N CA 1.292 54.375 53.050 0.056 0.000 0.911 23 N CB -0.054 38.461 38.487 0.046 0.000 0.961 23 N HN 0.422 nan 8.380 nan 0.000 0.446 24 M N 0.034 119.676 119.600 0.071 0.000 2.557 24 M HA 0.204 4.684 4.480 0.000 0.000 0.262 24 M C 1.941 178.261 176.300 0.034 0.000 1.168 24 M CA 0.642 55.974 55.300 0.053 0.000 1.194 24 M CB 0.030 32.670 32.600 0.067 0.000 1.311 24 M HN 0.012 nan 8.290 nan 0.000 0.489 25 A N 0.741 123.578 122.820 0.029 0.000 1.849 25 A HA -0.089 4.231 4.320 0.000 0.000 0.217 25 A C 2.316 179.915 177.584 0.025 0.000 1.202 25 A CA 2.131 54.172 52.037 0.007 0.000 0.629 25 A CB -2.034 16.971 19.000 0.007 0.000 0.834 25 A HN 0.667 nan 8.150 nan 0.000 0.447 26 G N -1.244 107.580 108.800 0.039 0.000 2.462 26 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 26 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 26 G C 1.868 176.808 174.900 0.067 0.000 1.121 26 G CA 1.642 46.771 45.100 0.047 0.000 0.758 26 G HN 0.603 nan 8.290 nan 0.000 0.559 27 S N -0.293 115.455 115.700 0.080 0.000 2.371 27 S HA 0.005 4.475 4.470 0.000 0.000 0.224 27 S C 2.219 176.916 174.600 0.162 0.000 1.029 27 S CA 0.864 59.142 58.200 0.131 0.000 0.978 27 S CB -0.286 62.967 63.200 0.089 0.000 0.833 27 S HN 0.225 nan 8.310 nan 0.000 0.466 28 L N 1.999 123.276 121.223 0.089 0.000 2.079 28 L HA -0.033 4.307 4.340 0.000 0.000 0.210 28 L C 2.173 179.096 176.870 0.089 0.000 1.081 28 L CA 1.679 56.569 54.840 0.082 0.000 0.752 28 L CB -1.156 40.921 42.059 0.030 0.000 0.896 28 L HN 0.265 nan 8.230 nan 0.000 0.433 29 V N 0.225 120.176 119.914 0.062 0.000 2.515 29 V HA -0.231 3.889 4.120 0.000 0.000 0.250 29 V C 2.755 178.869 176.094 0.033 0.000 1.058 29 V CA 1.453 63.778 62.300 0.040 0.000 1.064 29 V CB -0.537 31.295 31.823 0.014 0.000 0.675 29 V HN 0.461 nan 8.190 nan 0.000 0.461 30 R N -0.418 120.111 120.500 0.047 0.000 2.056 30 R HA -0.090 4.250 4.340 0.000 0.000 0.227 30 R C 2.212 178.411 176.300 -0.169 0.000 1.149 30 R CA 1.821 57.878 56.100 -0.072 0.000 0.937 30 R CB -0.302 29.943 30.300 -0.091 0.000 0.835 30 R HN 0.601 nan 8.270 nan 0.000 0.430 31 H N -0.279 118.809 119.070 0.030 0.000 2.592 31 H HA 0.162 4.718 4.556 0.000 0.000 0.265 31 H C 0.115 175.468 175.328 0.042 0.000 0.955 31 H CA 0.442 56.511 56.048 0.035 0.000 1.175 31 H CB 0.337 30.122 29.762 0.039 0.000 1.433 31 H HN 0.277 nan 8.280 nan 0.000 0.537 32 E N -0.985 119.310 120.200 0.158 0.000 3.799 32 E HA -0.212 4.138 4.350 0.000 0.000 0.320 32 E C -0.667 176.005 176.600 0.120 0.000 0.760 32 E CA 0.988 57.460 56.400 0.119 0.000 1.153 32 E CB -1.997 27.763 29.700 0.100 0.000 1.589 32 E HN 0.505 nan 8.360 nan 0.000 0.448 33 I N -1.838 118.816 120.570 0.141 0.000 2.692 33 I HA 0.630 4.800 4.170 0.000 0.000 0.293 33 I C -0.602 175.587 176.117 0.120 0.000 1.200 33 I CA -0.988 60.393 61.300 0.136 0.000 1.036 33 I CB 1.631 39.714 38.000 0.137 0.000 1.258 33 I HN -0.005 nan 8.210 nan 0.000 0.421 34 I N 3.653 124.293 120.570 0.115 0.000 2.913 34 I HA 0.485 4.655 4.170 0.000 0.000 0.302 34 I C -1.131 174.935 176.117 -0.086 0.000 1.246 34 I CA -0.940 60.371 61.300 0.017 0.000 1.010 34 I CB 2.780 40.763 38.000 -0.028 0.000 1.259 34 I HN 0.600 nan 8.210 nan 0.000 0.434 35 K N 1.993 122.235 120.400 -0.263 0.000 2.533 35 K HA 0.473 4.793 4.320 0.000 0.000 0.207 35 K C -0.409 176.006 176.600 -0.309 0.000 1.052 35 K CA -0.491 55.441 56.287 -0.591 0.000 1.030 35 K CB 1.167 33.112 32.500 -0.925 0.000 1.522 35 K HN 0.477 nan 8.250 nan 0.000 0.543 36 T N -0.008 114.424 114.554 -0.203 0.000 2.876 36 T HA 0.348 4.698 4.350 0.000 0.000 0.277 36 T C -0.198 174.447 174.700 -0.092 0.000 0.997 36 T CA -0.570 61.461 62.100 -0.115 0.000 0.966 36 T CB 0.657 69.482 68.868 -0.072 0.000 1.312 36 T HN 0.506 nan 8.240 nan 0.000 0.598 37 T N 2.637 117.164 114.554 -0.045 0.000 2.926 37 T HA 0.122 4.472 4.350 0.000 0.000 0.307 37 T C 1.501 176.187 174.700 -0.022 0.000 1.059 37 T CA -0.233 61.855 62.100 -0.020 0.000 1.122 37 T CB 0.564 69.437 68.868 0.008 0.000 0.972 37 T HN 0.531 nan 8.240 nan 0.000 0.545 38 L N 4.403 125.621 121.223 -0.007 0.000 1.990 38 L HA -0.008 4.332 4.340 0.000 0.000 0.213 38 L C -0.883 175.981 176.870 -0.011 0.000 1.072 38 L CA 2.074 56.910 54.840 -0.007 0.000 0.755 38 L CB -1.304 40.763 42.059 0.013 0.000 0.889 38 L HN 0.491 nan 8.230 nan 0.000 0.432 39 P HA -0.179 nan 4.420 nan 0.000 0.215 39 P C 1.266 178.567 177.300 0.001 0.000 1.157 39 P CA 1.695 64.802 63.100 0.012 0.000 0.863 39 P CB -0.124 31.597 31.700 0.036 0.000 0.787 40 K N -0.525 119.887 120.400 0.021 0.000 2.160 40 K HA -0.149 4.171 4.320 0.000 0.000 0.206 40 K C 2.022 178.522 176.600 -0.167 0.000 1.047 40 K CA 1.707 58.000 56.287 0.010 0.000 0.930 40 K CB -0.644 31.896 32.500 0.068 0.000 0.720 40 K HN 0.111 nan 8.250 nan 0.000 0.450 41 A N 1.722 124.473 122.820 -0.114 0.000 1.855 41 A HA -0.101 4.219 4.320 0.000 0.000 0.213 41 A C 1.808 179.307 177.584 -0.142 0.000 1.195 41 A CA 1.021 52.978 52.037 -0.133 0.000 0.610 41 A CB -0.212 18.741 19.000 -0.078 0.000 0.837 41 A HN 0.146 nan 8.150 nan 0.000 0.444 42 K N -0.302 120.040 120.400 -0.095 0.000 2.520 42 K HA -0.108 4.212 4.320 0.000 0.000 0.197 42 K C 1.478 178.013 176.600 -0.109 0.000 1.043 42 K CA 1.115 57.354 56.287 -0.080 0.000 0.944 42 K CB 0.070 32.544 32.500 -0.043 0.000 0.770 42 K HN 0.443 nan 8.250 nan 0.000 0.480 43 E N 0.154 120.246 120.200 -0.179 0.000 2.152 43 E HA -0.039 4.311 4.350 0.000 0.000 0.195 43 E C 1.844 178.171 176.600 -0.455 0.000 0.934 43 E CA 0.217 56.464 56.400 -0.256 0.000 0.869 43 E CB -0.223 29.338 29.700 -0.230 0.000 0.842 43 E HN 0.097 nan 8.360 nan 0.000 0.472 44 L N 2.317 123.161 121.223 -0.632 0.000 2.137 44 L HA -0.203 4.137 4.340 0.000 0.000 0.213 44 L C 2.361 179.059 176.870 -0.288 0.000 1.085 44 L CA 1.806 56.307 54.840 -0.564 0.000 0.760 44 L CB -0.457 41.360 42.059 -0.403 0.000 0.893 44 L HN 0.012 nan 8.230 nan 0.000 0.434 45 R N 0.657 121.028 120.500 -0.215 0.000 2.132 45 R HA -0.193 4.147 4.340 0.000 0.000 0.233 45 R C 1.297 177.524 176.300 -0.120 0.000 1.125 45 R CA 2.153 58.169 56.100 -0.140 0.000 0.914 45 R CB -0.417 29.812 30.300 -0.118 0.000 0.845 45 R HN 0.558 nan 8.270 nan 0.000 0.431 46 R N 0.844 121.276 120.500 -0.114 0.000 4.886 46 R HA 0.045 4.385 4.340 0.000 0.000 0.181 46 R C 0.116 176.377 176.300 -0.064 0.000 1.989 46 R CA 0.034 56.089 56.100 -0.076 0.000 1.623 46 R CB 0.349 30.616 30.300 -0.055 0.000 1.383 46 R HN 0.190 nan 8.270 nan 0.000 0.847 47 V N -0.725 119.145 119.914 -0.072 0.000 3.474 47 V HA -0.103 4.017 4.120 0.000 0.000 0.195 47 V C 1.790 177.865 176.094 -0.032 0.000 1.431 47 V CA 0.596 62.867 62.300 -0.048 0.000 1.268 47 V CB 0.479 32.248 31.823 -0.090 0.000 1.195 47 V HN 0.324 nan 8.190 nan 0.000 0.542 48 V N -1.205 118.681 119.914 -0.047 0.000 2.500 48 V HA 0.054 4.174 4.120 0.000 0.000 0.243 48 V C 2.058 178.149 176.094 -0.005 0.000 1.039 48 V CA 1.613 63.892 62.300 -0.035 0.000 1.053 48 V CB -0.805 30.992 31.823 -0.044 0.000 0.695 48 V HN 0.543 nan 8.190 nan 0.000 0.463 49 E N 1.495 121.709 120.200 0.023 0.000 2.065 49 E HA -0.219 4.131 4.350 0.000 0.000 0.201 49 E C 0.071 176.775 176.600 0.174 0.000 1.016 49 E CA 2.292 58.781 56.400 0.148 0.000 0.818 49 E CB -1.590 28.091 29.700 -0.031 0.000 0.749 49 E HN 0.533 nan 8.360 nan 0.000 0.453 50 P HA -0.141 nan 4.420 nan 0.000 0.216 50 P C 1.410 178.734 177.300 0.041 0.000 1.153 50 P CA 0.870 64.005 63.100 0.059 0.000 0.848 50 P CB 0.039 31.755 31.700 0.026 0.000 0.787 51 L N -0.867 120.358 121.223 0.003 0.000 1.990 51 L HA -0.190 4.150 4.340 0.000 0.000 0.213 51 L C 2.427 179.233 176.870 -0.106 0.000 1.072 51 L CA 1.852 56.665 54.840 -0.046 0.000 0.755 51 L CB -1.429 40.593 42.059 -0.061 0.000 0.889 51 L HN -0.059 nan 8.230 nan 0.000 0.432 52 I N -1.254 119.232 120.570 -0.139 0.000 2.264 52 I HA -0.334 3.836 4.170 0.000 0.000 0.248 52 I C 2.191 178.168 176.117 -0.233 0.000 1.111 52 I CA 1.544 62.674 61.300 -0.282 0.000 1.382 52 I CB -0.478 37.177 38.000 -0.576 0.000 1.060 52 I HN 0.324 nan 8.210 nan 0.000 0.418 53 T N 1.198 115.730 114.554 -0.036 0.000 2.803 53 T HA -0.183 4.167 4.350 0.000 0.000 0.269 53 T C 1.753 176.491 174.700 0.064 0.000 1.052 53 T CA 1.272 63.438 62.100 0.108 0.000 1.136 53 T CB -0.252 68.742 68.868 0.209 0.000 0.864 53 T HN 0.241 nan 8.240 nan 0.000 0.467 54 L N 1.091 122.337 121.223 0.039 0.000 2.341 54 L HA 0.408 4.748 4.340 0.000 0.000 0.214 54 L C 2.397 179.347 176.870 0.133 0.000 1.115 54 L CA 1.110 56.001 54.840 0.085 0.000 0.820 54 L CB -0.805 41.300 42.059 0.077 0.000 0.944 54 L HN 0.144 nan 8.230 nan 0.000 0.452 55 A N -0.263 122.529 122.820 -0.046 0.000 2.067 55 A HA -0.131 4.189 4.320 0.000 0.000 0.219 55 A C 2.142 179.852 177.584 0.209 0.000 1.158 55 A CA 1.196 53.136 52.037 -0.162 0.000 0.661 55 A CB -0.464 18.322 19.000 -0.356 0.000 0.801 55 A HN 0.417 nan 8.150 nan 0.000 0.452 56 K N 0.287 120.762 120.400 0.126 0.000 2.034 56 K HA -0.114 4.206 4.320 0.000 0.000 0.214 56 K C 0.297 176.997 176.600 0.167 0.000 1.051 56 K CA 1.439 57.803 56.287 0.128 0.000 0.931 56 K CB -1.139 31.419 32.500 0.097 0.000 0.715 56 K HN 0.439 nan 8.250 nan 0.000 0.446 57 T N 2.146 116.809 114.554 0.182 0.000 2.743 57 T HA 0.093 4.443 4.350 0.000 0.000 0.293 57 T C 0.393 175.135 174.700 0.070 0.000 0.945 57 T CA -0.597 61.571 62.100 0.115 0.000 1.030 57 T CB 1.623 70.539 68.868 0.080 0.000 0.912 57 T HN 0.088 nan 8.240 nan 0.000 0.483 58 D N 2.404 122.756 120.400 -0.079 0.000 1.851 58 D HA 0.183 4.823 4.640 0.000 0.000 0.309 58 D C 0.295 176.382 176.300 -0.356 0.000 1.070 58 D CA 1.197 54.967 54.000 -0.382 0.000 0.876 58 D CB 0.043 40.697 40.800 -0.243 0.000 1.147 58 D HN 0.762 nan 8.370 nan 0.000 0.392 59 S N -1.937 113.607 115.700 -0.261 0.000 2.966 59 S HA -0.148 4.322 4.470 0.000 0.000 0.857 59 S C -0.151 174.336 174.600 -0.188 0.000 0.947 59 S CA 0.096 58.193 58.200 -0.172 0.000 1.385 59 S CB -1.350 61.789 63.200 -0.102 0.000 0.990 59 S HN 0.380 nan 8.310 nan 0.000 0.243 60 V N 4.360 124.200 119.914 -0.124 0.000 3.016 60 V HA 0.422 4.542 4.120 0.000 0.000 0.344 60 V C 1.612 177.675 176.094 -0.052 0.000 1.457 60 V CA 1.420 63.665 62.300 -0.092 0.000 1.568 60 V CB -1.614 30.172 31.823 -0.062 0.000 1.224 60 V HN 1.321 nan 8.190 nan 0.000 0.450 61 A N 0.568 123.354 122.820 -0.055 0.000 1.657 61 A HA 0.110 4.430 4.320 0.000 0.000 0.202 61 A C 1.580 179.180 177.584 0.028 0.000 1.712 61 A CA 0.360 52.395 52.037 -0.004 0.000 1.203 61 A CB -0.080 18.919 19.000 -0.003 0.000 1.093 61 A HN 0.429 nan 8.150 nan 0.000 0.507 62 N N -0.192 118.515 118.700 0.012 0.000 2.519 62 N HA -0.143 4.597 4.740 0.000 0.000 0.186 62 N C 1.715 177.362 175.510 0.229 0.000 1.062 62 N CA 0.988 54.105 53.050 0.111 0.000 0.910 62 N CB 0.022 38.576 38.487 0.112 0.000 0.958 62 N HN 0.406 nan 8.380 nan 0.000 0.445 63 R N 1.413 121.919 120.500 0.010 0.000 2.057 63 R HA 0.131 4.471 4.340 0.000 0.000 0.224 63 R C 2.142 178.579 176.300 0.228 0.000 1.136 63 R CA 0.879 57.019 56.100 0.066 0.000 0.968 63 R CB 0.139 30.320 30.300 -0.197 0.000 0.863 63 R HN 0.066 nan 8.270 nan 0.000 0.433 64 R N 0.128 120.714 120.500 0.144 0.000 2.062 64 R HA -0.109 4.231 4.340 0.000 0.000 0.231 64 R C 2.200 178.629 176.300 0.215 0.000 1.136 64 R CA 1.502 57.720 56.100 0.197 0.000 0.948 64 R CB -0.736 29.639 30.300 0.125 0.000 0.845 64 R HN 0.185 nan 8.270 nan 0.000 0.430 65 L N 1.058 122.375 121.223 0.156 0.000 2.127 65 L HA -0.099 4.241 4.340 0.000 0.000 0.211 65 L C 2.156 179.117 176.870 0.151 0.000 1.089 65 L CA 1.841 56.757 54.840 0.126 0.000 0.757 65 L CB -0.560 41.561 42.059 0.104 0.000 0.899 65 L HN 0.126 nan 8.230 nan 0.000 0.434 66 A N -0.908 122.052 122.820 0.234 0.000 1.898 66 A HA -0.205 4.115 4.320 0.000 0.000 0.216 66 A C 2.198 179.922 177.584 0.234 0.000 1.181 66 A CA 1.566 53.742 52.037 0.230 0.000 0.620 66 A CB -1.100 18.120 19.000 0.368 0.000 0.819 66 A HN 0.534 nan 8.150 nan 0.000 0.442 67 F N 1.180 121.194 119.950 0.107 0.000 2.293 67 F HA 0.069 4.596 4.527 0.000 0.000 0.300 67 F C 2.336 178.168 175.800 0.053 0.000 1.086 67 F CA 0.317 58.361 58.000 0.074 0.000 1.375 67 F CB -0.746 38.297 39.000 0.072 0.000 1.045 67 F HN 0.291 nan 8.300 nan 0.000 0.516 68 A N 2.141 124.954 122.820 -0.011 0.000 1.862 68 A HA -0.221 4.099 4.320 0.000 0.000 0.217 68 A C 1.387 178.875 177.584 -0.161 0.000 1.251 68 A CA 1.862 53.827 52.037 -0.120 0.000 0.673 68 A CB -1.094 17.897 19.000 -0.014 0.000 0.843 68 A HN 0.401 nan 8.150 nan 0.000 0.458 69 R N 0.108 120.574 120.500 -0.057 0.000 2.679 69 R HA 0.338 4.678 4.340 0.000 0.000 0.269 69 R C 0.160 176.438 176.300 -0.038 0.000 1.076 69 R CA 0.583 56.657 56.100 -0.043 0.000 1.160 69 R CB -1.372 28.927 30.300 -0.001 0.000 1.054 69 R HN 1.262 nan 8.270 nan 0.000 0.507 70 T N -1.577 112.963 114.554 -0.023 0.000 2.109 70 T HA -0.167 4.183 4.350 0.000 0.000 0.561 70 T C 0.131 174.839 174.700 0.013 0.000 0.876 70 T CA 0.596 62.705 62.100 0.015 0.000 2.982 70 T CB -0.743 68.153 68.868 0.047 0.000 1.780 70 T HN 0.829 nan 8.240 nan 0.000 0.436 71 R N 1.242 121.716 120.500 -0.043 0.000 3.385 71 R HA 0.278 4.618 4.340 0.000 0.000 0.236 71 R C 0.081 176.556 176.300 0.292 0.000 1.663 71 R CA -0.026 56.027 56.100 -0.078 0.000 1.444 71 R CB -0.221 30.005 30.300 -0.124 0.000 1.218 71 R HN 0.675 nan 8.270 nan 0.000 0.575 72 D N -0.992 119.600 120.400 0.319 0.000 2.462 72 D HA 0.091 4.731 4.640 0.000 0.000 0.249 72 D C 0.135 176.572 176.300 0.229 0.000 1.117 72 D CA -0.366 53.783 54.000 0.248 0.000 0.900 72 D CB 0.438 41.318 40.800 0.134 0.000 1.039 72 D HN -0.035 nan 8.370 nan 0.000 0.516 73 N N 2.039 120.826 118.700 0.144 0.000 2.651 73 N HA -0.150 4.590 4.740 0.000 0.000 0.193 73 N C 1.235 176.730 175.510 -0.024 0.000 1.149 73 N CA 0.623 53.608 53.050 -0.109 0.000 0.933 73 N CB 0.250 38.523 38.487 -0.357 0.000 0.974 73 N HN 0.570 nan 8.380 nan 0.000 0.448 74 E N -0.598 119.619 120.200 0.028 0.000 2.102 74 E HA -0.049 4.301 4.350 0.000 0.000 0.190 74 E C 1.702 178.316 176.600 0.023 0.000 0.971 74 E CA 0.814 57.224 56.400 0.018 0.000 0.821 74 E CB 0.047 29.761 29.700 0.022 0.000 0.777 74 E HN 0.483 nan 8.360 nan 0.000 0.460 75 I N -0.323 120.270 120.570 0.039 0.000 2.500 75 I HA -0.082 4.088 4.170 0.000 0.000 0.252 75 I C 2.229 178.350 176.117 0.006 0.000 1.142 75 I CA 0.747 62.059 61.300 0.021 0.000 1.451 75 I CB -0.870 37.146 38.000 0.028 0.000 1.093 75 I HN 0.070 nan 8.210 nan 0.000 0.430 76 V N -0.015 119.927 119.914 0.046 0.000 2.720 76 V HA -0.090 4.030 4.120 0.000 0.000 0.256 76 V C 2.602 178.759 176.094 0.105 0.000 1.082 76 V CA 1.503 63.840 62.300 0.061 0.000 1.101 76 V CB -1.614 30.316 31.823 0.179 0.000 0.693 76 V HN 0.492 nan 8.190 nan 0.000 0.479 77 A N 0.713 123.577 122.820 0.073 0.000 1.872 77 A HA -0.085 4.235 4.320 0.000 0.000 0.214 77 A C 2.256 179.869 177.584 0.050 0.000 1.187 77 A CA 1.828 53.912 52.037 0.078 0.000 0.614 77 A CB -0.645 18.375 19.000 0.034 0.000 0.826 77 A HN 0.531 nan 8.150 nan 0.000 0.442 78 K N -0.275 120.130 120.400 0.009 0.000 2.074 78 K HA -0.047 4.273 4.320 0.000 0.000 0.209 78 K C 0.535 177.115 176.600 -0.033 0.000 1.048 78 K CA 0.813 57.093 56.287 -0.011 0.000 0.926 78 K CB -0.696 31.793 32.500 -0.018 0.000 0.713 78 K HN 0.458 nan 8.250 nan 0.000 0.444 79 L N 0.237 121.399 121.223 -0.102 0.000 2.464 79 L HA 0.031 4.371 4.340 0.000 0.000 0.264 79 L C 0.598 177.363 176.870 -0.175 0.000 1.199 79 L CA 0.233 54.907 54.840 -0.277 0.000 0.818 79 L CB 0.072 41.793 42.059 -0.564 0.000 1.102 79 L HN 0.312 nan 8.230 nan 0.000 0.473 80 F N -1.172 118.780 119.950 0.003 0.000 2.559 80 F HA -0.437 4.090 4.527 0.000 0.000 0.681 80 F C 1.461 177.253 175.800 -0.013 0.000 0.488 80 F CA 1.893 59.891 58.000 -0.003 0.000 0.759 80 F CB -1.439 37.561 39.000 -0.001 0.000 1.634 80 F HN 0.595 nan 8.300 nan 0.000 0.264 81 N N -0.061 118.747 118.700 0.180 0.000 2.288 81 N HA 0.114 4.854 4.740 0.000 0.000 0.199 81 N C 1.397 176.921 175.510 0.024 0.000 1.043 81 N CA 1.086 54.186 53.050 0.083 0.000 0.947 81 N CB -0.472 38.056 38.487 0.067 0.000 1.140 81 N HN 0.439 nan 8.380 nan 0.000 0.490 82 E N 0.375 120.577 120.200 0.004 0.000 1.949 82 E HA -0.100 4.250 4.350 0.000 0.000 0.205 82 E C 1.399 177.964 176.600 -0.058 0.000 0.957 82 E CA 1.211 57.594 56.400 -0.029 0.000 0.886 82 E CB -0.415 29.270 29.700 -0.025 0.000 0.824 82 E HN 0.306 nan 8.360 nan 0.000 0.555 83 L N -0.240 120.956 121.223 -0.045 0.000 2.721 83 L HA 0.171 4.511 4.340 0.000 0.000 0.241 83 L C 1.520 178.387 176.870 -0.006 0.000 1.168 83 L CA 1.135 55.952 54.840 -0.039 0.000 0.866 83 L CB -1.243 40.897 42.059 0.134 0.000 0.996 83 L HN 0.197 nan 8.230 nan 0.000 0.451 84 G N 1.278 110.062 108.800 -0.027 0.000 2.679 84 G HA2 -0.085 3.875 3.960 0.000 0.000 0.214 84 G HA3 -0.085 3.875 3.960 0.000 0.000 0.214 84 G C -0.655 174.245 174.900 -0.000 0.000 1.315 84 G CA 0.703 45.807 45.100 0.006 0.000 0.836 84 G HN 0.386 nan 8.290 nan 0.000 0.580 85 P HA 0.044 nan 4.420 nan 0.000 0.230 85 P C 1.828 179.055 177.300 -0.121 0.000 1.158 85 P CA 0.302 63.383 63.100 -0.032 0.000 0.769 85 P CB 0.089 31.776 31.700 -0.021 0.000 0.807 86 R N -1.172 119.182 120.500 -0.244 0.000 2.185 86 R HA -0.102 4.238 4.340 0.000 0.000 0.247 86 R C 0.543 176.387 176.300 -0.760 0.000 1.159 86 R CA 1.295 57.070 56.100 -0.542 0.000 0.988 86 R CB -0.652 29.187 30.300 -0.768 0.000 0.871 86 R HN 0.334 nan 8.270 nan 0.000 0.458 87 F N -1.607 118.288 119.950 -0.092 0.000 2.791 87 F HA 0.342 4.869 4.527 0.000 0.000 0.316 87 F C 1.031 176.814 175.800 -0.029 0.000 1.134 87 F CA -0.541 57.414 58.000 -0.075 0.000 1.222 87 F CB 0.227 39.024 39.000 -0.338 0.000 1.034 87 F HN -0.188 nan 8.300 nan 0.000 0.516 88 A N 0.153 123.017 122.820 0.074 0.000 2.176 88 A HA 0.256 4.576 4.320 0.000 0.000 0.214 88 A C 1.300 178.936 177.584 0.086 0.000 1.327 88 A CA 1.290 53.371 52.037 0.073 0.000 1.015 88 A CB -0.955 18.067 19.000 0.036 0.000 0.818 88 A HN 0.363 nan 8.150 nan 0.000 0.500 89 S N -2.604 113.174 115.700 0.130 0.000 2.227 89 S HA 0.200 4.670 4.470 0.000 0.000 0.267 89 S C 0.404 175.101 174.600 0.161 0.000 0.987 89 S CA -0.483 57.786 58.200 0.115 0.000 1.448 89 S CB -0.155 63.089 63.200 0.074 0.000 1.118 89 S HN 0.371 nan 8.310 nan 0.000 0.555 90 R N 2.475 123.133 120.500 0.265 0.000 2.734 90 R HA 0.630 4.970 4.340 0.000 0.000 0.266 90 R C 1.227 177.668 176.300 0.235 0.000 1.044 90 R CA 0.791 57.080 56.100 0.315 0.000 1.128 90 R CB 0.155 30.820 30.300 0.609 0.000 1.010 90 R HN 0.385 nan 8.270 nan 0.000 0.461 91 A N 1.796 124.670 122.820 0.092 0.000 2.208 91 A HA 0.233 4.553 4.320 0.000 0.000 0.209 91 A C 1.293 178.795 177.584 -0.137 0.000 1.161 91 A CA 1.084 53.125 52.037 0.005 0.000 0.782 91 A CB -0.189 18.801 19.000 -0.018 0.000 0.816 91 A HN 0.929 nan 8.150 nan 0.000 0.477 92 G N -2.331 106.230 108.800 -0.399 0.000 2.551 92 G HA2 -0.044 3.916 3.960 0.000 0.000 0.186 92 G HA3 -0.044 3.916 3.960 0.000 0.000 0.186 92 G C 0.934 175.099 174.900 -1.226 0.000 1.002 92 G CA 0.029 44.471 45.100 -1.097 0.000 0.723 92 G HN 1.175 nan 8.290 nan 0.000 0.481 93 G N 0.982 109.432 108.800 -0.582 0.000 3.356 93 G HA2 0.325 4.285 3.960 0.000 0.000 0.239 93 G HA3 0.325 4.285 3.960 0.000 0.000 0.239 93 G C 0.830 175.568 174.900 -0.270 0.000 1.252 93 G CA 0.303 45.193 45.100 -0.350 0.000 1.611 93 G HN 0.468 nan 8.290 nan 0.000 0.580 94 Y N 0.001 120.130 120.300 -0.284 0.000 2.751 94 Y HA 0.151 4.701 4.550 0.000 0.000 0.310 94 Y C 1.531 177.255 175.900 -0.294 0.000 1.176 94 Y CA -0.110 57.653 58.100 -0.561 0.000 1.360 94 Y CB -0.704 37.086 38.460 -1.117 0.000 0.999 94 Y HN 0.189 nan 8.280 nan 0.000 0.532 95 T N -0.486 114.020 114.554 -0.081 0.000 2.883 95 T HA 0.729 5.079 4.350 0.000 0.000 0.296 95 T C -1.248 173.439 174.700 -0.021 0.000 1.117 95 T CA -0.841 61.237 62.100 -0.037 0.000 1.006 95 T CB 1.817 70.649 68.868 -0.060 0.000 1.191 95 T HN 0.125 nan 8.240 nan 0.000 0.508 96 R N 1.283 121.785 120.500 0.003 0.000 2.836 96 R HA 0.663 5.003 4.340 0.000 0.000 0.269 96 R C 0.126 176.435 176.300 0.015 0.000 1.010 96 R CA -0.470 55.636 56.100 0.009 0.000 0.930 96 R CB 0.956 31.272 30.300 0.027 0.000 1.218 96 R HN 0.557 nan 8.270 nan 0.000 0.473 97 I N -0.516 120.065 120.570 0.019 0.000 3.718 97 I HA 0.348 4.518 4.170 0.000 0.000 0.297 97 I C -0.186 175.974 176.117 0.072 0.000 1.220 97 I CA -0.156 61.162 61.300 0.029 0.000 1.381 97 I CB -0.001 38.002 38.000 0.006 0.000 1.238 97 I HN 0.265 nan 8.210 nan 0.000 0.448 98 L N 3.296 124.557 121.223 0.062 0.000 3.844 98 L HA -0.228 4.112 4.340 0.000 0.000 0.580 98 L C 0.330 177.276 176.870 0.127 0.000 1.156 98 L CA 0.899 55.789 54.840 0.083 0.000 0.848 98 L CB -2.163 39.951 42.059 0.091 0.000 1.283 98 L HN 0.600 nan 8.230 nan 0.000 0.803 99 K N 0.443 120.883 120.400 0.067 0.000 2.234 99 K HA 0.308 4.629 4.320 0.000 0.000 0.251 99 K C 1.121 177.759 176.600 0.063 0.000 1.011 99 K CA 0.375 56.694 56.287 0.053 0.000 0.889 99 K CB 0.725 33.235 32.500 0.017 0.000 1.011 99 K HN 0.762 nan 8.250 nan 0.000 0.505 100 C N -3.035 116.284 119.300 0.031 0.000 5.362 100 C HA 0.258 4.718 4.460 0.000 0.000 0.423 100 C C 1.059 176.010 174.990 -0.065 0.000 0.913 100 C CA 0.211 59.229 59.018 0.001 0.000 2.429 100 C CB -1.097 26.714 27.740 0.119 0.000 2.750 100 C HN 1.126 nan 8.230 nan 0.000 0.380 101 G N 1.207 110.018 108.800 0.018 0.000 2.909 101 G HA2 0.147 4.107 3.960 0.000 0.000 0.385 101 G HA3 0.147 4.107 3.960 0.000 0.000 0.385 101 G C -0.363 174.721 174.900 0.306 0.000 1.436 101 G CA 0.625 45.813 45.100 0.145 0.000 0.949 101 G HN 1.889 nan 8.290 nan 0.000 0.556 102 F N -2.227 117.720 119.950 -0.005 0.000 2.201 102 F HA -0.084 4.443 4.527 0.000 0.000 0.470 102 F C 0.846 176.643 175.800 -0.006 0.000 1.227 102 F CA 0.719 58.717 58.000 -0.002 0.000 1.522 102 F CB -1.230 37.774 39.000 0.006 0.000 2.383 102 F HN 0.951 nan 8.300 nan 0.000 0.741 103 R N 1.227 121.792 120.500 0.108 0.000 2.524 103 R HA 0.864 5.204 4.340 0.000 0.000 0.236 103 R C 1.165 177.484 176.300 0.032 0.000 1.240 103 R CA 0.196 56.328 56.100 0.054 0.000 1.111 103 R CB 0.843 31.154 30.300 0.018 0.000 1.436 103 R HN 0.493 nan 8.270 nan 0.000 0.573 104 A N -0.105 122.726 122.820 0.018 0.000 1.974 104 A HA 0.145 4.465 4.320 0.000 0.000 0.219 104 A C 1.962 179.542 177.584 -0.007 0.000 1.479 104 A CA 0.912 52.955 52.037 0.010 0.000 0.615 104 A CB -1.607 17.401 19.000 0.012 0.000 1.130 104 A HN 0.818 nan 8.150 nan 0.000 0.497 105 G N 0.713 109.508 108.800 -0.007 0.000 2.586 105 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 105 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 105 G C 0.390 175.276 174.900 -0.023 0.000 1.216 105 G CA 1.393 46.486 45.100 -0.013 0.000 0.786 105 G HN 0.762 nan 8.290 nan 0.000 0.583 106 D N -1.560 118.825 120.400 -0.025 0.000 2.175 106 D HA 0.152 4.792 4.640 0.000 0.000 0.248 106 D C 0.467 176.730 176.300 -0.062 0.000 1.047 106 D CA -0.942 53.035 54.000 -0.039 0.000 0.883 106 D CB 0.794 41.578 40.800 -0.028 0.000 1.180 106 D HN 0.159 nan 8.370 nan 0.000 0.438 107 N N 0.697 119.336 118.700 -0.102 0.000 2.551 107 N HA -0.042 4.698 4.740 0.000 0.000 0.199 107 N C -0.230 175.175 175.510 -0.175 0.000 1.277 107 N CA -0.445 52.489 53.050 -0.194 0.000 0.870 107 N CB -0.025 38.315 38.487 -0.246 0.000 1.028 107 N HN 0.586 nan 8.380 nan 0.000 0.452 108 A N 2.190 124.966 122.820 -0.074 0.000 2.520 108 A HA 0.162 4.482 4.320 0.000 0.000 0.245 108 A C -2.204 175.401 177.584 0.035 0.000 1.072 108 A CA -0.906 51.117 52.037 -0.023 0.000 0.761 108 A CB 0.119 19.113 19.000 -0.009 0.000 1.004 108 A HN 0.264 nan 8.150 nan 0.000 0.499 109 P HA 0.200 nan 4.420 nan 0.000 0.287 109 P C -0.360 176.989 177.300 0.081 0.000 1.307 109 P CA -0.111 63.093 63.100 0.173 0.000 0.777 109 P CB 0.983 32.799 31.700 0.194 0.000 0.883 110 M N 2.731 122.366 119.600 0.059 0.000 2.278 110 M HA 0.735 5.215 4.480 0.000 0.000 0.227 110 M C 0.785 177.059 176.300 -0.043 0.000 1.138 110 M CA -0.705 54.578 55.300 -0.027 0.000 1.014 110 M CB 0.285 32.834 32.600 -0.085 0.000 1.289 110 M HN 0.445 nan 8.290 nan 0.000 0.567 111 A N -0.980 121.763 122.820 -0.129 0.000 4.642 111 A HA 0.711 5.031 4.320 0.000 0.000 0.248 111 A C -1.993 175.466 177.584 -0.208 0.000 0.987 111 A CA -0.351 51.641 52.037 -0.074 0.000 0.622 111 A CB 0.938 19.923 19.000 -0.024 0.000 1.769 111 A HN 0.664 nan 8.150 nan 0.000 0.864 112 Y N -0.556 119.737 120.300 -0.011 0.000 2.555 112 Y HA 0.366 4.916 4.550 0.000 0.000 0.307 112 Y C -0.388 175.505 175.900 -0.011 0.000 1.138 112 Y CA -0.521 57.573 58.100 -0.010 0.000 1.335 112 Y CB 0.927 39.383 38.460 -0.007 0.000 1.115 112 Y HN 0.622 nan 8.280 nan 0.000 0.565 113 I N 3.032 123.654 120.570 0.086 0.000 2.752 113 I HA 0.142 4.312 4.170 0.000 0.000 0.287 113 I C 0.140 176.309 176.117 0.086 0.000 1.188 113 I CA 0.841 62.172 61.300 0.052 0.000 1.427 113 I CB 0.365 38.363 38.000 -0.003 0.000 1.365 113 I HN 0.626 nan 8.210 nan 0.000 0.585 114 E N 6.891 127.132 120.200 0.069 0.000 2.390 114 E HA 0.253 4.603 4.350 0.000 0.000 0.280 114 E C -1.826 174.823 176.600 0.081 0.000 0.992 114 E CA -0.784 55.665 56.400 0.082 0.000 0.790 114 E CB 1.054 30.803 29.700 0.083 0.000 1.248 114 E HN 0.536 nan 8.360 nan 0.000 0.447 115 L N 3.936 125.227 121.223 0.113 0.000 2.361 115 L HA 0.115 4.455 4.340 0.000 0.000 0.278 115 L C 1.943 178.929 176.870 0.193 0.000 1.113 115 L CA -0.173 54.776 54.840 0.181 0.000 0.849 115 L CB 1.117 43.331 42.059 0.259 0.000 1.155 115 L HN 0.605 nan 8.230 nan 0.000 0.452 116 V N 3.054 123.094 119.914 0.211 0.000 2.511 116 V HA -0.252 3.868 4.120 0.000 0.000 0.257 116 V C 1.202 177.401 176.094 0.175 0.000 1.088 116 V CA 2.517 64.927 62.300 0.183 0.000 1.098 116 V CB -0.381 31.569 31.823 0.211 0.000 0.674 116 V HN 1.053 nan 8.190 nan 0.000 0.470 117 D N -1.252 119.279 120.400 0.219 0.000 3.008 117 D HA 0.095 4.735 4.640 0.000 0.000 0.312 117 D C 1.429 177.766 176.300 0.063 0.000 1.361 117 D CA -0.432 53.624 54.000 0.093 0.000 0.858 117 D CB -0.029 40.769 40.800 -0.004 0.000 1.098 117 D HN 0.305 nan 8.370 nan 0.000 0.482 118 R N 0.211 120.757 120.500 0.077 0.000 2.210 118 R HA 0.081 4.421 4.340 0.000 0.000 0.203 118 R C 0.000 176.318 176.300 0.029 0.000 1.010 118 R CA 0.118 56.253 56.100 0.058 0.000 1.008 118 R CB -0.005 30.338 30.300 0.073 0.000 0.923 118 R HN -0.011 nan 8.270 nan 0.000 0.469 119 S N 2.868 118.581 115.700 0.022 0.000 3.944 119 S HA 0.070 4.540 4.470 0.000 0.000 0.215 119 S C -0.511 174.089 174.600 0.000 0.000 1.220 119 S CA 0.236 58.441 58.200 0.007 0.000 0.950 119 S CB -0.331 62.872 63.200 0.004 0.000 1.615 119 S HN 0.291 nan 8.310 nan 0.000 0.466 120 E N 0.000 120.199 120.200 -0.001 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 120 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440