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 3ofr_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 0.000 176.212 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.220 0.000 1.302 2 R N 0.253 120.681 120.500 -0.120 0.000 2.325 2 R HA -0.078 4.261 4.340 -0.000 0.000 0.406 2 R C -1.001 175.352 176.300 0.089 0.000 0.299 2 R CA 0.859 56.955 56.100 -0.007 0.000 1.411 2 R CB -1.372 28.944 30.300 0.027 0.000 1.906 2 R HN 0.655 nan 8.270 nan 0.000 0.236 3 H N 2.950 122.019 119.070 -0.003 0.000 3.231 3 H HA 0.004 4.560 4.556 -0.000 0.000 0.280 3 H C 1.099 176.424 175.328 -0.005 0.000 0.901 3 H CA 1.445 57.491 56.048 -0.004 0.000 1.414 3 H CB 0.290 30.050 29.762 -0.003 0.000 1.433 3 H HN 0.129 nan 8.280 nan 0.000 0.549 4 R N 0.047 120.611 120.500 0.107 0.000 3.977 4 R HA -0.207 4.132 4.340 -0.000 0.000 0.428 4 R C 0.077 176.399 176.300 0.037 0.000 1.079 4 R CA 0.931 57.062 56.100 0.051 0.000 1.269 4 R CB -1.638 28.689 30.300 0.045 0.000 1.856 4 R HN 0.587 nan 8.270 nan 0.000 0.551 5 K N 1.310 121.736 120.400 0.043 0.000 2.107 5 K HA 0.409 4.728 4.320 -0.000 0.000 0.251 5 K C 0.758 177.366 176.600 0.013 0.000 1.012 5 K CA 0.388 56.688 56.287 0.023 0.000 0.920 5 K CB 0.948 33.459 32.500 0.018 0.000 1.033 5 K HN 0.287 nan 8.250 nan 0.000 0.478 6 S N -0.862 114.840 115.700 0.004 0.000 2.651 6 S HA 0.795 5.264 4.470 -0.000 0.000 0.279 6 S C -0.471 174.124 174.600 -0.008 0.000 1.148 6 S CA -0.383 57.815 58.200 -0.004 0.000 0.837 6 S CB 1.832 65.024 63.200 -0.012 0.000 1.138 6 S HN 0.966 nan 8.310 nan 0.000 0.478 7 G N 0.969 109.759 108.800 -0.016 0.000 3.190 7 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.686 7 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.686 7 G C -0.866 174.038 174.900 0.006 0.000 1.033 7 G CA -0.992 44.099 45.100 -0.016 0.000 0.797 7 G HN 0.814 nan 8.290 nan 0.000 0.567 8 R N 1.312 121.824 120.500 0.020 0.000 2.441 8 R HA 0.400 4.740 4.340 -0.000 0.000 0.284 8 R C 1.647 177.976 176.300 0.048 0.000 1.070 8 R CA -0.029 56.093 56.100 0.035 0.000 1.047 8 R CB 1.056 31.386 30.300 0.051 0.000 1.016 8 R HN 0.767 nan 8.270 nan 0.000 0.477 9 Q N 1.996 121.811 119.800 0.025 0.000 2.083 9 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 9 Q C -0.109 175.891 176.000 -0.000 0.000 0.969 9 Q CA 0.885 56.696 55.803 0.014 0.000 0.838 9 Q CB 0.251 28.990 28.738 0.002 0.000 0.900 9 Q HN 0.381 nan 8.270 nan 0.000 0.436 10 L N 1.741 122.961 121.223 -0.005 0.000 3.548 10 L HA -0.243 4.097 4.340 -0.000 0.000 0.443 10 L C -0.686 176.136 176.870 -0.080 0.000 1.286 10 L CA 1.391 56.209 54.840 -0.038 0.000 0.863 10 L CB -2.745 39.289 42.059 -0.042 0.000 1.734 10 L HN 0.507 nan 8.230 nan 0.000 0.873 11 N N -0.294 118.374 118.700 -0.053 0.000 2.712 11 N HA -0.255 4.485 4.740 -0.000 0.000 0.261 11 N C 0.642 176.103 175.510 -0.081 0.000 0.950 11 N CA 1.360 54.378 53.050 -0.054 0.000 0.821 11 N CB -0.149 38.312 38.487 -0.043 0.000 0.919 11 N HN 0.586 nan 8.380 nan 0.000 0.551 12 R N -0.273 120.168 120.500 -0.098 0.000 3.018 12 R HA 0.432 4.772 4.340 -0.000 0.000 0.243 12 R C -0.354 175.924 176.300 -0.036 0.000 1.315 12 R CA -0.966 55.065 56.100 -0.115 0.000 1.039 12 R CB 0.770 30.887 30.300 -0.305 0.000 1.315 12 R HN 0.166 nan 8.270 nan 0.000 0.492 13 N N -1.136 117.568 118.700 0.007 0.000 2.432 13 N HA 0.121 4.861 4.740 -0.000 0.000 0.292 13 N C 0.111 175.645 175.510 0.039 0.000 1.193 13 N CA -0.577 52.488 53.050 0.026 0.000 0.878 13 N CB 1.577 40.086 38.487 0.037 0.000 1.252 13 N HN 0.324 nan 8.380 nan 0.000 0.520 14 S N 0.067 115.788 115.700 0.036 0.000 2.400 14 S HA -0.234 4.236 4.470 -0.000 0.000 0.234 14 S C 1.708 176.342 174.600 0.057 0.000 1.049 14 S CA 2.327 60.553 58.200 0.044 0.000 1.039 14 S CB -0.415 62.806 63.200 0.035 0.000 0.856 14 S HN 0.809 nan 8.310 nan 0.000 0.465 15 S N 0.016 115.752 115.700 0.059 0.000 2.348 15 S HA -0.072 4.398 4.470 -0.000 0.000 0.219 15 S C 1.690 176.349 174.600 0.098 0.000 1.033 15 S CA 1.055 59.291 58.200 0.059 0.000 0.974 15 S CB -0.929 62.292 63.200 0.036 0.000 0.868 15 S HN 0.771 nan 8.310 nan 0.000 0.459 16 H N 1.764 120.818 119.070 -0.027 0.000 2.390 16 H HA -0.040 4.516 4.556 -0.000 0.000 0.298 16 H C 2.533 177.810 175.328 -0.084 0.000 1.106 16 H CA 1.264 57.281 56.048 -0.052 0.000 1.297 16 H CB 0.029 29.758 29.762 -0.055 0.000 1.375 16 H HN 0.292 nan 8.280 nan 0.000 0.509 17 R N 0.165 120.683 120.500 0.029 0.000 2.088 17 R HA -0.225 4.114 4.340 -0.000 0.000 0.232 17 R C 2.676 178.986 176.300 0.016 0.000 1.136 17 R CA 2.020 58.073 56.100 -0.078 0.000 0.926 17 R CB -0.509 29.823 30.300 0.054 0.000 0.837 17 R HN 0.528 nan 8.270 nan 0.000 0.429 18 Q N 0.574 120.441 119.800 0.111 0.000 2.112 18 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 18 Q C 1.901 177.958 176.000 0.095 0.000 0.987 18 Q CA 2.086 57.970 55.803 0.136 0.000 0.858 18 Q CB -0.197 28.594 28.738 0.089 0.000 0.905 18 Q HN 0.366 nan 8.270 nan 0.000 0.420 19 A N 1.981 124.838 122.820 0.062 0.000 1.841 19 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 19 A C 2.284 179.881 177.584 0.020 0.000 1.199 19 A CA 2.199 54.257 52.037 0.035 0.000 0.621 19 A CB -1.078 17.934 19.000 0.020 0.000 0.835 19 A HN 0.775 nan 8.150 nan 0.000 0.445 20 M N -1.644 117.952 119.600 -0.007 0.000 2.073 20 M HA -0.154 4.326 4.480 -0.000 0.000 0.258 20 M C 1.984 178.223 176.300 -0.103 0.000 1.070 20 M CA 2.361 57.599 55.300 -0.105 0.000 1.103 20 M CB -0.814 31.646 32.600 -0.233 0.000 1.321 20 M HN 0.253 nan 8.290 nan 0.000 0.405 21 F N 0.286 120.245 119.950 0.015 0.000 2.449 21 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 21 F C 2.693 178.492 175.800 -0.002 0.000 1.092 21 F CA 0.863 58.863 58.000 -0.000 0.000 1.446 21 F CB -0.359 38.637 39.000 -0.008 0.000 1.084 21 F HN 0.258 nan 8.300 nan 0.000 0.567 22 R N 0.828 121.412 120.500 0.139 0.000 2.055 22 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 22 R C 2.097 178.429 176.300 0.054 0.000 1.143 22 R CA 1.526 57.669 56.100 0.072 0.000 0.945 22 R CB -0.244 30.073 30.300 0.027 0.000 0.841 22 R HN 0.253 nan 8.270 nan 0.000 0.429 23 N N 0.311 119.032 118.700 0.036 0.000 2.223 23 N HA -0.217 4.523 4.740 -0.000 0.000 0.185 23 N C 1.843 177.385 175.510 0.053 0.000 1.016 23 N CA 1.350 54.419 53.050 0.032 0.000 0.863 23 N CB -0.104 38.391 38.487 0.014 0.000 0.983 23 N HN 0.287 nan 8.380 nan 0.000 0.429 24 M N 1.339 120.980 119.600 0.069 0.000 2.077 24 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 24 M C 2.265 178.628 176.300 0.104 0.000 1.070 24 M CA 1.344 56.700 55.300 0.093 0.000 1.125 24 M CB -0.112 32.572 32.600 0.140 0.000 1.339 24 M HN 0.147 nan 8.290 nan 0.000 0.409 25 A N -0.058 122.831 122.820 0.116 0.000 2.032 25 A HA -0.116 4.204 4.320 -0.000 0.000 0.221 25 A C 2.124 179.744 177.584 0.061 0.000 1.165 25 A CA 1.961 54.045 52.037 0.078 0.000 0.645 25 A CB -1.580 17.458 19.000 0.063 0.000 0.807 25 A HN 0.667 nan 8.150 nan 0.000 0.453 26 G N -1.167 107.670 108.800 0.062 0.000 2.425 26 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.213 26 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.213 26 G C 1.784 176.729 174.900 0.074 0.000 1.201 26 G CA 1.044 46.175 45.100 0.052 0.000 0.799 26 G HN 0.454 nan 8.290 nan 0.000 0.534 27 S N 0.395 116.160 115.700 0.108 0.000 2.378 27 S HA -0.223 4.246 4.470 -0.000 0.000 0.229 27 S C 2.223 176.965 174.600 0.236 0.000 1.052 27 S CA 1.665 59.986 58.200 0.200 0.000 1.084 27 S CB -0.443 62.848 63.200 0.152 0.000 0.950 27 S HN 0.295 nan 8.310 nan 0.000 0.440 28 L N 1.656 122.966 121.223 0.145 0.000 1.961 28 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 28 L C 2.268 179.209 176.870 0.119 0.000 1.072 28 L CA 1.693 56.612 54.840 0.131 0.000 0.749 28 L CB -0.920 41.192 42.059 0.088 0.000 0.889 28 L HN 0.156 nan 8.230 nan 0.000 0.432 29 V N 0.436 120.397 119.914 0.078 0.000 2.278 29 V HA -0.384 3.736 4.120 -0.000 0.000 0.251 29 V C 2.836 178.955 176.094 0.042 0.000 1.062 29 V CA 2.400 64.734 62.300 0.056 0.000 1.038 29 V CB -0.825 31.017 31.823 0.032 0.000 0.646 29 V HN 0.587 nan 8.190 nan 0.000 0.447 30 R N -0.032 120.473 120.500 0.009 0.000 2.088 30 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 30 R C 2.053 178.272 176.300 -0.135 0.000 1.136 30 R CA 2.406 58.434 56.100 -0.120 0.000 0.926 30 R CB -0.296 29.843 30.300 -0.269 0.000 0.837 30 R HN 0.723 nan 8.270 nan 0.000 0.429 31 H N -0.021 119.077 119.070 0.047 0.000 2.529 31 H HA 0.245 4.801 4.556 -0.000 0.000 0.277 31 H C 0.048 175.412 175.328 0.061 0.000 1.004 31 H CA 0.514 56.592 56.048 0.050 0.000 1.167 31 H CB 0.316 30.108 29.762 0.049 0.000 1.445 31 H HN 0.440 nan 8.280 nan 0.000 0.554 32 E N -0.624 119.685 120.200 0.182 0.000 3.708 32 E HA -0.259 4.091 4.350 -0.000 0.000 0.307 32 E C -0.521 176.164 176.600 0.143 0.000 0.696 32 E CA 1.451 57.940 56.400 0.147 0.000 1.048 32 E CB -1.577 28.201 29.700 0.129 0.000 1.556 32 E HN 0.489 nan 8.360 nan 0.000 0.448 33 I N 0.406 121.068 120.570 0.153 0.000 2.548 33 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 33 I C -0.056 176.128 176.117 0.113 0.000 1.103 33 I CA -0.887 60.502 61.300 0.148 0.000 1.049 33 I CB 1.608 39.707 38.000 0.164 0.000 1.232 33 I HN 0.118 nan 8.210 nan 0.000 0.429 34 I N 1.124 121.745 120.570 0.084 0.000 2.957 34 I HA 0.677 4.846 4.170 -0.000 0.000 0.310 34 I C -0.928 175.139 176.117 -0.083 0.000 1.063 34 I CA -0.902 60.391 61.300 -0.012 0.000 1.033 34 I CB 2.315 40.298 38.000 -0.027 0.000 1.230 34 I HN 0.585 nan 8.210 nan 0.000 0.447 35 K N 2.510 122.765 120.400 -0.242 0.000 2.182 35 K HA 0.640 4.960 4.320 -0.000 0.000 0.262 35 K C -1.183 175.266 176.600 -0.252 0.000 0.957 35 K CA -0.075 55.938 56.287 -0.456 0.000 0.842 35 K CB 1.965 33.993 32.500 -0.787 0.000 1.099 35 K HN 0.949 nan 8.250 nan 0.000 0.438 36 T N 0.580 115.008 114.554 -0.211 0.000 2.731 36 T HA 0.276 4.626 4.350 -0.000 0.000 0.300 36 T C -0.954 173.674 174.700 -0.121 0.000 1.283 36 T CA -0.469 61.556 62.100 -0.126 0.000 1.005 36 T CB 1.128 69.958 68.868 -0.063 0.000 1.420 36 T HN 0.783 nan 8.240 nan 0.000 0.503 37 T N 1.151 115.651 114.554 -0.090 0.000 2.860 37 T HA 0.288 4.638 4.350 -0.000 0.000 0.299 37 T C 1.385 176.041 174.700 -0.074 0.000 1.045 37 T CA -0.555 61.489 62.100 -0.093 0.000 1.071 37 T CB 0.476 69.300 68.868 -0.074 0.000 0.985 37 T HN 0.358 nan 8.240 nan 0.000 0.537 38 L N 2.582 123.752 121.223 -0.088 0.000 1.994 38 L HA 0.187 4.527 4.340 -0.000 0.000 0.208 38 L C -0.782 176.070 176.870 -0.030 0.000 1.071 38 L CA 1.349 56.151 54.840 -0.064 0.000 0.745 38 L CB -2.124 39.885 42.059 -0.084 0.000 0.892 38 L HN 0.539 nan 8.230 nan 0.000 0.431 39 P HA -0.213 nan 4.420 nan 0.000 0.216 39 P C 1.569 178.895 177.300 0.043 0.000 1.157 39 P CA 1.832 64.934 63.100 0.002 0.000 0.880 39 P CB 0.004 31.704 31.700 0.000 0.000 0.791 40 K N -0.653 119.784 120.400 0.061 0.000 2.044 40 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 40 K C 2.095 178.787 176.600 0.153 0.000 1.049 40 K CA 1.736 58.120 56.287 0.161 0.000 0.927 40 K CB -0.932 31.620 32.500 0.086 0.000 0.713 40 K HN 0.009 nan 8.250 nan 0.000 0.443 41 A N 1.589 124.445 122.820 0.061 0.000 1.848 41 A HA -0.331 3.989 4.320 -0.000 0.000 0.217 41 A C 1.908 179.494 177.584 0.004 0.000 1.220 41 A CA 2.351 54.407 52.037 0.033 0.000 0.645 41 A CB -0.811 18.193 19.000 0.006 0.000 0.842 41 A HN 0.258 nan 8.150 nan 0.000 0.451 42 K N -0.764 119.630 120.400 -0.010 0.000 2.169 42 K HA -0.265 4.055 4.320 -0.000 0.000 0.213 42 K C 2.075 178.631 176.600 -0.073 0.000 1.050 42 K CA 2.221 58.487 56.287 -0.033 0.000 0.935 42 K CB -0.172 32.312 32.500 -0.026 0.000 0.722 42 K HN 0.602 nan 8.250 nan 0.000 0.468 43 E N 0.175 120.321 120.200 -0.090 0.000 2.046 43 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 43 E C 1.984 178.354 176.600 -0.384 0.000 0.982 43 E CA 0.721 56.969 56.400 -0.254 0.000 0.800 43 E CB -0.258 29.256 29.700 -0.309 0.000 0.756 43 E HN 0.169 nan 8.360 nan 0.000 0.449 44 L N 2.275 123.339 121.223 -0.266 0.000 2.211 44 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 44 L C 1.981 178.768 176.870 -0.138 0.000 1.092 44 L CA 1.690 56.426 54.840 -0.173 0.000 0.767 44 L CB -0.413 41.680 42.059 0.057 0.000 0.894 44 L HN 0.020 nan 8.230 nan 0.000 0.437 45 R N -1.052 119.379 120.500 -0.115 0.000 2.148 45 R HA -0.046 4.294 4.340 -0.000 0.000 0.227 45 R C 2.155 178.394 176.300 -0.102 0.000 1.103 45 R CA 1.002 57.051 56.100 -0.085 0.000 0.983 45 R CB -0.464 29.793 30.300 -0.071 0.000 0.874 45 R HN 0.413 nan 8.270 nan 0.000 0.451 46 R N 0.611 121.018 120.500 -0.154 0.000 2.119 46 R HA 0.002 4.342 4.340 -0.000 0.000 0.222 46 R C 2.227 178.446 176.300 -0.134 0.000 1.088 46 R CA 0.999 57.015 56.100 -0.140 0.000 0.984 46 R CB -0.173 30.027 30.300 -0.168 0.000 0.884 46 R HN 0.087 nan 8.270 nan 0.000 0.447 47 V N 0.260 120.064 119.914 -0.183 0.000 2.255 47 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 47 V C 2.357 178.408 176.094 -0.071 0.000 1.038 47 V CA 1.346 63.568 62.300 -0.129 0.000 1.008 47 V CB -0.398 31.334 31.823 -0.152 0.000 0.645 47 V HN 0.040 nan 8.190 nan 0.000 0.449 48 V N -0.229 119.647 119.914 -0.063 0.000 2.379 48 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 48 V C 2.502 178.567 176.094 -0.049 0.000 1.044 48 V CA 1.820 64.095 62.300 -0.041 0.000 1.036 48 V CB -0.441 31.369 31.823 -0.022 0.000 0.664 48 V HN 0.595 nan 8.190 nan 0.000 0.453 49 E N -0.199 119.989 120.200 -0.020 0.000 2.077 49 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 49 E C -0.307 176.317 176.600 0.039 0.000 0.989 49 E CA 1.609 58.049 56.400 0.065 0.000 0.800 49 E CB -0.968 28.790 29.700 0.095 0.000 0.746 49 E HN 0.547 nan 8.360 nan 0.000 0.452 50 P HA -0.130 nan 4.420 nan 0.000 0.219 50 P C 1.306 178.558 177.300 -0.080 0.000 1.150 50 P CA 0.674 63.765 63.100 -0.015 0.000 0.814 50 P CB 0.091 31.781 31.700 -0.018 0.000 0.787 51 L N -0.423 120.744 121.223 -0.093 0.000 1.978 51 L HA -0.220 4.120 4.340 -0.000 0.000 0.218 51 L C 2.328 179.053 176.870 -0.243 0.000 1.075 51 L CA 1.875 56.637 54.840 -0.130 0.000 0.767 51 L CB -1.593 40.408 42.059 -0.097 0.000 0.890 51 L HN -0.040 nan 8.230 nan 0.000 0.434 52 I N -0.724 119.658 120.570 -0.312 0.000 2.068 52 I HA -0.409 3.761 4.170 -0.000 0.000 0.238 52 I C 2.346 178.160 176.117 -0.506 0.000 1.046 52 I CA 2.236 63.219 61.300 -0.527 0.000 1.306 52 I CB -1.622 35.777 38.000 -1.003 0.000 1.023 52 I HN 0.315 nan 8.210 nan 0.000 0.399 53 T N 1.755 116.064 114.554 -0.410 0.000 2.685 53 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 53 T C 1.920 176.531 174.700 -0.149 0.000 1.034 53 T CA 1.701 63.698 62.100 -0.172 0.000 1.149 53 T CB -0.622 68.255 68.868 0.015 0.000 0.860 53 T HN 0.194 nan 8.240 nan 0.000 0.449 54 L N 1.437 122.562 121.223 -0.163 0.000 2.046 54 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 54 L C 2.559 179.291 176.870 -0.230 0.000 1.077 54 L CA 1.905 56.669 54.840 -0.126 0.000 0.747 54 L CB -1.061 40.943 42.059 -0.092 0.000 0.896 54 L HN 0.259 nan 8.230 nan 0.000 0.432 55 A N -1.231 121.275 122.820 -0.523 0.000 2.168 55 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 55 A C 2.102 179.480 177.584 -0.343 0.000 1.152 55 A CA 0.886 52.349 52.037 -0.957 0.000 0.716 55 A CB -0.580 17.691 19.000 -1.216 0.000 0.794 55 A HN 0.471 nan 8.150 nan 0.000 0.465 56 K N -0.183 120.099 120.400 -0.196 0.000 2.360 56 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 56 K C -0.312 176.297 176.600 0.016 0.000 1.046 56 K CA 1.055 57.304 56.287 -0.063 0.000 0.940 56 K CB -0.166 32.315 32.500 -0.032 0.000 0.748 56 K HN 0.363 nan 8.250 nan 0.000 0.465 57 T N 1.396 115.980 114.554 0.050 0.000 2.991 57 T HA 0.085 4.435 4.350 -0.000 0.000 0.347 57 T C -1.071 173.757 174.700 0.214 0.000 1.122 57 T CA -0.786 61.378 62.100 0.106 0.000 1.062 57 T CB 1.254 70.169 68.868 0.079 0.000 1.043 57 T HN -0.022 nan 8.240 nan 0.000 0.491 58 D N 2.872 123.403 120.400 0.218 0.000 2.348 58 D HA 0.462 5.102 4.640 -0.000 0.000 0.253 58 D C -0.190 176.160 176.300 0.082 0.000 1.161 58 D CA 0.480 54.623 54.000 0.238 0.000 0.876 58 D CB 0.567 41.474 40.800 0.178 0.000 1.160 58 D HN 0.553 nan 8.370 nan 0.000 0.459 59 S N 1.647 117.350 115.700 0.004 0.000 2.580 59 S HA 0.140 4.610 4.470 -0.000 0.000 0.281 59 S C 0.564 175.103 174.600 -0.101 0.000 1.129 59 S CA -0.714 57.466 58.200 -0.033 0.000 0.862 59 S CB 0.794 64.005 63.200 0.019 0.000 1.090 59 S HN 0.070 nan 8.310 nan 0.000 0.451 60 V N 2.509 122.367 119.914 -0.093 0.000 2.252 60 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 60 V C 3.162 179.209 176.094 -0.077 0.000 1.056 60 V CA 2.939 65.173 62.300 -0.109 0.000 1.022 60 V CB -1.722 30.054 31.823 -0.078 0.000 0.641 60 V HN 1.121 nan 8.190 nan 0.000 0.445 61 A N 0.216 123.018 122.820 -0.031 0.000 1.884 61 A HA -0.363 3.957 4.320 -0.000 0.000 0.219 61 A C 2.056 179.659 177.584 0.032 0.000 1.197 61 A CA 2.744 54.783 52.037 0.003 0.000 0.637 61 A CB -1.016 17.995 19.000 0.018 0.000 0.827 61 A HN 0.736 nan 8.150 nan 0.000 0.450 62 N N -1.178 117.555 118.700 0.055 0.000 2.188 62 N HA -0.120 4.619 4.740 -0.000 0.000 0.184 62 N C 1.961 177.611 175.510 0.233 0.000 1.018 62 N CA 0.966 54.120 53.050 0.174 0.000 0.858 62 N CB -0.153 38.501 38.487 0.278 0.000 0.989 62 N HN 0.480 nan 8.380 nan 0.000 0.426 63 R N 0.980 121.433 120.500 -0.078 0.000 2.120 63 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 63 R C 2.100 178.438 176.300 0.064 0.000 1.123 63 R CA 0.882 56.868 56.100 -0.190 0.000 0.975 63 R CB -0.082 29.895 30.300 -0.539 0.000 0.866 63 R HN 0.240 nan 8.270 nan 0.000 0.446 64 R N 0.219 120.741 120.500 0.035 0.000 2.090 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.228 64 R C 2.146 178.555 176.300 0.182 0.000 1.110 64 R CA 0.745 56.898 56.100 0.089 0.000 0.973 64 R CB -0.335 29.982 30.300 0.028 0.000 0.869 64 R HN 0.115 nan 8.270 nan 0.000 0.440 65 L N 1.093 122.405 121.223 0.148 0.000 1.988 65 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 65 L C 2.247 179.218 176.870 0.168 0.000 1.071 65 L CA 2.004 56.928 54.840 0.139 0.000 0.744 65 L CB -1.288 40.839 42.059 0.114 0.000 0.893 65 L HN 0.116 nan 8.230 nan 0.000 0.433 66 A N -0.738 122.216 122.820 0.224 0.000 1.940 66 A HA -0.359 3.961 4.320 -0.000 0.000 0.221 66 A C 2.326 180.041 177.584 0.220 0.000 1.190 66 A CA 2.486 54.669 52.037 0.245 0.000 0.647 66 A CB -1.391 17.891 19.000 0.470 0.000 0.821 66 A HN 0.639 nan 8.150 nan 0.000 0.457 67 F N -0.057 119.948 119.950 0.091 0.000 2.615 67 F HA 0.317 4.844 4.527 -0.000 0.000 0.297 67 F C 2.227 178.053 175.800 0.044 0.000 1.124 67 F CA 0.769 58.805 58.000 0.060 0.000 1.451 67 F CB -0.083 38.940 39.000 0.037 0.000 1.103 67 F HN 0.226 nan 8.300 nan 0.000 0.569 68 A N 1.481 124.356 122.820 0.091 0.000 1.929 68 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 68 A C 1.426 178.962 177.584 -0.080 0.000 1.176 68 A CA 0.380 52.409 52.037 -0.013 0.000 0.628 68 A CB -0.396 18.649 19.000 0.075 0.000 0.816 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 R N -0.939 119.541 120.500 -0.033 0.000 2.583 69 R HA 0.384 4.724 4.340 -0.000 0.000 0.268 69 R C 1.243 177.495 176.300 -0.080 0.000 1.101 69 R CA 0.652 56.729 56.100 -0.037 0.000 1.180 69 R CB -0.409 29.892 30.300 0.002 0.000 1.128 69 R HN 0.669 nan 8.270 nan 0.000 0.568 70 T N -1.982 112.532 114.554 -0.065 0.000 12.481 70 T HA -0.391 3.959 4.350 -0.000 0.000 0.418 70 T C 0.692 175.276 174.700 -0.192 0.000 1.450 70 T CA 1.749 63.801 62.100 -0.080 0.000 2.393 70 T CB -1.147 67.708 68.868 -0.022 0.000 2.837 70 T HN 0.864 nan 8.240 nan 0.000 0.792 71 R N 2.383 122.632 120.500 -0.419 0.000 3.127 71 R HA -0.055 4.285 4.340 -0.000 0.000 0.247 71 R C -0.878 175.176 176.300 -0.410 0.000 0.896 71 R CA 1.359 56.995 56.100 -0.773 0.000 0.624 71 R CB -1.766 28.250 30.300 -0.475 0.000 1.154 71 R HN 1.059 nan 8.270 nan 0.000 0.474 72 D N -0.793 119.486 120.400 -0.201 0.000 2.369 72 D HA 0.150 4.790 4.640 -0.000 0.000 0.212 72 D C -0.114 176.309 176.300 0.205 0.000 1.326 72 D CA -0.582 53.453 54.000 0.058 0.000 0.933 72 D CB 0.443 41.254 40.800 0.018 0.000 1.516 72 D HN 0.201 nan 8.370 nan 0.000 0.557 73 N N 1.753 120.623 118.700 0.284 0.000 2.331 73 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 73 N C 1.450 177.039 175.510 0.131 0.000 1.019 73 N CA 0.692 53.882 53.050 0.233 0.000 0.881 73 N CB 0.328 38.902 38.487 0.145 0.000 0.972 73 N HN 0.588 nan 8.380 nan 0.000 0.435 74 E N 1.001 121.259 120.200 0.097 0.000 2.031 74 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 74 E C 1.888 178.532 176.600 0.074 0.000 0.994 74 E CA 1.365 57.804 56.400 0.064 0.000 0.800 74 E CB -0.043 29.680 29.700 0.038 0.000 0.752 74 E HN 0.468 nan 8.360 nan 0.000 0.447 75 I N -0.552 120.063 120.570 0.075 0.000 2.676 75 I HA -0.097 4.073 4.170 -0.000 0.000 0.259 75 I C 2.160 178.346 176.117 0.114 0.000 1.194 75 I CA 0.765 62.107 61.300 0.069 0.000 1.473 75 I CB -0.073 37.954 38.000 0.045 0.000 1.096 75 I HN 0.059 nan 8.210 nan 0.000 0.443 76 V N 1.174 121.186 119.914 0.165 0.000 2.667 76 V HA -0.022 4.098 4.120 -0.000 0.000 0.252 76 V C 2.602 178.873 176.094 0.295 0.000 1.065 76 V CA 1.661 64.117 62.300 0.259 0.000 1.083 76 V CB -0.601 31.401 31.823 0.299 0.000 0.692 76 V HN 0.570 nan 8.190 nan 0.000 0.468 77 A N -0.515 122.410 122.820 0.176 0.000 2.016 77 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 77 A C 2.256 179.928 177.584 0.146 0.000 1.162 77 A CA 1.675 53.796 52.037 0.140 0.000 0.662 77 A CB -0.396 18.649 19.000 0.075 0.000 0.812 77 A HN 0.600 nan 8.150 nan 0.000 0.450 78 K N -0.285 120.185 120.400 0.116 0.000 1.980 78 K HA 0.074 4.394 4.320 -0.000 0.000 0.208 78 K C 0.106 176.753 176.600 0.079 0.000 1.043 78 K CA 0.287 56.623 56.287 0.081 0.000 0.938 78 K CB -0.414 32.116 32.500 0.050 0.000 0.724 78 K HN 0.418 nan 8.250 nan 0.000 0.438 79 L N 1.974 123.225 121.223 0.047 0.000 2.615 79 L HA -0.154 4.186 4.340 -0.000 0.000 0.284 79 L C 0.211 177.093 176.870 0.020 0.000 1.237 79 L CA 0.562 55.345 54.840 -0.095 0.000 0.905 79 L CB -0.136 41.805 42.059 -0.198 0.000 1.149 79 L HN 0.479 nan 8.230 nan 0.000 0.499 80 F N -0.536 119.418 119.950 0.007 0.000 2.462 80 F HA -0.343 4.184 4.527 -0.000 0.000 0.725 80 F C 1.631 177.433 175.800 0.004 0.000 0.487 80 F CA 1.333 59.336 58.000 0.005 0.000 1.003 80 F CB -1.144 37.861 39.000 0.009 0.000 1.807 80 F HN 0.529 nan 8.300 nan 0.000 0.273 81 N N 0.468 119.295 118.700 0.213 0.000 2.197 81 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 81 N C 1.503 177.050 175.510 0.062 0.000 1.030 81 N CA 1.838 54.954 53.050 0.110 0.000 0.851 81 N CB -0.138 38.398 38.487 0.082 0.000 1.003 81 N HN 0.619 nan 8.380 nan 0.000 0.430 82 E N -0.092 120.138 120.200 0.050 0.000 2.118 82 E HA 0.107 4.456 4.350 -0.000 0.000 0.203 82 E C 1.655 178.256 176.600 0.002 0.000 0.958 82 E CA -0.221 56.188 56.400 0.015 0.000 0.957 82 E CB -0.213 29.496 29.700 0.014 0.000 1.205 82 E HN -0.081 nan 8.360 nan 0.000 0.494 83 L N 1.575 122.812 121.223 0.023 0.000 2.089 83 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 83 L C 2.286 179.204 176.870 0.079 0.000 1.079 83 L CA 2.163 57.051 54.840 0.080 0.000 0.758 83 L CB -1.478 40.637 42.059 0.093 0.000 0.891 83 L HN 0.322 nan 8.230 nan 0.000 0.433 84 G N 0.047 108.833 108.800 -0.025 0.000 2.484 84 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 84 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 84 G C -0.735 174.166 174.900 0.002 0.000 1.219 84 G CA 0.874 45.939 45.100 -0.058 0.000 0.791 84 G HN 0.396 nan 8.290 nan 0.000 0.550 85 P HA 0.006 nan 4.420 nan 0.000 0.233 85 P C 1.476 178.750 177.300 -0.043 0.000 1.167 85 P CA 0.704 63.803 63.100 -0.001 0.000 0.770 85 P CB 0.092 31.796 31.700 0.007 0.000 0.837 86 R N 0.199 120.638 120.500 -0.103 0.000 2.066 86 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 86 R C 1.212 177.318 176.300 -0.323 0.000 1.131 86 R CA 1.529 57.467 56.100 -0.270 0.000 0.955 86 R CB -0.955 29.078 30.300 -0.444 0.000 0.851 86 R HN 0.019 nan 8.270 nan 0.000 0.432 87 F N 0.909 120.856 119.950 -0.006 0.000 2.713 87 F HA 0.414 4.941 4.527 -0.000 0.000 0.294 87 F C 1.624 177.460 175.800 0.060 0.000 1.152 87 F CA -0.007 58.028 58.000 0.057 0.000 1.385 87 F CB 0.305 39.327 39.000 0.038 0.000 0.981 87 F HN 0.190 nan 8.300 nan 0.000 0.514 88 A N 0.038 122.930 122.820 0.120 0.000 1.948 88 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 88 A C 1.972 179.624 177.584 0.114 0.000 1.177 88 A CA 2.090 54.182 52.037 0.091 0.000 0.636 88 A CB -0.658 18.368 19.000 0.044 0.000 0.815 88 A HN 0.335 nan 8.150 nan 0.000 0.449 89 S N -1.961 113.811 115.700 0.120 0.000 2.661 89 S HA 0.447 4.917 4.470 -0.000 0.000 0.245 89 S C -0.017 174.656 174.600 0.121 0.000 1.117 89 S CA -0.579 57.681 58.200 0.100 0.000 1.091 89 S CB -0.065 63.171 63.200 0.060 0.000 0.887 89 S HN 0.453 nan 8.310 nan 0.000 0.491 90 R N 0.929 121.549 120.500 0.200 0.000 2.288 90 R HA 0.674 5.014 4.340 -0.000 0.000 0.326 90 R C 1.327 177.679 176.300 0.087 0.000 0.959 90 R CA 0.139 56.339 56.100 0.166 0.000 0.834 90 R CB 0.691 31.168 30.300 0.295 0.000 1.157 90 R HN 0.277 nan 8.270 nan 0.000 0.470 91 A N 3.683 126.507 122.820 0.007 0.000 1.893 91 A HA -0.164 4.156 4.320 -0.000 0.000 0.222 91 A C 1.003 178.489 177.584 -0.162 0.000 1.309 91 A CA 2.134 54.145 52.037 -0.044 0.000 0.681 91 A CB -0.666 18.302 19.000 -0.053 0.000 0.842 91 A HN 0.822 nan 8.150 nan 0.000 0.468 92 G N -5.748 102.842 108.800 -0.350 0.000 2.570 92 G HA2 0.554 4.514 3.960 -0.000 0.000 0.310 92 G HA3 0.554 4.514 3.960 -0.000 0.000 0.310 92 G C 0.616 175.043 174.900 -0.787 0.000 1.266 92 G CA 0.526 45.194 45.100 -0.721 0.000 0.825 92 G HN 1.899 nan 8.290 nan 0.000 0.483 93 G N -1.266 107.121 108.800 -0.688 0.000 2.314 93 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.292 93 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.292 93 G C 0.497 175.140 174.900 -0.427 0.000 1.059 93 G CA 0.968 45.821 45.100 -0.411 0.000 0.982 93 G HN 1.040 nan 8.290 nan 0.000 0.505 94 Y N -0.454 119.669 120.300 -0.295 0.000 2.632 94 Y HA 0.333 4.883 4.550 -0.000 0.000 0.301 94 Y C 1.796 177.488 175.900 -0.347 0.000 1.172 94 Y CA 0.935 58.673 58.100 -0.603 0.000 1.328 94 Y CB 0.257 38.022 38.460 -1.159 0.000 1.016 94 Y HN 0.296 nan 8.280 nan 0.000 0.529 95 T N 0.777 115.278 114.554 -0.088 0.000 2.912 95 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 95 T C -0.978 173.714 174.700 -0.013 0.000 1.052 95 T CA -1.017 61.071 62.100 -0.021 0.000 0.996 95 T CB 1.452 70.308 68.868 -0.021 0.000 1.070 95 T HN 0.327 nan 8.240 nan 0.000 0.465 96 R N 2.792 123.303 120.500 0.020 0.000 2.744 96 R HA 0.797 5.137 4.340 -0.000 0.000 0.279 96 R C -1.407 174.912 176.300 0.032 0.000 0.977 96 R CA -0.867 55.243 56.100 0.016 0.000 0.906 96 R CB 1.225 31.540 30.300 0.024 0.000 1.197 96 R HN 0.473 nan 8.270 nan 0.000 0.463 97 I N 2.898 123.483 120.570 0.025 0.000 2.525 97 I HA 0.353 4.523 4.170 -0.000 0.000 0.301 97 I C -0.533 175.614 176.117 0.049 0.000 0.992 97 I CA -1.260 60.065 61.300 0.040 0.000 1.162 97 I CB 1.912 39.924 38.000 0.021 0.000 1.332 97 I HN 0.458 nan 8.210 nan 0.000 0.458 98 L N 6.123 127.398 121.223 0.086 0.000 2.442 98 L HA 0.348 4.688 4.340 -0.000 0.000 0.261 98 L C -0.387 176.550 176.870 0.112 0.000 1.000 98 L CA -0.693 54.199 54.840 0.087 0.000 0.882 98 L CB 0.992 43.095 42.059 0.073 0.000 1.207 98 L HN 0.500 nan 8.230 nan 0.000 0.443 99 K N 1.595 122.032 120.400 0.062 0.000 2.485 99 K HA 0.177 4.497 4.320 -0.000 0.000 0.277 99 K C 0.397 177.044 176.600 0.077 0.000 0.990 99 K CA -0.065 56.247 56.287 0.041 0.000 0.994 99 K CB 0.628 33.138 32.500 0.018 0.000 0.906 99 K HN 0.783 nan 8.250 nan 0.000 0.488 100 C N -0.779 118.560 119.300 0.065 0.000 3.367 100 C HA 0.274 4.734 4.460 -0.000 0.000 0.314 100 C C 0.733 175.777 174.990 0.091 0.000 2.460 100 C CA -0.937 58.153 59.018 0.119 0.000 1.352 100 C CB -0.858 27.026 27.740 0.240 0.000 2.457 100 C HN 0.896 nan 8.230 nan 0.000 0.531 101 G N 0.776 109.592 108.800 0.027 0.000 2.469 101 G HA2 0.318 4.278 3.960 -0.000 0.000 0.229 101 G HA3 0.318 4.278 3.960 -0.000 0.000 0.229 101 G C -0.311 174.639 174.900 0.082 0.000 1.222 101 G CA 0.941 45.889 45.100 -0.253 0.000 0.861 101 G HN 1.333 nan 8.290 nan 0.000 0.538 102 F N -1.503 118.448 119.950 0.002 0.000 2.286 102 F HA -0.092 4.435 4.527 -0.000 0.000 0.503 102 F C 0.796 176.592 175.800 -0.006 0.000 1.250 102 F CA -0.258 57.741 58.000 -0.001 0.000 1.636 102 F CB -1.410 37.592 39.000 0.004 0.000 2.520 102 F HN 0.754 nan 8.300 nan 0.000 0.717 103 R N 1.247 121.785 120.500 0.062 0.000 2.538 103 R HA 0.285 4.625 4.340 -0.000 0.000 0.273 103 R C 1.370 177.715 176.300 0.074 0.000 0.967 103 R CA 0.896 57.021 56.100 0.041 0.000 1.101 103 R CB 0.648 30.946 30.300 -0.003 0.000 0.908 103 R HN 0.592 nan 8.270 nan 0.000 0.411 104 A N 3.825 126.677 122.820 0.053 0.000 1.897 104 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 104 A C 2.034 179.639 177.584 0.036 0.000 1.181 104 A CA 1.389 53.456 52.037 0.049 0.000 0.620 104 A CB -0.743 18.277 19.000 0.034 0.000 0.821 104 A HN 0.920 nan 8.150 nan 0.000 0.443 105 G N 0.119 108.934 108.800 0.024 0.000 2.470 105 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 105 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 105 G C 0.692 175.604 174.900 0.019 0.000 1.121 105 G CA 1.594 46.704 45.100 0.016 0.000 0.766 105 G HN 0.709 nan 8.290 nan 0.000 0.553 106 D N -3.031 117.385 120.400 0.027 0.000 2.583 106 D HA -0.013 4.627 4.640 -0.000 0.000 0.282 106 D C 0.583 176.913 176.300 0.050 0.000 1.485 106 D CA -0.172 53.845 54.000 0.028 0.000 0.834 106 D CB -1.613 39.194 40.800 0.012 0.000 1.258 106 D HN 0.215 nan 8.370 nan 0.000 0.470 107 N N -0.068 118.681 118.700 0.082 0.000 2.753 107 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 107 N C -0.259 175.338 175.510 0.145 0.000 1.097 107 N CA 0.481 53.628 53.050 0.161 0.000 0.786 107 N CB -0.897 37.674 38.487 0.140 0.000 1.137 107 N HN 0.451 nan 8.380 nan 0.000 0.566 108 A N 1.340 124.184 122.820 0.041 0.000 2.492 108 A HA 0.297 4.617 4.320 -0.000 0.000 0.254 108 A C -1.869 175.616 177.584 -0.165 0.000 1.091 108 A CA -0.691 51.323 52.037 -0.039 0.000 0.768 108 A CB 0.327 19.299 19.000 -0.048 0.000 1.028 108 A HN 0.232 nan 8.150 nan 0.000 0.498 109 P HA 0.125 nan 4.420 nan 0.000 0.271 109 P C -0.588 176.483 177.300 -0.382 0.000 1.226 109 P CA 0.352 63.074 63.100 -0.629 0.000 0.765 109 P CB 0.773 32.196 31.700 -0.461 0.000 0.835 110 M N 2.382 121.756 119.600 -0.377 0.000 2.811 110 M HA 0.775 5.255 4.480 -0.000 0.000 0.303 110 M C 0.043 176.247 176.300 -0.160 0.000 1.227 110 M CA -0.919 54.252 55.300 -0.216 0.000 0.874 110 M CB 2.175 34.669 32.600 -0.177 0.000 1.681 110 M HN 0.423 nan 8.290 nan 0.000 0.500 111 A N 0.566 123.306 122.820 -0.135 0.000 2.604 111 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 111 A C -2.186 175.339 177.584 -0.098 0.000 1.067 111 A CA -0.614 51.389 52.037 -0.056 0.000 0.683 111 A CB 1.112 20.093 19.000 -0.032 0.000 1.281 111 A HN 0.697 nan 8.150 nan 0.000 0.407 112 Y N 0.473 120.762 120.300 -0.018 0.000 2.308 112 Y HA 0.601 5.150 4.550 -0.000 0.000 0.329 112 Y C 0.307 176.207 175.900 -0.001 0.000 1.111 112 Y CA 0.168 58.264 58.100 -0.007 0.000 1.179 112 Y CB 1.621 40.081 38.460 -0.001 0.000 1.201 112 Y HN 0.674 nan 8.280 nan 0.000 0.483 113 I N 4.241 124.893 120.570 0.137 0.000 2.509 113 I HA 0.465 4.635 4.170 -0.000 0.000 0.293 113 I C -1.327 174.861 176.117 0.118 0.000 1.020 113 I CA -0.418 60.943 61.300 0.101 0.000 1.088 113 I CB 1.426 39.458 38.000 0.054 0.000 1.267 113 I HN 0.815 nan 8.210 nan 0.000 0.430 114 E N 7.019 127.280 120.200 0.103 0.000 2.356 114 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 114 E C -1.574 175.087 176.600 0.101 0.000 0.904 114 E CA -0.978 55.487 56.400 0.109 0.000 0.757 114 E CB 1.956 31.718 29.700 0.104 0.000 1.232 114 E HN 0.579 nan 8.360 nan 0.000 0.442 115 L N 1.677 122.976 121.223 0.127 0.000 2.482 115 L HA 0.084 4.424 4.340 -0.000 0.000 0.273 115 L C 0.736 177.736 176.870 0.217 0.000 1.228 115 L CA -0.356 54.593 54.840 0.182 0.000 0.827 115 L CB 0.774 42.981 42.059 0.247 0.000 1.099 115 L HN 0.569 nan 8.230 nan 0.000 0.494 116 V N 1.224 121.342 119.914 0.340 0.000 3.140 116 V HA 0.116 4.236 4.120 -0.000 0.000 0.379 116 V C -0.475 175.744 176.094 0.207 0.000 1.296 116 V CA 0.815 63.270 62.300 0.259 0.000 1.351 116 V CB -1.119 30.850 31.823 0.243 0.000 1.311 116 V HN 1.077 nan 8.190 nan 0.000 0.508 117 D N -1.863 118.627 120.400 0.149 0.000 1.765 117 D HA 0.035 4.675 4.640 -0.000 0.000 0.706 117 D C 1.363 177.684 176.300 0.034 0.000 0.679 117 D CA 0.057 54.087 54.000 0.050 0.000 1.216 117 D CB -0.059 40.727 40.800 -0.023 0.000 1.313 117 D HN 0.238 nan 8.370 nan 0.000 0.436 118 R N 0.186 120.721 120.500 0.058 0.000 1.302 118 R HA -0.386 3.954 4.340 -0.000 0.000 0.040 118 R C 1.377 177.691 176.300 0.024 0.000 0.959 118 R CA 2.450 58.582 56.100 0.053 0.000 1.644 118 R CB -2.200 28.136 30.300 0.060 0.000 0.352 118 R HN 0.328 nan 8.270 nan 0.000 0.620 119 S N 0.150 115.859 115.700 0.015 0.000 4.158 119 S HA -0.364 4.106 4.470 -0.000 0.000 0.535 119 S C 0.455 175.066 174.600 0.017 0.000 1.843 119 S CA 2.781 60.985 58.200 0.008 0.000 4.225 119 S CB -1.087 62.110 63.200 -0.004 0.000 0.460 119 S HN 0.699 nan 8.310 nan 0.000 0.454 120 E N 0.000 120.211 120.200 0.019 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.416 56.400 0.026 0.000 0.976 120 E CB 0.000 29.726 29.700 0.044 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440