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 2os5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMVRVATNLP DKDVPANFEE RLTDLLAESM NKPRNRIAIE VLAGQRITHG DATA SEQUENCE ASRNPVAVIK VESIGALSAD DNIRHTQKIT QFCQDTLKLP KDKVIITYFD DATA SEQUENCE LQPIHVGFNG TTVAAATM 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.266 177.300 -0.056 0.000 1.155 1 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 1 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 2 M N 0.850 120.434 119.600 -0.027 0.000 2.151 2 M HA 0.551 5.031 4.480 -0.000 0.000 0.290 2 M C -0.960 175.337 176.300 -0.006 0.000 0.965 2 M CA -0.450 54.834 55.300 -0.026 0.000 0.930 2 M CB 2.204 34.785 32.600 -0.031 0.000 1.560 2 M HN 0.007 nan 8.290 nan 0.000 0.438 3 V N 2.886 122.798 119.914 -0.003 0.000 2.604 3 V HA 0.699 4.819 4.120 -0.000 0.000 0.305 3 V C -0.448 175.660 176.094 0.025 0.000 1.043 3 V CA -0.828 61.481 62.300 0.015 0.000 0.888 3 V CB 2.290 34.120 31.823 0.013 0.000 0.995 3 V HN 0.750 nan 8.190 nan 0.000 0.429 4 R N 2.576 123.093 120.500 0.029 0.000 2.476 4 R HA 0.745 5.085 4.340 -0.000 0.000 0.305 4 R C -1.437 174.891 176.300 0.047 0.000 0.965 4 R CA -0.440 55.678 56.100 0.030 0.000 0.867 4 R CB 2.257 32.560 30.300 0.005 0.000 1.176 4 R HN 0.526 nan 8.270 nan 0.000 0.447 5 V N 2.455 122.408 119.914 0.065 0.000 2.378 5 V HA 0.705 4.825 4.120 -0.000 0.000 0.288 5 V C -0.372 175.723 176.094 0.002 0.000 1.016 5 V CA -0.776 61.563 62.300 0.064 0.000 0.840 5 V CB 1.601 33.518 31.823 0.158 0.000 0.994 5 V HN 0.896 nan 8.190 nan 0.000 0.431 6 A N 3.532 126.345 122.820 -0.012 0.000 2.330 6 A HA 0.908 5.228 4.320 -0.000 0.000 0.327 6 A C -0.208 177.347 177.584 -0.049 0.000 1.155 6 A CA -0.516 51.501 52.037 -0.032 0.000 0.803 6 A CB 1.878 20.866 19.000 -0.020 0.000 1.208 6 A HN 0.730 nan 8.150 nan 0.000 0.477 7 T N 0.105 114.620 114.554 -0.066 0.000 2.900 7 T HA 0.408 4.758 4.350 -0.000 0.000 0.303 7 T C 0.302 174.968 174.700 -0.056 0.000 1.142 7 T CA -0.282 61.776 62.100 -0.070 0.000 1.007 7 T CB 0.960 69.763 68.868 -0.109 0.000 1.156 7 T HN 0.745 nan 8.240 nan 0.000 0.490 8 N N 3.108 121.782 118.700 -0.043 0.000 2.398 8 N HA 0.126 4.866 4.740 -0.000 0.000 0.188 8 N C 0.453 175.939 175.510 -0.039 0.000 1.122 8 N CA -0.039 52.991 53.050 -0.033 0.000 0.866 8 N CB -0.479 37.998 38.487 -0.016 0.000 0.970 8 N HN 0.517 nan 8.380 nan 0.000 0.462 9 L N 1.718 122.909 121.223 -0.054 0.000 2.485 9 L HA 0.198 4.538 4.340 -0.000 0.000 0.275 9 L C -1.782 175.052 176.870 -0.061 0.000 1.207 9 L CA -1.529 53.276 54.840 -0.059 0.000 0.855 9 L CB 0.211 42.221 42.059 -0.080 0.000 1.114 9 L HN 0.020 nan 8.230 nan 0.000 0.485 10 P HA -0.020 nan 4.420 nan 0.000 0.272 10 P C -0.135 177.129 177.300 -0.059 0.000 1.230 10 P CA -0.229 62.843 63.100 -0.046 0.000 0.788 10 P CB 0.785 32.465 31.700 -0.034 0.000 0.949 11 D N 1.768 122.136 120.400 -0.053 0.000 2.158 11 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 11 D C 1.874 178.143 176.300 -0.053 0.000 0.995 11 D CA 1.807 55.772 54.000 -0.059 0.000 0.846 11 D CB -0.116 40.659 40.800 -0.042 0.000 0.941 11 D HN 0.472 nan 8.370 nan 0.000 0.456 12 K N -0.429 119.948 120.400 -0.039 0.000 2.280 12 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 12 K C 0.773 177.351 176.600 -0.037 0.000 1.047 12 K CA 1.451 57.720 56.287 -0.030 0.000 0.942 12 K CB 0.066 32.552 32.500 -0.022 0.000 0.739 12 K HN 0.083 nan 8.250 nan 0.000 0.457 13 D N 0.936 121.305 120.400 -0.052 0.000 2.350 13 D HA 0.040 4.680 4.640 -0.000 0.000 0.213 13 D C -0.290 175.958 176.300 -0.086 0.000 1.031 13 D CA 0.267 54.232 54.000 -0.059 0.000 0.861 13 D CB 0.529 41.293 40.800 -0.060 0.000 0.926 13 D HN -0.013 nan 8.370 nan 0.000 0.520 14 V N 3.303 123.151 119.914 -0.112 0.000 2.318 14 V HA 0.225 4.344 4.120 -0.000 0.000 0.271 14 V C -2.065 173.990 176.094 -0.065 0.000 1.030 14 V CA -1.701 60.494 62.300 -0.175 0.000 0.844 14 V CB 1.111 32.756 31.823 -0.296 0.000 1.015 14 V HN -0.104 nan 8.190 nan 0.000 0.460 15 P HA 0.052 nan 4.420 nan 0.000 0.266 15 P C 0.823 178.187 177.300 0.105 0.000 1.193 15 P CA 0.106 63.246 63.100 0.068 0.000 0.770 15 P CB 0.775 32.537 31.700 0.104 0.000 0.836 16 A N 3.218 126.083 122.820 0.075 0.000 2.070 16 A HA -0.204 4.115 4.320 -0.000 0.000 0.220 16 A C 1.300 178.949 177.584 0.109 0.000 1.159 16 A CA 1.808 53.890 52.037 0.075 0.000 0.656 16 A CB -1.128 17.901 19.000 0.048 0.000 0.800 16 A HN 0.731 nan 8.150 nan 0.000 0.453 17 N N -1.885 116.893 118.700 0.130 0.000 2.270 17 N HA 0.106 4.846 4.740 -0.000 0.000 0.198 17 N C 0.866 176.496 175.510 0.199 0.000 1.117 17 N CA 0.017 53.146 53.050 0.132 0.000 0.845 17 N CB -0.633 37.911 38.487 0.095 0.000 0.980 17 N HN 0.342 nan 8.380 nan 0.000 0.486 18 F N 1.774 121.787 119.950 0.105 0.000 2.063 18 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 18 F C 1.818 177.738 175.800 0.200 0.000 1.109 18 F CA 1.830 59.944 58.000 0.190 0.000 1.212 18 F CB 0.044 39.113 39.000 0.114 0.000 0.973 18 F HN -0.017 nan 8.300 nan 0.000 0.480 19 E N 0.171 120.551 120.200 0.300 0.000 2.051 19 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 19 E C 1.980 178.587 176.600 0.012 0.000 0.991 19 E CA 1.740 58.230 56.400 0.150 0.000 0.799 19 E CB -0.306 29.488 29.700 0.156 0.000 0.748 19 E HN 0.471 nan 8.360 nan 0.000 0.449 20 E N 0.328 120.546 120.200 0.030 0.000 2.077 20 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 20 E C 2.025 178.587 176.600 -0.063 0.000 0.989 20 E CA 0.957 57.351 56.400 -0.009 0.000 0.800 20 E CB -0.008 29.702 29.700 0.017 0.000 0.746 20 E HN 0.104 nan 8.360 nan 0.000 0.452 21 R N -0.090 120.376 120.500 -0.056 0.000 2.081 21 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 21 R C 2.307 178.351 176.300 -0.427 0.000 1.131 21 R CA 0.931 56.954 56.100 -0.129 0.000 0.960 21 R CB -0.479 29.873 30.300 0.087 0.000 0.856 21 R HN 0.169 nan 8.270 nan 0.000 0.436 22 L N 0.964 121.856 121.223 -0.551 0.000 2.093 22 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 22 L C 1.942 178.584 176.870 -0.380 0.000 1.085 22 L CA 1.859 56.278 54.840 -0.702 0.000 0.755 22 L CB -0.684 41.023 42.059 -0.585 0.000 0.904 22 L HN 0.080 nan 8.230 nan 0.000 0.435 23 T N -0.359 114.055 114.554 -0.233 0.000 2.635 23 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 23 T C 1.480 176.082 174.700 -0.163 0.000 1.040 23 T CA 1.765 63.771 62.100 -0.156 0.000 1.156 23 T CB -0.353 68.456 68.868 -0.098 0.000 0.863 23 T HN 0.375 nan 8.240 nan 0.000 0.430 24 D N 0.813 121.112 120.400 -0.168 0.000 2.117 24 D HA -0.027 4.613 4.640 -0.000 0.000 0.197 24 D C 2.063 178.262 176.300 -0.167 0.000 0.987 24 D CA 0.510 54.425 54.000 -0.141 0.000 0.829 24 D CB -0.558 40.172 40.800 -0.118 0.000 0.961 24 D HN 0.258 nan 8.370 nan 0.000 0.460 25 L N 0.187 121.255 121.223 -0.259 0.000 2.012 25 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 25 L C 2.172 178.929 176.870 -0.187 0.000 1.073 25 L CA 1.198 55.881 54.840 -0.262 0.000 0.748 25 L CB -0.104 41.675 42.059 -0.467 0.000 0.891 25 L HN 0.029 nan 8.230 nan 0.000 0.431 26 L N -0.660 120.440 121.223 -0.205 0.000 2.156 26 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 26 L C 2.822 179.608 176.870 -0.140 0.000 1.095 26 L CA 0.763 55.496 54.840 -0.178 0.000 0.770 26 L CB -0.802 41.147 42.059 -0.183 0.000 0.914 26 L HN 0.340 nan 8.230 nan 0.000 0.439 27 A N 0.257 123.005 122.820 -0.119 0.000 1.908 27 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 27 A C 2.203 179.747 177.584 -0.066 0.000 1.181 27 A CA 2.155 54.139 52.037 -0.087 0.000 0.627 27 A CB -0.421 18.532 19.000 -0.078 0.000 0.818 27 A HN 0.379 nan 8.150 nan 0.000 0.445 28 E N -0.383 119.778 120.200 -0.065 0.000 2.046 28 E HA -0.095 4.254 4.350 -0.000 0.000 0.190 28 E C 2.285 178.877 176.600 -0.014 0.000 0.982 28 E CA 1.427 57.803 56.400 -0.039 0.000 0.800 28 E CB -0.429 29.247 29.700 -0.041 0.000 0.756 28 E HN 0.422 nan 8.360 nan 0.000 0.449 29 S N -0.933 114.761 115.700 -0.010 0.000 2.382 29 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 29 S C 1.727 176.409 174.600 0.138 0.000 1.027 29 S CA 1.460 59.709 58.200 0.080 0.000 0.991 29 S CB -0.155 63.132 63.200 0.144 0.000 0.823 29 S HN 0.325 nan 8.310 nan 0.000 0.469 30 M N 0.644 120.243 119.600 -0.002 0.000 2.502 30 M HA 0.223 4.703 4.480 -0.000 0.000 0.243 30 M C 0.445 176.751 176.300 0.010 0.000 1.130 30 M CA -0.008 55.290 55.300 -0.002 0.000 1.055 30 M CB -0.045 32.447 32.600 -0.180 0.000 1.457 30 M HN 0.189 nan 8.290 nan 0.000 0.488 31 N N 2.560 121.259 118.700 -0.002 0.000 2.714 31 N HA -0.138 4.601 4.740 -0.000 0.000 0.253 31 N C -1.377 174.120 175.510 -0.022 0.000 1.024 31 N CA 0.750 53.794 53.050 -0.009 0.000 0.726 31 N CB -0.379 38.110 38.487 0.002 0.000 0.908 31 N HN 0.206 nan 8.380 nan 0.000 0.542 32 K N 0.307 120.683 120.400 -0.040 0.000 2.318 32 K HA 0.564 4.884 4.320 -0.000 0.000 0.249 32 K C -2.492 174.077 176.600 -0.052 0.000 0.942 32 K CA -1.739 54.519 56.287 -0.048 0.000 0.808 32 K CB 1.402 33.862 32.500 -0.066 0.000 1.189 32 K HN 0.015 nan 8.250 nan 0.000 0.428 33 P HA 0.224 nan 4.420 nan 0.000 0.268 33 P C 0.447 177.711 177.300 -0.059 0.000 1.204 33 P CA -0.112 62.960 63.100 -0.047 0.000 0.768 33 P CB 0.644 32.319 31.700 -0.042 0.000 0.842 34 R N 2.400 122.869 120.500 -0.052 0.000 2.117 34 R HA -0.179 4.161 4.340 -0.000 0.000 0.243 34 R C 1.564 177.830 176.300 -0.058 0.000 1.143 34 R CA 1.756 57.822 56.100 -0.056 0.000 0.968 34 R CB -0.547 29.726 30.300 -0.045 0.000 0.863 34 R HN 0.612 nan 8.270 nan 0.000 0.444 35 N N 0.466 119.137 118.700 -0.049 0.000 2.521 35 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 35 N C 0.702 176.149 175.510 -0.104 0.000 1.146 35 N CA 0.715 53.738 53.050 -0.046 0.000 0.893 35 N CB 0.164 38.645 38.487 -0.010 0.000 0.975 35 N HN 0.032 nan 8.380 nan 0.000 0.451 36 R N 0.110 120.530 120.500 -0.134 0.000 2.468 36 R HA 0.373 4.713 4.340 -0.000 0.000 0.280 36 R C -0.253 175.933 176.300 -0.190 0.000 0.963 36 R CA -0.178 55.790 56.100 -0.219 0.000 1.083 36 R CB 0.429 30.620 30.300 -0.182 0.000 1.200 36 R HN 0.298 nan 8.270 nan 0.000 0.541 37 I N 0.951 121.440 120.570 -0.135 0.000 2.389 37 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 37 I C -0.261 175.807 176.117 -0.081 0.000 0.999 37 I CA -0.848 60.389 61.300 -0.105 0.000 1.129 37 I CB 1.989 39.934 38.000 -0.093 0.000 1.288 37 I HN -0.126 nan 8.210 nan 0.000 0.444 38 A N 7.987 130.766 122.820 -0.068 0.000 2.330 38 A HA 0.858 5.178 4.320 -0.000 0.000 0.327 38 A C -0.705 176.868 177.584 -0.017 0.000 1.155 38 A CA -0.479 51.537 52.037 -0.036 0.000 0.803 38 A CB 0.968 19.950 19.000 -0.030 0.000 1.208 38 A HN 0.556 nan 8.150 nan 0.000 0.477 39 I N 1.941 122.514 120.570 0.005 0.000 2.447 39 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 39 I C -0.356 175.793 176.117 0.054 0.000 1.023 39 I CA -0.190 61.130 61.300 0.033 0.000 1.083 39 I CB 1.505 39.533 38.000 0.047 0.000 1.245 39 I HN 0.755 nan 8.210 nan 0.000 0.434 40 E N 4.798 125.030 120.200 0.054 0.000 2.179 40 E HA 0.640 4.990 4.350 -0.000 0.000 0.275 40 E C -1.072 175.569 176.600 0.067 0.000 0.945 40 E CA -0.774 55.656 56.400 0.049 0.000 0.792 40 E CB 3.134 32.848 29.700 0.024 0.000 1.125 40 E HN 0.248 nan 8.360 nan 0.000 0.397 41 V N 3.573 123.517 119.914 0.050 0.000 2.540 41 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 41 V C -1.024 175.060 176.094 -0.017 0.000 1.035 41 V CA -0.833 61.475 62.300 0.013 0.000 0.873 41 V CB 1.356 33.177 31.823 -0.003 0.000 0.992 41 V HN 0.459 nan 8.190 nan 0.000 0.428 42 L N 4.958 126.160 121.223 -0.036 0.000 2.366 42 L HA 0.791 5.131 4.340 -0.000 0.000 0.266 42 L C 0.341 177.176 176.870 -0.058 0.000 1.010 42 L CA 0.097 54.915 54.840 -0.037 0.000 0.879 42 L CB 1.201 43.246 42.059 -0.024 0.000 1.228 42 L HN 0.733 nan 8.230 nan 0.000 0.439 43 A N 1.326 124.106 122.820 -0.068 0.000 2.263 43 A HA 0.800 5.120 4.320 -0.000 0.000 0.318 43 A C 1.147 178.699 177.584 -0.054 0.000 1.111 43 A CA -0.040 51.949 52.037 -0.080 0.000 0.901 43 A CB 0.425 19.363 19.000 -0.104 0.000 1.280 43 A HN 1.164 nan 8.150 nan 0.000 0.503 44 G N -0.494 108.275 108.800 -0.051 0.000 2.258 44 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.274 44 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.274 44 G C 0.096 174.979 174.900 -0.028 0.000 1.021 44 G CA 0.598 45.677 45.100 -0.036 0.000 0.798 44 G HN 0.707 nan 8.290 nan 0.000 0.507 45 Q N -0.627 119.155 119.800 -0.029 0.000 2.227 45 Q HA 0.387 4.726 4.340 -0.000 0.000 0.245 45 Q C 0.758 176.749 176.000 -0.015 0.000 0.926 45 Q CA -0.664 55.127 55.803 -0.021 0.000 0.895 45 Q CB 0.981 29.706 28.738 -0.022 0.000 1.230 45 Q HN 0.476 nan 8.270 nan 0.000 0.450 46 R N 1.656 122.150 120.500 -0.010 0.000 2.399 46 R HA 0.305 4.644 4.340 -0.000 0.000 0.324 46 R C -0.200 176.100 176.300 -0.001 0.000 1.030 46 R CA 0.391 56.488 56.100 -0.004 0.000 0.984 46 R CB -0.090 30.209 30.300 -0.002 0.000 0.961 46 R HN 0.422 nan 8.270 nan 0.000 0.433 47 I N 1.661 122.232 120.570 0.003 0.000 2.656 47 I HA 0.260 4.429 4.170 -0.000 0.000 0.292 47 I C 0.074 176.207 176.117 0.027 0.000 1.144 47 I CA -0.859 60.448 61.300 0.013 0.000 1.038 47 I CB 2.485 40.488 38.000 0.005 0.000 1.244 47 I HN 0.544 nan 8.210 nan 0.000 0.420 48 T N 0.226 114.805 114.554 0.041 0.000 2.932 48 T HA 0.614 4.964 4.350 -0.000 0.000 0.289 48 T C -0.959 173.816 174.700 0.124 0.000 1.039 48 T CA -0.715 61.421 62.100 0.060 0.000 1.024 48 T CB 2.035 70.924 68.868 0.035 0.000 1.090 48 T HN 0.652 nan 8.240 nan 0.000 0.496 49 H N -0.697 118.372 119.070 -0.001 0.000 3.013 49 H HA 0.522 5.078 4.556 -0.000 0.000 0.326 49 H C 0.760 176.089 175.328 0.001 0.000 0.973 49 H CA 0.145 56.194 56.048 0.000 0.000 1.369 49 H CB 0.548 30.310 29.762 0.001 0.000 1.598 49 H HN 1.251 nan 8.280 nan 0.000 0.518 50 G N 3.418 112.075 108.800 -0.240 0.000 2.221 50 G HA2 0.004 3.964 3.960 -0.000 0.000 0.265 50 G HA3 0.004 3.964 3.960 -0.000 0.000 0.265 50 G C 1.005 175.849 174.900 -0.094 0.000 1.041 50 G CA 1.058 46.030 45.100 -0.213 0.000 0.807 50 G HN 1.867 nan 8.290 nan 0.000 0.502 51 A N -2.455 120.339 122.820 -0.044 0.000 3.153 51 A HA -0.071 4.249 4.320 -0.000 0.000 0.265 51 A C 1.424 179.002 177.584 -0.010 0.000 1.212 51 A CA 2.133 54.160 52.037 -0.018 0.000 1.018 51 A CB -1.858 17.130 19.000 -0.020 0.000 1.130 51 A HN 2.447 nan 8.150 nan 0.000 0.873 52 S N -0.951 114.743 115.700 -0.010 0.000 2.525 52 S HA 0.586 5.056 4.470 -0.000 0.000 0.278 52 S C 0.958 175.572 174.600 0.024 0.000 1.234 52 S CA -0.416 57.786 58.200 0.003 0.000 1.058 52 S CB 0.656 63.855 63.200 -0.002 0.000 0.983 52 S HN 0.408 nan 8.310 nan 0.000 0.495 53 R N 2.579 123.088 120.500 0.016 0.000 2.335 53 R HA 0.134 4.473 4.340 -0.000 0.000 0.223 53 R C -0.171 176.139 176.300 0.018 0.000 0.940 53 R CA -0.226 55.884 56.100 0.017 0.000 1.086 53 R CB -0.314 29.991 30.300 0.008 0.000 1.073 53 R HN 0.551 nan 8.270 nan 0.000 0.504 54 N N 2.230 120.944 118.700 0.024 0.000 2.374 54 N HA 0.021 4.761 4.740 -0.000 0.000 0.241 54 N C -2.473 173.051 175.510 0.024 0.000 1.262 54 N CA -1.156 51.907 53.050 0.023 0.000 0.880 54 N CB -0.042 38.462 38.487 0.029 0.000 1.105 54 N HN -0.115 nan 8.380 nan 0.000 0.438 55 P HA -0.039 nan 4.420 nan 0.000 0.261 55 P C -0.457 176.845 177.300 0.002 0.000 1.173 55 P CA 0.410 63.508 63.100 -0.002 0.000 0.760 55 P CB 0.565 32.259 31.700 -0.010 0.000 0.783 56 V N 2.544 122.449 119.914 -0.014 0.000 3.120 56 V HA 0.782 4.902 4.120 -0.000 0.000 0.303 56 V C -1.567 174.498 176.094 -0.050 0.000 1.238 56 V CA -0.809 61.471 62.300 -0.034 0.000 1.008 56 V CB 2.363 34.165 31.823 -0.035 0.000 1.064 56 V HN 0.571 nan 8.190 nan 0.000 0.434 57 A N 4.271 127.055 122.820 -0.059 0.000 2.355 57 A HA 0.887 5.206 4.320 -0.000 0.000 0.317 57 A C -1.385 176.165 177.584 -0.057 0.000 1.094 57 A CA -0.532 51.478 52.037 -0.045 0.000 0.764 57 A CB 1.906 20.900 19.000 -0.010 0.000 1.230 57 A HN 1.093 nan 8.150 nan 0.000 0.448 58 V N 3.747 123.635 119.914 -0.043 0.000 2.444 58 V HA 0.484 4.604 4.120 -0.000 0.000 0.294 58 V C -0.489 175.595 176.094 -0.016 0.000 1.022 58 V CA -0.119 62.155 62.300 -0.042 0.000 0.850 58 V CB 1.113 32.915 31.823 -0.036 0.000 0.992 58 V HN 0.752 nan 8.190 nan 0.000 0.426 59 I N 5.339 125.895 120.570 -0.024 0.000 2.545 59 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 59 I C -0.613 175.486 176.117 -0.030 0.000 1.040 59 I CA -0.863 60.430 61.300 -0.012 0.000 1.068 59 I CB 2.308 40.304 38.000 -0.007 0.000 1.251 59 I HN 0.374 nan 8.210 nan 0.000 0.424 60 K N 5.675 126.085 120.400 0.017 0.000 2.292 60 K HA 0.658 4.978 4.320 -0.000 0.000 0.257 60 K C -1.099 175.538 176.600 0.063 0.000 0.940 60 K CA -0.772 55.572 56.287 0.095 0.000 0.811 60 K CB 2.734 35.322 32.500 0.148 0.000 1.120 60 K HN 0.272 nan 8.250 nan 0.000 0.428 61 V N 2.870 122.833 119.914 0.081 0.000 2.443 61 V HA 0.277 4.397 4.120 -0.000 0.000 0.293 61 V C -0.380 175.867 176.094 0.255 0.000 1.021 61 V CA -0.820 61.543 62.300 0.105 0.000 0.848 61 V CB 1.561 33.431 31.823 0.078 0.000 0.998 61 V HN 0.648 nan 8.190 nan 0.000 0.424 62 E N 2.446 122.752 120.200 0.177 0.000 2.191 62 E HA 0.792 5.141 4.350 -0.000 0.000 0.274 62 E C -0.622 176.043 176.600 0.108 0.000 0.948 62 E CA -0.444 56.065 56.400 0.181 0.000 0.802 62 E CB 2.258 31.997 29.700 0.066 0.000 1.137 62 E HN 0.582 nan 8.360 nan 0.000 0.397 63 S N 1.818 117.587 115.700 0.115 0.000 2.543 63 S HA 0.339 4.809 4.470 -0.000 0.000 0.274 63 S C -1.377 173.261 174.600 0.064 0.000 1.149 63 S CA -0.722 57.514 58.200 0.059 0.000 0.866 63 S CB 0.667 63.892 63.200 0.042 0.000 1.111 63 S HN 0.468 nan 8.310 nan 0.000 0.457 64 I N 4.392 124.984 120.570 0.036 0.000 2.329 64 I HA 0.471 4.640 4.170 -0.000 0.000 0.295 64 I C 1.233 177.368 176.117 0.029 0.000 1.109 64 I CA 0.862 62.185 61.300 0.037 0.000 1.297 64 I CB -0.346 37.668 38.000 0.023 0.000 1.433 64 I HN 1.032 nan 8.210 nan 0.000 0.509 65 G N 4.764 113.587 108.800 0.039 0.000 2.698 65 G HA2 0.008 3.968 3.960 -0.000 0.000 0.233 65 G HA3 0.008 3.968 3.960 -0.000 0.000 0.233 65 G C 0.525 175.446 174.900 0.035 0.000 1.352 65 G CA -0.242 44.877 45.100 0.031 0.000 0.879 65 G HN 1.763 nan 8.290 nan 0.000 0.567 66 A N -2.509 120.332 122.820 0.034 0.000 2.899 66 A HA -0.120 4.199 4.320 -0.000 0.000 0.257 66 A C 0.998 178.658 177.584 0.127 0.000 1.335 66 A CA 2.249 54.325 52.037 0.065 0.000 0.924 66 A CB -1.860 17.167 19.000 0.044 0.000 1.105 66 A HN 1.858 nan 8.150 nan 0.000 0.765 67 L N 0.878 122.134 121.223 0.055 0.000 3.255 67 L HA 0.231 4.571 4.340 -0.000 0.000 0.293 67 L C 1.065 177.895 176.870 -0.068 0.000 1.302 67 L CA 0.299 55.142 54.840 0.005 0.000 0.977 67 L CB 0.626 42.703 42.059 0.030 0.000 1.390 67 L HN 0.641 nan 8.230 nan 0.000 0.588 68 S N -0.393 115.264 115.700 -0.071 0.000 2.589 68 S HA 0.311 4.781 4.470 -0.000 0.000 0.265 68 S C 1.598 176.115 174.600 -0.139 0.000 1.342 68 S CA 0.156 58.305 58.200 -0.086 0.000 1.005 68 S CB 1.715 64.872 63.200 -0.071 0.000 0.909 68 S HN 0.293 nan 8.310 nan 0.000 0.555 69 A N 1.342 124.096 122.820 -0.108 0.000 1.892 69 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 69 A C 1.864 179.361 177.584 -0.145 0.000 1.188 69 A CA 2.032 54.000 52.037 -0.116 0.000 0.631 69 A CB -1.196 17.759 19.000 -0.074 0.000 0.822 69 A HN 0.908 nan 8.150 nan 0.000 0.447 70 D N -0.119 120.203 120.400 -0.131 0.000 2.123 70 D HA -0.095 4.544 4.640 -0.000 0.000 0.200 70 D C 1.406 177.573 176.300 -0.222 0.000 0.976 70 D CA 1.224 55.140 54.000 -0.140 0.000 0.831 70 D CB -0.454 40.285 40.800 -0.101 0.000 0.974 70 D HN 0.384 nan 8.370 nan 0.000 0.469 71 D N 0.843 121.081 120.400 -0.269 0.000 2.116 71 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 71 D C 1.632 177.437 176.300 -0.826 0.000 0.998 71 D CA 0.823 54.534 54.000 -0.483 0.000 0.836 71 D CB -0.356 40.246 40.800 -0.329 0.000 0.951 71 D HN 0.139 nan 8.370 nan 0.000 0.449 72 N N 0.369 118.724 118.700 -0.573 0.000 2.309 72 N HA -0.036 4.703 4.740 -0.000 0.000 0.182 72 N C 2.031 177.340 175.510 -0.334 0.000 1.018 72 N CA 0.172 52.859 53.050 -0.604 0.000 0.876 72 N CB -0.138 37.964 38.487 -0.642 0.000 0.972 72 N HN 0.312 nan 8.380 nan 0.000 0.434 73 I N 0.817 121.241 120.570 -0.243 0.000 2.179 73 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 73 I C 2.635 178.684 176.117 -0.114 0.000 1.088 73 I CA 1.016 62.240 61.300 -0.127 0.000 1.357 73 I CB -0.146 37.794 38.000 -0.100 0.000 1.051 73 I HN 0.103 nan 8.210 nan 0.000 0.409 74 R N 0.470 120.851 120.500 -0.198 0.000 2.073 74 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 74 R C 2.366 178.640 176.300 -0.042 0.000 1.134 74 R CA 1.915 57.933 56.100 -0.138 0.000 0.952 74 R CB -0.425 29.765 30.300 -0.183 0.000 0.850 74 R HN 0.473 nan 8.270 nan 0.000 0.433 75 H N -1.024 118.027 119.070 -0.031 0.000 2.352 75 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 75 H C 2.033 177.426 175.328 0.109 0.000 1.097 75 H CA 1.683 57.750 56.048 0.030 0.000 1.311 75 H CB -0.063 29.720 29.762 0.035 0.000 1.377 75 H HN 0.260 nan 8.280 nan 0.000 0.504 76 T N 1.212 115.906 114.554 0.233 0.000 2.746 76 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 76 T C 2.099 176.878 174.700 0.132 0.000 1.039 76 T CA 1.548 63.781 62.100 0.221 0.000 1.142 76 T CB -0.192 68.794 68.868 0.197 0.000 0.866 76 T HN 0.583 nan 8.240 nan 0.000 0.444 77 Q N 1.317 121.167 119.800 0.084 0.000 2.124 77 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 77 Q C 2.018 178.067 176.000 0.081 0.000 0.977 77 Q CA 1.264 57.107 55.803 0.066 0.000 0.850 77 Q CB -0.375 28.384 28.738 0.036 0.000 0.901 77 Q HN 0.411 nan 8.270 nan 0.000 0.429 78 K N 0.770 121.223 120.400 0.088 0.000 2.031 78 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 78 K C 2.178 178.846 176.600 0.113 0.000 1.049 78 K CA 1.276 57.613 56.287 0.084 0.000 0.939 78 K CB -0.090 32.445 32.500 0.058 0.000 0.717 78 K HN 0.156 nan 8.250 nan 0.000 0.438 79 I N 1.167 121.810 120.570 0.121 0.000 2.208 79 I HA -0.293 3.876 4.170 -0.000 0.000 0.245 79 I C 2.168 178.407 176.117 0.203 0.000 1.097 79 I CA 1.351 62.741 61.300 0.151 0.000 1.363 79 I CB -0.503 37.580 38.000 0.137 0.000 1.051 79 I HN 0.207 nan 8.210 nan 0.000 0.413 80 T N -0.401 114.243 114.554 0.150 0.000 2.708 80 T HA -0.261 4.088 4.350 -0.000 0.000 0.266 80 T C 1.827 176.598 174.700 0.119 0.000 1.037 80 T CA 1.527 63.700 62.100 0.121 0.000 1.146 80 T CB -0.270 68.651 68.868 0.089 0.000 0.865 80 T HN 0.249 nan 8.240 nan 0.000 0.435 81 Q N 0.408 120.280 119.800 0.120 0.000 2.124 81 Q HA -0.056 4.283 4.340 -0.000 0.000 0.202 81 Q C 1.852 177.933 176.000 0.135 0.000 0.977 81 Q CA 1.390 57.256 55.803 0.105 0.000 0.850 81 Q CB -0.710 28.084 28.738 0.094 0.000 0.901 81 Q HN 0.533 nan 8.270 nan 0.000 0.429 82 F N -0.401 119.561 119.950 0.019 0.000 2.095 82 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 82 F C 1.981 177.814 175.800 0.054 0.000 1.104 82 F CA 1.525 59.527 58.000 0.004 0.000 1.232 82 F CB -0.667 38.302 39.000 -0.051 0.000 0.987 82 F HN 0.193 nan 8.300 nan 0.000 0.475 83 C N 0.300 119.647 119.300 0.080 0.000 2.440 83 C HA -0.142 4.318 4.460 -0.000 0.000 0.278 83 C C 2.695 177.674 174.990 -0.017 0.000 1.295 83 C CA 0.969 60.011 59.018 0.040 0.000 1.738 83 C CB -1.225 26.601 27.740 0.144 0.000 1.987 83 C HN 0.551 nan 8.230 nan 0.000 0.492 84 Q N 0.707 120.510 119.800 0.006 0.000 2.061 84 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 84 Q C 1.696 177.675 176.000 -0.035 0.000 0.984 84 Q CA 1.677 57.477 55.803 -0.004 0.000 0.846 84 Q CB -0.206 28.542 28.738 0.017 0.000 0.902 84 Q HN 0.642 nan 8.270 nan 0.000 0.421 85 D N -0.472 119.893 120.400 -0.058 0.000 2.123 85 D HA -0.107 4.532 4.640 -0.000 0.000 0.200 85 D C 2.092 178.320 176.300 -0.120 0.000 0.976 85 D CA 1.954 55.910 54.000 -0.074 0.000 0.831 85 D CB -0.233 40.535 40.800 -0.053 0.000 0.974 85 D HN 0.394 nan 8.370 nan 0.000 0.469 86 T N -1.705 112.713 114.554 -0.226 0.000 2.976 86 T HA 0.092 4.442 4.350 -0.000 0.000 0.257 86 T C 1.998 176.640 174.700 -0.097 0.000 1.051 86 T CA 0.276 62.254 62.100 -0.204 0.000 1.141 86 T CB -0.219 68.421 68.868 -0.381 0.000 0.881 86 T HN 0.077 nan 8.240 nan 0.000 0.461 87 L N -0.010 121.164 121.223 -0.082 0.000 2.664 87 L HA 0.423 4.763 4.340 -0.000 0.000 0.233 87 L C 0.502 177.344 176.870 -0.048 0.000 1.113 87 L CA -0.260 54.541 54.840 -0.065 0.000 0.896 87 L CB -0.220 41.800 42.059 -0.066 0.000 1.163 87 L HN 0.173 nan 8.230 nan 0.000 0.497 88 K N 0.765 121.141 120.400 -0.041 0.000 3.129 88 K HA -0.172 4.148 4.320 -0.000 0.000 0.273 88 K C -0.196 176.394 176.600 -0.016 0.000 1.123 88 K CA 0.467 56.738 56.287 -0.026 0.000 0.800 88 K CB -1.971 30.515 32.500 -0.024 0.000 1.238 88 K HN 0.294 nan 8.250 nan 0.000 0.492 89 L N 1.026 122.242 121.223 -0.013 0.000 2.371 89 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 89 L C -1.699 175.175 176.870 0.007 0.000 1.124 89 L CA -2.122 52.716 54.840 -0.003 0.000 0.816 89 L CB 0.335 42.394 42.059 -0.001 0.000 1.129 89 L HN -0.151 nan 8.230 nan 0.000 0.448 90 P HA 0.026 nan 4.420 nan 0.000 0.270 90 P C -0.110 177.204 177.300 0.024 0.000 1.223 90 P CA -0.447 62.665 63.100 0.020 0.000 0.785 90 P CB 0.468 32.183 31.700 0.026 0.000 0.923 91 K N 1.222 121.638 120.400 0.028 0.000 2.211 91 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 91 K C 0.611 177.232 176.600 0.034 0.000 1.050 91 K CA 1.671 57.978 56.287 0.032 0.000 0.945 91 K CB -0.526 31.994 32.500 0.034 0.000 0.732 91 K HN 0.336 nan 8.250 nan 0.000 0.451 92 D N 0.387 120.812 120.400 0.041 0.000 2.325 92 D HA -0.017 4.622 4.640 -0.000 0.000 0.234 92 D C 0.374 176.711 176.300 0.062 0.000 1.122 92 D CA 0.063 54.098 54.000 0.059 0.000 0.850 92 D CB 0.344 41.188 40.800 0.075 0.000 0.921 92 D HN 0.072 nan 8.370 nan 0.000 0.513 93 K N 0.390 120.802 120.400 0.018 0.000 2.646 93 K HA 0.230 4.549 4.320 -0.000 0.000 0.206 93 K C -0.741 175.819 176.600 -0.067 0.000 1.069 93 K CA -0.312 55.959 56.287 -0.028 0.000 1.067 93 K CB 2.126 34.636 32.500 0.017 0.000 0.807 93 K HN 0.021 nan 8.250 nan 0.000 0.482 94 V N 2.332 122.214 119.914 -0.052 0.000 2.409 94 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 94 V C -0.282 175.777 176.094 -0.058 0.000 1.017 94 V CA -0.735 61.544 62.300 -0.035 0.000 0.841 94 V CB 1.677 33.514 31.823 0.022 0.000 1.003 94 V HN 0.094 nan 8.190 nan 0.000 0.426 95 I N 6.213 126.727 120.570 -0.093 0.000 2.378 95 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 95 I C -0.630 175.433 176.117 -0.089 0.000 0.992 95 I CA -0.319 60.921 61.300 -0.100 0.000 1.154 95 I CB 1.770 39.678 38.000 -0.154 0.000 1.315 95 I HN 0.437 nan 8.210 nan 0.000 0.448 96 I N 5.025 125.529 120.570 -0.110 0.000 2.498 96 I HA 0.420 4.589 4.170 -0.000 0.000 0.290 96 I C -0.514 175.413 176.117 -0.318 0.000 1.032 96 I CA -0.386 60.773 61.300 -0.234 0.000 1.073 96 I CB 2.310 40.124 38.000 -0.311 0.000 1.251 96 I HN 0.424 nan 8.210 nan 0.000 0.426 97 T N 4.488 118.831 114.554 -0.352 0.000 2.807 97 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 97 T C -0.966 173.420 174.700 -0.523 0.000 0.993 97 T CA -0.495 61.379 62.100 -0.376 0.000 0.970 97 T CB 0.732 69.446 68.868 -0.256 0.000 0.950 97 T HN 0.156 nan 8.240 nan 0.000 0.441 98 Y N 1.676 121.808 120.300 -0.280 0.000 2.342 98 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 98 Y C -0.386 175.268 175.900 -0.409 0.000 1.067 98 Y CA -1.321 56.675 58.100 -0.173 0.000 1.128 98 Y CB 1.003 39.428 38.460 -0.058 0.000 1.200 98 Y HN 0.556 nan 8.280 nan 0.000 0.464 99 F N 1.894 121.940 119.950 0.159 0.000 2.496 99 F HA 0.237 4.764 4.527 -0.000 0.000 0.341 99 F C -0.337 175.518 175.800 0.093 0.000 1.134 99 F CA -1.112 56.946 58.000 0.095 0.000 0.968 99 F CB 1.211 40.240 39.000 0.049 0.000 1.205 99 F HN 0.381 nan 8.300 nan 0.000 0.436 100 D N 4.889 125.413 120.400 0.208 0.000 2.313 100 D HA 0.398 5.038 4.640 -0.000 0.000 0.239 100 D C -0.682 175.708 176.300 0.149 0.000 1.142 100 D CA 0.043 54.130 54.000 0.146 0.000 0.847 100 D CB 0.795 41.649 40.800 0.090 0.000 1.082 100 D HN 0.423 nan 8.370 nan 0.000 0.480 101 L N 2.653 123.957 121.223 0.136 0.000 2.334 101 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 101 L C 0.804 177.745 176.870 0.118 0.000 1.036 101 L CA -0.967 53.959 54.840 0.144 0.000 0.807 101 L CB 1.538 43.671 42.059 0.124 0.000 1.231 101 L HN 0.193 nan 8.230 nan 0.000 0.438 102 Q N 2.902 122.792 119.800 0.150 0.000 2.259 102 Q HA 0.198 4.538 4.340 -0.000 0.000 0.246 102 Q C -1.544 174.462 176.000 0.009 0.000 0.920 102 Q CA -1.728 54.105 55.803 0.049 0.000 0.895 102 Q CB 1.461 30.180 28.738 -0.031 0.000 1.220 102 Q HN 0.357 nan 8.270 nan 0.000 0.439 103 P HA -0.143 nan 4.420 nan 0.000 0.226 103 P C 0.938 178.214 177.300 -0.039 0.000 1.153 103 P CA 1.164 64.258 63.100 -0.011 0.000 0.777 103 P CB -0.108 31.587 31.700 -0.008 0.000 0.794 104 I N -4.159 116.328 120.570 -0.137 0.000 3.291 104 I HA 0.007 4.176 4.170 -0.000 0.000 0.279 104 I C 1.239 177.260 176.117 -0.161 0.000 1.294 104 I CA 0.867 62.056 61.300 -0.184 0.000 1.428 104 I CB -1.154 36.681 38.000 -0.276 0.000 1.070 104 I HN -0.079 nan 8.210 nan 0.000 0.478 105 H N 0.118 119.203 119.070 0.025 0.000 2.528 105 H HA 0.502 5.057 4.556 -0.000 0.000 0.282 105 H C -0.690 174.651 175.328 0.022 0.000 1.097 105 H CA -0.483 55.578 56.048 0.022 0.000 1.121 105 H CB 0.835 30.611 29.762 0.023 0.000 1.590 105 H HN 0.149 nan 8.280 nan 0.000 0.553 106 V N 1.060 121.046 119.914 0.119 0.000 2.531 106 V HA 0.499 4.618 4.120 -0.000 0.000 0.301 106 V C 0.381 176.533 176.094 0.097 0.000 1.034 106 V CA -0.979 61.377 62.300 0.094 0.000 0.865 106 V CB 1.793 33.660 31.823 0.073 0.000 0.995 106 V HN 0.380 nan 8.190 nan 0.000 0.424 107 G N 3.230 112.093 108.800 0.105 0.000 2.372 107 G HA2 0.716 4.676 3.960 -0.000 0.000 0.323 107 G HA3 0.716 4.676 3.960 -0.000 0.000 0.323 107 G C -1.567 173.454 174.900 0.202 0.000 1.152 107 G CA -0.337 44.831 45.100 0.113 0.000 0.906 107 G HN 0.518 nan 8.290 nan 0.000 0.460 108 F N 2.386 122.339 119.950 0.005 0.000 2.628 108 F HA 0.464 4.991 4.527 -0.000 0.000 0.309 108 F C 0.155 175.956 175.800 0.001 0.000 1.108 108 F CA -1.061 56.941 58.000 0.003 0.000 0.971 108 F CB 2.051 41.052 39.000 0.003 0.000 1.279 108 F HN 0.540 nan 8.300 nan 0.000 0.441 109 N N 3.273 121.387 118.700 -0.977 0.000 2.725 109 N HA -0.157 4.582 4.740 -0.000 0.000 0.249 109 N C 0.681 176.017 175.510 -0.290 0.000 1.103 109 N CA 2.173 54.797 53.050 -0.708 0.000 0.707 109 N CB -1.129 36.914 38.487 -0.740 0.000 1.043 109 N HN 1.851 nan 8.380 nan 0.000 0.553 110 G N -3.237 105.450 108.800 -0.188 0.000 2.176 110 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.253 110 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.253 110 G C 0.295 175.162 174.900 -0.054 0.000 0.979 110 G CA 1.136 46.177 45.100 -0.098 0.000 0.641 110 G HN 1.048 nan 8.290 nan 0.000 0.530 111 T N -0.811 113.718 114.554 -0.041 0.000 2.731 111 T HA 0.661 5.011 4.350 -0.000 0.000 0.300 111 T C 0.627 175.341 174.700 0.023 0.000 1.283 111 T CA 1.050 63.145 62.100 -0.007 0.000 1.005 111 T CB 0.955 69.817 68.868 -0.010 0.000 1.420 111 T HN 1.121 nan 8.240 nan 0.000 0.503 112 T N 0.269 114.839 114.554 0.028 0.000 2.813 112 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 112 T C 1.620 176.354 174.700 0.056 0.000 1.036 112 T CA -0.288 61.839 62.100 0.044 0.000 1.044 112 T CB 0.485 69.368 68.868 0.025 0.000 0.993 112 T HN 0.332 nan 8.240 nan 0.000 0.535 113 V N 1.957 121.913 119.914 0.070 0.000 2.343 113 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 113 V C 3.065 179.182 176.094 0.038 0.000 1.051 113 V CA 2.273 64.616 62.300 0.071 0.000 1.036 113 V CB -1.659 30.202 31.823 0.063 0.000 0.654 113 V HN 1.097 nan 8.190 nan 0.000 0.451 114 A N 0.121 122.950 122.820 0.016 0.000 1.908 114 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 114 A C 2.376 179.963 177.584 0.005 0.000 1.181 114 A CA 2.212 54.249 52.037 0.001 0.000 0.627 114 A CB -0.802 18.186 19.000 -0.021 0.000 0.818 114 A HN 0.608 nan 8.150 nan 0.000 0.445 115 A N -0.899 121.926 122.820 0.008 0.000 2.121 115 A HA 0.324 4.643 4.320 -0.000 0.000 0.218 115 A C 2.120 179.710 177.584 0.010 0.000 1.154 115 A CA 1.615 53.656 52.037 0.006 0.000 0.679 115 A CB -0.538 18.465 19.000 0.004 0.000 0.795 115 A HN 1.071 nan 8.150 nan 0.000 0.458 116 A N -1.824 121.008 122.820 0.020 0.000 2.308 116 A HA 0.388 4.707 4.320 -0.000 0.000 0.217 116 A C 1.201 178.799 177.584 0.023 0.000 1.216 116 A CA 1.039 53.090 52.037 0.023 0.000 0.864 116 A CB -0.193 18.831 19.000 0.039 0.000 0.902 116 A HN 0.380 nan 8.150 nan 0.000 0.499 117 T N -1.292 113.273 114.554 0.019 0.000 2.844 117 T HA 0.586 4.936 4.350 -0.000 0.000 0.274 117 T C 0.507 175.213 174.700 0.009 0.000 0.991 117 T CA -0.666 61.443 62.100 0.016 0.000 0.983 117 T CB 0.426 69.304 68.868 0.016 0.000 1.310 117 T HN 0.247 nan 8.240 nan 0.000 0.596 118 M N 0.000 119.604 119.600 0.007 0.000 2.572 118 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 118 M CA 0.000 55.302 55.300 0.004 0.000 0.988 118 M CB 0.000 32.602 32.600 0.003 0.000 1.302 118 M HN 0.000 nan 8.290 nan 0.000 0.411