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 1cr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 E N 1.689 121.914 120.200 0.043 0.000 2.109 2 E HA 0.627 4.976 4.350 -0.000 0.000 0.278 2 E C -0.685 175.947 176.600 0.054 0.000 0.954 2 E CA -0.130 56.298 56.400 0.048 0.000 0.779 2 E CB 1.054 30.789 29.700 0.058 0.000 1.093 2 E HN 0.555 nan 8.360 nan 0.000 0.401 3 T N 2.963 117.543 114.554 0.043 0.000 2.841 3 T HA 0.423 4.773 4.350 -0.000 0.000 0.283 3 T C -0.937 173.794 174.700 0.052 0.000 1.000 3 T CA -0.567 61.553 62.100 0.033 0.000 0.977 3 T CB 1.496 70.363 68.868 -0.001 0.000 0.979 3 T HN 0.194 nan 8.240 nan 0.000 0.446 4 V N 3.310 123.267 119.914 0.071 0.000 2.540 4 V HA 0.821 4.941 4.120 -0.000 0.000 0.302 4 V C -0.375 175.749 176.094 0.051 0.000 1.035 4 V CA -0.747 61.631 62.300 0.130 0.000 0.873 4 V CB 1.686 33.669 31.823 0.268 0.000 0.992 4 V HN 1.095 nan 8.190 nan 0.000 0.428 5 S N 4.297 120.003 115.700 0.010 0.000 2.533 5 S HA 0.920 5.390 4.470 -0.000 0.000 0.271 5 S C -1.079 173.426 174.600 -0.157 0.000 1.143 5 S CA -0.776 57.317 58.200 -0.179 0.000 0.891 5 S CB 2.038 65.120 63.200 -0.197 0.000 1.105 5 S HN 0.961 nan 8.310 nan 0.000 0.468 6 F N -0.659 119.101 119.950 -0.316 0.000 2.662 6 F HA 0.890 5.417 4.527 -0.000 0.000 0.312 6 F C -1.133 174.346 175.800 -0.536 0.000 1.113 6 F CA -1.007 56.694 58.000 -0.499 0.000 0.951 6 F CB 1.350 39.901 39.000 -0.749 0.000 1.344 6 F HN 0.698 nan 8.300 nan 0.000 0.462 7 N N 0.524 118.975 118.700 -0.414 0.000 2.478 7 N HA 0.539 5.279 4.740 -0.000 0.000 0.291 7 N C -2.354 172.911 175.510 -0.408 0.000 1.090 7 N CA -0.466 52.389 53.050 -0.326 0.000 0.911 7 N CB 1.392 39.755 38.487 -0.207 0.000 1.546 7 N HN 0.644 nan 8.380 nan 0.000 0.500 8 F N 2.347 122.324 119.950 0.045 0.000 2.403 8 F HA 0.445 4.971 4.527 -0.000 0.000 0.355 8 F C 1.157 176.848 175.800 -0.182 0.000 1.119 8 F CA -0.819 57.101 58.000 -0.135 0.000 1.007 8 F CB 1.618 40.455 39.000 -0.273 0.000 1.194 8 F HN 0.460 nan 8.300 nan 0.000 0.443 9 N N 1.059 119.751 118.700 -0.015 0.000 2.325 9 N HA 0.041 4.781 4.740 -0.000 0.000 0.182 9 N C -0.171 175.298 175.510 -0.068 0.000 1.088 9 N CA 0.314 53.355 53.050 -0.013 0.000 0.879 9 N CB 0.635 39.123 38.487 0.002 0.000 0.983 9 N HN 0.615 nan 8.380 nan 0.000 0.471 10 S N -1.023 114.548 115.700 -0.215 0.000 2.636 10 S HA 0.644 5.114 4.470 -0.000 0.000 0.266 10 S C -1.391 172.951 174.600 -0.431 0.000 1.147 10 S CA -0.903 57.186 58.200 -0.185 0.000 0.815 10 S CB 1.261 64.461 63.200 -0.000 0.000 1.119 10 S HN -0.056 nan 8.310 nan 0.000 0.470 11 F N 0.946 120.979 119.950 0.139 0.000 2.603 11 F HA 0.845 5.372 4.527 -0.000 0.000 0.317 11 F C 0.246 176.115 175.800 0.115 0.000 1.066 11 F CA -0.308 57.756 58.000 0.108 0.000 0.941 11 F CB 2.601 41.646 39.000 0.075 0.000 1.291 11 F HN 0.947 nan 8.300 nan 0.000 0.472 12 S N -0.626 115.259 115.700 0.310 0.000 2.536 12 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 12 S C -1.349 173.392 174.600 0.234 0.000 1.134 12 S CA -1.231 57.099 58.200 0.216 0.000 0.897 12 S CB 1.590 64.880 63.200 0.151 0.000 1.094 12 S HN 0.607 nan 8.310 nan 0.000 0.473 13 E N 0.568 120.876 120.200 0.181 0.000 2.415 13 E HA 0.428 4.778 4.350 -0.000 0.000 0.262 13 E C 1.213 177.909 176.600 0.160 0.000 1.038 13 E CA 0.464 56.978 56.400 0.190 0.000 0.921 13 E CB 0.161 29.901 29.700 0.067 0.000 0.950 13 E HN 1.268 nan 8.360 nan 0.000 0.438 14 G N 2.777 111.680 108.800 0.171 0.000 2.241 14 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 14 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 14 G C 0.212 175.169 174.900 0.096 0.000 0.998 14 G CA 0.156 45.322 45.100 0.109 0.000 0.621 14 G HN 0.684 nan 8.290 nan 0.000 0.519 15 N N 2.094 120.865 118.700 0.120 0.000 2.427 15 N HA 0.287 5.027 4.740 -0.000 0.000 0.269 15 N C -0.517 175.017 175.510 0.041 0.000 1.235 15 N CA -0.738 52.371 53.050 0.100 0.000 0.934 15 N CB 0.925 39.499 38.487 0.144 0.000 1.121 15 N HN 0.150 nan 8.380 nan 0.000 0.480 16 P HA -0.083 nan 4.420 nan 0.000 0.236 16 P C 0.283 177.536 177.300 -0.079 0.000 1.172 16 P CA 0.577 63.661 63.100 -0.027 0.000 0.759 16 P CB 0.179 31.869 31.700 -0.018 0.000 0.843 17 A N -0.807 121.988 122.820 -0.043 0.000 2.308 17 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 17 A C 0.957 178.439 177.584 -0.170 0.000 1.216 17 A CA 0.121 52.100 52.037 -0.097 0.000 0.864 17 A CB -0.271 18.832 19.000 0.172 0.000 0.902 17 A HN 0.175 nan 8.150 nan 0.000 0.499 18 I N 0.287 120.728 120.570 -0.214 0.000 2.498 18 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 18 I C -0.987 174.810 176.117 -0.534 0.000 1.032 18 I CA -0.493 60.583 61.300 -0.373 0.000 1.073 18 I CB 2.257 39.980 38.000 -0.461 0.000 1.251 18 I HN 0.153 nan 8.210 nan 0.000 0.426 19 N N 5.544 123.948 118.700 -0.492 0.000 2.400 19 N HA 0.557 5.297 4.740 -0.000 0.000 0.288 19 N C -1.414 173.820 175.510 -0.460 0.000 1.024 19 N CA -0.552 52.258 53.050 -0.401 0.000 0.894 19 N CB 1.404 39.761 38.487 -0.216 0.000 1.173 19 N HN 0.272 nan 8.380 nan 0.000 0.487 20 F N 1.056 120.973 119.950 -0.056 0.000 2.422 20 F HA 0.403 4.930 4.527 -0.000 0.000 0.333 20 F C 0.430 176.201 175.800 -0.049 0.000 1.095 20 F CA -0.611 57.355 58.000 -0.057 0.000 1.038 20 F CB 1.411 40.377 39.000 -0.055 0.000 1.156 20 F HN 0.154 nan 8.300 nan 0.000 0.483 21 Q N 1.791 121.674 119.800 0.138 0.000 2.263 21 Q HA 0.542 4.882 4.340 -0.000 0.000 0.266 21 Q C 0.029 176.048 176.000 0.031 0.000 1.002 21 Q CA -0.563 55.272 55.803 0.054 0.000 0.790 21 Q CB 2.454 31.202 28.738 0.017 0.000 1.272 21 Q HN 0.973 nan 8.270 nan 0.000 0.435 22 G N 2.350 111.155 108.800 0.008 0.000 2.499 22 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 22 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 22 G C -0.420 174.464 174.900 -0.027 0.000 1.251 22 G CA -0.295 44.794 45.100 -0.019 0.000 0.917 22 G HN 0.681 nan 8.290 nan 0.000 0.580 23 D N 0.919 121.293 120.400 -0.043 0.000 2.395 23 D HA 0.228 4.868 4.640 -0.000 0.000 0.250 23 D C 1.291 177.552 176.300 -0.066 0.000 1.203 23 D CA 0.480 54.446 54.000 -0.055 0.000 0.872 23 D CB -0.188 40.578 40.800 -0.056 0.000 0.941 23 D HN 0.455 nan 8.370 nan 0.000 0.504 24 V N 0.488 120.367 119.914 -0.059 0.000 2.740 24 V HA 0.230 4.350 4.120 -0.000 0.000 0.303 24 V C 0.866 176.826 176.094 -0.223 0.000 1.054 24 V CA 0.128 62.377 62.300 -0.083 0.000 1.106 24 V CB 1.401 33.256 31.823 0.053 0.000 0.957 24 V HN 0.119 nan 8.190 nan 0.000 0.486 25 T N 3.302 117.727 114.554 -0.215 0.000 2.956 25 T HA 0.522 4.872 4.350 -0.000 0.000 0.312 25 T C -1.223 173.362 174.700 -0.191 0.000 1.151 25 T CA -0.442 61.511 62.100 -0.246 0.000 1.024 25 T CB 1.631 70.413 68.868 -0.143 0.000 1.140 25 T HN 0.375 nan 8.240 nan 0.000 0.473 26 V N 6.271 126.064 119.914 -0.202 0.000 2.364 26 V HA 0.446 4.566 4.120 -0.000 0.000 0.272 26 V C 0.557 176.637 176.094 -0.022 0.000 1.036 26 V CA -0.693 61.567 62.300 -0.067 0.000 0.880 26 V CB 0.809 32.619 31.823 -0.022 0.000 0.991 26 V HN 0.786 nan 8.190 nan 0.000 0.460 27 L N 3.557 124.790 121.223 0.016 0.000 2.475 27 L HA 0.239 4.578 4.340 -0.000 0.000 0.253 27 L C 1.940 178.833 176.870 0.038 0.000 1.198 27 L CA -0.053 54.800 54.840 0.021 0.000 0.814 27 L CB 0.758 42.836 42.059 0.031 0.000 1.134 27 L HN 0.810 nan 8.230 nan 0.000 0.478 28 S N -0.174 115.544 115.700 0.030 0.000 2.383 28 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 28 S C 1.106 175.735 174.600 0.048 0.000 1.030 28 S CA 1.494 59.715 58.200 0.034 0.000 1.002 28 S CB -0.959 62.255 63.200 0.024 0.000 0.829 28 S HN 0.878 nan 8.310 nan 0.000 0.467 29 N N 0.772 119.504 118.700 0.053 0.000 2.413 29 N HA 0.287 5.027 4.740 -0.000 0.000 0.207 29 N C 1.175 176.738 175.510 0.089 0.000 1.206 29 N CA 0.256 53.344 53.050 0.062 0.000 0.832 29 N CB -0.204 38.316 38.487 0.055 0.000 1.037 29 N HN 0.552 nan 8.380 nan 0.000 0.467 30 G N 0.361 109.226 108.800 0.108 0.000 2.212 30 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 30 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 30 G C -0.275 174.781 174.900 0.260 0.000 0.978 30 G CA 0.073 45.270 45.100 0.162 0.000 0.632 30 G HN 0.590 nan 8.290 nan 0.000 0.537 31 N N -0.218 118.603 118.700 0.202 0.000 2.503 31 N HA 0.534 5.274 4.740 -0.000 0.000 0.267 31 N C -0.047 175.559 175.510 0.159 0.000 1.214 31 N CA -0.345 52.838 53.050 0.222 0.000 0.959 31 N CB 0.826 39.395 38.487 0.136 0.000 1.142 31 N HN 0.208 nan 8.380 nan 0.000 0.455 32 I N 1.649 122.276 120.570 0.094 0.000 2.321 32 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 32 I C -0.020 176.083 176.117 -0.022 0.000 0.998 32 I CA -0.344 60.938 61.300 -0.030 0.000 1.227 32 I CB 1.382 39.244 38.000 -0.230 0.000 1.368 32 I HN 0.431 nan 8.210 nan 0.000 0.466 33 Q N 6.063 125.852 119.800 -0.020 0.000 2.278 33 Q HA 0.356 4.696 4.340 -0.000 0.000 0.257 33 Q C 0.058 176.048 176.000 -0.017 0.000 0.928 33 Q CA -0.492 55.309 55.803 -0.003 0.000 0.932 33 Q CB 1.569 30.304 28.738 -0.005 0.000 1.221 33 Q HN 0.745 nan 8.270 nan 0.000 0.434 34 L N 2.210 123.435 121.223 0.004 0.000 2.127 34 L HA 0.060 4.400 4.340 -0.000 0.000 0.203 34 L C 1.153 178.000 176.870 -0.038 0.000 1.080 34 L CA 0.818 55.642 54.840 -0.025 0.000 0.768 34 L CB -0.044 41.980 42.059 -0.059 0.000 0.924 34 L HN 0.691 nan 8.230 nan 0.000 0.444 35 T N -3.161 111.392 114.554 -0.002 0.000 2.940 35 T HA 0.267 4.617 4.350 -0.000 0.000 0.288 35 T C -0.240 174.450 174.700 -0.018 0.000 1.033 35 T CA -0.783 61.306 62.100 -0.017 0.000 1.033 35 T CB 2.103 70.973 68.868 0.003 0.000 1.079 35 T HN -0.074 nan 8.240 nan 0.000 0.496 36 N N 1.461 120.135 118.700 -0.043 0.000 2.422 36 N HA 0.156 4.896 4.740 -0.000 0.000 0.266 36 N C 0.466 175.932 175.510 -0.073 0.000 1.007 36 N CA -0.647 52.371 53.050 -0.054 0.000 0.941 36 N CB 1.043 39.496 38.487 -0.056 0.000 1.115 36 N HN 0.478 nan 8.380 nan 0.000 0.492 37 L N 3.283 124.456 121.223 -0.082 0.000 2.456 37 L HA 0.036 4.376 4.340 -0.000 0.000 0.224 37 L C 1.457 178.221 176.870 -0.178 0.000 1.148 37 L CA 0.864 55.619 54.840 -0.141 0.000 0.825 37 L CB -0.465 41.525 42.059 -0.115 0.000 0.937 37 L HN 0.578 nan 8.230 nan 0.000 0.450 38 N N -0.888 117.747 118.700 -0.108 0.000 2.236 38 N HA 0.072 4.812 4.740 -0.000 0.000 0.196 38 N C 0.174 175.644 175.510 -0.068 0.000 1.114 38 N CA 0.162 53.164 53.050 -0.080 0.000 0.859 38 N CB 0.667 39.129 38.487 -0.042 0.000 0.982 38 N HN 0.318 nan 8.380 nan 0.000 0.493 39 K N 0.894 121.247 120.400 -0.079 0.000 2.138 39 K HA 0.389 4.709 4.320 -0.000 0.000 0.263 39 K C -0.310 176.252 176.600 -0.064 0.000 0.965 39 K CA -0.555 55.697 56.287 -0.059 0.000 0.868 39 K CB 2.645 35.113 32.500 -0.054 0.000 1.083 39 K HN -0.268 nan 8.250 nan 0.000 0.443 40 V N 2.989 122.880 119.914 -0.039 0.000 2.686 40 V HA -0.012 4.108 4.120 -0.000 0.000 0.295 40 V C 0.404 176.476 176.094 -0.037 0.000 1.055 40 V CA -0.175 62.107 62.300 -0.030 0.000 1.050 40 V CB 0.438 32.256 31.823 -0.009 0.000 0.984 40 V HN 0.925 nan 8.190 nan 0.000 0.482 41 N N 1.743 120.420 118.700 -0.039 0.000 2.714 41 N HA -0.177 4.563 4.740 -0.000 0.000 0.252 41 N C 0.147 175.625 175.510 -0.054 0.000 1.014 41 N CA 0.513 53.536 53.050 -0.044 0.000 0.735 41 N CB -0.405 38.061 38.487 -0.034 0.000 0.924 41 N HN 0.669 nan 8.380 nan 0.000 0.540 42 S N 0.221 115.884 115.700 -0.062 0.000 2.562 42 S HA 0.428 4.898 4.470 -0.000 0.000 0.281 42 S C 0.041 174.591 174.600 -0.083 0.000 1.333 42 S CA -0.313 57.846 58.200 -0.068 0.000 1.052 42 S CB 0.765 63.924 63.200 -0.068 0.000 0.884 42 S HN 0.196 nan 8.310 nan 0.000 0.506 43 V N 3.456 123.319 119.914 -0.085 0.000 2.733 43 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 43 V C 0.365 176.406 176.094 -0.089 0.000 1.084 43 V CA -0.472 61.765 62.300 -0.106 0.000 0.905 43 V CB 1.911 33.669 31.823 -0.110 0.000 1.010 43 V HN 1.006 nan 8.190 nan 0.000 0.424 44 G N 3.972 112.713 108.800 -0.098 0.000 2.701 44 G HA2 0.803 4.763 3.960 -0.000 0.000 0.300 44 G HA3 0.803 4.763 3.960 -0.000 0.000 0.300 44 G C -1.293 173.581 174.900 -0.042 0.000 1.410 44 G CA -0.772 44.294 45.100 -0.057 0.000 1.014 44 G HN 0.577 nan 8.290 nan 0.000 0.509 45 R N 0.287 120.793 120.500 0.009 0.000 2.698 45 R HA 0.699 5.039 4.340 -0.000 0.000 0.275 45 R C -1.830 174.509 176.300 0.064 0.000 1.001 45 R CA -0.927 55.202 56.100 0.049 0.000 0.896 45 R CB 2.970 33.304 30.300 0.057 0.000 1.218 45 R HN 0.424 nan 8.270 nan 0.000 0.462 46 V N 4.667 124.602 119.914 0.035 0.000 2.577 46 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 46 V C -1.294 174.725 176.094 -0.127 0.000 1.042 46 V CA -0.618 61.644 62.300 -0.063 0.000 0.872 46 V CB 1.697 33.477 31.823 -0.073 0.000 0.998 46 V HN 0.564 nan 8.190 nan 0.000 0.423 47 L N 5.726 126.852 121.223 -0.162 0.000 2.341 47 L HA 0.541 4.881 4.340 -0.000 0.000 0.267 47 L C -1.130 175.715 176.870 -0.041 0.000 1.009 47 L CA -1.029 53.731 54.840 -0.133 0.000 0.819 47 L CB 2.028 43.991 42.059 -0.160 0.000 1.323 47 L HN 0.676 nan 8.230 nan 0.000 0.425 48 Y N 1.375 121.641 120.300 -0.057 0.000 2.480 48 Y HA 0.254 4.804 4.550 -0.000 0.000 0.341 48 Y C 1.057 176.849 175.900 -0.181 0.000 1.031 48 Y CA -0.270 57.729 58.100 -0.169 0.000 1.295 48 Y CB 1.338 39.611 38.460 -0.311 0.000 1.162 48 Y HN 0.733 nan 8.280 nan 0.000 0.523 49 A N 6.714 129.202 122.820 -0.552 0.000 1.915 49 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 49 A C 1.408 178.698 177.584 -0.489 0.000 1.198 49 A CA 1.658 53.409 52.037 -0.476 0.000 0.647 49 A CB -0.615 18.143 19.000 -0.403 0.000 0.825 49 A HN 0.816 nan 8.150 nan 0.000 0.456 50 M N 1.355 120.482 119.600 -0.788 0.000 2.185 50 M HA 0.265 4.745 4.480 -0.000 0.000 0.357 50 M C -2.449 173.719 176.300 -0.221 0.000 1.260 50 M CA -2.204 52.827 55.300 -0.449 0.000 1.124 50 M CB 1.172 33.520 32.600 -0.419 0.000 1.600 50 M HN 0.052 nan 8.290 nan 0.000 0.467 51 P HA 0.182 nan 4.420 nan 0.000 0.278 51 P C -1.300 176.028 177.300 0.046 0.000 1.238 51 P CA -0.385 62.691 63.100 -0.040 0.000 0.794 51 P CB 0.997 32.656 31.700 -0.069 0.000 0.955 52 V N 3.927 123.913 119.914 0.119 0.000 2.435 52 V HA 0.318 4.438 4.120 -0.000 0.000 0.290 52 V C 0.996 177.167 176.094 0.128 0.000 1.030 52 V CA -0.761 61.658 62.300 0.200 0.000 0.881 52 V CB 1.359 33.419 31.823 0.395 0.000 0.983 52 V HN 0.528 nan 8.190 nan 0.000 0.445 53 R N 4.895 125.452 120.500 0.095 0.000 2.272 53 R HA 0.246 4.586 4.340 -0.000 0.000 0.334 53 R C 0.918 177.281 176.300 0.104 0.000 1.117 53 R CA -0.211 55.903 56.100 0.024 0.000 0.966 53 R CB 0.199 30.496 30.300 -0.005 0.000 1.049 53 R HN 0.873 nan 8.270 nan 0.000 0.477 54 I N 2.483 123.129 120.570 0.128 0.000 3.428 54 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 54 I C -0.058 176.294 176.117 0.392 0.000 1.287 54 I CA -0.327 61.148 61.300 0.291 0.000 1.396 54 I CB -0.138 38.074 38.000 0.353 0.000 1.062 54 I HN 0.417 nan 8.210 nan 0.000 0.471 55 W N 0.101 121.466 121.300 0.109 0.000 3.275 55 W HA 0.596 5.255 4.660 -0.000 0.000 0.306 55 W C -1.837 174.725 176.519 0.070 0.000 1.259 55 W CA -1.191 56.212 57.345 0.096 0.000 1.194 55 W CB 0.567 30.083 29.460 0.093 0.000 1.375 55 W HN -0.210 nan 8.180 nan 0.000 0.564 56 S N 1.008 116.885 115.700 0.295 0.000 2.478 56 S HA 0.380 4.850 4.470 -0.000 0.000 0.312 56 S C 0.940 175.716 174.600 0.293 0.000 1.094 56 S CA 0.212 58.481 58.200 0.115 0.000 1.081 56 S CB 1.545 64.800 63.200 0.091 0.000 1.007 56 S HN 0.587 nan 8.310 nan 0.000 0.475 57 S N 4.413 120.214 115.700 0.167 0.000 2.453 57 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 57 S C 1.964 176.670 174.600 0.177 0.000 1.005 57 S CA 0.629 59.017 58.200 0.312 0.000 0.949 57 S CB -0.558 62.771 63.200 0.214 0.000 0.774 57 S HN 0.901 nan 8.310 nan 0.000 0.510 58 A N 2.181 125.065 122.820 0.105 0.000 1.902 58 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 58 A C 2.488 180.123 177.584 0.085 0.000 1.181 58 A CA 2.043 54.126 52.037 0.076 0.000 0.623 58 A CB -1.153 17.875 19.000 0.047 0.000 0.818 58 A HN 0.753 nan 8.150 nan 0.000 0.443 59 T N -6.095 108.523 114.554 0.106 0.000 2.971 59 T HA 0.427 4.777 4.350 -0.000 0.000 0.252 59 T C 1.432 176.201 174.700 0.115 0.000 1.022 59 T CA 1.090 63.248 62.100 0.097 0.000 0.980 59 T CB 0.339 69.260 68.868 0.087 0.000 1.044 59 T HN 1.732 nan 8.240 nan 0.000 0.501 60 G N 1.760 110.663 108.800 0.172 0.000 2.162 60 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.260 60 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.260 60 G C -0.155 174.837 174.900 0.153 0.000 0.976 60 G CA 0.074 45.274 45.100 0.166 0.000 0.655 60 G HN 0.708 nan 8.290 nan 0.000 0.533 61 N N -0.534 118.272 118.700 0.176 0.000 2.530 61 N HA 0.489 5.229 4.740 -0.000 0.000 0.277 61 N C 0.047 175.701 175.510 0.240 0.000 1.168 61 N CA -0.368 52.779 53.050 0.162 0.000 0.979 61 N CB 1.651 40.219 38.487 0.135 0.000 1.141 61 N HN 0.091 nan 8.380 nan 0.000 0.459 62 V N 1.007 121.049 119.914 0.214 0.000 2.732 62 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 62 V C 0.299 176.564 176.094 0.285 0.000 1.053 62 V CA -0.893 61.583 62.300 0.293 0.000 0.957 62 V CB 1.524 33.505 31.823 0.264 0.000 1.018 62 V HN 0.756 nan 8.190 nan 0.000 0.452 63 A N 2.442 125.473 122.820 0.352 0.000 2.286 63 A HA 0.716 5.036 4.320 -0.000 0.000 0.286 63 A C 0.227 178.045 177.584 0.390 0.000 1.097 63 A CA -0.228 52.004 52.037 0.325 0.000 0.821 63 A CB 0.613 19.820 19.000 0.344 0.000 1.076 63 A HN 0.742 nan 8.150 nan 0.000 0.490 64 S N -0.225 115.634 115.700 0.265 0.000 2.549 64 S HA 0.781 5.251 4.470 -0.000 0.000 0.297 64 S C -0.886 173.840 174.600 0.210 0.000 1.115 64 S CA -0.272 58.039 58.200 0.185 0.000 1.059 64 S CB 0.760 63.979 63.200 0.031 0.000 1.046 64 S HN 0.809 nan 8.310 nan 0.000 0.506 65 F N 1.167 121.180 119.950 0.105 0.000 2.601 65 F HA 0.853 5.380 4.527 -0.000 0.000 0.309 65 F C -1.656 174.076 175.800 -0.114 0.000 1.089 65 F CA -1.418 56.510 58.000 -0.121 0.000 0.940 65 F CB 0.884 39.748 39.000 -0.228 0.000 1.273 65 F HN 0.386 nan 8.300 nan 0.000 0.450 66 L N 2.305 123.494 121.223 -0.056 0.000 2.385 66 L HA 0.859 5.199 4.340 -0.000 0.000 0.273 66 L C -0.930 175.904 176.870 -0.060 0.000 0.990 66 L CA 0.094 54.904 54.840 -0.049 0.000 0.821 66 L CB 2.063 44.060 42.059 -0.104 0.000 1.279 66 L HN 1.043 nan 8.230 nan 0.000 0.412 67 T N 2.575 117.201 114.554 0.120 0.000 2.932 67 T HA 0.819 5.169 4.350 -0.000 0.000 0.318 67 T C -1.561 173.270 174.700 0.218 0.000 1.265 67 T CA -0.177 62.054 62.100 0.219 0.000 1.036 67 T CB 1.156 70.349 68.868 0.542 0.000 1.209 67 T HN 0.824 nan 8.240 nan 0.000 0.484 68 S N 2.905 118.767 115.700 0.271 0.000 2.540 68 S HA 0.932 5.402 4.470 -0.000 0.000 0.275 68 S C -1.207 173.623 174.600 0.383 0.000 1.123 68 S CA -0.901 57.370 58.200 0.117 0.000 0.907 68 S CB 1.350 64.561 63.200 0.018 0.000 1.081 68 S HN 0.876 nan 8.310 nan 0.000 0.476 69 F N -1.330 118.750 119.950 0.215 0.000 2.686 69 F HA 0.895 5.422 4.527 -0.000 0.000 0.311 69 F C -0.780 175.051 175.800 0.053 0.000 1.128 69 F CA -0.956 57.179 58.000 0.225 0.000 0.946 69 F CB 1.192 40.321 39.000 0.215 0.000 1.336 69 F HN 0.744 nan 8.300 nan 0.000 0.457 70 S N 1.255 117.093 115.700 0.230 0.000 2.536 70 S HA 0.911 5.381 4.470 -0.000 0.000 0.287 70 S C -1.268 173.399 174.600 0.112 0.000 1.101 70 S CA -0.609 57.597 58.200 0.012 0.000 0.950 70 S CB 1.992 65.176 63.200 -0.026 0.000 1.056 70 S HN 1.284 nan 8.310 nan 0.000 0.481 71 F N -0.860 119.074 119.950 -0.027 0.000 2.692 71 F HA 0.889 5.416 4.527 -0.000 0.000 0.320 71 F C -0.797 174.995 175.800 -0.014 0.000 1.123 71 F CA -0.980 56.989 58.000 -0.051 0.000 0.961 71 F CB 1.294 40.219 39.000 -0.125 0.000 1.383 71 F HN 0.790 nan 8.300 nan 0.000 0.483 72 E N 1.521 121.921 120.200 0.334 0.000 2.321 72 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 72 E C -2.003 174.740 176.600 0.239 0.000 0.902 72 E CA -0.918 55.611 56.400 0.215 0.000 0.758 72 E CB 2.275 32.027 29.700 0.087 0.000 1.213 72 E HN 0.829 nan 8.360 nan 0.000 0.426 73 M N 3.454 123.175 119.600 0.203 0.000 2.321 73 M HA 0.417 4.897 4.480 -0.000 0.000 0.315 73 M C -0.794 175.518 176.300 0.021 0.000 1.052 73 M CA -0.693 54.652 55.300 0.075 0.000 0.936 73 M CB 2.270 34.935 32.600 0.109 0.000 1.639 73 M HN 0.271 nan 8.290 nan 0.000 0.433 74 K N 1.931 122.309 120.400 -0.037 0.000 2.443 74 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 74 K C -1.433 175.147 176.600 -0.033 0.000 0.933 74 K CA -0.705 55.569 56.287 -0.020 0.000 0.792 74 K CB 1.693 34.189 32.500 -0.006 0.000 1.185 74 K HN 0.521 nan 8.250 nan 0.000 0.425 75 D N 2.994 123.389 120.400 -0.008 0.000 2.368 75 D HA 0.197 4.837 4.640 -0.000 0.000 0.240 75 D C 0.197 176.510 176.300 0.022 0.000 1.169 75 D CA 0.235 54.241 54.000 0.010 0.000 0.906 75 D CB 0.567 41.380 40.800 0.022 0.000 1.187 75 D HN 0.514 nan 8.370 nan 0.000 0.435 76 I N -3.182 117.419 120.570 0.052 0.000 2.934 76 I HA 0.473 4.643 4.170 -0.000 0.000 0.306 76 I C -0.274 175.915 176.117 0.120 0.000 1.110 76 I CA -1.251 60.096 61.300 0.077 0.000 1.019 76 I CB 1.964 40.009 38.000 0.075 0.000 1.227 76 I HN -0.094 nan 8.210 nan 0.000 0.434 77 K N 2.645 123.109 120.400 0.107 0.000 2.414 77 K HA 0.062 4.382 4.320 -0.000 0.000 0.272 77 K C -0.107 176.534 176.600 0.067 0.000 0.993 77 K CA 0.718 57.050 56.287 0.075 0.000 0.964 77 K CB 0.204 32.730 32.500 0.044 0.000 0.925 77 K HN 0.868 nan 8.250 nan 0.000 0.487 78 D N -0.822 119.553 120.400 -0.043 0.000 2.719 78 D HA -0.251 4.389 4.640 -0.000 0.000 0.170 78 D C -0.153 175.967 176.300 -0.300 0.000 1.631 78 D CA 1.808 55.679 54.000 -0.215 0.000 1.883 78 D CB -1.004 39.573 40.800 -0.372 0.000 1.378 78 D HN 0.448 nan 8.370 nan 0.000 0.448 79 Y N 1.740 122.046 120.300 0.010 0.000 2.307 79 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 79 Y C 1.011 176.924 175.900 0.023 0.000 1.238 79 Y CA -0.532 57.575 58.100 0.012 0.000 1.280 79 Y CB 0.620 39.084 38.460 0.008 0.000 1.248 79 Y HN -0.248 nan 8.280 nan 0.000 0.508 80 D N 3.284 123.796 120.400 0.186 0.000 2.351 80 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 80 D C -2.511 173.881 176.300 0.153 0.000 1.137 80 D CA -1.754 52.336 54.000 0.150 0.000 0.879 80 D CB 0.955 41.848 40.800 0.156 0.000 1.181 80 D HN 0.173 nan 8.370 nan 0.000 0.448 81 P HA 0.222 nan 4.420 nan 0.000 0.263 81 P C -1.110 176.287 177.300 0.162 0.000 1.247 81 P CA 0.297 63.465 63.100 0.113 0.000 0.876 81 P CB 0.418 32.173 31.700 0.092 0.000 0.928 82 A N 3.214 126.119 122.820 0.141 0.000 2.601 82 A HA 0.445 4.765 4.320 -0.000 0.000 0.291 82 A C -0.310 177.404 177.584 0.217 0.000 1.075 82 A CA -0.469 51.678 52.037 0.183 0.000 0.671 82 A CB 0.871 19.921 19.000 0.084 0.000 1.277 82 A HN 0.280 nan 8.150 nan 0.000 0.417 83 D N -0.611 119.933 120.400 0.240 0.000 2.423 83 D HA 0.448 5.088 4.640 -0.000 0.000 0.208 83 D C 0.703 177.148 176.300 0.241 0.000 1.068 83 D CA 1.573 55.694 54.000 0.203 0.000 0.860 83 D CB 0.943 41.801 40.800 0.096 0.000 0.992 83 D HN 1.332 nan 8.370 nan 0.000 0.504 84 G N -0.209 108.779 108.800 0.312 0.000 2.361 84 G HA2 0.115 4.075 3.960 -0.000 0.000 0.331 84 G HA3 0.115 4.075 3.960 -0.000 0.000 0.331 84 G C -1.619 173.323 174.900 0.070 0.000 1.324 84 G CA -1.000 44.247 45.100 0.244 0.000 0.984 84 G HN 0.025 nan 8.290 nan 0.000 0.586 85 I N 0.158 120.771 120.570 0.071 0.000 2.689 85 I HA 0.741 4.911 4.170 -0.000 0.000 0.299 85 I C -0.378 175.807 176.117 0.113 0.000 1.059 85 I CA -1.044 60.246 61.300 -0.015 0.000 1.055 85 I CB 2.333 40.208 38.000 -0.209 0.000 1.243 85 I HN 0.638 nan 8.210 nan 0.000 0.425 86 I N 4.477 125.119 120.570 0.120 0.000 2.569 86 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 86 I C -1.657 174.667 176.117 0.345 0.000 1.088 86 I CA -0.652 60.762 61.300 0.190 0.000 1.047 86 I CB 2.028 40.031 38.000 0.004 0.000 1.237 86 I HN 0.469 nan 8.210 nan 0.000 0.421 87 F N 9.746 129.846 119.950 0.249 0.000 2.391 87 F HA 0.609 5.136 4.527 -0.000 0.000 0.359 87 F C -1.175 174.705 175.800 0.133 0.000 1.122 87 F CA -0.777 57.237 58.000 0.024 0.000 1.120 87 F CB 0.605 39.642 39.000 0.062 0.000 1.142 87 F HN 0.313 nan 8.300 nan 0.000 0.483 88 F N 5.093 124.581 119.950 -0.770 0.000 2.640 88 F HA 0.852 5.379 4.527 -0.000 0.000 0.324 88 F C -1.716 173.664 175.800 -0.701 0.000 1.077 88 F CA -1.587 56.087 58.000 -0.544 0.000 0.965 88 F CB 1.380 40.217 39.000 -0.271 0.000 1.351 88 F HN 0.181 nan 8.300 nan 0.000 0.487 89 I N 1.842 122.174 120.570 -0.396 0.000 2.499 89 I HA 0.779 4.949 4.170 -0.000 0.000 0.288 89 I C -0.577 175.404 176.117 -0.226 0.000 1.048 89 I CA -0.854 60.058 61.300 -0.647 0.000 1.062 89 I CB 1.663 39.273 38.000 -0.650 0.000 1.238 89 I HN 0.999 nan 8.210 nan 0.000 0.426 90 A N 6.689 129.354 122.820 -0.258 0.000 2.569 90 A HA 0.930 5.250 4.320 -0.000 0.000 0.290 90 A C -2.971 174.485 177.584 -0.214 0.000 1.136 90 A CA -1.754 50.223 52.037 -0.101 0.000 0.710 90 A CB 1.625 20.712 19.000 0.145 0.000 1.303 90 A HN 0.375 nan 8.150 nan 0.000 0.413 91 P HA 0.130 nan 4.420 nan 0.000 0.270 91 P C 0.388 177.601 177.300 -0.145 0.000 1.223 91 P CA 0.086 63.053 63.100 -0.221 0.000 0.785 91 P CB 0.406 31.951 31.700 -0.259 0.000 0.923 92 E N 1.114 121.239 120.200 -0.126 0.000 2.267 92 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 92 E C 0.458 177.010 176.600 -0.080 0.000 0.998 92 E CA 1.343 57.680 56.400 -0.105 0.000 0.830 92 E CB -0.671 28.970 29.700 -0.098 0.000 0.751 92 E HN 0.468 nan 8.360 nan 0.000 0.491 93 D N 0.988 121.349 120.400 -0.065 0.000 2.325 93 D HA -0.042 4.598 4.640 -0.000 0.000 0.225 93 D C 0.287 176.566 176.300 -0.035 0.000 1.096 93 D CA -0.037 53.936 54.000 -0.045 0.000 0.844 93 D CB -0.108 40.674 40.800 -0.030 0.000 0.925 93 D HN -0.030 nan 8.370 nan 0.000 0.513 94 T N 0.219 114.751 114.554 -0.036 0.000 2.934 94 T HA 0.087 4.437 4.350 -0.000 0.000 0.306 94 T C -0.284 174.406 174.700 -0.016 0.000 1.042 94 T CA 0.265 62.357 62.100 -0.013 0.000 1.145 94 T CB 0.404 69.290 68.868 0.031 0.000 0.982 94 T HN 0.083 nan 8.240 nan 0.000 0.544 95 Q N 2.843 122.625 119.800 -0.030 0.000 2.565 95 Q HA 0.421 4.761 4.340 -0.000 0.000 0.294 95 Q C -0.371 175.586 176.000 -0.072 0.000 1.005 95 Q CA -0.781 54.998 55.803 -0.040 0.000 0.771 95 Q CB 1.819 30.537 28.738 -0.034 0.000 1.486 95 Q HN 0.742 nan 8.270 nan 0.000 0.422 96 I N 2.845 123.369 120.570 -0.077 0.000 2.618 96 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 96 I C -1.839 174.224 176.117 -0.089 0.000 1.146 96 I CA -1.329 59.907 61.300 -0.106 0.000 1.425 96 I CB 0.118 38.065 38.000 -0.089 0.000 1.383 96 I HN 0.176 nan 8.210 nan 0.000 0.562 97 P HA 0.004 nan 4.420 nan 0.000 0.261 97 P C -0.361 176.905 177.300 -0.056 0.000 1.183 97 P CA -0.084 62.970 63.100 -0.076 0.000 0.761 97 P CB 0.448 32.094 31.700 -0.090 0.000 0.785 98 A N 4.042 126.839 122.820 -0.039 0.000 2.565 98 A HA 0.391 4.711 4.320 -0.000 0.000 0.237 98 A C 1.483 179.051 177.584 -0.027 0.000 1.053 98 A CA 0.528 52.547 52.037 -0.030 0.000 0.755 98 A CB -1.031 17.957 19.000 -0.021 0.000 0.980 98 A HN 0.925 nan 8.150 nan 0.000 0.506 99 G N 1.749 110.533 108.800 -0.026 0.000 2.295 99 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.287 99 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.287 99 G C 0.419 175.304 174.900 -0.025 0.000 1.055 99 G CA 0.644 45.731 45.100 -0.021 0.000 0.922 99 G HN 1.669 nan 8.290 nan 0.000 0.503 100 S N -0.803 114.875 115.700 -0.038 0.000 2.549 100 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 100 S C 1.864 176.443 174.600 -0.035 0.000 1.320 100 S CA 0.027 58.200 58.200 -0.046 0.000 1.058 100 S CB 0.159 63.316 63.200 -0.071 0.000 0.882 100 S HN 1.049 nan 8.310 nan 0.000 0.498 101 I N 2.696 123.251 120.570 -0.024 0.000 3.883 101 I HA 0.399 4.569 4.170 -0.000 0.000 0.326 101 I C 1.206 177.310 176.117 -0.023 0.000 1.283 101 I CA 0.077 61.368 61.300 -0.014 0.000 1.161 101 I CB -1.048 36.958 38.000 0.009 0.000 1.012 101 I HN 0.831 nan 8.210 nan 0.000 0.421 102 G N 1.905 110.680 108.800 -0.042 0.000 2.583 102 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.292 102 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.292 102 G C 0.766 175.647 174.900 -0.032 0.000 1.203 102 G CA 0.414 45.479 45.100 -0.058 0.000 0.987 102 G HN 1.409 nan 8.290 nan 0.000 0.554 103 G N -0.966 107.813 108.800 -0.035 0.000 2.634 103 G HA2 0.124 4.083 3.960 -0.000 0.000 0.309 103 G HA3 0.124 4.083 3.960 -0.000 0.000 0.309 103 G C 1.938 176.862 174.900 0.040 0.000 1.265 103 G CA 2.324 47.415 45.100 -0.016 0.000 0.998 103 G HN 2.487 nan 8.290 nan 0.000 0.551 104 G N -0.359 108.532 108.800 0.152 0.000 2.708 104 G HA2 0.207 4.166 3.960 -0.000 0.000 0.210 104 G HA3 0.207 4.166 3.960 -0.000 0.000 0.210 104 G C 1.724 176.688 174.900 0.107 0.000 1.141 104 G CA 2.153 47.416 45.100 0.271 0.000 0.788 104 G HN 1.832 nan 8.290 nan 0.000 0.531 105 T N -1.559 113.003 114.554 0.013 0.000 3.088 105 T HA 0.157 4.507 4.350 -0.000 0.000 0.259 105 T C 1.578 176.142 174.700 -0.227 0.000 1.122 105 T CA 0.258 62.254 62.100 -0.173 0.000 1.095 105 T CB -0.230 68.570 68.868 -0.113 0.000 0.930 105 T HN 0.372 nan 8.240 nan 0.000 0.508 106 L N 0.393 121.519 121.223 -0.161 0.000 4.137 106 L HA -0.254 4.086 4.340 -0.000 0.000 0.421 106 L C 1.480 178.171 176.870 -0.298 0.000 1.162 106 L CA 0.496 55.214 54.840 -0.204 0.000 0.978 106 L CB -2.266 39.676 42.059 -0.196 0.000 1.957 106 L HN 0.695 nan 8.230 nan 0.000 0.978 107 G N -0.978 107.655 108.800 -0.278 0.000 2.148 107 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 107 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 107 G C 0.488 175.116 174.900 -0.454 0.000 0.981 107 G CA 0.697 45.613 45.100 -0.306 0.000 0.670 107 G HN 1.105 nan 8.290 nan 0.000 0.528 108 V N -2.681 116.881 119.914 -0.586 0.000 3.398 108 V HA 0.703 4.822 4.120 -0.000 0.000 0.298 108 V C 0.657 176.386 176.094 -0.608 0.000 1.496 108 V CA 1.111 62.912 62.300 -0.831 0.000 1.044 108 V CB 0.220 31.127 31.823 -1.527 0.000 0.880 108 V HN 1.536 nan 8.190 nan 0.000 0.443 109 S N 0.606 116.085 115.700 -0.369 0.000 2.697 109 S HA 0.701 5.171 4.470 -0.000 0.000 0.289 109 S C -0.799 173.736 174.600 -0.108 0.000 1.149 109 S CA -0.066 58.036 58.200 -0.162 0.000 0.850 109 S CB 2.270 65.409 63.200 -0.100 0.000 1.151 109 S HN 0.493 nan 8.310 nan 0.000 0.491 110 D N 0.194 120.568 120.400 -0.043 0.000 2.478 110 D HA 0.314 4.954 4.640 -0.000 0.000 0.274 110 D C 1.162 177.479 176.300 0.028 0.000 1.234 110 D CA -0.288 53.705 54.000 -0.012 0.000 1.069 110 D CB -0.883 39.921 40.800 0.007 0.000 1.113 110 D HN 0.449 nan 8.370 nan 0.000 0.571 111 T N -0.854 113.737 114.554 0.063 0.000 2.849 111 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 111 T C 1.335 176.171 174.700 0.225 0.000 1.066 111 T CA 0.987 63.165 62.100 0.130 0.000 1.130 111 T CB -0.102 68.813 68.868 0.079 0.000 0.864 111 T HN 0.311 nan 8.240 nan 0.000 0.481 112 K N 0.446 120.942 120.400 0.160 0.000 2.418 112 K HA 0.208 4.528 4.320 -0.000 0.000 0.195 112 K C 1.618 178.352 176.600 0.222 0.000 1.035 112 K CA 0.591 56.998 56.287 0.200 0.000 1.003 112 K CB -0.156 32.405 32.500 0.101 0.000 0.793 112 K HN 0.479 nan 8.250 nan 0.000 0.494 113 G N 1.019 109.843 108.800 0.040 0.000 2.132 113 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.228 113 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.228 113 G C 0.119 174.973 174.900 -0.077 0.000 1.000 113 G CA 0.228 45.163 45.100 -0.275 0.000 0.693 113 G HN 0.540 nan 8.290 nan 0.000 0.515 114 A N -0.797 122.026 122.820 0.004 0.000 2.306 114 A HA 1.096 5.416 4.320 -0.000 0.000 0.330 114 A C 0.725 178.370 177.584 0.102 0.000 1.146 114 A CA 0.356 52.417 52.037 0.040 0.000 0.827 114 A CB 1.845 20.855 19.000 0.015 0.000 1.178 114 A HN 2.093 nan 8.150 nan 0.000 0.490 115 G N -0.896 107.996 108.800 0.153 0.000 2.428 115 G HA2 0.449 4.409 3.960 -0.000 0.000 0.304 115 G HA3 0.449 4.409 3.960 -0.000 0.000 0.304 115 G C -1.590 173.449 174.900 0.233 0.000 1.303 115 G CA -0.637 44.612 45.100 0.247 0.000 0.825 115 G HN 0.980 nan 8.290 nan 0.000 0.484 116 H N -0.089 119.103 119.070 0.203 0.000 2.632 116 H HA 0.615 5.171 4.556 -0.000 0.000 0.258 116 H C -0.831 174.614 175.328 0.196 0.000 1.278 116 H CA -0.899 55.201 56.048 0.088 0.000 1.352 116 H CB 0.126 29.918 29.762 0.050 0.000 1.418 116 H HN 0.557 nan 8.280 nan 0.000 0.513 117 F N 1.403 121.421 119.950 0.112 0.000 2.770 117 F HA 0.548 5.075 4.527 -0.000 0.000 0.313 117 F C -2.406 173.407 175.800 0.023 0.000 1.154 117 F CA -1.101 56.913 58.000 0.024 0.000 0.923 117 F CB 0.738 39.725 39.000 -0.022 0.000 1.301 117 F HN -0.030 nan 8.300 nan 0.000 0.449 118 V N 1.262 121.195 119.914 0.033 0.000 2.656 118 V HA 0.985 5.105 4.120 -0.000 0.000 0.307 118 V C -0.048 176.146 176.094 0.166 0.000 1.051 118 V CA 0.058 62.339 62.300 -0.030 0.000 0.893 118 V CB 1.367 33.178 31.823 -0.019 0.000 0.999 118 V HN 1.369 nan 8.190 nan 0.000 0.426 119 G N 2.411 111.328 108.800 0.196 0.000 2.559 119 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 119 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 119 G C -2.065 172.978 174.900 0.238 0.000 1.424 119 G CA -0.463 44.790 45.100 0.255 0.000 0.786 119 G HN 0.554 nan 8.290 nan 0.000 0.485 120 V N 1.166 121.252 119.914 0.286 0.000 2.407 120 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 120 V C -0.117 175.937 176.094 -0.067 0.000 1.018 120 V CA -0.719 61.667 62.300 0.143 0.000 0.842 120 V CB 0.989 32.999 31.823 0.311 0.000 0.996 120 V HN 0.942 nan 8.190 nan 0.000 0.426 121 E N 3.939 123.982 120.200 -0.262 0.000 2.222 121 E HA 0.671 5.021 4.350 -0.000 0.000 0.272 121 E C -1.532 174.594 176.600 -0.789 0.000 0.982 121 E CA -0.725 55.480 56.400 -0.325 0.000 0.842 121 E CB 1.727 31.363 29.700 -0.107 0.000 1.144 121 E HN 0.439 nan 8.360 nan 0.000 0.397 122 F N 1.433 121.318 119.950 -0.108 0.000 2.453 122 F HA 0.221 4.748 4.527 -0.000 0.000 0.358 122 F C -0.283 175.508 175.800 -0.016 0.000 1.129 122 F CA -0.960 56.913 58.000 -0.210 0.000 1.200 122 F CB 1.050 39.871 39.000 -0.298 0.000 1.431 122 F HN 0.428 nan 8.300 nan 0.000 0.503 123 D N 1.474 121.837 120.400 -0.061 0.000 2.295 123 D HA 0.128 4.768 4.640 -0.000 0.000 0.248 123 D C 1.006 177.370 176.300 0.107 0.000 1.154 123 D CA 0.187 54.147 54.000 -0.066 0.000 0.857 123 D CB 1.454 41.994 40.800 -0.434 0.000 1.117 123 D HN 0.523 nan 8.370 nan 0.000 0.468 124 T N 0.977 115.672 114.554 0.234 0.000 3.085 124 T HA 0.158 4.508 4.350 -0.000 0.000 0.264 124 T C -0.032 174.828 174.700 0.267 0.000 1.019 124 T CA -0.390 61.863 62.100 0.255 0.000 0.910 124 T CB -0.290 68.733 68.868 0.258 0.000 1.059 124 T HN 0.330 nan 8.240 nan 0.000 0.542 125 Y N 0.891 121.289 120.300 0.163 0.000 2.396 125 Y HA 0.577 5.127 4.550 -0.000 0.000 0.332 125 Y C -0.680 175.336 175.900 0.193 0.000 1.034 125 Y CA -1.131 57.062 58.100 0.156 0.000 1.057 125 Y CB 2.244 40.784 38.460 0.133 0.000 1.220 125 Y HN 0.028 nan 8.280 nan 0.000 0.440 126 S N 4.953 120.348 115.700 -0.508 0.000 2.416 126 S HA 0.274 4.744 4.470 -0.000 0.000 0.302 126 S C -0.949 173.574 174.600 -0.128 0.000 1.120 126 S CA -0.419 57.660 58.200 -0.202 0.000 1.067 126 S CB -0.864 62.226 63.200 -0.183 0.000 1.057 126 S HN 0.692 nan 8.310 nan 0.000 0.518 127 N N 2.710 121.517 118.700 0.179 0.000 2.462 127 N HA 0.150 4.890 4.740 -0.000 0.000 0.242 127 N C 1.063 176.611 175.510 0.064 0.000 1.010 127 N CA -0.351 52.822 53.050 0.205 0.000 0.939 127 N CB 1.383 40.045 38.487 0.292 0.000 1.127 127 N HN 0.561 nan 8.380 nan 0.000 0.509 128 S N 1.417 117.121 115.700 0.008 0.000 2.447 128 S HA -0.206 4.263 4.470 -0.000 0.000 0.233 128 S C 1.527 176.090 174.600 -0.062 0.000 1.006 128 S CA 0.635 58.824 58.200 -0.020 0.000 0.957 128 S CB -0.173 63.015 63.200 -0.019 0.000 0.773 128 S HN 0.717 nan 8.310 nan 0.000 0.507 129 E N 1.079 121.173 120.200 -0.177 0.000 2.347 129 E HA -0.159 4.190 4.350 -0.000 0.000 0.196 129 E C 0.508 176.948 176.600 -0.267 0.000 1.008 129 E CA 0.814 57.036 56.400 -0.297 0.000 0.852 129 E CB -0.512 28.889 29.700 -0.498 0.000 0.783 129 E HN 0.851 nan 8.360 nan 0.000 0.505 130 Y N 0.769 121.104 120.300 0.058 0.000 2.636 130 Y HA 0.278 4.828 4.550 -0.000 0.000 0.260 130 Y C 0.091 176.017 175.900 0.043 0.000 1.177 130 Y CA -0.739 57.395 58.100 0.057 0.000 1.209 130 Y CB 0.318 38.826 38.460 0.080 0.000 1.166 130 Y HN -0.123 nan 8.280 nan 0.000 0.531 131 N N 1.385 120.158 118.700 0.123 0.000 2.754 131 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 131 N C -1.135 174.397 175.510 0.037 0.000 1.093 131 N CA 0.897 53.985 53.050 0.062 0.000 0.699 131 N CB -0.893 37.627 38.487 0.056 0.000 1.016 131 N HN 0.422 nan 8.380 nan 0.000 0.552 132 D N 0.874 121.306 120.400 0.053 0.000 2.399 132 D HA 0.243 4.883 4.640 -0.000 0.000 0.241 132 D C -1.803 174.418 176.300 -0.132 0.000 1.133 132 D CA -0.740 53.246 54.000 -0.024 0.000 0.890 132 D CB 0.589 41.455 40.800 0.110 0.000 1.201 132 D HN 0.127 nan 8.370 nan 0.000 0.432 133 P HA 0.139 nan 4.420 nan 0.000 0.274 133 P C -1.919 175.314 177.300 -0.113 0.000 1.246 133 P CA -0.980 61.990 63.100 -0.218 0.000 0.795 133 P CB 0.252 31.768 31.700 -0.306 0.000 1.006 134 P HA -0.048 nan 4.420 nan 0.000 0.239 134 P C -0.052 177.255 177.300 0.011 0.000 1.184 134 P CA 1.031 64.117 63.100 -0.024 0.000 0.760 134 P CB -0.084 31.604 31.700 -0.020 0.000 0.884 135 T N -4.084 110.511 114.554 0.068 0.000 2.864 135 T HA 0.382 4.732 4.350 -0.000 0.000 0.289 135 T C -0.416 174.452 174.700 0.280 0.000 1.082 135 T CA -0.891 61.281 62.100 0.121 0.000 1.009 135 T CB 0.880 69.812 68.868 0.106 0.000 1.234 135 T HN -0.299 nan 8.240 nan 0.000 0.526 136 D N 1.838 122.378 120.400 0.232 0.000 2.419 136 D HA 0.322 4.962 4.640 -0.000 0.000 0.236 136 D C 0.405 176.990 176.300 0.474 0.000 1.165 136 D CA 0.765 54.947 54.000 0.302 0.000 0.882 136 D CB 0.169 41.060 40.800 0.152 0.000 1.201 136 D HN 0.833 nan 8.370 nan 0.000 0.443 137 H N -2.843 116.499 119.070 0.454 0.000 2.967 137 H HA 0.519 5.075 4.556 -0.000 0.000 0.318 137 H C -1.637 173.825 175.328 0.223 0.000 1.375 137 H CA -0.945 55.321 56.048 0.363 0.000 1.132 137 H CB 0.017 29.894 29.762 0.191 0.000 1.848 137 H HN 0.105 nan 8.280 nan 0.000 0.524 138 V N 0.302 120.270 119.914 0.090 0.000 2.555 138 V HA 0.721 4.841 4.120 -0.000 0.000 0.302 138 V C 0.444 176.520 176.094 -0.030 0.000 1.038 138 V CA 0.054 62.217 62.300 -0.228 0.000 0.887 138 V CB 1.452 33.086 31.823 -0.315 0.000 0.991 138 V HN 1.087 nan 8.190 nan 0.000 0.434 139 G N 3.676 112.422 108.800 -0.089 0.000 2.660 139 G HA2 0.697 4.656 3.960 -0.000 0.000 0.294 139 G HA3 0.697 4.656 3.960 -0.000 0.000 0.294 139 G C -1.467 173.434 174.900 0.001 0.000 1.369 139 G CA -0.642 44.479 45.100 0.035 0.000 0.912 139 G HN 0.408 nan 8.290 nan 0.000 0.479 140 I N 1.707 122.302 120.570 0.042 0.000 2.321 140 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 140 I C -0.936 175.210 176.117 0.050 0.000 0.998 140 I CA -0.735 60.600 61.300 0.059 0.000 1.227 140 I CB 1.433 39.474 38.000 0.068 0.000 1.368 140 I HN 0.286 nan 8.210 nan 0.000 0.466 141 D N 6.263 126.697 120.400 0.057 0.000 2.308 141 D HA 0.387 5.027 4.640 -0.000 0.000 0.242 141 D C -0.430 175.779 176.300 -0.151 0.000 1.059 141 D CA -0.206 53.795 54.000 0.002 0.000 0.830 141 D CB 2.808 43.702 40.800 0.157 0.000 1.161 141 D HN 0.077 nan 8.370 nan 0.000 0.494 142 V N 3.079 122.863 119.914 -0.215 0.000 2.305 142 V HA 0.237 4.357 4.120 -0.000 0.000 0.275 142 V C 0.574 176.441 176.094 -0.379 0.000 1.020 142 V CA -0.786 61.355 62.300 -0.265 0.000 0.811 142 V CB 0.191 31.942 31.823 -0.121 0.000 1.031 142 V HN 0.698 nan 8.190 nan 0.000 0.439 143 N N 1.690 119.976 118.700 -0.690 0.000 2.753 143 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 143 N C 0.122 175.377 175.510 -0.426 0.000 1.097 143 N CA 1.096 53.785 53.050 -0.603 0.000 0.786 143 N CB -0.374 37.947 38.487 -0.277 0.000 1.137 143 N HN 0.769 nan 8.380 nan 0.000 0.566 144 S N -1.250 114.186 115.700 -0.440 0.000 2.565 144 S HA 0.380 4.850 4.470 -0.000 0.000 0.274 144 S C 0.401 175.029 174.600 0.048 0.000 1.144 144 S CA -0.332 57.819 58.200 -0.080 0.000 0.849 144 S CB 1.371 64.529 63.200 -0.069 0.000 1.103 144 S HN 0.411 nan 8.310 nan 0.000 0.455 145 V N 0.001 119.937 119.914 0.037 0.000 3.623 145 V HA 0.360 4.480 4.120 -0.000 0.000 0.271 145 V C 0.563 176.667 176.094 0.016 0.000 1.248 145 V CA 0.956 63.255 62.300 -0.002 0.000 1.156 145 V CB -0.511 31.192 31.823 -0.201 0.000 0.870 145 V HN 0.757 nan 8.190 nan 0.000 0.453 146 D N 2.120 122.536 120.400 0.027 0.000 2.483 146 D HA 0.190 4.830 4.640 -0.000 0.000 0.220 146 D C 0.285 176.615 176.300 0.050 0.000 1.173 146 D CA 0.259 54.308 54.000 0.082 0.000 0.964 146 D CB 0.325 41.180 40.800 0.092 0.000 1.046 146 D HN 0.424 nan 8.370 nan 0.000 0.517 147 S N 1.693 117.434 115.700 0.068 0.000 2.599 147 S HA -0.051 4.419 4.470 -0.000 0.000 0.303 147 S C 1.802 176.422 174.600 0.032 0.000 1.267 147 S CA -0.590 57.643 58.200 0.056 0.000 1.055 147 S CB 1.411 64.665 63.200 0.089 0.000 0.790 147 S HN 0.360 nan 8.310 nan 0.000 0.500 148 V N 2.779 122.705 119.914 0.020 0.000 2.667 148 V HA 0.043 4.163 4.120 -0.000 0.000 0.252 148 V C 0.952 177.059 176.094 0.023 0.000 1.065 148 V CA 1.489 63.797 62.300 0.013 0.000 1.083 148 V CB -0.491 31.336 31.823 0.006 0.000 0.692 148 V HN 0.785 nan 8.190 nan 0.000 0.468 149 K N -0.317 120.104 120.400 0.034 0.000 2.578 149 K HA 0.463 4.783 4.320 -0.000 0.000 0.269 149 K C -1.136 175.496 176.600 0.054 0.000 0.941 149 K CA -0.224 56.085 56.287 0.038 0.000 0.847 149 K CB 2.266 34.789 32.500 0.038 0.000 1.397 149 K HN 0.193 nan 8.250 nan 0.000 0.422 150 T N -1.265 113.323 114.554 0.056 0.000 2.883 150 T HA 0.636 4.986 4.350 -0.000 0.000 0.301 150 T C -1.490 173.266 174.700 0.094 0.000 1.158 150 T CA -0.803 61.353 62.100 0.093 0.000 1.007 150 T CB 1.737 70.657 68.868 0.086 0.000 1.186 150 T HN 0.303 nan 8.240 nan 0.000 0.499 151 V N 1.860 121.857 119.914 0.140 0.000 2.760 151 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 151 V C -2.818 173.413 176.094 0.228 0.000 1.077 151 V CA -2.501 59.885 62.300 0.144 0.000 0.910 151 V CB 2.288 34.183 31.823 0.120 0.000 1.008 151 V HN 0.867 nan 8.190 nan 0.000 0.424 152 P HA 0.199 nan 4.420 nan 0.000 0.265 152 P C -1.575 175.939 177.300 0.357 0.000 1.193 152 P CA 0.504 63.753 63.100 0.249 0.000 0.765 152 P CB 0.271 32.065 31.700 0.157 0.000 0.823 153 W N 3.516 124.902 121.300 0.143 0.000 3.042 153 W HA 0.529 5.189 4.660 -0.000 0.000 0.342 153 W C -1.889 174.706 176.519 0.126 0.000 1.240 153 W CA -0.544 56.884 57.345 0.138 0.000 1.166 153 W CB 1.453 31.016 29.460 0.172 0.000 1.469 153 W HN 0.148 nan 8.180 nan 0.000 0.579 154 N N 1.991 120.204 118.700 -0.811 0.000 2.410 154 N HA 0.375 5.115 4.740 -0.000 0.000 0.287 154 N C -1.733 173.039 175.510 -1.230 0.000 1.044 154 N CA -0.315 52.295 53.050 -0.733 0.000 0.881 154 N CB 2.159 40.436 38.487 -0.349 0.000 1.405 154 N HN 0.355 nan 8.380 nan 0.000 0.490 155 S N 2.647 117.788 115.700 -0.932 0.000 2.489 155 S HA 0.483 4.953 4.470 -0.000 0.000 0.277 155 S C -0.740 173.679 174.600 -0.301 0.000 1.230 155 S CA -0.455 57.334 58.200 -0.684 0.000 1.053 155 S CB 0.172 63.211 63.200 -0.268 0.000 0.955 155 S HN 0.319 nan 8.310 nan 0.000 0.488 156 V N 5.227 125.023 119.914 -0.197 0.000 2.350 156 V HA 0.355 4.475 4.120 -0.000 0.000 0.285 156 V C 0.495 176.565 176.094 -0.041 0.000 1.014 156 V CA -0.812 61.424 62.300 -0.105 0.000 0.831 156 V CB 1.231 32.995 31.823 -0.098 0.000 1.000 156 V HN 0.961 nan 8.190 nan 0.000 0.433 157 S N 4.247 119.931 115.700 -0.027 0.000 2.575 157 S HA 0.330 4.800 4.470 -0.000 0.000 0.295 157 S C 1.488 176.087 174.600 -0.002 0.000 1.267 157 S CA 1.222 59.419 58.200 -0.005 0.000 1.074 157 S CB -0.111 63.087 63.200 -0.004 0.000 0.829 157 S HN 1.917 nan 8.310 nan 0.000 0.497 158 G N 3.155 111.961 108.800 0.009 0.000 2.253 158 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.251 158 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.251 158 G C 0.317 175.219 174.900 0.003 0.000 0.998 158 G CA 0.117 45.221 45.100 0.008 0.000 0.621 158 G HN 1.581 nan 8.290 nan 0.000 0.524 159 A N 0.393 123.211 122.820 -0.003 0.000 2.440 159 A HA 0.633 4.953 4.320 -0.000 0.000 0.251 159 A C 0.611 178.174 177.584 -0.036 0.000 1.089 159 A CA 0.361 52.387 52.037 -0.019 0.000 0.779 159 A CB 0.889 19.873 19.000 -0.027 0.000 1.022 159 A HN 1.139 nan 8.150 nan 0.000 0.492 160 V N 3.931 123.811 119.914 -0.056 0.000 2.488 160 V HA 0.258 4.378 4.120 -0.000 0.000 0.277 160 V C 0.173 176.158 176.094 -0.182 0.000 1.046 160 V CA -0.123 62.115 62.300 -0.102 0.000 0.986 160 V CB 1.029 32.813 31.823 -0.066 0.000 0.989 160 V HN 0.599 nan 8.190 nan 0.000 0.475 161 V N 5.875 125.560 119.914 -0.382 0.000 2.483 161 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 161 V C -0.051 175.726 176.094 -0.528 0.000 1.035 161 V CA -0.990 61.012 62.300 -0.495 0.000 0.896 161 V CB 1.808 33.127 31.823 -0.839 0.000 0.986 161 V HN 0.821 nan 8.190 nan 0.000 0.447 162 K N 3.074 123.271 120.400 -0.337 0.000 2.292 162 K HA 0.793 5.113 4.320 -0.000 0.000 0.257 162 K C -1.415 174.992 176.600 -0.322 0.000 0.940 162 K CA -0.608 55.504 56.287 -0.293 0.000 0.811 162 K CB 2.333 34.733 32.500 -0.166 0.000 1.120 162 K HN 0.453 nan 8.250 nan 0.000 0.428 163 V N 1.683 121.309 119.914 -0.479 0.000 2.735 163 V HA 0.458 4.578 4.120 -0.000 0.000 0.310 163 V C -0.535 175.271 176.094 -0.480 0.000 1.061 163 V CA -0.792 61.195 62.300 -0.521 0.000 0.913 163 V CB 2.166 33.476 31.823 -0.855 0.000 1.005 163 V HN 0.780 nan 8.190 nan 0.000 0.428 164 T N 3.230 117.640 114.554 -0.240 0.000 2.841 164 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 164 T C -0.676 174.005 174.700 -0.032 0.000 0.991 164 T CA -0.405 61.620 62.100 -0.126 0.000 0.966 164 T CB 1.648 70.474 68.868 -0.071 0.000 0.962 164 T HN 0.394 nan 8.240 nan 0.000 0.438 165 V N 4.671 124.611 119.914 0.043 0.000 2.604 165 V HA 0.621 4.741 4.120 -0.000 0.000 0.305 165 V C -0.470 175.683 176.094 0.099 0.000 1.043 165 V CA -0.837 61.549 62.300 0.143 0.000 0.888 165 V CB 1.823 33.843 31.823 0.328 0.000 0.995 165 V HN 0.806 nan 8.190 nan 0.000 0.429 166 I N 4.224 124.809 120.570 0.026 0.000 2.499 166 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 166 I C -1.592 174.428 176.117 -0.163 0.000 1.048 166 I CA -0.712 60.536 61.300 -0.085 0.000 1.062 166 I CB 2.092 40.047 38.000 -0.075 0.000 1.238 166 I HN 0.650 nan 8.210 nan 0.000 0.426 167 Y N 5.490 125.466 120.300 -0.541 0.000 2.328 167 Y HA 0.392 4.942 4.550 -0.000 0.000 0.333 167 Y C -0.728 174.978 175.900 -0.322 0.000 0.958 167 Y CA -0.900 56.873 58.100 -0.545 0.000 1.167 167 Y CB 1.282 39.072 38.460 -1.117 0.000 1.151 167 Y HN 0.533 nan 8.280 nan 0.000 0.470 168 D N 3.334 123.297 120.400 -0.728 0.000 2.359 168 D HA 0.163 4.803 4.640 -0.000 0.000 0.230 168 D C 0.877 176.786 176.300 -0.653 0.000 1.118 168 D CA 0.166 53.864 54.000 -0.504 0.000 0.844 168 D CB 1.288 41.901 40.800 -0.312 0.000 1.059 168 D HN 0.586 nan 8.370 nan 0.000 0.493 169 S N 2.251 117.734 115.700 -0.362 0.000 2.374 169 S HA -0.267 4.203 4.470 -0.000 0.000 0.227 169 S C 1.809 176.333 174.600 -0.126 0.000 1.037 169 S CA 1.419 59.528 58.200 -0.152 0.000 1.024 169 S CB -0.638 62.604 63.200 0.070 0.000 0.861 169 S HN 0.474 nan 8.310 nan 0.000 0.456 170 S N 2.645 118.277 115.700 -0.114 0.000 2.351 170 S HA -0.160 4.310 4.470 -0.000 0.000 0.220 170 S C 2.255 176.799 174.600 -0.093 0.000 1.035 170 S CA 1.807 59.959 58.200 -0.079 0.000 1.031 170 S CB -1.722 61.438 63.200 -0.067 0.000 0.928 170 S HN 0.901 nan 8.310 nan 0.000 0.433 171 T N -1.121 113.353 114.554 -0.133 0.000 3.088 171 T HA 0.254 4.604 4.350 -0.000 0.000 0.259 171 T C 0.498 175.118 174.700 -0.132 0.000 1.122 171 T CA 0.378 62.409 62.100 -0.114 0.000 1.095 171 T CB -0.587 68.214 68.868 -0.112 0.000 0.930 171 T HN 0.441 nan 8.240 nan 0.000 0.508 172 K N 1.024 121.288 120.400 -0.227 0.000 3.129 172 K HA -0.121 4.199 4.320 -0.000 0.000 0.273 172 K C -0.686 175.791 176.600 -0.204 0.000 1.123 172 K CA 0.701 56.860 56.287 -0.213 0.000 0.800 172 K CB -2.408 30.099 32.500 0.012 0.000 1.238 172 K HN 0.485 nan 8.250 nan 0.000 0.492 173 T N 1.098 115.452 114.554 -0.334 0.000 2.799 173 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 173 T C -0.324 174.287 174.700 -0.149 0.000 0.973 173 T CA -0.711 61.291 62.100 -0.164 0.000 1.035 173 T CB 1.383 70.177 68.868 -0.124 0.000 0.932 173 T HN 0.199 nan 8.240 nan 0.000 0.469 174 L N 3.378 124.655 121.223 0.091 0.000 2.280 174 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 174 L C -0.506 176.431 176.870 0.111 0.000 1.023 174 L CA 0.046 55.012 54.840 0.209 0.000 0.819 174 L CB 1.176 43.435 42.059 0.333 0.000 1.212 174 L HN 0.556 nan 8.230 nan 0.000 0.420 175 S N 3.775 119.519 115.700 0.073 0.000 2.482 175 S HA 0.823 5.293 4.470 -0.000 0.000 0.303 175 S C -0.883 173.768 174.600 0.084 0.000 1.091 175 S CA -0.607 57.627 58.200 0.056 0.000 1.057 175 S CB 1.914 65.120 63.200 0.010 0.000 1.031 175 S HN 0.408 nan 8.310 nan 0.000 0.485 176 V N 1.843 121.809 119.914 0.086 0.000 2.588 176 V HA 0.851 4.971 4.120 -0.000 0.000 0.304 176 V C -0.397 175.736 176.094 0.066 0.000 1.042 176 V CA -0.738 61.622 62.300 0.100 0.000 0.877 176 V CB 1.678 33.584 31.823 0.137 0.000 0.996 176 V HN 0.988 nan 8.190 nan 0.000 0.425 177 A N 4.226 127.072 122.820 0.044 0.000 2.332 177 A HA 0.814 5.134 4.320 -0.000 0.000 0.300 177 A C -0.936 176.656 177.584 0.014 0.000 1.153 177 A CA -0.495 51.558 52.037 0.028 0.000 0.764 177 A CB 1.398 20.402 19.000 0.006 0.000 1.174 177 A HN 0.701 nan 8.150 nan 0.000 0.467 178 V N 2.619 122.561 119.914 0.048 0.000 2.347 178 V HA 0.392 4.512 4.120 -0.000 0.000 0.280 178 V C 0.261 176.392 176.094 0.062 0.000 1.021 178 V CA -0.270 62.059 62.300 0.048 0.000 0.847 178 V CB 1.264 33.148 31.823 0.101 0.000 0.990 178 V HN 0.826 nan 8.190 nan 0.000 0.444 179 T N 5.305 119.859 114.554 0.001 0.000 2.762 179 T HA 0.298 4.648 4.350 -0.000 0.000 0.303 179 T C 0.283 174.996 174.700 0.020 0.000 0.977 179 T CA -0.190 61.916 62.100 0.009 0.000 0.961 179 T CB 0.020 68.870 68.868 -0.030 0.000 0.944 179 T HN 0.714 nan 8.240 nan 0.000 0.481 180 N N 1.911 120.658 118.700 0.077 0.000 2.399 180 N HA 0.106 4.846 4.740 -0.000 0.000 0.250 180 N C 1.176 176.695 175.510 0.015 0.000 1.272 180 N CA -0.491 52.607 53.050 0.079 0.000 0.928 180 N CB 0.542 39.092 38.487 0.105 0.000 1.158 180 N HN 0.488 nan 8.380 nan 0.000 0.463 181 D N 0.297 120.694 120.400 -0.004 0.000 2.133 181 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 181 D C 0.973 177.266 176.300 -0.012 0.000 0.997 181 D CA 1.443 55.432 54.000 -0.019 0.000 0.840 181 D CB -0.197 40.587 40.800 -0.026 0.000 0.947 181 D HN 0.750 nan 8.370 nan 0.000 0.452 182 N N -1.874 116.822 118.700 -0.006 0.000 2.515 182 N HA 0.051 4.791 4.740 -0.000 0.000 0.191 182 N C 1.363 176.875 175.510 0.003 0.000 1.182 182 N CA 0.703 53.751 53.050 -0.004 0.000 0.879 182 N CB 0.485 38.969 38.487 -0.005 0.000 0.984 182 N HN 0.245 nan 8.380 nan 0.000 0.453 183 G N 0.326 109.130 108.800 0.006 0.000 2.317 183 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.227 183 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.227 183 G C -0.397 174.516 174.900 0.021 0.000 1.042 183 G CA 0.137 45.242 45.100 0.009 0.000 0.623 183 G HN 0.458 nan 8.290 nan 0.000 0.509 184 D N 1.429 121.847 120.400 0.030 0.000 2.449 184 D HA 0.466 5.106 4.640 -0.000 0.000 0.236 184 D C 1.030 177.369 176.300 0.066 0.000 1.149 184 D CA 0.866 54.893 54.000 0.045 0.000 0.878 184 D CB 0.758 41.589 40.800 0.051 0.000 1.198 184 D HN 0.938 nan 8.370 nan 0.000 0.446 185 I N -2.217 118.394 120.570 0.068 0.000 2.603 185 I HA 0.590 4.760 4.170 -0.000 0.000 0.300 185 I C -0.454 175.728 176.117 0.109 0.000 1.017 185 I CA -0.629 60.720 61.300 0.081 0.000 1.098 185 I CB 2.304 40.334 38.000 0.050 0.000 1.279 185 I HN -0.020 nan 8.210 nan 0.000 0.437 186 T N 3.067 117.703 114.554 0.137 0.000 2.841 186 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 186 T C -0.195 174.567 174.700 0.104 0.000 1.000 186 T CA -0.573 61.618 62.100 0.153 0.000 0.977 186 T CB 1.717 70.742 68.868 0.260 0.000 0.979 186 T HN 0.915 nan 8.240 nan 0.000 0.446 187 T N 0.173 114.778 114.554 0.086 0.000 2.901 187 T HA 0.862 5.212 4.350 -0.000 0.000 0.293 187 T C -0.821 173.917 174.700 0.063 0.000 1.084 187 T CA -0.918 61.221 62.100 0.065 0.000 1.008 187 T CB 1.729 70.627 68.868 0.050 0.000 1.170 187 T HN 0.707 nan 8.240 nan 0.000 0.509 188 I N 0.184 120.788 120.570 0.056 0.000 2.753 188 I HA 0.641 4.811 4.170 -0.000 0.000 0.291 188 I C -1.881 174.270 176.117 0.056 0.000 1.425 188 I CA -0.785 60.547 61.300 0.054 0.000 1.039 188 I CB 1.564 39.593 38.000 0.049 0.000 1.349 188 I HN 1.217 nan 8.210 nan 0.000 0.430 189 A N 5.294 128.144 122.820 0.050 0.000 2.475 189 A HA 0.889 5.209 4.320 -0.000 0.000 0.301 189 A C -1.460 176.155 177.584 0.051 0.000 1.059 189 A CA -0.437 51.630 52.037 0.050 0.000 0.710 189 A CB 2.088 21.106 19.000 0.030 0.000 1.288 189 A HN 0.608 nan 8.150 nan 0.000 0.408 190 Q N 0.631 120.468 119.800 0.063 0.000 2.352 190 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 190 Q C -2.011 174.032 176.000 0.073 0.000 1.006 190 Q CA -0.389 55.451 55.803 0.061 0.000 0.880 190 Q CB 2.070 30.850 28.738 0.069 0.000 1.392 190 Q HN 0.722 nan 8.270 nan 0.000 0.401 191 V N 4.011 123.956 119.914 0.052 0.000 2.427 191 V HA 0.518 4.638 4.120 -0.000 0.000 0.268 191 V C -0.467 175.676 176.094 0.082 0.000 1.046 191 V CA -0.254 62.080 62.300 0.056 0.000 0.970 191 V CB 0.995 32.832 31.823 0.023 0.000 1.001 191 V HN 0.605 nan 8.190 nan 0.000 0.476 192 V N 3.945 123.947 119.914 0.147 0.000 2.577 192 V HA 0.359 4.478 4.120 -0.000 0.000 0.303 192 V C -0.444 175.756 176.094 0.177 0.000 1.042 192 V CA -0.762 61.621 62.300 0.138 0.000 0.872 192 V CB 2.112 34.024 31.823 0.149 0.000 0.998 192 V HN 0.810 nan 8.190 nan 0.000 0.423 193 D N 4.010 124.463 120.400 0.088 0.000 2.422 193 D HA 0.294 4.934 4.640 -0.000 0.000 0.227 193 D C 1.100 177.412 176.300 0.021 0.000 1.190 193 D CA -0.054 53.985 54.000 0.066 0.000 0.905 193 D CB 1.046 41.844 40.800 -0.003 0.000 1.034 193 D HN 0.471 nan 8.370 nan 0.000 0.507 194 L N 3.076 124.329 121.223 0.049 0.000 2.127 194 L HA -0.135 4.204 4.340 -0.000 0.000 0.211 194 L C 2.309 179.124 176.870 -0.092 0.000 1.089 194 L CA 0.890 55.721 54.840 -0.015 0.000 0.757 194 L CB -0.235 41.796 42.059 -0.046 0.000 0.899 194 L HN 0.374 nan 8.230 nan 0.000 0.434 195 K N 0.611 120.839 120.400 -0.288 0.000 2.439 195 K HA -0.069 4.251 4.320 -0.000 0.000 0.197 195 K C 1.626 177.875 176.600 -0.585 0.000 1.041 195 K CA 0.964 56.728 56.287 -0.871 0.000 0.970 195 K CB 0.174 32.131 32.500 -0.906 0.000 0.773 195 K HN 0.270 nan 8.250 nan 0.000 0.479 196 A N 0.078 122.744 122.820 -0.257 0.000 2.288 196 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 196 A C 1.281 178.838 177.584 -0.045 0.000 1.199 196 A CA -0.092 51.858 52.037 -0.145 0.000 0.891 196 A CB 0.329 19.264 19.000 -0.109 0.000 0.923 196 A HN 0.047 nan 8.150 nan 0.000 0.500 197 K N -0.790 119.604 120.400 -0.010 0.000 2.391 197 K HA 0.458 4.778 4.320 -0.000 0.000 0.197 197 K C -0.170 176.527 176.600 0.161 0.000 1.087 197 K CA 0.389 56.708 56.287 0.052 0.000 1.012 197 K CB 0.521 33.029 32.500 0.013 0.000 0.925 197 K HN 0.406 nan 8.250 nan 0.000 0.547 198 L N 1.742 123.056 121.223 0.152 0.000 2.376 198 L HA 0.435 4.775 4.340 -0.000 0.000 0.258 198 L C -2.484 174.606 176.870 0.367 0.000 1.013 198 L CA -2.190 52.754 54.840 0.174 0.000 0.822 198 L CB 2.622 44.725 42.059 0.073 0.000 1.388 198 L HN -0.166 nan 8.230 nan 0.000 0.413 199 P HA 0.141 nan 4.420 nan 0.000 0.276 199 P C -0.085 177.238 177.300 0.038 0.000 1.261 199 P CA -0.294 62.942 63.100 0.227 0.000 0.800 199 P CB 0.934 32.650 31.700 0.027 0.000 1.066 200 E N -0.037 119.824 120.200 -0.565 0.000 2.130 200 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 200 E C 0.344 176.639 176.600 -0.508 0.000 0.998 200 E CA 1.338 57.014 56.400 -1.207 0.000 0.806 200 E CB -0.039 29.018 29.700 -1.071 0.000 0.738 200 E HN 0.376 nan 8.360 nan 0.000 0.459 201 R N 0.322 120.653 120.500 -0.282 0.000 2.387 201 R HA 0.343 4.683 4.340 -0.000 0.000 0.314 201 R C -0.430 175.789 176.300 -0.134 0.000 0.958 201 R CA -0.472 55.530 56.100 -0.163 0.000 0.846 201 R CB 2.018 32.235 30.300 -0.138 0.000 1.147 201 R HN -0.070 nan 8.270 nan 0.000 0.447 202 V N -1.327 118.513 119.914 -0.124 0.000 3.119 202 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 202 V C -0.854 175.110 176.094 -0.216 0.000 1.259 202 V CA -1.085 61.091 62.300 -0.207 0.000 1.067 202 V CB 2.425 34.059 31.823 -0.316 0.000 1.123 202 V HN 0.602 nan 8.190 nan 0.000 0.463 203 K N 0.433 120.628 120.400 -0.342 0.000 2.468 203 K HA 0.651 4.971 4.320 -0.000 0.000 0.252 203 K C -2.022 174.249 176.600 -0.548 0.000 0.932 203 K CA -0.287 55.829 56.287 -0.285 0.000 0.794 203 K CB 2.389 34.761 32.500 -0.213 0.000 1.241 203 K HN 0.600 nan 8.250 nan 0.000 0.428 204 F N 0.299 120.051 119.950 -0.329 0.000 2.458 204 F HA 0.675 5.202 4.527 -0.000 0.000 0.330 204 F C 0.931 176.373 175.800 -0.597 0.000 1.082 204 F CA -0.064 57.631 58.000 -0.508 0.000 0.995 204 F CB 2.197 41.040 39.000 -0.261 0.000 1.170 204 F HN 0.662 nan 8.300 nan 0.000 0.478 205 G N 1.111 109.284 108.800 -1.045 0.000 2.489 205 G HA2 0.587 4.547 3.960 -0.000 0.000 0.305 205 G HA3 0.587 4.547 3.960 -0.000 0.000 0.305 205 G C -2.244 171.846 174.900 -1.349 0.000 1.311 205 G CA -0.770 43.666 45.100 -1.107 0.000 0.813 205 G HN 0.336 nan 8.290 nan 0.000 0.480 206 F N 0.007 119.739 119.950 -0.365 0.000 2.551 206 F HA 0.789 5.316 4.527 -0.000 0.000 0.316 206 F C 0.462 176.308 175.800 0.076 0.000 1.089 206 F CA -0.737 57.180 58.000 -0.138 0.000 0.915 206 F CB 2.827 41.649 39.000 -0.297 0.000 1.186 206 F HN 0.526 nan 8.300 nan 0.000 0.456 207 S N 1.505 117.354 115.700 0.247 0.000 2.569 207 S HA 0.937 5.407 4.470 -0.000 0.000 0.280 207 S C -1.421 173.115 174.600 -0.107 0.000 1.111 207 S CA -0.371 57.836 58.200 0.012 0.000 0.887 207 S CB 1.634 64.704 63.200 -0.215 0.000 1.095 207 S HN 0.958 nan 8.310 nan 0.000 0.476 208 A N 1.838 124.535 122.820 -0.204 0.000 2.572 208 A HA 0.902 5.222 4.320 -0.000 0.000 0.295 208 A C -0.727 176.646 177.584 -0.352 0.000 1.072 208 A CA -0.477 51.331 52.037 -0.383 0.000 0.691 208 A CB 1.536 20.169 19.000 -0.612 0.000 1.291 208 A HN 1.527 nan 8.150 nan 0.000 0.404 209 S N -0.246 115.235 115.700 -0.366 0.000 2.607 209 S HA 0.942 5.412 4.470 -0.000 0.000 0.273 209 S C -0.090 174.440 174.600 -0.118 0.000 1.148 209 S CA -0.164 57.911 58.200 -0.207 0.000 0.833 209 S CB 1.433 64.542 63.200 -0.151 0.000 1.130 209 S HN 2.171 nan 8.310 nan 0.000 0.470 210 G N 0.079 108.839 108.800 -0.066 0.000 3.022 210 G HA2 0.820 4.780 3.960 -0.000 0.000 0.284 210 G HA3 0.820 4.780 3.960 -0.000 0.000 0.284 210 G C -0.513 174.357 174.900 -0.049 0.000 1.375 210 G CA -0.201 44.884 45.100 -0.025 0.000 0.902 210 G HN 1.589 nan 8.290 nan 0.000 0.538 211 S N -1.803 113.868 115.700 -0.049 0.000 3.359 211 S HA 0.474 4.944 4.470 -0.000 0.000 0.323 211 S C 1.176 175.764 174.600 -0.020 0.000 1.143 211 S CA -0.055 58.118 58.200 -0.046 0.000 0.989 211 S CB 0.704 63.860 63.200 -0.074 0.000 1.375 211 S HN 0.706 nan 8.310 nan 0.000 0.728 212 L N 0.569 121.793 121.223 0.002 0.000 2.049 212 L HA 0.321 4.661 4.340 -0.000 0.000 0.203 212 L C 2.137 179.093 176.870 0.143 0.000 1.074 212 L CA 1.870 56.739 54.840 0.049 0.000 0.749 212 L CB -0.814 41.268 42.059 0.038 0.000 0.907 212 L HN 0.901 nan 8.230 nan 0.000 0.439 213 G N -1.444 107.429 108.800 0.123 0.000 2.986 213 G HA2 0.145 4.105 3.960 -0.000 0.000 0.213 213 G HA3 0.145 4.105 3.960 -0.000 0.000 0.213 213 G C 0.622 175.672 174.900 0.251 0.000 1.156 213 G CA 0.388 45.614 45.100 0.210 0.000 0.763 213 G HN 0.447 nan 8.290 nan 0.000 0.547 214 G N 0.588 109.452 108.800 0.106 0.000 2.547 214 G HA2 0.619 4.579 3.960 -0.000 0.000 0.327 214 G HA3 0.619 4.579 3.960 -0.000 0.000 0.327 214 G C -0.477 174.445 174.900 0.038 0.000 1.118 214 G CA -0.662 44.474 45.100 0.060 0.000 1.022 214 G HN 0.231 nan 8.290 nan 0.000 0.464 215 R N 1.346 121.876 120.500 0.049 0.000 2.698 215 R HA 0.609 4.949 4.340 -0.000 0.000 0.275 215 R C -0.742 175.544 176.300 -0.023 0.000 1.001 215 R CA -0.870 55.195 56.100 -0.059 0.000 0.896 215 R CB 2.534 32.624 30.300 -0.349 0.000 1.218 215 R HN 0.745 nan 8.270 nan 0.000 0.462 216 Q N 1.663 121.436 119.800 -0.045 0.000 2.575 216 Q HA 0.423 4.763 4.340 -0.000 0.000 0.290 216 Q C -1.257 174.610 176.000 -0.221 0.000 0.963 216 Q CA -0.952 54.771 55.803 -0.134 0.000 0.783 216 Q CB 1.350 29.977 28.738 -0.185 0.000 1.467 216 Q HN 0.488 nan 8.270 nan 0.000 0.402 217 I N 1.898 122.357 120.570 -0.186 0.000 2.496 217 I HA 0.204 4.374 4.170 -0.000 0.000 0.285 217 I C -0.676 175.304 176.117 -0.227 0.000 1.080 217 I CA -0.167 61.059 61.300 -0.123 0.000 1.404 217 I CB 0.282 38.252 38.000 -0.050 0.000 1.403 217 I HN 0.507 nan 8.210 nan 0.000 0.539 218 H N 6.482 125.556 119.070 0.006 0.000 2.708 218 H HA 0.591 5.147 4.556 -0.000 0.000 0.320 218 H C -0.967 174.358 175.328 -0.005 0.000 0.991 218 H CA -0.432 55.618 56.048 0.003 0.000 1.243 218 H CB 1.066 30.809 29.762 -0.031 0.000 1.446 218 H HN 0.387 nan 8.280 nan 0.000 0.502 219 L N 3.975 125.268 121.223 0.117 0.000 2.341 219 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 219 L C -0.631 176.282 176.870 0.071 0.000 1.005 219 L CA -0.867 54.020 54.840 0.079 0.000 0.818 219 L CB 1.870 43.979 42.059 0.083 0.000 1.259 219 L HN 0.509 nan 8.230 nan 0.000 0.418 220 I N 3.092 123.657 120.570 -0.008 0.000 2.330 220 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 220 I C 0.941 177.139 176.117 0.135 0.000 1.001 220 I CA -0.031 61.225 61.300 -0.073 0.000 1.193 220 I CB 1.476 39.266 38.000 -0.349 0.000 1.345 220 I HN 0.717 nan 8.210 nan 0.000 0.461 221 R N 3.229 123.851 120.500 0.204 0.000 2.112 221 R HA 0.106 4.446 4.340 -0.000 0.000 0.216 221 R C 0.262 176.786 176.300 0.374 0.000 1.080 221 R CA 0.532 56.791 56.100 0.264 0.000 0.996 221 R CB 0.246 30.638 30.300 0.152 0.000 0.902 221 R HN 0.768 nan 8.270 nan 0.000 0.449 222 S N -1.779 114.168 115.700 0.412 0.000 2.587 222 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 222 S C -2.126 172.873 174.600 0.666 0.000 1.154 222 S CA -1.042 57.413 58.200 0.426 0.000 0.824 222 S CB 1.989 65.335 63.200 0.244 0.000 1.118 222 S HN 0.260 nan 8.310 nan 0.000 0.462 223 W N 2.061 123.648 121.300 0.478 0.000 3.775 223 W HA 0.634 5.294 4.660 -0.000 0.000 0.315 223 W C -1.432 175.370 176.519 0.472 0.000 1.169 223 W CA -0.392 57.313 57.345 0.600 0.000 1.266 223 W CB 1.442 31.431 29.460 0.882 0.000 1.269 223 W HN 1.188 nan 8.180 nan 0.000 0.471 224 S N 4.481 120.368 115.700 0.311 0.000 2.536 224 S HA 0.904 5.374 4.470 -0.000 0.000 0.298 224 S C -1.367 173.040 174.600 -0.321 0.000 1.083 224 S CA -0.673 57.446 58.200 -0.134 0.000 0.995 224 S CB 2.748 65.912 63.200 -0.061 0.000 1.058 224 S HN 0.631 nan 8.310 nan 0.000 0.488 225 F N 0.512 119.861 119.950 -1.001 0.000 2.628 225 F HA 0.642 5.169 4.527 -0.000 0.000 0.309 225 F C -1.509 173.802 175.800 -0.814 0.000 1.108 225 F CA -0.059 57.357 58.000 -0.974 0.000 0.971 225 F CB 1.978 40.016 39.000 -1.602 0.000 1.279 225 F HN 0.734 nan 8.300 nan 0.000 0.441 226 T N 3.247 117.160 114.554 -1.069 0.000 3.071 226 T HA 0.548 4.898 4.350 -0.000 0.000 0.311 226 T C -1.336 172.886 174.700 -0.796 0.000 1.042 226 T CA -0.856 60.814 62.100 -0.717 0.000 1.028 226 T CB 1.513 70.156 68.868 -0.374 0.000 1.068 226 T HN 0.672 nan 8.240 nan 0.000 0.451 227 S N 1.604 117.020 115.700 -0.474 0.000 2.526 227 S HA 0.874 5.344 4.470 -0.000 0.000 0.293 227 S C -0.798 173.791 174.600 -0.018 0.000 1.092 227 S CA -0.814 57.284 58.200 -0.170 0.000 0.980 227 S CB 1.987 65.212 63.200 0.041 0.000 1.048 227 S HN 0.541 nan 8.310 nan 0.000 0.483 228 T N 2.681 117.260 114.554 0.042 0.000 2.937 228 T HA 0.523 4.873 4.350 -0.000 0.000 0.297 228 T C -1.344 173.412 174.700 0.093 0.000 0.991 228 T CA -0.455 61.674 62.100 0.049 0.000 0.990 228 T CB 1.170 70.044 68.868 0.011 0.000 0.991 228 T HN 0.709 nan 8.240 nan 0.000 0.440 229 L N 4.461 125.743 121.223 0.099 0.000 2.313 229 L HA 0.714 5.054 4.340 -0.000 0.000 0.283 229 L C -1.004 175.915 176.870 0.082 0.000 1.013 229 L CA -0.661 54.248 54.840 0.115 0.000 0.816 229 L CB 0.711 42.851 42.059 0.135 0.000 1.236 229 L HN 0.524 nan 8.230 nan 0.000 0.419 230 I N 3.344 123.961 120.570 0.077 0.000 2.575 230 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 230 I C 0.660 176.815 176.117 0.063 0.000 1.085 230 I CA 0.520 61.854 61.300 0.058 0.000 1.403 230 I CB 1.418 39.447 38.000 0.049 0.000 1.409 230 I HN 0.758 nan 8.210 nan 0.000 0.557 231 T N 1.267 115.851 114.554 0.049 0.000 3.378 231 T HA 0.627 4.977 4.350 -0.000 0.000 0.359 231 T C -0.078 174.645 174.700 0.040 0.000 1.815 231 T CA -0.602 61.527 62.100 0.048 0.000 1.509 231 T CB 0.115 69.007 68.868 0.041 0.000 1.049 231 T HN 0.749 nan 8.240 nan 0.000 0.705 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.121 62.100 0.035 0.000 1.349 232 T CB 0.000 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658