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 1v6n_1_E 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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 E N 2.274 122.494 120.200 0.032 0.000 1.924 2 E HA 0.394 4.744 4.350 0.000 0.000 0.261 2 E C -0.310 176.312 176.600 0.038 0.000 1.088 2 E CA 0.053 56.474 56.400 0.036 0.000 0.909 2 E CB 0.289 30.017 29.700 0.046 0.000 1.112 2 E HN 0.596 nan 8.360 nan 0.000 0.425 3 T N 1.787 116.354 114.554 0.021 0.000 2.928 3 T HA 0.441 4.791 4.350 0.000 0.000 0.284 3 T C -0.415 174.292 174.700 0.012 0.000 1.008 3 T CA -0.535 61.566 62.100 0.003 0.000 1.057 3 T CB 1.652 70.506 68.868 -0.024 0.000 1.018 3 T HN 0.142 nan 8.240 nan 0.000 0.493 4 V N 1.777 121.690 119.914 -0.003 0.000 3.007 4 V HA 0.891 5.011 4.120 0.000 0.000 0.311 4 V C -0.602 175.441 176.094 -0.084 0.000 1.120 4 V CA -0.786 61.534 62.300 0.032 0.000 0.980 4 V CB 2.224 34.135 31.823 0.147 0.000 1.033 4 V HN 1.175 nan 8.190 nan 0.000 0.429 5 S N 2.424 118.066 115.700 -0.096 0.000 2.622 5 S HA 0.890 5.360 4.470 0.000 0.000 0.275 5 S C -1.327 173.114 174.600 -0.266 0.000 1.112 5 S CA -0.815 57.192 58.200 -0.321 0.000 0.837 5 S CB 1.877 64.909 63.200 -0.280 0.000 1.082 5 S HN 1.876 nan 8.310 nan 0.000 0.456 6 F N -1.370 118.359 119.950 -0.369 0.000 2.807 6 F HA 0.822 5.349 4.527 0.000 0.000 0.316 6 F C -1.635 173.786 175.800 -0.632 0.000 1.162 6 F CA -0.814 56.850 58.000 -0.559 0.000 0.910 6 F CB 0.869 39.344 39.000 -0.875 0.000 1.314 6 F HN 0.837 nan 8.300 nan 0.000 0.454 7 N N 0.488 118.968 118.700 -0.367 0.000 2.406 7 N HA 0.543 5.283 4.740 0.000 0.000 0.283 7 N C -2.503 172.770 175.510 -0.394 0.000 1.074 7 N CA -0.326 52.529 53.050 -0.326 0.000 0.916 7 N CB 2.001 40.392 38.487 -0.161 0.000 1.639 7 N HN 0.557 nan 8.380 nan 0.000 0.485 8 F N 1.654 121.580 119.950 -0.041 0.000 2.547 8 F HA 0.500 5.027 4.527 0.000 0.000 0.316 8 F C 1.194 176.853 175.800 -0.235 0.000 1.121 8 F CA -0.926 56.923 58.000 -0.250 0.000 0.911 8 F CB 1.741 40.426 39.000 -0.525 0.000 1.179 8 F HN 0.421 nan 8.300 nan 0.000 0.443 9 N N 0.424 119.096 118.700 -0.047 0.000 2.166 9 N HA 0.059 4.800 4.740 0.000 0.000 0.213 9 N C -0.768 174.694 175.510 -0.081 0.000 1.222 9 N CA 0.300 53.333 53.050 -0.028 0.000 0.900 9 N CB 0.961 39.453 38.487 0.008 0.000 1.055 9 N HN 0.576 nan 8.380 nan 0.000 0.515 10 S N -0.588 114.968 115.700 -0.240 0.000 2.535 10 S HA 0.602 5.072 4.470 0.000 0.000 0.272 10 S C -1.155 173.200 174.600 -0.408 0.000 1.149 10 S CA -0.764 57.330 58.200 -0.176 0.000 0.888 10 S CB 0.913 64.087 63.200 -0.044 0.000 1.110 10 S HN -0.048 nan 8.310 nan 0.000 0.463 11 F N 1.384 121.331 119.950 -0.006 0.000 2.557 11 F HA 0.875 5.402 4.527 0.000 0.000 0.336 11 F C 0.684 176.475 175.800 -0.015 0.000 1.058 11 F CA -0.289 57.670 58.000 -0.068 0.000 0.988 11 F CB 2.245 41.219 39.000 -0.043 0.000 1.275 11 F HN 0.940 nan 8.300 nan 0.000 0.488 12 S N -0.925 114.894 115.700 0.199 0.000 2.582 12 S HA 0.286 4.756 4.470 0.000 0.000 0.287 12 S C -1.547 173.143 174.600 0.149 0.000 1.146 12 S CA -1.222 57.055 58.200 0.129 0.000 0.941 12 S CB 0.816 64.047 63.200 0.052 0.000 1.115 12 S HN 0.598 nan 8.310 nan 0.000 0.458 13 E N 1.400 121.648 120.200 0.080 0.000 2.491 13 E HA 0.390 4.740 4.350 0.000 0.000 0.250 13 E C 1.203 177.827 176.600 0.040 0.000 1.061 13 E CA 0.961 57.364 56.400 0.006 0.000 0.942 13 E CB 0.056 29.659 29.700 -0.162 0.000 0.957 13 E HN 1.076 nan 8.360 nan 0.000 0.480 14 G N 4.277 113.132 108.800 0.092 0.000 3.898 14 G HA2 -0.246 3.714 3.960 0.000 0.000 0.196 14 G HA3 -0.246 3.714 3.960 0.000 0.000 0.196 14 G C 0.279 175.212 174.900 0.055 0.000 1.322 14 G CA -0.396 44.735 45.100 0.052 0.000 0.942 14 G HN 0.595 nan 8.290 nan 0.000 0.400 15 N N 3.607 122.336 118.700 0.047 0.000 2.328 15 N HA 0.124 4.864 4.740 0.000 0.000 0.290 15 N C -0.497 175.025 175.510 0.020 0.000 1.355 15 N CA -0.115 52.943 53.050 0.013 0.000 1.009 15 N CB 0.747 39.200 38.487 -0.058 0.000 1.426 15 N HN 0.218 nan 8.380 nan 0.000 0.488 16 P HA -0.198 nan 4.420 nan 0.000 0.225 16 P C 0.493 177.783 177.300 -0.018 0.000 1.141 16 P CA 0.886 63.991 63.100 0.008 0.000 0.774 16 P CB 0.146 31.849 31.700 0.004 0.000 0.760 17 A N -0.830 121.997 122.820 0.011 0.000 2.123 17 A HA 0.135 4.455 4.320 0.000 0.000 0.214 17 A C 1.322 178.913 177.584 0.012 0.000 1.152 17 A CA 0.322 52.383 52.037 0.041 0.000 0.728 17 A CB -0.392 18.778 19.000 0.282 0.000 0.814 17 A HN 0.187 nan 8.150 nan 0.000 0.464 18 I N 0.379 120.919 120.570 -0.049 0.000 2.474 18 I HA 0.251 4.421 4.170 0.000 0.000 0.294 18 I C -0.748 175.245 176.117 -0.205 0.000 1.005 18 I CA -0.534 60.684 61.300 -0.136 0.000 1.113 18 I CB 1.915 39.762 38.000 -0.256 0.000 1.289 18 I HN 0.183 nan 8.210 nan 0.000 0.436 19 N N 4.719 123.259 118.700 -0.268 0.000 2.370 19 N HA 0.610 5.350 4.740 0.000 0.000 0.303 19 N C -1.538 173.755 175.510 -0.362 0.000 1.103 19 N CA -0.620 52.319 53.050 -0.185 0.000 0.848 19 N CB 2.009 40.443 38.487 -0.089 0.000 1.235 19 N HN 0.235 nan 8.380 nan 0.000 0.496 20 F N 0.723 120.661 119.950 -0.021 0.000 2.508 20 F HA 0.400 4.927 4.527 0.000 0.000 0.325 20 F C 0.082 175.866 175.800 -0.026 0.000 1.090 20 F CA -0.603 57.381 58.000 -0.027 0.000 0.945 20 F CB 1.772 40.749 39.000 -0.038 0.000 1.156 20 F HN 0.153 nan 8.300 nan 0.000 0.463 21 Q N 1.572 121.461 119.800 0.150 0.000 2.275 21 Q HA 0.574 4.914 4.340 0.000 0.000 0.266 21 Q C 0.075 176.102 176.000 0.045 0.000 1.002 21 Q CA -0.485 55.361 55.803 0.071 0.000 0.761 21 Q CB 2.399 31.157 28.738 0.033 0.000 1.255 21 Q HN 0.989 nan 8.270 nan 0.000 0.446 22 G N 2.218 111.033 108.800 0.025 0.000 2.484 22 G HA2 -0.218 3.742 3.960 0.000 0.000 0.225 22 G HA3 -0.218 3.742 3.960 0.000 0.000 0.225 22 G C -0.496 174.400 174.900 -0.006 0.000 1.250 22 G CA -0.340 44.758 45.100 -0.003 0.000 0.926 22 G HN 0.674 nan 8.290 nan 0.000 0.581 23 D N 1.077 121.463 120.400 -0.024 0.000 2.400 23 D HA 0.247 4.887 4.640 0.000 0.000 0.243 23 D C 1.330 177.614 176.300 -0.027 0.000 1.184 23 D CA 0.354 54.333 54.000 -0.034 0.000 0.853 23 D CB 0.124 40.896 40.800 -0.047 0.000 0.944 23 D HN 0.418 nan 8.370 nan 0.000 0.501 24 V N 0.808 120.727 119.914 0.010 0.000 2.901 24 V HA 0.068 4.188 4.120 0.000 0.000 0.307 24 V C 0.940 177.022 176.094 -0.021 0.000 1.084 24 V CA 0.453 62.782 62.300 0.049 0.000 1.184 24 V CB 1.161 33.131 31.823 0.246 0.000 0.941 24 V HN 0.173 nan 8.190 nan 0.000 0.493 25 T N 3.336 117.880 114.554 -0.016 0.000 3.335 25 T HA 0.360 4.710 4.350 0.000 0.000 0.321 25 T C -1.013 173.669 174.700 -0.029 0.000 0.960 25 T CA -0.477 61.587 62.100 -0.060 0.000 1.034 25 T CB 0.972 69.809 68.868 -0.051 0.000 1.040 25 T HN 0.414 nan 8.240 nan 0.000 0.454 26 V N 7.263 127.149 119.914 -0.047 0.000 2.415 26 V HA 0.307 4.427 4.120 0.000 0.000 0.267 26 V C 0.908 177.007 176.094 0.009 0.000 1.042 26 V CA -0.348 61.959 62.300 0.013 0.000 1.000 26 V CB -0.020 31.818 31.823 0.026 0.000 1.015 26 V HN 0.751 nan 8.190 nan 0.000 0.478 27 L N 4.079 125.320 121.223 0.029 0.000 2.476 27 L HA 0.216 4.556 4.340 0.000 0.000 0.255 27 L C 1.889 178.779 176.870 0.034 0.000 1.218 27 L CA -0.112 54.742 54.840 0.025 0.000 0.819 27 L CB 0.470 42.547 42.059 0.030 0.000 1.119 27 L HN 0.773 nan 8.230 nan 0.000 0.485 28 S N 0.432 116.145 115.700 0.023 0.000 2.359 28 S HA -0.248 4.222 4.470 0.000 0.000 0.224 28 S C 1.261 175.882 174.600 0.035 0.000 1.035 28 S CA 1.595 59.809 58.200 0.023 0.000 1.018 28 S CB -1.090 62.119 63.200 0.014 0.000 0.876 28 S HN 0.892 nan 8.310 nan 0.000 0.448 29 N N 1.313 120.037 118.700 0.040 0.000 2.666 29 N HA 0.173 4.913 4.740 0.000 0.000 0.194 29 N C 1.250 176.803 175.510 0.070 0.000 1.220 29 N CA 0.449 53.527 53.050 0.047 0.000 0.928 29 N CB -0.364 38.150 38.487 0.044 0.000 0.997 29 N HN 0.621 nan 8.380 nan 0.000 0.447 30 G N -0.105 108.748 108.800 0.088 0.000 2.217 30 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 30 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 30 G C -0.282 174.772 174.900 0.258 0.000 0.990 30 G CA 0.010 45.191 45.100 0.136 0.000 0.627 30 G HN 0.555 nan 8.290 nan 0.000 0.522 31 N N 0.021 118.843 118.700 0.203 0.000 2.467 31 N HA 0.553 5.293 4.740 0.000 0.000 0.262 31 N C -0.044 175.524 175.510 0.096 0.000 1.234 31 N CA -0.149 53.027 53.050 0.209 0.000 0.952 31 N CB 0.871 39.430 38.487 0.121 0.000 1.158 31 N HN 0.237 nan 8.380 nan 0.000 0.463 32 I N 1.163 121.697 120.570 -0.059 0.000 2.339 32 I HA 0.103 4.273 4.170 0.000 0.000 0.290 32 I C -0.100 175.976 176.117 -0.070 0.000 0.994 32 I CA -0.368 60.852 61.300 -0.134 0.000 1.191 32 I CB 1.400 39.160 38.000 -0.401 0.000 1.343 32 I HN 0.433 nan 8.210 nan 0.000 0.458 33 Q N 6.543 126.333 119.800 -0.018 0.000 2.421 33 Q HA 0.318 4.658 4.340 0.000 0.000 0.242 33 Q C 0.297 176.295 176.000 -0.003 0.000 1.024 33 Q CA -0.440 55.365 55.803 0.004 0.000 0.891 33 Q CB 1.121 29.864 28.738 0.008 0.000 1.222 33 Q HN 0.765 nan 8.270 nan 0.000 0.483 34 L N 2.071 123.291 121.223 -0.005 0.000 2.027 34 L HA -0.071 4.269 4.340 0.000 0.000 0.206 34 L C 1.501 178.333 176.870 -0.063 0.000 1.074 34 L CA 1.137 55.957 54.840 -0.033 0.000 0.745 34 L CB -0.847 41.182 42.059 -0.051 0.000 0.898 34 L HN 0.639 nan 8.230 nan 0.000 0.433 35 T N -2.320 112.184 114.554 -0.083 0.000 2.729 35 T HA 0.089 4.439 4.350 0.000 0.000 0.298 35 T C 0.231 174.892 174.700 -0.065 0.000 1.013 35 T CA -0.614 61.418 62.100 -0.113 0.000 0.957 35 T CB 1.074 69.852 68.868 -0.149 0.000 1.130 35 T HN 0.075 nan 8.240 nan 0.000 0.526 36 N N 0.428 119.083 118.700 -0.076 0.000 2.690 36 N HA 0.163 4.904 4.740 0.000 0.000 0.255 36 N C 0.219 175.677 175.510 -0.086 0.000 1.195 36 N CA -0.327 52.683 53.050 -0.066 0.000 0.790 36 N CB 0.655 39.106 38.487 -0.059 0.000 1.216 36 N HN 0.425 nan 8.380 nan 0.000 0.528 37 L N 1.632 122.797 121.223 -0.097 0.000 2.683 37 L HA -0.111 4.229 4.340 0.000 0.000 0.236 37 L C 1.521 178.283 176.870 -0.178 0.000 1.179 37 L CA 1.046 55.787 54.840 -0.164 0.000 0.822 37 L CB -0.441 41.525 42.059 -0.155 0.000 0.952 37 L HN 0.461 nan 8.230 nan 0.000 0.455 38 N N -1.079 117.559 118.700 -0.103 0.000 2.184 38 N HA 0.098 4.838 4.740 0.000 0.000 0.206 38 N C 0.091 175.578 175.510 -0.038 0.000 1.151 38 N CA 0.153 53.165 53.050 -0.063 0.000 0.878 38 N CB 0.674 39.139 38.487 -0.037 0.000 1.014 38 N HN 0.337 nan 8.380 nan 0.000 0.512 39 K N 1.004 121.374 120.400 -0.049 0.000 2.206 39 K HA 0.377 4.697 4.320 0.000 0.000 0.264 39 K C -0.396 176.191 176.600 -0.022 0.000 0.967 39 K CA -0.549 55.720 56.287 -0.029 0.000 0.844 39 K CB 2.832 35.310 32.500 -0.036 0.000 1.099 39 K HN -0.270 nan 8.250 nan 0.000 0.441 40 V N 3.602 123.518 119.914 0.003 0.000 2.637 40 V HA -0.041 4.079 4.120 0.000 0.000 0.296 40 V C 0.375 176.468 176.094 -0.001 0.000 1.046 40 V CA -0.040 62.270 62.300 0.016 0.000 1.066 40 V CB 0.005 31.846 31.823 0.030 0.000 0.968 40 V HN 0.920 nan 8.190 nan 0.000 0.483 41 N N 2.429 121.127 118.700 -0.004 0.000 2.608 41 N HA -0.170 4.570 4.740 0.000 0.000 0.273 41 N C -0.192 175.297 175.510 -0.034 0.000 1.133 41 N CA 0.433 53.475 53.050 -0.014 0.000 0.726 41 N CB -0.243 38.245 38.487 0.001 0.000 0.890 41 N HN 0.677 nan 8.380 nan 0.000 0.548 42 S N 0.768 116.434 115.700 -0.057 0.000 2.541 42 S HA 0.689 5.159 4.470 0.000 0.000 0.283 42 S C -0.144 174.397 174.600 -0.098 0.000 1.196 42 S CA -0.566 57.590 58.200 -0.073 0.000 1.062 42 S CB 1.322 64.471 63.200 -0.084 0.000 1.009 42 S HN 0.205 nan 8.310 nan 0.000 0.502 43 V N 2.783 122.643 119.914 -0.090 0.000 2.760 43 V HA 0.820 4.940 4.120 0.000 0.000 0.309 43 V C 0.278 176.319 176.094 -0.087 0.000 1.077 43 V CA -0.601 61.635 62.300 -0.107 0.000 0.910 43 V CB 1.877 33.641 31.823 -0.099 0.000 1.008 43 V HN 1.028 nan 8.190 nan 0.000 0.424 44 G N 3.766 112.508 108.800 -0.097 0.000 2.564 44 G HA2 0.558 4.518 3.960 0.000 0.000 0.282 44 G HA3 0.558 4.518 3.960 0.000 0.000 0.282 44 G C -0.859 174.013 174.900 -0.046 0.000 1.469 44 G CA -0.744 44.324 45.100 -0.052 0.000 1.185 44 G HN 0.572 nan 8.290 nan 0.000 0.585 45 R N 0.807 121.293 120.500 -0.023 0.000 2.474 45 R HA 0.702 5.042 4.340 0.000 0.000 0.295 45 R C -1.019 175.289 176.300 0.014 0.000 0.980 45 R CA -0.888 55.216 56.100 0.007 0.000 0.934 45 R CB 2.910 33.228 30.300 0.029 0.000 1.101 45 R HN 0.292 nan 8.270 nan 0.000 0.469 46 V N 5.307 125.221 119.914 0.001 0.000 2.487 46 V HA 0.529 4.649 4.120 0.000 0.000 0.298 46 V C -0.879 175.193 176.094 -0.036 0.000 1.028 46 V CA -0.614 61.619 62.300 -0.113 0.000 0.860 46 V CB 1.339 33.027 31.823 -0.225 0.000 0.991 46 V HN 0.590 nan 8.190 nan 0.000 0.427 47 L N 5.343 126.526 121.223 -0.067 0.000 2.256 47 L HA 0.576 4.916 4.340 0.000 0.000 0.261 47 L C -1.262 175.692 176.870 0.140 0.000 1.022 47 L CA -1.106 53.754 54.840 0.033 0.000 0.828 47 L CB 1.830 43.858 42.059 -0.051 0.000 1.374 47 L HN 0.687 nan 8.230 nan 0.000 0.436 48 Y N 0.759 121.106 120.300 0.077 0.000 2.404 48 Y HA 0.439 4.989 4.550 0.000 0.000 0.344 48 Y C 0.874 176.729 175.900 -0.075 0.000 0.970 48 Y CA -0.810 57.267 58.100 -0.038 0.000 1.180 48 Y CB 1.199 39.548 38.460 -0.185 0.000 1.138 48 Y HN 0.715 nan 8.280 nan 0.000 0.510 49 A N 6.849 129.454 122.820 -0.359 0.000 1.906 49 A HA -0.287 4.033 4.320 0.000 0.000 0.222 49 A C 1.451 178.758 177.584 -0.462 0.000 1.282 49 A CA 2.055 53.870 52.037 -0.369 0.000 0.675 49 A CB -0.816 18.010 19.000 -0.290 0.000 0.838 49 A HN 0.831 nan 8.150 nan 0.000 0.469 50 M N 1.447 120.564 119.600 -0.805 0.000 2.217 50 M HA 0.302 4.782 4.480 0.000 0.000 0.354 50 M C -2.517 173.577 176.300 -0.344 0.000 1.225 50 M CA -1.995 52.990 55.300 -0.525 0.000 1.137 50 M CB 1.214 33.531 32.600 -0.471 0.000 1.576 50 M HN 0.123 nan 8.290 nan 0.000 0.461 51 P HA 0.249 nan 4.420 nan 0.000 0.284 51 P C -1.321 175.991 177.300 0.021 0.000 1.253 51 P CA -0.391 62.677 63.100 -0.052 0.000 0.800 51 P CB 1.163 32.817 31.700 -0.075 0.000 0.961 52 V N 3.682 123.663 119.914 0.112 0.000 2.612 52 V HA 0.400 4.520 4.120 0.000 0.000 0.301 52 V C 0.969 177.127 176.094 0.106 0.000 1.046 52 V CA -0.919 61.471 62.300 0.150 0.000 0.946 52 V CB 1.473 33.443 31.823 0.245 0.000 1.003 52 V HN 0.550 nan 8.190 nan 0.000 0.459 53 R N 3.973 124.515 120.500 0.071 0.000 2.242 53 R HA 0.336 4.676 4.340 0.000 0.000 0.334 53 R C 0.661 177.013 176.300 0.085 0.000 1.071 53 R CA -0.231 55.872 56.100 0.005 0.000 0.922 53 R CB 0.413 30.706 30.300 -0.012 0.000 1.023 53 R HN 0.918 nan 8.270 nan 0.000 0.458 54 I N 2.907 123.521 120.570 0.073 0.000 3.883 54 I HA 0.342 4.512 4.170 0.000 0.000 0.326 54 I C -0.400 175.940 176.117 0.371 0.000 1.283 54 I CA -0.573 60.880 61.300 0.255 0.000 1.161 54 I CB 0.055 38.256 38.000 0.336 0.000 1.012 54 I HN 0.489 nan 8.210 nan 0.000 0.421 55 W N -0.176 121.196 121.300 0.120 0.000 3.064 55 W HA 0.575 5.235 4.660 0.000 0.000 0.328 55 W C -2.027 174.537 176.519 0.076 0.000 1.210 55 W CA -1.076 56.330 57.345 0.101 0.000 1.178 55 W CB 0.567 30.087 29.460 0.099 0.000 1.416 55 W HN -0.206 nan 8.180 nan 0.000 0.568 56 S N 0.915 116.895 115.700 0.466 0.000 2.736 56 S HA 0.316 4.786 4.470 0.000 0.000 0.285 56 S C 0.812 175.640 174.600 0.380 0.000 1.163 56 S CA 0.240 58.615 58.200 0.291 0.000 1.025 56 S CB 1.233 64.522 63.200 0.148 0.000 1.030 56 S HN 0.715 nan 8.310 nan 0.000 0.486 57 S N 3.808 119.762 115.700 0.423 0.000 2.528 57 S HA -0.063 4.407 4.470 0.000 0.000 0.244 57 S C 1.679 176.386 174.600 0.179 0.000 0.982 57 S CA 0.819 59.219 58.200 0.333 0.000 0.953 57 S CB -0.386 63.005 63.200 0.319 0.000 0.754 57 S HN 0.832 nan 8.310 nan 0.000 0.529 58 A N 2.556 125.465 122.820 0.150 0.000 1.831 58 A HA 0.049 4.369 4.320 0.000 0.000 0.213 58 A C 2.477 180.115 177.584 0.091 0.000 1.223 58 A CA 1.644 53.739 52.037 0.098 0.000 0.604 58 A CB -1.452 17.594 19.000 0.077 0.000 0.878 58 A HN 0.700 nan 8.150 nan 0.000 0.450 59 T N -3.573 111.042 114.554 0.101 0.000 3.129 59 T HA 0.378 4.728 4.350 0.000 0.000 0.251 59 T C 1.352 176.108 174.700 0.094 0.000 1.117 59 T CA 1.092 63.243 62.100 0.085 0.000 1.034 59 T CB -0.215 68.702 68.868 0.082 0.000 0.968 59 T HN 1.755 nan 8.240 nan 0.000 0.526 60 G N 1.563 110.435 108.800 0.121 0.000 2.225 60 G HA2 -0.320 3.640 3.960 0.000 0.000 0.272 60 G HA3 -0.320 3.640 3.960 0.000 0.000 0.272 60 G C -0.073 174.890 174.900 0.105 0.000 0.996 60 G CA 0.383 45.545 45.100 0.102 0.000 0.710 60 G HN 0.706 nan 8.290 nan 0.000 0.522 61 N N -0.699 118.086 118.700 0.142 0.000 2.479 61 N HA 0.480 5.220 4.740 0.000 0.000 0.285 61 N C -0.024 175.619 175.510 0.223 0.000 1.075 61 N CA -0.664 52.473 53.050 0.144 0.000 0.967 61 N CB 1.707 40.265 38.487 0.119 0.000 1.137 61 N HN 0.041 nan 8.380 nan 0.000 0.472 62 V N 1.394 121.433 119.914 0.208 0.000 2.713 62 V HA 0.562 4.682 4.120 0.000 0.000 0.307 62 V C 0.360 176.625 176.094 0.285 0.000 1.052 62 V CA -0.766 61.712 62.300 0.297 0.000 0.967 62 V CB 1.518 33.504 31.823 0.270 0.000 1.019 62 V HN 0.739 nan 8.190 nan 0.000 0.459 63 A N 2.776 125.806 122.820 0.350 0.000 2.286 63 A HA 0.751 5.071 4.320 0.000 0.000 0.286 63 A C 0.171 177.998 177.584 0.405 0.000 1.097 63 A CA -0.267 51.963 52.037 0.322 0.000 0.821 63 A CB 0.670 19.868 19.000 0.331 0.000 1.076 63 A HN 0.754 nan 8.150 nan 0.000 0.490 64 S N -0.437 115.442 115.700 0.299 0.000 2.568 64 S HA 0.826 5.296 4.470 0.000 0.000 0.302 64 S C -0.923 173.831 174.600 0.256 0.000 1.082 64 S CA -0.305 58.047 58.200 0.252 0.000 1.009 64 S CB 1.027 64.270 63.200 0.071 0.000 1.069 64 S HN 0.852 nan 8.310 nan 0.000 0.500 65 F N 0.456 120.505 119.950 0.165 0.000 2.645 65 F HA 0.875 5.402 4.527 0.000 0.000 0.310 65 F C -1.762 173.992 175.800 -0.077 0.000 1.102 65 F CA -1.464 56.491 58.000 -0.075 0.000 0.952 65 F CB 0.976 39.896 39.000 -0.133 0.000 1.326 65 F HN 0.368 nan 8.300 nan 0.000 0.456 66 L N 2.096 123.341 121.223 0.036 0.000 2.446 66 L HA 0.701 5.041 4.340 0.000 0.000 0.268 66 L C -0.992 175.851 176.870 -0.045 0.000 0.975 66 L CA 0.082 54.931 54.840 0.015 0.000 0.848 66 L CB 1.419 43.434 42.059 -0.074 0.000 1.225 66 L HN 1.038 nan 8.230 nan 0.000 0.410 67 T N 2.699 117.359 114.554 0.178 0.000 2.900 67 T HA 0.895 5.245 4.350 0.000 0.000 0.295 67 T C -0.874 173.966 174.700 0.233 0.000 1.044 67 T CA 0.130 62.392 62.100 0.272 0.000 0.995 67 T CB 1.242 70.520 68.868 0.683 0.000 1.072 67 T HN 0.850 nan 8.240 nan 0.000 0.473 68 S N 2.532 118.409 115.700 0.294 0.000 2.627 68 S HA 0.973 5.443 4.470 0.000 0.000 0.283 68 S C -1.314 173.528 174.600 0.403 0.000 1.127 68 S CA -0.810 57.453 58.200 0.105 0.000 0.863 68 S CB 1.734 64.960 63.200 0.043 0.000 1.121 68 S HN 1.111 nan 8.310 nan 0.000 0.479 69 F N -1.861 118.253 119.950 0.273 0.000 2.769 69 F HA 0.737 5.264 4.527 0.000 0.000 0.313 69 F C -1.135 174.769 175.800 0.173 0.000 1.146 69 F CA -0.740 57.431 58.000 0.284 0.000 0.934 69 F CB 0.722 39.916 39.000 0.324 0.000 1.283 69 F HN 0.847 nan 8.300 nan 0.000 0.443 70 S N 1.634 117.574 115.700 0.400 0.000 2.502 70 S HA 0.905 5.375 4.470 0.000 0.000 0.304 70 S C -1.167 173.557 174.600 0.206 0.000 1.097 70 S CA -0.543 57.761 58.200 0.173 0.000 1.045 70 S CB 1.458 64.703 63.200 0.075 0.000 1.019 70 S HN 1.281 nan 8.310 nan 0.000 0.481 71 F N -0.506 119.503 119.950 0.098 0.000 2.603 71 F HA 0.870 5.397 4.527 0.000 0.000 0.317 71 F C -0.597 175.215 175.800 0.021 0.000 1.066 71 F CA -1.053 56.953 58.000 0.011 0.000 0.941 71 F CB 1.406 40.382 39.000 -0.041 0.000 1.291 71 F HN 0.706 nan 8.300 nan 0.000 0.472 72 E N 2.394 122.694 120.200 0.165 0.000 2.293 72 E HA 0.580 4.930 4.350 0.000 0.000 0.270 72 E C -1.764 174.906 176.600 0.117 0.000 0.879 72 E CA -1.048 55.391 56.400 0.064 0.000 0.756 72 E CB 2.118 31.824 29.700 0.010 0.000 1.208 72 E HN 0.826 nan 8.360 nan 0.000 0.428 73 M N 3.281 122.924 119.600 0.072 0.000 2.395 73 M HA 0.418 4.899 4.480 0.000 0.000 0.307 73 M C -0.872 175.404 176.300 -0.040 0.000 1.091 73 M CA -0.739 54.546 55.300 -0.025 0.000 0.919 73 M CB 2.308 34.913 32.600 0.008 0.000 1.662 73 M HN 0.260 nan 8.290 nan 0.000 0.440 74 K N 2.062 122.422 120.400 -0.067 0.000 2.507 74 K HA 0.378 4.698 4.320 0.000 0.000 0.251 74 K C -1.498 175.083 176.600 -0.032 0.000 0.943 74 K CA -0.624 55.641 56.287 -0.037 0.000 0.794 74 K CB 1.816 34.303 32.500 -0.021 0.000 1.188 74 K HN 0.553 nan 8.250 nan 0.000 0.428 75 D N 2.738 123.129 120.400 -0.014 0.000 2.363 75 D HA 0.329 4.969 4.640 0.000 0.000 0.240 75 D C 0.088 176.399 176.300 0.017 0.000 1.236 75 D CA 0.334 54.337 54.000 0.006 0.000 0.927 75 D CB 0.521 41.330 40.800 0.014 0.000 1.150 75 D HN 0.521 nan 8.370 nan 0.000 0.458 76 I N -4.323 116.272 120.570 0.043 0.000 2.771 76 I HA 0.321 4.491 4.170 0.000 0.000 0.291 76 I C -1.158 175.027 176.117 0.114 0.000 1.527 76 I CA -1.286 60.050 61.300 0.060 0.000 1.024 76 I CB 1.557 39.581 38.000 0.040 0.000 1.388 76 I HN 0.057 nan 8.210 nan 0.000 0.447 77 K N 3.042 123.503 120.400 0.102 0.000 2.319 77 K HA 0.275 4.595 4.320 0.000 0.000 0.265 77 K C -0.754 175.974 176.600 0.214 0.000 1.000 77 K CA -0.198 56.150 56.287 0.103 0.000 0.943 77 K CB 0.446 32.982 32.500 0.061 0.000 0.950 77 K HN 0.577 nan 8.250 nan 0.000 0.485 78 D N 0.766 121.262 120.400 0.160 0.000 2.623 78 D HA 0.113 4.753 4.640 0.000 0.000 0.252 78 D C -0.890 175.346 176.300 -0.106 0.000 1.294 78 D CA -0.139 53.847 54.000 -0.023 0.000 0.824 78 D CB 0.002 40.734 40.800 -0.113 0.000 1.070 78 D HN 0.311 nan 8.370 nan 0.000 0.487 79 Y N 0.986 121.284 120.300 -0.005 0.000 2.403 79 Y HA 0.364 4.914 4.550 0.000 0.000 0.323 79 Y C 0.840 176.729 175.900 -0.017 0.000 1.226 79 Y CA -0.838 57.253 58.100 -0.015 0.000 1.235 79 Y CB 0.913 39.362 38.460 -0.019 0.000 1.248 79 Y HN -0.177 nan 8.280 nan 0.000 0.489 80 D N 2.466 122.936 120.400 0.116 0.000 2.175 80 D HA 0.247 4.887 4.640 0.000 0.000 0.248 80 D C -2.665 173.645 176.300 0.017 0.000 1.047 80 D CA -1.715 52.317 54.000 0.054 0.000 0.883 80 D CB 1.278 42.098 40.800 0.035 0.000 1.180 80 D HN 0.162 nan 8.370 nan 0.000 0.438 81 P HA 0.248 nan 4.420 nan 0.000 0.263 81 P C -0.973 176.341 177.300 0.024 0.000 1.195 81 P CA 0.394 63.518 63.100 0.040 0.000 0.762 81 P CB 0.543 32.277 31.700 0.056 0.000 0.799 82 A N 3.253 126.094 122.820 0.035 0.000 2.569 82 A HA 0.261 4.581 4.320 0.000 0.000 0.292 82 A C -0.031 177.630 177.584 0.128 0.000 1.032 82 A CA -0.544 51.511 52.037 0.030 0.000 0.669 82 A CB 0.424 19.173 19.000 -0.418 0.000 1.290 82 A HN 0.397 nan 8.150 nan 0.000 0.422 83 D N -0.062 120.423 120.400 0.142 0.000 2.324 83 D HA 0.391 5.031 4.640 0.000 0.000 0.212 83 D C 1.072 177.519 176.300 0.245 0.000 0.984 83 D CA 1.847 55.971 54.000 0.207 0.000 0.885 83 D CB 1.026 41.936 40.800 0.184 0.000 0.996 83 D HN 1.398 nan 8.370 nan 0.000 0.505 84 G N 0.492 109.462 108.800 0.283 0.000 2.291 84 G HA2 0.109 4.069 3.960 0.000 0.000 0.249 84 G HA3 0.109 4.069 3.960 0.000 0.000 0.249 84 G C -1.647 173.393 174.900 0.234 0.000 1.340 84 G CA -0.804 44.490 45.100 0.323 0.000 1.017 84 G HN 0.053 nan 8.290 nan 0.000 0.470 85 I N 0.643 121.315 120.570 0.171 0.000 2.647 85 I HA 0.681 4.851 4.170 0.000 0.000 0.295 85 I C -0.697 175.490 176.117 0.117 0.000 1.078 85 I CA -0.879 60.462 61.300 0.068 0.000 1.048 85 I CB 2.375 40.326 38.000 -0.081 0.000 1.239 85 I HN 0.620 nan 8.210 nan 0.000 0.421 86 I N 5.554 126.125 120.570 0.002 0.000 2.503 86 I HA 0.345 4.515 4.170 0.000 0.000 0.282 86 I C -1.088 175.005 176.117 -0.040 0.000 1.059 86 I CA -0.584 60.706 61.300 -0.017 0.000 1.081 86 I CB 1.128 38.998 38.000 -0.215 0.000 1.210 86 I HN 0.502 nan 8.210 nan 0.000 0.450 87 F N 9.892 129.776 119.950 -0.110 0.000 2.518 87 F HA 0.508 5.035 4.527 0.000 0.000 0.359 87 F C -0.958 174.824 175.800 -0.031 0.000 1.118 87 F CA 0.256 58.016 58.000 -0.399 0.000 1.287 87 F CB 0.569 39.358 39.000 -0.352 0.000 1.132 87 F HN 0.401 nan 8.300 nan 0.000 0.587 88 F N 4.350 123.512 119.950 -1.313 0.000 2.741 88 F HA 0.729 5.256 4.527 0.000 0.000 0.313 88 F C -2.139 173.146 175.800 -0.858 0.000 1.153 88 F CA -2.193 55.318 58.000 -0.815 0.000 0.931 88 F CB 0.670 39.379 39.000 -0.485 0.000 1.335 88 F HN 0.298 nan 8.300 nan 0.000 0.460 89 I N 1.798 122.029 120.570 -0.564 0.000 2.509 89 I HA 0.872 5.042 4.170 0.000 0.000 0.293 89 I C -0.458 175.455 176.117 -0.340 0.000 1.020 89 I CA -1.005 59.832 61.300 -0.772 0.000 1.088 89 I CB 1.621 39.182 38.000 -0.732 0.000 1.267 89 I HN 1.062 nan 8.210 nan 0.000 0.430 90 A N 6.246 128.819 122.820 -0.412 0.000 2.599 90 A HA 0.837 5.157 4.320 0.000 0.000 0.290 90 A C -3.018 174.419 177.584 -0.246 0.000 1.101 90 A CA -1.513 50.408 52.037 -0.194 0.000 0.674 90 A CB 1.557 20.585 19.000 0.047 0.000 1.277 90 A HN 0.381 nan 8.150 nan 0.000 0.419 91 P HA 0.107 nan 4.420 nan 0.000 0.267 91 P C 0.602 177.816 177.300 -0.143 0.000 1.200 91 P CA 0.243 63.218 63.100 -0.209 0.000 0.772 91 P CB 0.508 32.063 31.700 -0.242 0.000 0.855 92 E N 2.232 122.359 120.200 -0.122 0.000 2.033 92 E HA -0.302 4.048 4.350 0.000 0.000 0.199 92 E C 0.794 177.350 176.600 -0.073 0.000 1.011 92 E CA 1.875 58.216 56.400 -0.099 0.000 0.815 92 E CB -1.057 28.590 29.700 -0.089 0.000 0.755 92 E HN 0.531 nan 8.360 nan 0.000 0.451 93 D N 1.353 121.718 120.400 -0.058 0.000 2.420 93 D HA -0.109 4.531 4.640 0.000 0.000 0.233 93 D C 0.356 176.641 176.300 -0.025 0.000 1.017 93 D CA 0.810 54.788 54.000 -0.036 0.000 0.951 93 D CB -0.621 40.164 40.800 -0.024 0.000 0.877 93 D HN 0.069 nan 8.370 nan 0.000 0.528 94 T N 0.172 114.707 114.554 -0.031 0.000 2.871 94 T HA 0.023 4.373 4.350 0.000 0.000 0.296 94 T C -0.283 174.424 174.700 0.010 0.000 0.998 94 T CA 0.006 62.106 62.100 0.000 0.000 1.162 94 T CB 0.312 69.192 68.868 0.021 0.000 0.947 94 T HN 0.084 nan 8.240 nan 0.000 0.536 95 Q N 3.429 123.236 119.800 0.012 0.000 2.484 95 Q HA 0.447 4.787 4.340 0.000 0.000 0.285 95 Q C -0.035 175.960 176.000 -0.008 0.000 1.097 95 Q CA -0.866 54.940 55.803 0.004 0.000 0.802 95 Q CB 1.963 30.701 28.738 -0.000 0.000 1.444 95 Q HN 0.730 nan 8.270 nan 0.000 0.429 96 I N 3.424 123.982 120.570 -0.020 0.000 2.662 96 I HA -0.008 4.163 4.170 0.000 0.000 0.285 96 I C -1.766 174.329 176.117 -0.037 0.000 1.161 96 I CA -1.068 60.204 61.300 -0.046 0.000 1.415 96 I CB 0.132 38.105 38.000 -0.045 0.000 1.385 96 I HN 0.236 nan 8.210 nan 0.000 0.552 97 P HA -0.159 nan 4.420 nan 0.000 0.271 97 P C -0.544 176.746 177.300 -0.017 0.000 1.179 97 P CA 0.072 63.155 63.100 -0.027 0.000 0.766 97 P CB 0.413 32.089 31.700 -0.040 0.000 0.789 98 A N 3.055 125.872 122.820 -0.005 0.000 2.491 98 A HA 0.427 4.747 4.320 0.000 0.000 0.261 98 A C 1.574 179.157 177.584 -0.002 0.000 1.101 98 A CA 0.395 52.431 52.037 -0.002 0.000 0.772 98 A CB -1.171 17.831 19.000 0.004 0.000 1.043 98 A HN 0.927 nan 8.150 nan 0.000 0.501 99 G N 2.249 111.046 108.800 -0.004 0.000 2.269 99 G HA2 -0.247 3.713 3.960 0.000 0.000 0.277 99 G HA3 -0.247 3.713 3.960 0.000 0.000 0.277 99 G C 0.659 175.558 174.900 -0.002 0.000 1.008 99 G CA 0.925 46.023 45.100 -0.002 0.000 0.774 99 G HN 1.915 nan 8.290 nan 0.000 0.511 100 S N -0.537 115.157 115.700 -0.010 0.000 2.810 100 S HA 0.051 4.521 4.470 0.000 0.000 0.329 100 S C 2.074 176.671 174.600 -0.006 0.000 1.231 100 S CA 0.386 58.578 58.200 -0.014 0.000 1.042 100 S CB -0.108 63.070 63.200 -0.038 0.000 0.756 100 S HN 1.260 nan 8.310 nan 0.000 0.504 101 I N 3.582 124.158 120.570 0.010 0.000 2.614 101 I HA 0.203 4.373 4.170 0.000 0.000 0.258 101 I C 1.536 177.661 176.117 0.014 0.000 1.189 101 I CA 0.970 62.283 61.300 0.022 0.000 1.462 101 I CB -0.907 37.122 38.000 0.048 0.000 1.092 101 I HN 0.906 nan 8.210 nan 0.000 0.442 102 G N 1.103 109.901 108.800 -0.003 0.000 4.269 102 G HA2 -0.269 3.691 3.960 0.000 0.000 0.290 102 G HA3 -0.269 3.691 3.960 0.000 0.000 0.290 102 G C 1.019 175.920 174.900 0.003 0.000 1.570 102 G CA 0.465 45.551 45.100 -0.023 0.000 1.072 102 G HN 1.329 nan 8.290 nan 0.000 0.681 103 G N 0.195 109.015 108.800 0.033 0.000 2.596 103 G HA2 0.145 4.105 3.960 0.000 0.000 0.421 103 G HA3 0.145 4.105 3.960 0.000 0.000 0.421 103 G C 1.631 176.600 174.900 0.115 0.000 1.364 103 G CA 2.318 47.473 45.100 0.092 0.000 0.954 103 G HN 2.321 nan 8.290 nan 0.000 0.524 104 G N -0.636 108.301 108.800 0.230 0.000 3.210 104 G HA2 0.325 4.285 3.960 0.000 0.000 0.220 104 G HA3 0.325 4.285 3.960 0.000 0.000 0.220 104 G C 1.533 176.478 174.900 0.075 0.000 1.200 104 G CA 1.699 46.947 45.100 0.248 0.000 0.834 104 G HN 1.483 nan 8.290 nan 0.000 0.524 105 T N -1.543 112.996 114.554 -0.025 0.000 2.978 105 T HA 0.082 4.433 4.350 0.000 0.000 0.262 105 T C 1.417 175.982 174.700 -0.225 0.000 1.063 105 T CA 0.654 62.632 62.100 -0.203 0.000 1.140 105 T CB -0.199 68.586 68.868 -0.138 0.000 0.886 105 T HN 0.588 nan 8.240 nan 0.000 0.470 106 L N 0.131 121.251 121.223 -0.171 0.000 4.236 106 L HA -0.134 4.206 4.340 0.000 0.000 0.399 106 L C 1.164 177.842 176.870 -0.320 0.000 1.146 106 L CA 0.039 54.741 54.840 -0.229 0.000 0.947 106 L CB -2.457 39.440 42.059 -0.270 0.000 2.149 106 L HN 0.664 nan 8.230 nan 0.000 0.705 107 G N -0.113 108.536 108.800 -0.251 0.000 2.233 107 G HA2 -0.263 3.697 3.960 0.000 0.000 0.270 107 G HA3 -0.263 3.697 3.960 0.000 0.000 0.270 107 G C 0.609 175.296 174.900 -0.355 0.000 1.011 107 G CA 0.982 45.930 45.100 -0.253 0.000 0.762 107 G HN 1.211 nan 8.290 nan 0.000 0.511 108 V N -3.531 116.120 119.914 -0.439 0.000 3.426 108 V HA 0.631 4.751 4.120 0.000 0.000 0.279 108 V C 0.775 176.712 176.094 -0.262 0.000 1.544 108 V CA 1.076 63.043 62.300 -0.555 0.000 1.017 108 V CB 0.305 31.405 31.823 -1.205 0.000 0.821 108 V HN 1.375 nan 8.190 nan 0.000 0.432 109 S N 1.300 116.896 115.700 -0.172 0.000 2.634 109 S HA 0.689 5.159 4.470 0.000 0.000 0.296 109 S C -0.795 173.781 174.600 -0.041 0.000 1.104 109 S CA -0.163 58.019 58.200 -0.029 0.000 0.920 109 S CB 2.221 65.400 63.200 -0.034 0.000 1.111 109 S HN 0.523 nan 8.310 nan 0.000 0.493 110 D N 0.413 120.814 120.400 0.001 0.000 2.377 110 D HA 0.244 4.884 4.640 0.000 0.000 0.245 110 D C 1.234 177.555 176.300 0.036 0.000 1.196 110 D CA -0.318 53.691 54.000 0.014 0.000 0.962 110 D CB -0.500 40.316 40.800 0.027 0.000 1.127 110 D HN 0.462 nan 8.370 nan 0.000 0.471 111 T N -0.029 114.561 114.554 0.060 0.000 2.653 111 T HA -0.219 4.131 4.350 0.000 0.000 0.267 111 T C 1.474 176.288 174.700 0.191 0.000 1.037 111 T CA 1.549 63.716 62.100 0.110 0.000 1.159 111 T CB -0.197 68.719 68.868 0.079 0.000 0.859 111 T HN 0.383 nan 8.240 nan 0.000 0.449 112 K N 0.347 120.834 120.400 0.144 0.000 2.442 112 K HA 0.053 4.373 4.320 0.000 0.000 0.198 112 K C 1.875 178.632 176.600 0.262 0.000 1.042 112 K CA 0.843 57.240 56.287 0.183 0.000 0.958 112 K CB -0.343 32.217 32.500 0.099 0.000 0.766 112 K HN 0.628 nan 8.250 nan 0.000 0.474 113 G N -0.300 108.570 108.800 0.117 0.000 2.213 113 G HA2 -0.238 3.722 3.960 0.000 0.000 0.226 113 G HA3 -0.238 3.722 3.960 0.000 0.000 0.226 113 G C 0.233 175.090 174.900 -0.071 0.000 0.992 113 G CA 0.156 45.161 45.100 -0.159 0.000 0.632 113 G HN 0.547 nan 8.290 nan 0.000 0.511 114 A N -0.116 122.707 122.820 0.006 0.000 2.279 114 A HA 1.004 5.324 4.320 0.000 0.000 0.303 114 A C 0.782 178.396 177.584 0.050 0.000 1.108 114 A CA 0.730 52.773 52.037 0.010 0.000 0.830 114 A CB 1.410 20.405 19.000 -0.007 0.000 1.106 114 A HN 2.000 nan 8.150 nan 0.000 0.493 115 G N -0.980 107.859 108.800 0.066 0.000 2.578 115 G HA2 0.482 4.442 3.960 0.000 0.000 0.302 115 G HA3 0.482 4.442 3.960 0.000 0.000 0.302 115 G C -1.457 173.515 174.900 0.119 0.000 1.243 115 G CA -0.452 44.739 45.100 0.152 0.000 0.843 115 G HN 0.987 nan 8.290 nan 0.000 0.486 116 H N -0.163 118.977 119.070 0.118 0.000 2.791 116 H HA 0.593 5.149 4.556 0.000 0.000 0.272 116 H C -0.880 174.539 175.328 0.152 0.000 1.188 116 H CA -0.916 55.153 56.048 0.034 0.000 1.436 116 H CB 0.347 30.132 29.762 0.039 0.000 1.467 116 H HN 0.567 nan 8.280 nan 0.000 0.500 117 F N 1.686 121.751 119.950 0.192 0.000 3.122 117 F HA 0.614 5.141 4.527 0.000 0.000 0.325 117 F C -2.385 173.460 175.800 0.075 0.000 1.162 117 F CA -0.991 57.067 58.000 0.097 0.000 0.876 117 F CB 0.891 39.946 39.000 0.092 0.000 1.429 117 F HN -0.010 nan 8.300 nan 0.000 0.484 118 V N 1.147 121.240 119.914 0.297 0.000 2.624 118 V HA 0.774 4.894 4.120 0.000 0.000 0.294 118 V C -0.202 176.099 176.094 0.346 0.000 1.077 118 V CA 0.138 62.544 62.300 0.175 0.000 0.905 118 V CB 0.919 32.787 31.823 0.075 0.000 1.025 118 V HN 1.380 nan 8.190 nan 0.000 0.440 119 G N 2.995 112.049 108.800 0.424 0.000 3.086 119 G HA2 0.791 4.751 3.960 0.000 0.000 0.282 119 G HA3 0.791 4.751 3.960 0.000 0.000 0.282 119 G C -1.665 173.402 174.900 0.279 0.000 1.343 119 G CA -0.705 44.588 45.100 0.322 0.000 0.895 119 G HN 0.562 nan 8.290 nan 0.000 0.557 120 V N 0.904 120.976 119.914 0.264 0.000 2.569 120 V HA 0.446 4.566 4.120 0.000 0.000 0.301 120 V C -0.602 175.454 176.094 -0.063 0.000 1.044 120 V CA -0.740 61.631 62.300 0.118 0.000 0.874 120 V CB 1.221 33.198 31.823 0.257 0.000 1.002 120 V HN 0.984 nan 8.190 nan 0.000 0.424 121 E N 3.734 123.774 120.200 -0.266 0.000 2.191 121 E HA 0.654 5.004 4.350 0.000 0.000 0.274 121 E C -1.427 174.748 176.600 -0.708 0.000 0.948 121 E CA -0.703 55.511 56.400 -0.310 0.000 0.802 121 E CB 1.759 31.365 29.700 -0.157 0.000 1.137 121 E HN 0.435 nan 8.360 nan 0.000 0.397 122 F N 1.477 121.306 119.950 -0.203 0.000 2.532 122 F HA 0.212 4.739 4.527 0.000 0.000 0.313 122 F C 0.044 175.828 175.800 -0.027 0.000 1.301 122 F CA -0.883 56.979 58.000 -0.231 0.000 1.154 122 F CB 0.535 39.351 39.000 -0.306 0.000 1.335 122 F HN 0.470 nan 8.300 nan 0.000 0.542 123 D N 1.493 121.820 120.400 -0.121 0.000 2.472 123 D HA -0.015 4.625 4.640 0.000 0.000 0.248 123 D C 1.146 177.521 176.300 0.126 0.000 1.174 123 D CA 0.699 54.627 54.000 -0.120 0.000 0.883 123 D CB 1.126 41.490 40.800 -0.725 0.000 1.149 123 D HN 0.474 nan 8.370 nan 0.000 0.488 124 T N 1.167 115.870 114.554 0.248 0.000 3.182 124 T HA 0.118 4.468 4.350 0.000 0.000 0.277 124 T C -0.202 174.703 174.700 0.343 0.000 1.013 124 T CA -0.510 61.761 62.100 0.287 0.000 0.900 124 T CB -0.113 68.905 68.868 0.250 0.000 1.098 124 T HN 0.280 nan 8.240 nan 0.000 0.543 125 Y N 1.214 121.620 120.300 0.176 0.000 2.396 125 Y HA 0.601 5.151 4.550 0.000 0.000 0.332 125 Y C -0.714 175.308 175.900 0.203 0.000 1.034 125 Y CA -1.838 56.361 58.100 0.165 0.000 1.057 125 Y CB 2.320 40.867 38.460 0.145 0.000 1.220 125 Y HN 0.059 nan 8.280 nan 0.000 0.440 126 S N 4.970 120.623 115.700 -0.079 0.000 2.494 126 S HA 0.225 4.695 4.470 0.000 0.000 0.312 126 S C -0.746 173.711 174.600 -0.238 0.000 1.121 126 S CA -0.373 57.783 58.200 -0.073 0.000 1.068 126 S CB -0.915 62.250 63.200 -0.059 0.000 1.141 126 S HN 0.635 nan 8.310 nan 0.000 0.527 127 N N 3.057 121.722 118.700 -0.058 0.000 2.663 127 N HA 0.116 4.856 4.740 0.000 0.000 0.250 127 N C 1.264 176.720 175.510 -0.090 0.000 1.129 127 N CA -0.135 52.875 53.050 -0.066 0.000 0.995 127 N CB 1.064 39.676 38.487 0.208 0.000 1.324 127 N HN 0.625 nan 8.380 nan 0.000 0.512 128 S N 1.375 116.987 115.700 -0.147 0.000 2.402 128 S HA -0.301 4.169 4.470 0.000 0.000 0.233 128 S C 1.516 176.014 174.600 -0.170 0.000 1.030 128 S CA 1.120 59.244 58.200 -0.126 0.000 1.003 128 S CB -0.304 62.826 63.200 -0.116 0.000 0.813 128 S HN 0.717 nan 8.310 nan 0.000 0.477 129 E N 0.569 120.585 120.200 -0.306 0.000 2.273 129 E HA -0.213 4.137 4.350 0.000 0.000 0.198 129 E C 0.193 176.482 176.600 -0.517 0.000 1.002 129 E CA 1.110 57.231 56.400 -0.465 0.000 0.828 129 E CB -0.524 28.769 29.700 -0.679 0.000 0.747 129 E HN 0.806 nan 8.360 nan 0.000 0.491 130 Y N 0.951 121.253 120.300 0.003 0.000 2.736 130 Y HA 0.301 4.851 4.550 0.000 0.000 0.293 130 Y C -0.096 175.805 175.900 0.002 0.000 1.062 130 Y CA -1.467 56.642 58.100 0.015 0.000 1.247 130 Y CB -0.299 38.186 38.460 0.041 0.000 1.200 130 Y HN -0.110 nan 8.280 nan 0.000 0.552 131 N N 2.035 120.763 118.700 0.048 0.000 2.686 131 N HA -0.226 4.514 4.740 0.000 0.000 0.261 131 N C -0.986 174.521 175.510 -0.004 0.000 1.001 131 N CA 0.992 54.049 53.050 0.011 0.000 0.764 131 N CB -0.444 38.053 38.487 0.017 0.000 0.898 131 N HN 0.459 nan 8.380 nan 0.000 0.544 132 D N 0.477 120.865 120.400 -0.021 0.000 2.304 132 D HA 0.335 4.975 4.640 0.000 0.000 0.250 132 D C -1.868 174.310 176.300 -0.204 0.000 1.107 132 D CA -1.211 52.724 54.000 -0.109 0.000 0.885 132 D CB 0.839 41.642 40.800 0.004 0.000 1.192 132 D HN 0.133 nan 8.370 nan 0.000 0.436 133 P HA 0.062 nan 4.420 nan 0.000 0.271 133 P C -1.772 175.445 177.300 -0.137 0.000 1.244 133 P CA -0.759 62.195 63.100 -0.243 0.000 0.793 133 P CB 0.250 31.773 31.700 -0.294 0.000 0.984 134 P HA -0.094 nan 4.420 nan 0.000 0.216 134 P C 0.325 177.649 177.300 0.039 0.000 1.153 134 P CA 1.690 64.783 63.100 -0.011 0.000 0.844 134 P CB -0.224 31.475 31.700 -0.001 0.000 0.787 135 T N -2.596 112.003 114.554 0.076 0.000 2.922 135 T HA 0.330 4.680 4.350 0.000 0.000 0.281 135 T C -0.441 174.419 174.700 0.266 0.000 1.005 135 T CA -0.851 61.333 62.100 0.139 0.000 0.982 135 T CB 0.056 68.993 68.868 0.116 0.000 1.158 135 T HN -0.226 nan 8.240 nan 0.000 0.566 136 D N 2.322 122.881 120.400 0.265 0.000 2.502 136 D HA 0.168 4.808 4.640 0.000 0.000 0.249 136 D C 0.602 177.184 176.300 0.469 0.000 1.188 136 D CA 0.509 54.722 54.000 0.354 0.000 0.890 136 D CB 0.000 40.945 40.800 0.241 0.000 1.140 136 D HN 0.668 nan 8.370 nan 0.000 0.505 137 H N -0.463 118.789 119.070 0.303 0.000 2.754 137 H HA 0.755 5.311 4.556 0.000 0.000 0.352 137 H C -0.930 174.480 175.328 0.137 0.000 1.213 137 H CA -1.352 54.834 56.048 0.231 0.000 1.244 137 H CB 0.471 30.306 29.762 0.121 0.000 1.843 137 H HN 0.106 nan 8.280 nan 0.000 0.587 138 V N 0.206 120.159 119.914 0.064 0.000 2.525 138 V HA 0.610 4.730 4.120 0.000 0.000 0.299 138 V C 0.164 176.191 176.094 -0.111 0.000 1.034 138 V CA -0.223 61.911 62.300 -0.276 0.000 0.863 138 V CB 1.340 32.942 31.823 -0.368 0.000 0.999 138 V HN 1.143 nan 8.190 nan 0.000 0.423 139 G N 4.581 113.286 108.800 -0.157 0.000 2.659 139 G HA2 0.701 4.661 3.960 0.000 0.000 0.296 139 G HA3 0.701 4.661 3.960 0.000 0.000 0.296 139 G C -1.446 173.428 174.900 -0.043 0.000 1.369 139 G CA -0.634 44.455 45.100 -0.020 0.000 0.937 139 G HN 0.385 nan 8.290 nan 0.000 0.485 140 I N 1.584 122.163 120.570 0.015 0.000 2.353 140 I HA 0.349 4.519 4.170 0.000 0.000 0.293 140 I C -0.769 175.393 176.117 0.076 0.000 0.992 140 I CA -0.722 60.612 61.300 0.056 0.000 1.268 140 I CB 1.517 39.560 38.000 0.071 0.000 1.387 140 I HN 0.318 nan 8.210 nan 0.000 0.478 141 D N 5.758 126.232 120.400 0.124 0.000 2.375 141 D HA 0.390 5.030 4.640 0.000 0.000 0.247 141 D C -0.623 175.673 176.300 -0.007 0.000 1.061 141 D CA -0.244 53.828 54.000 0.119 0.000 0.834 141 D CB 3.101 44.084 40.800 0.306 0.000 1.247 141 D HN 0.061 nan 8.370 nan 0.000 0.489 142 V N 3.127 122.953 119.914 -0.146 0.000 2.305 142 V HA 0.216 4.336 4.120 0.000 0.000 0.275 142 V C 0.724 176.574 176.094 -0.406 0.000 1.020 142 V CA -0.560 61.591 62.300 -0.248 0.000 0.811 142 V CB 0.272 32.033 31.823 -0.104 0.000 1.031 142 V HN 0.728 nan 8.190 nan 0.000 0.439 143 N N 1.743 119.964 118.700 -0.798 0.000 2.900 143 N HA -0.191 4.550 4.740 0.000 0.000 0.240 143 N C 0.177 175.373 175.510 -0.524 0.000 0.953 143 N CA 1.182 53.820 53.050 -0.687 0.000 0.950 143 N CB -0.302 37.990 38.487 -0.325 0.000 1.102 143 N HN 0.716 nan 8.380 nan 0.000 0.593 144 S N -1.178 114.237 115.700 -0.475 0.000 2.552 144 S HA 0.374 4.844 4.470 0.000 0.000 0.272 144 S C 0.617 175.251 174.600 0.056 0.000 1.150 144 S CA -0.308 57.828 58.200 -0.106 0.000 0.849 144 S CB 1.475 64.631 63.200 -0.074 0.000 1.113 144 S HN 0.382 nan 8.310 nan 0.000 0.458 145 V N -0.011 119.927 119.914 0.039 0.000 3.444 145 V HA 0.253 4.373 4.120 0.000 0.000 0.271 145 V C 0.664 176.786 176.094 0.047 0.000 1.188 145 V CA 1.129 63.428 62.300 -0.002 0.000 1.168 145 V CB -0.680 30.962 31.823 -0.302 0.000 0.810 145 V HN 0.768 nan 8.190 nan 0.000 0.500 146 D N 2.187 122.621 120.400 0.055 0.000 2.483 146 D HA 0.192 4.832 4.640 0.000 0.000 0.220 146 D C 0.114 176.449 176.300 0.059 0.000 1.173 146 D CA 0.209 54.261 54.000 0.087 0.000 0.964 146 D CB 0.622 41.470 40.800 0.080 0.000 1.046 146 D HN 0.463 nan 8.370 nan 0.000 0.517 147 S N 1.563 117.313 115.700 0.083 0.000 2.599 147 S HA -0.055 4.415 4.470 0.000 0.000 0.303 147 S C 1.927 176.552 174.600 0.042 0.000 1.267 147 S CA -0.603 57.641 58.200 0.073 0.000 1.055 147 S CB 1.426 64.692 63.200 0.110 0.000 0.790 147 S HN 0.335 nan 8.310 nan 0.000 0.500 148 V N 2.598 122.529 119.914 0.030 0.000 2.759 148 V HA 0.003 4.123 4.120 0.000 0.000 0.256 148 V C 0.953 177.060 176.094 0.021 0.000 1.080 148 V CA 1.493 63.803 62.300 0.017 0.000 1.101 148 V CB -0.962 30.868 31.823 0.013 0.000 0.698 148 V HN 0.865 nan 8.190 nan 0.000 0.477 149 K N 0.123 120.541 120.400 0.031 0.000 2.584 149 K HA 0.296 4.616 4.320 0.000 0.000 0.260 149 K C -0.430 176.195 176.600 0.041 0.000 0.949 149 K CA 0.051 56.356 56.287 0.029 0.000 0.888 149 K CB 1.645 34.159 32.500 0.024 0.000 1.330 149 K HN 0.191 nan 8.250 nan 0.000 0.432 150 T N -0.862 113.719 114.554 0.044 0.000 2.864 150 T HA 0.786 5.136 4.350 0.000 0.000 0.276 150 T C -0.507 174.232 174.700 0.064 0.000 1.006 150 T CA -0.561 61.583 62.100 0.073 0.000 0.970 150 T CB 1.670 70.586 68.868 0.080 0.000 1.420 150 T HN 0.605 nan 8.240 nan 0.000 0.601 151 V N 0.963 120.937 119.914 0.099 0.000 2.881 151 V HA 0.441 4.561 4.120 0.000 0.000 0.275 151 V C -3.061 173.135 176.094 0.168 0.000 1.518 151 V CA -1.533 60.827 62.300 0.101 0.000 0.936 151 V CB 1.994 33.859 31.823 0.069 0.000 1.165 151 V HN 0.889 nan 8.190 nan 0.000 0.447 152 P HA 0.254 nan 4.420 nan 0.000 0.269 152 P C -1.212 176.294 177.300 0.343 0.000 1.205 152 P CA 0.642 63.877 63.100 0.226 0.000 0.780 152 P CB 0.299 32.091 31.700 0.154 0.000 0.858 153 W N 1.399 122.767 121.300 0.112 0.000 2.822 153 W HA 0.464 5.124 4.660 0.000 0.000 0.438 153 W C -2.082 174.508 176.519 0.117 0.000 1.022 153 W CA -0.026 57.390 57.345 0.119 0.000 1.242 153 W CB 0.825 30.370 29.460 0.142 0.000 1.445 153 W HN 0.102 nan 8.180 nan 0.000 0.621 154 N N 1.563 119.780 118.700 -0.805 0.000 2.537 154 N HA 0.226 4.966 4.740 0.000 0.000 0.281 154 N C -1.991 172.760 175.510 -1.266 0.000 1.097 154 N CA -0.354 52.255 53.050 -0.735 0.000 0.964 154 N CB 2.272 40.521 38.487 -0.398 0.000 1.588 154 N HN 0.280 nan 8.380 nan 0.000 0.511 155 S N 2.303 117.555 115.700 -0.747 0.000 2.404 155 S HA 0.438 4.908 4.470 0.000 0.000 0.309 155 S C -0.461 173.974 174.600 -0.276 0.000 1.076 155 S CA -0.432 57.440 58.200 -0.547 0.000 1.095 155 S CB -0.074 63.027 63.200 -0.166 0.000 0.972 155 S HN 0.226 nan 8.310 nan 0.000 0.484 156 V N 5.250 125.019 119.914 -0.243 0.000 2.347 156 V HA 0.373 4.493 4.120 0.000 0.000 0.280 156 V C 0.686 176.733 176.094 -0.078 0.000 1.021 156 V CA -0.819 61.399 62.300 -0.136 0.000 0.847 156 V CB 1.231 32.977 31.823 -0.128 0.000 0.990 156 V HN 0.898 nan 8.190 nan 0.000 0.444 157 S N 4.394 120.062 115.700 -0.053 0.000 2.544 157 S HA 0.352 4.822 4.470 0.000 0.000 0.290 157 S C 1.487 176.070 174.600 -0.030 0.000 1.276 157 S CA 0.928 59.108 58.200 -0.033 0.000 1.075 157 S CB -0.112 63.075 63.200 -0.022 0.000 0.849 157 S HN 1.942 nan 8.310 nan 0.000 0.494 158 G N 3.131 111.916 108.800 -0.025 0.000 2.234 158 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 158 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 158 G C 0.296 175.177 174.900 -0.031 0.000 0.987 158 G CA 0.187 45.273 45.100 -0.022 0.000 0.625 158 G HN 1.581 nan 8.290 nan 0.000 0.532 159 A N 0.340 123.135 122.820 -0.042 0.000 2.409 159 A HA 0.656 4.976 4.320 0.000 0.000 0.267 159 A C 0.515 178.051 177.584 -0.080 0.000 1.127 159 A CA 0.197 52.202 52.037 -0.054 0.000 0.795 159 A CB 0.977 19.939 19.000 -0.062 0.000 1.061 159 A HN 1.099 nan 8.150 nan 0.000 0.502 160 V N 4.160 124.023 119.914 -0.084 0.000 2.432 160 V HA 0.230 4.350 4.120 0.000 0.000 0.271 160 V C 0.166 176.154 176.094 -0.178 0.000 1.046 160 V CA -0.199 62.022 62.300 -0.132 0.000 0.945 160 V CB 1.075 32.849 31.823 -0.081 0.000 0.992 160 V HN 0.592 nan 8.190 nan 0.000 0.471 161 V N 6.168 125.863 119.914 -0.366 0.000 2.435 161 V HA 0.403 4.523 4.120 0.000 0.000 0.290 161 V C 0.165 176.053 176.094 -0.343 0.000 1.030 161 V CA -0.909 61.179 62.300 -0.353 0.000 0.881 161 V CB 1.685 33.225 31.823 -0.471 0.000 0.983 161 V HN 0.803 nan 8.190 nan 0.000 0.445 162 K N 3.394 123.711 120.400 -0.138 0.000 2.159 162 K HA 0.802 5.122 4.320 0.000 0.000 0.266 162 K C -1.213 175.331 176.600 -0.093 0.000 0.975 162 K CA -0.530 55.696 56.287 -0.101 0.000 0.865 162 K CB 2.076 34.546 32.500 -0.051 0.000 1.087 162 K HN 0.465 nan 8.250 nan 0.000 0.446 163 V N 1.228 121.013 119.914 -0.215 0.000 2.925 163 V HA 0.490 4.610 4.120 0.000 0.000 0.311 163 V C -0.765 175.101 176.094 -0.381 0.000 1.104 163 V CA -0.895 61.228 62.300 -0.295 0.000 0.954 163 V CB 2.347 33.894 31.823 -0.460 0.000 1.022 163 V HN 0.860 nan 8.190 nan 0.000 0.427 164 T N 1.872 116.300 114.554 -0.211 0.000 2.952 164 T HA 0.697 5.047 4.350 0.000 0.000 0.305 164 T C -0.973 173.701 174.700 -0.043 0.000 1.064 164 T CA -0.575 61.449 62.100 -0.126 0.000 1.008 164 T CB 1.899 70.731 68.868 -0.060 0.000 1.078 164 T HN 0.459 nan 8.240 nan 0.000 0.459 165 V N 3.437 123.368 119.914 0.028 0.000 2.656 165 V HA 0.607 4.727 4.120 0.000 0.000 0.307 165 V C -0.674 175.486 176.094 0.110 0.000 1.051 165 V CA -0.880 61.486 62.300 0.110 0.000 0.893 165 V CB 1.950 33.915 31.823 0.237 0.000 0.999 165 V HN 0.843 nan 8.190 nan 0.000 0.426 166 I N 4.203 124.794 120.570 0.034 0.000 2.411 166 I HA 0.367 4.537 4.170 0.000 0.000 0.284 166 I C -1.451 174.585 176.117 -0.134 0.000 1.012 166 I CA -0.597 60.675 61.300 -0.048 0.000 1.119 166 I CB 1.547 39.516 38.000 -0.052 0.000 1.261 166 I HN 0.624 nan 8.210 nan 0.000 0.448 167 Y N 5.614 125.620 120.300 -0.490 0.000 2.417 167 Y HA 0.311 4.861 4.550 0.000 0.000 0.336 167 Y C -0.313 175.403 175.900 -0.307 0.000 0.961 167 Y CA -0.707 57.058 58.100 -0.558 0.000 1.215 167 Y CB 0.924 38.622 38.460 -1.269 0.000 1.120 167 Y HN 0.491 nan 8.280 nan 0.000 0.499 168 D N 3.206 123.254 120.400 -0.586 0.000 2.428 168 D HA 0.111 4.751 4.640 0.000 0.000 0.221 168 D C 1.071 177.087 176.300 -0.474 0.000 1.123 168 D CA 0.272 54.041 54.000 -0.386 0.000 0.869 168 D CB 1.044 41.688 40.800 -0.260 0.000 1.032 168 D HN 0.612 nan 8.370 nan 0.000 0.506 169 S N 2.041 117.594 115.700 -0.244 0.000 2.392 169 S HA -0.311 4.159 4.470 0.000 0.000 0.232 169 S C 1.979 176.517 174.600 -0.102 0.000 1.041 169 S CA 1.622 59.767 58.200 -0.091 0.000 1.026 169 S CB -0.626 62.621 63.200 0.079 0.000 0.845 169 S HN 0.485 nan 8.310 nan 0.000 0.465 170 S N 2.276 117.915 115.700 -0.102 0.000 2.356 170 S HA -0.150 4.320 4.470 0.000 0.000 0.223 170 S C 2.163 176.703 174.600 -0.099 0.000 1.032 170 S CA 1.656 59.810 58.200 -0.076 0.000 1.005 170 S CB -1.715 61.447 63.200 -0.062 0.000 0.867 170 S HN 0.880 nan 8.310 nan 0.000 0.449 171 T N -1.479 112.987 114.554 -0.146 0.000 3.067 171 T HA 0.269 4.619 4.350 0.000 0.000 0.257 171 T C 0.455 175.054 174.700 -0.169 0.000 1.105 171 T CA 0.285 62.303 62.100 -0.137 0.000 1.104 171 T CB -0.715 68.073 68.868 -0.134 0.000 0.925 171 T HN 0.493 nan 8.240 nan 0.000 0.498 172 K N 1.069 121.298 120.400 -0.285 0.000 3.239 172 K HA -0.107 4.213 4.320 0.000 0.000 0.270 172 K C -0.842 175.585 176.600 -0.288 0.000 1.049 172 K CA 0.477 56.574 56.287 -0.316 0.000 0.769 172 K CB -2.227 30.231 32.500 -0.071 0.000 1.305 172 K HN 0.403 nan 8.250 nan 0.000 0.469 173 T N 1.357 115.647 114.554 -0.439 0.000 2.833 173 T HA 0.364 4.714 4.350 0.000 0.000 0.297 173 T C -0.775 173.797 174.700 -0.214 0.000 1.015 173 T CA -0.679 61.282 62.100 -0.231 0.000 0.963 173 T CB 0.863 69.635 68.868 -0.160 0.000 0.955 173 T HN 0.223 nan 8.240 nan 0.000 0.449 174 L N 4.411 125.653 121.223 0.030 0.000 2.283 174 L HA 0.508 4.848 4.340 0.000 0.000 0.287 174 L C -0.137 176.779 176.870 0.076 0.000 1.073 174 L CA 0.366 55.307 54.840 0.170 0.000 0.822 174 L CB 0.483 42.725 42.059 0.304 0.000 1.186 174 L HN 0.454 nan 8.230 nan 0.000 0.436 175 S N 4.119 119.840 115.700 0.035 0.000 2.474 175 S HA 0.638 5.109 4.470 0.000 0.000 0.321 175 S C -0.574 174.052 174.600 0.043 0.000 1.080 175 S CA -0.567 57.647 58.200 0.022 0.000 1.106 175 S CB 1.295 64.487 63.200 -0.013 0.000 0.984 175 S HN 0.386 nan 8.310 nan 0.000 0.464 176 V N 2.580 122.521 119.914 0.045 0.000 2.513 176 V HA 0.862 4.982 4.120 0.000 0.000 0.299 176 V C -0.068 176.038 176.094 0.021 0.000 1.035 176 V CA -0.741 61.584 62.300 0.042 0.000 0.889 176 V CB 1.530 33.384 31.823 0.052 0.000 0.988 176 V HN 0.915 nan 8.190 nan 0.000 0.440 177 A N 4.461 127.291 122.820 0.017 0.000 2.411 177 A HA 0.787 5.107 4.320 0.000 0.000 0.285 177 A C -0.848 176.757 177.584 0.035 0.000 1.129 177 A CA -0.448 51.603 52.037 0.023 0.000 0.736 177 A CB 1.240 20.249 19.000 0.015 0.000 1.186 177 A HN 0.629 nan 8.150 nan 0.000 0.445 178 V N 1.522 121.480 119.914 0.074 0.000 2.644 178 V HA 0.640 4.760 4.120 0.000 0.000 0.295 178 V C 0.326 176.508 176.094 0.148 0.000 1.053 178 V CA -0.311 62.069 62.300 0.134 0.000 0.987 178 V CB 1.743 33.684 31.823 0.197 0.000 1.006 178 V HN 0.821 nan 8.190 nan 0.000 0.472 179 T N 3.659 118.294 114.554 0.135 0.000 2.892 179 T HA 0.371 4.721 4.350 0.000 0.000 0.311 179 T C -0.068 174.704 174.700 0.120 0.000 1.033 179 T CA -0.511 61.652 62.100 0.106 0.000 0.991 179 T CB 0.570 69.464 68.868 0.043 0.000 0.981 179 T HN 0.702 nan 8.240 nan 0.000 0.457 180 N N 1.514 120.305 118.700 0.151 0.000 2.290 180 N HA 0.165 4.905 4.740 0.000 0.000 0.269 180 N C 1.277 176.806 175.510 0.032 0.000 1.295 180 N CA -0.500 52.614 53.050 0.107 0.000 0.932 180 N CB 0.398 38.936 38.487 0.085 0.000 1.128 180 N HN 0.535 nan 8.380 nan 0.000 0.532 181 D N -0.379 120.019 120.400 -0.002 0.000 2.077 181 D HA -0.126 4.514 4.640 0.000 0.000 0.196 181 D C 0.960 177.258 176.300 -0.004 0.000 0.986 181 D CA 1.271 55.262 54.000 -0.015 0.000 0.829 181 D CB -0.323 40.459 40.800 -0.030 0.000 0.983 181 D HN 0.694 nan 8.370 nan 0.000 0.453 182 N N -1.141 117.557 118.700 -0.004 0.000 2.651 182 N HA -0.107 4.633 4.740 0.000 0.000 0.193 182 N C 1.300 176.817 175.510 0.012 0.000 1.149 182 N CA 0.766 53.817 53.050 0.002 0.000 0.933 182 N CB -0.061 38.426 38.487 0.001 0.000 0.974 182 N HN 0.327 nan 8.380 nan 0.000 0.448 183 G N 0.182 108.993 108.800 0.018 0.000 2.225 183 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 183 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 183 G C -0.491 174.430 174.900 0.035 0.000 0.988 183 G CA 0.244 45.358 45.100 0.022 0.000 0.625 183 G HN 0.501 nan 8.290 nan 0.000 0.527 184 D N 1.009 121.436 120.400 0.044 0.000 2.389 184 D HA 0.518 5.158 4.640 0.000 0.000 0.247 184 D C 1.173 177.527 176.300 0.090 0.000 1.128 184 D CA 0.436 54.473 54.000 0.061 0.000 0.884 184 D CB 0.834 41.671 40.800 0.062 0.000 1.194 184 D HN 0.772 nan 8.370 nan 0.000 0.441 185 I N -1.512 119.111 120.570 0.088 0.000 2.822 185 I HA 0.692 4.862 4.170 0.000 0.000 0.312 185 I C -0.395 175.799 176.117 0.128 0.000 1.011 185 I CA -0.562 60.802 61.300 0.105 0.000 1.105 185 I CB 2.172 40.213 38.000 0.069 0.000 1.291 185 I HN 0.078 nan 8.210 nan 0.000 0.474 186 T N 1.545 116.183 114.554 0.140 0.000 2.903 186 T HA 0.687 5.037 4.350 0.000 0.000 0.299 186 T C -0.514 174.232 174.700 0.076 0.000 1.093 186 T CA -0.605 61.576 62.100 0.135 0.000 1.002 186 T CB 1.905 70.901 68.868 0.212 0.000 1.127 186 T HN 0.963 nan 8.240 nan 0.000 0.488 187 T N -0.496 114.091 114.554 0.055 0.000 2.883 187 T HA 0.841 5.191 4.350 0.000 0.000 0.301 187 T C -1.068 173.644 174.700 0.020 0.000 1.158 187 T CA -0.865 61.253 62.100 0.030 0.000 1.007 187 T CB 1.731 70.616 68.868 0.028 0.000 1.186 187 T HN 0.842 nan 8.240 nan 0.000 0.499 188 I N 0.321 120.897 120.570 0.010 0.000 2.785 188 I HA 0.688 4.858 4.170 0.000 0.000 0.293 188 I C -2.115 174.011 176.117 0.015 0.000 1.446 188 I CA -0.833 60.472 61.300 0.008 0.000 1.028 188 I CB 1.581 39.575 38.000 -0.010 0.000 1.349 188 I HN 1.286 nan 8.210 nan 0.000 0.438 189 A N 5.208 128.039 122.820 0.018 0.000 2.547 189 A HA 0.788 5.108 4.320 0.000 0.000 0.297 189 A C -1.675 175.923 177.584 0.024 0.000 1.056 189 A CA -0.426 51.624 52.037 0.022 0.000 0.688 189 A CB 2.066 21.071 19.000 0.007 0.000 1.282 189 A HN 0.649 nan 8.150 nan 0.000 0.400 190 Q N 0.881 120.703 119.800 0.036 0.000 2.315 190 Q HA 0.552 4.892 4.340 0.000 0.000 0.273 190 Q C -1.714 174.311 176.000 0.041 0.000 1.053 190 Q CA -0.484 55.340 55.803 0.035 0.000 0.817 190 Q CB 2.126 30.891 28.738 0.045 0.000 1.326 190 Q HN 0.831 nan 8.270 nan 0.000 0.423 191 V N 3.988 123.915 119.914 0.022 0.000 2.381 191 V HA 0.313 4.433 4.120 0.000 0.000 0.257 191 V C -0.333 175.790 176.094 0.048 0.000 1.057 191 V CA -0.339 61.971 62.300 0.016 0.000 1.013 191 V CB 0.322 32.141 31.823 -0.006 0.000 1.069 191 V HN 0.574 nan 8.190 nan 0.000 0.484 192 V N 3.951 123.928 119.914 0.106 0.000 2.409 192 V HA 0.337 4.457 4.120 0.000 0.000 0.291 192 V C -0.164 176.039 176.094 0.181 0.000 1.020 192 V CA -0.648 61.734 62.300 0.137 0.000 0.848 192 V CB 1.973 33.903 31.823 0.178 0.000 0.990 192 V HN 0.836 nan 8.190 nan 0.000 0.430 193 D N 4.019 124.480 120.400 0.101 0.000 2.365 193 D HA 0.296 4.936 4.640 0.000 0.000 0.237 193 D C 0.946 177.294 176.300 0.080 0.000 1.190 193 D CA -0.056 53.996 54.000 0.087 0.000 0.867 193 D CB 1.103 41.906 40.800 0.005 0.000 1.050 193 D HN 0.430 nan 8.370 nan 0.000 0.491 194 L N 3.436 124.749 121.223 0.151 0.000 2.156 194 L HA -0.046 4.294 4.340 0.000 0.000 0.208 194 L C 2.285 179.161 176.870 0.010 0.000 1.095 194 L CA 0.594 55.500 54.840 0.111 0.000 0.770 194 L CB -0.274 41.855 42.059 0.116 0.000 0.914 194 L HN 0.420 nan 8.230 nan 0.000 0.439 195 K N 0.553 120.825 120.400 -0.213 0.000 2.442 195 K HA -0.157 4.163 4.320 0.000 0.000 0.199 195 K C 1.654 177.857 176.600 -0.660 0.000 1.044 195 K CA 1.095 56.869 56.287 -0.856 0.000 0.941 195 K CB 0.149 32.249 32.500 -0.667 0.000 0.759 195 K HN 0.335 nan 8.250 nan 0.000 0.472 196 A N 0.267 122.938 122.820 -0.248 0.000 1.993 196 A HA 0.095 4.415 4.320 0.000 0.000 0.202 196 A C 1.484 179.065 177.584 -0.006 0.000 1.461 196 A CA -0.077 51.878 52.037 -0.136 0.000 0.824 196 A CB 0.101 19.042 19.000 -0.099 0.000 1.024 196 A HN 0.043 nan 8.150 nan 0.000 0.507 197 K N -0.173 120.245 120.400 0.029 0.000 2.365 197 K HA 0.213 4.533 4.320 0.000 0.000 0.199 197 K C -0.110 176.612 176.600 0.204 0.000 1.045 197 K CA 0.568 56.901 56.287 0.078 0.000 0.962 197 K CB -0.292 32.233 32.500 0.043 0.000 0.759 197 K HN 0.443 nan 8.250 nan 0.000 0.469 198 L N 0.814 122.181 121.223 0.241 0.000 2.376 198 L HA 0.363 4.703 4.340 0.000 0.000 0.258 198 L C -2.467 174.695 176.870 0.486 0.000 1.013 198 L CA -2.276 52.736 54.840 0.286 0.000 0.822 198 L CB 2.770 44.933 42.059 0.173 0.000 1.388 198 L HN -0.171 nan 8.230 nan 0.000 0.413 199 P HA 0.173 nan 4.420 nan 0.000 0.277 199 P C -0.153 176.980 177.300 -0.279 0.000 1.271 199 P CA -0.343 62.888 63.100 0.218 0.000 0.795 199 P CB 0.965 32.681 31.700 0.027 0.000 1.101 200 E N 0.454 120.027 120.200 -1.044 0.000 2.026 200 E HA -0.195 4.155 4.350 0.000 0.000 0.206 200 E C 0.395 176.587 176.600 -0.680 0.000 1.028 200 E CA 1.484 56.968 56.400 -1.526 0.000 0.845 200 E CB -0.261 28.823 29.700 -1.028 0.000 0.772 200 E HN 0.417 nan 8.360 nan 0.000 0.462 201 R N 1.154 121.420 120.500 -0.390 0.000 2.202 201 R HA 0.201 4.541 4.340 0.000 0.000 0.334 201 R C -0.101 176.102 176.300 -0.162 0.000 1.036 201 R CA -0.413 55.561 56.100 -0.210 0.000 0.878 201 R CB 1.131 31.335 30.300 -0.159 0.000 1.067 201 R HN 0.047 nan 8.270 nan 0.000 0.457 202 V N -0.718 119.126 119.914 -0.117 0.000 3.240 202 V HA 0.646 4.766 4.120 0.000 0.000 0.306 202 V C -0.429 175.589 176.094 -0.126 0.000 1.227 202 V CA -1.080 61.123 62.300 -0.161 0.000 1.047 202 V CB 2.043 33.719 31.823 -0.246 0.000 1.203 202 V HN 0.582 nan 8.190 nan 0.000 0.471 203 K N 0.392 120.648 120.400 -0.240 0.000 2.535 203 K HA 0.575 4.895 4.320 0.000 0.000 0.250 203 K C -2.061 174.319 176.600 -0.367 0.000 0.948 203 K CA -0.265 55.924 56.287 -0.164 0.000 0.796 203 K CB 2.073 34.468 32.500 -0.175 0.000 1.216 203 K HN 0.562 nan 8.250 nan 0.000 0.432 204 F N 0.900 120.670 119.950 -0.299 0.000 2.394 204 F HA 0.596 5.123 4.527 0.000 0.000 0.340 204 F C 1.064 176.629 175.800 -0.392 0.000 1.105 204 F CA -0.108 57.635 58.000 -0.429 0.000 1.124 204 F CB 1.808 40.693 39.000 -0.190 0.000 1.145 204 F HN 0.589 nan 8.300 nan 0.000 0.505 205 G N 1.765 110.050 108.800 -0.859 0.000 2.660 205 G HA2 0.626 4.586 3.960 0.000 0.000 0.290 205 G HA3 0.626 4.586 3.960 0.000 0.000 0.290 205 G C -2.176 172.320 174.900 -0.673 0.000 1.432 205 G CA -0.690 44.030 45.100 -0.633 0.000 0.807 205 G HN 0.255 nan 8.290 nan 0.000 0.485 206 F N 0.277 120.077 119.950 -0.251 0.000 2.458 206 F HA 0.817 5.344 4.527 0.000 0.000 0.330 206 F C 0.669 176.446 175.800 -0.038 0.000 1.082 206 F CA -0.504 57.393 58.000 -0.172 0.000 0.995 206 F CB 2.610 41.395 39.000 -0.358 0.000 1.170 206 F HN 0.482 nan 8.300 nan 0.000 0.478 207 S N 1.396 117.116 115.700 0.033 0.000 2.537 207 S HA 0.918 5.388 4.470 0.000 0.000 0.270 207 S C -1.382 173.133 174.600 -0.141 0.000 1.142 207 S CA -0.228 57.904 58.200 -0.114 0.000 0.870 207 S CB 1.359 64.349 63.200 -0.350 0.000 1.112 207 S HN 1.058 nan 8.310 nan 0.000 0.466 208 A N 1.781 124.494 122.820 -0.178 0.000 2.588 208 A HA 1.001 5.321 4.320 0.000 0.000 0.290 208 A C -0.764 176.640 177.584 -0.300 0.000 1.136 208 A CA -0.184 51.710 52.037 -0.239 0.000 0.681 208 A CB 1.199 20.001 19.000 -0.329 0.000 1.282 208 A HN 2.032 nan 8.150 nan 0.000 0.421 209 S N -1.589 113.898 115.700 -0.355 0.000 2.611 209 S HA 0.778 5.248 4.470 0.000 0.000 0.270 209 S C -0.451 174.030 174.600 -0.198 0.000 1.131 209 S CA -0.164 57.884 58.200 -0.253 0.000 0.826 209 S CB 0.736 63.843 63.200 -0.155 0.000 1.095 209 S HN 2.401 nan 8.310 nan 0.000 0.461 210 G N 0.226 108.946 108.800 -0.132 0.000 2.660 210 G HA2 0.696 4.656 3.960 0.000 0.000 0.294 210 G HA3 0.696 4.656 3.960 0.000 0.000 0.294 210 G C -0.110 174.760 174.900 -0.048 0.000 1.369 210 G CA -0.128 44.925 45.100 -0.079 0.000 0.912 210 G HN 1.320 nan 8.290 nan 0.000 0.479 211 S N 0.279 115.952 115.700 -0.046 0.000 2.354 211 S HA 0.395 4.865 4.470 0.000 0.000 0.209 211 S C 1.611 176.226 174.600 0.025 0.000 1.248 211 S CA -0.187 58.013 58.200 -0.000 0.000 1.211 211 S CB -0.279 62.931 63.200 0.017 0.000 0.896 211 S HN 0.521 nan 8.310 nan 0.000 0.447 212 L N 0.293 121.545 121.223 0.049 0.000 2.121 212 L HA 0.329 4.669 4.340 0.000 0.000 0.200 212 L C 2.316 179.277 176.870 0.153 0.000 1.132 212 L CA 1.196 56.085 54.840 0.083 0.000 0.782 212 L CB -0.939 41.155 42.059 0.059 0.000 0.940 212 L HN 0.778 nan 8.230 nan 0.000 0.458 213 G N -0.736 108.117 108.800 0.089 0.000 3.026 213 G HA2 0.114 4.074 3.960 0.000 0.000 0.208 213 G HA3 0.114 4.074 3.960 0.000 0.000 0.208 213 G C 0.486 175.488 174.900 0.169 0.000 1.169 213 G CA 0.382 45.518 45.100 0.060 0.000 0.788 213 G HN 0.461 nan 8.290 nan 0.000 0.533 214 G N 0.335 109.203 108.800 0.114 0.000 2.588 214 G HA2 0.634 4.594 3.960 0.000 0.000 0.312 214 G HA3 0.634 4.594 3.960 0.000 0.000 0.312 214 G C -0.554 174.352 174.900 0.011 0.000 1.257 214 G CA -0.762 44.332 45.100 -0.010 0.000 0.994 214 G HN 0.258 nan 8.290 nan 0.000 0.498 215 R N 1.457 121.974 120.500 0.028 0.000 2.584 215 R HA 0.530 4.870 4.340 0.000 0.000 0.276 215 R C -0.822 175.460 176.300 -0.029 0.000 1.046 215 R CA -0.838 55.210 56.100 -0.086 0.000 0.906 215 R CB 2.408 32.480 30.300 -0.380 0.000 1.215 215 R HN 0.774 nan 8.270 nan 0.000 0.449 216 Q N 1.783 121.631 119.800 0.080 0.000 2.534 216 Q HA 0.498 4.838 4.340 0.000 0.000 0.290 216 Q C -0.941 175.122 176.000 0.105 0.000 0.991 216 Q CA -1.033 54.800 55.803 0.050 0.000 0.783 216 Q CB 1.495 30.226 28.738 -0.011 0.000 1.470 216 Q HN 0.449 nan 8.270 nan 0.000 0.406 217 I N 1.985 122.544 120.570 -0.019 0.000 2.533 217 I HA 0.124 4.294 4.170 0.000 0.000 0.284 217 I C -0.696 175.363 176.117 -0.096 0.000 1.109 217 I CA -0.122 61.185 61.300 0.011 0.000 1.412 217 I CB 0.004 37.996 38.000 -0.013 0.000 1.396 217 I HN 0.540 nan 8.210 nan 0.000 0.543 218 H N 6.554 125.632 119.070 0.012 0.000 2.791 218 H HA 0.500 5.056 4.556 0.000 0.000 0.272 218 H C -0.622 174.714 175.328 0.013 0.000 1.188 218 H CA -0.369 55.697 56.048 0.029 0.000 1.436 218 H CB 0.616 30.379 29.762 0.001 0.000 1.467 218 H HN 0.381 nan 8.280 nan 0.000 0.500 219 L N 2.853 124.138 121.223 0.105 0.000 2.344 219 L HA 0.484 4.824 4.340 0.000 0.000 0.272 219 L C -0.265 176.636 176.870 0.051 0.000 1.035 219 L CA -0.991 53.883 54.840 0.058 0.000 0.807 219 L CB 1.647 43.737 42.059 0.050 0.000 1.237 219 L HN 0.476 nan 8.230 nan 0.000 0.442 220 I N 2.229 122.772 120.570 -0.046 0.000 2.495 220 I HA 0.268 4.438 4.170 0.000 0.000 0.277 220 I C 0.893 177.032 176.117 0.036 0.000 1.045 220 I CA -0.254 60.972 61.300 -0.122 0.000 1.135 220 I CB 1.262 38.970 38.000 -0.486 0.000 1.241 220 I HN 0.689 nan 8.210 nan 0.000 0.469 221 R N 2.848 123.437 120.500 0.149 0.000 2.075 221 R HA -0.009 4.331 4.340 0.000 0.000 0.232 221 R C 0.536 177.066 176.300 0.382 0.000 1.126 221 R CA 0.926 57.169 56.100 0.239 0.000 0.963 221 R CB -0.010 30.374 30.300 0.140 0.000 0.858 221 R HN 0.673 nan 8.270 nan 0.000 0.435 222 S N -1.413 114.512 115.700 0.375 0.000 2.533 222 S HA 0.418 4.888 4.470 0.000 0.000 0.271 222 S C -1.975 172.964 174.600 0.564 0.000 1.143 222 S CA -1.091 57.349 58.200 0.400 0.000 0.891 222 S CB 1.904 65.249 63.200 0.242 0.000 1.105 222 S HN 0.307 nan 8.310 nan 0.000 0.468 223 W N 3.270 124.805 121.300 0.392 0.000 2.957 223 W HA 0.733 5.393 4.660 0.000 0.000 0.336 223 W C -1.120 175.605 176.519 0.343 0.000 1.087 223 W CA -0.466 57.160 57.345 0.468 0.000 1.235 223 W CB 1.918 31.738 29.460 0.601 0.000 1.399 223 W HN 1.182 nan 8.180 nan 0.000 0.480 224 S N 4.692 120.628 115.700 0.394 0.000 2.548 224 S HA 0.895 5.365 4.470 0.000 0.000 0.286 224 S C -1.536 172.908 174.600 -0.259 0.000 1.098 224 S CA -0.624 57.530 58.200 -0.077 0.000 0.930 224 S CB 2.620 65.811 63.200 -0.016 0.000 1.070 224 S HN 0.688 nan 8.310 nan 0.000 0.480 225 F N 0.474 119.814 119.950 -1.017 0.000 2.654 225 F HA 0.630 5.157 4.527 0.000 0.000 0.314 225 F C -1.624 173.559 175.800 -1.029 0.000 1.116 225 F CA 0.045 57.399 58.000 -1.077 0.000 1.017 225 F CB 1.747 39.764 39.000 -1.638 0.000 1.285 225 F HN 0.795 nan 8.300 nan 0.000 0.448 226 T N 3.630 117.433 114.554 -1.252 0.000 3.032 226 T HA 0.623 4.973 4.350 0.000 0.000 0.312 226 T C -1.092 173.055 174.700 -0.922 0.000 1.078 226 T CA -0.684 60.906 62.100 -0.850 0.000 1.028 226 T CB 1.596 70.191 68.868 -0.454 0.000 1.091 226 T HN 0.770 nan 8.240 nan 0.000 0.457 227 S N 1.536 116.879 115.700 -0.594 0.000 2.709 227 S HA 0.940 5.410 4.470 0.000 0.000 0.302 227 S C -1.097 173.453 174.600 -0.082 0.000 1.127 227 S CA -0.708 57.326 58.200 -0.276 0.000 0.905 227 S CB 2.237 65.379 63.200 -0.097 0.000 1.151 227 S HN 0.630 nan 8.310 nan 0.000 0.510 228 T N 1.667 116.236 114.554 0.024 0.000 3.578 228 T HA 0.433 4.783 4.350 0.000 0.000 0.343 228 T C -1.808 172.942 174.700 0.083 0.000 1.126 228 T CA -0.441 61.680 62.100 0.034 0.000 1.092 228 T CB 1.127 69.997 68.868 0.002 0.000 1.160 228 T HN 0.737 nan 8.240 nan 0.000 0.469 229 L N 4.466 125.741 121.223 0.087 0.000 2.322 229 L HA 0.769 5.109 4.340 0.000 0.000 0.281 229 L C -1.318 175.598 176.870 0.077 0.000 1.014 229 L CA -0.823 54.081 54.840 0.106 0.000 0.815 229 L CB 0.702 42.834 42.059 0.122 0.000 1.247 229 L HN 0.569 nan 8.230 nan 0.000 0.421 230 I N 3.695 124.310 120.570 0.076 0.000 2.331 230 I HA 0.424 4.594 4.170 0.000 0.000 0.292 230 I C 0.993 177.147 176.117 0.062 0.000 0.998 230 I CA 0.044 61.378 61.300 0.056 0.000 1.267 230 I CB 1.413 39.440 38.000 0.046 0.000 1.386 230 I HN 0.713 nan 8.210 nan 0.000 0.476 231 T N -0.629 113.955 114.554 0.051 0.000 3.145 231 T HA 0.157 4.507 4.350 0.000 0.000 0.281 231 T C 0.608 175.331 174.700 0.039 0.000 1.003 231 T CA -0.327 61.804 62.100 0.051 0.000 0.901 231 T CB -0.184 68.714 68.868 0.049 0.000 1.112 231 T HN 0.617 nan 8.240 nan 0.000 0.535 232 T N 0.000 114.574 114.554 0.033 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.116 62.100 0.026 0.000 1.349 232 T CB 0.000 68.880 68.868 0.021 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658