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 1bzw_1_B 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 1.179 121.406 120.200 0.045 0.000 2.092 2 E HA 0.590 4.941 4.350 0.002 0.000 0.271 2 E C -0.886 175.749 176.600 0.058 0.000 0.919 2 E CA -0.134 56.297 56.400 0.051 0.000 0.760 2 E CB 1.071 30.808 29.700 0.060 0.000 1.106 2 E HN 0.572 nan 8.360 nan 0.000 0.408 3 T N 2.849 117.431 114.554 0.047 0.000 2.841 3 T HA 0.424 4.775 4.350 0.002 0.000 0.283 3 T C -0.923 173.811 174.700 0.057 0.000 1.000 3 T CA -0.526 61.599 62.100 0.041 0.000 0.977 3 T CB 1.502 70.375 68.868 0.009 0.000 0.979 3 T HN 0.183 nan 8.240 nan 0.000 0.446 4 V N 3.430 123.390 119.914 0.077 0.000 2.483 4 V HA 0.783 4.905 4.120 0.002 0.000 0.297 4 V C -0.371 175.765 176.094 0.070 0.000 1.027 4 V CA -0.757 61.619 62.300 0.127 0.000 0.855 4 V CB 1.633 33.597 31.823 0.236 0.000 0.995 4 V HN 1.057 nan 8.190 nan 0.000 0.424 5 S N 4.789 120.503 115.700 0.023 0.000 2.546 5 S HA 0.929 5.401 4.470 0.002 0.000 0.272 5 S C -1.086 173.440 174.600 -0.123 0.000 1.140 5 S CA -0.708 57.409 58.200 -0.139 0.000 0.920 5 S CB 2.109 65.211 63.200 -0.163 0.000 1.083 5 S HN 0.981 nan 8.310 nan 0.000 0.476 6 F N -0.381 119.383 119.950 -0.310 0.000 2.662 6 F HA 0.877 5.405 4.527 0.002 0.000 0.312 6 F C -1.153 174.336 175.800 -0.517 0.000 1.113 6 F CA -0.989 56.720 58.000 -0.485 0.000 0.951 6 F CB 1.373 39.938 39.000 -0.724 0.000 1.344 6 F HN 0.667 nan 8.300 nan 0.000 0.462 7 N N 0.913 119.388 118.700 -0.374 0.000 2.454 7 N HA 0.527 5.269 4.740 0.002 0.000 0.291 7 N C -2.367 172.909 175.510 -0.391 0.000 1.079 7 N CA -0.518 52.351 53.050 -0.300 0.000 0.893 7 N CB 1.275 39.648 38.487 -0.189 0.000 1.512 7 N HN 0.590 nan 8.380 nan 0.000 0.497 8 F N 2.289 122.254 119.950 0.026 0.000 2.427 8 F HA 0.478 5.006 4.527 0.002 0.000 0.348 8 F C 1.288 176.969 175.800 -0.199 0.000 1.125 8 F CA -0.818 57.083 58.000 -0.164 0.000 0.989 8 F CB 1.632 40.413 39.000 -0.365 0.000 1.165 8 F HN 0.452 nan 8.300 nan 0.000 0.442 9 N N 0.837 119.528 118.700 -0.015 0.000 2.356 9 N HA 0.030 4.771 4.740 0.002 0.000 0.178 9 N C -0.272 175.205 175.510 -0.055 0.000 1.075 9 N CA 0.381 53.426 53.050 -0.008 0.000 0.889 9 N CB 0.582 39.073 38.487 0.007 0.000 0.999 9 N HN 0.552 nan 8.380 nan 0.000 0.464 10 S N -0.630 114.970 115.700 -0.167 0.000 2.543 10 S HA 0.590 5.062 4.470 0.002 0.000 0.274 10 S C -1.182 173.261 174.600 -0.262 0.000 1.149 10 S CA -0.910 57.216 58.200 -0.123 0.000 0.866 10 S CB 0.895 64.110 63.200 0.024 0.000 1.111 10 S HN -0.049 nan 8.310 nan 0.000 0.457 11 F N 1.522 121.552 119.950 0.133 0.000 2.497 11 F HA 0.844 5.372 4.527 0.002 0.000 0.331 11 F C 0.846 176.714 175.800 0.112 0.000 1.060 11 F CA -0.333 57.726 58.000 0.098 0.000 0.989 11 F CB 2.212 41.249 39.000 0.062 0.000 1.245 11 F HN 0.896 nan 8.300 nan 0.000 0.486 12 S N -0.734 115.155 115.700 0.315 0.000 2.536 12 S HA 0.471 4.942 4.470 0.002 0.000 0.271 12 S C -1.382 173.352 174.600 0.223 0.000 1.134 12 S CA -1.225 57.100 58.200 0.208 0.000 0.897 12 S CB 1.472 64.761 63.200 0.149 0.000 1.094 12 S HN 0.634 nan 8.310 nan 0.000 0.473 13 E N 0.774 121.039 120.200 0.108 0.000 2.338 13 E HA 0.520 4.871 4.350 0.002 0.000 0.272 13 E C 0.971 177.628 176.600 0.096 0.000 1.029 13 E CA -0.515 55.914 56.400 0.048 0.000 0.872 13 E CB 0.321 29.942 29.700 -0.132 0.000 1.015 13 E HN 1.497 nan 8.360 nan 0.000 0.417 14 G N 3.071 111.957 108.800 0.144 0.000 2.195 14 G HA2 -0.300 3.661 3.960 0.002 0.000 0.224 14 G HA3 -0.300 3.661 3.960 0.002 0.000 0.224 14 G C 0.003 174.974 174.900 0.117 0.000 0.990 14 G CA 0.020 45.184 45.100 0.105 0.000 0.639 14 G HN 0.714 nan 8.290 nan 0.000 0.514 15 N N 1.744 120.540 118.700 0.161 0.000 2.401 15 N HA 0.333 5.074 4.740 0.002 0.000 0.255 15 N C -0.400 175.162 175.510 0.087 0.000 1.110 15 N CA -1.142 51.988 53.050 0.133 0.000 0.949 15 N CB 1.258 39.850 38.487 0.174 0.000 1.110 15 N HN 0.074 nan 8.380 nan 0.000 0.490 16 P HA -0.137 nan 4.420 nan 0.000 0.223 16 P C 0.672 177.934 177.300 -0.064 0.000 1.144 16 P CA 0.743 63.840 63.100 -0.004 0.000 0.783 16 P CB 0.178 31.875 31.700 -0.005 0.000 0.771 17 A N -0.770 122.033 122.820 -0.029 0.000 2.167 17 A HA 0.104 4.425 4.320 0.002 0.000 0.214 17 A C 1.314 178.782 177.584 -0.194 0.000 1.151 17 A CA 0.418 52.396 52.037 -0.098 0.000 0.735 17 A CB -0.537 18.556 19.000 0.154 0.000 0.802 17 A HN 0.194 nan 8.150 nan 0.000 0.467 18 I N 0.033 120.497 120.570 -0.175 0.000 2.569 18 I HA 0.223 4.394 4.170 0.002 0.000 0.296 18 I C -0.758 175.097 176.117 -0.437 0.000 1.028 18 I CA -0.543 60.552 61.300 -0.342 0.000 1.082 18 I CB 2.039 39.765 38.000 -0.458 0.000 1.264 18 I HN 0.154 nan 8.210 nan 0.000 0.429 19 N N 5.161 123.582 118.700 -0.466 0.000 2.408 19 N HA 0.502 5.244 4.740 0.002 0.000 0.280 19 N C -1.532 173.704 175.510 -0.457 0.000 1.002 19 N CA -0.544 52.301 53.050 -0.341 0.000 0.907 19 N CB 1.546 39.915 38.487 -0.197 0.000 1.161 19 N HN 0.243 nan 8.380 nan 0.000 0.488 20 F N 1.426 121.348 119.950 -0.047 0.000 2.436 20 F HA 0.365 4.893 4.527 0.002 0.000 0.340 20 F C 0.339 176.114 175.800 -0.042 0.000 1.113 20 F CA -0.560 57.411 58.000 -0.048 0.000 1.022 20 F CB 1.508 40.479 39.000 -0.049 0.000 1.128 20 F HN 0.168 nan 8.300 nan 0.000 0.466 21 Q N 1.794 121.668 119.800 0.124 0.000 2.347 21 Q HA 0.630 4.971 4.340 0.002 0.000 0.271 21 Q C 0.230 176.252 176.000 0.036 0.000 1.064 21 Q CA -0.689 55.147 55.803 0.054 0.000 0.800 21 Q CB 2.633 31.380 28.738 0.014 0.000 1.304 21 Q HN 0.948 nan 8.270 nan 0.000 0.438 22 G N 2.236 111.043 108.800 0.011 0.000 2.553 22 G HA2 -0.253 3.708 3.960 0.002 0.000 0.242 22 G HA3 -0.253 3.708 3.960 0.002 0.000 0.242 22 G C -0.309 174.585 174.900 -0.011 0.000 1.277 22 G CA -0.164 44.929 45.100 -0.011 0.000 0.910 22 G HN 0.727 nan 8.290 nan 0.000 0.576 23 D N 0.673 121.058 120.400 -0.025 0.000 2.348 23 D HA 0.190 4.831 4.640 0.002 0.000 0.248 23 D C 1.427 177.708 176.300 -0.032 0.000 1.142 23 D CA 0.560 54.540 54.000 -0.032 0.000 0.904 23 D CB -0.221 40.556 40.800 -0.038 0.000 0.901 23 D HN 0.460 nan 8.370 nan 0.000 0.523 24 V N 0.450 120.358 119.914 -0.009 0.000 2.872 24 V HA 0.151 4.272 4.120 0.002 0.000 0.307 24 V C 0.876 176.908 176.094 -0.103 0.000 1.072 24 V CA 0.345 62.645 62.300 -0.001 0.000 1.148 24 V CB 1.287 33.202 31.823 0.154 0.000 0.954 24 V HN 0.062 nan 8.190 nan 0.000 0.490 25 T N 3.162 117.647 114.554 -0.114 0.000 2.956 25 T HA 0.492 4.843 4.350 0.002 0.000 0.312 25 T C -1.191 173.426 174.700 -0.138 0.000 1.151 25 T CA -0.390 61.609 62.100 -0.169 0.000 1.024 25 T CB 1.580 70.386 68.868 -0.103 0.000 1.140 25 T HN 0.381 nan 8.240 nan 0.000 0.473 26 V N 6.359 126.169 119.914 -0.173 0.000 2.333 26 V HA 0.425 4.546 4.120 0.002 0.000 0.274 26 V C 0.595 176.676 176.094 -0.022 0.000 1.028 26 V CA -0.694 61.567 62.300 -0.065 0.000 0.851 26 V CB 0.759 32.550 31.823 -0.053 0.000 1.000 26 V HN 0.766 nan 8.190 nan 0.000 0.456 27 L N 3.691 124.923 121.223 0.014 0.000 2.476 27 L HA 0.151 4.492 4.340 0.002 0.000 0.264 27 L C 1.880 178.771 176.870 0.035 0.000 1.224 27 L CA 0.097 54.949 54.840 0.020 0.000 0.821 27 L CB 0.776 42.853 42.059 0.031 0.000 1.101 27 L HN 0.824 nan 8.230 nan 0.000 0.488 28 S N -0.129 115.586 115.700 0.026 0.000 2.447 28 S HA -0.145 4.327 4.470 0.002 0.000 0.233 28 S C 1.159 175.785 174.600 0.043 0.000 1.006 28 S CA 0.949 59.167 58.200 0.030 0.000 0.957 28 S CB -0.544 62.668 63.200 0.020 0.000 0.773 28 S HN 0.855 nan 8.310 nan 0.000 0.507 29 N N 1.284 120.014 118.700 0.050 0.000 2.383 29 N HA 0.228 4.970 4.740 0.002 0.000 0.192 29 N C 1.164 176.723 175.510 0.083 0.000 1.141 29 N CA 0.603 53.687 53.050 0.058 0.000 0.851 29 N CB -0.450 38.068 38.487 0.052 0.000 0.976 29 N HN 0.569 nan 8.380 nan 0.000 0.465 30 G N -0.527 108.335 108.800 0.103 0.000 2.176 30 G HA2 -0.287 3.674 3.960 0.002 0.000 0.253 30 G HA3 -0.287 3.674 3.960 0.002 0.000 0.253 30 G C -0.410 174.637 174.900 0.245 0.000 0.979 30 G CA -0.020 45.173 45.100 0.155 0.000 0.641 30 G HN 0.562 nan 8.290 nan 0.000 0.530 31 N N -0.372 118.440 118.700 0.186 0.000 2.493 31 N HA 0.620 5.362 4.740 0.002 0.000 0.275 31 N C -0.219 175.369 175.510 0.131 0.000 1.186 31 N CA -0.511 52.657 53.050 0.197 0.000 0.978 31 N CB 1.155 39.715 38.487 0.121 0.000 1.184 31 N HN 0.167 nan 8.380 nan 0.000 0.487 32 I N 1.342 121.940 120.570 0.047 0.000 2.354 32 I HA 0.100 4.271 4.170 0.002 0.000 0.292 32 I C -0.155 175.944 176.117 -0.031 0.000 0.989 32 I CA -0.360 60.913 61.300 -0.045 0.000 1.188 32 I CB 1.500 39.352 38.000 -0.247 0.000 1.342 32 I HN 0.419 nan 8.210 nan 0.000 0.457 33 Q N 6.200 125.992 119.800 -0.013 0.000 2.340 33 Q HA 0.339 4.680 4.340 0.002 0.000 0.259 33 Q C 0.218 176.218 176.000 0.001 0.000 0.964 33 Q CA -0.468 55.337 55.803 0.003 0.000 0.900 33 Q CB 1.378 30.117 28.738 0.001 0.000 1.228 33 Q HN 0.748 nan 8.270 nan 0.000 0.449 34 L N 2.238 123.470 121.223 0.014 0.000 2.156 34 L HA -0.000 4.341 4.340 0.002 0.000 0.208 34 L C 1.085 177.949 176.870 -0.010 0.000 1.095 34 L CA 0.965 55.801 54.840 -0.008 0.000 0.770 34 L CB -0.226 41.804 42.059 -0.048 0.000 0.914 34 L HN 0.666 nan 8.230 nan 0.000 0.439 35 T N -3.813 110.761 114.554 0.035 0.000 2.924 35 T HA 0.285 4.637 4.350 0.002 0.000 0.291 35 T C -0.342 174.360 174.700 0.002 0.000 1.045 35 T CA -0.816 61.293 62.100 0.015 0.000 1.015 35 T CB 2.212 71.108 68.868 0.048 0.000 1.103 35 T HN -0.106 nan 8.240 nan 0.000 0.496 36 N N 1.531 120.215 118.700 -0.027 0.000 2.426 36 N HA 0.144 4.885 4.740 0.002 0.000 0.257 36 N C 0.590 176.059 175.510 -0.067 0.000 1.002 36 N CA -0.692 52.333 53.050 -0.042 0.000 0.942 36 N CB 0.850 39.310 38.487 -0.045 0.000 1.112 36 N HN 0.444 nan 8.380 nan 0.000 0.499 37 L N 3.129 124.306 121.223 -0.076 0.000 2.353 37 L HA -0.023 4.319 4.340 0.002 0.000 0.220 37 L C 1.301 178.069 176.870 -0.170 0.000 1.133 37 L CA 1.009 55.767 54.840 -0.136 0.000 0.798 37 L CB -0.738 41.260 42.059 -0.102 0.000 0.922 37 L HN 0.577 nan 8.230 nan 0.000 0.445 38 N N -0.753 117.888 118.700 -0.099 0.000 2.203 38 N HA 0.065 4.806 4.740 0.002 0.000 0.207 38 N C 0.219 175.691 175.510 -0.062 0.000 1.130 38 N CA 0.135 53.143 53.050 -0.070 0.000 0.861 38 N CB 0.889 39.358 38.487 -0.031 0.000 1.005 38 N HN 0.324 nan 8.380 nan 0.000 0.507 39 K N 0.789 121.143 120.400 -0.077 0.000 2.207 39 K HA 0.411 4.732 4.320 0.002 0.000 0.255 39 K C -0.429 176.131 176.600 -0.067 0.000 0.941 39 K CA -0.609 55.643 56.287 -0.058 0.000 0.825 39 K CB 2.808 35.278 32.500 -0.050 0.000 1.119 39 K HN -0.268 nan 8.250 nan 0.000 0.430 40 V N 3.204 123.092 119.914 -0.044 0.000 2.614 40 V HA 0.001 4.122 4.120 0.002 0.000 0.291 40 V C 0.492 176.562 176.094 -0.041 0.000 1.049 40 V CA -0.036 62.242 62.300 -0.037 0.000 1.038 40 V CB 0.417 32.230 31.823 -0.016 0.000 0.980 40 V HN 0.942 nan 8.190 nan 0.000 0.481 41 N N 1.829 120.502 118.700 -0.045 0.000 2.721 41 N HA -0.178 4.563 4.740 0.002 0.000 0.249 41 N C 0.327 175.805 175.510 -0.054 0.000 1.072 41 N CA 0.489 53.511 53.050 -0.046 0.000 0.710 41 N CB -0.409 38.057 38.487 -0.035 0.000 0.993 41 N HN 0.690 nan 8.380 nan 0.000 0.547 42 S N 0.086 115.750 115.700 -0.060 0.000 2.568 42 S HA 0.365 4.836 4.470 0.002 0.000 0.282 42 S C 0.042 174.597 174.600 -0.074 0.000 1.338 42 S CA -0.127 58.036 58.200 -0.061 0.000 1.045 42 S CB 0.809 63.973 63.200 -0.060 0.000 0.873 42 S HN 0.190 nan 8.310 nan 0.000 0.516 43 V N 3.129 122.998 119.914 -0.075 0.000 2.711 43 V HA 0.720 4.841 4.120 0.002 0.000 0.304 43 V C 0.295 176.341 176.094 -0.079 0.000 1.097 43 V CA -0.353 61.889 62.300 -0.097 0.000 0.906 43 V CB 1.865 33.626 31.823 -0.105 0.000 1.015 43 V HN 1.052 nan 8.190 nan 0.000 0.427 44 G N 4.024 112.773 108.800 -0.086 0.000 2.638 44 G HA2 0.824 4.786 3.960 0.002 0.000 0.302 44 G HA3 0.824 4.786 3.960 0.002 0.000 0.302 44 G C -1.317 173.559 174.900 -0.040 0.000 1.365 44 G CA -0.782 44.291 45.100 -0.046 0.000 0.987 44 G HN 0.576 nan 8.290 nan 0.000 0.495 45 R N 0.279 120.782 120.500 0.005 0.000 2.698 45 R HA 0.705 5.046 4.340 0.002 0.000 0.275 45 R C -1.848 174.473 176.300 0.035 0.000 1.001 45 R CA -0.910 55.213 56.100 0.038 0.000 0.896 45 R CB 2.865 33.195 30.300 0.050 0.000 1.218 45 R HN 0.434 nan 8.270 nan 0.000 0.462 46 V N 4.323 124.238 119.914 0.002 0.000 2.588 46 V HA 0.611 4.732 4.120 0.002 0.000 0.304 46 V C -1.248 174.757 176.094 -0.148 0.000 1.042 46 V CA -0.662 61.560 62.300 -0.130 0.000 0.877 46 V CB 1.873 33.589 31.823 -0.178 0.000 0.996 46 V HN 0.565 nan 8.190 nan 0.000 0.425 47 L N 5.314 126.427 121.223 -0.185 0.000 2.354 47 L HA 0.535 4.877 4.340 0.002 0.000 0.264 47 L C -1.281 175.562 176.870 -0.046 0.000 1.008 47 L CA -1.003 53.755 54.840 -0.137 0.000 0.819 47 L CB 2.172 44.139 42.059 -0.154 0.000 1.339 47 L HN 0.680 nan 8.230 nan 0.000 0.420 48 Y N 1.051 121.315 120.300 -0.061 0.000 2.402 48 Y HA 0.265 4.817 4.550 0.002 0.000 0.333 48 Y C 0.990 176.786 175.900 -0.174 0.000 1.076 48 Y CA -0.148 57.851 58.100 -0.169 0.000 1.299 48 Y CB 1.582 39.849 38.460 -0.321 0.000 1.197 48 Y HN 0.711 nan 8.280 nan 0.000 0.517 49 A N 6.612 129.050 122.820 -0.637 0.000 1.917 49 A HA -0.196 4.125 4.320 0.002 0.000 0.219 49 A C 1.323 178.625 177.584 -0.471 0.000 1.182 49 A CA 1.282 53.025 52.037 -0.490 0.000 0.633 49 A CB -0.511 18.242 19.000 -0.411 0.000 0.819 49 A HN 0.798 nan 8.150 nan 0.000 0.448 50 M N 1.661 120.815 119.600 -0.743 0.000 2.162 50 M HA 0.239 4.721 4.480 0.002 0.000 0.356 50 M C -2.424 173.801 176.300 -0.125 0.000 1.303 50 M CA -2.270 52.812 55.300 -0.364 0.000 1.116 50 M CB 1.164 33.585 32.600 -0.297 0.000 1.632 50 M HN 0.046 nan 8.290 nan 0.000 0.469 51 P HA 0.159 nan 4.420 nan 0.000 0.275 51 P C -1.234 176.107 177.300 0.069 0.000 1.227 51 P CA -0.317 62.778 63.100 -0.008 0.000 0.781 51 P CB 0.886 32.559 31.700 -0.046 0.000 0.906 52 V N 4.425 124.417 119.914 0.131 0.000 2.483 52 V HA 0.338 4.459 4.120 0.002 0.000 0.295 52 V C 1.024 177.195 176.094 0.128 0.000 1.035 52 V CA -0.734 61.684 62.300 0.197 0.000 0.896 52 V CB 1.384 33.431 31.823 0.373 0.000 0.986 52 V HN 0.528 nan 8.190 nan 0.000 0.447 53 R N 4.469 125.031 120.500 0.102 0.000 2.248 53 R HA 0.302 4.644 4.340 0.002 0.000 0.337 53 R C 0.970 177.337 176.300 0.111 0.000 1.106 53 R CA -0.232 55.891 56.100 0.037 0.000 0.959 53 R CB 0.282 30.589 30.300 0.011 0.000 1.075 53 R HN 0.889 nan 8.270 nan 0.000 0.480 54 I N 2.287 122.937 120.570 0.133 0.000 3.251 54 I HA 0.229 4.401 4.170 0.002 0.000 0.277 54 I C 0.048 176.392 176.117 0.380 0.000 1.268 54 I CA -0.249 61.217 61.300 0.277 0.000 1.449 54 I CB -0.044 38.149 38.000 0.322 0.000 1.083 54 I HN 0.387 nan 8.210 nan 0.000 0.464 55 W N 0.451 121.813 121.300 0.104 0.000 3.248 55 W HA 0.627 5.289 4.660 0.002 0.000 0.311 55 W C -1.792 174.769 176.519 0.070 0.000 1.258 55 W CA -1.178 56.223 57.345 0.092 0.000 1.191 55 W CB 0.763 30.277 29.460 0.090 0.000 1.389 55 W HN -0.217 nan 8.180 nan 0.000 0.561 56 S N 1.046 116.968 115.700 0.371 0.000 2.454 56 S HA 0.357 4.829 4.470 0.002 0.000 0.306 56 S C 0.967 175.776 174.600 0.349 0.000 1.100 56 S CA 0.163 58.464 58.200 0.169 0.000 1.087 56 S CB 1.558 64.833 63.200 0.126 0.000 1.019 56 S HN 0.518 nan 8.310 nan 0.000 0.480 57 S N 4.419 120.218 115.700 0.165 0.000 2.428 57 S HA 0.022 4.493 4.470 0.002 0.000 0.230 57 S C 1.927 176.640 174.600 0.188 0.000 1.014 57 S CA 0.589 58.972 58.200 0.306 0.000 0.957 57 S CB -0.545 62.739 63.200 0.140 0.000 0.784 57 S HN 0.842 nan 8.310 nan 0.000 0.499 58 A N 2.628 125.517 122.820 0.115 0.000 1.841 58 A HA -0.039 4.282 4.320 0.002 0.000 0.214 58 A C 2.583 180.224 177.584 0.094 0.000 1.195 58 A CA 2.188 54.276 52.037 0.084 0.000 0.611 58 A CB -1.523 17.510 19.000 0.055 0.000 0.835 58 A HN 0.701 nan 8.150 nan 0.000 0.443 59 T N -4.848 109.771 114.554 0.108 0.000 2.976 59 T HA 0.399 4.750 4.350 0.002 0.000 0.257 59 T C 1.559 176.326 174.700 0.113 0.000 1.051 59 T CA 1.320 63.479 62.100 0.098 0.000 1.141 59 T CB 0.006 68.929 68.868 0.092 0.000 0.881 59 T HN 1.778 nan 8.240 nan 0.000 0.461 60 G N 1.491 110.393 108.800 0.169 0.000 2.176 60 G HA2 -0.215 3.746 3.960 0.002 0.000 0.232 60 G HA3 -0.215 3.746 3.960 0.002 0.000 0.232 60 G C -0.150 174.839 174.900 0.147 0.000 0.986 60 G CA -0.167 45.027 45.100 0.156 0.000 0.643 60 G HN 0.687 nan 8.290 nan 0.000 0.522 61 N N -0.355 118.447 118.700 0.170 0.000 2.508 61 N HA 0.485 5.226 4.740 0.002 0.000 0.264 61 N C -0.048 175.603 175.510 0.236 0.000 1.216 61 N CA 0.008 53.154 53.050 0.160 0.000 0.943 61 N CB 1.620 40.188 38.487 0.135 0.000 1.113 61 N HN 0.127 nan 8.380 nan 0.000 0.447 62 V N 0.719 120.759 119.914 0.211 0.000 2.815 62 V HA 0.668 4.790 4.120 0.002 0.000 0.314 62 V C 0.160 176.420 176.094 0.277 0.000 1.064 62 V CA -0.931 61.541 62.300 0.287 0.000 0.952 62 V CB 1.605 33.581 31.823 0.255 0.000 1.020 62 V HN 0.777 nan 8.190 nan 0.000 0.439 63 A N 2.366 125.387 122.820 0.335 0.000 2.271 63 A HA 0.793 5.114 4.320 0.002 0.000 0.288 63 A C 0.175 177.988 177.584 0.382 0.000 1.094 63 A CA -0.292 51.932 52.037 0.311 0.000 0.828 63 A CB 0.699 19.889 19.000 0.316 0.000 1.091 63 A HN 0.769 nan 8.150 nan 0.000 0.493 64 S N -0.496 115.366 115.700 0.271 0.000 2.578 64 S HA 0.805 5.276 4.470 0.002 0.000 0.301 64 S C -0.917 173.814 174.600 0.220 0.000 1.091 64 S CA -0.290 58.033 58.200 0.206 0.000 1.032 64 S CB 0.992 64.220 63.200 0.047 0.000 1.064 64 S HN 0.854 nan 8.310 nan 0.000 0.508 65 F N 0.608 120.603 119.950 0.075 0.000 2.631 65 F HA 0.852 5.380 4.527 0.002 0.000 0.308 65 F C -1.712 173.993 175.800 -0.158 0.000 1.097 65 F CA -1.419 56.483 58.000 -0.163 0.000 0.952 65 F CB 0.953 39.769 39.000 -0.306 0.000 1.307 65 F HN 0.395 nan 8.300 nan 0.000 0.450 66 L N 2.390 123.559 121.223 -0.090 0.000 2.376 66 L HA 0.818 5.160 4.340 0.002 0.000 0.275 66 L C -1.015 175.785 176.870 -0.116 0.000 0.987 66 L CA 0.073 54.863 54.840 -0.083 0.000 0.828 66 L CB 1.784 43.771 42.059 -0.120 0.000 1.249 66 L HN 1.027 nan 8.230 nan 0.000 0.409 67 T N 2.862 117.458 114.554 0.071 0.000 2.933 67 T HA 0.852 5.203 4.350 0.002 0.000 0.305 67 T C -1.361 173.449 174.700 0.184 0.000 1.092 67 T CA -0.053 62.146 62.100 0.164 0.000 1.008 67 T CB 1.152 70.300 68.868 0.467 0.000 1.102 67 T HN 0.866 nan 8.240 nan 0.000 0.469 68 S N 3.095 118.938 115.700 0.238 0.000 2.540 68 S HA 0.921 5.393 4.470 0.002 0.000 0.275 68 S C -1.128 173.677 174.600 0.342 0.000 1.123 68 S CA -0.873 57.382 58.200 0.092 0.000 0.907 68 S CB 1.302 64.500 63.200 -0.003 0.000 1.081 68 S HN 0.858 nan 8.310 nan 0.000 0.476 69 F N -1.205 118.875 119.950 0.217 0.000 2.711 69 F HA 0.910 5.439 4.527 0.003 0.000 0.313 69 F C -0.785 175.066 175.800 0.086 0.000 1.141 69 F CA -0.949 57.195 58.000 0.241 0.000 0.941 69 F CB 1.209 40.374 39.000 0.275 0.000 1.349 69 F HN 0.756 nan 8.300 nan 0.000 0.464 70 S N 0.988 116.857 115.700 0.282 0.000 2.536 70 S HA 0.882 5.353 4.470 0.002 0.000 0.287 70 S C -1.248 173.429 174.600 0.128 0.000 1.101 70 S CA -0.623 57.606 58.200 0.048 0.000 0.950 70 S CB 1.813 65.006 63.200 -0.013 0.000 1.056 70 S HN 1.154 nan 8.310 nan 0.000 0.481 71 F N -0.603 119.358 119.950 0.019 0.000 2.664 71 F HA 0.909 5.437 4.527 0.002 0.000 0.329 71 F C -0.608 175.195 175.800 0.005 0.000 1.090 71 F CA -1.058 56.929 58.000 -0.022 0.000 0.978 71 F CB 1.266 40.216 39.000 -0.083 0.000 1.378 71 F HN 0.784 nan 8.300 nan 0.000 0.495 72 E N 1.435 121.835 120.200 0.334 0.000 2.321 72 E HA 0.496 4.848 4.350 0.002 0.000 0.278 72 E C -2.030 174.713 176.600 0.239 0.000 0.902 72 E CA -0.865 55.661 56.400 0.209 0.000 0.758 72 E CB 2.118 31.871 29.700 0.089 0.000 1.213 72 E HN 0.830 nan 8.360 nan 0.000 0.426 73 M N 3.635 123.359 119.600 0.206 0.000 2.326 73 M HA 0.419 4.901 4.480 0.002 0.000 0.306 73 M C -0.868 175.448 176.300 0.027 0.000 1.054 73 M CA -0.691 54.663 55.300 0.091 0.000 0.922 73 M CB 2.233 34.918 32.600 0.141 0.000 1.632 73 M HN 0.319 nan 8.290 nan 0.000 0.436 74 K N 1.665 122.046 120.400 -0.031 0.000 2.422 74 K HA 0.400 4.721 4.320 0.002 0.000 0.251 74 K C -1.489 175.090 176.600 -0.035 0.000 0.933 74 K CA -0.726 55.549 56.287 -0.020 0.000 0.798 74 K CB 1.779 34.274 32.500 -0.007 0.000 1.238 74 K HN 0.490 nan 8.250 nan 0.000 0.428 75 D N 3.269 123.663 120.400 -0.011 0.000 2.341 75 D HA 0.222 4.863 4.640 0.002 0.000 0.245 75 D C 0.155 176.466 176.300 0.019 0.000 1.106 75 D CA 0.026 54.029 54.000 0.006 0.000 0.905 75 D CB 0.669 41.481 40.800 0.019 0.000 1.202 75 D HN 0.503 nan 8.370 nan 0.000 0.426 76 I N -2.459 118.140 120.570 0.049 0.000 2.797 76 I HA 0.523 4.695 4.170 0.002 0.000 0.307 76 I C 0.006 176.191 176.117 0.113 0.000 1.033 76 I CA -1.374 59.974 61.300 0.080 0.000 1.071 76 I CB 1.689 39.746 38.000 0.095 0.000 1.255 76 I HN -0.084 nan 8.210 nan 0.000 0.445 77 K N 2.789 123.245 120.400 0.094 0.000 2.436 77 K HA 0.040 4.362 4.320 0.002 0.000 0.275 77 K C 0.165 176.770 176.600 0.008 0.000 0.999 77 K CA 0.889 57.205 56.287 0.048 0.000 0.980 77 K CB 0.153 32.668 32.500 0.026 0.000 0.919 77 K HN 0.867 nan 8.250 nan 0.000 0.484 78 D N 0.343 120.697 120.400 -0.076 0.000 2.614 78 D HA -0.270 4.372 4.640 0.002 0.000 0.182 78 D C -0.501 175.609 176.300 -0.316 0.000 1.067 78 D CA 1.652 55.513 54.000 -0.232 0.000 1.053 78 D CB -0.984 39.587 40.800 -0.382 0.000 1.117 78 D HN 0.436 nan 8.370 nan 0.000 0.438 79 Y N 1.133 121.435 120.300 0.005 0.000 2.387 79 Y HA 0.414 4.965 4.550 0.002 0.000 0.330 79 Y C 0.702 176.610 175.900 0.014 0.000 1.133 79 Y CA -0.864 57.239 58.100 0.005 0.000 1.152 79 Y CB 0.870 39.330 38.460 -0.000 0.000 1.215 79 Y HN -0.311 nan 8.280 nan 0.000 0.466 80 D N 4.091 124.604 120.400 0.189 0.000 2.390 80 D HA 0.159 4.800 4.640 0.002 0.000 0.249 80 D C -2.536 173.844 176.300 0.133 0.000 1.144 80 D CA -1.519 52.565 54.000 0.140 0.000 0.880 80 D CB 0.724 41.603 40.800 0.133 0.000 1.182 80 D HN 0.159 nan 8.370 nan 0.000 0.451 81 P HA 0.278 nan 4.420 nan 0.000 0.268 81 P C -1.177 176.204 177.300 0.135 0.000 1.282 81 P CA 0.126 63.281 63.100 0.092 0.000 0.880 81 P CB 0.593 32.337 31.700 0.074 0.000 0.971 82 A N 3.120 126.011 122.820 0.118 0.000 2.609 82 A HA 0.500 4.821 4.320 0.002 0.000 0.291 82 A C -0.295 177.408 177.584 0.198 0.000 1.096 82 A CA -0.466 51.663 52.037 0.154 0.000 0.684 82 A CB 1.004 20.024 19.000 0.034 0.000 1.282 82 A HN 0.276 nan 8.150 nan 0.000 0.412 83 D N -0.649 119.879 120.400 0.213 0.000 2.423 83 D HA 0.447 5.088 4.640 0.002 0.000 0.208 83 D C 0.720 177.141 176.300 0.201 0.000 1.068 83 D CA 1.513 55.615 54.000 0.169 0.000 0.860 83 D CB 0.972 41.817 40.800 0.075 0.000 0.992 83 D HN 1.278 nan 8.370 nan 0.000 0.504 84 G N -0.182 108.764 108.800 0.243 0.000 2.346 84 G HA2 0.113 4.074 3.960 0.002 0.000 0.294 84 G HA3 0.113 4.074 3.960 0.002 0.000 0.294 84 G C -1.642 173.244 174.900 -0.024 0.000 1.294 84 G CA -0.991 44.221 45.100 0.188 0.000 0.962 84 G HN 0.017 nan 8.290 nan 0.000 0.508 85 I N 0.200 120.781 120.570 0.019 0.000 2.785 85 I HA 0.756 4.927 4.170 0.002 0.000 0.302 85 I C -0.439 175.734 176.117 0.093 0.000 1.069 85 I CA -1.051 60.220 61.300 -0.049 0.000 1.045 85 I CB 2.302 40.173 38.000 -0.215 0.000 1.236 85 I HN 0.647 nan 8.210 nan 0.000 0.429 86 I N 4.389 125.020 120.570 0.101 0.000 2.571 86 I HA 0.360 4.531 4.170 0.002 0.000 0.289 86 I C -1.688 174.598 176.117 0.282 0.000 1.115 86 I CA -0.609 60.786 61.300 0.160 0.000 1.045 86 I CB 2.037 40.026 38.000 -0.018 0.000 1.238 86 I HN 0.480 nan 8.210 nan 0.000 0.424 87 F N 9.939 129.989 119.950 0.166 0.000 2.404 87 F HA 0.605 5.134 4.527 0.003 0.000 0.358 87 F C -1.171 174.660 175.800 0.052 0.000 1.120 87 F CA -0.659 57.293 58.000 -0.080 0.000 1.144 87 F CB 0.598 39.555 39.000 -0.071 0.000 1.133 87 F HN 0.316 nan 8.300 nan 0.000 0.495 88 F N 5.317 124.792 119.950 -0.792 0.000 2.631 88 F HA 0.851 5.379 4.527 0.002 0.000 0.328 88 F C -1.688 173.678 175.800 -0.724 0.000 1.067 88 F CA -2.144 55.504 58.000 -0.587 0.000 0.969 88 F CB 1.043 39.827 39.000 -0.360 0.000 1.332 88 F HN 0.212 nan 8.300 nan 0.000 0.490 89 I N 1.815 122.128 120.570 -0.428 0.000 2.499 89 I HA 0.778 4.950 4.170 0.002 0.000 0.288 89 I C -0.550 175.404 176.117 -0.271 0.000 1.048 89 I CA -0.837 60.068 61.300 -0.658 0.000 1.062 89 I CB 1.569 39.185 38.000 -0.639 0.000 1.238 89 I HN 1.031 nan 8.210 nan 0.000 0.426 90 A N 6.707 129.346 122.820 -0.302 0.000 2.593 90 A HA 0.908 5.229 4.320 0.002 0.000 0.290 90 A C -2.974 174.476 177.584 -0.224 0.000 1.126 90 A CA -1.722 50.217 52.037 -0.163 0.000 0.695 90 A CB 1.535 20.579 19.000 0.073 0.000 1.290 90 A HN 0.371 nan 8.150 nan 0.000 0.414 91 P HA 0.080 nan 4.420 nan 0.000 0.268 91 P C 0.472 177.710 177.300 -0.103 0.000 1.208 91 P CA 0.301 63.316 63.100 -0.142 0.000 0.777 91 P CB 0.387 32.039 31.700 -0.080 0.000 0.875 92 E N 1.297 121.443 120.200 -0.090 0.000 2.267 92 E HA -0.243 4.108 4.350 0.002 0.000 0.197 92 E C 0.364 176.928 176.600 -0.060 0.000 0.998 92 E CA 1.458 57.810 56.400 -0.081 0.000 0.830 92 E CB -0.663 28.992 29.700 -0.075 0.000 0.751 92 E HN 0.483 nan 8.360 nan 0.000 0.491 93 D N 0.597 120.973 120.400 -0.041 0.000 2.325 93 D HA -0.028 4.613 4.640 0.002 0.000 0.225 93 D C 0.257 176.546 176.300 -0.020 0.000 1.096 93 D CA -0.090 53.894 54.000 -0.027 0.000 0.844 93 D CB 0.086 40.878 40.800 -0.013 0.000 0.925 93 D HN -0.052 nan 8.370 nan 0.000 0.513 94 T N 0.598 115.139 114.554 -0.021 0.000 2.908 94 T HA 0.052 4.403 4.350 0.002 0.000 0.301 94 T C -0.390 174.302 174.700 -0.012 0.000 1.019 94 T CA 0.228 62.324 62.100 -0.007 0.000 1.152 94 T CB 0.296 69.179 68.868 0.025 0.000 0.966 94 T HN 0.083 nan 8.240 nan 0.000 0.540 95 Q N 3.127 122.911 119.800 -0.026 0.000 2.456 95 Q HA 0.421 4.762 4.340 0.002 0.000 0.284 95 Q C -0.209 175.750 176.000 -0.070 0.000 1.061 95 Q CA -0.804 54.976 55.803 -0.037 0.000 0.799 95 Q CB 1.940 30.660 28.738 -0.030 0.000 1.445 95 Q HN 0.715 nan 8.270 nan 0.000 0.411 96 I N 2.763 123.287 120.570 -0.077 0.000 2.683 96 I HA 0.013 4.184 4.170 0.002 0.000 0.286 96 I C -1.819 174.243 176.117 -0.090 0.000 1.175 96 I CA -1.194 60.040 61.300 -0.110 0.000 1.429 96 I CB -0.054 37.891 38.000 -0.092 0.000 1.371 96 I HN 0.182 nan 8.210 nan 0.000 0.569 97 P HA -0.033 nan 4.420 nan 0.000 0.263 97 P C -0.528 176.740 177.300 -0.053 0.000 1.175 97 P CA -0.065 62.991 63.100 -0.073 0.000 0.761 97 P CB 0.467 32.116 31.700 -0.085 0.000 0.794 98 A N 3.635 126.434 122.820 -0.036 0.000 2.524 98 A HA 0.431 4.752 4.320 0.002 0.000 0.250 98 A C 1.423 178.992 177.584 -0.025 0.000 1.078 98 A CA 0.488 52.508 52.037 -0.027 0.000 0.761 98 A CB -1.134 17.855 19.000 -0.019 0.000 1.012 98 A HN 0.910 nan 8.150 nan 0.000 0.500 99 G N 2.020 110.805 108.800 -0.025 0.000 2.246 99 G HA2 -0.164 3.798 3.960 0.002 0.000 0.273 99 G HA3 -0.164 3.798 3.960 0.002 0.000 0.273 99 G C 0.448 175.334 174.900 -0.024 0.000 1.055 99 G CA 0.574 45.661 45.100 -0.020 0.000 0.851 99 G HN 1.717 nan 8.290 nan 0.000 0.500 100 S N -0.533 115.145 115.700 -0.037 0.000 2.537 100 S HA 0.340 4.811 4.470 0.002 0.000 0.286 100 S C 1.868 176.447 174.600 -0.035 0.000 1.299 100 S CA 0.086 58.259 58.200 -0.045 0.000 1.067 100 S CB 0.022 63.178 63.200 -0.073 0.000 0.864 100 S HN 1.100 nan 8.310 nan 0.000 0.494 101 I N 3.036 123.592 120.570 -0.022 0.000 3.735 101 I HA 0.370 4.541 4.170 0.002 0.000 0.310 101 I C 1.267 177.370 176.117 -0.023 0.000 1.270 101 I CA -0.002 61.291 61.300 -0.013 0.000 1.207 101 I CB -1.260 36.747 38.000 0.012 0.000 1.013 101 I HN 0.840 nan 8.210 nan 0.000 0.452 102 G N 2.012 110.785 108.800 -0.045 0.000 2.622 102 G HA2 -0.239 3.723 3.960 0.002 0.000 0.307 102 G HA3 -0.239 3.723 3.960 0.002 0.000 0.307 102 G C 0.815 175.691 174.900 -0.040 0.000 1.226 102 G CA 0.644 45.707 45.100 -0.062 0.000 0.997 102 G HN 1.362 nan 8.290 nan 0.000 0.551 103 G N -0.781 107.997 108.800 -0.038 0.000 2.632 103 G HA2 0.121 4.082 3.960 0.002 0.000 0.322 103 G HA3 0.121 4.082 3.960 0.002 0.000 0.322 103 G C 1.878 176.792 174.900 0.023 0.000 1.326 103 G CA 2.324 47.413 45.100 -0.019 0.000 0.986 103 G HN 2.461 nan 8.290 nan 0.000 0.541 104 G N -0.430 108.447 108.800 0.128 0.000 2.708 104 G HA2 0.219 4.180 3.960 0.002 0.000 0.210 104 G HA3 0.219 4.180 3.960 0.002 0.000 0.210 104 G C 1.625 176.543 174.900 0.030 0.000 1.141 104 G CA 2.096 47.329 45.100 0.223 0.000 0.788 104 G HN 1.783 nan 8.290 nan 0.000 0.531 105 T N -1.795 112.729 114.554 -0.050 0.000 3.100 105 T HA 0.197 4.548 4.350 0.002 0.000 0.253 105 T C 1.551 176.108 174.700 -0.238 0.000 1.118 105 T CA 0.144 62.120 62.100 -0.207 0.000 1.058 105 T CB -0.206 68.579 68.868 -0.139 0.000 0.953 105 T HN 0.388 nan 8.240 nan 0.000 0.515 106 L N 0.442 121.555 121.223 -0.183 0.000 4.312 106 L HA -0.251 4.091 4.340 0.002 0.000 0.427 106 L C 1.493 178.178 176.870 -0.308 0.000 1.149 106 L CA 0.500 55.206 54.840 -0.223 0.000 0.978 106 L CB -2.389 39.540 42.059 -0.217 0.000 1.963 106 L HN 0.675 nan 8.230 nan 0.000 0.970 107 G N -1.028 107.602 108.800 -0.284 0.000 2.155 107 G HA2 -0.287 3.675 3.960 0.002 0.000 0.257 107 G HA3 -0.287 3.675 3.960 0.002 0.000 0.257 107 G C 0.524 175.153 174.900 -0.453 0.000 0.983 107 G CA 0.731 45.646 45.100 -0.309 0.000 0.676 107 G HN 1.062 nan 8.290 nan 0.000 0.528 108 V N -2.752 116.823 119.914 -0.565 0.000 3.548 108 V HA 0.654 4.775 4.120 0.002 0.000 0.279 108 V C 0.862 176.636 176.094 -0.532 0.000 1.446 108 V CA 1.189 63.010 62.300 -0.798 0.000 1.023 108 V CB 0.313 31.255 31.823 -1.469 0.000 0.820 108 V HN 1.405 nan 8.190 nan 0.000 0.438 109 S N 1.009 116.516 115.700 -0.323 0.000 2.709 109 S HA 0.692 5.164 4.470 0.002 0.000 0.302 109 S C -0.659 173.889 174.600 -0.087 0.000 1.127 109 S CA -0.088 58.040 58.200 -0.120 0.000 0.905 109 S CB 2.213 65.370 63.200 -0.071 0.000 1.151 109 S HN 0.519 nan 8.310 nan 0.000 0.510 110 D N 0.139 120.525 120.400 -0.023 0.000 2.478 110 D HA 0.291 4.932 4.640 0.002 0.000 0.274 110 D C 1.153 177.475 176.300 0.038 0.000 1.234 110 D CA -0.323 53.678 54.000 0.001 0.000 1.069 110 D CB -0.884 39.927 40.800 0.018 0.000 1.113 110 D HN 0.436 nan 8.370 nan 0.000 0.571 111 T N -0.823 113.771 114.554 0.067 0.000 2.803 111 T HA -0.101 4.250 4.350 0.002 0.000 0.269 111 T C 1.390 176.222 174.700 0.219 0.000 1.052 111 T CA 1.014 63.190 62.100 0.127 0.000 1.136 111 T CB -0.106 68.808 68.868 0.078 0.000 0.864 111 T HN 0.308 nan 8.240 nan 0.000 0.467 112 K N 0.457 120.956 120.400 0.164 0.000 2.432 112 K HA 0.182 4.504 4.320 0.002 0.000 0.196 112 K C 1.713 178.479 176.600 0.278 0.000 1.038 112 K CA 0.677 57.084 56.287 0.200 0.000 0.986 112 K CB -0.275 32.290 32.500 0.107 0.000 0.782 112 K HN 0.507 nan 8.250 nan 0.000 0.485 113 G N 0.659 109.538 108.800 0.132 0.000 2.141 113 G HA2 -0.230 3.731 3.960 0.002 0.000 0.231 113 G HA3 -0.230 3.731 3.960 0.002 0.000 0.231 113 G C 0.158 175.048 174.900 -0.016 0.000 0.984 113 G CA 0.173 45.195 45.100 -0.130 0.000 0.660 113 G HN 0.545 nan 8.290 nan 0.000 0.525 114 A N -0.533 122.311 122.820 0.040 0.000 2.295 114 A HA 1.053 5.375 4.320 0.002 0.000 0.318 114 A C 0.729 178.379 177.584 0.109 0.000 1.134 114 A CA 0.529 52.599 52.037 0.055 0.000 0.827 114 A CB 1.679 20.699 19.000 0.034 0.000 1.136 114 A HN 2.047 nan 8.150 nan 0.000 0.493 115 G N -0.634 108.258 108.800 0.153 0.000 2.488 115 G HA2 0.466 4.428 3.960 0.002 0.000 0.301 115 G HA3 0.466 4.428 3.960 0.002 0.000 0.301 115 G C -1.618 173.425 174.900 0.238 0.000 1.339 115 G CA -0.617 44.641 45.100 0.264 0.000 0.803 115 G HN 0.972 nan 8.290 nan 0.000 0.482 116 H N -0.131 119.054 119.070 0.193 0.000 2.725 116 H HA 0.623 5.181 4.556 0.002 0.000 0.283 116 H C -0.866 174.582 175.328 0.200 0.000 1.110 116 H CA -0.810 55.280 56.048 0.070 0.000 1.289 116 H CB 0.361 30.148 29.762 0.043 0.000 1.400 116 H HN 0.602 nan 8.280 nan 0.000 0.493 117 F N 1.832 121.768 119.950 -0.024 0.000 2.944 117 F HA 0.489 5.017 4.527 0.002 0.000 0.324 117 F C -2.543 173.228 175.800 -0.049 0.000 1.151 117 F CA -1.042 56.896 58.000 -0.102 0.000 0.883 117 F CB 0.567 39.516 39.000 -0.085 0.000 1.341 117 F HN 0.009 nan 8.300 nan 0.000 0.456 118 V N 0.926 120.884 119.914 0.073 0.000 2.686 118 V HA 0.967 5.088 4.120 0.002 0.000 0.306 118 V C -0.137 176.079 176.094 0.204 0.000 1.065 118 V CA 0.033 62.345 62.300 0.020 0.000 0.894 118 V CB 1.243 33.058 31.823 -0.013 0.000 1.004 118 V HN 1.466 nan 8.190 nan 0.000 0.424 119 G N 2.247 111.191 108.800 0.241 0.000 2.559 119 G HA2 0.623 4.585 3.960 0.002 0.000 0.291 119 G HA3 0.623 4.585 3.960 0.002 0.000 0.291 119 G C -2.044 172.990 174.900 0.223 0.000 1.424 119 G CA -0.507 44.739 45.100 0.245 0.000 0.786 119 G HN 0.571 nan 8.290 nan 0.000 0.485 120 V N 1.093 121.155 119.914 0.247 0.000 2.378 120 V HA 0.491 4.612 4.120 0.002 0.000 0.288 120 V C -0.152 175.879 176.094 -0.105 0.000 1.016 120 V CA -0.718 61.637 62.300 0.092 0.000 0.840 120 V CB 1.002 32.949 31.823 0.207 0.000 0.994 120 V HN 0.931 nan 8.190 nan 0.000 0.431 121 E N 3.863 123.911 120.200 -0.253 0.000 2.214 121 E HA 0.645 4.997 4.350 0.002 0.000 0.274 121 E C -1.509 174.708 176.600 -0.639 0.000 0.977 121 E CA -0.710 55.517 56.400 -0.288 0.000 0.827 121 E CB 1.645 31.291 29.700 -0.090 0.000 1.130 121 E HN 0.443 nan 8.360 nan 0.000 0.394 122 F N 1.629 121.524 119.950 -0.091 0.000 2.371 122 F HA 0.212 4.739 4.527 0.001 0.000 0.343 122 F C -0.115 175.691 175.800 0.009 0.000 1.150 122 F CA -0.930 56.982 58.000 -0.147 0.000 1.220 122 F CB 0.811 39.648 39.000 -0.271 0.000 1.475 122 F HN 0.448 nan 8.300 nan 0.000 0.521 123 D N 1.548 121.925 120.400 -0.038 0.000 2.317 123 D HA 0.079 4.721 4.640 0.002 0.000 0.252 123 D C 1.003 177.326 176.300 0.037 0.000 1.174 123 D CA 0.271 54.215 54.000 -0.092 0.000 0.866 123 D CB 1.355 41.882 40.800 -0.454 0.000 1.127 123 D HN 0.501 nan 8.370 nan 0.000 0.467 124 T N 1.188 115.854 114.554 0.187 0.000 3.176 124 T HA 0.176 4.528 4.350 0.002 0.000 0.263 124 T C -0.103 174.753 174.700 0.261 0.000 1.021 124 T CA -0.494 61.737 62.100 0.219 0.000 0.905 124 T CB -0.340 68.665 68.868 0.228 0.000 1.057 124 T HN 0.339 nan 8.240 nan 0.000 0.558 125 Y N 0.686 121.069 120.300 0.137 0.000 2.442 125 Y HA 0.533 5.085 4.550 0.003 0.000 0.330 125 Y C -0.815 175.200 175.900 0.192 0.000 1.100 125 Y CA -1.200 56.987 58.100 0.146 0.000 1.034 125 Y CB 2.065 40.600 38.460 0.124 0.000 1.285 125 Y HN 0.031 nan 8.280 nan 0.000 0.440 126 S N 4.778 120.210 115.700 -0.447 0.000 2.416 126 S HA 0.285 4.756 4.470 0.002 0.000 0.302 126 S C -0.969 173.572 174.600 -0.098 0.000 1.120 126 S CA -0.386 57.709 58.200 -0.175 0.000 1.067 126 S CB -0.942 62.145 63.200 -0.189 0.000 1.057 126 S HN 0.658 nan 8.310 nan 0.000 0.518 127 N N 2.955 121.780 118.700 0.208 0.000 2.500 127 N HA 0.148 4.889 4.740 0.002 0.000 0.236 127 N C 1.145 176.707 175.510 0.087 0.000 1.022 127 N CA -0.346 52.846 53.050 0.236 0.000 0.935 127 N CB 1.364 40.071 38.487 0.366 0.000 1.147 127 N HN 0.579 nan 8.380 nan 0.000 0.512 128 S N 1.572 117.284 115.700 0.020 0.000 2.400 128 S HA -0.256 4.215 4.470 0.002 0.000 0.232 128 S C 1.605 176.169 174.600 -0.060 0.000 1.025 128 S CA 0.878 59.070 58.200 -0.014 0.000 0.993 128 S CB -0.221 62.969 63.200 -0.017 0.000 0.808 128 S HN 0.725 nan 8.310 nan 0.000 0.478 129 E N 0.689 120.781 120.200 -0.180 0.000 2.333 129 E HA -0.185 4.166 4.350 0.002 0.000 0.198 129 E C 0.480 176.898 176.600 -0.303 0.000 1.007 129 E CA 1.010 57.223 56.400 -0.312 0.000 0.845 129 E CB -0.475 28.919 29.700 -0.510 0.000 0.766 129 E HN 0.743 nan 8.360 nan 0.000 0.507 130 Y N 0.773 121.109 120.300 0.060 0.000 2.584 130 Y HA 0.285 4.836 4.550 0.002 0.000 0.254 130 Y C 0.076 176.004 175.900 0.046 0.000 1.177 130 Y CA -0.993 57.143 58.100 0.059 0.000 1.216 130 Y CB 0.010 38.520 38.460 0.082 0.000 1.172 130 Y HN -0.089 nan 8.280 nan 0.000 0.529 131 N N 0.942 119.715 118.700 0.122 0.000 2.754 131 N HA -0.194 4.547 4.740 0.002 0.000 0.248 131 N C -1.070 174.468 175.510 0.046 0.000 1.093 131 N CA 0.915 54.004 53.050 0.065 0.000 0.699 131 N CB -0.997 37.523 38.487 0.055 0.000 1.016 131 N HN 0.339 nan 8.380 nan 0.000 0.552 132 D N 0.734 121.177 120.400 0.071 0.000 2.414 132 D HA 0.244 4.886 4.640 0.002 0.000 0.242 132 D C -1.780 174.460 176.300 -0.099 0.000 1.129 132 D CA -0.789 53.219 54.000 0.014 0.000 0.885 132 D CB 0.550 41.443 40.800 0.155 0.000 1.198 132 D HN 0.122 nan 8.370 nan 0.000 0.437 133 P HA 0.111 nan 4.420 nan 0.000 0.272 133 P C -1.857 175.386 177.300 -0.094 0.000 1.240 133 P CA -0.899 62.078 63.100 -0.205 0.000 0.791 133 P CB 0.262 31.765 31.700 -0.328 0.000 0.978 134 P HA -0.054 nan 4.420 nan 0.000 0.239 134 P C 0.011 177.320 177.300 0.016 0.000 1.184 134 P CA 1.074 64.162 63.100 -0.019 0.000 0.760 134 P CB -0.026 31.664 31.700 -0.016 0.000 0.884 135 T N -4.049 110.549 114.554 0.073 0.000 2.864 135 T HA 0.385 4.736 4.350 0.002 0.000 0.289 135 T C -0.430 174.449 174.700 0.298 0.000 1.082 135 T CA -0.872 61.306 62.100 0.130 0.000 1.009 135 T CB 0.896 69.832 68.868 0.112 0.000 1.234 135 T HN -0.303 nan 8.240 nan 0.000 0.526 136 D N 1.826 122.370 120.400 0.241 0.000 2.400 136 D HA 0.338 4.979 4.640 0.002 0.000 0.238 136 D C 0.345 176.926 176.300 0.469 0.000 1.157 136 D CA 0.738 54.913 54.000 0.291 0.000 0.889 136 D CB 0.156 41.046 40.800 0.149 0.000 1.199 136 D HN 0.827 nan 8.370 nan 0.000 0.436 137 H N -2.741 116.582 119.070 0.422 0.000 3.003 137 H HA 0.497 5.054 4.556 0.001 0.000 0.327 137 H C -1.625 173.838 175.328 0.225 0.000 1.353 137 H CA -0.945 55.309 56.048 0.344 0.000 1.142 137 H CB -0.038 29.835 29.762 0.185 0.000 1.864 137 H HN 0.107 nan 8.280 nan 0.000 0.529 138 V N 0.338 120.333 119.914 0.135 0.000 2.581 138 V HA 0.745 4.866 4.120 0.002 0.000 0.303 138 V C 0.462 176.546 176.094 -0.017 0.000 1.041 138 V CA 0.110 62.298 62.300 -0.187 0.000 0.907 138 V CB 1.535 33.176 31.823 -0.303 0.000 0.994 138 V HN 1.092 nan 8.190 nan 0.000 0.442 139 G N 3.426 112.177 108.800 -0.082 0.000 2.718 139 G HA2 0.639 4.600 3.960 0.002 0.000 0.295 139 G HA3 0.639 4.600 3.960 0.002 0.000 0.295 139 G C -1.575 173.324 174.900 -0.001 0.000 1.421 139 G CA -0.620 44.496 45.100 0.027 0.000 0.902 139 G HN 0.378 nan 8.290 nan 0.000 0.501 140 I N 1.834 122.425 120.570 0.035 0.000 2.315 140 I HA 0.314 4.485 4.170 0.002 0.000 0.291 140 I C -0.850 175.299 176.117 0.053 0.000 1.006 140 I CA -0.816 60.517 61.300 0.055 0.000 1.265 140 I CB 1.290 39.328 38.000 0.063 0.000 1.387 140 I HN 0.280 nan 8.210 nan 0.000 0.475 141 D N 6.271 126.713 120.400 0.070 0.000 2.344 141 D HA 0.374 5.015 4.640 0.002 0.000 0.239 141 D C -0.431 175.815 176.300 -0.090 0.000 1.064 141 D CA -0.195 53.828 54.000 0.039 0.000 0.829 141 D CB 2.667 43.581 40.800 0.190 0.000 1.129 141 D HN 0.064 nan 8.370 nan 0.000 0.506 142 V N 3.952 123.762 119.914 -0.172 0.000 2.304 142 V HA 0.190 4.311 4.120 0.002 0.000 0.278 142 V C 0.267 176.130 176.094 -0.385 0.000 1.018 142 V CA -0.840 61.312 62.300 -0.247 0.000 0.814 142 V CB 0.715 32.472 31.823 -0.110 0.000 1.021 142 V HN 0.537 nan 8.190 nan 0.000 0.440 143 N N 2.068 120.327 118.700 -0.735 0.000 2.714 143 N HA -0.189 4.553 4.740 0.002 0.000 0.250 143 N C -0.006 175.228 175.510 -0.459 0.000 1.117 143 N CA 1.603 54.255 53.050 -0.663 0.000 0.719 143 N CB -0.663 37.676 38.487 -0.247 0.000 1.081 143 N HN 0.874 nan 8.380 nan 0.000 0.557 144 S N -1.802 113.612 115.700 -0.478 0.000 2.608 144 S HA 0.337 4.808 4.470 0.002 0.000 0.285 144 S C 0.411 175.048 174.600 0.062 0.000 1.108 144 S CA -0.208 57.947 58.200 -0.076 0.000 0.858 144 S CB 0.846 64.010 63.200 -0.059 0.000 1.077 144 S HN 0.339 nan 8.310 nan 0.000 0.450 145 V N 0.149 120.099 119.914 0.061 0.000 3.646 145 V HA 0.384 4.505 4.120 0.002 0.000 0.277 145 V C 0.530 176.635 176.094 0.019 0.000 1.274 145 V CA 0.784 63.089 62.300 0.008 0.000 1.164 145 V CB -0.428 31.272 31.823 -0.206 0.000 0.926 145 V HN 0.736 nan 8.190 nan 0.000 0.442 146 D N 2.030 122.454 120.400 0.040 0.000 2.494 146 D HA 0.208 4.850 4.640 0.002 0.000 0.217 146 D C 0.195 176.527 176.300 0.053 0.000 1.153 146 D CA 0.210 54.260 54.000 0.084 0.000 0.954 146 D CB 0.590 41.445 40.800 0.092 0.000 1.034 146 D HN 0.418 nan 8.370 nan 0.000 0.518 147 S N 1.610 117.350 115.700 0.067 0.000 2.573 147 S HA -0.043 4.429 4.470 0.002 0.000 0.297 147 S C 1.894 176.513 174.600 0.032 0.000 1.280 147 S CA -0.616 57.617 58.200 0.054 0.000 1.061 147 S CB 1.485 64.732 63.200 0.079 0.000 0.812 147 S HN 0.342 nan 8.310 nan 0.000 0.500 148 V N 2.803 122.730 119.914 0.022 0.000 2.515 148 V HA -0.004 4.117 4.120 0.002 0.000 0.250 148 V C 1.003 177.109 176.094 0.020 0.000 1.058 148 V CA 1.551 63.860 62.300 0.014 0.000 1.064 148 V CB -0.509 31.320 31.823 0.010 0.000 0.675 148 V HN 0.800 nan 8.190 nan 0.000 0.461 149 K N -0.181 120.236 120.400 0.028 0.000 2.557 149 K HA 0.456 4.777 4.320 0.002 0.000 0.261 149 K C -1.060 175.564 176.600 0.040 0.000 0.932 149 K CA -0.247 56.057 56.287 0.029 0.000 0.829 149 K CB 2.274 34.792 32.500 0.030 0.000 1.358 149 K HN 0.229 nan 8.250 nan 0.000 0.430 150 T N -1.196 113.381 114.554 0.038 0.000 2.883 150 T HA 0.670 5.022 4.350 0.002 0.000 0.296 150 T C -1.338 173.404 174.700 0.070 0.000 1.117 150 T CA -0.817 61.322 62.100 0.065 0.000 1.006 150 T CB 1.782 70.669 68.868 0.033 0.000 1.191 150 T HN 0.323 nan 8.240 nan 0.000 0.508 151 V N 1.670 121.652 119.914 0.115 0.000 2.808 151 V HA 0.629 4.751 4.120 0.002 0.000 0.308 151 V C -2.904 173.314 176.094 0.207 0.000 1.099 151 V CA -2.384 59.991 62.300 0.124 0.000 0.920 151 V CB 2.248 34.132 31.823 0.101 0.000 1.014 151 V HN 0.868 nan 8.190 nan 0.000 0.425 152 P HA 0.235 nan 4.420 nan 0.000 0.267 152 P C -1.505 176.015 177.300 0.367 0.000 1.200 152 P CA 0.467 63.717 63.100 0.250 0.000 0.772 152 P CB 0.335 32.132 31.700 0.162 0.000 0.855 153 W N 2.681 124.069 121.300 0.147 0.000 2.961 153 W HA 0.534 5.198 4.660 0.006 0.000 0.368 153 W C -1.908 174.689 176.519 0.130 0.000 1.213 153 W CA -0.411 57.021 57.345 0.145 0.000 1.173 153 W CB 1.220 30.792 29.460 0.186 0.000 1.487 153 W HN 0.200 nan 8.180 nan 0.000 0.585 154 N N 1.587 119.848 118.700 -0.732 0.000 2.500 154 N HA 0.327 5.069 4.740 0.002 0.000 0.291 154 N C -1.985 172.836 175.510 -1.148 0.000 1.092 154 N CA -0.272 52.382 53.050 -0.660 0.000 0.890 154 N CB 2.110 40.406 38.487 -0.318 0.000 1.466 154 N HN 0.334 nan 8.380 nan 0.000 0.507 155 S N 2.672 117.838 115.700 -0.891 0.000 2.465 155 S HA 0.443 4.914 4.470 0.002 0.000 0.279 155 S C -0.638 173.778 174.600 -0.307 0.000 1.201 155 S CA -0.448 57.328 58.200 -0.707 0.000 1.053 155 S CB 0.070 63.071 63.200 -0.332 0.000 0.953 155 S HN 0.335 nan 8.310 nan 0.000 0.488 156 V N 5.355 125.139 119.914 -0.218 0.000 2.350 156 V HA 0.334 4.455 4.120 0.002 0.000 0.276 156 V C 0.615 176.682 176.094 -0.046 0.000 1.028 156 V CA -0.731 61.503 62.300 -0.111 0.000 0.860 156 V CB 1.354 33.119 31.823 -0.096 0.000 0.990 156 V HN 0.915 nan 8.190 nan 0.000 0.453 157 S N 4.264 119.946 115.700 -0.031 0.000 2.546 157 S HA 0.356 4.827 4.470 0.002 0.000 0.290 157 S C 1.386 175.984 174.600 -0.004 0.000 1.262 157 S CA 0.937 59.132 58.200 -0.009 0.000 1.083 157 S CB -0.229 62.967 63.200 -0.008 0.000 0.859 157 S HN 1.833 nan 8.310 nan 0.000 0.495 158 G N 2.966 111.770 108.800 0.007 0.000 2.179 158 G HA2 -0.151 3.810 3.960 0.002 0.000 0.260 158 G HA3 -0.151 3.810 3.960 0.002 0.000 0.260 158 G C 0.208 175.109 174.900 0.002 0.000 0.977 158 G CA 0.102 45.206 45.100 0.006 0.000 0.641 158 G HN 1.423 nan 8.290 nan 0.000 0.533 159 A N 0.001 122.819 122.820 -0.002 0.000 2.331 159 A HA 0.722 5.043 4.320 0.002 0.000 0.283 159 A C 0.417 177.980 177.584 -0.035 0.000 1.142 159 A CA 0.009 52.035 52.037 -0.018 0.000 0.812 159 A CB 1.284 20.268 19.000 -0.027 0.000 1.074 159 A HN 1.085 nan 8.150 nan 0.000 0.497 160 V N 3.769 123.649 119.914 -0.057 0.000 2.432 160 V HA 0.277 4.398 4.120 0.002 0.000 0.271 160 V C 0.064 176.048 176.094 -0.184 0.000 1.046 160 V CA -0.175 62.063 62.300 -0.104 0.000 0.945 160 V CB 0.943 32.728 31.823 -0.064 0.000 0.992 160 V HN 0.599 nan 8.190 nan 0.000 0.471 161 V N 5.926 125.603 119.914 -0.394 0.000 2.547 161 V HA 0.484 4.605 4.120 0.002 0.000 0.299 161 V C 0.027 175.801 176.094 -0.533 0.000 1.040 161 V CA -0.972 61.031 62.300 -0.495 0.000 0.913 161 V CB 1.826 33.177 31.823 -0.786 0.000 0.992 161 V HN 0.807 nan 8.190 nan 0.000 0.449 162 K N 2.928 123.132 120.400 -0.327 0.000 2.221 162 K HA 0.813 5.135 4.320 0.002 0.000 0.258 162 K C -1.434 174.982 176.600 -0.306 0.000 0.944 162 K CA -0.652 55.467 56.287 -0.279 0.000 0.823 162 K CB 2.382 34.786 32.500 -0.160 0.000 1.113 162 K HN 0.430 nan 8.250 nan 0.000 0.431 163 V N 1.614 121.254 119.914 -0.457 0.000 2.735 163 V HA 0.448 4.569 4.120 0.002 0.000 0.310 163 V C -0.663 175.150 176.094 -0.468 0.000 1.061 163 V CA -0.753 61.254 62.300 -0.490 0.000 0.913 163 V CB 2.299 33.656 31.823 -0.777 0.000 1.005 163 V HN 0.809 nan 8.190 nan 0.000 0.428 164 T N 3.081 117.495 114.554 -0.234 0.000 2.879 164 T HA 0.662 5.013 4.350 0.002 0.000 0.290 164 T C -0.793 173.880 174.700 -0.045 0.000 0.993 164 T CA -0.441 61.579 62.100 -0.134 0.000 0.975 164 T CB 1.717 70.537 68.868 -0.081 0.000 0.981 164 T HN 0.389 nan 8.240 nan 0.000 0.439 165 V N 4.474 124.400 119.914 0.019 0.000 2.604 165 V HA 0.625 4.747 4.120 0.002 0.000 0.305 165 V C -0.529 175.602 176.094 0.063 0.000 1.043 165 V CA -0.846 61.519 62.300 0.107 0.000 0.888 165 V CB 1.821 33.807 31.823 0.271 0.000 0.995 165 V HN 0.808 nan 8.190 nan 0.000 0.429 166 I N 4.225 124.792 120.570 -0.006 0.000 2.499 166 I HA 0.424 4.595 4.170 0.002 0.000 0.288 166 I C -1.611 174.394 176.117 -0.187 0.000 1.048 166 I CA -0.717 60.515 61.300 -0.113 0.000 1.062 166 I CB 2.146 40.091 38.000 -0.092 0.000 1.238 166 I HN 0.660 nan 8.210 nan 0.000 0.426 167 Y N 5.345 125.309 120.300 -0.560 0.000 2.326 167 Y HA 0.377 4.928 4.550 0.002 0.000 0.331 167 Y C -0.713 174.991 175.900 -0.327 0.000 0.962 167 Y CA -0.821 56.955 58.100 -0.540 0.000 1.167 167 Y CB 1.288 39.116 38.460 -1.052 0.000 1.148 167 Y HN 0.541 nan 8.280 nan 0.000 0.463 168 D N 3.339 123.342 120.400 -0.662 0.000 2.359 168 D HA 0.160 4.801 4.640 0.002 0.000 0.230 168 D C 0.933 176.880 176.300 -0.589 0.000 1.118 168 D CA 0.229 53.956 54.000 -0.454 0.000 0.844 168 D CB 1.332 41.955 40.800 -0.294 0.000 1.059 168 D HN 0.595 nan 8.370 nan 0.000 0.493 169 S N 2.327 117.846 115.700 -0.301 0.000 2.365 169 S HA -0.263 4.208 4.470 0.002 0.000 0.225 169 S C 1.820 176.346 174.600 -0.124 0.000 1.039 169 S CA 1.407 59.535 58.200 -0.120 0.000 1.033 169 S CB -0.583 62.661 63.200 0.075 0.000 0.887 169 S HN 0.432 nan 8.310 nan 0.000 0.447 170 S N 2.308 117.943 115.700 -0.108 0.000 2.369 170 S HA -0.156 4.315 4.470 0.002 0.000 0.225 170 S C 2.324 176.865 174.600 -0.098 0.000 1.043 170 S CA 2.029 60.181 58.200 -0.080 0.000 1.074 170 S CB -1.432 61.727 63.200 -0.069 0.000 0.962 170 S HN 0.951 nan 8.310 nan 0.000 0.433 171 T N -1.109 113.359 114.554 -0.143 0.000 3.081 171 T HA 0.224 4.575 4.350 0.002 0.000 0.255 171 T C 0.435 175.041 174.700 -0.157 0.000 1.113 171 T CA 0.329 62.351 62.100 -0.130 0.000 1.082 171 T CB -0.484 68.309 68.868 -0.126 0.000 0.939 171 T HN 0.392 nan 8.240 nan 0.000 0.506 172 K N 1.311 121.547 120.400 -0.272 0.000 3.125 172 K HA -0.117 4.204 4.320 0.002 0.000 0.268 172 K C -0.775 175.675 176.600 -0.250 0.000 1.078 172 K CA 0.575 56.690 56.287 -0.286 0.000 0.775 172 K CB -2.377 30.117 32.500 -0.011 0.000 1.253 172 K HN 0.465 nan 8.250 nan 0.000 0.486 173 T N 1.003 115.322 114.554 -0.391 0.000 2.794 173 T HA 0.501 4.853 4.350 0.002 0.000 0.280 173 T C -0.495 174.105 174.700 -0.167 0.000 0.987 173 T CA -0.743 61.244 62.100 -0.188 0.000 0.993 173 T CB 1.446 70.227 68.868 -0.146 0.000 0.939 173 T HN 0.216 nan 8.240 nan 0.000 0.449 174 L N 4.072 125.332 121.223 0.061 0.000 2.298 174 L HA 0.597 4.939 4.340 0.002 0.000 0.284 174 L C -0.378 176.545 176.870 0.089 0.000 1.013 174 L CA -0.095 54.848 54.840 0.171 0.000 0.824 174 L CB 0.968 43.211 42.059 0.308 0.000 1.221 174 L HN 0.688 nan 8.230 nan 0.000 0.418 175 S N 4.010 119.740 115.700 0.050 0.000 2.482 175 S HA 0.868 5.339 4.470 0.002 0.000 0.303 175 S C -0.692 173.943 174.600 0.058 0.000 1.091 175 S CA -0.822 57.400 58.200 0.037 0.000 1.057 175 S CB 1.867 65.065 63.200 -0.002 0.000 1.031 175 S HN 0.344 nan 8.310 nan 0.000 0.485 176 V N 1.292 121.243 119.914 0.062 0.000 2.604 176 V HA 0.858 4.980 4.120 0.002 0.000 0.305 176 V C -0.225 175.895 176.094 0.043 0.000 1.043 176 V CA -0.779 61.563 62.300 0.070 0.000 0.888 176 V CB 1.635 33.517 31.823 0.098 0.000 0.995 176 V HN 1.151 nan 8.190 nan 0.000 0.429 177 A N 4.173 127.008 122.820 0.025 0.000 2.332 177 A HA 0.815 5.137 4.320 0.002 0.000 0.300 177 A C -0.921 176.665 177.584 0.004 0.000 1.153 177 A CA -0.496 51.549 52.037 0.014 0.000 0.764 177 A CB 1.367 20.365 19.000 -0.003 0.000 1.174 177 A HN 0.688 nan 8.150 nan 0.000 0.467 178 V N 2.642 122.575 119.914 0.033 0.000 2.347 178 V HA 0.401 4.523 4.120 0.002 0.000 0.280 178 V C 0.200 176.329 176.094 0.057 0.000 1.021 178 V CA -0.290 62.031 62.300 0.035 0.000 0.847 178 V CB 1.391 33.250 31.823 0.059 0.000 0.990 178 V HN 0.836 nan 8.190 nan 0.000 0.444 179 T N 5.249 119.809 114.554 0.009 0.000 2.762 179 T HA 0.278 4.629 4.350 0.002 0.000 0.303 179 T C 0.399 175.123 174.700 0.040 0.000 0.977 179 T CA -0.347 61.765 62.100 0.020 0.000 0.961 179 T CB -0.065 68.790 68.868 -0.022 0.000 0.944 179 T HN 0.580 nan 8.240 nan 0.000 0.481 180 N N 2.113 120.875 118.700 0.103 0.000 2.288 180 N HA 0.011 4.752 4.740 0.002 0.000 0.237 180 N C 1.252 176.781 175.510 0.031 0.000 1.311 180 N CA -0.289 52.826 53.050 0.109 0.000 0.909 180 N CB 0.603 39.170 38.487 0.134 0.000 1.167 180 N HN 0.569 nan 8.380 nan 0.000 0.476 181 D N 0.071 120.478 120.400 0.012 0.000 2.117 181 D HA -0.141 4.500 4.640 0.002 0.000 0.197 181 D C 1.261 177.558 176.300 -0.004 0.000 0.987 181 D CA 1.362 55.356 54.000 -0.010 0.000 0.829 181 D CB -0.184 40.604 40.800 -0.020 0.000 0.961 181 D HN 0.733 nan 8.370 nan 0.000 0.460 182 N N -1.724 116.977 118.700 0.001 0.000 2.571 182 N HA 0.026 4.768 4.740 0.002 0.000 0.189 182 N C 1.345 176.860 175.510 0.009 0.000 1.154 182 N CA 0.766 53.818 53.050 0.003 0.000 0.907 182 N CB 0.408 38.896 38.487 0.002 0.000 0.977 182 N HN 0.250 nan 8.380 nan 0.000 0.449 183 G N 0.191 108.999 108.800 0.014 0.000 2.279 183 G HA2 -0.244 3.717 3.960 0.002 0.000 0.223 183 G HA3 -0.244 3.717 3.960 0.002 0.000 0.223 183 G C -0.502 174.414 174.900 0.026 0.000 1.015 183 G CA 0.069 45.178 45.100 0.015 0.000 0.621 183 G HN 0.438 nan 8.290 nan 0.000 0.506 184 D N 1.559 121.981 120.400 0.038 0.000 2.399 184 D HA 0.485 5.126 4.640 0.002 0.000 0.241 184 D C 1.160 177.504 176.300 0.073 0.000 1.133 184 D CA 0.658 54.690 54.000 0.052 0.000 0.890 184 D CB 1.000 41.837 40.800 0.061 0.000 1.201 184 D HN 0.851 nan 8.370 nan 0.000 0.432 185 I N -2.295 118.317 120.570 0.070 0.000 2.648 185 I HA 0.553 4.725 4.170 0.002 0.000 0.304 185 I C -0.373 175.806 176.117 0.102 0.000 1.009 185 I CA -0.630 60.717 61.300 0.078 0.000 1.114 185 I CB 2.097 40.125 38.000 0.047 0.000 1.293 185 I HN -0.043 nan 8.210 nan 0.000 0.449 186 T N 2.813 117.438 114.554 0.120 0.000 2.848 186 T HA 0.593 4.945 4.350 0.002 0.000 0.285 186 T C -0.222 174.527 174.700 0.081 0.000 0.995 186 T CA -0.585 61.593 62.100 0.130 0.000 0.970 186 T CB 1.646 70.639 68.868 0.209 0.000 0.976 186 T HN 0.907 nan 8.240 nan 0.000 0.441 187 T N 0.757 115.351 114.554 0.067 0.000 2.907 187 T HA 0.858 5.210 4.350 0.002 0.000 0.292 187 T C -0.704 174.023 174.700 0.045 0.000 1.043 187 T CA -0.891 61.237 62.100 0.047 0.000 1.003 187 T CB 1.667 70.557 68.868 0.035 0.000 1.084 187 T HN 0.662 nan 8.240 nan 0.000 0.483 188 I N 0.651 121.244 120.570 0.038 0.000 2.775 188 I HA 0.708 4.879 4.170 0.002 0.000 0.295 188 I C -1.690 174.450 176.117 0.039 0.000 1.287 188 I CA -0.878 60.444 61.300 0.037 0.000 1.029 188 I CB 1.754 39.773 38.000 0.031 0.000 1.282 188 I HN 1.194 nan 8.210 nan 0.000 0.426 189 A N 5.153 127.995 122.820 0.036 0.000 2.539 189 A HA 0.872 5.193 4.320 0.002 0.000 0.296 189 A C -1.517 176.090 177.584 0.037 0.000 1.073 189 A CA -0.439 51.620 52.037 0.036 0.000 0.700 189 A CB 2.120 21.131 19.000 0.019 0.000 1.296 189 A HN 0.627 nan 8.150 nan 0.000 0.405 190 Q N 0.240 120.068 119.800 0.047 0.000 2.438 190 Q HA 0.503 4.844 4.340 0.002 0.000 0.272 190 Q C -2.171 173.863 176.000 0.056 0.000 0.994 190 Q CA -0.410 55.421 55.803 0.047 0.000 0.887 190 Q CB 1.952 30.724 28.738 0.056 0.000 1.432 190 Q HN 0.833 nan 8.270 nan 0.000 0.392 191 V N 3.626 123.563 119.914 0.039 0.000 2.455 191 V HA 0.561 4.683 4.120 0.002 0.000 0.273 191 V C -0.569 175.570 176.094 0.074 0.000 1.045 191 V CA -0.201 62.124 62.300 0.042 0.000 0.976 191 V CB 1.082 32.912 31.823 0.012 0.000 0.993 191 V HN 0.607 nan 8.190 nan 0.000 0.475 192 V N 4.092 124.090 119.914 0.141 0.000 2.569 192 V HA 0.349 4.471 4.120 0.002 0.000 0.301 192 V C -0.475 175.737 176.094 0.196 0.000 1.044 192 V CA -0.781 61.607 62.300 0.148 0.000 0.874 192 V CB 2.095 34.018 31.823 0.166 0.000 1.002 192 V HN 0.802 nan 8.190 nan 0.000 0.424 193 D N 4.134 124.595 120.400 0.102 0.000 2.453 193 D HA 0.299 4.940 4.640 0.002 0.000 0.223 193 D C 1.143 177.467 176.300 0.039 0.000 1.183 193 D CA -0.040 54.008 54.000 0.079 0.000 0.933 193 D CB 1.013 41.816 40.800 0.004 0.000 1.038 193 D HN 0.464 nan 8.370 nan 0.000 0.513 194 L N 3.020 124.286 121.223 0.071 0.000 2.079 194 L HA -0.176 4.165 4.340 0.002 0.000 0.210 194 L C 2.387 179.230 176.870 -0.044 0.000 1.081 194 L CA 1.007 55.855 54.840 0.014 0.000 0.752 194 L CB -0.295 41.757 42.059 -0.012 0.000 0.896 194 L HN 0.383 nan 8.230 nan 0.000 0.433 195 K N 0.457 120.715 120.400 -0.237 0.000 2.152 195 K HA -0.177 4.145 4.320 0.002 0.000 0.206 195 K C 1.909 178.189 176.600 -0.533 0.000 1.048 195 K CA 1.405 57.203 56.287 -0.815 0.000 0.933 195 K CB 0.014 31.988 32.500 -0.876 0.000 0.721 195 K HN 0.305 nan 8.250 nan 0.000 0.447 196 A N 0.113 122.788 122.820 -0.241 0.000 2.147 196 A HA 0.055 4.377 4.320 0.002 0.000 0.211 196 A C 1.463 179.035 177.584 -0.020 0.000 1.160 196 A CA 0.439 52.399 52.037 -0.128 0.000 0.781 196 A CB 0.167 19.108 19.000 -0.098 0.000 0.842 196 A HN 0.091 nan 8.150 nan 0.000 0.475 197 K N -0.961 119.450 120.400 0.018 0.000 2.370 197 K HA 0.414 4.735 4.320 0.002 0.000 0.194 197 K C -0.026 176.694 176.600 0.201 0.000 1.070 197 K CA 0.355 56.691 56.287 0.081 0.000 0.998 197 K CB 0.301 32.821 32.500 0.034 0.000 0.911 197 K HN 0.402 nan 8.250 nan 0.000 0.533 198 L N 1.892 123.225 121.223 0.184 0.000 2.333 198 L HA 0.419 4.761 4.340 0.002 0.000 0.263 198 L C -2.404 174.695 176.870 0.382 0.000 1.014 198 L CA -2.215 52.740 54.840 0.193 0.000 0.820 198 L CB 2.461 44.548 42.059 0.047 0.000 1.352 198 L HN -0.142 nan 8.230 nan 0.000 0.421 199 P HA 0.153 nan 4.420 nan 0.000 0.279 199 P C -0.182 177.098 177.300 -0.034 0.000 1.282 199 P CA -0.328 62.898 63.100 0.209 0.000 0.788 199 P CB 0.882 32.623 31.700 0.070 0.000 1.139 200 E N -0.147 119.720 120.200 -0.555 0.000 2.085 200 E HA -0.155 4.197 4.350 0.002 0.000 0.194 200 E C 0.367 176.729 176.600 -0.397 0.000 0.994 200 E CA 1.254 57.076 56.400 -0.964 0.000 0.801 200 E CB -0.100 29.025 29.700 -0.958 0.000 0.743 200 E HN 0.376 nan 8.360 nan 0.000 0.453 201 R N 0.690 121.048 120.500 -0.236 0.000 2.338 201 R HA 0.356 4.697 4.340 0.002 0.000 0.317 201 R C -0.440 175.791 176.300 -0.116 0.000 0.968 201 R CA -0.467 55.553 56.100 -0.133 0.000 0.849 201 R CB 1.877 32.112 30.300 -0.110 0.000 1.128 201 R HN -0.061 nan 8.270 nan 0.000 0.448 202 V N -1.348 118.497 119.914 -0.114 0.000 3.167 202 V HA 0.657 4.778 4.120 0.002 0.000 0.310 202 V C -0.848 175.120 176.094 -0.209 0.000 1.207 202 V CA -1.161 61.019 62.300 -0.200 0.000 1.059 202 V CB 2.459 34.090 31.823 -0.319 0.000 1.079 202 V HN 0.615 nan 8.190 nan 0.000 0.446 203 K N 0.586 120.795 120.400 -0.318 0.000 2.422 203 K HA 0.685 5.006 4.320 0.002 0.000 0.251 203 K C -1.935 174.359 176.600 -0.510 0.000 0.933 203 K CA -0.324 55.812 56.287 -0.252 0.000 0.798 203 K CB 2.400 34.792 32.500 -0.180 0.000 1.238 203 K HN 0.597 nan 8.250 nan 0.000 0.428 204 F N 0.181 119.942 119.950 -0.315 0.000 2.470 204 F HA 0.696 5.224 4.527 0.002 0.000 0.329 204 F C 0.923 176.382 175.800 -0.568 0.000 1.072 204 F CA -0.021 57.683 58.000 -0.494 0.000 0.989 204 F CB 2.236 41.084 39.000 -0.254 0.000 1.193 204 F HN 0.675 nan 8.300 nan 0.000 0.481 205 G N 0.778 108.990 108.800 -0.979 0.000 2.342 205 G HA2 0.508 4.469 3.960 0.002 0.000 0.297 205 G HA3 0.508 4.469 3.960 0.002 0.000 0.297 205 G C -2.213 171.876 174.900 -1.351 0.000 1.313 205 G CA -0.829 43.627 45.100 -1.074 0.000 0.830 205 G HN 0.295 nan 8.290 nan 0.000 0.506 206 F N -0.060 119.632 119.950 -0.430 0.000 2.579 206 F HA 0.877 5.405 4.527 0.002 0.000 0.324 206 F C 0.587 176.440 175.800 0.089 0.000 1.058 206 F CA -0.748 57.149 58.000 -0.172 0.000 0.944 206 F CB 2.630 41.439 39.000 -0.320 0.000 1.245 206 F HN 0.582 nan 8.300 nan 0.000 0.477 207 S N 0.724 116.562 115.700 0.230 0.000 2.537 207 S HA 0.905 5.377 4.470 0.002 0.000 0.270 207 S C -1.611 172.916 174.600 -0.122 0.000 1.142 207 S CA -0.264 57.941 58.200 0.008 0.000 0.870 207 S CB 1.440 64.517 63.200 -0.205 0.000 1.112 207 S HN 1.172 nan 8.310 nan 0.000 0.466 208 A N 1.920 124.613 122.820 -0.212 0.000 2.587 208 A HA 0.962 5.283 4.320 0.002 0.000 0.293 208 A C -0.582 176.792 177.584 -0.350 0.000 1.087 208 A CA -0.246 51.559 52.037 -0.386 0.000 0.692 208 A CB 1.452 20.081 19.000 -0.618 0.000 1.291 208 A HN 1.883 nan 8.150 nan 0.000 0.407 209 S N -0.694 114.779 115.700 -0.377 0.000 2.625 209 S HA 0.933 5.404 4.470 0.002 0.000 0.271 209 S C -0.170 174.364 174.600 -0.110 0.000 1.161 209 S CA -0.161 57.916 58.200 -0.206 0.000 0.820 209 S CB 1.219 64.325 63.200 -0.158 0.000 1.137 209 S HN 2.280 nan 8.310 nan 0.000 0.470 210 G N -0.020 108.743 108.800 -0.060 0.000 2.866 210 G HA2 0.782 4.744 3.960 0.002 0.000 0.289 210 G HA3 0.782 4.744 3.960 0.002 0.000 0.289 210 G C -0.460 174.407 174.900 -0.054 0.000 1.396 210 G CA -0.169 44.913 45.100 -0.029 0.000 0.848 210 G HN 1.494 nan 8.290 nan 0.000 0.515 211 S N -1.484 114.179 115.700 -0.060 0.000 3.379 211 S HA 0.501 4.973 4.470 0.002 0.000 0.273 211 S C 1.308 175.884 174.600 -0.040 0.000 1.027 211 S CA -0.248 57.919 58.200 -0.055 0.000 1.098 211 S CB 0.570 63.724 63.200 -0.075 0.000 1.317 211 S HN 0.620 nan 8.310 nan 0.000 0.715 212 L N 0.279 121.494 121.223 -0.013 0.000 2.084 212 L HA 0.323 4.665 4.340 0.002 0.000 0.202 212 L C 2.158 179.090 176.870 0.102 0.000 1.074 212 L CA 1.555 56.411 54.840 0.026 0.000 0.757 212 L CB -0.825 41.252 42.059 0.029 0.000 0.918 212 L HN 0.868 nan 8.230 nan 0.000 0.444 213 G N -1.105 107.753 108.800 0.097 0.000 2.838 213 G HA2 0.112 4.073 3.960 0.002 0.000 0.210 213 G HA3 0.112 4.073 3.960 0.002 0.000 0.210 213 G C 0.638 175.663 174.900 0.208 0.000 1.153 213 G CA 0.420 45.632 45.100 0.185 0.000 0.778 213 G HN 0.445 nan 8.290 nan 0.000 0.539 214 G N 0.341 109.177 108.800 0.059 0.000 2.384 214 G HA2 0.646 4.608 3.960 0.002 0.000 0.316 214 G HA3 0.646 4.608 3.960 0.002 0.000 0.316 214 G C -0.597 174.295 174.900 -0.013 0.000 1.160 214 G CA -0.662 44.450 45.100 0.020 0.000 0.936 214 G HN 0.251 nan 8.290 nan 0.000 0.455 215 R N 1.243 121.738 120.500 -0.009 0.000 2.643 215 R HA 0.580 4.921 4.340 0.002 0.000 0.269 215 R C -0.911 175.355 176.300 -0.055 0.000 1.037 215 R CA -0.900 55.140 56.100 -0.100 0.000 0.894 215 R CB 2.460 32.524 30.300 -0.392 0.000 1.238 215 R HN 0.782 nan 8.270 nan 0.000 0.459 216 Q N 1.415 121.155 119.800 -0.099 0.000 2.756 216 Q HA 0.395 4.736 4.340 0.002 0.000 0.295 216 Q C -1.368 174.451 176.000 -0.301 0.000 0.903 216 Q CA -0.941 54.758 55.803 -0.172 0.000 0.768 216 Q CB 1.216 29.839 28.738 -0.191 0.000 1.472 216 Q HN 0.507 nan 8.270 nan 0.000 0.416 217 I N 2.038 122.462 120.570 -0.243 0.000 2.416 217 I HA 0.223 4.394 4.170 0.002 0.000 0.288 217 I C -0.734 175.209 176.117 -0.290 0.000 1.051 217 I CA -0.298 60.892 61.300 -0.183 0.000 1.375 217 I CB 0.298 38.254 38.000 -0.073 0.000 1.407 217 I HN 0.510 nan 8.210 nan 0.000 0.516 218 H N 6.672 125.742 119.070 0.001 0.000 2.638 218 H HA 0.576 5.133 4.556 0.002 0.000 0.317 218 H C -0.810 174.510 175.328 -0.013 0.000 1.006 218 H CA -0.443 55.602 56.048 -0.004 0.000 1.222 218 H CB 1.072 30.811 29.762 -0.038 0.000 1.419 218 H HN 0.390 nan 8.280 nan 0.000 0.489 219 L N 3.949 125.236 121.223 0.107 0.000 2.346 219 L HA 0.477 4.818 4.340 0.002 0.000 0.274 219 L C -0.690 176.206 176.870 0.043 0.000 1.007 219 L CA -0.991 53.887 54.840 0.063 0.000 0.818 219 L CB 1.912 44.014 42.059 0.072 0.000 1.284 219 L HN 0.505 nan 8.230 nan 0.000 0.424 220 I N 2.441 122.982 120.570 -0.047 0.000 2.362 220 I HA 0.354 4.526 4.170 0.002 0.000 0.289 220 I C 0.670 176.845 176.117 0.097 0.000 0.994 220 I CA -0.166 61.058 61.300 -0.126 0.000 1.158 220 I CB 1.670 39.383 38.000 -0.478 0.000 1.315 220 I HN 0.706 nan 8.210 nan 0.000 0.451 221 R N 2.937 123.556 120.500 0.198 0.000 2.167 221 R HA 0.183 4.524 4.340 0.002 0.000 0.201 221 R C 0.188 176.722 176.300 0.389 0.000 1.024 221 R CA 0.358 56.624 56.100 0.277 0.000 1.053 221 R CB 0.404 30.800 30.300 0.161 0.000 0.987 221 R HN 0.767 nan 8.270 nan 0.000 0.493 222 S N -1.488 114.465 115.700 0.422 0.000 2.588 222 S HA 0.535 5.006 4.470 0.002 0.000 0.269 222 S C -2.094 172.917 174.600 0.684 0.000 1.157 222 S CA -0.989 57.471 58.200 0.434 0.000 0.824 222 S CB 2.124 65.476 63.200 0.253 0.000 1.126 222 S HN 0.254 nan 8.310 nan 0.000 0.464 223 W N 1.808 123.390 121.300 0.469 0.000 4.020 223 W HA 0.612 5.273 4.660 0.002 0.000 0.293 223 W C -1.499 175.290 176.519 0.450 0.000 1.236 223 W CA -0.325 57.375 57.345 0.592 0.000 1.265 223 W CB 1.228 31.217 29.460 0.882 0.000 1.248 223 W HN 1.241 nan 8.180 nan 0.000 0.501 224 S N 4.451 120.326 115.700 0.290 0.000 2.568 224 S HA 0.914 5.386 4.470 0.002 0.000 0.293 224 S C -1.470 172.914 174.600 -0.359 0.000 1.089 224 S CA -0.625 57.477 58.200 -0.163 0.000 0.945 224 S CB 2.832 65.988 63.200 -0.074 0.000 1.077 224 S HN 0.715 nan 8.310 nan 0.000 0.485 225 F N 0.372 119.705 119.950 -1.028 0.000 2.650 225 F HA 0.655 5.183 4.527 0.002 0.000 0.310 225 F C -1.483 173.837 175.800 -0.801 0.000 1.112 225 F CA 0.018 57.419 58.000 -0.999 0.000 0.986 225 F CB 1.988 39.955 39.000 -1.722 0.000 1.285 225 F HN 0.767 nan 8.300 nan 0.000 0.440 226 T N 3.318 117.269 114.554 -1.005 0.000 3.071 226 T HA 0.585 4.936 4.350 0.002 0.000 0.311 226 T C -1.412 172.863 174.700 -0.708 0.000 1.042 226 T CA -0.811 60.908 62.100 -0.634 0.000 1.028 226 T CB 1.515 70.175 68.868 -0.345 0.000 1.068 226 T HN 0.710 nan 8.240 nan 0.000 0.451 227 S N 1.585 117.048 115.700 -0.395 0.000 2.548 227 S HA 0.871 5.343 4.470 0.002 0.000 0.286 227 S C -0.888 173.712 174.600 -0.001 0.000 1.098 227 S CA -0.784 57.331 58.200 -0.142 0.000 0.930 227 S CB 2.066 65.283 63.200 0.027 0.000 1.070 227 S HN 0.525 nan 8.310 nan 0.000 0.480 228 T N 2.831 117.416 114.554 0.052 0.000 2.937 228 T HA 0.528 4.880 4.350 0.002 0.000 0.297 228 T C -1.363 173.395 174.700 0.097 0.000 0.991 228 T CA -0.441 61.692 62.100 0.056 0.000 0.990 228 T CB 1.184 70.063 68.868 0.019 0.000 0.991 228 T HN 0.683 nan 8.240 nan 0.000 0.440 229 L N 4.679 125.963 121.223 0.100 0.000 2.313 229 L HA 0.599 4.940 4.340 0.002 0.000 0.283 229 L C -0.747 176.174 176.870 0.085 0.000 1.013 229 L CA -0.817 54.093 54.840 0.116 0.000 0.816 229 L CB 0.713 42.851 42.059 0.131 0.000 1.236 229 L HN 0.516 nan 8.230 nan 0.000 0.419 230 I N 4.485 125.104 120.570 0.082 0.000 2.421 230 I HA 0.116 4.287 4.170 0.002 0.000 0.291 230 I C 0.491 176.647 176.117 0.065 0.000 1.089 230 I CA 0.132 61.469 61.300 0.062 0.000 1.354 230 I CB 0.433 38.466 38.000 0.054 0.000 1.413 230 I HN 0.698 nan 8.210 nan 0.000 0.513 231 T N 2.014 116.600 114.554 0.053 0.000 3.471 231 T HA 0.468 4.820 4.350 0.002 0.000 0.355 231 T C 0.272 174.996 174.700 0.040 0.000 1.775 231 T CA -0.553 61.576 62.100 0.049 0.000 1.305 231 T CB 0.456 69.350 68.868 0.043 0.000 1.171 231 T HN 0.703 nan 8.240 nan 0.000 0.776 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.351 4.350 0.002 0.000 0.228 232 T CA 0.000 62.121 62.100 0.034 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