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 1cq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N 1.699 121.924 120.200 0.043 0.000 2.114 2 E HA 0.640 4.959 4.350 -0.053 0.000 0.266 2 E C -0.821 175.813 176.600 0.058 0.000 0.896 2 E CA -0.187 56.242 56.400 0.049 0.000 0.750 2 E CB 1.138 30.872 29.700 0.056 0.000 1.121 2 E HN 0.566 nan 8.360 nan 0.000 0.413 3 T N 2.876 117.459 114.554 0.049 0.000 2.863 3 T HA 0.447 4.765 4.350 -0.053 0.000 0.285 3 T C -0.959 173.780 174.700 0.066 0.000 1.009 3 T CA -0.568 61.560 62.100 0.047 0.000 0.989 3 T CB 1.621 70.496 68.868 0.013 0.000 1.004 3 T HN 0.223 nan 8.240 nan 0.000 0.455 4 V N 2.988 122.957 119.914 0.093 0.000 2.531 4 V HA 0.831 4.919 4.120 -0.053 0.000 0.301 4 V C -0.391 175.763 176.094 0.099 0.000 1.034 4 V CA -0.670 61.720 62.300 0.149 0.000 0.865 4 V CB 1.734 33.713 31.823 0.260 0.000 0.995 4 V HN 1.071 nan 8.190 nan 0.000 0.424 5 S N 5.029 120.763 115.700 0.056 0.000 2.533 5 S HA 0.929 5.367 4.470 -0.053 0.000 0.271 5 S C -1.169 173.379 174.600 -0.087 0.000 1.143 5 S CA -0.666 57.466 58.200 -0.114 0.000 0.891 5 S CB 2.102 65.208 63.200 -0.157 0.000 1.105 5 S HN 1.039 nan 8.310 nan 0.000 0.468 6 F N -0.236 119.531 119.950 -0.306 0.000 2.686 6 F HA 0.842 5.339 4.527 -0.051 0.000 0.311 6 F C -1.129 174.382 175.800 -0.481 0.000 1.128 6 F CA -0.970 56.743 58.000 -0.479 0.000 0.946 6 F CB 1.311 39.860 39.000 -0.751 0.000 1.336 6 F HN 0.674 nan 8.300 nan 0.000 0.457 7 N N 0.954 119.454 118.700 -0.334 0.000 2.500 7 N HA 0.480 5.188 4.740 -0.053 0.000 0.291 7 N C -2.312 173.018 175.510 -0.301 0.000 1.092 7 N CA -0.527 52.369 53.050 -0.257 0.000 0.890 7 N CB 1.102 39.489 38.487 -0.168 0.000 1.466 7 N HN 0.641 nan 8.380 nan 0.000 0.507 8 F N 2.590 122.527 119.950 -0.021 0.000 2.347 8 F HA 0.425 4.934 4.527 -0.030 0.000 0.366 8 F C 1.375 177.037 175.800 -0.230 0.000 1.107 8 F CA -0.817 57.065 58.000 -0.196 0.000 1.058 8 F CB 1.267 40.048 39.000 -0.366 0.000 1.236 8 F HN 0.446 nan 8.300 nan 0.000 0.456 9 N N 1.094 119.783 118.700 -0.019 0.000 2.446 9 N HA -0.022 4.686 4.740 -0.053 0.000 0.179 9 N C 0.102 175.578 175.510 -0.057 0.000 1.054 9 N CA 0.455 53.498 53.050 -0.012 0.000 0.905 9 N CB 0.399 38.885 38.487 -0.002 0.000 0.973 9 N HN 0.574 nan 8.380 nan 0.000 0.448 10 S N -0.891 114.705 115.700 -0.173 0.000 2.587 10 S HA 0.632 5.070 4.470 -0.053 0.000 0.269 10 S C -1.305 173.093 174.600 -0.337 0.000 1.154 10 S CA -0.949 57.167 58.200 -0.141 0.000 0.824 10 S CB 1.132 64.342 63.200 0.017 0.000 1.118 10 S HN -0.054 nan 8.310 nan 0.000 0.462 11 F N 1.306 121.347 119.950 0.152 0.000 2.556 11 F HA 0.834 5.333 4.527 -0.046 0.000 0.327 11 F C 0.614 176.495 175.800 0.135 0.000 1.059 11 F CA -0.334 57.750 58.000 0.140 0.000 0.953 11 F CB 2.449 41.514 39.000 0.109 0.000 1.227 11 F HN 0.903 nan 8.300 nan 0.000 0.478 12 S N -0.450 115.450 115.700 0.334 0.000 2.549 12 S HA 0.459 4.898 4.470 -0.053 0.000 0.280 12 S C -1.133 173.608 174.600 0.236 0.000 1.109 12 S CA -1.045 57.290 58.200 0.226 0.000 0.905 12 S CB 1.761 65.060 63.200 0.166 0.000 1.081 12 S HN 0.672 nan 8.310 nan 0.000 0.477 13 E N 0.425 120.711 120.200 0.143 0.000 2.324 13 E HA 0.442 4.760 4.350 -0.053 0.000 0.271 13 E C 1.200 177.877 176.600 0.128 0.000 1.028 13 E CA 0.990 57.451 56.400 0.102 0.000 0.890 13 E CB 0.035 29.745 29.700 0.016 0.000 1.004 13 E HN 1.262 nan 8.360 nan 0.000 0.431 14 G N 3.971 112.874 108.800 0.172 0.000 2.175 14 G HA2 -0.322 3.606 3.960 -0.053 0.000 0.244 14 G HA3 -0.322 3.606 3.960 -0.053 0.000 0.244 14 G C 0.123 175.101 174.900 0.129 0.000 0.982 14 G CA 0.138 45.317 45.100 0.132 0.000 0.641 14 G HN 0.683 nan 8.290 nan 0.000 0.527 15 N N 1.161 119.963 118.700 0.170 0.000 2.452 15 N HA 0.362 5.070 4.740 -0.053 0.000 0.266 15 N C -0.794 174.771 175.510 0.093 0.000 1.175 15 N CA -1.196 51.940 53.050 0.142 0.000 0.945 15 N CB 1.131 39.738 38.487 0.201 0.000 1.063 15 N HN -0.028 nan 8.380 nan 0.000 0.472 16 P HA -0.116 nan 4.420 nan 0.000 0.221 16 P C 0.405 177.676 177.300 -0.048 0.000 1.145 16 P CA 0.806 63.906 63.100 0.000 0.000 0.795 16 P CB 0.212 31.910 31.700 -0.003 0.000 0.775 17 A N -1.474 121.346 122.820 0.000 0.000 2.169 17 A HA 0.084 4.373 4.320 -0.053 0.000 0.212 17 A C 0.977 178.500 177.584 -0.102 0.000 1.153 17 A CA 0.443 52.453 52.037 -0.045 0.000 0.756 17 A CB -0.580 18.521 19.000 0.168 0.000 0.813 17 A HN 0.148 nan 8.150 nan 0.000 0.471 18 I N 0.789 121.284 120.570 -0.126 0.000 2.389 18 I HA 0.204 4.342 4.170 -0.053 0.000 0.288 18 I C -0.781 175.038 176.117 -0.496 0.000 0.999 18 I CA -0.394 60.702 61.300 -0.339 0.000 1.129 18 I CB 1.675 39.391 38.000 -0.475 0.000 1.288 18 I HN 0.153 nan 8.210 nan 0.000 0.444 19 N N 5.838 124.254 118.700 -0.473 0.000 2.438 19 N HA 0.532 5.241 4.740 -0.053 0.000 0.282 19 N C -1.347 173.866 175.510 -0.495 0.000 1.037 19 N CA -0.529 52.309 53.050 -0.353 0.000 0.942 19 N CB 1.343 39.705 38.487 -0.208 0.000 1.136 19 N HN 0.299 nan 8.380 nan 0.000 0.481 20 F N 1.116 121.042 119.950 -0.041 0.000 2.469 20 F HA 0.375 4.871 4.527 -0.052 0.000 0.332 20 F C 0.274 176.050 175.800 -0.039 0.000 1.103 20 F CA -0.700 57.273 58.000 -0.045 0.000 0.979 20 F CB 1.563 40.536 39.000 -0.046 0.000 1.137 20 F HN 0.164 nan 8.300 nan 0.000 0.463 21 Q N 1.947 121.825 119.800 0.130 0.000 2.304 21 Q HA 0.593 4.901 4.340 -0.053 0.000 0.270 21 Q C 0.211 176.235 176.000 0.040 0.000 1.035 21 Q CA -0.584 55.254 55.803 0.058 0.000 0.781 21 Q CB 2.520 31.270 28.738 0.021 0.000 1.261 21 Q HN 0.952 nan 8.270 nan 0.000 0.444 22 G N 2.568 111.378 108.800 0.017 0.000 2.520 22 G HA2 -0.257 3.672 3.960 -0.053 0.000 0.248 22 G HA3 -0.257 3.672 3.960 -0.053 0.000 0.248 22 G C -0.286 174.606 174.900 -0.013 0.000 1.161 22 G CA -0.059 45.036 45.100 -0.008 0.000 0.946 22 G HN 0.689 nan 8.290 nan 0.000 0.565 23 D N 1.288 121.672 120.400 -0.027 0.000 2.323 23 D HA 0.249 4.857 4.640 -0.053 0.000 0.239 23 D C 1.251 177.523 176.300 -0.046 0.000 1.129 23 D CA 0.512 54.489 54.000 -0.039 0.000 0.865 23 D CB -0.008 40.766 40.800 -0.044 0.000 0.913 23 D HN 0.447 nan 8.370 nan 0.000 0.517 24 V N 0.831 120.724 119.914 -0.034 0.000 2.655 24 V HA 0.150 4.239 4.120 -0.053 0.000 0.300 24 V C 0.874 176.858 176.094 -0.184 0.000 1.044 24 V CA 0.249 62.517 62.300 -0.054 0.000 1.095 24 V CB 1.151 33.031 31.823 0.094 0.000 0.952 24 V HN 0.009 nan 8.190 nan 0.000 0.485 25 T N 3.248 117.690 114.554 -0.187 0.000 2.909 25 T HA 0.538 4.856 4.350 -0.053 0.000 0.299 25 T C -0.746 173.832 174.700 -0.203 0.000 1.073 25 T CA -0.449 61.521 62.100 -0.216 0.000 0.999 25 T CB 1.997 70.795 68.868 -0.117 0.000 1.098 25 T HN 0.384 nan 8.240 nan 0.000 0.477 26 V N 3.842 123.631 119.914 -0.209 0.000 2.384 26 V HA 0.468 4.556 4.120 -0.053 0.000 0.287 26 V C -0.013 176.057 176.094 -0.041 0.000 1.020 26 V CA -0.763 61.477 62.300 -0.099 0.000 0.850 26 V CB 1.030 32.799 31.823 -0.090 0.000 0.987 26 V HN 0.677 nan 8.190 nan 0.000 0.436 27 L N 3.343 124.569 121.223 0.005 0.000 2.454 27 L HA 0.332 4.640 4.340 -0.053 0.000 0.256 27 L C 1.877 178.766 176.870 0.031 0.000 1.136 27 L CA -0.122 54.725 54.840 0.013 0.000 0.804 27 L CB 1.053 43.126 42.059 0.023 0.000 1.181 27 L HN 0.782 nan 8.230 nan 0.000 0.469 28 S N -0.433 115.282 115.700 0.024 0.000 2.465 28 S HA -0.201 4.238 4.470 -0.053 0.000 0.241 28 S C 1.098 175.725 174.600 0.045 0.000 1.000 28 S CA 1.410 59.629 58.200 0.030 0.000 0.964 28 S CB -0.931 62.282 63.200 0.021 0.000 0.763 28 S HN 0.890 nan 8.310 nan 0.000 0.512 29 N N -0.098 118.634 118.700 0.053 0.000 2.412 29 N HA 0.309 5.017 4.740 -0.053 0.000 0.184 29 N C 1.327 176.891 175.510 0.090 0.000 1.101 29 N CA 0.331 53.419 53.050 0.063 0.000 0.881 29 N CB -0.017 38.504 38.487 0.056 0.000 0.969 29 N HN 0.526 nan 8.380 nan 0.000 0.459 30 G N 0.307 109.176 108.800 0.115 0.000 2.194 30 G HA2 -0.278 3.650 3.960 -0.053 0.000 0.236 30 G HA3 -0.278 3.650 3.960 -0.053 0.000 0.236 30 G C -0.444 174.626 174.900 0.285 0.000 0.987 30 G CA -0.242 44.964 45.100 0.177 0.000 0.635 30 G HN 0.490 nan 8.290 nan 0.000 0.520 31 N N -0.141 118.683 118.700 0.207 0.000 2.503 31 N HA 0.575 5.283 4.740 -0.053 0.000 0.267 31 N C -0.189 175.398 175.510 0.128 0.000 1.214 31 N CA -0.255 52.920 53.050 0.208 0.000 0.959 31 N CB 0.975 39.535 38.487 0.121 0.000 1.142 31 N HN 0.216 nan 8.380 nan 0.000 0.455 32 I N 1.304 121.887 120.570 0.020 0.000 2.377 32 I HA 0.114 4.252 4.170 -0.053 0.000 0.293 32 I C -0.176 175.907 176.117 -0.057 0.000 0.987 32 I CA -0.406 60.839 61.300 -0.091 0.000 1.185 32 I CB 1.673 39.488 38.000 -0.309 0.000 1.341 32 I HN 0.412 nan 8.210 nan 0.000 0.455 33 Q N 6.046 125.821 119.800 -0.042 0.000 2.372 33 Q HA 0.346 4.655 4.340 -0.053 0.000 0.259 33 Q C 0.162 176.152 176.000 -0.016 0.000 0.993 33 Q CA -0.464 55.332 55.803 -0.011 0.000 0.854 33 Q CB 1.424 30.158 28.738 -0.007 0.000 1.231 33 Q HN 0.740 nan 8.270 nan 0.000 0.462 34 L N 2.062 123.286 121.223 0.002 0.000 2.093 34 L HA -0.022 4.286 4.340 -0.053 0.000 0.208 34 L C 1.232 178.083 176.870 -0.032 0.000 1.085 34 L CA 1.042 55.867 54.840 -0.025 0.000 0.755 34 L CB -0.208 41.812 42.059 -0.066 0.000 0.904 34 L HN 0.642 nan 8.230 nan 0.000 0.435 35 T N -3.787 110.774 114.554 0.011 0.000 2.942 35 T HA 0.275 4.593 4.350 -0.053 0.000 0.289 35 T C -0.271 174.425 174.700 -0.007 0.000 1.044 35 T CA -0.830 61.267 62.100 -0.005 0.000 1.023 35 T CB 2.064 70.938 68.868 0.009 0.000 1.123 35 T HN -0.093 nan 8.240 nan 0.000 0.512 36 N N 1.069 119.750 118.700 -0.032 0.000 2.422 36 N HA 0.177 4.886 4.740 -0.053 0.000 0.266 36 N C 0.438 175.910 175.510 -0.063 0.000 1.007 36 N CA -0.614 52.410 53.050 -0.042 0.000 0.941 36 N CB 1.096 39.555 38.487 -0.046 0.000 1.115 36 N HN 0.446 nan 8.380 nan 0.000 0.492 37 L N 3.239 124.422 121.223 -0.068 0.000 2.275 37 L HA 0.045 4.354 4.340 -0.053 0.000 0.215 37 L C 1.485 178.264 176.870 -0.152 0.000 1.119 37 L CA 1.020 55.787 54.840 -0.121 0.000 0.790 37 L CB -0.527 41.479 42.059 -0.088 0.000 0.919 37 L HN 0.600 nan 8.230 nan 0.000 0.443 38 N N -0.543 118.107 118.700 -0.083 0.000 2.270 38 N HA 0.009 4.717 4.740 -0.053 0.000 0.198 38 N C 0.435 175.915 175.510 -0.050 0.000 1.117 38 N CA 0.137 53.155 53.050 -0.053 0.000 0.845 38 N CB 0.825 39.301 38.487 -0.018 0.000 0.980 38 N HN 0.306 nan 8.380 nan 0.000 0.486 39 K N 1.047 121.405 120.400 -0.071 0.000 2.221 39 K HA 0.345 4.633 4.320 -0.053 0.000 0.258 39 K C -0.567 175.996 176.600 -0.062 0.000 0.944 39 K CA -0.471 55.784 56.287 -0.054 0.000 0.823 39 K CB 2.099 34.570 32.500 -0.048 0.000 1.113 39 K HN -0.299 nan 8.250 nan 0.000 0.431 40 V N 4.340 124.230 119.914 -0.039 0.000 2.614 40 V HA 0.008 4.096 4.120 -0.053 0.000 0.291 40 V C 0.308 176.378 176.094 -0.041 0.000 1.049 40 V CA 0.059 62.338 62.300 -0.035 0.000 1.038 40 V CB 0.573 32.387 31.823 -0.014 0.000 0.980 40 V HN 1.071 nan 8.190 nan 0.000 0.481 41 N N 1.776 120.449 118.700 -0.046 0.000 2.727 41 N HA -0.181 4.527 4.740 -0.053 0.000 0.249 41 N C 0.334 175.810 175.510 -0.056 0.000 1.048 41 N CA 0.476 53.497 53.050 -0.048 0.000 0.714 41 N CB -0.427 38.038 38.487 -0.037 0.000 0.959 41 N HN 0.699 nan 8.380 nan 0.000 0.544 42 S N 0.027 115.689 115.700 -0.062 0.000 2.563 42 S HA 0.345 4.783 4.470 -0.053 0.000 0.284 42 S C 0.070 174.623 174.600 -0.078 0.000 1.331 42 S CA -0.130 58.031 58.200 -0.064 0.000 1.047 42 S CB 0.782 63.944 63.200 -0.064 0.000 0.859 42 S HN 0.196 nan 8.310 nan 0.000 0.514 43 V N 2.918 122.785 119.914 -0.077 0.000 2.777 43 V HA 0.755 4.843 4.120 -0.053 0.000 0.306 43 V C 0.289 176.338 176.094 -0.075 0.000 1.112 43 V CA -0.309 61.934 62.300 -0.095 0.000 0.917 43 V CB 1.942 33.706 31.823 -0.099 0.000 1.018 43 V HN 1.057 nan 8.190 nan 0.000 0.426 44 G N 3.879 112.631 108.800 -0.080 0.000 2.719 44 G HA2 0.795 4.723 3.960 -0.053 0.000 0.298 44 G HA3 0.795 4.723 3.960 -0.053 0.000 0.298 44 G C -1.424 173.460 174.900 -0.026 0.000 1.411 44 G CA -0.796 44.281 45.100 -0.039 0.000 0.991 44 G HN 0.584 nan 8.290 nan 0.000 0.509 45 R N 0.181 120.693 120.500 0.020 0.000 2.725 45 R HA 0.745 5.053 4.340 -0.053 0.000 0.277 45 R C -1.725 174.607 176.300 0.054 0.000 0.987 45 R CA -0.947 55.185 56.100 0.054 0.000 0.901 45 R CB 2.938 33.283 30.300 0.076 0.000 1.207 45 R HN 0.447 nan 8.270 nan 0.000 0.463 46 V N 3.842 123.765 119.914 0.014 0.000 2.709 46 V HA 0.619 4.708 4.120 -0.053 0.000 0.308 46 V C -1.609 174.399 176.094 -0.143 0.000 1.062 46 V CA -0.739 61.500 62.300 -0.101 0.000 0.901 46 V CB 1.926 33.685 31.823 -0.107 0.000 1.003 46 V HN 0.556 nan 8.190 nan 0.000 0.425 47 L N 5.504 126.613 121.223 -0.189 0.000 2.371 47 L HA 0.524 4.833 4.340 -0.053 0.000 0.262 47 L C -1.077 175.782 176.870 -0.019 0.000 1.006 47 L CA -0.594 54.171 54.840 -0.125 0.000 0.818 47 L CB 1.914 43.864 42.059 -0.182 0.000 1.354 47 L HN 0.686 nan 8.230 nan 0.000 0.415 48 Y N 1.426 121.718 120.300 -0.013 0.000 2.480 48 Y HA 0.352 4.875 4.550 -0.045 0.000 0.341 48 Y C 1.096 176.895 175.900 -0.168 0.000 1.031 48 Y CA -0.422 57.589 58.100 -0.148 0.000 1.295 48 Y CB 1.299 39.590 38.460 -0.282 0.000 1.162 48 Y HN 0.735 nan 8.280 nan 0.000 0.523 49 A N 6.392 128.848 122.820 -0.607 0.000 2.024 49 A HA -0.153 4.135 4.320 -0.053 0.000 0.220 49 A C 1.183 178.452 177.584 -0.526 0.000 1.164 49 A CA 0.996 52.735 52.037 -0.496 0.000 0.643 49 A CB -0.447 18.311 19.000 -0.402 0.000 0.806 49 A HN 0.780 nan 8.150 nan 0.000 0.451 50 M N 0.813 119.904 119.600 -0.848 0.000 2.264 50 M HA 0.362 4.810 4.480 -0.053 0.000 0.352 50 M C -2.649 173.522 176.300 -0.215 0.000 1.173 50 M CA -2.558 52.462 55.300 -0.467 0.000 1.075 50 M CB 1.543 33.867 32.600 -0.460 0.000 1.621 50 M HN -0.097 nan 8.290 nan 0.000 0.457 51 P HA 0.167 nan 4.420 nan 0.000 0.271 51 P C -1.316 176.001 177.300 0.029 0.000 1.216 51 P CA -0.311 62.758 63.100 -0.052 0.000 0.776 51 P CB 0.606 32.263 31.700 -0.071 0.000 0.881 52 V N 4.234 124.206 119.914 0.097 0.000 2.417 52 V HA 0.350 4.438 4.120 -0.053 0.000 0.291 52 V C 0.799 176.964 176.094 0.117 0.000 1.024 52 V CA -0.748 61.654 62.300 0.170 0.000 0.861 52 V CB 1.549 33.563 31.823 0.318 0.000 0.985 52 V HN 0.482 nan 8.190 nan 0.000 0.436 53 R N 4.534 125.083 120.500 0.082 0.000 2.325 53 R HA 0.217 4.526 4.340 -0.053 0.000 0.323 53 R C 0.942 177.287 176.300 0.075 0.000 1.177 53 R CA -0.147 55.961 56.100 0.013 0.000 1.018 53 R CB 0.273 30.561 30.300 -0.021 0.000 1.070 53 R HN 0.876 nan 8.270 nan 0.000 0.495 54 I N 2.307 122.934 120.570 0.096 0.000 2.617 54 I HA 0.136 4.274 4.170 -0.053 0.000 0.256 54 I C 0.470 176.776 176.117 0.315 0.000 1.167 54 I CA 0.183 61.624 61.300 0.236 0.000 1.469 54 I CB -0.098 38.075 38.000 0.289 0.000 1.098 54 I HN 0.354 nan 8.210 nan 0.000 0.436 55 W N 0.588 121.947 121.300 0.098 0.000 3.217 55 W HA 0.681 5.309 4.660 -0.054 0.000 0.323 55 W C -1.302 175.258 176.519 0.069 0.000 1.216 55 W CA -1.297 56.103 57.345 0.091 0.000 1.194 55 W CB 0.735 30.247 29.460 0.086 0.000 1.397 55 W HN -0.184 nan 8.180 nan 0.000 0.537 56 S N 0.983 116.845 115.700 0.269 0.000 2.489 56 S HA 0.319 4.757 4.470 -0.053 0.000 0.291 56 S C 0.998 175.766 174.600 0.280 0.000 1.151 56 S CA 0.201 58.456 58.200 0.091 0.000 1.082 56 S CB 1.597 64.858 63.200 0.102 0.000 1.019 56 S HN 0.567 nan 8.310 nan 0.000 0.492 57 S N 4.270 120.022 115.700 0.087 0.000 2.478 57 S HA 0.121 4.559 4.470 -0.053 0.000 0.222 57 S C 1.860 176.566 174.600 0.176 0.000 1.008 57 S CA 0.460 58.827 58.200 0.279 0.000 0.928 57 S CB -0.490 62.793 63.200 0.138 0.000 0.781 57 S HN 0.861 nan 8.310 nan 0.000 0.518 58 A N 2.419 125.300 122.820 0.101 0.000 1.835 58 A HA 0.129 4.417 4.320 -0.053 0.000 0.215 58 A C 1.787 179.425 177.584 0.090 0.000 1.199 58 A CA 1.618 53.701 52.037 0.077 0.000 0.615 58 A CB -1.604 17.425 19.000 0.049 0.000 0.838 58 A HN 0.725 nan 8.150 nan 0.000 0.444 59 T N -4.170 110.444 114.554 0.100 0.000 2.862 59 T HA 0.517 4.836 4.350 -0.053 0.000 0.276 59 T C 0.859 175.643 174.700 0.140 0.000 0.974 59 T CA -0.048 62.111 62.100 0.098 0.000 0.966 59 T CB 1.491 70.412 68.868 0.088 0.000 1.072 59 T HN 0.503 nan 8.240 nan 0.000 0.538 60 G N -0.123 108.749 108.800 0.119 0.000 3.337 60 G HA2 0.181 4.110 3.960 -0.053 0.000 0.246 60 G HA3 0.181 4.110 3.960 -0.053 0.000 0.246 60 G C 0.128 175.116 174.900 0.146 0.000 1.131 60 G CA -0.741 44.437 45.100 0.130 0.000 0.773 60 G HN 0.786 nan 8.290 nan 0.000 0.544 61 N N -0.086 118.714 118.700 0.167 0.000 2.492 61 N HA 0.355 5.063 4.740 -0.053 0.000 0.260 61 N C -0.699 174.963 175.510 0.253 0.000 1.215 61 N CA -0.245 52.908 53.050 0.172 0.000 0.923 61 N CB 1.873 40.443 38.487 0.139 0.000 1.092 61 N HN -0.111 nan 8.380 nan 0.000 0.448 62 V N 0.752 120.806 119.914 0.233 0.000 2.680 62 V HA 0.634 4.722 4.120 -0.053 0.000 0.309 62 V C 0.160 176.424 176.094 0.282 0.000 1.052 62 V CA -1.000 61.484 62.300 0.307 0.000 0.908 62 V CB 1.567 33.562 31.823 0.287 0.000 1.001 62 V HN 0.784 nan 8.190 nan 0.000 0.431 63 A N 2.789 125.805 122.820 0.327 0.000 2.286 63 A HA 0.765 5.053 4.320 -0.053 0.000 0.286 63 A C 0.288 178.100 177.584 0.380 0.000 1.097 63 A CA -0.252 51.966 52.037 0.301 0.000 0.821 63 A CB 0.614 19.794 19.000 0.300 0.000 1.076 63 A HN 0.780 nan 8.150 nan 0.000 0.490 64 S N -0.261 115.598 115.700 0.266 0.000 2.651 64 S HA 0.811 5.250 4.470 -0.053 0.000 0.291 64 S C -0.773 173.967 174.600 0.234 0.000 1.141 64 S CA -0.243 58.078 58.200 0.201 0.000 1.027 64 S CB 0.861 64.090 63.200 0.048 0.000 1.043 64 S HN 0.901 nan 8.310 nan 0.000 0.530 65 F N 0.282 120.297 119.950 0.108 0.000 2.654 65 F HA 0.818 5.310 4.527 -0.059 0.000 0.308 65 F C -1.815 173.914 175.800 -0.117 0.000 1.108 65 F CA -1.467 56.473 58.000 -0.100 0.000 0.957 65 F CB 0.907 39.843 39.000 -0.108 0.000 1.309 65 F HN 0.389 nan 8.300 nan 0.000 0.446 66 L N 2.457 123.653 121.223 -0.044 0.000 2.406 66 L HA 0.820 5.128 4.340 -0.053 0.000 0.272 66 L C -1.009 175.812 176.870 -0.081 0.000 0.980 66 L CA 0.067 54.878 54.840 -0.048 0.000 0.831 66 L CB 1.688 43.679 42.059 -0.114 0.000 1.253 66 L HN 1.063 nan 8.230 nan 0.000 0.406 67 T N 2.784 117.418 114.554 0.132 0.000 2.909 67 T HA 0.880 5.199 4.350 -0.053 0.000 0.299 67 T C -1.248 173.586 174.700 0.224 0.000 1.073 67 T CA 0.027 62.251 62.100 0.206 0.000 0.999 67 T CB 1.231 70.414 68.868 0.526 0.000 1.098 67 T HN 0.883 nan 8.240 nan 0.000 0.477 68 S N 2.822 118.693 115.700 0.284 0.000 2.546 68 S HA 0.935 5.373 4.470 -0.053 0.000 0.274 68 S C -1.146 173.685 174.600 0.384 0.000 1.121 68 S CA -0.863 57.417 58.200 0.133 0.000 0.887 68 S CB 1.360 64.570 63.200 0.017 0.000 1.094 68 S HN 0.936 nan 8.310 nan 0.000 0.474 69 F N -1.464 118.611 119.950 0.208 0.000 2.741 69 F HA 0.887 5.379 4.527 -0.057 0.000 0.313 69 F C -0.918 174.919 175.800 0.062 0.000 1.153 69 F CA -0.933 57.203 58.000 0.228 0.000 0.931 69 F CB 1.089 40.239 39.000 0.250 0.000 1.335 69 F HN 0.770 nan 8.300 nan 0.000 0.460 70 S N 0.879 116.719 115.700 0.233 0.000 2.541 70 S HA 0.890 5.328 4.470 -0.053 0.000 0.280 70 S C -1.261 173.385 174.600 0.075 0.000 1.112 70 S CA -0.645 57.549 58.200 -0.010 0.000 0.925 70 S CB 1.992 65.161 63.200 -0.051 0.000 1.067 70 S HN 1.217 nan 8.310 nan 0.000 0.479 71 F N -0.746 119.206 119.950 0.004 0.000 2.706 71 F HA 0.911 5.405 4.527 -0.054 0.000 0.328 71 F C -0.666 175.139 175.800 0.009 0.000 1.123 71 F CA -1.039 56.949 58.000 -0.021 0.000 0.978 71 F CB 1.209 40.166 39.000 -0.072 0.000 1.404 71 F HN 0.792 nan 8.300 nan 0.000 0.497 72 E N 1.340 121.722 120.200 0.303 0.000 2.321 72 E HA 0.449 4.768 4.350 -0.053 0.000 0.281 72 E C -2.047 174.709 176.600 0.259 0.000 0.910 72 E CA -0.791 55.727 56.400 0.196 0.000 0.770 72 E CB 2.122 31.869 29.700 0.077 0.000 1.225 72 E HN 0.817 nan 8.360 nan 0.000 0.417 73 M N 3.300 123.042 119.600 0.237 0.000 2.456 73 M HA 0.452 4.901 4.480 -0.053 0.000 0.324 73 M C -0.782 175.538 176.300 0.032 0.000 1.124 73 M CA -0.761 54.598 55.300 0.098 0.000 0.959 73 M CB 2.189 34.869 32.600 0.135 0.000 1.692 73 M HN 0.356 nan 8.290 nan 0.000 0.444 74 K N 1.567 121.945 120.400 -0.036 0.000 2.513 74 K HA 0.333 4.622 4.320 -0.053 0.000 0.251 74 K C -1.562 175.019 176.600 -0.031 0.000 0.939 74 K CA -0.657 55.619 56.287 -0.017 0.000 0.793 74 K CB 1.609 34.107 32.500 -0.003 0.000 1.241 74 K HN 0.473 nan 8.250 nan 0.000 0.431 75 D N 2.944 123.341 120.400 -0.006 0.000 2.400 75 D HA 0.161 4.769 4.640 -0.053 0.000 0.238 75 D C 0.063 176.378 176.300 0.025 0.000 1.157 75 D CA 0.390 54.398 54.000 0.012 0.000 0.889 75 D CB 0.478 41.292 40.800 0.024 0.000 1.199 75 D HN 0.539 nan 8.370 nan 0.000 0.436 76 I N -2.682 117.923 120.570 0.058 0.000 2.647 76 I HA 0.445 4.583 4.170 -0.053 0.000 0.295 76 I C -0.191 176.005 176.117 0.131 0.000 1.078 76 I CA -1.305 60.048 61.300 0.088 0.000 1.048 76 I CB 1.979 40.036 38.000 0.094 0.000 1.239 76 I HN -0.010 nan 8.210 nan 0.000 0.421 77 K N 4.008 124.468 120.400 0.099 0.000 2.527 77 K HA -0.048 4.240 4.320 -0.053 0.000 0.278 77 K C 0.142 176.754 176.600 0.019 0.000 0.981 77 K CA 1.178 57.498 56.287 0.054 0.000 1.009 77 K CB 0.152 32.669 32.500 0.028 0.000 0.895 77 K HN 0.898 nan 8.250 nan 0.000 0.493 78 D N 0.253 120.619 120.400 -0.056 0.000 2.921 78 D HA -0.265 4.343 4.640 -0.053 0.000 0.202 78 D C -0.657 175.485 176.300 -0.263 0.000 1.082 78 D CA 1.585 55.473 54.000 -0.187 0.000 1.014 78 D CB -1.049 39.572 40.800 -0.298 0.000 1.120 78 D HN 0.428 nan 8.370 nan 0.000 0.416 79 Y N 0.494 120.798 120.300 0.007 0.000 2.487 79 Y HA 0.409 4.927 4.550 -0.052 0.000 0.337 79 Y C 0.599 176.509 175.900 0.017 0.000 1.076 79 Y CA -1.068 57.037 58.100 0.008 0.000 1.115 79 Y CB 1.055 39.518 38.460 0.004 0.000 1.235 79 Y HN -0.352 nan 8.280 nan 0.000 0.468 80 D N 4.040 124.557 120.400 0.195 0.000 2.371 80 D HA 0.157 4.765 4.640 -0.053 0.000 0.256 80 D C -2.524 173.857 176.300 0.135 0.000 1.193 80 D CA -1.290 52.796 54.000 0.143 0.000 0.881 80 D CB 0.709 41.587 40.800 0.131 0.000 1.143 80 D HN 0.113 nan 8.370 nan 0.000 0.473 81 P HA 0.196 nan 4.420 nan 0.000 0.263 81 P C -1.219 176.167 177.300 0.142 0.000 1.276 81 P CA 0.214 63.372 63.100 0.098 0.000 0.986 81 P CB 0.454 32.201 31.700 0.079 0.000 1.105 82 A N 2.941 125.834 122.820 0.120 0.000 2.556 82 A HA 0.534 4.822 4.320 -0.053 0.000 0.294 82 A C -0.186 177.509 177.584 0.185 0.000 1.091 82 A CA -0.445 51.682 52.037 0.150 0.000 0.704 82 A CB 1.278 20.293 19.000 0.023 0.000 1.300 82 A HN 0.260 nan 8.150 nan 0.000 0.406 83 D N -0.606 119.927 120.400 0.222 0.000 2.479 83 D HA 0.450 5.058 4.640 -0.053 0.000 0.216 83 D C 0.584 177.016 176.300 0.220 0.000 1.110 83 D CA 1.399 55.514 54.000 0.191 0.000 0.841 83 D CB 1.051 41.910 40.800 0.099 0.000 1.040 83 D HN 1.281 nan 8.370 nan 0.000 0.505 84 G N -0.043 108.937 108.800 0.299 0.000 2.353 84 G HA2 0.070 3.998 3.960 -0.053 0.000 0.424 84 G HA3 0.070 3.998 3.960 -0.053 0.000 0.424 84 G C -1.455 173.480 174.900 0.058 0.000 1.320 84 G CA -1.010 44.231 45.100 0.235 0.000 0.995 84 G HN 0.030 nan 8.290 nan 0.000 0.580 85 I N 0.102 120.709 120.570 0.061 0.000 2.797 85 I HA 0.797 4.936 4.170 -0.053 0.000 0.307 85 I C -0.071 176.106 176.117 0.100 0.000 1.033 85 I CA -1.151 60.142 61.300 -0.011 0.000 1.071 85 I CB 2.214 40.117 38.000 -0.161 0.000 1.255 85 I HN 0.661 nan 8.210 nan 0.000 0.445 86 I N 3.581 124.223 120.570 0.120 0.000 2.607 86 I HA 0.370 4.508 4.170 -0.053 0.000 0.290 86 I C -1.775 174.518 176.117 0.292 0.000 1.129 86 I CA -0.608 60.792 61.300 0.167 0.000 1.042 86 I CB 2.072 40.059 38.000 -0.020 0.000 1.242 86 I HN 0.470 nan 8.210 nan 0.000 0.421 87 F N 9.558 129.599 119.950 0.152 0.000 2.405 87 F HA 0.666 5.161 4.527 -0.054 0.000 0.355 87 F C -1.265 174.557 175.800 0.037 0.000 1.121 87 F CA -0.752 57.157 58.000 -0.151 0.000 1.112 87 F CB 0.854 39.783 39.000 -0.118 0.000 1.126 87 F HN 0.320 nan 8.300 nan 0.000 0.481 88 F N 5.226 124.703 119.950 -0.789 0.000 2.620 88 F HA 0.831 5.329 4.527 -0.049 0.000 0.320 88 F C -1.839 173.495 175.800 -0.775 0.000 1.069 88 F CA -1.565 56.069 58.000 -0.610 0.000 0.953 88 F CB 1.338 40.135 39.000 -0.338 0.000 1.322 88 F HN 0.228 nan 8.300 nan 0.000 0.479 89 I N 2.279 122.590 120.570 -0.432 0.000 2.418 89 I HA 0.778 4.916 4.170 -0.053 0.000 0.287 89 I C -0.476 175.496 176.117 -0.241 0.000 1.008 89 I CA -0.835 60.064 61.300 -0.667 0.000 1.104 89 I CB 1.557 39.174 38.000 -0.638 0.000 1.264 89 I HN 0.981 nan 8.210 nan 0.000 0.438 90 A N 6.856 129.514 122.820 -0.271 0.000 2.569 90 A HA 0.894 5.183 4.320 -0.053 0.000 0.290 90 A C -2.922 174.532 177.584 -0.217 0.000 1.136 90 A CA -1.858 50.112 52.037 -0.112 0.000 0.710 90 A CB 1.535 20.618 19.000 0.139 0.000 1.303 90 A HN 0.384 nan 8.150 nan 0.000 0.413 91 P HA 0.040 nan 4.420 nan 0.000 0.267 91 P C 0.587 177.808 177.300 -0.132 0.000 1.200 91 P CA 0.327 63.312 63.100 -0.192 0.000 0.772 91 P CB 0.446 32.040 31.700 -0.177 0.000 0.855 92 E N 1.719 121.848 120.200 -0.118 0.000 2.396 92 E HA -0.246 4.072 4.350 -0.053 0.000 0.200 92 E C 0.130 176.681 176.600 -0.082 0.000 1.023 92 E CA 1.525 57.862 56.400 -0.106 0.000 0.857 92 E CB -0.608 29.034 29.700 -0.098 0.000 0.775 92 E HN 0.510 nan 8.360 nan 0.000 0.525 93 D N 0.167 120.529 120.400 -0.064 0.000 2.328 93 D HA -0.016 4.592 4.640 -0.053 0.000 0.221 93 D C 0.359 176.639 176.300 -0.033 0.000 1.072 93 D CA -0.144 53.829 54.000 -0.045 0.000 0.850 93 D CB 0.234 41.016 40.800 -0.031 0.000 0.922 93 D HN -0.066 nan 8.370 nan 0.000 0.516 94 T N 0.641 115.175 114.554 -0.033 0.000 2.923 94 T HA 0.009 4.327 4.350 -0.053 0.000 0.304 94 T C -0.413 174.282 174.700 -0.007 0.000 1.044 94 T CA 0.364 62.461 62.100 -0.006 0.000 1.141 94 T CB 0.287 69.183 68.868 0.047 0.000 1.023 94 T HN 0.102 nan 8.240 nan 0.000 0.533 95 Q N 2.915 122.705 119.800 -0.016 0.000 2.462 95 Q HA 0.385 4.694 4.340 -0.053 0.000 0.285 95 Q C -0.396 175.571 176.000 -0.055 0.000 1.035 95 Q CA -0.746 55.041 55.803 -0.027 0.000 0.799 95 Q CB 1.898 30.621 28.738 -0.026 0.000 1.452 95 Q HN 0.711 nan 8.270 nan 0.000 0.404 96 I N 3.008 123.542 120.570 -0.060 0.000 2.668 96 I HA 0.018 4.156 4.170 -0.053 0.000 0.285 96 I C -1.828 174.242 176.117 -0.078 0.000 1.168 96 I CA -1.164 60.082 61.300 -0.090 0.000 1.424 96 I CB 0.132 38.087 38.000 -0.074 0.000 1.377 96 I HN 0.174 nan 8.210 nan 0.000 0.560 97 P HA -0.031 nan 4.420 nan 0.000 0.261 97 P C -0.491 176.777 177.300 -0.052 0.000 1.173 97 P CA -0.082 62.976 63.100 -0.070 0.000 0.760 97 P CB 0.459 32.107 31.700 -0.087 0.000 0.783 98 A N 3.972 126.770 122.820 -0.036 0.000 2.548 98 A HA 0.392 4.680 4.320 -0.053 0.000 0.247 98 A C 1.492 179.061 177.584 -0.026 0.000 1.067 98 A CA 0.510 52.531 52.037 -0.027 0.000 0.757 98 A CB -1.118 17.870 19.000 -0.019 0.000 0.996 98 A HN 0.922 nan 8.150 nan 0.000 0.504 99 G N 2.051 110.836 108.800 -0.025 0.000 2.305 99 G HA2 -0.163 3.765 3.960 -0.053 0.000 0.287 99 G HA3 -0.163 3.765 3.960 -0.053 0.000 0.287 99 G C 0.468 175.353 174.900 -0.025 0.000 1.036 99 G CA 0.716 45.803 45.100 -0.021 0.000 0.887 99 G HN 1.849 nan 8.290 nan 0.000 0.505 100 S N -0.772 114.906 115.700 -0.037 0.000 2.533 100 S HA 0.372 4.810 4.470 -0.053 0.000 0.282 100 S C 1.858 176.436 174.600 -0.037 0.000 1.304 100 S CA 0.011 58.184 58.200 -0.046 0.000 1.063 100 S CB 0.131 63.288 63.200 -0.072 0.000 0.881 100 S HN 1.064 nan 8.310 nan 0.000 0.493 101 I N 2.859 123.414 120.570 -0.025 0.000 3.684 101 I HA 0.384 4.523 4.170 -0.053 0.000 0.304 101 I C 1.303 177.405 176.117 -0.025 0.000 1.278 101 I CA 0.024 61.316 61.300 -0.014 0.000 1.272 101 I CB -1.212 36.794 38.000 0.011 0.000 1.029 101 I HN 0.860 nan 8.210 nan 0.000 0.458 102 G N 1.764 110.536 108.800 -0.046 0.000 2.556 102 G HA2 -0.146 3.782 3.960 -0.053 0.000 0.283 102 G HA3 -0.146 3.782 3.960 -0.053 0.000 0.283 102 G C 0.749 175.626 174.900 -0.039 0.000 1.177 102 G CA 0.369 45.433 45.100 -0.061 0.000 0.978 102 G HN 1.341 nan 8.290 nan 0.000 0.554 103 G N -0.797 107.982 108.800 -0.036 0.000 2.661 103 G HA2 0.117 4.045 3.960 -0.053 0.000 0.327 103 G HA3 0.117 4.045 3.960 -0.053 0.000 0.327 103 G C 1.939 176.861 174.900 0.036 0.000 1.320 103 G CA 2.376 47.469 45.100 -0.013 0.000 0.997 103 G HN 2.489 nan 8.290 nan 0.000 0.543 104 G N -0.442 108.446 108.800 0.147 0.000 2.708 104 G HA2 0.195 4.124 3.960 -0.053 0.000 0.210 104 G HA3 0.195 4.124 3.960 -0.053 0.000 0.210 104 G C 1.694 176.623 174.900 0.048 0.000 1.141 104 G CA 2.145 47.401 45.100 0.260 0.000 0.788 104 G HN 1.757 nan 8.290 nan 0.000 0.531 105 T N -1.566 112.958 114.554 -0.049 0.000 3.088 105 T HA 0.172 4.490 4.350 -0.053 0.000 0.259 105 T C 1.522 176.072 174.700 -0.250 0.000 1.122 105 T CA 0.320 62.279 62.100 -0.234 0.000 1.095 105 T CB -0.170 68.599 68.868 -0.166 0.000 0.930 105 T HN 0.427 nan 8.240 nan 0.000 0.508 106 L N 0.305 121.422 121.223 -0.176 0.000 4.232 106 L HA -0.234 4.074 4.340 -0.053 0.000 0.415 106 L C 1.483 178.177 176.870 -0.293 0.000 1.168 106 L CA 0.371 55.085 54.840 -0.211 0.000 0.966 106 L CB -2.403 39.531 42.059 -0.208 0.000 2.052 106 L HN 0.659 nan 8.230 nan 0.000 0.887 107 G N -0.906 107.733 108.800 -0.268 0.000 2.168 107 G HA2 -0.316 3.612 3.960 -0.053 0.000 0.263 107 G HA3 -0.316 3.612 3.960 -0.053 0.000 0.263 107 G C 0.578 175.229 174.900 -0.414 0.000 0.977 107 G CA 0.843 45.775 45.100 -0.281 0.000 0.659 107 G HN 1.072 nan 8.290 nan 0.000 0.533 108 V N -2.595 116.984 119.914 -0.559 0.000 3.604 108 V HA 0.623 4.712 4.120 -0.053 0.000 0.277 108 V C 1.023 176.772 176.094 -0.575 0.000 1.399 108 V CA 1.243 63.065 62.300 -0.797 0.000 1.034 108 V CB 0.325 31.279 31.823 -1.449 0.000 0.824 108 V HN 1.368 nan 8.190 nan 0.000 0.439 109 S N 1.305 116.773 115.700 -0.388 0.000 2.751 109 S HA 0.694 5.133 4.470 -0.053 0.000 0.310 109 S C -0.604 173.921 174.600 -0.126 0.000 1.128 109 S CA -0.012 58.079 58.200 -0.183 0.000 0.931 109 S CB 2.175 65.287 63.200 -0.147 0.000 1.177 109 S HN 0.560 nan 8.310 nan 0.000 0.530 110 D N -0.269 120.094 120.400 -0.062 0.000 2.539 110 D HA 0.363 4.971 4.640 -0.053 0.000 0.276 110 D C 1.135 177.437 176.300 0.002 0.000 1.206 110 D CA -0.483 53.499 54.000 -0.030 0.000 1.081 110 D CB -0.826 39.972 40.800 -0.003 0.000 1.142 110 D HN 0.412 nan 8.370 nan 0.000 0.595 111 T N -0.749 113.832 114.554 0.044 0.000 2.737 111 T HA -0.121 4.198 4.350 -0.053 0.000 0.269 111 T C 1.375 176.193 174.700 0.195 0.000 1.040 111 T CA 1.178 63.342 62.100 0.106 0.000 1.142 111 T CB -0.136 68.773 68.868 0.068 0.000 0.861 111 T HN 0.304 nan 8.240 nan 0.000 0.456 112 K N 0.255 120.740 120.400 0.143 0.000 2.459 112 K HA 0.200 4.489 4.320 -0.053 0.000 0.193 112 K C 1.654 178.394 176.600 0.232 0.000 1.030 112 K CA 0.651 57.050 56.287 0.187 0.000 1.026 112 K CB -0.015 32.544 32.500 0.098 0.000 0.809 112 K HN 0.513 nan 8.250 nan 0.000 0.504 113 G N 0.669 109.507 108.800 0.064 0.000 2.141 113 G HA2 -0.238 3.690 3.960 -0.053 0.000 0.231 113 G HA3 -0.238 3.690 3.960 -0.053 0.000 0.231 113 G C 0.207 175.070 174.900 -0.061 0.000 0.984 113 G CA 0.212 45.188 45.100 -0.207 0.000 0.660 113 G HN 0.543 nan 8.290 nan 0.000 0.525 114 A N -0.764 122.061 122.820 0.009 0.000 2.281 114 A HA 1.099 5.387 4.320 -0.053 0.000 0.329 114 A C 0.785 178.426 177.584 0.095 0.000 1.122 114 A CA 0.346 52.407 52.037 0.040 0.000 0.850 114 A CB 1.696 20.705 19.000 0.015 0.000 1.207 114 A HN 2.099 nan 8.150 nan 0.000 0.495 115 G N -1.158 107.725 108.800 0.138 0.000 2.341 115 G HA2 0.443 4.371 3.960 -0.053 0.000 0.299 115 G HA3 0.443 4.371 3.960 -0.053 0.000 0.299 115 G C -1.561 173.475 174.900 0.227 0.000 1.274 115 G CA -0.518 44.714 45.100 0.220 0.000 0.853 115 G HN 1.056 nan 8.290 nan 0.000 0.493 116 H N -0.186 119.000 119.070 0.194 0.000 2.866 116 H HA 0.621 5.146 4.556 -0.052 0.000 0.287 116 H C -0.895 174.545 175.328 0.187 0.000 1.106 116 H CA -0.913 55.177 56.048 0.070 0.000 1.396 116 H CB 0.438 30.221 29.762 0.035 0.000 1.469 116 H HN 0.671 nan 8.280 nan 0.000 0.500 117 F N 1.832 121.835 119.950 0.089 0.000 2.842 117 F HA 0.540 5.034 4.527 -0.054 0.000 0.319 117 F C -2.519 173.281 175.800 0.001 0.000 1.159 117 F CA -1.017 56.972 58.000 -0.018 0.000 0.902 117 F CB 0.674 39.633 39.000 -0.069 0.000 1.311 117 F HN 0.034 nan 8.300 nan 0.000 0.453 118 V N 0.885 120.857 119.914 0.098 0.000 2.709 118 V HA 0.970 5.058 4.120 -0.053 0.000 0.308 118 V C -0.169 176.062 176.094 0.228 0.000 1.062 118 V CA 0.010 62.327 62.300 0.030 0.000 0.901 118 V CB 1.484 33.310 31.823 0.006 0.000 1.003 118 V HN 1.400 nan 8.190 nan 0.000 0.425 119 G N 2.235 111.191 108.800 0.259 0.000 2.623 119 G HA2 0.608 4.536 3.960 -0.053 0.000 0.290 119 G HA3 0.608 4.536 3.960 -0.053 0.000 0.290 119 G C -2.096 172.953 174.900 0.248 0.000 1.437 119 G CA -0.487 44.784 45.100 0.285 0.000 0.798 119 G HN 0.543 nan 8.290 nan 0.000 0.488 120 V N 1.169 121.253 119.914 0.282 0.000 2.409 120 V HA 0.492 4.581 4.120 -0.053 0.000 0.291 120 V C -0.095 175.961 176.094 -0.062 0.000 1.020 120 V CA -0.692 61.691 62.300 0.137 0.000 0.848 120 V CB 1.108 33.108 31.823 0.297 0.000 0.990 120 V HN 0.925 nan 8.190 nan 0.000 0.430 121 E N 3.961 123.996 120.200 -0.275 0.000 2.202 121 E HA 0.658 4.976 4.350 -0.053 0.000 0.272 121 E C -1.574 174.530 176.600 -0.828 0.000 0.951 121 E CA -0.741 55.454 56.400 -0.341 0.000 0.813 121 E CB 1.829 31.448 29.700 -0.134 0.000 1.151 121 E HN 0.434 nan 8.360 nan 0.000 0.398 122 F N 1.384 121.267 119.950 -0.112 0.000 2.453 122 F HA 0.209 4.704 4.527 -0.053 0.000 0.358 122 F C -0.227 175.579 175.800 0.010 0.000 1.129 122 F CA -0.933 56.958 58.000 -0.181 0.000 1.200 122 F CB 0.981 39.770 39.000 -0.351 0.000 1.431 122 F HN 0.424 nan 8.300 nan 0.000 0.503 123 D N 1.540 121.900 120.400 -0.067 0.000 2.325 123 D HA 0.076 4.684 4.640 -0.053 0.000 0.251 123 D C 1.116 177.441 176.300 0.042 0.000 1.196 123 D CA 0.240 54.181 54.000 -0.099 0.000 0.866 123 D CB 1.382 41.917 40.800 -0.441 0.000 1.101 123 D HN 0.514 nan 8.370 nan 0.000 0.476 124 T N 1.172 115.841 114.554 0.192 0.000 3.105 124 T HA 0.132 4.450 4.350 -0.053 0.000 0.253 124 T C 0.060 174.913 174.700 0.254 0.000 1.047 124 T CA -0.328 61.902 62.100 0.217 0.000 0.944 124 T CB -0.270 68.730 68.868 0.219 0.000 1.016 124 T HN 0.344 nan 8.240 nan 0.000 0.544 125 Y N 0.640 121.025 120.300 0.141 0.000 2.479 125 Y HA 0.565 5.083 4.550 -0.053 0.000 0.338 125 Y C -0.798 175.211 175.900 0.182 0.000 1.055 125 Y CA -1.217 56.968 58.100 0.141 0.000 1.023 125 Y CB 2.190 40.722 38.460 0.120 0.000 1.287 125 Y HN -0.005 nan 8.280 nan 0.000 0.447 126 S N 4.685 119.941 115.700 -0.740 0.000 2.411 126 S HA 0.297 4.735 4.470 -0.053 0.000 0.304 126 S C -1.082 173.391 174.600 -0.212 0.000 1.098 126 S CA -0.469 57.538 58.200 -0.323 0.000 1.068 126 S CB -0.956 62.096 63.200 -0.245 0.000 1.032 126 S HN 0.670 nan 8.310 nan 0.000 0.511 127 N N 2.764 121.542 118.700 0.129 0.000 2.500 127 N HA 0.137 4.845 4.740 -0.053 0.000 0.236 127 N C 1.118 176.642 175.510 0.023 0.000 1.022 127 N CA -0.356 52.796 53.050 0.169 0.000 0.935 127 N CB 1.401 40.046 38.487 0.262 0.000 1.147 127 N HN 0.577 nan 8.380 nan 0.000 0.512 128 S N 1.651 117.338 115.700 -0.022 0.000 2.419 128 S HA -0.228 4.210 4.470 -0.053 0.000 0.233 128 S C 1.565 176.107 174.600 -0.097 0.000 1.016 128 S CA 0.788 58.961 58.200 -0.045 0.000 0.974 128 S CB -0.170 63.008 63.200 -0.037 0.000 0.786 128 S HN 0.674 nan 8.310 nan 0.000 0.492 129 E N 1.024 121.083 120.200 -0.235 0.000 2.274 129 E HA -0.159 4.159 4.350 -0.053 0.000 0.194 129 E C 0.539 176.942 176.600 -0.328 0.000 0.996 129 E CA 0.839 57.027 56.400 -0.354 0.000 0.840 129 E CB -0.628 28.748 29.700 -0.540 0.000 0.772 129 E HN 0.876 nan 8.360 nan 0.000 0.491 130 Y N 1.130 121.463 120.300 0.056 0.000 2.681 130 Y HA 0.256 4.775 4.550 -0.052 0.000 0.267 130 Y C -0.041 175.884 175.900 0.043 0.000 1.166 130 Y CA -0.740 57.393 58.100 0.055 0.000 1.209 130 Y CB 0.142 38.648 38.460 0.077 0.000 1.161 130 Y HN -0.156 nan 8.280 nan 0.000 0.534 131 N N 1.239 119.994 118.700 0.092 0.000 2.727 131 N HA -0.196 4.512 4.740 -0.053 0.000 0.249 131 N C -1.141 174.389 175.510 0.033 0.000 1.048 131 N CA 1.011 54.091 53.050 0.049 0.000 0.714 131 N CB -1.038 37.477 38.487 0.046 0.000 0.959 131 N HN 0.432 nan 8.380 nan 0.000 0.544 132 D N 0.571 120.996 120.400 0.042 0.000 2.399 132 D HA 0.230 4.838 4.640 -0.053 0.000 0.241 132 D C -1.690 174.522 176.300 -0.146 0.000 1.133 132 D CA -0.735 53.250 54.000 -0.026 0.000 0.890 132 D CB 0.475 41.330 40.800 0.090 0.000 1.201 132 D HN 0.145 nan 8.370 nan 0.000 0.432 133 P HA 0.129 nan 4.420 nan 0.000 0.272 133 P C -1.963 175.244 177.300 -0.156 0.000 1.240 133 P CA -0.934 62.018 63.100 -0.248 0.000 0.791 133 P CB 0.243 31.722 31.700 -0.369 0.000 0.978 134 P HA -0.068 nan 4.420 nan 0.000 0.223 134 P C 0.259 177.552 177.300 -0.013 0.000 1.151 134 P CA 1.318 64.390 63.100 -0.047 0.000 0.787 134 P CB -0.147 31.534 31.700 -0.032 0.000 0.788 135 T N -4.068 110.506 114.554 0.033 0.000 2.938 135 T HA 0.366 4.684 4.350 -0.053 0.000 0.285 135 T C -0.067 174.790 174.700 0.262 0.000 1.028 135 T CA -1.000 61.158 62.100 0.096 0.000 1.005 135 T CB 0.608 69.530 68.868 0.090 0.000 1.157 135 T HN -0.263 nan 8.240 nan 0.000 0.550 136 D N 1.710 122.238 120.400 0.213 0.000 2.370 136 D HA 0.244 4.852 4.640 -0.053 0.000 0.235 136 D C 0.465 177.046 176.300 0.468 0.000 1.228 136 D CA 0.804 54.969 54.000 0.277 0.000 0.884 136 D CB 0.124 40.983 40.800 0.099 0.000 1.201 136 D HN 0.883 nan 8.370 nan 0.000 0.456 137 H N -3.513 115.807 119.070 0.415 0.000 2.935 137 H HA 0.421 4.945 4.556 -0.052 0.000 0.297 137 H C -1.717 173.763 175.328 0.253 0.000 1.423 137 H CA -0.907 55.356 56.048 0.359 0.000 1.161 137 H CB -0.089 29.785 29.762 0.188 0.000 1.841 137 H HN 0.094 nan 8.280 nan 0.000 0.506 138 V N 0.617 120.621 119.914 0.151 0.000 2.495 138 V HA 0.691 4.779 4.120 -0.053 0.000 0.298 138 V C 0.568 176.654 176.094 -0.013 0.000 1.031 138 V CA 0.047 62.238 62.300 -0.181 0.000 0.871 138 V CB 1.322 32.982 31.823 -0.271 0.000 0.988 138 V HN 1.025 nan 8.190 nan 0.000 0.432 139 G N 3.500 112.257 108.800 -0.072 0.000 2.563 139 G HA2 0.761 4.690 3.960 -0.053 0.000 0.302 139 G HA3 0.761 4.690 3.960 -0.053 0.000 0.302 139 G C -1.317 173.586 174.900 0.005 0.000 1.301 139 G CA -0.688 44.436 45.100 0.040 0.000 0.965 139 G HN 0.599 nan 8.290 nan 0.000 0.480 140 I N 1.698 122.297 120.570 0.048 0.000 2.312 140 I HA 0.229 4.367 4.170 -0.053 0.000 0.290 140 I C -0.956 175.200 176.117 0.066 0.000 1.008 140 I CA -0.626 60.715 61.300 0.069 0.000 1.226 140 I CB 1.546 39.591 38.000 0.076 0.000 1.371 140 I HN 0.229 nan 8.210 nan 0.000 0.468 141 D N 6.492 126.942 120.400 0.084 0.000 2.256 141 D HA 0.358 4.966 4.640 -0.053 0.000 0.240 141 D C -0.537 175.709 176.300 -0.090 0.000 1.062 141 D CA -0.161 53.867 54.000 0.047 0.000 0.832 141 D CB 2.422 43.345 40.800 0.206 0.000 1.135 141 D HN 0.025 nan 8.370 nan 0.000 0.484 142 V N 3.166 122.972 119.914 -0.178 0.000 2.284 142 V HA 0.230 4.318 4.120 -0.053 0.000 0.274 142 V C 0.280 176.132 176.094 -0.403 0.000 1.023 142 V CA -0.843 61.301 62.300 -0.260 0.000 0.808 142 V CB -0.048 31.705 31.823 -0.117 0.000 1.035 142 V HN 0.695 nan 8.190 nan 0.000 0.445 143 N N 1.843 120.067 118.700 -0.795 0.000 2.741 143 N HA -0.189 4.519 4.740 -0.053 0.000 0.250 143 N C 0.022 175.263 175.510 -0.448 0.000 1.115 143 N CA 1.039 53.668 53.050 -0.702 0.000 0.724 143 N CB -0.474 37.834 38.487 -0.297 0.000 1.090 143 N HN 0.762 nan 8.380 nan 0.000 0.558 144 S N -1.413 114.024 115.700 -0.438 0.000 2.586 144 S HA 0.367 4.805 4.470 -0.053 0.000 0.277 144 S C 0.176 174.839 174.600 0.105 0.000 1.131 144 S CA -0.352 57.826 58.200 -0.036 0.000 0.848 144 S CB 1.062 64.233 63.200 -0.048 0.000 1.091 144 S HN 0.456 nan 8.310 nan 0.000 0.453 145 V N 0.112 120.056 119.914 0.050 0.000 3.633 145 V HA 0.417 4.505 4.120 -0.053 0.000 0.283 145 V C 0.434 176.557 176.094 0.049 0.000 1.305 145 V CA 0.611 62.910 62.300 -0.001 0.000 1.153 145 V CB -0.349 31.335 31.823 -0.232 0.000 0.950 145 V HN 0.724 nan 8.190 nan 0.000 0.432 146 D N 1.928 122.370 120.400 0.070 0.000 2.500 146 D HA 0.221 4.830 4.640 -0.053 0.000 0.219 146 D C 0.241 176.581 176.300 0.067 0.000 1.137 146 D CA 0.141 54.206 54.000 0.108 0.000 0.946 146 D CB 0.536 41.401 40.800 0.109 0.000 1.022 146 D HN 0.389 nan 8.370 nan 0.000 0.518 147 S N 1.559 117.307 115.700 0.080 0.000 2.573 147 S HA -0.037 4.402 4.470 -0.053 0.000 0.297 147 S C 1.832 176.456 174.600 0.040 0.000 1.280 147 S CA -0.630 57.608 58.200 0.064 0.000 1.061 147 S CB 1.563 64.817 63.200 0.090 0.000 0.812 147 S HN 0.351 nan 8.310 nan 0.000 0.500 148 V N 2.700 122.630 119.914 0.028 0.000 2.626 148 V HA -0.001 4.087 4.120 -0.053 0.000 0.252 148 V C 1.012 177.122 176.094 0.027 0.000 1.067 148 V CA 1.551 63.862 62.300 0.019 0.000 1.081 148 V CB -0.480 31.351 31.823 0.013 0.000 0.686 148 V HN 0.794 nan 8.190 nan 0.000 0.468 149 K N -0.159 120.263 120.400 0.038 0.000 2.569 149 K HA 0.413 4.701 4.320 -0.053 0.000 0.259 149 K C -1.033 175.599 176.600 0.054 0.000 0.932 149 K CA -0.211 56.100 56.287 0.040 0.000 0.833 149 K CB 2.186 34.709 32.500 0.040 0.000 1.340 149 K HN 0.210 nan 8.250 nan 0.000 0.429 150 T N -1.108 113.478 114.554 0.054 0.000 2.906 150 T HA 0.664 4.982 4.350 -0.053 0.000 0.295 150 T C -1.365 173.385 174.700 0.085 0.000 1.075 150 T CA -0.780 61.371 62.100 0.084 0.000 1.005 150 T CB 1.837 70.745 68.868 0.065 0.000 1.136 150 T HN 0.262 nan 8.240 nan 0.000 0.498 151 V N 2.494 122.486 119.914 0.129 0.000 2.668 151 V HA 0.572 4.660 4.120 -0.053 0.000 0.304 151 V C -2.753 173.474 176.094 0.221 0.000 1.071 151 V CA -2.310 60.072 62.300 0.137 0.000 0.894 151 V CB 2.266 34.157 31.823 0.112 0.000 1.008 151 V HN 0.893 nan 8.190 nan 0.000 0.425 152 P HA 0.162 nan 4.420 nan 0.000 0.266 152 P C -1.409 176.107 177.300 0.360 0.000 1.193 152 P CA 0.497 63.746 63.100 0.248 0.000 0.770 152 P CB 0.302 32.094 31.700 0.152 0.000 0.836 153 W N 2.610 123.994 121.300 0.140 0.000 2.959 153 W HA 0.494 5.124 4.660 -0.051 0.000 0.358 153 W C -2.021 174.573 176.519 0.125 0.000 1.228 153 W CA -0.499 56.927 57.345 0.136 0.000 1.183 153 W CB 1.174 30.735 29.460 0.169 0.000 1.467 153 W HN 0.312 nan 8.180 nan 0.000 0.578 154 N N 1.886 120.068 118.700 -0.863 0.000 2.500 154 N HA 0.402 5.111 4.740 -0.053 0.000 0.291 154 N C -1.983 172.846 175.510 -1.136 0.000 1.092 154 N CA -0.322 52.296 53.050 -0.720 0.000 0.890 154 N CB 2.220 40.510 38.487 -0.329 0.000 1.466 154 N HN 0.389 nan 8.380 nan 0.000 0.507 155 S N 2.606 117.783 115.700 -0.871 0.000 2.489 155 S HA 0.441 4.879 4.470 -0.053 0.000 0.277 155 S C -0.693 173.740 174.600 -0.278 0.000 1.230 155 S CA -0.483 57.331 58.200 -0.643 0.000 1.053 155 S CB 0.216 63.244 63.200 -0.287 0.000 0.955 155 S HN 0.384 nan 8.310 nan 0.000 0.488 156 V N 5.382 125.191 119.914 -0.176 0.000 2.328 156 V HA 0.329 4.417 4.120 -0.053 0.000 0.278 156 V C 0.520 176.600 176.094 -0.024 0.000 1.021 156 V CA -0.740 61.510 62.300 -0.085 0.000 0.838 156 V CB 1.222 33.002 31.823 -0.071 0.000 0.999 156 V HN 0.946 nan 8.190 nan 0.000 0.447 157 S N 4.511 120.201 115.700 -0.017 0.000 2.546 157 S HA 0.349 4.787 4.470 -0.053 0.000 0.290 157 S C 1.426 176.028 174.600 0.004 0.000 1.262 157 S CA 0.969 59.170 58.200 0.002 0.000 1.083 157 S CB -0.243 62.956 63.200 -0.000 0.000 0.859 157 S HN 1.885 nan 8.310 nan 0.000 0.495 158 G N 3.031 111.840 108.800 0.014 0.000 2.199 158 G HA2 -0.150 3.778 3.960 -0.053 0.000 0.254 158 G HA3 -0.150 3.778 3.960 -0.053 0.000 0.254 158 G C 0.267 175.171 174.900 0.007 0.000 0.982 158 G CA 0.076 45.183 45.100 0.012 0.000 0.632 158 G HN 1.523 nan 8.290 nan 0.000 0.529 159 A N 0.119 122.942 122.820 0.005 0.000 2.363 159 A HA 0.683 4.971 4.320 -0.053 0.000 0.270 159 A C 0.500 178.062 177.584 -0.037 0.000 1.121 159 A CA 0.172 52.202 52.037 -0.012 0.000 0.800 159 A CB 1.102 20.095 19.000 -0.012 0.000 1.052 159 A HN 1.103 nan 8.150 nan 0.000 0.493 160 V N 3.962 123.839 119.914 -0.062 0.000 2.432 160 V HA 0.246 4.334 4.120 -0.053 0.000 0.271 160 V C 0.156 176.127 176.094 -0.205 0.000 1.046 160 V CA -0.203 62.025 62.300 -0.120 0.000 0.945 160 V CB 0.930 32.707 31.823 -0.076 0.000 0.992 160 V HN 0.602 nan 8.190 nan 0.000 0.471 161 V N 5.879 125.530 119.914 -0.439 0.000 2.539 161 V HA 0.468 4.557 4.120 -0.053 0.000 0.292 161 V C 0.073 175.847 176.094 -0.534 0.000 1.045 161 V CA -0.909 61.075 62.300 -0.527 0.000 0.945 161 V CB 1.662 32.977 31.823 -0.847 0.000 0.993 161 V HN 0.807 nan 8.190 nan 0.000 0.464 162 K N 2.745 122.944 120.400 -0.336 0.000 2.270 162 K HA 0.817 5.105 4.320 -0.053 0.000 0.255 162 K C -1.491 174.917 176.600 -0.320 0.000 0.936 162 K CA -0.622 55.491 56.287 -0.290 0.000 0.809 162 K CB 2.360 34.761 32.500 -0.164 0.000 1.131 162 K HN 0.454 nan 8.250 nan 0.000 0.427 163 V N 1.464 121.099 119.914 -0.466 0.000 2.789 163 V HA 0.468 4.556 4.120 -0.053 0.000 0.311 163 V C -0.629 175.203 176.094 -0.436 0.000 1.073 163 V CA -0.805 61.201 62.300 -0.490 0.000 0.921 163 V CB 2.277 33.611 31.823 -0.815 0.000 1.009 163 V HN 0.798 nan 8.190 nan 0.000 0.426 164 T N 2.886 117.309 114.554 -0.218 0.000 2.861 164 T HA 0.743 5.061 4.350 -0.053 0.000 0.287 164 T C -0.896 173.787 174.700 -0.029 0.000 1.003 164 T CA -0.473 61.559 62.100 -0.113 0.000 0.977 164 T CB 1.892 70.719 68.868 -0.067 0.000 0.996 164 T HN 0.428 nan 8.240 nan 0.000 0.448 165 V N 3.846 123.788 119.914 0.046 0.000 2.760 165 V HA 0.606 4.695 4.120 -0.053 0.000 0.309 165 V C -0.852 175.293 176.094 0.085 0.000 1.077 165 V CA -0.821 61.555 62.300 0.126 0.000 0.910 165 V CB 2.023 34.013 31.823 0.278 0.000 1.008 165 V HN 0.800 nan 8.190 nan 0.000 0.424 166 I N 4.104 124.671 120.570 -0.005 0.000 2.466 166 I HA 0.440 4.578 4.170 -0.053 0.000 0.289 166 I C -1.560 174.410 176.117 -0.246 0.000 1.026 166 I CA -0.722 60.498 61.300 -0.132 0.000 1.078 166 I CB 2.006 39.946 38.000 -0.101 0.000 1.249 166 I HN 0.638 nan 8.210 nan 0.000 0.429 167 Y N 5.325 125.239 120.300 -0.643 0.000 2.328 167 Y HA 0.417 4.934 4.550 -0.056 0.000 0.337 167 Y C -0.742 174.966 175.900 -0.320 0.000 0.966 167 Y CA -0.763 56.989 58.100 -0.580 0.000 1.136 167 Y CB 1.346 39.175 38.460 -1.051 0.000 1.170 167 Y HN 0.532 nan 8.280 nan 0.000 0.470 168 D N 3.035 123.019 120.400 -0.694 0.000 2.329 168 D HA 0.183 4.792 4.640 -0.053 0.000 0.232 168 D C 0.826 176.804 176.300 -0.537 0.000 1.088 168 D CA 0.088 53.828 54.000 -0.433 0.000 0.835 168 D CB 1.486 42.106 40.800 -0.301 0.000 1.078 168 D HN 0.575 nan 8.370 nan 0.000 0.495 169 S N 2.442 118.014 115.700 -0.213 0.000 2.359 169 S HA -0.258 4.180 4.470 -0.053 0.000 0.224 169 S C 1.989 176.553 174.600 -0.061 0.000 1.035 169 S CA 1.496 59.677 58.200 -0.033 0.000 1.018 169 S CB -0.807 62.465 63.200 0.120 0.000 0.876 169 S HN 0.519 nan 8.310 nan 0.000 0.448 170 S N 2.436 118.095 115.700 -0.068 0.000 2.359 170 S HA -0.170 4.268 4.470 -0.053 0.000 0.224 170 S C 2.142 176.698 174.600 -0.074 0.000 1.035 170 S CA 1.822 59.991 58.200 -0.052 0.000 1.018 170 S CB -1.766 61.408 63.200 -0.043 0.000 0.876 170 S HN 0.876 nan 8.310 nan 0.000 0.448 171 T N -1.701 112.779 114.554 -0.123 0.000 3.044 171 T HA 0.311 4.629 4.350 -0.053 0.000 0.255 171 T C 0.671 175.293 174.700 -0.130 0.000 1.073 171 T CA 0.494 62.527 62.100 -0.110 0.000 1.125 171 T CB -0.517 68.281 68.868 -0.117 0.000 0.908 171 T HN 0.500 nan 8.240 nan 0.000 0.480 172 K N 0.821 121.072 120.400 -0.249 0.000 3.399 172 K HA -0.102 4.187 4.320 -0.053 0.000 0.298 172 K C -0.796 175.631 176.600 -0.289 0.000 1.326 172 K CA 0.658 56.784 56.287 -0.268 0.000 0.874 172 K CB -2.377 30.131 32.500 0.012 0.000 1.403 172 K HN 0.491 nan 8.250 nan 0.000 0.492 173 T N 1.494 115.825 114.554 -0.371 0.000 2.749 173 T HA 0.365 4.683 4.350 -0.053 0.000 0.295 173 T C -0.170 174.414 174.700 -0.192 0.000 0.936 173 T CA -0.614 61.366 62.100 -0.201 0.000 1.060 173 T CB 1.055 69.825 68.868 -0.164 0.000 0.904 173 T HN 0.178 nan 8.240 nan 0.000 0.500 174 L N 4.090 125.342 121.223 0.049 0.000 2.260 174 L HA 0.500 4.808 4.340 -0.053 0.000 0.289 174 L C -0.287 176.637 176.870 0.091 0.000 1.057 174 L CA 0.152 55.097 54.840 0.174 0.000 0.811 174 L CB 0.586 42.841 42.059 0.328 0.000 1.184 174 L HN 0.523 nan 8.230 nan 0.000 0.429 175 S N 4.096 119.824 115.700 0.047 0.000 2.454 175 S HA 0.754 5.192 4.470 -0.053 0.000 0.306 175 S C -0.728 173.913 174.600 0.068 0.000 1.100 175 S CA -0.627 57.596 58.200 0.039 0.000 1.087 175 S CB 1.730 64.927 63.200 -0.005 0.000 1.019 175 S HN 0.409 nan 8.310 nan 0.000 0.480 176 V N 2.151 122.110 119.914 0.076 0.000 2.540 176 V HA 0.826 4.914 4.120 -0.053 0.000 0.302 176 V C -0.174 175.951 176.094 0.052 0.000 1.035 176 V CA -0.749 61.602 62.300 0.086 0.000 0.873 176 V CB 1.470 33.367 31.823 0.123 0.000 0.992 176 V HN 0.975 nan 8.190 nan 0.000 0.428 177 A N 4.528 127.365 122.820 0.028 0.000 2.319 177 A HA 0.847 5.136 4.320 -0.053 0.000 0.310 177 A C -0.856 176.728 177.584 0.001 0.000 1.152 177 A CA -0.526 51.521 52.037 0.016 0.000 0.783 177 A CB 1.457 20.457 19.000 0.000 0.000 1.184 177 A HN 0.663 nan 8.150 nan 0.000 0.474 178 V N 2.277 122.207 119.914 0.027 0.000 2.435 178 V HA 0.505 4.593 4.120 -0.053 0.000 0.290 178 V C 0.149 176.269 176.094 0.044 0.000 1.030 178 V CA -0.285 62.026 62.300 0.019 0.000 0.881 178 V CB 1.753 33.599 31.823 0.037 0.000 0.983 178 V HN 0.870 nan 8.190 nan 0.000 0.445 179 T N 4.903 119.458 114.554 0.002 0.000 2.770 179 T HA 0.358 4.676 4.350 -0.053 0.000 0.297 179 T C 0.124 174.853 174.700 0.048 0.000 0.997 179 T CA -0.383 61.730 62.100 0.021 0.000 0.949 179 T CB 0.402 69.257 68.868 -0.021 0.000 0.941 179 T HN 0.678 nan 8.240 nan 0.000 0.457 180 N N 1.532 120.301 118.700 0.115 0.000 2.327 180 N HA 0.141 4.850 4.740 -0.053 0.000 0.257 180 N C 1.250 176.784 175.510 0.040 0.000 1.281 180 N CA -0.477 52.645 53.050 0.119 0.000 0.942 180 N CB 0.433 39.007 38.487 0.145 0.000 1.199 180 N HN 0.551 nan 8.380 nan 0.000 0.532 181 D N -0.554 119.860 120.400 0.024 0.000 2.144 181 D HA -0.129 4.479 4.640 -0.053 0.000 0.200 181 D C 0.718 177.019 176.300 0.002 0.000 0.978 181 D CA 1.120 55.120 54.000 -0.000 0.000 0.833 181 D CB -0.205 40.590 40.800 -0.008 0.000 0.961 181 D HN 0.711 nan 8.370 nan 0.000 0.470 182 N N -1.541 117.164 118.700 0.009 0.000 2.434 182 N HA 0.074 4.782 4.740 -0.053 0.000 0.196 182 N C 1.309 176.827 175.510 0.014 0.000 1.183 182 N CA 0.559 53.614 53.050 0.008 0.000 0.849 182 N CB 0.368 38.859 38.487 0.006 0.000 0.992 182 N HN 0.197 nan 8.380 nan 0.000 0.460 183 G N 0.111 108.921 108.800 0.016 0.000 2.234 183 G HA2 -0.302 3.626 3.960 -0.053 0.000 0.260 183 G HA3 -0.302 3.626 3.960 -0.053 0.000 0.260 183 G C -0.352 174.564 174.900 0.027 0.000 0.987 183 G CA 0.326 45.436 45.100 0.016 0.000 0.625 183 G HN 0.491 nan 8.290 nan 0.000 0.532 184 D N 0.954 121.378 120.400 0.040 0.000 2.414 184 D HA 0.502 5.111 4.640 -0.053 0.000 0.242 184 D C 1.060 177.405 176.300 0.076 0.000 1.129 184 D CA 0.404 54.437 54.000 0.055 0.000 0.885 184 D CB 0.753 41.591 40.800 0.064 0.000 1.198 184 D HN 0.808 nan 8.370 nan 0.000 0.437 185 I N -1.646 118.967 120.570 0.072 0.000 2.493 185 I HA 0.565 4.703 4.170 -0.053 0.000 0.298 185 I C -0.509 175.669 176.117 0.103 0.000 0.998 185 I CA -0.577 60.771 61.300 0.081 0.000 1.137 185 I CB 2.212 40.241 38.000 0.049 0.000 1.310 185 I HN -0.019 nan 8.210 nan 0.000 0.445 186 T N 3.631 118.262 114.554 0.127 0.000 2.792 186 T HA 0.606 4.925 4.350 -0.053 0.000 0.280 186 T C -0.098 174.656 174.700 0.090 0.000 0.990 186 T CA -0.556 61.629 62.100 0.142 0.000 0.960 186 T CB 1.521 70.531 68.868 0.236 0.000 0.939 186 T HN 0.899 nan 8.240 nan 0.000 0.439 187 T N 0.652 115.252 114.554 0.077 0.000 2.916 187 T HA 0.855 5.174 4.350 -0.053 0.000 0.292 187 T C -0.728 174.006 174.700 0.056 0.000 1.055 187 T CA -0.923 61.211 62.100 0.056 0.000 1.009 187 T CB 1.657 70.550 68.868 0.042 0.000 1.118 187 T HN 0.657 nan 8.240 nan 0.000 0.497 188 I N 0.601 121.201 120.570 0.049 0.000 2.710 188 I HA 0.651 4.789 4.170 -0.053 0.000 0.290 188 I C -1.743 174.405 176.117 0.051 0.000 1.318 188 I CA -0.778 60.552 61.300 0.049 0.000 1.045 188 I CB 1.582 39.609 38.000 0.046 0.000 1.307 188 I HN 1.192 nan 8.210 nan 0.000 0.424 189 A N 5.517 128.364 122.820 0.045 0.000 2.475 189 A HA 0.872 5.161 4.320 -0.053 0.000 0.301 189 A C -1.455 176.156 177.584 0.045 0.000 1.059 189 A CA -0.444 51.620 52.037 0.044 0.000 0.710 189 A CB 2.087 21.101 19.000 0.024 0.000 1.288 189 A HN 0.604 nan 8.150 nan 0.000 0.408 190 Q N 0.669 120.502 119.800 0.056 0.000 2.353 190 Q HA 0.539 4.847 4.340 -0.053 0.000 0.275 190 Q C -1.962 174.077 176.000 0.064 0.000 1.029 190 Q CA -0.416 55.421 55.803 0.057 0.000 0.848 190 Q CB 2.168 30.948 28.738 0.071 0.000 1.390 190 Q HN 0.715 nan 8.270 nan 0.000 0.401 191 V N 3.732 123.674 119.914 0.047 0.000 2.455 191 V HA 0.514 4.602 4.120 -0.053 0.000 0.273 191 V C -0.591 175.555 176.094 0.086 0.000 1.045 191 V CA -0.218 62.112 62.300 0.050 0.000 0.976 191 V CB 1.072 32.907 31.823 0.021 0.000 0.993 191 V HN 0.606 nan 8.190 nan 0.000 0.475 192 V N 4.089 124.098 119.914 0.158 0.000 2.524 192 V HA 0.334 4.423 4.120 -0.053 0.000 0.297 192 V C -0.441 175.772 176.094 0.198 0.000 1.035 192 V CA -0.807 61.586 62.300 0.154 0.000 0.867 192 V CB 1.975 33.902 31.823 0.173 0.000 1.004 192 V HN 0.811 nan 8.190 nan 0.000 0.426 193 D N 4.184 124.648 120.400 0.105 0.000 2.374 193 D HA 0.267 4.875 4.640 -0.053 0.000 0.240 193 D C 1.100 177.428 176.300 0.045 0.000 1.229 193 D CA -0.021 54.035 54.000 0.093 0.000 0.895 193 D CB 1.202 42.010 40.800 0.013 0.000 1.046 193 D HN 0.474 nan 8.370 nan 0.000 0.498 194 L N 3.370 124.630 121.223 0.061 0.000 2.131 194 L HA -0.145 4.163 4.340 -0.053 0.000 0.210 194 L C 2.329 179.172 176.870 -0.046 0.000 1.092 194 L CA 0.900 55.730 54.840 -0.016 0.000 0.759 194 L CB -0.236 41.762 42.059 -0.101 0.000 0.903 194 L HN 0.397 nan 8.230 nan 0.000 0.435 195 K N 0.376 120.657 120.400 -0.198 0.000 2.362 195 K HA -0.123 4.165 4.320 -0.053 0.000 0.200 195 K C 1.831 178.101 176.600 -0.550 0.000 1.046 195 K CA 1.058 56.916 56.287 -0.715 0.000 0.952 195 K CB 0.128 32.160 32.500 -0.780 0.000 0.753 195 K HN 0.291 nan 8.250 nan 0.000 0.466 196 A N 0.328 123.007 122.820 -0.236 0.000 2.014 196 A HA 0.075 4.363 4.320 -0.053 0.000 0.210 196 A C 1.496 179.062 177.584 -0.030 0.000 1.188 196 A CA 0.262 52.217 52.037 -0.136 0.000 0.731 196 A CB 0.190 19.131 19.000 -0.099 0.000 0.858 196 A HN 0.070 nan 8.150 nan 0.000 0.464 197 K N -0.676 119.729 120.400 0.008 0.000 2.352 197 K HA 0.392 4.680 4.320 -0.053 0.000 0.194 197 K C -0.074 176.645 176.600 0.197 0.000 1.038 197 K CA 0.353 56.687 56.287 0.078 0.000 1.023 197 K CB 0.219 32.739 32.500 0.035 0.000 0.840 197 K HN 0.408 nan 8.250 nan 0.000 0.519 198 L N 1.662 122.980 121.223 0.158 0.000 2.350 198 L HA 0.406 4.715 4.340 -0.053 0.000 0.260 198 L C -2.476 174.595 176.870 0.336 0.000 1.015 198 L CA -2.301 52.636 54.840 0.162 0.000 0.821 198 L CB 2.452 44.533 42.059 0.038 0.000 1.370 198 L HN -0.166 nan 8.230 nan 0.000 0.416 199 P HA 0.137 nan 4.420 nan 0.000 0.274 199 P C -0.166 177.150 177.300 0.027 0.000 1.256 199 P CA -0.294 62.920 63.100 0.191 0.000 0.795 199 P CB 0.854 32.574 31.700 0.033 0.000 1.038 200 E N -0.062 119.878 120.200 -0.433 0.000 2.118 200 E HA -0.153 4.166 4.350 -0.053 0.000 0.195 200 E C 0.411 176.778 176.600 -0.389 0.000 0.992 200 E CA 1.215 57.057 56.400 -0.930 0.000 0.804 200 E CB -0.066 29.038 29.700 -0.993 0.000 0.741 200 E HN 0.354 nan 8.360 nan 0.000 0.458 201 R N 0.489 120.848 120.500 -0.235 0.000 2.338 201 R HA 0.328 4.637 4.340 -0.053 0.000 0.317 201 R C -0.521 175.703 176.300 -0.126 0.000 0.968 201 R CA -0.459 55.556 56.100 -0.142 0.000 0.849 201 R CB 1.738 31.965 30.300 -0.122 0.000 1.128 201 R HN -0.073 nan 8.270 nan 0.000 0.448 202 V N -1.221 118.621 119.914 -0.120 0.000 3.105 202 V HA 0.664 4.752 4.120 -0.053 0.000 0.311 202 V C -0.773 175.196 176.094 -0.209 0.000 1.287 202 V CA -1.132 61.043 62.300 -0.209 0.000 1.066 202 V CB 2.362 33.989 31.823 -0.328 0.000 1.105 202 V HN 0.587 nan 8.190 nan 0.000 0.462 203 K N 0.071 120.273 120.400 -0.330 0.000 2.426 203 K HA 0.709 4.997 4.320 -0.053 0.000 0.251 203 K C -2.059 174.221 176.600 -0.533 0.000 0.941 203 K CA -0.379 55.755 56.287 -0.255 0.000 0.808 203 K CB 2.452 34.831 32.500 -0.202 0.000 1.265 203 K HN 0.583 nan 8.250 nan 0.000 0.432 204 F N 0.129 119.883 119.950 -0.326 0.000 2.492 204 F HA 0.708 5.210 4.527 -0.041 0.000 0.327 204 F C 0.815 176.262 175.800 -0.588 0.000 1.079 204 F CA -0.098 57.597 58.000 -0.509 0.000 0.967 204 F CB 2.329 41.197 39.000 -0.220 0.000 1.169 204 F HN 0.654 nan 8.300 nan 0.000 0.472 205 G N 0.998 109.186 108.800 -1.020 0.000 2.430 205 G HA2 0.535 4.464 3.960 -0.053 0.000 0.300 205 G HA3 0.535 4.464 3.960 -0.053 0.000 0.300 205 G C -2.280 171.858 174.900 -1.270 0.000 1.330 205 G CA -0.820 43.645 45.100 -1.059 0.000 0.813 205 G HN 0.300 nan 8.290 nan 0.000 0.487 206 F N 0.152 119.852 119.950 -0.416 0.000 2.546 206 F HA 0.816 5.308 4.527 -0.057 0.000 0.320 206 F C 0.532 176.354 175.800 0.036 0.000 1.076 206 F CA -0.792 57.107 58.000 -0.168 0.000 0.928 206 F CB 2.748 41.565 39.000 -0.305 0.000 1.189 206 F HN 0.501 nan 8.300 nan 0.000 0.465 207 S N 1.482 117.316 115.700 0.223 0.000 2.541 207 S HA 0.926 5.365 4.470 -0.053 0.000 0.280 207 S C -1.306 173.233 174.600 -0.102 0.000 1.112 207 S CA -0.323 57.891 58.200 0.023 0.000 0.925 207 S CB 1.412 64.511 63.200 -0.169 0.000 1.067 207 S HN 0.996 nan 8.310 nan 0.000 0.479 208 A N 2.179 124.885 122.820 -0.191 0.000 2.556 208 A HA 0.962 5.250 4.320 -0.053 0.000 0.294 208 A C -0.550 176.840 177.584 -0.323 0.000 1.091 208 A CA -0.424 51.399 52.037 -0.357 0.000 0.704 208 A CB 1.564 20.179 19.000 -0.642 0.000 1.300 208 A HN 1.647 nan 8.150 nan 0.000 0.406 209 S N -0.765 114.737 115.700 -0.329 0.000 2.656 209 S HA 0.949 5.387 4.470 -0.053 0.000 0.273 209 S C -0.179 174.358 174.600 -0.104 0.000 1.168 209 S CA -0.171 57.918 58.200 -0.186 0.000 0.817 209 S CB 1.213 64.329 63.200 -0.141 0.000 1.146 209 S HN 2.332 nan 8.310 nan 0.000 0.475 210 G N -0.126 108.635 108.800 -0.065 0.000 2.721 210 G HA2 0.784 4.712 3.960 -0.053 0.000 0.296 210 G HA3 0.784 4.712 3.960 -0.053 0.000 0.296 210 G C -0.755 174.110 174.900 -0.058 0.000 1.383 210 G CA -0.128 44.952 45.100 -0.034 0.000 0.788 210 G HN 1.616 nan 8.290 nan 0.000 0.500 211 S N -1.605 114.055 115.700 -0.067 0.000 2.998 211 S HA 0.739 5.177 4.470 -0.053 0.000 0.323 211 S C -0.423 174.149 174.600 -0.047 0.000 1.141 211 S CA -0.757 57.407 58.200 -0.059 0.000 0.873 211 S CB 0.851 64.007 63.200 -0.073 0.000 1.315 211 S HN 0.875 nan 8.310 nan 0.000 0.637 212 L N 0.792 122.004 121.223 -0.018 0.000 2.453 212 L HA 0.521 4.829 4.340 -0.053 0.000 0.261 212 L C 1.584 178.492 176.870 0.063 0.000 1.179 212 L CA 1.095 55.951 54.840 0.027 0.000 0.813 212 L CB 0.443 42.520 42.059 0.031 0.000 1.110 212 L HN 1.207 nan 8.230 nan 0.000 0.466 213 G N 2.455 111.369 108.800 0.190 0.000 2.934 213 G HA2 -0.333 3.595 3.960 -0.053 0.000 0.231 213 G HA3 -0.333 3.595 3.960 -0.053 0.000 0.231 213 G C 0.618 175.643 174.900 0.207 0.000 1.235 213 G CA 0.333 45.566 45.100 0.222 0.000 0.812 213 G HN 1.133 nan 8.290 nan 0.000 0.521 214 G N 0.727 109.552 108.800 0.041 0.000 2.393 214 G HA2 0.626 4.554 3.960 -0.053 0.000 0.311 214 G HA3 0.626 4.554 3.960 -0.053 0.000 0.311 214 G C -0.069 174.812 174.900 -0.031 0.000 1.067 214 G CA -0.210 44.887 45.100 -0.006 0.000 1.000 214 G HN 0.663 nan 8.290 nan 0.000 0.422 215 R N 1.508 121.991 120.500 -0.028 0.000 2.643 215 R HA 0.549 4.857 4.340 -0.053 0.000 0.269 215 R C -0.857 175.409 176.300 -0.057 0.000 1.037 215 R CA -0.846 55.182 56.100 -0.119 0.000 0.894 215 R CB 2.471 32.492 30.300 -0.464 0.000 1.238 215 R HN 0.784 nan 8.270 nan 0.000 0.459 216 Q N 1.430 121.186 119.800 -0.073 0.000 2.756 216 Q HA 0.399 4.707 4.340 -0.053 0.000 0.295 216 Q C -1.344 174.526 176.000 -0.216 0.000 0.903 216 Q CA -0.929 54.794 55.803 -0.133 0.000 0.768 216 Q CB 1.202 29.846 28.738 -0.157 0.000 1.472 216 Q HN 0.500 nan 8.270 nan 0.000 0.416 217 I N 1.853 122.311 120.570 -0.187 0.000 2.496 217 I HA 0.205 4.343 4.170 -0.053 0.000 0.285 217 I C -0.705 175.274 176.117 -0.230 0.000 1.080 217 I CA -0.148 61.078 61.300 -0.122 0.000 1.404 217 I CB 0.358 38.330 38.000 -0.047 0.000 1.403 217 I HN 0.512 nan 8.210 nan 0.000 0.539 218 H N 6.487 125.565 119.070 0.013 0.000 2.708 218 H HA 0.583 5.107 4.556 -0.053 0.000 0.320 218 H C -0.934 174.397 175.328 0.004 0.000 0.991 218 H CA -0.447 55.611 56.048 0.016 0.000 1.243 218 H CB 1.106 30.859 29.762 -0.015 0.000 1.446 218 H HN 0.370 nan 8.280 nan 0.000 0.502 219 L N 3.904 125.205 121.223 0.131 0.000 2.362 219 L HA 0.510 4.819 4.340 -0.053 0.000 0.271 219 L C -0.676 176.229 176.870 0.058 0.000 1.002 219 L CA -0.970 53.915 54.840 0.076 0.000 0.818 219 L CB 1.990 44.095 42.059 0.078 0.000 1.298 219 L HN 0.498 nan 8.230 nan 0.000 0.420 220 I N 2.201 122.754 120.570 -0.029 0.000 2.389 220 I HA 0.353 4.491 4.170 -0.053 0.000 0.288 220 I C 0.493 176.691 176.117 0.135 0.000 0.999 220 I CA -0.220 61.024 61.300 -0.093 0.000 1.129 220 I CB 1.758 39.498 38.000 -0.432 0.000 1.288 220 I HN 0.724 nan 8.210 nan 0.000 0.444 221 R N 2.951 123.586 120.500 0.225 0.000 2.250 221 R HA 0.205 4.513 4.340 -0.053 0.000 0.194 221 R C 0.157 176.694 176.300 0.395 0.000 0.927 221 R CA 0.212 56.489 56.100 0.295 0.000 1.052 221 R CB 0.451 30.848 30.300 0.161 0.000 1.055 221 R HN 0.758 nan 8.270 nan 0.000 0.537 222 S N -1.476 114.478 115.700 0.423 0.000 2.611 222 S HA 0.534 4.973 4.470 -0.053 0.000 0.268 222 S C -2.160 172.820 174.600 0.634 0.000 1.156 222 S CA -1.026 57.417 58.200 0.404 0.000 0.817 222 S CB 1.941 65.283 63.200 0.235 0.000 1.122 222 S HN 0.228 nan 8.310 nan 0.000 0.466 223 W N 1.748 123.288 121.300 0.401 0.000 4.020 223 W HA 0.620 5.260 4.660 -0.033 0.000 0.293 223 W C -1.542 175.221 176.519 0.406 0.000 1.236 223 W CA -0.370 57.288 57.345 0.521 0.000 1.265 223 W CB 1.271 31.193 29.460 0.769 0.000 1.248 223 W HN 1.240 nan 8.180 nan 0.000 0.501 224 S N 4.315 120.166 115.700 0.251 0.000 2.542 224 S HA 0.904 5.342 4.470 -0.053 0.000 0.293 224 S C -1.397 173.002 174.600 -0.335 0.000 1.089 224 S CA -0.657 57.463 58.200 -0.133 0.000 0.961 224 S CB 2.889 66.050 63.200 -0.064 0.000 1.062 224 S HN 0.593 nan 8.310 nan 0.000 0.483 225 F N 0.361 119.729 119.950 -0.970 0.000 2.619 225 F HA 0.699 5.193 4.527 -0.056 0.000 0.308 225 F C -1.372 173.953 175.800 -0.792 0.000 1.097 225 F CA -0.008 57.386 58.000 -1.009 0.000 0.953 225 F CB 2.188 40.053 39.000 -1.892 0.000 1.287 225 F HN 0.756 nan 8.300 nan 0.000 0.446 226 T N 2.848 116.615 114.554 -1.312 0.000 3.295 226 T HA 0.538 4.856 4.350 -0.053 0.000 0.331 226 T C -1.511 172.697 174.700 -0.820 0.000 1.142 226 T CA -0.851 60.793 62.100 -0.760 0.000 1.078 226 T CB 1.439 70.067 68.868 -0.400 0.000 1.150 226 T HN 0.724 nan 8.240 nan 0.000 0.465 227 S N 1.548 117.014 115.700 -0.390 0.000 2.549 227 S HA 0.879 5.318 4.470 -0.053 0.000 0.280 227 S C -0.959 173.654 174.600 0.023 0.000 1.109 227 S CA -0.756 57.384 58.200 -0.100 0.000 0.905 227 S CB 2.170 65.463 63.200 0.154 0.000 1.081 227 S HN 0.536 nan 8.310 nan 0.000 0.477 228 T N 2.853 117.449 114.554 0.070 0.000 2.928 228 T HA 0.536 4.854 4.350 -0.053 0.000 0.296 228 T C -1.350 173.414 174.700 0.106 0.000 1.000 228 T CA -0.473 61.667 62.100 0.066 0.000 0.989 228 T CB 1.222 70.105 68.868 0.025 0.000 1.005 228 T HN 0.742 nan 8.240 nan 0.000 0.442 229 L N 4.786 126.072 121.223 0.106 0.000 2.287 229 L HA 0.586 4.895 4.340 -0.053 0.000 0.287 229 L C -0.651 176.272 176.870 0.088 0.000 1.022 229 L CA -0.746 54.166 54.840 0.120 0.000 0.814 229 L CB 0.526 42.664 42.059 0.131 0.000 1.217 229 L HN 0.513 nan 8.230 nan 0.000 0.420 230 I N 4.666 125.287 120.570 0.086 0.000 2.505 230 I HA 0.150 4.288 4.170 -0.053 0.000 0.287 230 I C 0.593 176.749 176.117 0.065 0.000 1.104 230 I CA 0.306 61.645 61.300 0.064 0.000 1.387 230 I CB 0.171 38.206 38.000 0.058 0.000 1.404 230 I HN 0.773 nan 8.210 nan 0.000 0.528 231 T N 2.273 116.858 114.554 0.052 0.000 2.885 231 T HA 0.756 5.074 4.350 -0.053 0.000 0.285 231 T C -0.150 174.572 174.700 0.038 0.000 1.019 231 T CA -0.632 61.496 62.100 0.048 0.000 1.010 231 T CB 2.785 71.677 68.868 0.041 0.000 1.022 231 T HN 0.629 nan 8.240 nan 0.000 0.466 232 T N 0.000 114.575 114.554 0.035 0.000 3.816 232 T HA 0.000 4.318 4.350 -0.053 0.000 0.228 232 T CA 0.000 62.117 62.100 0.028 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658