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 1v6o_1_E DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 E N 0.887 121.114 120.200 0.045 0.000 2.325 2 E HA 0.559 4.909 4.350 0.000 0.000 0.248 2 E C -1.096 175.540 176.600 0.060 0.000 0.912 2 E CA -0.187 56.245 56.400 0.052 0.000 0.782 2 E CB 1.243 30.980 29.700 0.062 0.000 1.264 2 E HN 0.611 nan 8.360 nan 0.000 0.417 3 T N 2.253 116.834 114.554 0.046 0.000 2.895 3 T HA 0.478 4.828 4.350 0.000 0.000 0.283 3 T C -0.756 173.978 174.700 0.056 0.000 1.014 3 T CA -0.509 61.614 62.100 0.038 0.000 1.037 3 T CB 1.629 70.499 68.868 0.003 0.000 1.006 3 T HN 0.195 nan 8.240 nan 0.000 0.468 4 V N 3.079 123.037 119.914 0.073 0.000 2.577 4 V HA 0.775 4.895 4.120 0.000 0.000 0.303 4 V C -0.492 175.637 176.094 0.058 0.000 1.042 4 V CA -0.701 61.671 62.300 0.121 0.000 0.872 4 V CB 1.781 33.739 31.823 0.225 0.000 0.998 4 V HN 1.113 nan 8.190 nan 0.000 0.423 5 S N 4.290 119.994 115.700 0.006 0.000 2.550 5 S HA 0.953 5.423 4.470 0.000 0.000 0.270 5 S C -1.132 173.371 174.600 -0.162 0.000 1.145 5 S CA -0.792 57.294 58.200 -0.190 0.000 0.852 5 S CB 2.338 65.417 63.200 -0.200 0.000 1.119 5 S HN 1.208 nan 8.310 nan 0.000 0.465 6 F N -0.949 118.769 119.950 -0.387 0.000 2.688 6 F HA 0.781 5.308 4.527 0.000 0.000 0.308 6 F C -1.350 174.047 175.800 -0.672 0.000 1.117 6 F CA -1.004 56.656 58.000 -0.567 0.000 0.976 6 F CB 1.094 39.608 39.000 -0.810 0.000 1.291 6 F HN 0.739 nan 8.300 nan 0.000 0.439 7 N N 1.406 119.837 118.700 -0.448 0.000 2.346 7 N HA 0.671 5.411 4.740 0.000 0.000 0.289 7 N C -2.204 173.074 175.510 -0.388 0.000 1.027 7 N CA -0.515 52.305 53.050 -0.384 0.000 0.864 7 N CB 1.569 39.934 38.487 -0.203 0.000 1.370 7 N HN 0.649 nan 8.380 nan 0.000 0.481 8 F N 2.405 122.347 119.950 -0.012 0.000 2.445 8 F HA 0.399 4.926 4.527 0.000 0.000 0.348 8 F C 0.816 176.483 175.800 -0.222 0.000 1.125 8 F CA -0.909 56.982 58.000 -0.182 0.000 0.983 8 F CB 1.513 40.348 39.000 -0.276 0.000 1.198 8 F HN 0.506 nan 8.300 nan 0.000 0.436 9 N N 1.239 119.924 118.700 -0.024 0.000 2.325 9 N HA 0.033 4.773 4.740 0.000 0.000 0.182 9 N C -0.194 175.256 175.510 -0.099 0.000 1.088 9 N CA 0.285 53.317 53.050 -0.030 0.000 0.879 9 N CB 0.751 39.236 38.487 -0.003 0.000 0.983 9 N HN 0.580 nan 8.380 nan 0.000 0.471 10 S N -0.774 114.757 115.700 -0.280 0.000 2.595 10 S HA 0.624 5.094 4.470 0.000 0.000 0.270 10 S C -1.468 172.802 174.600 -0.551 0.000 1.145 10 S CA -0.926 57.120 58.200 -0.257 0.000 0.825 10 S CB 0.973 64.146 63.200 -0.045 0.000 1.107 10 S HN -0.055 nan 8.310 nan 0.000 0.461 11 F N 1.248 121.220 119.950 0.036 0.000 2.546 11 F HA 0.809 5.336 4.527 0.000 0.000 0.320 11 F C 0.408 176.224 175.800 0.027 0.000 1.076 11 F CA -0.474 57.514 58.000 -0.019 0.000 0.928 11 F CB 2.522 41.502 39.000 -0.033 0.000 1.189 11 F HN 0.834 nan 8.300 nan 0.000 0.465 12 S N 0.035 115.851 115.700 0.193 0.000 2.594 12 S HA 0.472 4.942 4.470 0.000 0.000 0.296 12 S C -1.061 173.616 174.600 0.127 0.000 1.124 12 S CA -1.129 57.147 58.200 0.126 0.000 1.011 12 S CB 1.123 64.366 63.200 0.071 0.000 1.016 12 S HN 0.630 nan 8.310 nan 0.000 0.485 13 E N 1.198 121.434 120.200 0.061 0.000 2.467 13 E HA 0.343 4.693 4.350 0.000 0.000 0.264 13 E C 1.227 177.829 176.600 0.003 0.000 1.020 13 E CA 0.799 57.176 56.400 -0.039 0.000 0.945 13 E CB 0.042 29.652 29.700 -0.150 0.000 0.942 13 E HN 1.240 nan 8.360 nan 0.000 0.449 14 G N 2.932 111.738 108.800 0.010 0.000 2.194 14 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 14 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 14 G C 0.126 175.057 174.900 0.052 0.000 0.987 14 G CA 0.099 45.212 45.100 0.021 0.000 0.635 14 G HN 0.654 nan 8.290 nan 0.000 0.520 15 N N 1.853 120.606 118.700 0.090 0.000 2.431 15 N HA 0.364 5.104 4.740 0.000 0.000 0.265 15 N C -0.499 175.046 175.510 0.059 0.000 1.184 15 N CA -1.015 52.078 53.050 0.072 0.000 0.943 15 N CB 1.133 39.657 38.487 0.063 0.000 1.080 15 N HN 0.096 nan 8.380 nan 0.000 0.477 16 P HA -0.078 nan 4.420 nan 0.000 0.236 16 P C 0.262 177.527 177.300 -0.059 0.000 1.172 16 P CA 0.612 63.709 63.100 -0.006 0.000 0.759 16 P CB 0.221 31.915 31.700 -0.011 0.000 0.843 17 A N -0.523 122.271 122.820 -0.043 0.000 2.275 17 A HA 0.244 4.564 4.320 0.000 0.000 0.212 17 A C 1.075 178.558 177.584 -0.167 0.000 1.201 17 A CA 0.102 52.056 52.037 -0.138 0.000 0.843 17 A CB -0.258 18.791 19.000 0.081 0.000 0.873 17 A HN 0.163 nan 8.150 nan 0.000 0.492 18 I N 0.963 121.476 120.570 -0.094 0.000 2.468 18 I HA 0.201 4.371 4.170 0.000 0.000 0.285 18 I C -1.076 174.963 176.117 -0.130 0.000 1.039 18 I CA -0.438 60.775 61.300 -0.145 0.000 1.074 18 I CB 1.825 39.688 38.000 -0.228 0.000 1.228 18 I HN 0.174 nan 8.210 nan 0.000 0.436 19 N N 5.615 124.215 118.700 -0.166 0.000 2.473 19 N HA 0.562 5.303 4.740 0.000 0.000 0.291 19 N C -1.286 174.125 175.510 -0.166 0.000 1.083 19 N CA -0.521 52.495 53.050 -0.058 0.000 0.951 19 N CB 1.478 39.931 38.487 -0.056 0.000 1.164 19 N HN 0.235 nan 8.380 nan 0.000 0.480 20 F N 0.802 120.725 119.950 -0.045 0.000 2.507 20 F HA 0.407 4.934 4.527 0.000 0.000 0.327 20 F C 0.289 176.066 175.800 -0.038 0.000 1.068 20 F CA -0.538 57.433 58.000 -0.047 0.000 0.965 20 F CB 1.566 40.533 39.000 -0.054 0.000 1.192 20 F HN 0.179 nan 8.300 nan 0.000 0.476 21 Q N 0.908 120.789 119.800 0.136 0.000 2.271 21 Q HA 0.525 4.865 4.340 0.000 0.000 0.268 21 Q C 0.129 176.158 176.000 0.048 0.000 1.021 21 Q CA -0.346 55.497 55.803 0.066 0.000 0.802 21 Q CB 2.524 31.277 28.738 0.025 0.000 1.282 21 Q HN 0.945 nan 8.270 nan 0.000 0.431 22 G N 2.664 111.482 108.800 0.030 0.000 2.509 22 G HA2 -0.274 3.686 3.960 0.000 0.000 0.259 22 G HA3 -0.274 3.686 3.960 0.000 0.000 0.259 22 G C -0.299 174.610 174.900 0.016 0.000 1.169 22 G CA 0.027 45.134 45.100 0.011 0.000 0.953 22 G HN 0.689 nan 8.290 nan 0.000 0.563 23 D N 1.335 121.739 120.400 0.007 0.000 2.494 23 D HA 0.323 4.963 4.640 0.000 0.000 0.249 23 D C 1.175 177.487 176.300 0.021 0.000 1.223 23 D CA 0.354 54.356 54.000 0.004 0.000 0.865 23 D CB -0.173 40.622 40.800 -0.008 0.000 0.974 23 D HN 0.471 nan 8.370 nan 0.000 0.491 24 V N 0.282 120.233 119.914 0.062 0.000 2.881 24 V HA 0.452 4.572 4.120 0.000 0.000 0.303 24 V C 0.871 176.999 176.094 0.057 0.000 1.070 24 V CA -0.276 62.095 62.300 0.119 0.000 1.074 24 V CB 1.570 33.597 31.823 0.340 0.000 1.012 24 V HN 0.258 nan 8.190 nan 0.000 0.482 25 T N 1.479 116.066 114.554 0.055 0.000 2.942 25 T HA 0.527 4.877 4.350 0.000 0.000 0.327 25 T C -1.362 173.351 174.700 0.021 0.000 1.360 25 T CA -0.512 61.576 62.100 -0.020 0.000 1.055 25 T CB 1.647 70.499 68.868 -0.027 0.000 1.261 25 T HN 0.392 nan 8.240 nan 0.000 0.485 26 V N 5.157 125.062 119.914 -0.014 0.000 2.370 26 V HA 0.468 4.588 4.120 0.000 0.000 0.279 26 V C 0.500 176.614 176.094 0.032 0.000 1.029 26 V CA -0.804 61.523 62.300 0.045 0.000 0.870 26 V CB 1.002 32.854 31.823 0.049 0.000 0.984 26 V HN 0.819 nan 8.190 nan 0.000 0.451 27 L N 3.550 124.805 121.223 0.054 0.000 2.456 27 L HA 0.261 4.601 4.340 0.000 0.000 0.257 27 L C 1.867 178.765 176.870 0.047 0.000 1.162 27 L CA -0.094 54.771 54.840 0.042 0.000 0.808 27 L CB 1.116 43.203 42.059 0.047 0.000 1.136 27 L HN 0.838 nan 8.230 nan 0.000 0.466 28 S N -0.072 115.647 115.700 0.032 0.000 2.419 28 S HA -0.213 4.257 4.470 0.000 0.000 0.233 28 S C 1.182 175.806 174.600 0.040 0.000 1.016 28 S CA 1.384 59.602 58.200 0.030 0.000 0.974 28 S CB -0.885 62.327 63.200 0.020 0.000 0.786 28 S HN 0.888 nan 8.310 nan 0.000 0.492 29 N N 0.758 119.486 118.700 0.047 0.000 2.521 29 N HA 0.221 4.961 4.740 0.000 0.000 0.188 29 N C 1.198 176.751 175.510 0.072 0.000 1.146 29 N CA 0.343 53.425 53.050 0.053 0.000 0.893 29 N CB -0.253 38.265 38.487 0.050 0.000 0.975 29 N HN 0.589 nan 8.380 nan 0.000 0.451 30 G N 0.074 108.929 108.800 0.092 0.000 2.141 30 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 30 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 30 G C -0.582 174.455 174.900 0.229 0.000 0.984 30 G CA -0.267 44.913 45.100 0.133 0.000 0.660 30 G HN 0.528 nan 8.290 nan 0.000 0.525 31 N N -0.680 118.133 118.700 0.190 0.000 2.482 31 N HA 0.694 5.434 4.740 0.000 0.000 0.279 31 N C -0.208 175.393 175.510 0.152 0.000 1.182 31 N CA -0.657 52.520 53.050 0.211 0.000 0.969 31 N CB 1.120 39.685 38.487 0.130 0.000 1.201 31 N HN 0.145 nan 8.380 nan 0.000 0.523 32 I N 1.227 121.828 120.570 0.052 0.000 2.378 32 I HA 0.152 4.322 4.170 0.000 0.000 0.291 32 I C -0.349 175.747 176.117 -0.036 0.000 0.992 32 I CA -0.429 60.830 61.300 -0.067 0.000 1.154 32 I CB 1.791 39.562 38.000 -0.382 0.000 1.315 32 I HN 0.408 nan 8.210 nan 0.000 0.448 33 Q N 6.152 125.953 119.800 0.002 0.000 2.347 33 Q HA 0.386 4.726 4.340 0.000 0.000 0.262 33 Q C -0.048 175.964 176.000 0.019 0.000 0.980 33 Q CA -0.506 55.306 55.803 0.016 0.000 0.867 33 Q CB 1.599 30.345 28.738 0.014 0.000 1.242 33 Q HN 0.761 nan 8.270 nan 0.000 0.453 34 L N 2.126 123.367 121.223 0.031 0.000 2.179 34 L HA 0.036 4.376 4.340 0.000 0.000 0.208 34 L C 1.122 178.020 176.870 0.046 0.000 1.096 34 L CA 0.871 55.726 54.840 0.024 0.000 0.779 34 L CB -0.113 41.936 42.059 -0.018 0.000 0.922 34 L HN 0.667 nan 8.230 nan 0.000 0.443 35 T N -3.505 111.099 114.554 0.085 0.000 2.938 35 T HA 0.272 4.622 4.350 0.000 0.000 0.285 35 T C -0.268 174.429 174.700 -0.005 0.000 1.028 35 T CA -0.767 61.364 62.100 0.051 0.000 1.005 35 T CB 2.107 71.038 68.868 0.105 0.000 1.157 35 T HN -0.094 nan 8.240 nan 0.000 0.550 36 N N 0.612 119.294 118.700 -0.030 0.000 2.417 36 N HA 0.203 4.943 4.740 0.000 0.000 0.274 36 N C 0.106 175.559 175.510 -0.095 0.000 0.987 36 N CA -0.620 52.398 53.050 -0.053 0.000 0.912 36 N CB 1.237 39.698 38.487 -0.043 0.000 1.177 36 N HN 0.441 nan 8.380 nan 0.000 0.490 37 L N 3.219 124.371 121.223 -0.118 0.000 2.633 37 L HA 0.082 4.422 4.340 0.000 0.000 0.235 37 L C 1.352 178.099 176.870 -0.206 0.000 1.163 37 L CA 0.705 55.429 54.840 -0.193 0.000 0.859 37 L CB -0.525 41.432 42.059 -0.170 0.000 0.973 37 L HN 0.574 nan 8.230 nan 0.000 0.451 38 N N -1.437 117.189 118.700 -0.123 0.000 2.257 38 N HA 0.082 4.822 4.740 0.000 0.000 0.200 38 N C 0.362 175.837 175.510 -0.058 0.000 1.163 38 N CA 0.037 53.038 53.050 -0.082 0.000 0.891 38 N CB 0.851 39.312 38.487 -0.043 0.000 1.067 38 N HN 0.273 nan 8.380 nan 0.000 0.497 39 K N 1.415 121.778 120.400 -0.062 0.000 2.218 39 K HA 0.341 4.661 4.320 0.000 0.000 0.276 39 K C -0.237 176.338 176.600 -0.042 0.000 1.022 39 K CA -0.299 55.964 56.287 -0.040 0.000 0.946 39 K CB 2.128 34.607 32.500 -0.036 0.000 1.000 39 K HN -0.250 nan 8.250 nan 0.000 0.468 40 V N 3.373 123.276 119.914 -0.019 0.000 2.607 40 V HA 0.023 4.143 4.120 0.000 0.000 0.289 40 V C 0.453 176.538 176.094 -0.015 0.000 1.053 40 V CA -0.294 62.001 62.300 -0.009 0.000 0.996 40 V CB 0.668 32.498 31.823 0.011 0.000 0.995 40 V HN 0.946 nan 8.190 nan 0.000 0.476 41 N N 1.811 120.500 118.700 -0.018 0.000 2.727 41 N HA -0.169 4.571 4.740 0.000 0.000 0.251 41 N C 0.205 175.700 175.510 -0.025 0.000 1.040 41 N CA 0.447 53.486 53.050 -0.018 0.000 0.712 41 N CB -0.322 38.160 38.487 -0.009 0.000 0.912 41 N HN 0.687 nan 8.380 nan 0.000 0.545 42 S N 0.154 115.836 115.700 -0.031 0.000 2.585 42 S HA 0.486 4.956 4.470 0.000 0.000 0.273 42 S C 0.038 174.622 174.600 -0.027 0.000 1.339 42 S CA -0.206 57.976 58.200 -0.029 0.000 1.028 42 S CB 1.015 64.195 63.200 -0.034 0.000 0.906 42 S HN 0.191 nan 8.310 nan 0.000 0.528 43 V N 2.800 122.697 119.914 -0.029 0.000 2.711 43 V HA 0.700 4.820 4.120 0.000 0.000 0.304 43 V C 0.240 176.315 176.094 -0.032 0.000 1.097 43 V CA -0.475 61.800 62.300 -0.043 0.000 0.906 43 V CB 1.698 33.484 31.823 -0.062 0.000 1.015 43 V HN 1.043 nan 8.190 nan 0.000 0.427 44 G N 4.059 112.839 108.800 -0.034 0.000 2.687 44 G HA2 0.801 4.761 3.960 0.000 0.000 0.301 44 G HA3 0.801 4.761 3.960 0.000 0.000 0.301 44 G C -1.161 173.724 174.900 -0.026 0.000 1.416 44 G CA -0.782 44.310 45.100 -0.013 0.000 1.005 44 G HN 0.576 nan 8.290 nan 0.000 0.509 45 R N 0.452 120.947 120.500 -0.009 0.000 2.725 45 R HA 0.733 5.073 4.340 0.000 0.000 0.277 45 R C -1.769 174.500 176.300 -0.051 0.000 0.987 45 R CA -0.979 55.118 56.100 -0.004 0.000 0.901 45 R CB 2.905 33.222 30.300 0.029 0.000 1.207 45 R HN 0.440 nan 8.270 nan 0.000 0.463 46 V N 4.399 124.250 119.914 -0.105 0.000 2.577 46 V HA 0.565 4.685 4.120 0.000 0.000 0.303 46 V C -1.334 174.663 176.094 -0.162 0.000 1.042 46 V CA -0.634 61.504 62.300 -0.270 0.000 0.872 46 V CB 1.694 33.248 31.823 -0.449 0.000 0.998 46 V HN 0.589 nan 8.190 nan 0.000 0.423 47 L N 5.738 126.869 121.223 -0.152 0.000 2.341 47 L HA 0.545 4.885 4.340 0.000 0.000 0.267 47 L C -1.104 175.799 176.870 0.056 0.000 1.009 47 L CA -1.050 53.747 54.840 -0.071 0.000 0.819 47 L CB 2.038 44.031 42.059 -0.110 0.000 1.323 47 L HN 0.731 nan 8.230 nan 0.000 0.425 48 Y N 1.375 121.712 120.300 0.062 0.000 2.480 48 Y HA 0.291 4.841 4.550 0.000 0.000 0.341 48 Y C 1.028 176.859 175.900 -0.116 0.000 1.031 48 Y CA -0.129 57.935 58.100 -0.061 0.000 1.295 48 Y CB 1.204 39.498 38.460 -0.277 0.000 1.162 48 Y HN 0.751 nan 8.280 nan 0.000 0.523 49 A N 7.187 129.703 122.820 -0.506 0.000 1.873 49 A HA -0.289 4.031 4.320 0.000 0.000 0.219 49 A C 1.508 178.832 177.584 -0.434 0.000 1.269 49 A CA 1.875 53.658 52.037 -0.423 0.000 0.671 49 A CB -0.901 17.878 19.000 -0.368 0.000 0.842 49 A HN 0.865 nan 8.150 nan 0.000 0.460 50 M N 1.565 120.763 119.600 -0.669 0.000 2.249 50 M HA 0.188 4.668 4.480 0.000 0.000 0.340 50 M C -2.343 173.871 176.300 -0.144 0.000 1.166 50 M CA -1.476 53.611 55.300 -0.356 0.000 1.115 50 M CB 0.710 33.124 32.600 -0.309 0.000 1.606 50 M HN 0.178 nan 8.290 nan 0.000 0.448 51 P HA 0.226 nan 4.420 nan 0.000 0.284 51 P C -1.339 176.017 177.300 0.092 0.000 1.253 51 P CA -0.437 62.675 63.100 0.020 0.000 0.800 51 P CB 1.158 32.844 31.700 -0.024 0.000 0.961 52 V N 4.240 124.257 119.914 0.171 0.000 2.472 52 V HA 0.320 4.440 4.120 0.000 0.000 0.290 52 V C 1.137 177.330 176.094 0.166 0.000 1.037 52 V CA -0.687 61.747 62.300 0.224 0.000 0.908 52 V CB 1.247 33.296 31.823 0.376 0.000 0.985 52 V HN 0.544 nan 8.190 nan 0.000 0.454 53 R N 4.671 125.246 120.500 0.126 0.000 2.419 53 R HA 0.251 4.591 4.340 0.000 0.000 0.305 53 R C 1.089 177.465 176.300 0.127 0.000 1.242 53 R CA -0.215 55.915 56.100 0.049 0.000 1.105 53 R CB 0.113 30.425 30.300 0.019 0.000 1.116 53 R HN 0.891 nan 8.270 nan 0.000 0.523 54 I N 2.152 122.815 120.570 0.156 0.000 2.928 54 I HA 0.155 4.325 4.170 0.000 0.000 0.266 54 I C 0.103 176.457 176.117 0.396 0.000 1.234 54 I CA -0.040 61.452 61.300 0.319 0.000 1.483 54 I CB -0.166 38.069 38.000 0.392 0.000 1.097 54 I HN 0.387 nan 8.210 nan 0.000 0.455 55 W N 0.206 121.588 121.300 0.137 0.000 3.059 55 W HA 0.645 5.305 4.660 0.000 0.000 0.329 55 W C -1.699 174.872 176.519 0.087 0.000 1.246 55 W CA -1.146 56.267 57.345 0.114 0.000 1.190 55 W CB 0.658 30.183 29.460 0.107 0.000 1.423 55 W HN -0.205 nan 8.180 nan 0.000 0.571 56 S N 0.509 116.459 115.700 0.416 0.000 2.500 56 S HA 0.416 4.886 4.470 0.000 0.000 0.301 56 S C 0.774 175.628 174.600 0.423 0.000 1.092 56 S CA 0.179 58.515 58.200 0.226 0.000 1.030 56 S CB 1.770 65.057 63.200 0.144 0.000 1.031 56 S HN 0.590 nan 8.310 nan 0.000 0.483 57 S N 3.897 119.771 115.700 0.289 0.000 2.470 57 S HA 0.120 4.590 4.470 0.000 0.000 0.225 57 S C 1.865 176.580 174.600 0.191 0.000 1.006 57 S CA 0.470 58.880 58.200 0.350 0.000 0.934 57 S CB -0.504 62.858 63.200 0.270 0.000 0.778 57 S HN 0.863 nan 8.310 nan 0.000 0.517 58 A N 2.805 125.704 122.820 0.133 0.000 1.825 58 A HA -0.046 4.274 4.320 0.000 0.000 0.214 58 A C 2.564 180.205 177.584 0.095 0.000 1.206 58 A CA 2.241 54.333 52.037 0.092 0.000 0.609 58 A CB -1.661 17.378 19.000 0.066 0.000 0.851 58 A HN 0.710 nan 8.150 nan 0.000 0.445 59 T N -4.281 110.336 114.554 0.106 0.000 3.067 59 T HA 0.368 4.718 4.350 0.000 0.000 0.261 59 T C 1.548 176.313 174.700 0.110 0.000 1.110 59 T CA 1.176 63.333 62.100 0.095 0.000 1.113 59 T CB -0.035 68.886 68.868 0.089 0.000 0.917 59 T HN 1.844 nan 8.240 nan 0.000 0.499 60 G N 1.651 110.546 108.800 0.159 0.000 2.189 60 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 60 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 60 G C 0.019 175.004 174.900 0.142 0.000 0.975 60 G CA 0.261 45.451 45.100 0.149 0.000 0.644 60 G HN 0.704 nan 8.290 nan 0.000 0.537 61 N N -0.578 118.217 118.700 0.158 0.000 2.482 61 N HA 0.446 5.186 4.740 0.000 0.000 0.260 61 N C -0.193 175.454 175.510 0.227 0.000 1.236 61 N CA -0.050 53.089 53.050 0.149 0.000 0.938 61 N CB 1.383 39.944 38.487 0.124 0.000 1.128 61 N HN 0.090 nan 8.380 nan 0.000 0.448 62 V N 0.817 120.852 119.914 0.201 0.000 2.715 62 V HA 0.583 4.703 4.120 0.000 0.000 0.310 62 V C 0.039 176.290 176.094 0.262 0.000 1.054 62 V CA -0.796 61.674 62.300 0.283 0.000 0.928 62 V CB 1.663 33.632 31.823 0.243 0.000 1.007 62 V HN 0.784 nan 8.190 nan 0.000 0.437 63 A N 2.674 125.691 122.820 0.328 0.000 2.286 63 A HA 0.792 5.112 4.320 0.000 0.000 0.286 63 A C 0.164 177.955 177.584 0.345 0.000 1.097 63 A CA -0.266 51.951 52.037 0.299 0.000 0.821 63 A CB 0.661 19.857 19.000 0.326 0.000 1.076 63 A HN 0.773 nan 8.150 nan 0.000 0.490 64 S N -0.371 115.472 115.700 0.238 0.000 2.578 64 S HA 0.807 5.277 4.470 0.000 0.000 0.301 64 S C -0.983 173.724 174.600 0.179 0.000 1.091 64 S CA -0.306 57.993 58.200 0.164 0.000 1.032 64 S CB 1.090 64.299 63.200 0.015 0.000 1.064 64 S HN 0.916 nan 8.310 nan 0.000 0.508 65 F N 0.562 120.577 119.950 0.108 0.000 2.596 65 F HA 0.793 5.320 4.527 0.000 0.000 0.311 65 F C -1.701 174.014 175.800 -0.142 0.000 1.116 65 F CA -1.431 56.481 58.000 -0.146 0.000 0.957 65 F CB 0.643 39.488 39.000 -0.258 0.000 1.250 65 F HN 0.379 nan 8.300 nan 0.000 0.444 66 L N 2.984 124.187 121.223 -0.032 0.000 2.313 66 L HA 0.849 5.189 4.340 0.000 0.000 0.283 66 L C -0.649 176.172 176.870 -0.081 0.000 1.013 66 L CA 0.114 54.936 54.840 -0.031 0.000 0.816 66 L CB 1.612 43.609 42.059 -0.102 0.000 1.236 66 L HN 1.025 nan 8.230 nan 0.000 0.419 67 T N 3.075 117.684 114.554 0.091 0.000 3.041 67 T HA 0.769 5.119 4.350 0.000 0.000 0.321 67 T C -1.213 173.598 174.700 0.185 0.000 1.184 67 T CA -0.034 62.158 62.100 0.154 0.000 1.050 67 T CB 0.879 69.982 68.868 0.391 0.000 1.159 67 T HN 0.886 nan 8.240 nan 0.000 0.469 68 S N 3.125 118.963 115.700 0.230 0.000 2.599 68 S HA 0.997 5.467 4.470 0.000 0.000 0.287 68 S C -1.151 173.687 174.600 0.398 0.000 1.105 68 S CA -0.870 57.397 58.200 0.110 0.000 0.899 68 S CB 1.703 64.904 63.200 0.003 0.000 1.100 68 S HN 1.128 nan 8.310 nan 0.000 0.482 69 F N -1.730 118.336 119.950 0.193 0.000 2.725 69 F HA 0.795 5.322 4.527 0.000 0.000 0.309 69 F C -0.969 174.873 175.800 0.069 0.000 1.132 69 F CA -0.870 57.266 58.000 0.225 0.000 0.957 69 F CB 0.880 40.060 39.000 0.301 0.000 1.286 69 F HN 0.820 nan 8.300 nan 0.000 0.440 70 S N 1.670 117.524 115.700 0.257 0.000 2.536 70 S HA 0.939 5.409 4.470 0.000 0.000 0.298 70 S C -1.193 173.487 174.600 0.132 0.000 1.083 70 S CA -0.567 57.645 58.200 0.020 0.000 0.995 70 S CB 2.113 65.301 63.200 -0.021 0.000 1.058 70 S HN 1.371 nan 8.310 nan 0.000 0.488 71 F N -1.048 118.940 119.950 0.064 0.000 2.685 71 F HA 0.877 5.404 4.527 0.000 0.000 0.315 71 F C -0.860 174.968 175.800 0.047 0.000 1.126 71 F CA -1.042 56.976 58.000 0.030 0.000 0.950 71 F CB 1.236 40.229 39.000 -0.012 0.000 1.360 71 F HN 0.808 nan 8.300 nan 0.000 0.469 72 E N 1.594 122.032 120.200 0.396 0.000 2.340 72 E HA 0.619 4.969 4.350 0.000 0.000 0.273 72 E C -2.000 174.792 176.600 0.320 0.000 0.891 72 E CA -1.027 55.540 56.400 0.279 0.000 0.757 72 E CB 2.404 32.184 29.700 0.134 0.000 1.231 72 E HN 0.850 nan 8.360 nan 0.000 0.439 73 M N 3.468 123.232 119.600 0.273 0.000 2.204 73 M HA 0.364 4.844 4.480 0.000 0.000 0.293 73 M C -1.064 175.298 176.300 0.103 0.000 0.994 73 M CA -0.618 54.803 55.300 0.202 0.000 0.925 73 M CB 2.144 34.911 32.600 0.278 0.000 1.577 73 M HN 0.306 nan 8.290 nan 0.000 0.439 74 K N 2.270 122.692 120.400 0.037 0.000 2.397 74 K HA 0.367 4.687 4.320 0.000 0.000 0.253 74 K C -1.113 175.481 176.600 -0.009 0.000 0.932 74 K CA -0.690 55.608 56.287 0.018 0.000 0.795 74 K CB 1.532 34.042 32.500 0.016 0.000 1.159 74 K HN 0.512 nan 8.250 nan 0.000 0.424 75 D N 2.681 123.086 120.400 0.009 0.000 2.349 75 D HA 0.240 4.880 4.640 0.000 0.000 0.239 75 D C 0.415 176.723 176.300 0.013 0.000 1.315 75 D CA 0.307 54.315 54.000 0.014 0.000 0.937 75 D CB 0.420 41.237 40.800 0.030 0.000 1.133 75 D HN 0.580 nan 8.370 nan 0.000 0.489 76 I N -4.844 115.750 120.570 0.040 0.000 2.882 76 I HA 0.369 4.539 4.170 0.000 0.000 0.298 76 I C -1.259 174.927 176.117 0.115 0.000 1.462 76 I CA -1.222 60.114 61.300 0.060 0.000 1.000 76 I CB 1.906 39.928 38.000 0.036 0.000 1.340 76 I HN -0.010 nan 8.210 nan 0.000 0.462 77 K N 2.286 122.751 120.400 0.108 0.000 2.185 77 K HA 0.376 4.696 4.320 0.000 0.000 0.271 77 K C -0.969 175.738 176.600 0.178 0.000 1.013 77 K CA -0.469 55.873 56.287 0.092 0.000 0.943 77 K CB 0.765 33.293 32.500 0.047 0.000 0.998 77 K HN 0.547 nan 8.250 nan 0.000 0.468 78 D N 1.128 121.510 120.400 -0.029 0.000 2.623 78 D HA 0.104 4.744 4.640 0.000 0.000 0.252 78 D C -0.726 175.462 176.300 -0.186 0.000 1.294 78 D CA -0.123 53.811 54.000 -0.109 0.000 0.824 78 D CB 0.019 40.717 40.800 -0.169 0.000 1.070 78 D HN 0.322 nan 8.370 nan 0.000 0.487 79 Y N 0.875 121.171 120.300 -0.006 0.000 2.295 79 Y HA 0.376 4.926 4.550 0.000 0.000 0.331 79 Y C 0.888 176.788 175.900 0.001 0.000 1.311 79 Y CA -0.594 57.500 58.100 -0.010 0.000 1.430 79 Y CB 0.600 39.045 38.460 -0.025 0.000 1.339 79 Y HN -0.213 nan 8.280 nan 0.000 0.552 80 D N 1.593 122.094 120.400 0.168 0.000 2.168 80 D HA 0.285 4.925 4.640 0.000 0.000 0.246 80 D C -2.667 173.702 176.300 0.115 0.000 1.050 80 D CA -2.074 52.003 54.000 0.128 0.000 0.857 80 D CB 1.028 41.911 40.800 0.139 0.000 1.169 80 D HN 0.123 nan 8.370 nan 0.000 0.453 81 P HA 0.168 nan 4.420 nan 0.000 0.259 81 P C -1.198 176.171 177.300 0.115 0.000 1.163 81 P CA 0.382 63.540 63.100 0.097 0.000 0.760 81 P CB 0.434 32.206 31.700 0.120 0.000 0.762 82 A N 3.239 126.108 122.820 0.082 0.000 2.459 82 A HA 0.500 4.820 4.320 0.000 0.000 0.296 82 A C -0.439 177.272 177.584 0.213 0.000 1.039 82 A CA -0.393 51.693 52.037 0.081 0.000 0.698 82 A CB 1.125 20.073 19.000 -0.087 0.000 1.261 82 A HN 0.430 nan 8.150 nan 0.000 0.405 83 D N 0.463 120.981 120.400 0.195 0.000 2.502 83 D HA 0.453 5.093 4.640 0.000 0.000 0.232 83 D C 0.646 177.051 176.300 0.175 0.000 1.137 83 D CA 1.103 55.209 54.000 0.177 0.000 0.827 83 D CB 1.273 42.149 40.800 0.126 0.000 1.141 83 D HN 1.204 nan 8.370 nan 0.000 0.517 84 G N 0.015 108.880 108.800 0.108 0.000 2.362 84 G HA2 0.239 4.199 3.960 0.000 0.000 0.288 84 G HA3 0.239 4.199 3.960 0.000 0.000 0.288 84 G C -1.838 172.918 174.900 -0.240 0.000 1.305 84 G CA -0.990 44.134 45.100 0.039 0.000 0.910 84 G HN 0.005 nan 8.290 nan 0.000 0.518 85 I N 0.337 120.811 120.570 -0.161 0.000 2.740 85 I HA 0.724 4.894 4.170 0.000 0.000 0.303 85 I C -0.506 175.620 176.117 0.014 0.000 1.044 85 I CA -1.052 60.110 61.300 -0.230 0.000 1.064 85 I CB 2.281 40.025 38.000 -0.428 0.000 1.249 85 I HN 0.605 nan 8.210 nan 0.000 0.433 86 I N 4.667 125.244 120.570 0.011 0.000 2.534 86 I HA 0.373 4.543 4.170 0.000 0.000 0.288 86 I C -1.548 174.643 176.117 0.124 0.000 1.077 86 I CA -0.590 60.761 61.300 0.084 0.000 1.051 86 I CB 1.765 39.710 38.000 -0.091 0.000 1.234 86 I HN 0.440 nan 8.210 nan 0.000 0.425 87 F N 9.663 129.628 119.950 0.026 0.000 2.396 87 F HA 0.669 5.196 4.527 0.000 0.000 0.343 87 F C -1.100 174.683 175.800 -0.027 0.000 1.104 87 F CA -0.475 57.361 58.000 -0.274 0.000 1.161 87 F CB 0.859 39.775 39.000 -0.140 0.000 1.146 87 F HN 0.353 nan 8.300 nan 0.000 0.522 88 F N 4.987 124.249 119.950 -1.147 0.000 2.693 88 F HA 0.737 5.264 4.527 0.000 0.000 0.309 88 F C -2.156 173.167 175.800 -0.795 0.000 1.129 88 F CA -1.580 55.977 58.000 -0.739 0.000 0.948 88 F CB 1.030 39.754 39.000 -0.460 0.000 1.315 88 F HN 0.254 nan 8.300 nan 0.000 0.447 89 I N 2.471 122.799 120.570 -0.404 0.000 2.465 89 I HA 0.827 4.997 4.170 0.000 0.000 0.291 89 I C -0.344 175.692 176.117 -0.134 0.000 1.014 89 I CA -0.878 60.062 61.300 -0.601 0.000 1.093 89 I CB 1.604 39.229 38.000 -0.625 0.000 1.267 89 I HN 1.013 nan 8.210 nan 0.000 0.431 90 A N 7.070 129.779 122.820 -0.185 0.000 2.564 90 A HA 0.916 5.236 4.320 0.000 0.000 0.288 90 A C -2.929 174.570 177.584 -0.143 0.000 1.164 90 A CA -1.726 50.302 52.037 -0.016 0.000 0.712 90 A CB 1.608 20.730 19.000 0.202 0.000 1.303 90 A HN 0.365 nan 8.150 nan 0.000 0.418 91 P HA 0.162 nan 4.420 nan 0.000 0.272 91 P C 0.275 177.498 177.300 -0.130 0.000 1.240 91 P CA -0.066 62.915 63.100 -0.199 0.000 0.791 91 P CB 0.413 31.921 31.700 -0.320 0.000 0.978 92 E N 0.641 120.777 120.200 -0.106 0.000 2.472 92 E HA -0.169 4.181 4.350 0.000 0.000 0.200 92 E C -0.071 176.490 176.600 -0.065 0.000 1.046 92 E CA 0.916 57.267 56.400 -0.081 0.000 0.871 92 E CB -0.656 29.001 29.700 -0.071 0.000 0.806 92 E HN 0.432 nan 8.360 nan 0.000 0.533 93 D N 0.464 120.824 120.400 -0.066 0.000 2.388 93 D HA -0.027 4.613 4.640 0.000 0.000 0.221 93 D C 0.168 176.445 176.300 -0.038 0.000 1.133 93 D CA -0.304 53.668 54.000 -0.046 0.000 0.831 93 D CB 0.367 41.144 40.800 -0.039 0.000 0.962 93 D HN -0.027 nan 8.370 nan 0.000 0.502 94 T N 0.353 114.885 114.554 -0.036 0.000 2.902 94 T HA 0.130 4.480 4.350 0.000 0.000 0.301 94 T C -0.326 174.371 174.700 -0.006 0.000 1.012 94 T CA 0.049 62.143 62.100 -0.011 0.000 1.151 94 T CB 0.422 69.317 68.868 0.045 0.000 0.946 94 T HN 0.055 nan 8.240 nan 0.000 0.542 95 Q N 3.264 123.053 119.800 -0.019 0.000 2.544 95 Q HA 0.456 4.796 4.340 0.000 0.000 0.291 95 Q C -0.155 175.813 176.000 -0.052 0.000 1.068 95 Q CA -0.865 54.923 55.803 -0.025 0.000 0.785 95 Q CB 1.846 30.572 28.738 -0.020 0.000 1.481 95 Q HN 0.730 nan 8.270 nan 0.000 0.430 96 I N 2.949 123.486 120.570 -0.054 0.000 2.587 96 I HA 0.065 4.235 4.170 0.000 0.000 0.284 96 I C -1.856 174.223 176.117 -0.063 0.000 1.134 96 I CA -1.375 59.877 61.300 -0.081 0.000 1.410 96 I CB 0.110 38.072 38.000 -0.065 0.000 1.392 96 I HN 0.168 nan 8.210 nan 0.000 0.545 97 P HA -0.106 nan 4.420 nan 0.000 0.263 97 P C -0.324 176.959 177.300 -0.029 0.000 1.162 97 P CA 0.077 63.151 63.100 -0.044 0.000 0.758 97 P CB 0.408 32.078 31.700 -0.049 0.000 0.773 98 A N 3.940 126.751 122.820 -0.016 0.000 2.565 98 A HA 0.384 4.704 4.320 0.000 0.000 0.237 98 A C 1.511 179.091 177.584 -0.008 0.000 1.053 98 A CA 0.454 52.485 52.037 -0.010 0.000 0.755 98 A CB -1.004 17.994 19.000 -0.004 0.000 0.980 98 A HN 0.946 nan 8.150 nan 0.000 0.506 99 G N 1.986 110.781 108.800 -0.008 0.000 2.390 99 G HA2 -0.160 3.800 3.960 0.000 0.000 0.299 99 G HA3 -0.160 3.800 3.960 0.000 0.000 0.299 99 G C 0.549 175.445 174.900 -0.006 0.000 1.002 99 G CA 0.851 45.948 45.100 -0.005 0.000 0.979 99 G HN 1.790 nan 8.290 nan 0.000 0.513 100 S N -1.097 114.594 115.700 -0.015 0.000 2.563 100 S HA 0.353 4.823 4.470 0.000 0.000 0.269 100 S C 1.688 176.282 174.600 -0.010 0.000 1.364 100 S CA 0.560 58.747 58.200 -0.020 0.000 1.010 100 S CB 0.256 63.431 63.200 -0.041 0.000 0.877 100 S HN 1.313 nan 8.310 nan 0.000 0.549 101 I N 0.001 120.568 120.570 -0.005 0.000 4.338 101 I HA 0.460 4.630 4.170 0.000 0.000 0.329 101 I C 1.113 177.230 176.117 0.001 0.000 1.378 101 I CA 0.018 61.322 61.300 0.007 0.000 1.170 101 I CB -0.511 37.507 38.000 0.030 0.000 1.206 101 I HN 0.860 nan 8.210 nan 0.000 0.432 102 G N 2.509 111.297 108.800 -0.021 0.000 2.686 102 G HA2 -0.304 3.656 3.960 0.000 0.000 0.329 102 G HA3 -0.304 3.656 3.960 0.000 0.000 0.329 102 G C 1.075 175.964 174.900 -0.018 0.000 1.187 102 G CA 1.177 46.254 45.100 -0.038 0.000 0.965 102 G HN 1.522 nan 8.290 nan 0.000 0.549 103 G N -0.592 108.203 108.800 -0.008 0.000 2.672 103 G HA2 0.115 4.075 3.960 0.000 0.000 0.324 103 G HA3 0.115 4.075 3.960 0.000 0.000 0.324 103 G C 1.696 176.617 174.900 0.036 0.000 1.286 103 G CA 2.321 47.430 45.100 0.015 0.000 1.004 103 G HN 2.400 nan 8.290 nan 0.000 0.548 104 G N -0.337 108.541 108.800 0.129 0.000 3.210 104 G HA2 0.361 4.321 3.960 0.000 0.000 0.220 104 G HA3 0.361 4.321 3.960 0.000 0.000 0.220 104 G C 1.431 176.191 174.900 -0.233 0.000 1.200 104 G CA 1.782 46.931 45.100 0.082 0.000 0.834 104 G HN 1.680 nan 8.290 nan 0.000 0.524 105 T N -1.844 112.599 114.554 -0.186 0.000 3.044 105 T HA 0.154 4.504 4.350 0.000 0.000 0.250 105 T C 1.626 176.175 174.700 -0.252 0.000 1.081 105 T CA 0.129 62.067 62.100 -0.270 0.000 1.040 105 T CB -0.235 68.546 68.868 -0.145 0.000 0.962 105 T HN 0.376 nan 8.240 nan 0.000 0.506 106 L N 0.441 121.544 121.223 -0.200 0.000 4.367 106 L HA -0.242 4.098 4.340 0.000 0.000 0.424 106 L C 1.416 178.112 176.870 -0.290 0.000 1.152 106 L CA 0.505 55.208 54.840 -0.229 0.000 0.974 106 L CB -2.410 39.496 42.059 -0.255 0.000 2.012 106 L HN 0.679 nan 8.230 nan 0.000 0.922 107 G N -0.823 107.827 108.800 -0.250 0.000 2.153 107 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 107 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 107 G C 0.531 175.194 174.900 -0.396 0.000 0.994 107 G CA 0.785 45.730 45.100 -0.257 0.000 0.698 107 G HN 1.048 nan 8.290 nan 0.000 0.521 108 V N -2.982 116.626 119.914 -0.510 0.000 3.548 108 V HA 0.650 4.770 4.120 0.000 0.000 0.279 108 V C 0.867 176.726 176.094 -0.392 0.000 1.446 108 V CA 1.166 63.011 62.300 -0.760 0.000 1.023 108 V CB 0.330 31.224 31.823 -1.548 0.000 0.820 108 V HN 1.387 nan 8.190 nan 0.000 0.438 109 S N 0.944 116.522 115.700 -0.204 0.000 2.667 109 S HA 0.678 5.148 4.470 0.000 0.000 0.292 109 S C -0.656 173.930 174.600 -0.023 0.000 1.126 109 S CA -0.153 58.035 58.200 -0.020 0.000 0.881 109 S CB 2.238 65.458 63.200 0.033 0.000 1.132 109 S HN 0.499 nan 8.310 nan 0.000 0.492 110 D N 0.514 120.930 120.400 0.027 0.000 2.376 110 D HA 0.257 4.897 4.640 0.000 0.000 0.268 110 D C 1.146 177.492 176.300 0.076 0.000 1.252 110 D CA -0.248 53.774 54.000 0.037 0.000 1.041 110 D CB -0.940 39.886 40.800 0.043 0.000 1.109 110 D HN 0.430 nan 8.370 nan 0.000 0.552 111 T N -0.994 113.612 114.554 0.087 0.000 2.833 111 T HA -0.084 4.266 4.350 0.000 0.000 0.269 111 T C 1.465 176.285 174.700 0.200 0.000 1.054 111 T CA 0.918 63.096 62.100 0.130 0.000 1.135 111 T CB -0.100 68.815 68.868 0.078 0.000 0.869 111 T HN 0.282 nan 8.240 nan 0.000 0.466 112 K N 0.371 120.865 120.400 0.156 0.000 2.365 112 K HA 0.129 4.449 4.320 0.000 0.000 0.199 112 K C 1.807 178.592 176.600 0.308 0.000 1.045 112 K CA 0.787 57.173 56.287 0.164 0.000 0.962 112 K CB -0.258 32.296 32.500 0.090 0.000 0.759 112 K HN 0.512 nan 8.250 nan 0.000 0.469 113 G N 0.365 109.337 108.800 0.287 0.000 2.179 113 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 113 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 113 G C 0.226 175.183 174.900 0.095 0.000 0.990 113 G CA 0.132 45.336 45.100 0.173 0.000 0.646 113 G HN 0.545 nan 8.290 nan 0.000 0.517 114 A N -0.246 122.629 122.820 0.092 0.000 2.302 114 A HA 0.991 5.311 4.320 0.000 0.000 0.285 114 A C 0.824 178.458 177.584 0.083 0.000 1.105 114 A CA 0.801 52.870 52.037 0.054 0.000 0.816 114 A CB 1.352 20.369 19.000 0.029 0.000 1.067 114 A HN 2.011 nan 8.150 nan 0.000 0.489 115 G N -0.946 107.897 108.800 0.072 0.000 2.554 115 G HA2 0.481 4.441 3.960 0.000 0.000 0.306 115 G HA3 0.481 4.441 3.960 0.000 0.000 0.306 115 G C -1.461 173.509 174.900 0.115 0.000 1.320 115 G CA -0.513 44.692 45.100 0.174 0.000 0.800 115 G HN 0.997 nan 8.290 nan 0.000 0.481 116 H N -0.268 118.876 119.070 0.122 0.000 2.541 116 H HA 0.598 5.154 4.556 0.000 0.000 0.246 116 H C -0.901 174.511 175.328 0.139 0.000 1.341 116 H CA -0.929 55.140 56.048 0.035 0.000 1.469 116 H CB 0.153 29.938 29.762 0.038 0.000 1.472 116 H HN 0.580 nan 8.280 nan 0.000 0.503 117 F N 1.297 121.331 119.950 0.139 0.000 2.807 117 F HA 0.592 5.119 4.527 -0.000 0.000 0.316 117 F C -2.456 173.365 175.800 0.035 0.000 1.162 117 F CA -1.057 56.979 58.000 0.060 0.000 0.910 117 F CB 0.736 39.720 39.000 -0.027 0.000 1.314 117 F HN -0.046 nan 8.300 nan 0.000 0.454 118 V N 1.049 121.075 119.914 0.187 0.000 2.638 118 V HA 0.967 5.087 4.120 0.000 0.000 0.306 118 V C -0.156 176.100 176.094 0.270 0.000 1.052 118 V CA -0.003 62.344 62.300 0.078 0.000 0.885 118 V CB 1.184 33.024 31.823 0.029 0.000 0.999 118 V HN 1.434 nan 8.190 nan 0.000 0.424 119 G N 2.308 111.278 108.800 0.283 0.000 2.523 119 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 119 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 119 G C -1.942 173.107 174.900 0.249 0.000 1.450 119 G CA -0.527 44.739 45.100 0.278 0.000 0.790 119 G HN 0.520 nan 8.290 nan 0.000 0.496 120 V N 1.138 121.230 119.914 0.298 0.000 2.394 120 V HA 0.508 4.628 4.120 0.000 0.000 0.282 120 V C 0.243 176.334 176.094 -0.005 0.000 1.031 120 V CA -0.488 61.894 62.300 0.136 0.000 0.881 120 V CB 0.947 32.907 31.823 0.229 0.000 0.982 120 V HN 0.923 nan 8.190 nan 0.000 0.451 121 E N 3.826 123.898 120.200 -0.214 0.000 2.212 121 E HA 0.630 4.980 4.350 0.000 0.000 0.270 121 E C -1.542 174.686 176.600 -0.619 0.000 0.956 121 E CA -0.750 55.516 56.400 -0.223 0.000 0.825 121 E CB 1.755 31.403 29.700 -0.087 0.000 1.167 121 E HN 0.419 nan 8.360 nan 0.000 0.400 122 F N 1.239 121.125 119.950 -0.107 0.000 2.531 122 F HA 0.212 4.739 4.527 0.000 0.000 0.333 122 F C -0.251 175.536 175.800 -0.023 0.000 1.292 122 F CA -0.947 56.969 58.000 -0.140 0.000 1.184 122 F CB 0.822 39.696 39.000 -0.210 0.000 1.426 122 F HN 0.445 nan 8.300 nan 0.000 0.559 123 D N 1.177 121.514 120.400 -0.105 0.000 2.383 123 D HA 0.083 4.723 4.640 0.000 0.000 0.252 123 D C 1.100 177.385 176.300 -0.025 0.000 1.166 123 D CA 0.464 54.366 54.000 -0.163 0.000 0.879 123 D CB 1.297 41.786 40.800 -0.518 0.000 1.164 123 D HN 0.487 nan 8.370 nan 0.000 0.462 124 T N 0.940 115.589 114.554 0.158 0.000 3.091 124 T HA 0.125 4.475 4.350 0.000 0.000 0.277 124 T C -0.108 174.752 174.700 0.268 0.000 0.996 124 T CA -0.432 61.799 62.100 0.217 0.000 0.897 124 T CB -0.298 68.715 68.868 0.240 0.000 1.109 124 T HN 0.290 nan 8.240 nan 0.000 0.534 125 Y N 1.377 121.762 120.300 0.141 0.000 2.338 125 Y HA 0.631 5.181 4.550 0.000 0.000 0.333 125 Y C -0.365 175.656 175.900 0.202 0.000 0.968 125 Y CA -1.470 56.721 58.100 0.152 0.000 1.123 125 Y CB 2.317 40.856 38.460 0.133 0.000 1.165 125 Y HN 0.056 nan 8.280 nan 0.000 0.452 126 S N 5.083 120.559 115.700 -0.372 0.000 2.498 126 S HA 0.181 4.651 4.470 0.000 0.000 0.314 126 S C -0.732 173.728 174.600 -0.235 0.000 1.141 126 S CA -0.370 57.717 58.200 -0.188 0.000 1.087 126 S CB -0.950 62.151 63.200 -0.166 0.000 1.178 126 S HN 0.658 nan 8.310 nan 0.000 0.533 127 N N 2.631 121.369 118.700 0.064 0.000 2.767 127 N HA 0.117 4.857 4.740 0.000 0.000 0.238 127 N C 1.169 176.737 175.510 0.097 0.000 1.083 127 N CA -0.226 52.934 53.050 0.184 0.000 0.964 127 N CB 1.060 39.855 38.487 0.514 0.000 1.252 127 N HN 0.563 nan 8.380 nan 0.000 0.512 128 S N 0.723 116.423 115.700 0.001 0.000 2.461 128 S HA -0.283 4.187 4.470 0.000 0.000 0.249 128 S C 1.484 176.038 174.600 -0.076 0.000 1.012 128 S CA 1.124 59.306 58.200 -0.031 0.000 0.982 128 S CB -0.192 62.985 63.200 -0.038 0.000 0.764 128 S HN 0.664 nan 8.310 nan 0.000 0.506 129 E N 0.597 120.689 120.200 -0.179 0.000 2.435 129 E HA -0.084 4.266 4.350 0.000 0.000 0.195 129 E C 0.342 176.685 176.600 -0.427 0.000 1.029 129 E CA 0.524 56.713 56.400 -0.352 0.000 0.865 129 E CB -0.492 28.894 29.700 -0.523 0.000 0.833 129 E HN 0.840 nan 8.360 nan 0.000 0.510 130 Y N 1.070 121.390 120.300 0.034 0.000 2.660 130 Y HA 0.309 4.859 4.550 0.000 0.000 0.254 130 Y C 0.053 175.962 175.900 0.015 0.000 1.176 130 Y CA -0.676 57.445 58.100 0.034 0.000 1.195 130 Y CB 0.176 38.672 38.460 0.061 0.000 1.190 130 Y HN -0.140 nan 8.280 nan 0.000 0.535 131 N N 0.865 119.613 118.700 0.080 0.000 2.725 131 N HA -0.204 4.536 4.740 0.000 0.000 0.249 131 N C -1.066 174.447 175.510 0.005 0.000 1.103 131 N CA 0.957 54.024 53.050 0.029 0.000 0.707 131 N CB -0.929 37.572 38.487 0.024 0.000 1.043 131 N HN 0.435 nan 8.380 nan 0.000 0.553 132 D N 1.007 121.421 120.400 0.025 0.000 2.443 132 D HA 0.180 4.820 4.640 0.000 0.000 0.239 132 D C -1.815 174.378 176.300 -0.179 0.000 1.136 132 D CA -0.678 53.275 54.000 -0.078 0.000 0.879 132 D CB 0.556 41.397 40.800 0.069 0.000 1.195 132 D HN 0.118 nan 8.370 nan 0.000 0.443 133 P HA 0.044 nan 4.420 nan 0.000 0.268 133 P C -1.782 175.454 177.300 -0.106 0.000 1.208 133 P CA -0.802 62.157 63.100 -0.234 0.000 0.777 133 P CB 0.193 31.707 31.700 -0.309 0.000 0.875 134 P HA -0.096 nan 4.420 nan 0.000 0.231 134 P C 0.129 177.445 177.300 0.027 0.000 1.158 134 P CA 1.337 64.430 63.100 -0.012 0.000 0.763 134 P CB -0.020 31.675 31.700 -0.007 0.000 0.805 135 T N -4.394 110.208 114.554 0.080 0.000 2.838 135 T HA 0.343 4.693 4.350 0.000 0.000 0.292 135 T C -0.626 174.249 174.700 0.293 0.000 1.113 135 T CA -0.908 61.274 62.100 0.135 0.000 1.008 135 T CB 0.963 69.894 68.868 0.106 0.000 1.259 135 T HN -0.311 nan 8.240 nan 0.000 0.520 136 D N 2.223 122.766 120.400 0.238 0.000 2.515 136 D HA 0.246 4.886 4.640 0.000 0.000 0.232 136 D C 0.341 176.898 176.300 0.428 0.000 1.157 136 D CA 0.978 55.146 54.000 0.280 0.000 0.871 136 D CB 0.067 40.958 40.800 0.152 0.000 1.200 136 D HN 0.805 nan 8.370 nan 0.000 0.466 137 H N -2.324 116.967 119.070 0.368 0.000 3.014 137 H HA 0.563 5.119 4.556 0.000 0.000 0.337 137 H C -1.440 174.013 175.328 0.208 0.000 1.320 137 H CA -1.009 55.222 56.048 0.305 0.000 1.128 137 H CB 0.082 29.939 29.762 0.158 0.000 1.862 137 H HN 0.082 nan 8.280 nan 0.000 0.536 138 V N 0.386 120.362 119.914 0.102 0.000 2.581 138 V HA 0.751 4.871 4.120 0.000 0.000 0.303 138 V C 0.547 176.591 176.094 -0.083 0.000 1.041 138 V CA 0.064 62.206 62.300 -0.264 0.000 0.907 138 V CB 1.473 33.051 31.823 -0.408 0.000 0.994 138 V HN 1.106 nan 8.190 nan 0.000 0.442 139 G N 3.140 111.847 108.800 -0.155 0.000 2.692 139 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 139 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 139 G C -1.644 173.238 174.900 -0.030 0.000 1.423 139 G CA -0.638 44.453 45.100 -0.014 0.000 0.843 139 G HN 0.384 nan 8.290 nan 0.000 0.486 140 I N 1.204 121.786 120.570 0.020 0.000 2.392 140 I HA 0.414 4.584 4.170 0.000 0.000 0.295 140 I C -0.953 175.193 176.117 0.049 0.000 0.985 140 I CA -0.694 60.635 61.300 0.048 0.000 1.221 140 I CB 1.654 39.688 38.000 0.055 0.000 1.366 140 I HN 0.295 nan 8.210 nan 0.000 0.467 141 D N 5.115 125.555 120.400 0.067 0.000 2.505 141 D HA 0.466 5.106 4.640 0.000 0.000 0.249 141 D C -0.718 175.505 176.300 -0.129 0.000 1.082 141 D CA -0.195 53.816 54.000 0.019 0.000 0.839 141 D CB 2.911 43.819 40.800 0.180 0.000 1.317 141 D HN 0.049 nan 8.370 nan 0.000 0.497 142 V N 3.251 123.034 119.914 -0.219 0.000 2.357 142 V HA 0.266 4.386 4.120 0.000 0.000 0.281 142 V C 0.465 176.320 176.094 -0.398 0.000 1.015 142 V CA -0.795 61.334 62.300 -0.284 0.000 0.827 142 V CB 0.496 32.236 31.823 -0.138 0.000 1.018 142 V HN 0.711 nan 8.190 nan 0.000 0.432 143 N N 2.066 120.345 118.700 -0.703 0.000 2.714 143 N HA -0.196 4.544 4.740 0.000 0.000 0.250 143 N C 0.064 175.339 175.510 -0.392 0.000 1.117 143 N CA 1.013 53.712 53.050 -0.586 0.000 0.719 143 N CB -0.335 37.966 38.487 -0.309 0.000 1.081 143 N HN 0.756 nan 8.380 nan 0.000 0.557 144 S N -1.211 114.243 115.700 -0.410 0.000 2.578 144 S HA 0.307 4.777 4.470 0.000 0.000 0.285 144 S C 0.421 175.035 174.600 0.023 0.000 1.126 144 S CA -0.351 57.794 58.200 -0.092 0.000 0.878 144 S CB 1.333 64.503 63.200 -0.050 0.000 1.091 144 S HN 0.326 nan 8.310 nan 0.000 0.450 145 V N 0.129 120.076 119.914 0.054 0.000 3.573 145 V HA 0.323 4.443 4.120 0.000 0.000 0.270 145 V C 0.624 176.736 176.094 0.030 0.000 1.221 145 V CA 1.009 63.310 62.300 0.002 0.000 1.163 145 V CB -0.696 30.966 31.823 -0.268 0.000 0.847 145 V HN 0.771 nan 8.190 nan 0.000 0.468 146 D N 1.946 122.392 120.400 0.076 0.000 2.494 146 D HA 0.206 4.846 4.640 0.000 0.000 0.217 146 D C 0.384 176.716 176.300 0.054 0.000 1.153 146 D CA 0.206 54.270 54.000 0.106 0.000 0.954 146 D CB 0.309 41.177 40.800 0.114 0.000 1.034 146 D HN 0.406 nan 8.370 nan 0.000 0.518 147 S N 1.409 117.146 115.700 0.061 0.000 2.558 147 S HA -0.065 4.405 4.470 0.000 0.000 0.297 147 S C 1.735 176.347 174.600 0.020 0.000 1.283 147 S CA -0.554 57.673 58.200 0.045 0.000 1.044 147 S CB 1.327 64.567 63.200 0.067 0.000 0.789 147 S HN 0.360 nan 8.310 nan 0.000 0.500 148 V N 2.160 122.080 119.914 0.011 0.000 2.535 148 V HA 0.102 4.222 4.120 0.000 0.000 0.246 148 V C 0.896 176.996 176.094 0.011 0.000 1.045 148 V CA 1.448 63.750 62.300 0.003 0.000 1.058 148 V CB -0.256 31.567 31.823 -0.001 0.000 0.689 148 V HN 0.771 nan 8.190 nan 0.000 0.461 149 K N -0.181 120.231 120.400 0.019 0.000 2.542 149 K HA 0.469 4.789 4.320 0.000 0.000 0.259 149 K C -0.916 175.704 176.600 0.032 0.000 0.932 149 K CA -0.214 56.086 56.287 0.021 0.000 0.820 149 K CB 2.284 34.797 32.500 0.022 0.000 1.345 149 K HN 0.244 nan 8.250 nan 0.000 0.432 150 T N -1.253 113.321 114.554 0.034 0.000 2.864 150 T HA 0.717 5.067 4.350 0.000 0.000 0.289 150 T C -1.326 173.414 174.700 0.067 0.000 1.082 150 T CA -0.766 61.372 62.100 0.062 0.000 1.009 150 T CB 1.729 70.631 68.868 0.056 0.000 1.234 150 T HN 0.362 nan 8.240 nan 0.000 0.526 151 V N 1.035 121.015 119.914 0.109 0.000 2.932 151 V HA 0.646 4.766 4.120 0.000 0.000 0.307 151 V C -3.015 173.198 176.094 0.199 0.000 1.147 151 V CA -2.343 60.028 62.300 0.119 0.000 0.951 151 V CB 2.402 34.281 31.823 0.092 0.000 1.031 151 V HN 0.895 nan 8.190 nan 0.000 0.426 152 P HA 0.287 nan 4.420 nan 0.000 0.271 152 P C -1.688 175.816 177.300 0.340 0.000 1.220 152 P CA 0.492 63.730 63.100 0.231 0.000 0.768 152 P CB 0.230 32.020 31.700 0.151 0.000 0.848 153 W N 3.911 125.289 121.300 0.131 0.000 3.118 153 W HA 0.496 5.156 4.660 0.000 0.000 0.328 153 W C -1.794 174.804 176.519 0.132 0.000 1.239 153 W CA -0.577 56.849 57.345 0.134 0.000 1.176 153 W CB 1.481 31.041 29.460 0.166 0.000 1.433 153 W HN 0.154 nan 8.180 nan 0.000 0.562 154 N N 1.885 120.201 118.700 -0.640 0.000 2.314 154 N HA 0.506 5.246 4.740 0.000 0.000 0.304 154 N C -1.699 173.080 175.510 -1.218 0.000 1.073 154 N CA -0.353 52.312 53.050 -0.641 0.000 0.822 154 N CB 2.288 40.580 38.487 -0.325 0.000 1.280 154 N HN 0.276 nan 8.380 nan 0.000 0.489 155 S N 2.407 117.657 115.700 -0.750 0.000 2.461 155 S HA 0.444 4.914 4.470 0.000 0.000 0.322 155 S C -1.074 173.376 174.600 -0.250 0.000 1.063 155 S CA -0.609 57.228 58.200 -0.606 0.000 1.120 155 S CB -0.131 62.918 63.200 -0.251 0.000 0.968 155 S HN 0.344 nan 8.310 nan 0.000 0.467 156 V N 4.960 124.761 119.914 -0.189 0.000 2.370 156 V HA 0.362 4.482 4.120 0.000 0.000 0.279 156 V C 0.765 176.853 176.094 -0.010 0.000 1.029 156 V CA -0.721 61.531 62.300 -0.080 0.000 0.870 156 V CB 1.311 33.089 31.823 -0.075 0.000 0.984 156 V HN 0.895 nan 8.190 nan 0.000 0.451 157 S N 4.375 120.077 115.700 0.003 0.000 2.593 157 S HA 0.281 4.751 4.470 0.000 0.000 0.300 157 S C 1.488 176.104 174.600 0.026 0.000 1.267 157 S CA 0.895 59.110 58.200 0.025 0.000 1.065 157 S CB -0.130 63.080 63.200 0.018 0.000 0.807 157 S HN 1.969 nan 8.310 nan 0.000 0.499 158 G N 2.989 111.813 108.800 0.041 0.000 2.175 158 G HA2 -0.190 3.771 3.960 0.000 0.000 0.265 158 G HA3 -0.190 3.771 3.960 0.000 0.000 0.265 158 G C 0.204 175.122 174.900 0.029 0.000 0.979 158 G CA 0.296 45.418 45.100 0.035 0.000 0.663 158 G HN 1.528 nan 8.290 nan 0.000 0.533 159 A N 0.306 123.144 122.820 0.030 0.000 2.269 159 A HA 0.692 5.012 4.320 0.000 0.000 0.302 159 A C 0.594 178.178 177.584 0.001 0.000 1.266 159 A CA -0.105 51.939 52.037 0.012 0.000 0.894 159 A CB 1.027 20.029 19.000 0.003 0.000 1.147 159 A HN 1.069 nan 8.150 nan 0.000 0.537 160 V N 3.779 123.680 119.914 -0.021 0.000 2.529 160 V HA 0.105 4.225 4.120 0.000 0.000 0.292 160 V C 0.299 176.308 176.094 -0.142 0.000 1.028 160 V CA 0.237 62.496 62.300 -0.068 0.000 1.074 160 V CB 0.823 32.618 31.823 -0.046 0.000 0.958 160 V HN 0.562 nan 8.190 nan 0.000 0.481 161 V N 6.390 126.105 119.914 -0.332 0.000 2.417 161 V HA 0.409 4.529 4.120 0.000 0.000 0.291 161 V C 0.073 175.834 176.094 -0.554 0.000 1.024 161 V CA -0.951 61.083 62.300 -0.443 0.000 0.861 161 V CB 1.800 33.255 31.823 -0.614 0.000 0.985 161 V HN 0.848 nan 8.190 nan 0.000 0.436 162 K N 3.490 123.692 120.400 -0.330 0.000 2.138 162 K HA 0.792 5.112 4.320 0.000 0.000 0.263 162 K C -1.229 175.162 176.600 -0.348 0.000 0.965 162 K CA -0.628 55.481 56.287 -0.297 0.000 0.868 162 K CB 2.250 34.651 32.500 -0.165 0.000 1.083 162 K HN 0.411 nan 8.250 nan 0.000 0.443 163 V N 2.107 121.717 119.914 -0.506 0.000 2.638 163 V HA 0.331 4.451 4.120 0.000 0.000 0.306 163 V C -0.678 175.116 176.094 -0.500 0.000 1.052 163 V CA -0.753 61.198 62.300 -0.582 0.000 0.885 163 V CB 2.191 33.381 31.823 -1.056 0.000 0.999 163 V HN 0.807 nan 8.190 nan 0.000 0.424 164 T N 3.992 118.397 114.554 -0.248 0.000 2.829 164 T HA 0.722 5.072 4.350 0.000 0.000 0.280 164 T C -0.715 173.956 174.700 -0.049 0.000 0.999 164 T CA -0.477 61.544 62.100 -0.132 0.000 0.983 164 T CB 1.784 70.607 68.868 -0.075 0.000 0.968 164 T HN 0.374 nan 8.240 nan 0.000 0.446 165 V N 4.425 124.355 119.914 0.027 0.000 2.577 165 V HA 0.565 4.685 4.120 0.000 0.000 0.303 165 V C -0.644 175.538 176.094 0.146 0.000 1.042 165 V CA -0.801 61.578 62.300 0.132 0.000 0.872 165 V CB 1.689 33.667 31.823 0.258 0.000 0.998 165 V HN 0.797 nan 8.190 nan 0.000 0.423 166 I N 4.371 124.984 120.570 0.072 0.000 2.569 166 I HA 0.506 4.676 4.170 0.000 0.000 0.296 166 I C -1.475 174.581 176.117 -0.102 0.000 1.028 166 I CA -0.902 60.384 61.300 -0.023 0.000 1.082 166 I CB 2.227 40.197 38.000 -0.050 0.000 1.264 166 I HN 0.638 nan 8.210 nan 0.000 0.429 167 Y N 4.327 124.348 120.300 -0.466 0.000 2.326 167 Y HA 0.362 4.912 4.550 0.000 0.000 0.329 167 Y C -0.922 174.781 175.900 -0.327 0.000 0.973 167 Y CA -0.956 56.824 58.100 -0.533 0.000 1.162 167 Y CB 1.326 39.087 38.460 -1.165 0.000 1.147 167 Y HN 0.528 nan 8.280 nan 0.000 0.456 168 D N 3.105 123.082 120.400 -0.704 0.000 2.359 168 D HA 0.151 4.791 4.640 0.000 0.000 0.230 168 D C 0.977 176.883 176.300 -0.658 0.000 1.118 168 D CA 0.333 54.038 54.000 -0.493 0.000 0.844 168 D CB 1.351 41.962 40.800 -0.314 0.000 1.059 168 D HN 0.576 nan 8.370 nan 0.000 0.493 169 S N 2.218 117.702 115.700 -0.360 0.000 2.383 169 S HA -0.252 4.218 4.470 0.000 0.000 0.229 169 S C 1.928 176.442 174.600 -0.143 0.000 1.030 169 S CA 1.428 59.526 58.200 -0.170 0.000 1.002 169 S CB -0.626 62.608 63.200 0.057 0.000 0.829 169 S HN 0.477 nan 8.310 nan 0.000 0.467 170 S N 2.241 117.863 115.700 -0.130 0.000 2.370 170 S HA -0.143 4.327 4.470 0.000 0.000 0.226 170 S C 2.059 176.595 174.600 -0.107 0.000 1.033 170 S CA 1.612 59.757 58.200 -0.092 0.000 1.011 170 S CB -1.634 61.521 63.200 -0.075 0.000 0.852 170 S HN 0.876 nan 8.310 nan 0.000 0.457 171 T N -1.636 112.823 114.554 -0.159 0.000 3.060 171 T HA 0.333 4.683 4.350 0.000 0.000 0.249 171 T C 0.396 175.003 174.700 -0.155 0.000 1.079 171 T CA -0.028 61.990 62.100 -0.136 0.000 1.013 171 T CB -0.589 68.200 68.868 -0.132 0.000 0.975 171 T HN 0.473 nan 8.240 nan 0.000 0.518 172 K N 1.338 121.586 120.400 -0.252 0.000 3.117 172 K HA -0.122 4.198 4.320 0.000 0.000 0.269 172 K C -0.733 175.756 176.600 -0.184 0.000 1.098 172 K CA 0.624 56.788 56.287 -0.207 0.000 0.785 172 K CB -2.475 30.025 32.500 0.000 0.000 1.242 172 K HN 0.490 nan 8.250 nan 0.000 0.491 173 T N 0.919 115.244 114.554 -0.381 0.000 2.859 173 T HA 0.531 4.881 4.350 0.000 0.000 0.281 173 T C -0.468 174.162 174.700 -0.116 0.000 1.005 173 T CA -0.772 61.225 62.100 -0.171 0.000 1.025 173 T CB 1.713 70.496 68.868 -0.141 0.000 0.977 173 T HN 0.209 nan 8.240 nan 0.000 0.458 174 L N 3.011 124.303 121.223 0.116 0.000 2.316 174 L HA 0.563 4.903 4.340 0.000 0.000 0.280 174 L C -0.528 176.410 176.870 0.113 0.000 1.006 174 L CA -0.013 54.958 54.840 0.217 0.000 0.836 174 L CB 1.119 43.363 42.059 0.308 0.000 1.221 174 L HN 0.573 nan 8.230 nan 0.000 0.418 175 S N 3.636 119.380 115.700 0.073 0.000 2.451 175 S HA 0.765 5.235 4.470 0.000 0.000 0.301 175 S C -0.706 173.936 174.600 0.071 0.000 1.116 175 S CA -0.592 57.637 58.200 0.049 0.000 1.093 175 S CB 1.786 64.991 63.200 0.008 0.000 1.017 175 S HN 0.361 nan 8.310 nan 0.000 0.482 176 V N 2.284 122.235 119.914 0.061 0.000 2.487 176 V HA 0.768 4.888 4.120 0.000 0.000 0.298 176 V C -0.190 175.923 176.094 0.032 0.000 1.028 176 V CA -0.736 61.601 62.300 0.063 0.000 0.860 176 V CB 1.474 33.343 31.823 0.077 0.000 0.991 176 V HN 0.973 nan 8.190 nan 0.000 0.427 177 A N 4.671 127.500 122.820 0.014 0.000 2.304 177 A HA 0.841 5.161 4.320 0.000 0.000 0.314 177 A C -0.868 176.709 177.584 -0.012 0.000 1.187 177 A CA -0.525 51.513 52.037 0.002 0.000 0.810 177 A CB 1.431 20.425 19.000 -0.011 0.000 1.183 177 A HN 0.658 nan 8.150 nan 0.000 0.487 178 V N 2.916 122.840 119.914 0.016 0.000 2.409 178 V HA 0.417 4.537 4.120 0.000 0.000 0.291 178 V C -0.036 176.094 176.094 0.059 0.000 1.020 178 V CA -0.276 62.038 62.300 0.023 0.000 0.848 178 V CB 1.857 33.702 31.823 0.036 0.000 0.990 178 V HN 0.908 nan 8.190 nan 0.000 0.430 179 T N 5.121 119.683 114.554 0.012 0.000 2.753 179 T HA 0.359 4.709 4.350 0.000 0.000 0.297 179 T C 0.083 174.819 174.700 0.059 0.000 0.981 179 T CA -0.398 61.719 62.100 0.029 0.000 0.956 179 T CB 0.286 69.142 68.868 -0.020 0.000 0.936 179 T HN 0.652 nan 8.240 nan 0.000 0.463 180 N N 1.741 120.512 118.700 0.119 0.000 2.408 180 N HA 0.171 4.911 4.740 0.000 0.000 0.260 180 N C 1.103 176.639 175.510 0.043 0.000 1.242 180 N CA -0.596 52.525 53.050 0.118 0.000 0.959 180 N CB 0.512 39.081 38.487 0.137 0.000 1.201 180 N HN 0.476 nan 8.380 nan 0.000 0.511 181 D N -0.072 120.342 120.400 0.022 0.000 2.158 181 D HA -0.198 4.442 4.640 0.000 0.000 0.197 181 D C 0.921 177.224 176.300 0.006 0.000 0.995 181 D CA 1.323 55.325 54.000 0.003 0.000 0.846 181 D CB -0.176 40.622 40.800 -0.003 0.000 0.941 181 D HN 0.744 nan 8.370 nan 0.000 0.456 182 N N -1.984 116.722 118.700 0.011 0.000 2.461 182 N HA 0.053 4.793 4.740 0.000 0.000 0.188 182 N C 1.349 176.869 175.510 0.015 0.000 1.134 182 N CA 0.645 53.701 53.050 0.010 0.000 0.878 182 N CB 0.588 39.081 38.487 0.009 0.000 0.972 182 N HN 0.209 nan 8.380 nan 0.000 0.456 183 G N 0.418 109.229 108.800 0.020 0.000 2.279 183 G HA2 -0.251 3.709 3.960 0.000 0.000 0.223 183 G HA3 -0.251 3.709 3.960 0.000 0.000 0.223 183 G C -0.525 174.395 174.900 0.032 0.000 1.015 183 G CA 0.049 45.161 45.100 0.020 0.000 0.621 183 G HN 0.428 nan 8.290 nan 0.000 0.506 184 D N 1.645 122.071 120.400 0.043 0.000 2.455 184 D HA 0.470 5.110 4.640 0.000 0.000 0.241 184 D C 1.244 177.592 176.300 0.081 0.000 1.138 184 D CA 0.578 54.612 54.000 0.058 0.000 0.877 184 D CB 0.815 41.654 40.800 0.065 0.000 1.187 184 D HN 0.852 nan 8.370 nan 0.000 0.451 185 I N -1.801 118.815 120.570 0.075 0.000 2.707 185 I HA 0.616 4.786 4.170 0.000 0.000 0.309 185 I C -0.354 175.828 176.117 0.108 0.000 1.001 185 I CA -0.623 60.728 61.300 0.084 0.000 1.129 185 I CB 2.087 40.115 38.000 0.048 0.000 1.308 185 I HN 0.006 nan 8.210 nan 0.000 0.466 186 T N 2.094 116.720 114.554 0.120 0.000 2.886 186 T HA 0.604 4.954 4.350 0.000 0.000 0.292 186 T C -0.253 174.488 174.700 0.069 0.000 1.012 186 T CA -0.609 61.566 62.100 0.124 0.000 0.982 186 T CB 1.772 70.764 68.868 0.207 0.000 1.018 186 T HN 0.936 nan 8.240 nan 0.000 0.451 187 T N -0.045 114.543 114.554 0.055 0.000 2.916 187 T HA 0.855 5.205 4.350 0.000 0.000 0.292 187 T C -0.881 173.837 174.700 0.030 0.000 1.055 187 T CA -0.939 61.182 62.100 0.035 0.000 1.009 187 T CB 1.743 70.628 68.868 0.029 0.000 1.118 187 T HN 0.740 nan 8.240 nan 0.000 0.497 188 I N 0.762 121.347 120.570 0.024 0.000 2.685 188 I HA 0.645 4.815 4.170 0.000 0.000 0.289 188 I C -1.538 174.598 176.117 0.032 0.000 1.292 188 I CA -0.762 60.553 61.300 0.024 0.000 1.050 188 I CB 1.372 39.378 38.000 0.010 0.000 1.301 188 I HN 1.176 nan 8.210 nan 0.000 0.425 189 A N 5.497 128.335 122.820 0.030 0.000 2.380 189 A HA 0.920 5.240 4.320 0.000 0.000 0.315 189 A C -1.208 176.397 177.584 0.036 0.000 1.101 189 A CA -0.441 51.616 52.037 0.033 0.000 0.771 189 A CB 1.946 20.956 19.000 0.016 0.000 1.287 189 A HN 0.627 nan 8.150 nan 0.000 0.436 190 Q N 0.721 120.550 119.800 0.048 0.000 2.364 190 Q HA 0.424 4.764 4.340 0.000 0.000 0.257 190 Q C -2.020 174.019 176.000 0.065 0.000 0.956 190 Q CA -0.352 55.480 55.803 0.049 0.000 0.924 190 Q CB 1.664 30.435 28.738 0.055 0.000 1.413 190 Q HN 0.695 nan 8.270 nan 0.000 0.418 191 V N 4.006 123.946 119.914 0.043 0.000 2.508 191 V HA 0.521 4.641 4.120 0.000 0.000 0.281 191 V C -0.376 175.765 176.094 0.078 0.000 1.041 191 V CA -0.073 62.257 62.300 0.050 0.000 1.016 191 V CB 1.131 32.962 31.823 0.015 0.000 0.984 191 V HN 0.610 nan 8.190 nan 0.000 0.478 192 V N 4.111 124.111 119.914 0.144 0.000 2.567 192 V HA 0.292 4.412 4.120 0.000 0.000 0.298 192 V C -0.490 175.703 176.094 0.164 0.000 1.047 192 V CA -0.815 61.563 62.300 0.130 0.000 0.880 192 V CB 1.964 33.868 31.823 0.135 0.000 1.009 192 V HN 0.837 nan 8.190 nan 0.000 0.429 193 D N 4.146 124.595 120.400 0.082 0.000 2.374 193 D HA 0.266 4.906 4.640 0.000 0.000 0.240 193 D C 1.051 177.371 176.300 0.034 0.000 1.229 193 D CA 0.084 54.122 54.000 0.063 0.000 0.895 193 D CB 1.135 41.932 40.800 -0.005 0.000 1.046 193 D HN 0.468 nan 8.370 nan 0.000 0.498 194 L N 3.500 124.764 121.223 0.068 0.000 2.056 194 L HA -0.107 4.233 4.340 0.000 0.000 0.207 194 L C 2.399 179.256 176.870 -0.023 0.000 1.078 194 L CA 0.776 55.636 54.840 0.033 0.000 0.749 194 L CB -0.318 41.757 42.059 0.025 0.000 0.901 194 L HN 0.386 nan 8.230 nan 0.000 0.433 195 K N 0.617 120.880 120.400 -0.228 0.000 2.281 195 K HA -0.175 4.145 4.320 0.000 0.000 0.203 195 K C 1.821 178.100 176.600 -0.536 0.000 1.046 195 K CA 1.291 57.080 56.287 -0.830 0.000 0.938 195 K CB 0.071 32.038 32.500 -0.889 0.000 0.737 195 K HN 0.324 nan 8.250 nan 0.000 0.458 196 A N 0.096 122.779 122.820 -0.229 0.000 2.085 196 A HA 0.088 4.408 4.320 0.000 0.000 0.208 196 A C 1.502 179.066 177.584 -0.033 0.000 1.191 196 A CA 0.207 52.166 52.037 -0.131 0.000 0.799 196 A CB 0.203 19.140 19.000 -0.104 0.000 0.877 196 A HN 0.048 nan 8.150 nan 0.000 0.473 197 K N -0.555 119.844 120.400 -0.000 0.000 2.379 197 K HA 0.409 4.729 4.320 0.000 0.000 0.194 197 K C -0.056 176.631 176.600 0.145 0.000 1.031 197 K CA 0.400 56.708 56.287 0.034 0.000 1.037 197 K CB 0.090 32.592 32.500 0.003 0.000 0.824 197 K HN 0.447 nan 8.250 nan 0.000 0.516 198 L N 0.630 121.976 121.223 0.206 0.000 2.403 198 L HA 0.426 4.766 4.340 0.000 0.000 0.253 198 L C -2.535 174.602 176.870 0.446 0.000 1.045 198 L CA -2.181 52.828 54.840 0.281 0.000 0.845 198 L CB 2.623 44.794 42.059 0.186 0.000 1.447 198 L HN -0.188 nan 8.230 nan 0.000 0.411 199 P HA 0.224 nan 4.420 nan 0.000 0.281 199 P C -0.205 177.019 177.300 -0.128 0.000 1.281 199 P CA -0.401 62.828 63.100 0.215 0.000 0.811 199 P CB 1.128 32.854 31.700 0.042 0.000 1.154 200 E N 0.341 120.094 120.200 -0.745 0.000 2.048 200 E HA -0.196 4.154 4.350 0.000 0.000 0.202 200 E C 0.249 176.550 176.600 -0.499 0.000 1.021 200 E CA 1.518 57.203 56.400 -1.191 0.000 0.825 200 E CB -0.173 28.970 29.700 -0.928 0.000 0.756 200 E HN 0.416 nan 8.360 nan 0.000 0.454 201 R N 0.675 121.007 120.500 -0.281 0.000 2.229 201 R HA 0.261 4.601 4.340 0.000 0.000 0.328 201 R C -0.119 176.122 176.300 -0.099 0.000 1.009 201 R CA -0.384 55.634 56.100 -0.136 0.000 0.864 201 R CB 1.582 31.817 30.300 -0.109 0.000 1.085 201 R HN 0.001 nan 8.270 nan 0.000 0.453 202 V N -1.213 118.662 119.914 -0.065 0.000 3.139 202 V HA 0.667 4.787 4.120 0.000 0.000 0.310 202 V C -0.734 175.293 176.094 -0.111 0.000 1.260 202 V CA -1.086 61.138 62.300 -0.127 0.000 1.064 202 V CB 2.252 33.940 31.823 -0.226 0.000 1.160 202 V HN 0.594 nan 8.190 nan 0.000 0.470 203 K N 0.420 120.680 120.400 -0.232 0.000 2.482 203 K HA 0.632 4.952 4.320 0.000 0.000 0.251 203 K C -2.041 174.312 176.600 -0.411 0.000 0.936 203 K CA -0.235 55.953 56.287 -0.166 0.000 0.791 203 K CB 2.256 34.669 32.500 -0.145 0.000 1.213 203 K HN 0.572 nan 8.250 nan 0.000 0.428 204 F N 0.492 120.250 119.950 -0.319 0.000 2.422 204 F HA 0.699 5.226 4.527 0.000 0.000 0.333 204 F C 0.956 176.411 175.800 -0.576 0.000 1.095 204 F CA -0.194 57.492 58.000 -0.522 0.000 1.038 204 F CB 2.124 40.971 39.000 -0.254 0.000 1.156 204 F HN 0.665 nan 8.300 nan 0.000 0.483 205 G N 1.023 109.204 108.800 -1.032 0.000 2.488 205 G HA2 0.582 4.542 3.960 0.000 0.000 0.301 205 G HA3 0.582 4.542 3.960 0.000 0.000 0.301 205 G C -2.264 171.909 174.900 -1.212 0.000 1.339 205 G CA -0.766 43.766 45.100 -0.946 0.000 0.803 205 G HN 0.270 nan 8.290 nan 0.000 0.482 206 F N -0.008 119.671 119.950 -0.452 0.000 2.546 206 F HA 0.846 5.373 4.527 0.000 0.000 0.320 206 F C 0.559 176.322 175.800 -0.062 0.000 1.076 206 F CA -0.733 57.110 58.000 -0.262 0.000 0.928 206 F CB 2.723 41.490 39.000 -0.388 0.000 1.189 206 F HN 0.510 nan 8.300 nan 0.000 0.465 207 S N 0.991 116.756 115.700 0.109 0.000 2.541 207 S HA 0.928 5.398 4.470 0.000 0.000 0.271 207 S C -1.476 173.032 174.600 -0.154 0.000 1.133 207 S CA -0.335 57.840 58.200 -0.043 0.000 0.876 207 S CB 1.511 64.603 63.200 -0.179 0.000 1.105 207 S HN 1.026 nan 8.310 nan 0.000 0.470 208 A N 1.789 124.490 122.820 -0.199 0.000 2.606 208 A HA 0.940 5.260 4.320 0.000 0.000 0.293 208 A C -0.756 176.713 177.584 -0.193 0.000 1.082 208 A CA -0.367 51.469 52.037 -0.335 0.000 0.685 208 A CB 1.464 20.113 19.000 -0.584 0.000 1.284 208 A HN 1.655 nan 8.150 nan 0.000 0.408 209 S N -0.685 114.926 115.700 -0.149 0.000 2.596 209 S HA 0.927 5.397 4.470 0.000 0.000 0.270 209 S C -0.203 174.420 174.600 0.038 0.000 1.155 209 S CA -0.167 58.005 58.200 -0.046 0.000 0.827 209 S CB 1.260 64.411 63.200 -0.082 0.000 1.130 209 S HN 2.278 nan 8.310 nan 0.000 0.467 210 G N 0.086 108.894 108.800 0.013 0.000 2.766 210 G HA2 0.761 4.721 3.960 0.000 0.000 0.288 210 G HA3 0.761 4.721 3.960 0.000 0.000 0.288 210 G C -0.443 174.434 174.900 -0.038 0.000 1.408 210 G CA -0.205 44.894 45.100 -0.003 0.000 0.852 210 G HN 1.391 nan 8.290 nan 0.000 0.487 211 S N -1.226 114.439 115.700 -0.058 0.000 2.841 211 S HA 0.503 4.973 4.470 0.000 0.000 0.274 211 S C 1.381 175.976 174.600 -0.009 0.000 1.044 211 S CA -0.119 58.053 58.200 -0.045 0.000 0.952 211 S CB 0.603 63.749 63.200 -0.090 0.000 1.331 211 S HN 0.803 nan 8.310 nan 0.000 0.610 212 L N 0.046 121.280 121.223 0.018 0.000 2.145 212 L HA 0.387 4.727 4.340 0.000 0.000 0.201 212 L C 1.970 178.939 176.870 0.165 0.000 1.075 212 L CA 1.396 56.277 54.840 0.068 0.000 0.773 212 L CB -0.803 41.285 42.059 0.049 0.000 0.936 212 L HN 0.824 nan 8.230 nan 0.000 0.451 213 G N -0.844 108.026 108.800 0.115 0.000 2.986 213 G HA2 0.223 4.183 3.960 0.000 0.000 0.213 213 G HA3 0.223 4.183 3.960 0.000 0.000 0.213 213 G C 0.552 175.577 174.900 0.209 0.000 1.156 213 G CA 0.397 45.581 45.100 0.139 0.000 0.763 213 G HN 0.458 nan 8.290 nan 0.000 0.547 214 G N 0.316 109.185 108.800 0.116 0.000 2.574 214 G HA2 0.659 4.619 3.960 0.000 0.000 0.306 214 G HA3 0.659 4.619 3.960 0.000 0.000 0.306 214 G C -0.717 174.187 174.900 0.007 0.000 1.334 214 G CA -0.706 44.417 45.100 0.038 0.000 0.954 214 G HN 0.233 nan 8.290 nan 0.000 0.500 215 R N 1.107 121.616 120.500 0.014 0.000 2.680 215 R HA 0.599 4.939 4.340 0.000 0.000 0.269 215 R C -0.866 175.351 176.300 -0.138 0.000 1.026 215 R CA -0.920 55.090 56.100 -0.151 0.000 0.889 215 R CB 2.461 32.492 30.300 -0.449 0.000 1.241 215 R HN 0.775 nan 8.270 nan 0.000 0.463 216 Q N 1.257 120.911 119.800 -0.243 0.000 2.630 216 Q HA 0.479 4.819 4.340 0.000 0.000 0.295 216 Q C -1.184 174.534 176.000 -0.471 0.000 0.944 216 Q CA -0.998 54.638 55.803 -0.277 0.000 0.766 216 Q CB 1.352 29.973 28.738 -0.195 0.000 1.471 216 Q HN 0.466 nan 8.270 nan 0.000 0.416 217 I N 1.497 121.882 120.570 -0.307 0.000 2.441 217 I HA 0.241 4.411 4.170 0.000 0.000 0.287 217 I C -0.604 175.355 176.117 -0.264 0.000 1.049 217 I CA -0.327 60.827 61.300 -0.244 0.000 1.381 217 I CB 0.378 38.325 38.000 -0.089 0.000 1.409 217 I HN 0.530 nan 8.210 nan 0.000 0.523 218 H N 6.536 125.605 119.070 -0.000 0.000 2.762 218 H HA 0.530 5.086 4.556 0.000 0.000 0.310 218 H C -0.932 174.391 175.328 -0.008 0.000 1.004 218 H CA -0.596 55.449 56.048 -0.005 0.000 1.267 218 H CB 1.078 30.815 29.762 -0.042 0.000 1.437 218 H HN 0.381 nan 8.280 nan 0.000 0.498 219 L N 4.242 125.551 121.223 0.143 0.000 2.322 219 L HA 0.409 4.749 4.340 0.000 0.000 0.281 219 L C -0.554 176.365 176.870 0.083 0.000 1.014 219 L CA -0.926 53.968 54.840 0.090 0.000 0.815 219 L CB 1.773 43.890 42.059 0.097 0.000 1.247 219 L HN 0.539 nan 8.230 nan 0.000 0.421 220 I N 3.465 124.018 120.570 -0.028 0.000 2.330 220 I HA 0.287 4.457 4.170 0.000 0.000 0.286 220 I C 0.924 177.106 176.117 0.109 0.000 1.025 220 I CA -0.053 61.183 61.300 -0.107 0.000 1.197 220 I CB 1.360 39.068 38.000 -0.487 0.000 1.358 220 I HN 0.706 nan 8.210 nan 0.000 0.467 221 R N 3.196 123.818 120.500 0.202 0.000 2.090 221 R HA 0.087 4.427 4.340 0.000 0.000 0.219 221 R C 0.477 176.988 176.300 0.352 0.000 1.100 221 R CA 0.564 56.825 56.100 0.268 0.000 0.991 221 R CB 0.150 30.546 30.300 0.159 0.000 0.893 221 R HN 0.725 nan 8.270 nan 0.000 0.443 222 S N -1.583 114.332 115.700 0.360 0.000 2.596 222 S HA 0.526 4.996 4.470 0.000 0.000 0.270 222 S C -2.087 172.870 174.600 0.595 0.000 1.155 222 S CA -0.974 57.448 58.200 0.370 0.000 0.827 222 S CB 2.148 65.477 63.200 0.216 0.000 1.130 222 S HN 0.300 nan 8.310 nan 0.000 0.467 223 W N 2.235 123.758 121.300 0.372 0.000 3.889 223 W HA 0.574 5.234 4.660 -0.000 0.000 0.310 223 W C -1.478 175.223 176.519 0.303 0.000 1.167 223 W CA -0.363 57.262 57.345 0.466 0.000 1.299 223 W CB 1.090 30.962 29.460 0.687 0.000 1.214 223 W HN 1.163 nan 8.180 nan 0.000 0.451 224 S N 4.816 120.613 115.700 0.161 0.000 2.532 224 S HA 0.904 5.374 4.470 0.000 0.000 0.301 224 S C -1.318 173.020 174.600 -0.437 0.000 1.083 224 S CA -0.623 57.405 58.200 -0.287 0.000 1.025 224 S CB 2.585 65.694 63.200 -0.153 0.000 1.056 224 S HN 0.711 nan 8.310 nan 0.000 0.494 225 F N 0.630 119.880 119.950 -1.168 0.000 2.608 225 F HA 0.675 5.202 4.527 0.000 0.000 0.309 225 F C -1.413 173.819 175.800 -0.947 0.000 1.103 225 F CA -0.081 57.262 58.000 -1.095 0.000 0.954 225 F CB 2.019 40.029 39.000 -1.650 0.000 1.267 225 F HN 0.753 nan 8.300 nan 0.000 0.444 226 T N 3.128 116.997 114.554 -1.142 0.000 3.105 226 T HA 0.548 4.898 4.350 0.000 0.000 0.321 226 T C -1.402 172.820 174.700 -0.797 0.000 1.135 226 T CA -0.840 60.831 62.100 -0.715 0.000 1.053 226 T CB 1.554 70.185 68.868 -0.395 0.000 1.133 226 T HN 0.742 nan 8.240 nan 0.000 0.463 227 S N 1.406 116.849 115.700 -0.429 0.000 2.595 227 S HA 0.918 5.388 4.470 0.000 0.000 0.281 227 S C -1.040 173.557 174.600 -0.006 0.000 1.117 227 S CA -0.781 57.324 58.200 -0.159 0.000 0.873 227 S CB 2.241 65.469 63.200 0.046 0.000 1.108 227 S HN 0.597 nan 8.310 nan 0.000 0.477 228 T N 2.112 116.698 114.554 0.052 0.000 2.971 228 T HA 0.557 4.907 4.350 0.000 0.000 0.304 228 T C -1.560 173.197 174.700 0.096 0.000 1.038 228 T CA -0.466 61.667 62.100 0.056 0.000 1.007 228 T CB 1.325 70.203 68.868 0.017 0.000 1.055 228 T HN 0.710 nan 8.240 nan 0.000 0.451 229 L N 4.014 125.297 121.223 0.100 0.000 2.325 229 L HA 0.682 5.022 4.340 0.000 0.000 0.281 229 L C -1.023 175.898 176.870 0.084 0.000 1.004 229 L CA -0.687 54.222 54.840 0.115 0.000 0.823 229 L CB 0.612 42.752 42.059 0.134 0.000 1.236 229 L HN 0.547 nan 8.230 nan 0.000 0.415 230 I N 3.376 123.993 120.570 0.079 0.000 2.720 230 I HA 0.292 4.462 4.170 0.000 0.000 0.287 230 I C 0.759 176.914 176.117 0.065 0.000 1.090 230 I CA 0.489 61.824 61.300 0.059 0.000 1.384 230 I CB 1.299 39.328 38.000 0.048 0.000 1.420 230 I HN 0.757 nan 8.210 nan 0.000 0.575 231 T N 0.507 115.091 114.554 0.051 0.000 3.630 231 T HA 0.575 4.925 4.350 0.000 0.000 0.238 231 T C -0.096 174.628 174.700 0.041 0.000 1.195 231 T CA -0.577 61.553 62.100 0.051 0.000 1.433 231 T CB -0.033 68.863 68.868 0.047 0.000 0.940 231 T HN 0.828 nan 8.240 nan 0.000 0.641 232 T N 0.000 114.578 114.554 0.040 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.032 0.000 1.349 232 T CB 0.000 68.883 68.868 0.026 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658