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_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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 E N 1.263 121.495 120.200 0.054 0.000 2.092 2 E HA 0.584 4.934 4.350 -0.000 0.000 0.271 2 E C -0.931 175.712 176.600 0.072 0.000 0.919 2 E CA -0.157 56.280 56.400 0.062 0.000 0.760 2 E CB 0.947 30.691 29.700 0.072 0.000 1.106 2 E HN 0.546 nan 8.360 nan 0.000 0.408 3 T N 3.427 118.017 114.554 0.061 0.000 2.812 3 T HA 0.358 4.708 4.350 -0.000 0.000 0.282 3 T C -0.673 174.073 174.700 0.076 0.000 0.990 3 T CA -0.554 61.580 62.100 0.057 0.000 0.960 3 T CB 1.396 70.276 68.868 0.020 0.000 0.948 3 T HN 0.198 nan 8.240 nan 0.000 0.438 4 V N 2.761 122.741 119.914 0.109 0.000 2.459 4 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 4 V C -0.022 176.126 176.094 0.090 0.000 1.029 4 V CA -0.612 61.788 62.300 0.168 0.000 0.874 4 V CB 1.689 33.690 31.823 0.297 0.000 0.985 4 V HN 0.922 nan 8.190 nan 0.000 0.438 5 S N 5.101 120.835 115.700 0.057 0.000 2.652 5 S HA 0.712 5.182 4.470 -0.000 0.000 0.273 5 S C -1.028 173.509 174.600 -0.105 0.000 1.172 5 S CA -0.623 57.508 58.200 -0.114 0.000 1.009 5 S CB 0.603 63.721 63.200 -0.135 0.000 1.094 5 S HN 0.689 nan 8.310 nan 0.000 0.471 6 F N 2.592 122.389 119.950 -0.255 0.000 2.661 6 F HA 0.923 5.450 4.527 -0.000 0.000 0.347 6 F C -0.401 175.130 175.800 -0.448 0.000 1.086 6 F CA -1.150 56.599 58.000 -0.417 0.000 1.016 6 F CB 0.943 39.569 39.000 -0.624 0.000 1.368 6 F HN 0.559 nan 8.300 nan 0.000 0.505 7 N N -0.406 118.100 118.700 -0.323 0.000 2.554 7 N HA 0.426 5.166 4.740 -0.000 0.000 0.271 7 N C -2.424 172.791 175.510 -0.493 0.000 1.081 7 N CA -0.437 52.440 53.050 -0.288 0.000 0.994 7 N CB 1.131 39.495 38.487 -0.206 0.000 1.641 7 N HN 0.619 nan 8.380 nan 0.000 0.511 8 F N 2.444 122.379 119.950 -0.026 0.000 2.496 8 F HA 0.460 4.986 4.527 -0.000 0.000 0.341 8 F C 1.199 176.867 175.800 -0.219 0.000 1.134 8 F CA -0.840 57.022 58.000 -0.230 0.000 0.968 8 F CB 1.665 40.328 39.000 -0.562 0.000 1.205 8 F HN 0.445 nan 8.300 nan 0.000 0.436 9 N N 0.817 119.499 118.700 -0.029 0.000 2.416 9 N HA -0.023 4.717 4.740 -0.000 0.000 0.177 9 N C 0.413 175.921 175.510 -0.003 0.000 1.036 9 N CA 0.611 53.665 53.050 0.008 0.000 0.901 9 N CB 0.457 38.947 38.487 0.005 0.000 0.976 9 N HN 0.618 nan 8.380 nan 0.000 0.444 10 S N -1.090 114.543 115.700 -0.112 0.000 2.672 10 S HA 0.704 5.174 4.470 -0.000 0.000 0.271 10 S C -1.393 173.046 174.600 -0.268 0.000 1.171 10 S CA -0.839 57.341 58.200 -0.033 0.000 0.817 10 S CB 1.240 64.491 63.200 0.085 0.000 1.150 10 S HN -0.074 nan 8.310 nan 0.000 0.478 11 F N 0.563 120.616 119.950 0.171 0.000 2.675 11 F HA 0.888 5.415 4.527 -0.000 0.000 0.324 11 F C 0.067 175.959 175.800 0.153 0.000 1.106 11 F CA -0.116 57.986 58.000 0.170 0.000 0.970 11 F CB 2.152 41.220 39.000 0.113 0.000 1.385 11 F HN 1.062 nan 8.300 nan 0.000 0.489 12 S N -1.219 114.701 115.700 0.367 0.000 2.556 12 S HA 0.373 4.842 4.470 -0.000 0.000 0.280 12 S C -1.608 173.088 174.600 0.161 0.000 1.141 12 S CA -1.294 57.043 58.200 0.229 0.000 0.883 12 S CB 1.149 64.441 63.200 0.154 0.000 1.103 12 S HN 0.594 nan 8.310 nan 0.000 0.453 13 E N 0.583 120.834 120.200 0.086 0.000 2.467 13 E HA 0.394 4.744 4.350 -0.000 0.000 0.264 13 E C 1.343 177.910 176.600 -0.057 0.000 1.020 13 E CA 0.982 57.343 56.400 -0.065 0.000 0.945 13 E CB 0.073 29.737 29.700 -0.059 0.000 0.942 13 E HN 1.326 nan 8.360 nan 0.000 0.449 14 G N 3.337 112.063 108.800 -0.125 0.000 2.397 14 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.211 14 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.211 14 G C 0.309 175.184 174.900 -0.043 0.000 1.077 14 G CA 0.001 45.059 45.100 -0.071 0.000 0.649 14 G HN 0.671 nan 8.290 nan 0.000 0.511 15 N N 3.080 121.784 118.700 0.005 0.000 2.394 15 N HA 0.239 4.979 4.740 -0.000 0.000 0.282 15 N C -0.567 174.961 175.510 0.030 0.000 1.351 15 N CA -0.266 52.822 53.050 0.064 0.000 0.936 15 N CB 0.801 39.389 38.487 0.168 0.000 1.274 15 N HN 0.262 nan 8.380 nan 0.000 0.489 16 P HA -0.098 nan 4.420 nan 0.000 0.236 16 P C 0.244 177.521 177.300 -0.037 0.000 1.172 16 P CA 0.616 63.699 63.100 -0.029 0.000 0.759 16 P CB 0.204 31.884 31.700 -0.032 0.000 0.843 17 A N -0.495 122.343 122.820 0.030 0.000 2.238 17 A HA 0.235 4.555 4.320 -0.000 0.000 0.210 17 A C 1.110 178.706 177.584 0.020 0.000 1.179 17 A CA 0.055 52.093 52.037 0.002 0.000 0.827 17 A CB -0.254 18.893 19.000 0.247 0.000 0.856 17 A HN 0.168 nan 8.150 nan 0.000 0.488 18 I N 0.683 121.301 120.570 0.079 0.000 2.436 18 I HA 0.242 4.411 4.170 -0.000 0.000 0.289 18 I C -0.898 175.327 176.117 0.179 0.000 1.010 18 I CA -0.500 60.894 61.300 0.157 0.000 1.098 18 I CB 1.843 40.023 38.000 0.301 0.000 1.266 18 I HN 0.142 nan 8.210 nan 0.000 0.434 19 N N 5.272 124.094 118.700 0.204 0.000 2.430 19 N HA 0.551 5.291 4.740 -0.000 0.000 0.292 19 N C -1.386 174.389 175.510 0.442 0.000 1.051 19 N CA -0.618 52.555 53.050 0.206 0.000 0.917 19 N CB 1.603 40.136 38.487 0.076 0.000 1.164 19 N HN 0.238 nan 8.380 nan 0.000 0.484 20 F N 1.241 121.172 119.950 -0.032 0.000 2.480 20 F HA 0.449 4.976 4.527 -0.000 0.000 0.329 20 F C 0.308 176.088 175.800 -0.033 0.000 1.091 20 F CA -0.643 57.336 58.000 -0.036 0.000 0.972 20 F CB 1.585 40.562 39.000 -0.037 0.000 1.150 20 F HN 0.257 nan 8.300 nan 0.000 0.467 21 Q N 0.398 120.261 119.800 0.105 0.000 2.379 21 Q HA 0.583 4.923 4.340 -0.000 0.000 0.278 21 Q C 0.063 176.061 176.000 -0.003 0.000 1.068 21 Q CA -0.583 55.245 55.803 0.042 0.000 0.816 21 Q CB 3.050 31.797 28.738 0.014 0.000 1.387 21 Q HN 0.934 nan 8.270 nan 0.000 0.413 22 G N 1.791 110.586 108.800 -0.009 0.000 2.562 22 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.250 22 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.250 22 G C -0.619 174.267 174.900 -0.024 0.000 1.269 22 G CA 0.099 45.179 45.100 -0.033 0.000 0.919 22 G HN 0.780 nan 8.290 nan 0.000 0.574 23 D N 0.343 120.714 120.400 -0.049 0.000 2.504 23 D HA 0.367 5.007 4.640 -0.000 0.000 0.243 23 D C 0.900 177.169 176.300 -0.053 0.000 1.203 23 D CA -0.048 53.928 54.000 -0.040 0.000 0.847 23 D CB 0.339 41.109 40.800 -0.050 0.000 0.973 23 D HN 0.441 nan 8.370 nan 0.000 0.490 24 V N 0.659 120.531 119.914 -0.070 0.000 2.740 24 V HA 0.250 4.370 4.120 -0.000 0.000 0.303 24 V C 0.771 176.848 176.094 -0.029 0.000 1.054 24 V CA 0.164 62.372 62.300 -0.153 0.000 1.106 24 V CB 1.379 32.963 31.823 -0.398 0.000 0.957 24 V HN 0.260 nan 8.190 nan 0.000 0.486 25 T N 3.619 118.141 114.554 -0.053 0.000 2.933 25 T HA 0.536 4.886 4.350 -0.000 0.000 0.305 25 T C -1.227 173.497 174.700 0.039 0.000 1.092 25 T CA -0.489 61.639 62.100 0.048 0.000 1.008 25 T CB 1.700 70.584 68.868 0.026 0.000 1.102 25 T HN 0.325 nan 8.240 nan 0.000 0.469 26 V N 6.152 126.142 119.914 0.127 0.000 2.318 26 V HA 0.404 4.523 4.120 -0.000 0.000 0.271 26 V C 0.419 176.568 176.094 0.092 0.000 1.030 26 V CA -0.712 61.662 62.300 0.123 0.000 0.844 26 V CB 0.603 32.561 31.823 0.225 0.000 1.015 26 V HN 0.805 nan 8.190 nan 0.000 0.460 27 L N 3.948 125.211 121.223 0.067 0.000 2.461 27 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 27 L C 1.986 178.901 176.870 0.075 0.000 1.197 27 L CA 0.306 55.182 54.840 0.059 0.000 0.836 27 L CB 0.745 42.832 42.059 0.047 0.000 1.105 27 L HN 0.835 nan 8.230 nan 0.000 0.477 28 S N 0.913 116.650 115.700 0.061 0.000 2.407 28 S HA -0.269 4.201 4.470 -0.000 0.000 0.235 28 S C 1.179 175.821 174.600 0.069 0.000 1.036 28 S CA 1.635 59.871 58.200 0.061 0.000 1.013 28 S CB -1.004 62.224 63.200 0.046 0.000 0.820 28 S HN 0.910 nan 8.310 nan 0.000 0.476 29 N N 0.845 119.586 118.700 0.069 0.000 2.501 29 N HA 0.242 4.982 4.740 -0.000 0.000 0.195 29 N C 1.171 176.744 175.510 0.105 0.000 1.213 29 N CA 0.273 53.368 53.050 0.074 0.000 0.864 29 N CB -0.416 38.109 38.487 0.063 0.000 0.999 29 N HN 0.585 nan 8.380 nan 0.000 0.454 30 G N 0.073 108.951 108.800 0.129 0.000 2.155 30 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 30 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 30 G C -0.467 174.596 174.900 0.273 0.000 0.983 30 G CA 0.051 45.268 45.100 0.195 0.000 0.676 30 G HN 0.597 nan 8.290 nan 0.000 0.528 31 N N -0.752 118.056 118.700 0.179 0.000 2.495 31 N HA 0.641 5.381 4.740 -0.000 0.000 0.280 31 N C -0.103 175.425 175.510 0.029 0.000 1.168 31 N CA -0.707 52.428 53.050 0.142 0.000 0.978 31 N CB 1.054 39.591 38.487 0.083 0.000 1.191 31 N HN 0.148 nan 8.380 nan 0.000 0.497 32 I N 1.336 121.829 120.570 -0.129 0.000 2.336 32 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 32 I C -0.155 175.853 176.117 -0.183 0.000 0.991 32 I CA -0.332 60.807 61.300 -0.267 0.000 1.227 32 I CB 1.550 39.189 38.000 -0.602 0.000 1.366 32 I HN 0.412 nan 8.210 nan 0.000 0.466 33 Q N 6.503 126.221 119.800 -0.136 0.000 2.400 33 Q HA 0.346 4.686 4.340 -0.000 0.000 0.255 33 Q C 0.058 175.987 176.000 -0.119 0.000 1.008 33 Q CA -0.479 55.274 55.803 -0.083 0.000 0.841 33 Q CB 1.309 30.025 28.738 -0.038 0.000 1.220 33 Q HN 0.755 nan 8.270 nan 0.000 0.474 34 L N 2.009 123.159 121.223 -0.121 0.000 2.005 34 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 34 L C 1.355 178.144 176.870 -0.135 0.000 1.072 34 L CA 1.235 55.976 54.840 -0.164 0.000 0.744 34 L CB -0.463 41.481 42.059 -0.191 0.000 0.895 34 L HN 0.656 nan 8.230 nan 0.000 0.433 35 T N -2.965 111.536 114.554 -0.088 0.000 2.936 35 T HA 0.231 4.580 4.350 -0.000 0.000 0.282 35 T C -0.132 174.541 174.700 -0.046 0.000 1.003 35 T CA -0.789 61.260 62.100 -0.084 0.000 1.005 35 T CB 1.863 70.676 68.868 -0.091 0.000 1.097 35 T HN -0.023 nan 8.240 nan 0.000 0.532 36 N N 0.570 119.236 118.700 -0.057 0.000 2.408 36 N HA 0.207 4.947 4.740 -0.000 0.000 0.280 36 N C 0.148 175.614 175.510 -0.074 0.000 1.002 36 N CA -0.616 52.403 53.050 -0.052 0.000 0.907 36 N CB 1.284 39.743 38.487 -0.047 0.000 1.161 36 N HN 0.441 nan 8.380 nan 0.000 0.488 37 L N 3.071 124.249 121.223 -0.076 0.000 2.622 37 L HA 0.129 4.469 4.340 -0.000 0.000 0.233 37 L C 1.330 178.103 176.870 -0.162 0.000 1.156 37 L CA 0.636 55.397 54.840 -0.133 0.000 0.866 37 L CB -0.501 41.498 42.059 -0.100 0.000 0.980 37 L HN 0.559 nan 8.230 nan 0.000 0.448 38 N N -1.092 117.549 118.700 -0.099 0.000 2.171 38 N HA 0.110 4.850 4.740 -0.000 0.000 0.212 38 N C 0.208 175.683 175.510 -0.058 0.000 1.184 38 N CA 0.107 53.115 53.050 -0.070 0.000 0.888 38 N CB 0.976 39.445 38.487 -0.030 0.000 1.038 38 N HN 0.290 nan 8.380 nan 0.000 0.517 39 K N 0.681 121.039 120.400 -0.070 0.000 2.118 39 K HA 0.454 4.774 4.320 -0.000 0.000 0.254 39 K C -0.339 176.224 176.600 -0.062 0.000 0.961 39 K CA -0.571 55.684 56.287 -0.052 0.000 0.876 39 K CB 2.648 35.120 32.500 -0.047 0.000 1.077 39 K HN -0.281 nan 8.250 nan 0.000 0.440 40 V N 2.480 122.371 119.914 -0.038 0.000 2.686 40 V HA 0.042 4.162 4.120 -0.000 0.000 0.295 40 V C 0.335 176.405 176.094 -0.039 0.000 1.057 40 V CA -0.372 61.909 62.300 -0.032 0.000 1.012 40 V CB 0.833 32.652 31.823 -0.007 0.000 1.006 40 V HN 0.929 nan 8.190 nan 0.000 0.477 41 N N 1.490 120.164 118.700 -0.043 0.000 2.716 41 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 41 N C 0.251 175.723 175.510 -0.063 0.000 1.033 41 N CA 0.468 53.489 53.050 -0.049 0.000 0.727 41 N CB -0.387 38.080 38.487 -0.034 0.000 0.950 41 N HN 0.654 nan 8.380 nan 0.000 0.541 42 S N 0.084 115.740 115.700 -0.075 0.000 2.572 42 S HA 0.438 4.908 4.470 -0.000 0.000 0.279 42 S C 0.053 174.589 174.600 -0.107 0.000 1.341 42 S CA -0.274 57.876 58.200 -0.083 0.000 1.043 42 S CB 0.897 64.045 63.200 -0.086 0.000 0.887 42 S HN 0.189 nan 8.310 nan 0.000 0.516 43 V N 2.743 122.592 119.914 -0.108 0.000 2.851 43 V HA 0.767 4.886 4.120 -0.000 0.000 0.307 43 V C 0.284 176.302 176.094 -0.127 0.000 1.129 43 V CA -0.446 61.773 62.300 -0.135 0.000 0.932 43 V CB 1.975 33.721 31.823 -0.127 0.000 1.024 43 V HN 1.051 nan 8.190 nan 0.000 0.426 44 G N 3.650 112.358 108.800 -0.154 0.000 2.719 44 G HA2 0.750 4.710 3.960 -0.000 0.000 0.298 44 G HA3 0.750 4.710 3.960 -0.000 0.000 0.298 44 G C -1.249 173.564 174.900 -0.145 0.000 1.433 44 G CA -0.755 44.260 45.100 -0.142 0.000 1.034 44 G HN 0.562 nan 8.290 nan 0.000 0.517 45 R N 0.602 121.034 120.500 -0.114 0.000 2.750 45 R HA 0.771 5.111 4.340 -0.000 0.000 0.281 45 R C -1.660 174.572 176.300 -0.114 0.000 0.972 45 R CA -0.979 55.083 56.100 -0.064 0.000 0.912 45 R CB 2.995 33.301 30.300 0.011 0.000 1.187 45 R HN 0.386 nan 8.270 nan 0.000 0.464 46 V N 4.251 124.097 119.914 -0.112 0.000 2.638 46 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 46 V C -1.326 174.733 176.094 -0.058 0.000 1.052 46 V CA -0.639 61.557 62.300 -0.173 0.000 0.885 46 V CB 1.888 33.496 31.823 -0.358 0.000 0.999 46 V HN 0.561 nan 8.190 nan 0.000 0.424 47 L N 5.214 126.455 121.223 0.031 0.000 2.393 47 L HA 0.518 4.858 4.340 -0.000 0.000 0.260 47 L C -1.359 175.613 176.870 0.170 0.000 1.002 47 L CA -1.020 53.853 54.840 0.056 0.000 0.818 47 L CB 2.200 44.252 42.059 -0.011 0.000 1.369 47 L HN 0.672 nan 8.230 nan 0.000 0.412 48 Y N 1.313 121.649 120.300 0.060 0.000 2.480 48 Y HA 0.235 4.784 4.550 -0.000 0.000 0.341 48 Y C 1.069 176.925 175.900 -0.073 0.000 1.031 48 Y CA -0.161 57.871 58.100 -0.113 0.000 1.295 48 Y CB 1.363 39.629 38.460 -0.323 0.000 1.162 48 Y HN 0.718 nan 8.280 nan 0.000 0.523 49 A N 6.622 129.231 122.820 -0.352 0.000 1.958 49 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 49 A C 1.389 178.754 177.584 -0.365 0.000 1.178 49 A CA 1.511 53.363 52.037 -0.308 0.000 0.642 49 A CB -0.537 18.312 19.000 -0.251 0.000 0.816 49 A HN 0.795 nan 8.150 nan 0.000 0.453 50 M N 1.299 120.503 119.600 -0.660 0.000 2.211 50 M HA 0.278 4.758 4.480 -0.000 0.000 0.356 50 M C -2.512 173.699 176.300 -0.149 0.000 1.216 50 M CA -2.241 52.831 55.300 -0.380 0.000 1.134 50 M CB 1.318 33.680 32.600 -0.396 0.000 1.564 50 M HN 0.024 nan 8.290 nan 0.000 0.463 51 P HA 0.195 nan 4.420 nan 0.000 0.280 51 P C -1.239 176.109 177.300 0.080 0.000 1.244 51 P CA -0.367 62.736 63.100 0.004 0.000 0.784 51 P CB 1.058 32.738 31.700 -0.033 0.000 0.913 52 V N 4.458 124.464 119.914 0.154 0.000 2.472 52 V HA 0.326 4.446 4.120 -0.000 0.000 0.290 52 V C 1.071 177.261 176.094 0.160 0.000 1.037 52 V CA -0.685 61.752 62.300 0.229 0.000 0.908 52 V CB 1.411 33.481 31.823 0.411 0.000 0.985 52 V HN 0.546 nan 8.190 nan 0.000 0.454 53 R N 5.116 125.696 120.500 0.134 0.000 2.296 53 R HA 0.281 4.621 4.340 -0.000 0.000 0.327 53 R C 0.935 177.324 176.300 0.148 0.000 1.137 53 R CA -0.264 55.871 56.100 0.058 0.000 1.020 53 R CB 0.325 30.629 30.300 0.006 0.000 1.110 53 R HN 0.896 nan 8.270 nan 0.000 0.499 54 I N 2.262 122.950 120.570 0.196 0.000 3.111 54 I HA 0.181 4.351 4.170 -0.000 0.000 0.272 54 I C 0.033 176.421 176.117 0.452 0.000 1.268 54 I CA -0.141 61.381 61.300 0.370 0.000 1.467 54 I CB -0.184 38.077 38.000 0.435 0.000 1.087 54 I HN 0.418 nan 8.210 nan 0.000 0.467 55 W N 0.376 121.761 121.300 0.142 0.000 3.059 55 W HA 0.643 5.303 4.660 -0.000 0.000 0.329 55 W C -1.755 174.818 176.519 0.090 0.000 1.246 55 W CA -1.219 56.198 57.345 0.120 0.000 1.190 55 W CB 0.695 30.224 29.460 0.114 0.000 1.423 55 W HN -0.208 nan 8.180 nan 0.000 0.571 56 S N 0.598 116.464 115.700 0.277 0.000 2.532 56 S HA 0.373 4.843 4.470 -0.000 0.000 0.299 56 S C 0.831 175.559 174.600 0.214 0.000 1.105 56 S CA 0.222 58.460 58.200 0.063 0.000 1.018 56 S CB 1.656 64.899 63.200 0.072 0.000 1.021 56 S HN 0.689 nan 8.310 nan 0.000 0.483 57 S N 4.243 119.977 115.700 0.056 0.000 2.453 57 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 57 S C 1.816 176.497 174.600 0.134 0.000 1.005 57 S CA 0.692 59.007 58.200 0.192 0.000 0.949 57 S CB -0.552 62.700 63.200 0.087 0.000 0.774 57 S HN 0.900 nan 8.310 nan 0.000 0.510 58 A N 2.776 125.644 122.820 0.081 0.000 1.821 58 A HA -0.018 4.301 4.320 -0.000 0.000 0.215 58 A C 2.631 180.265 177.584 0.082 0.000 1.214 58 A CA 2.230 54.307 52.037 0.065 0.000 0.608 58 A CB -1.721 17.304 19.000 0.041 0.000 0.862 58 A HN 0.719 nan 8.150 nan 0.000 0.448 59 T N -4.265 110.343 114.554 0.090 0.000 2.942 59 T HA 0.346 4.696 4.350 -0.000 0.000 0.265 59 T C 1.647 176.415 174.700 0.115 0.000 1.062 59 T CA 1.496 63.650 62.100 0.091 0.000 1.139 59 T CB -0.110 68.809 68.868 0.085 0.000 0.883 59 T HN 1.905 nan 8.240 nan 0.000 0.468 60 G N 1.704 110.606 108.800 0.170 0.000 2.268 60 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.240 60 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.240 60 G C 0.077 175.096 174.900 0.199 0.000 1.010 60 G CA -0.023 45.193 45.100 0.194 0.000 0.618 60 G HN 0.704 nan 8.290 nan 0.000 0.516 61 N N 0.172 118.975 118.700 0.171 0.000 2.345 61 N HA 0.313 5.053 4.740 -0.000 0.000 0.243 61 N C -0.054 175.600 175.510 0.240 0.000 1.246 61 N CA 0.634 53.781 53.050 0.162 0.000 0.863 61 N CB 0.990 39.556 38.487 0.131 0.000 1.096 61 N HN 0.184 nan 8.380 nan 0.000 0.446 62 V N 1.035 121.078 119.914 0.216 0.000 2.667 62 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 62 V C 0.316 176.580 176.094 0.283 0.000 1.048 62 V CA -0.832 61.646 62.300 0.298 0.000 0.928 62 V CB 1.587 33.562 31.823 0.254 0.000 1.004 62 V HN 0.777 nan 8.190 nan 0.000 0.444 63 A N 2.811 125.846 122.820 0.358 0.000 2.287 63 A HA 0.743 5.063 4.320 -0.000 0.000 0.273 63 A C 0.215 178.020 177.584 0.368 0.000 1.091 63 A CA -0.219 52.015 52.037 0.328 0.000 0.817 63 A CB 0.631 19.851 19.000 0.365 0.000 1.069 63 A HN 0.739 nan 8.150 nan 0.000 0.492 64 S N -0.455 115.402 115.700 0.261 0.000 2.503 64 S HA 0.783 5.253 4.470 -0.000 0.000 0.301 64 S C -1.013 173.715 174.600 0.214 0.000 1.087 64 S CA -0.301 57.999 58.200 0.168 0.000 1.042 64 S CB 0.907 64.120 63.200 0.022 0.000 1.043 64 S HN 0.828 nan 8.310 nan 0.000 0.489 65 F N 1.206 121.233 119.950 0.130 0.000 2.601 65 F HA 0.855 5.382 4.527 -0.000 0.000 0.309 65 F C -1.684 174.049 175.800 -0.111 0.000 1.089 65 F CA -1.492 56.449 58.000 -0.099 0.000 0.940 65 F CB 0.908 39.817 39.000 -0.152 0.000 1.273 65 F HN 0.353 nan 8.300 nan 0.000 0.450 66 L N 2.637 123.862 121.223 0.004 0.000 2.372 66 L HA 0.781 5.121 4.340 -0.000 0.000 0.274 66 L C -0.952 175.873 176.870 -0.076 0.000 0.988 66 L CA 0.027 54.862 54.840 -0.008 0.000 0.833 66 L CB 1.428 43.440 42.059 -0.078 0.000 1.236 66 L HN 1.035 nan 8.230 nan 0.000 0.410 67 T N 2.910 117.533 114.554 0.115 0.000 2.909 67 T HA 0.846 5.196 4.350 -0.000 0.000 0.299 67 T C -1.215 173.599 174.700 0.189 0.000 1.073 67 T CA 0.052 62.254 62.100 0.169 0.000 0.999 67 T CB 1.180 70.308 68.868 0.434 0.000 1.098 67 T HN 0.916 nan 8.240 nan 0.000 0.477 68 S N 3.378 119.214 115.700 0.227 0.000 2.540 68 S HA 0.910 5.380 4.470 -0.000 0.000 0.275 68 S C -1.128 173.648 174.600 0.294 0.000 1.123 68 S CA -0.825 57.407 58.200 0.054 0.000 0.907 68 S CB 1.250 64.437 63.200 -0.021 0.000 1.081 68 S HN 0.856 nan 8.310 nan 0.000 0.476 69 F N -0.681 119.385 119.950 0.193 0.000 2.685 69 F HA 0.905 5.432 4.527 -0.000 0.000 0.315 69 F C -0.624 175.227 175.800 0.086 0.000 1.126 69 F CA -0.808 57.329 58.000 0.229 0.000 0.950 69 F CB 1.332 40.473 39.000 0.235 0.000 1.360 69 F HN 0.789 nan 8.300 nan 0.000 0.469 70 S N 1.241 117.108 115.700 0.278 0.000 2.538 70 S HA 0.889 5.359 4.470 -0.000 0.000 0.288 70 S C -1.250 173.434 174.600 0.141 0.000 1.108 70 S CA -0.551 57.689 58.200 0.065 0.000 0.971 70 S CB 1.683 64.890 63.200 0.011 0.000 1.041 70 S HN 1.256 nan 8.310 nan 0.000 0.483 71 F N -0.437 119.497 119.950 -0.027 0.000 2.692 71 F HA 0.895 5.422 4.527 -0.000 0.000 0.320 71 F C -0.907 174.870 175.800 -0.038 0.000 1.123 71 F CA -0.938 57.022 58.000 -0.067 0.000 0.961 71 F CB 1.351 40.270 39.000 -0.135 0.000 1.383 71 F HN 0.802 nan 8.300 nan 0.000 0.483 72 E N 1.938 122.290 120.200 0.255 0.000 2.321 72 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 72 E C -2.063 174.649 176.600 0.187 0.000 0.910 72 E CA -0.811 55.669 56.400 0.134 0.000 0.770 72 E CB 2.170 31.886 29.700 0.027 0.000 1.225 72 E HN 0.848 nan 8.360 nan 0.000 0.417 73 M N 3.053 122.749 119.600 0.161 0.000 2.598 73 M HA 0.505 4.985 4.480 -0.000 0.000 0.317 73 M C -0.662 175.633 176.300 -0.008 0.000 1.179 73 M CA -0.747 54.575 55.300 0.036 0.000 0.936 73 M CB 2.315 34.953 32.600 0.062 0.000 1.713 73 M HN 0.361 nan 8.290 nan 0.000 0.460 74 K N 1.151 121.514 120.400 -0.062 0.000 2.525 74 K HA 0.318 4.638 4.320 -0.000 0.000 0.254 74 K C -1.674 174.901 176.600 -0.042 0.000 0.934 74 K CA -0.696 55.569 56.287 -0.036 0.000 0.802 74 K CB 1.884 34.371 32.500 -0.021 0.000 1.295 74 K HN 0.552 nan 8.250 nan 0.000 0.433 75 D N 2.447 122.838 120.400 -0.015 0.000 2.372 75 D HA 0.371 5.011 4.640 -0.000 0.000 0.243 75 D C 0.259 176.571 176.300 0.020 0.000 1.297 75 D CA 0.239 54.243 54.000 0.006 0.000 0.958 75 D CB 0.427 41.238 40.800 0.019 0.000 1.114 75 D HN 0.535 nan 8.370 nan 0.000 0.496 76 I N -4.654 115.948 120.570 0.054 0.000 2.771 76 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 76 I C -1.160 175.028 176.117 0.118 0.000 1.527 76 I CA -1.249 60.098 61.300 0.078 0.000 1.024 76 I CB 1.760 39.810 38.000 0.082 0.000 1.388 76 I HN -0.042 nan 8.210 nan 0.000 0.447 77 K N 2.992 123.448 120.400 0.092 0.000 2.350 77 K HA 0.356 4.676 4.320 -0.000 0.000 0.279 77 K C -1.091 175.584 176.600 0.125 0.000 1.027 77 K CA -0.293 56.034 56.287 0.066 0.000 0.969 77 K CB 0.477 32.997 32.500 0.033 0.000 0.954 77 K HN 0.572 nan 8.250 nan 0.000 0.474 78 D N 2.555 122.942 120.400 -0.022 0.000 2.861 78 D HA 0.156 4.796 4.640 -0.000 0.000 0.357 78 D C -1.058 175.074 176.300 -0.280 0.000 1.250 78 D CA -0.299 53.624 54.000 -0.127 0.000 0.802 78 D CB -0.023 40.674 40.800 -0.171 0.000 1.141 78 D HN 0.291 nan 8.370 nan 0.000 0.489 79 Y N 0.027 120.333 120.300 0.010 0.000 2.567 79 Y HA 0.475 5.025 4.550 -0.000 0.000 0.333 79 Y C 0.438 176.351 175.900 0.021 0.000 1.106 79 Y CA -1.150 56.956 58.100 0.011 0.000 1.157 79 Y CB 1.158 39.620 38.460 0.003 0.000 1.277 79 Y HN -0.195 nan 8.280 nan 0.000 0.490 80 D N 2.270 122.784 120.400 0.191 0.000 2.210 80 D HA 0.249 4.888 4.640 -0.000 0.000 0.249 80 D C -2.611 173.772 176.300 0.139 0.000 1.078 80 D CA -1.987 52.105 54.000 0.153 0.000 0.875 80 D CB 0.973 41.878 40.800 0.176 0.000 1.175 80 D HN 0.095 nan 8.370 nan 0.000 0.440 81 P HA -0.005 nan 4.420 nan 0.000 0.247 81 P C -1.008 176.372 177.300 0.133 0.000 1.141 81 P CA 0.417 63.583 63.100 0.110 0.000 0.858 81 P CB 0.025 31.791 31.700 0.111 0.000 0.804 82 A N 3.698 126.578 122.820 0.100 0.000 2.366 82 A HA 0.397 4.717 4.320 -0.000 0.000 0.322 82 A C 0.124 177.858 177.584 0.251 0.000 1.397 82 A CA -0.119 51.982 52.037 0.107 0.000 0.984 82 A CB -0.003 19.020 19.000 0.038 0.000 1.149 82 A HN 0.404 nan 8.150 nan 0.000 0.540 83 D N 0.867 121.396 120.400 0.215 0.000 2.530 83 D HA 0.400 5.040 4.640 -0.000 0.000 0.290 83 D C 0.420 176.860 176.300 0.233 0.000 1.398 83 D CA 0.857 54.985 54.000 0.214 0.000 0.848 83 D CB 0.469 41.365 40.800 0.160 0.000 1.279 83 D HN 0.966 nan 8.370 nan 0.000 0.483 84 G N -0.042 108.913 108.800 0.258 0.000 2.359 84 G HA2 0.394 4.354 3.960 -0.000 0.000 0.293 84 G HA3 0.394 4.354 3.960 -0.000 0.000 0.293 84 G C -1.980 173.000 174.900 0.134 0.000 1.300 84 G CA -0.919 44.313 45.100 0.220 0.000 0.888 84 G HN 0.020 nan 8.290 nan 0.000 0.541 85 I N 0.352 120.984 120.570 0.102 0.000 2.656 85 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 85 I C -0.886 175.277 176.117 0.076 0.000 1.144 85 I CA -0.842 60.462 61.300 0.007 0.000 1.038 85 I CB 2.404 40.315 38.000 -0.148 0.000 1.244 85 I HN 0.637 nan 8.210 nan 0.000 0.420 86 I N 5.311 125.910 120.570 0.050 0.000 2.619 86 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 86 I C -1.720 174.519 176.117 0.203 0.000 1.100 86 I CA -0.689 60.658 61.300 0.078 0.000 1.043 86 I CB 2.271 40.210 38.000 -0.101 0.000 1.239 86 I HN 0.481 nan 8.210 nan 0.000 0.420 87 F N 9.404 129.377 119.950 0.039 0.000 2.385 87 F HA 0.617 5.144 4.527 -0.000 0.000 0.360 87 F C -1.237 174.523 175.800 -0.068 0.000 1.122 87 F CA -0.842 57.022 58.000 -0.227 0.000 1.090 87 F CB 0.678 39.575 39.000 -0.170 0.000 1.150 87 F HN 0.307 nan 8.300 nan 0.000 0.472 88 F N 5.002 124.404 119.950 -0.913 0.000 2.640 88 F HA 0.834 5.361 4.527 -0.000 0.000 0.324 88 F C -1.723 173.624 175.800 -0.754 0.000 1.077 88 F CA -1.635 55.950 58.000 -0.691 0.000 0.965 88 F CB 1.314 40.031 39.000 -0.471 0.000 1.351 88 F HN 0.178 nan 8.300 nan 0.000 0.487 89 I N 2.068 122.416 120.570 -0.370 0.000 2.447 89 I HA 0.764 4.934 4.170 -0.000 0.000 0.287 89 I C -0.482 175.524 176.117 -0.185 0.000 1.023 89 I CA -0.755 60.203 61.300 -0.569 0.000 1.083 89 I CB 1.495 39.166 38.000 -0.549 0.000 1.245 89 I HN 0.986 nan 8.210 nan 0.000 0.434 90 A N 6.997 129.696 122.820 -0.202 0.000 2.569 90 A HA 0.926 5.246 4.320 -0.000 0.000 0.290 90 A C -2.939 174.533 177.584 -0.186 0.000 1.136 90 A CA -1.807 50.179 52.037 -0.085 0.000 0.710 90 A CB 1.548 20.621 19.000 0.121 0.000 1.303 90 A HN 0.362 nan 8.150 nan 0.000 0.413 91 P HA 0.103 nan 4.420 nan 0.000 0.270 91 P C 0.348 177.574 177.300 -0.123 0.000 1.223 91 P CA 0.091 63.069 63.100 -0.204 0.000 0.785 91 P CB 0.393 31.928 31.700 -0.275 0.000 0.923 92 E N 1.290 121.430 120.200 -0.099 0.000 2.472 92 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 92 E C 0.268 176.837 176.600 -0.052 0.000 1.046 92 E CA 0.828 57.184 56.400 -0.073 0.000 0.871 92 E CB -0.543 29.117 29.700 -0.067 0.000 0.806 92 E HN 0.449 nan 8.360 nan 0.000 0.533 93 D N 1.088 121.459 120.400 -0.048 0.000 2.388 93 D HA -0.041 4.599 4.640 -0.000 0.000 0.221 93 D C 0.140 176.427 176.300 -0.021 0.000 1.133 93 D CA -0.254 53.728 54.000 -0.029 0.000 0.831 93 D CB 0.035 40.823 40.800 -0.021 0.000 0.962 93 D HN -0.057 nan 8.370 nan 0.000 0.502 94 T N 1.014 115.555 114.554 -0.023 0.000 2.829 94 T HA 0.096 4.446 4.350 -0.000 0.000 0.293 94 T C -0.299 174.399 174.700 -0.004 0.000 0.970 94 T CA 0.128 62.224 62.100 -0.006 0.000 1.168 94 T CB 0.433 69.319 68.868 0.030 0.000 0.911 94 T HN 0.062 nan 8.240 nan 0.000 0.535 95 Q N 3.759 123.547 119.800 -0.021 0.000 2.484 95 Q HA 0.450 4.790 4.340 -0.000 0.000 0.285 95 Q C -0.027 175.937 176.000 -0.060 0.000 1.097 95 Q CA -0.948 54.838 55.803 -0.028 0.000 0.802 95 Q CB 1.699 30.425 28.738 -0.021 0.000 1.444 95 Q HN 0.710 nan 8.270 nan 0.000 0.429 96 I N 2.765 123.296 120.570 -0.066 0.000 2.668 96 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 96 I C -1.833 174.239 176.117 -0.074 0.000 1.168 96 I CA -1.202 60.040 61.300 -0.096 0.000 1.424 96 I CB -0.064 37.886 38.000 -0.083 0.000 1.377 96 I HN 0.175 nan 8.210 nan 0.000 0.560 97 P HA -0.017 nan 4.420 nan 0.000 0.265 97 P C -0.482 176.794 177.300 -0.040 0.000 1.187 97 P CA -0.171 62.897 63.100 -0.053 0.000 0.766 97 P CB 0.470 32.136 31.700 -0.056 0.000 0.820 98 A N 3.468 126.273 122.820 -0.026 0.000 2.567 98 A HA 0.390 4.709 4.320 -0.000 0.000 0.240 98 A C 1.289 178.861 177.584 -0.019 0.000 1.053 98 A CA 0.467 52.492 52.037 -0.020 0.000 0.755 98 A CB -1.195 17.797 19.000 -0.013 0.000 0.978 98 A HN 0.908 nan 8.150 nan 0.000 0.507 99 G N 2.444 111.232 108.800 -0.020 0.000 2.334 99 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.279 99 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.279 99 G C 0.293 175.182 174.900 -0.020 0.000 0.918 99 G CA 0.612 45.702 45.100 -0.017 0.000 1.314 99 G HN 1.436 nan 8.290 nan 0.000 0.463 100 S N -0.154 115.527 115.700 -0.031 0.000 2.523 100 S HA 0.444 4.914 4.470 -0.000 0.000 0.275 100 S C 1.976 176.559 174.600 -0.029 0.000 1.281 100 S CA -0.254 57.924 58.200 -0.037 0.000 1.050 100 S CB 0.267 63.428 63.200 -0.065 0.000 0.937 100 S HN 0.933 nan 8.310 nan 0.000 0.492 101 I N 2.963 123.526 120.570 -0.013 0.000 3.001 101 I HA 0.266 4.436 4.170 -0.000 0.000 0.268 101 I C 1.241 177.348 176.117 -0.017 0.000 1.267 101 I CA 0.411 61.709 61.300 -0.003 0.000 1.472 101 I CB -1.281 36.733 38.000 0.024 0.000 1.089 101 I HN 0.808 nan 8.210 nan 0.000 0.468 102 G N 1.341 110.119 108.800 -0.038 0.000 2.509 102 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.259 102 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.259 102 G C 0.719 175.594 174.900 -0.043 0.000 1.169 102 G CA 0.226 45.289 45.100 -0.062 0.000 0.953 102 G HN 1.160 nan 8.290 nan 0.000 0.563 103 G N -0.407 108.364 108.800 -0.049 0.000 2.674 103 G HA2 0.001 3.961 3.960 -0.000 0.000 0.375 103 G HA3 0.001 3.961 3.960 -0.000 0.000 0.375 103 G C 2.388 177.305 174.900 0.028 0.000 1.175 103 G CA 2.950 48.034 45.100 -0.027 0.000 0.925 103 G HN 2.546 nan 8.290 nan 0.000 0.606 104 G N -0.464 108.424 108.800 0.148 0.000 2.597 104 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.222 104 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.222 104 G C 2.078 176.965 174.900 -0.021 0.000 1.135 104 G CA 3.265 48.537 45.100 0.286 0.000 0.759 104 G HN 1.926 nan 8.290 nan 0.000 0.595 105 T N -1.335 113.159 114.554 -0.099 0.000 2.962 105 T HA 0.099 4.449 4.350 -0.000 0.000 0.270 105 T C 1.655 176.207 174.700 -0.247 0.000 1.088 105 T CA 1.050 63.003 62.100 -0.245 0.000 1.127 105 T CB -0.208 68.565 68.868 -0.158 0.000 0.883 105 T HN 0.706 nan 8.240 nan 0.000 0.493 106 L N -0.136 120.975 121.223 -0.187 0.000 4.496 106 L HA -0.216 4.124 4.340 -0.000 0.000 0.419 106 L C 1.362 178.055 176.870 -0.294 0.000 1.139 106 L CA 0.427 55.134 54.840 -0.222 0.000 0.975 106 L CB -2.193 39.722 42.059 -0.239 0.000 2.099 106 L HN 0.720 nan 8.230 nan 0.000 0.818 107 G N -0.686 107.954 108.800 -0.266 0.000 2.143 107 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 107 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 107 G C 0.408 175.072 174.900 -0.393 0.000 0.991 107 G CA 0.570 45.502 45.100 -0.279 0.000 0.689 107 G HN 1.176 nan 8.290 nan 0.000 0.522 108 V N -2.749 116.874 119.914 -0.485 0.000 3.337 108 V HA 0.734 4.854 4.120 -0.000 0.000 0.307 108 V C 0.532 176.432 176.094 -0.323 0.000 1.505 108 V CA 1.059 62.967 62.300 -0.655 0.000 1.072 108 V CB 0.099 31.116 31.823 -1.343 0.000 0.929 108 V HN 1.581 nan 8.190 nan 0.000 0.455 109 S N 0.267 115.869 115.700 -0.163 0.000 2.671 109 S HA 0.714 5.183 4.470 -0.000 0.000 0.277 109 S C -1.024 173.554 174.600 -0.036 0.000 1.165 109 S CA -0.142 58.062 58.200 0.008 0.000 0.822 109 S CB 2.106 65.339 63.200 0.056 0.000 1.150 109 S HN 0.477 nan 8.310 nan 0.000 0.479 110 D N 0.053 120.452 120.400 -0.002 0.000 2.478 110 D HA 0.360 5.000 4.640 -0.000 0.000 0.269 110 D C 1.174 177.499 176.300 0.041 0.000 1.232 110 D CA -0.362 53.644 54.000 0.009 0.000 1.059 110 D CB -0.815 39.995 40.800 0.017 0.000 1.104 110 D HN 0.446 nan 8.370 nan 0.000 0.566 111 T N -0.657 113.937 114.554 0.067 0.000 2.778 111 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 111 T C 1.363 176.196 174.700 0.222 0.000 1.050 111 T CA 1.146 63.323 62.100 0.128 0.000 1.137 111 T CB -0.136 68.781 68.868 0.081 0.000 0.860 111 T HN 0.312 nan 8.240 nan 0.000 0.468 112 K N 0.398 120.894 120.400 0.160 0.000 2.525 112 K HA 0.169 4.489 4.320 -0.000 0.000 0.192 112 K C 1.726 178.483 176.600 0.262 0.000 1.029 112 K CA 0.617 57.023 56.287 0.197 0.000 1.029 112 K CB -0.338 32.220 32.500 0.096 0.000 0.814 112 K HN 0.529 nan 8.250 nan 0.000 0.503 113 G N 0.715 109.587 108.800 0.120 0.000 2.159 113 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 113 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 113 G C 0.296 175.164 174.900 -0.055 0.000 0.977 113 G CA 0.389 45.388 45.100 -0.170 0.000 0.652 113 G HN 0.556 nan 8.290 nan 0.000 0.531 114 A N -0.662 122.157 122.820 -0.002 0.000 2.264 114 A HA 1.055 5.375 4.320 -0.000 0.000 0.304 114 A C 0.827 178.417 177.584 0.010 0.000 1.100 114 A CA 0.524 52.542 52.037 -0.031 0.000 0.839 114 A CB 1.549 20.527 19.000 -0.037 0.000 1.121 114 A HN 2.146 nan 8.150 nan 0.000 0.496 115 G N -1.278 107.481 108.800 -0.069 0.000 2.349 115 G HA2 0.430 4.390 3.960 -0.000 0.000 0.294 115 G HA3 0.430 4.390 3.960 -0.000 0.000 0.294 115 G C -1.582 173.250 174.900 -0.112 0.000 1.380 115 G CA -0.725 44.404 45.100 0.047 0.000 0.811 115 G HN 0.995 nan 8.290 nan 0.000 0.519 116 H N -0.016 119.041 119.070 -0.022 0.000 2.690 116 H HA 0.624 5.180 4.556 -0.000 0.000 0.280 116 H C -0.630 174.724 175.328 0.043 0.000 1.138 116 H CA -0.778 55.221 56.048 -0.082 0.000 1.241 116 H CB 0.174 29.926 29.762 -0.017 0.000 1.394 116 H HN 0.624 nan 8.280 nan 0.000 0.489 117 F N 1.552 121.568 119.950 0.111 0.000 2.829 117 F HA 0.442 4.969 4.527 -0.000 0.000 0.319 117 F C -2.496 173.305 175.800 0.002 0.000 1.153 117 F CA -1.155 56.849 58.000 0.006 0.000 0.912 117 F CB 0.492 39.446 39.000 -0.077 0.000 1.292 117 F HN -0.000 nan 8.300 nan 0.000 0.447 118 V N 1.543 121.603 119.914 0.243 0.000 2.525 118 V HA 0.928 5.048 4.120 -0.000 0.000 0.299 118 V C -0.011 176.213 176.094 0.217 0.000 1.034 118 V CA 0.122 62.515 62.300 0.155 0.000 0.863 118 V CB 1.013 32.870 31.823 0.056 0.000 0.999 118 V HN 1.374 nan 8.190 nan 0.000 0.423 119 G N 2.842 111.793 108.800 0.252 0.000 2.788 119 G HA2 0.695 4.655 3.960 -0.000 0.000 0.293 119 G HA3 0.695 4.655 3.960 -0.000 0.000 0.293 119 G C -1.919 173.077 174.900 0.160 0.000 1.392 119 G CA -0.596 44.606 45.100 0.170 0.000 0.810 119 G HN 0.491 nan 8.290 nan 0.000 0.508 120 V N 1.236 121.239 119.914 0.149 0.000 2.447 120 V HA 0.389 4.509 4.120 -0.000 0.000 0.292 120 V C -0.249 175.690 176.094 -0.259 0.000 1.021 120 V CA -0.698 61.611 62.300 0.014 0.000 0.850 120 V CB 1.078 33.017 31.823 0.194 0.000 1.005 120 V HN 0.950 nan 8.190 nan 0.000 0.426 121 E N 4.183 124.156 120.200 -0.379 0.000 2.248 121 E HA 0.633 4.983 4.350 -0.000 0.000 0.272 121 E C -1.419 174.657 176.600 -0.872 0.000 1.008 121 E CA -0.681 55.450 56.400 -0.450 0.000 0.856 121 E CB 1.678 31.255 29.700 -0.204 0.000 1.120 121 E HN 0.440 nan 8.360 nan 0.000 0.397 122 F N 1.120 120.998 119.950 -0.119 0.000 2.531 122 F HA 0.196 4.723 4.527 -0.000 0.000 0.333 122 F C -0.228 175.591 175.800 0.033 0.000 1.292 122 F CA -0.994 56.906 58.000 -0.166 0.000 1.184 122 F CB 0.887 39.722 39.000 -0.275 0.000 1.426 122 F HN 0.414 nan 8.300 nan 0.000 0.559 123 D N 1.714 122.081 120.400 -0.055 0.000 2.382 123 D HA 0.028 4.668 4.640 -0.000 0.000 0.259 123 D C 1.037 177.425 176.300 0.147 0.000 1.224 123 D CA 0.461 54.418 54.000 -0.072 0.000 0.894 123 D CB 1.125 41.611 40.800 -0.523 0.000 1.127 123 D HN 0.474 nan 8.370 nan 0.000 0.487 124 T N 1.494 116.207 114.554 0.265 0.000 3.248 124 T HA 0.218 4.567 4.350 -0.000 0.000 0.271 124 T C -0.261 174.630 174.700 0.320 0.000 1.005 124 T CA -0.613 61.656 62.100 0.281 0.000 0.902 124 T CB -0.448 68.576 68.868 0.259 0.000 1.102 124 T HN 0.324 nan 8.240 nan 0.000 0.548 125 Y N 0.131 120.540 120.300 0.183 0.000 2.480 125 Y HA 0.525 5.075 4.550 -0.000 0.000 0.329 125 Y C -1.106 174.915 175.900 0.201 0.000 1.127 125 Y CA -0.990 57.208 58.100 0.164 0.000 1.037 125 Y CB 1.942 40.485 38.460 0.138 0.000 1.320 125 Y HN 0.037 nan 8.280 nan 0.000 0.446 126 S N 4.359 119.843 115.700 -0.360 0.000 2.400 126 S HA 0.289 4.759 4.470 -0.000 0.000 0.295 126 S C -0.942 173.604 174.600 -0.089 0.000 1.113 126 S CA -0.418 57.695 58.200 -0.146 0.000 1.064 126 S CB -0.631 62.462 63.200 -0.178 0.000 0.990 126 S HN 0.572 nan 8.310 nan 0.000 0.502 127 N N 2.386 121.180 118.700 0.155 0.000 2.678 127 N HA 0.151 4.891 4.740 -0.000 0.000 0.231 127 N C 1.140 176.682 175.510 0.052 0.000 1.038 127 N CA -0.294 52.863 53.050 0.178 0.000 0.932 127 N CB 1.222 39.927 38.487 0.363 0.000 1.176 127 N HN 0.520 nan 8.380 nan 0.000 0.511 128 S N 1.295 116.987 115.700 -0.014 0.000 2.392 128 S HA -0.299 4.170 4.470 -0.000 0.000 0.232 128 S C 1.632 176.182 174.600 -0.083 0.000 1.041 128 S CA 1.164 59.340 58.200 -0.040 0.000 1.026 128 S CB -0.247 62.927 63.200 -0.044 0.000 0.845 128 S HN 0.710 nan 8.310 nan 0.000 0.465 129 E N 1.307 121.387 120.200 -0.199 0.000 2.265 129 E HA -0.202 4.147 4.350 -0.000 0.000 0.196 129 E C 0.921 177.314 176.600 -0.345 0.000 0.996 129 E CA 1.134 57.328 56.400 -0.343 0.000 0.832 129 E CB -0.607 28.757 29.700 -0.560 0.000 0.756 129 E HN 0.861 nan 8.360 nan 0.000 0.491 130 Y N 0.603 120.933 120.300 0.050 0.000 2.507 130 Y HA 0.251 4.801 4.550 -0.000 0.000 0.254 130 Y C 0.124 176.050 175.900 0.043 0.000 1.171 130 Y CA -0.499 57.633 58.100 0.053 0.000 1.238 130 Y CB 0.378 38.884 38.460 0.077 0.000 1.148 130 Y HN -0.126 nan 8.280 nan 0.000 0.525 131 N N 0.960 119.726 118.700 0.109 0.000 2.780 131 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 131 N C -1.331 174.202 175.510 0.038 0.000 1.102 131 N CA 0.820 53.905 53.050 0.057 0.000 0.697 131 N CB -1.215 37.304 38.487 0.054 0.000 1.028 131 N HN 0.375 nan 8.380 nan 0.000 0.554 132 D N 1.100 121.532 120.400 0.053 0.000 2.458 132 D HA 0.181 4.820 4.640 -0.000 0.000 0.243 132 D C -1.801 174.404 176.300 -0.158 0.000 1.146 132 D CA -0.608 53.374 54.000 -0.030 0.000 0.877 132 D CB 0.493 41.353 40.800 0.100 0.000 1.176 132 D HN 0.147 nan 8.370 nan 0.000 0.461 133 P HA 0.023 nan 4.420 nan 0.000 0.269 133 P C -1.674 175.532 177.300 -0.158 0.000 1.217 133 P CA -0.826 62.133 63.100 -0.236 0.000 0.783 133 P CB 0.221 31.738 31.700 -0.305 0.000 0.898 134 P HA -0.118 nan 4.420 nan 0.000 0.221 134 P C 0.228 177.513 177.300 -0.025 0.000 1.145 134 P CA 1.546 64.614 63.100 -0.053 0.000 0.795 134 P CB -0.186 31.492 31.700 -0.037 0.000 0.775 135 T N -3.157 111.402 114.554 0.008 0.000 2.937 135 T HA 0.356 4.706 4.350 -0.000 0.000 0.283 135 T C -0.024 174.807 174.700 0.218 0.000 1.012 135 T CA -0.903 61.241 62.100 0.073 0.000 0.997 135 T CB 0.640 69.550 68.868 0.070 0.000 1.136 135 T HN -0.237 nan 8.240 nan 0.000 0.551 136 D N 1.629 122.161 120.400 0.220 0.000 2.364 136 D HA 0.294 4.934 4.640 -0.000 0.000 0.236 136 D C 0.504 177.124 176.300 0.534 0.000 1.221 136 D CA 0.727 54.931 54.000 0.341 0.000 0.891 136 D CB 0.191 41.071 40.800 0.134 0.000 1.190 136 D HN 0.865 nan 8.370 nan 0.000 0.449 137 H N -3.076 116.249 119.070 0.426 0.000 2.887 137 H HA 0.527 5.083 4.556 -0.000 0.000 0.290 137 H C -1.666 173.881 175.328 0.364 0.000 1.429 137 H CA -0.913 55.379 56.048 0.405 0.000 1.137 137 H CB -0.006 29.888 29.762 0.219 0.000 1.824 137 H HN 0.125 nan 8.280 nan 0.000 0.520 138 V N 0.115 120.149 119.914 0.200 0.000 2.588 138 V HA 0.725 4.844 4.120 -0.000 0.000 0.304 138 V C 0.332 176.420 176.094 -0.010 0.000 1.042 138 V CA 0.121 62.353 62.300 -0.113 0.000 0.877 138 V CB 1.505 33.232 31.823 -0.161 0.000 0.996 138 V HN 1.144 nan 8.190 nan 0.000 0.425 139 G N 3.815 112.550 108.800 -0.108 0.000 2.672 139 G HA2 0.708 4.668 3.960 -0.000 0.000 0.292 139 G HA3 0.708 4.668 3.960 -0.000 0.000 0.292 139 G C -1.641 173.244 174.900 -0.025 0.000 1.375 139 G CA -0.616 44.493 45.100 0.016 0.000 0.890 139 G HN 0.385 nan 8.290 nan 0.000 0.476 140 I N 1.784 122.377 120.570 0.039 0.000 2.330 140 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 140 I C -0.966 175.197 176.117 0.076 0.000 1.001 140 I CA -1.001 60.337 61.300 0.064 0.000 1.193 140 I CB 1.143 39.191 38.000 0.080 0.000 1.345 140 I HN 0.265 nan 8.210 nan 0.000 0.461 141 D N 5.881 126.344 120.400 0.106 0.000 2.168 141 D HA 0.439 5.079 4.640 -0.000 0.000 0.246 141 D C -0.294 176.047 176.300 0.068 0.000 1.050 141 D CA -0.217 53.859 54.000 0.128 0.000 0.857 141 D CB 2.852 43.827 40.800 0.291 0.000 1.169 141 D HN 0.084 nan 8.370 nan 0.000 0.453 142 V N 3.244 123.120 119.914 -0.063 0.000 2.380 142 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 142 V C 0.387 176.275 176.094 -0.343 0.000 1.011 142 V CA -0.669 61.537 62.300 -0.158 0.000 0.826 142 V CB -0.082 31.698 31.823 -0.073 0.000 1.040 142 V HN 0.732 nan 8.190 nan 0.000 0.441 143 N N 1.524 119.778 118.700 -0.742 0.000 2.850 143 N HA -0.177 4.562 4.740 -0.000 0.000 0.249 143 N C 0.058 175.153 175.510 -0.692 0.000 1.060 143 N CA 0.998 53.543 53.050 -0.842 0.000 0.825 143 N CB -0.404 37.839 38.487 -0.407 0.000 1.132 143 N HN 0.680 nan 8.380 nan 0.000 0.564 144 S N -1.028 114.312 115.700 -0.600 0.000 2.580 144 S HA 0.325 4.795 4.470 -0.000 0.000 0.281 144 S C 0.373 175.009 174.600 0.060 0.000 1.129 144 S CA -0.302 57.801 58.200 -0.161 0.000 0.862 144 S CB 1.411 64.549 63.200 -0.103 0.000 1.090 144 S HN 0.395 nan 8.310 nan 0.000 0.451 145 V N 0.301 120.246 119.914 0.051 0.000 3.630 145 V HA 0.347 4.467 4.120 -0.000 0.000 0.273 145 V C 0.541 176.654 176.094 0.031 0.000 1.248 145 V CA 0.971 63.271 62.300 -0.000 0.000 1.170 145 V CB -0.588 31.084 31.823 -0.252 0.000 0.899 145 V HN 0.723 nan 8.190 nan 0.000 0.457 146 D N 1.788 122.223 120.400 0.057 0.000 2.639 146 D HA 0.211 4.851 4.640 -0.000 0.000 0.233 146 D C 0.400 176.745 176.300 0.075 0.000 1.161 146 D CA 0.074 54.136 54.000 0.103 0.000 1.003 146 D CB -0.131 40.732 40.800 0.105 0.000 1.034 146 D HN 0.447 nan 8.370 nan 0.000 0.514 147 S N 0.588 116.345 115.700 0.095 0.000 2.777 147 S HA -0.104 4.366 4.470 -0.000 0.000 0.333 147 S C 1.639 176.274 174.600 0.058 0.000 1.226 147 S CA -0.309 57.942 58.200 0.085 0.000 1.011 147 S CB 1.024 64.294 63.200 0.117 0.000 0.697 147 S HN 0.337 nan 8.310 nan 0.000 0.481 148 V N 2.681 122.623 119.914 0.048 0.000 3.541 148 V HA 0.189 4.309 4.120 -0.000 0.000 0.267 148 V C 0.795 176.914 176.094 0.042 0.000 1.213 148 V CA 1.192 63.513 62.300 0.035 0.000 1.149 148 V CB -0.762 31.077 31.823 0.027 0.000 0.822 148 V HN 0.795 nan 8.190 nan 0.000 0.462 149 K N -0.126 120.307 120.400 0.055 0.000 2.653 149 K HA 0.435 4.755 4.320 -0.000 0.000 0.274 149 K C -1.178 175.469 176.600 0.077 0.000 0.974 149 K CA -0.093 56.228 56.287 0.058 0.000 0.868 149 K CB 2.038 34.570 32.500 0.054 0.000 1.408 149 K HN 0.165 nan 8.250 nan 0.000 0.397 150 T N -1.371 113.233 114.554 0.083 0.000 2.843 150 T HA 0.675 5.025 4.350 -0.000 0.000 0.302 150 T C -1.537 173.233 174.700 0.117 0.000 1.232 150 T CA -0.806 61.368 62.100 0.123 0.000 1.009 150 T CB 1.713 70.677 68.868 0.160 0.000 1.254 150 T HN 0.389 nan 8.240 nan 0.000 0.504 151 V N 1.392 121.403 119.914 0.161 0.000 2.808 151 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 151 V C -2.943 173.294 176.094 0.239 0.000 1.099 151 V CA -2.384 60.012 62.300 0.160 0.000 0.920 151 V CB 2.224 34.129 31.823 0.135 0.000 1.014 151 V HN 0.873 nan 8.190 nan 0.000 0.425 152 P HA 0.204 nan 4.420 nan 0.000 0.265 152 P C -1.693 175.822 177.300 0.358 0.000 1.193 152 P CA 0.572 63.822 63.100 0.249 0.000 0.765 152 P CB 0.175 31.968 31.700 0.154 0.000 0.823 153 W N 3.744 125.136 121.300 0.152 0.000 3.479 153 W HA 0.424 5.084 4.660 -0.000 0.000 0.304 153 W C -1.903 174.698 176.519 0.138 0.000 1.243 153 W CA -0.586 56.848 57.345 0.148 0.000 1.202 153 W CB 1.245 30.820 29.460 0.192 0.000 1.346 153 W HN 0.147 nan 8.180 nan 0.000 0.539 154 N N 2.631 120.949 118.700 -0.636 0.000 2.400 154 N HA 0.463 5.203 4.740 -0.000 0.000 0.288 154 N C -1.476 173.271 175.510 -1.272 0.000 1.024 154 N CA -0.244 52.405 53.050 -0.669 0.000 0.894 154 N CB 2.118 40.412 38.487 -0.322 0.000 1.173 154 N HN 0.285 nan 8.380 nan 0.000 0.487 155 S N 3.147 118.264 115.700 -0.971 0.000 2.466 155 S HA 0.334 4.804 4.470 -0.000 0.000 0.313 155 S C -0.761 173.643 174.600 -0.326 0.000 1.078 155 S CA -0.684 57.023 58.200 -0.822 0.000 1.115 155 S CB -0.344 62.561 63.200 -0.491 0.000 1.006 155 S HN 0.360 nan 8.310 nan 0.000 0.487 156 V N 5.116 124.884 119.914 -0.243 0.000 2.470 156 V HA 0.230 4.349 4.120 -0.000 0.000 0.276 156 V C 0.964 177.019 176.094 -0.064 0.000 1.040 156 V CA -0.415 61.810 62.300 -0.125 0.000 1.008 156 V CB 1.105 32.868 31.823 -0.099 0.000 0.990 156 V HN 0.901 nan 8.190 nan 0.000 0.477 157 S N 4.583 120.254 115.700 -0.047 0.000 2.558 157 S HA 0.313 4.783 4.470 -0.000 0.000 0.293 157 S C 1.499 176.087 174.600 -0.020 0.000 1.292 157 S CA 0.655 58.840 58.200 -0.025 0.000 1.063 157 S CB 0.036 63.224 63.200 -0.019 0.000 0.831 157 S HN 1.912 nan 8.310 nan 0.000 0.499 158 G N 2.926 111.719 108.800 -0.012 0.000 2.220 158 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.269 158 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.269 158 G C 0.299 175.188 174.900 -0.019 0.000 0.977 158 G CA 0.342 45.435 45.100 -0.011 0.000 0.634 158 G HN 1.571 nan 8.290 nan 0.000 0.539 159 A N 0.196 123.000 122.820 -0.027 0.000 2.362 159 A HA 0.663 4.982 4.320 -0.000 0.000 0.276 159 A C 0.566 178.107 177.584 -0.073 0.000 1.153 159 A CA 0.100 52.111 52.037 -0.043 0.000 0.813 159 A CB 1.013 19.986 19.000 -0.045 0.000 1.081 159 A HN 1.053 nan 8.150 nan 0.000 0.507 160 V N 3.981 123.841 119.914 -0.090 0.000 2.555 160 V HA 0.244 4.364 4.120 -0.000 0.000 0.286 160 V C 0.196 176.151 176.094 -0.231 0.000 1.044 160 V CA -0.014 62.196 62.300 -0.150 0.000 1.026 160 V CB 1.102 32.867 31.823 -0.097 0.000 0.981 160 V HN 0.605 nan 8.190 nan 0.000 0.480 161 V N 5.830 125.464 119.914 -0.467 0.000 2.513 161 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 161 V C -0.114 175.648 176.094 -0.552 0.000 1.035 161 V CA -1.021 60.941 62.300 -0.563 0.000 0.889 161 V CB 1.920 33.185 31.823 -0.929 0.000 0.988 161 V HN 0.815 nan 8.190 nan 0.000 0.440 162 K N 3.217 123.406 120.400 -0.352 0.000 2.358 162 K HA 0.737 5.057 4.320 -0.000 0.000 0.260 162 K C -1.246 175.152 176.600 -0.336 0.000 0.956 162 K CA -0.545 55.566 56.287 -0.293 0.000 0.834 162 K CB 2.257 34.653 32.500 -0.172 0.000 1.102 162 K HN 0.454 nan 8.250 nan 0.000 0.431 163 V N 1.629 121.229 119.914 -0.523 0.000 2.769 163 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 163 V C -0.179 175.623 176.094 -0.486 0.000 1.058 163 V CA -0.673 61.277 62.300 -0.584 0.000 0.952 163 V CB 2.073 33.285 31.823 -1.019 0.000 1.019 163 V HN 0.758 nan 8.190 nan 0.000 0.445 164 T N 2.317 116.714 114.554 -0.261 0.000 3.011 164 T HA 0.599 4.949 4.350 -0.000 0.000 0.303 164 T C -0.874 173.808 174.700 -0.029 0.000 0.997 164 T CA -0.335 61.687 62.100 -0.129 0.000 1.007 164 T CB 1.586 70.408 68.868 -0.076 0.000 1.017 164 T HN 0.416 nan 8.240 nan 0.000 0.443 165 V N 4.546 124.490 119.914 0.050 0.000 2.680 165 V HA 0.663 4.782 4.120 -0.000 0.000 0.309 165 V C -0.565 175.616 176.094 0.145 0.000 1.052 165 V CA -0.875 61.524 62.300 0.165 0.000 0.908 165 V CB 1.982 34.008 31.823 0.338 0.000 1.001 165 V HN 0.823 nan 8.190 nan 0.000 0.431 166 I N 4.059 124.678 120.570 0.082 0.000 2.531 166 I HA 0.300 4.470 4.170 -0.000 0.000 0.283 166 I C -1.575 174.476 176.117 -0.109 0.000 1.083 166 I CA -0.479 60.805 61.300 -0.026 0.000 1.071 166 I CB 1.674 39.653 38.000 -0.036 0.000 1.210 166 I HN 0.619 nan 8.210 nan 0.000 0.450 167 Y N 5.478 125.464 120.300 -0.522 0.000 2.350 167 Y HA 0.344 4.894 4.550 -0.000 0.000 0.340 167 Y C -0.199 175.505 175.900 -0.328 0.000 1.006 167 Y CA -0.504 57.267 58.100 -0.548 0.000 1.166 167 Y CB 0.945 38.719 38.460 -1.143 0.000 1.168 167 Y HN 0.491 nan 8.280 nan 0.000 0.502 168 D N 3.137 123.131 120.400 -0.676 0.000 2.359 168 D HA 0.142 4.782 4.640 -0.000 0.000 0.230 168 D C 0.827 176.709 176.300 -0.698 0.000 1.118 168 D CA 0.098 53.803 54.000 -0.491 0.000 0.844 168 D CB 1.185 41.802 40.800 -0.304 0.000 1.059 168 D HN 0.581 nan 8.370 nan 0.000 0.493 169 S N 1.805 117.254 115.700 -0.420 0.000 2.402 169 S HA -0.196 4.273 4.470 -0.000 0.000 0.229 169 S C 1.855 176.361 174.600 -0.158 0.000 1.021 169 S CA 1.073 59.129 58.200 -0.239 0.000 0.974 169 S CB -0.451 62.768 63.200 0.031 0.000 0.800 169 S HN 0.427 nan 8.310 nan 0.000 0.484 170 S N 1.518 117.134 115.700 -0.139 0.000 2.474 170 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 170 S C 1.655 176.194 174.600 -0.101 0.000 0.997 170 S CA 1.090 59.237 58.200 -0.089 0.000 0.949 170 S CB -0.850 62.309 63.200 -0.068 0.000 0.766 170 S HN 0.848 nan 8.310 nan 0.000 0.517 171 T N -2.439 112.019 114.554 -0.161 0.000 3.016 171 T HA 0.365 4.715 4.350 -0.000 0.000 0.271 171 T C 0.237 174.845 174.700 -0.154 0.000 0.968 171 T CA -0.331 61.689 62.100 -0.132 0.000 0.891 171 T CB -0.425 68.370 68.868 -0.122 0.000 1.149 171 T HN 0.333 nan 8.240 nan 0.000 0.524 172 K N 1.644 121.878 120.400 -0.277 0.000 3.096 172 K HA -0.123 4.197 4.320 -0.000 0.000 0.266 172 K C -0.855 175.666 176.600 -0.133 0.000 1.043 172 K CA 0.755 56.908 56.287 -0.222 0.000 0.758 172 K CB -2.398 30.129 32.500 0.046 0.000 1.260 172 K HN 0.487 nan 8.250 nan 0.000 0.481 173 T N 1.416 115.777 114.554 -0.322 0.000 2.753 173 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 173 T C -0.292 174.391 174.700 -0.027 0.000 0.981 173 T CA -0.727 61.307 62.100 -0.110 0.000 0.956 173 T CB 0.960 69.760 68.868 -0.112 0.000 0.936 173 T HN 0.190 nan 8.240 nan 0.000 0.463 174 L N 4.171 125.507 121.223 0.190 0.000 2.260 174 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 174 L C -0.240 176.717 176.870 0.146 0.000 1.057 174 L CA 0.269 55.268 54.840 0.265 0.000 0.811 174 L CB 0.539 42.792 42.059 0.323 0.000 1.184 174 L HN 0.495 nan 8.230 nan 0.000 0.429 175 S N 4.033 119.798 115.700 0.108 0.000 2.454 175 S HA 0.772 5.242 4.470 -0.000 0.000 0.306 175 S C -0.742 173.920 174.600 0.102 0.000 1.100 175 S CA -0.648 57.599 58.200 0.079 0.000 1.087 175 S CB 1.768 64.986 63.200 0.031 0.000 1.019 175 S HN 0.404 nan 8.310 nan 0.000 0.480 176 V N 1.806 121.779 119.914 0.097 0.000 2.604 176 V HA 0.860 4.980 4.120 -0.000 0.000 0.305 176 V C -0.264 175.868 176.094 0.063 0.000 1.043 176 V CA -0.821 61.540 62.300 0.102 0.000 0.888 176 V CB 1.624 33.529 31.823 0.137 0.000 0.995 176 V HN 0.981 nan 8.190 nan 0.000 0.429 177 A N 4.108 126.949 122.820 0.035 0.000 2.340 177 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 177 A C -0.918 176.658 177.584 -0.013 0.000 1.195 177 A CA -0.483 51.562 52.037 0.013 0.000 0.769 177 A CB 1.317 20.314 19.000 -0.004 0.000 1.163 177 A HN 0.665 nan 8.150 nan 0.000 0.472 178 V N 2.613 122.533 119.914 0.009 0.000 2.370 178 V HA 0.433 4.553 4.120 -0.000 0.000 0.283 178 V C 0.181 176.279 176.094 0.007 0.000 1.023 178 V CA -0.211 62.078 62.300 -0.019 0.000 0.857 178 V CB 1.622 33.435 31.823 -0.016 0.000 0.985 178 V HN 0.846 nan 8.190 nan 0.000 0.443 179 T N 5.228 119.759 114.554 -0.040 0.000 2.781 179 T HA 0.332 4.682 4.350 -0.000 0.000 0.305 179 T C 0.114 174.814 174.700 0.001 0.000 1.001 179 T CA -0.386 61.705 62.100 -0.014 0.000 0.950 179 T CB 0.097 68.937 68.868 -0.047 0.000 0.955 179 T HN 0.693 nan 8.240 nan 0.000 0.471 180 N N 1.864 120.607 118.700 0.072 0.000 2.424 180 N HA 0.149 4.888 4.740 -0.000 0.000 0.257 180 N C 1.140 176.659 175.510 0.016 0.000 1.250 180 N CA -0.543 52.558 53.050 0.086 0.000 0.946 180 N CB 0.556 39.126 38.487 0.139 0.000 1.175 180 N HN 0.481 nan 8.380 nan 0.000 0.477 181 D N 0.404 120.801 120.400 -0.004 0.000 2.133 181 D HA -0.256 4.384 4.640 -0.000 0.000 0.192 181 D C 1.268 177.560 176.300 -0.013 0.000 1.001 181 D CA 1.819 55.805 54.000 -0.022 0.000 0.844 181 D CB -0.198 40.584 40.800 -0.031 0.000 0.944 181 D HN 0.783 nan 8.370 nan 0.000 0.447 182 N N -1.907 116.790 118.700 -0.006 0.000 2.289 182 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 182 N C 1.533 177.044 175.510 0.001 0.000 1.016 182 N CA 1.225 54.273 53.050 -0.004 0.000 0.872 182 N CB 0.074 38.560 38.487 -0.002 0.000 0.973 182 N HN 0.322 nan 8.380 nan 0.000 0.433 183 G N -0.320 108.484 108.800 0.006 0.000 2.380 183 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.197 183 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.197 183 G C -0.678 174.233 174.900 0.017 0.000 1.001 183 G CA 0.005 45.109 45.100 0.006 0.000 0.668 183 G HN 0.351 nan 8.290 nan 0.000 0.483 184 D N 1.168 121.585 120.400 0.029 0.000 2.368 184 D HA 0.537 5.177 4.640 -0.000 0.000 0.240 184 D C 1.041 177.377 176.300 0.060 0.000 1.169 184 D CA 0.680 54.706 54.000 0.043 0.000 0.906 184 D CB 1.216 42.048 40.800 0.053 0.000 1.187 184 D HN 0.848 nan 8.370 nan 0.000 0.435 185 I N -2.878 117.729 120.570 0.062 0.000 2.740 185 I HA 0.584 4.754 4.170 -0.000 0.000 0.303 185 I C -0.611 175.564 176.117 0.095 0.000 1.044 185 I CA -0.667 60.674 61.300 0.069 0.000 1.064 185 I CB 2.418 40.441 38.000 0.039 0.000 1.249 185 I HN -0.008 nan 8.210 nan 0.000 0.433 186 T N 2.462 117.083 114.554 0.111 0.000 2.856 186 T HA 0.656 5.006 4.350 -0.000 0.000 0.283 186 T C -0.175 174.576 174.700 0.085 0.000 1.008 186 T CA -0.549 61.627 62.100 0.127 0.000 0.997 186 T CB 1.735 70.719 68.868 0.193 0.000 0.992 186 T HN 0.905 nan 8.240 nan 0.000 0.454 187 T N 0.039 114.641 114.554 0.080 0.000 2.916 187 T HA 0.862 5.212 4.350 -0.000 0.000 0.292 187 T C -0.769 173.972 174.700 0.067 0.000 1.055 187 T CA -0.901 61.237 62.100 0.064 0.000 1.009 187 T CB 1.626 70.524 68.868 0.050 0.000 1.118 187 T HN 0.728 nan 8.240 nan 0.000 0.497 188 I N 0.190 120.798 120.570 0.063 0.000 2.771 188 I HA 0.617 4.787 4.170 -0.000 0.000 0.291 188 I C -2.068 174.089 176.117 0.066 0.000 1.527 188 I CA -0.744 60.595 61.300 0.064 0.000 1.024 188 I CB 1.580 39.619 38.000 0.064 0.000 1.388 188 I HN 1.236 nan 8.210 nan 0.000 0.447 189 A N 5.405 128.261 122.820 0.061 0.000 2.459 189 A HA 0.795 5.114 4.320 -0.000 0.000 0.296 189 A C -1.616 176.005 177.584 0.062 0.000 1.039 189 A CA -0.401 51.673 52.037 0.063 0.000 0.698 189 A CB 1.997 21.023 19.000 0.044 0.000 1.261 189 A HN 0.595 nan 8.150 nan 0.000 0.405 190 Q N 1.096 120.943 119.800 0.078 0.000 2.345 190 Q HA 0.593 4.933 4.340 -0.000 0.000 0.275 190 Q C -1.879 174.173 176.000 0.087 0.000 1.063 190 Q CA -0.484 55.363 55.803 0.073 0.000 0.819 190 Q CB 2.220 31.004 28.738 0.077 0.000 1.356 190 Q HN 0.786 nan 8.270 nan 0.000 0.418 191 V N 3.996 123.949 119.914 0.066 0.000 2.488 191 V HA 0.543 4.663 4.120 -0.000 0.000 0.277 191 V C -0.789 175.363 176.094 0.096 0.000 1.046 191 V CA -0.088 62.256 62.300 0.074 0.000 0.986 191 V CB 1.203 33.048 31.823 0.036 0.000 0.989 191 V HN 0.639 nan 8.190 nan 0.000 0.475 192 V N 4.874 124.885 119.914 0.162 0.000 2.524 192 V HA 0.315 4.434 4.120 -0.000 0.000 0.297 192 V C -0.526 175.676 176.094 0.180 0.000 1.035 192 V CA -0.926 61.458 62.300 0.139 0.000 0.867 192 V CB 1.960 33.860 31.823 0.128 0.000 1.004 192 V HN 0.841 nan 8.190 nan 0.000 0.426 193 D N 4.228 124.683 120.400 0.091 0.000 2.352 193 D HA 0.270 4.910 4.640 -0.000 0.000 0.245 193 D C 0.998 177.301 176.300 0.004 0.000 1.224 193 D CA -0.008 54.031 54.000 0.064 0.000 0.879 193 D CB 1.194 41.990 40.800 -0.007 0.000 1.057 193 D HN 0.471 nan 8.370 nan 0.000 0.491 194 L N 3.491 124.725 121.223 0.018 0.000 2.217 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 194 L C 2.282 179.038 176.870 -0.191 0.000 1.107 194 L CA 0.540 55.352 54.840 -0.047 0.000 0.783 194 L CB -0.284 41.755 42.059 -0.034 0.000 0.919 194 L HN 0.384 nan 8.230 nan 0.000 0.442 195 K N 0.997 121.148 120.400 -0.415 0.000 2.504 195 K HA -0.056 4.264 4.320 -0.000 0.000 0.195 195 K C 1.490 177.659 176.600 -0.719 0.000 1.036 195 K CA 0.919 56.544 56.287 -1.103 0.000 0.984 195 K CB 0.178 32.086 32.500 -0.987 0.000 0.788 195 K HN 0.291 nan 8.250 nan 0.000 0.488 196 A N -0.183 122.443 122.820 -0.322 0.000 2.419 196 A HA 0.178 4.498 4.320 -0.000 0.000 0.233 196 A C 1.184 178.723 177.584 -0.075 0.000 1.217 196 A CA -0.210 51.719 52.037 -0.181 0.000 0.944 196 A CB 0.425 19.346 19.000 -0.131 0.000 1.025 196 A HN 0.022 nan 8.150 nan 0.000 0.524 197 K N -0.724 119.651 120.400 -0.041 0.000 2.412 197 K HA 0.486 4.805 4.320 -0.000 0.000 0.202 197 K C -0.334 176.347 176.600 0.135 0.000 1.102 197 K CA 0.393 56.697 56.287 0.028 0.000 1.027 197 K CB 0.660 33.160 32.500 0.000 0.000 0.931 197 K HN 0.410 nan 8.250 nan 0.000 0.557 198 L N 1.479 122.783 121.223 0.136 0.000 2.415 198 L HA 0.431 4.771 4.340 -0.000 0.000 0.256 198 L C -2.492 174.607 176.870 0.381 0.000 1.010 198 L CA -2.108 52.843 54.840 0.186 0.000 0.826 198 L CB 2.774 44.896 42.059 0.105 0.000 1.405 198 L HN -0.171 nan 8.230 nan 0.000 0.410 199 P HA 0.143 nan 4.420 nan 0.000 0.275 199 P C -0.114 177.276 177.300 0.150 0.000 1.266 199 P CA -0.272 62.994 63.100 0.277 0.000 0.793 199 P CB 0.977 32.712 31.700 0.058 0.000 1.074 200 E N 0.065 120.005 120.200 -0.434 0.000 2.038 200 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 200 E C 0.327 176.667 176.600 -0.434 0.000 1.000 200 E CA 1.358 57.125 56.400 -1.055 0.000 0.803 200 E CB -0.056 29.080 29.700 -0.940 0.000 0.750 200 E HN 0.387 nan 8.360 nan 0.000 0.448 201 R N 0.506 120.864 120.500 -0.236 0.000 2.294 201 R HA 0.278 4.618 4.340 -0.000 0.000 0.319 201 R C -0.353 175.890 176.300 -0.094 0.000 0.984 201 R CA -0.404 55.623 56.100 -0.122 0.000 0.861 201 R CB 1.724 31.963 30.300 -0.102 0.000 1.104 201 R HN -0.047 nan 8.270 nan 0.000 0.451 202 V N -1.365 118.498 119.914 -0.084 0.000 3.156 202 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 202 V C -0.682 175.305 176.094 -0.178 0.000 1.208 202 V CA -1.139 61.061 62.300 -0.166 0.000 1.063 202 V CB 2.359 34.019 31.823 -0.271 0.000 1.098 202 V HN 0.573 nan 8.190 nan 0.000 0.452 203 K N 0.359 120.588 120.400 -0.284 0.000 2.375 203 K HA 0.689 5.009 4.320 -0.000 0.000 0.249 203 K C -1.981 174.332 176.600 -0.478 0.000 0.942 203 K CA -0.334 55.825 56.287 -0.215 0.000 0.806 203 K CB 2.445 34.866 32.500 -0.131 0.000 1.227 203 K HN 0.597 nan 8.250 nan 0.000 0.430 204 F N 0.083 119.869 119.950 -0.273 0.000 2.480 204 F HA 0.637 5.164 4.527 -0.000 0.000 0.329 204 F C 0.762 176.234 175.800 -0.547 0.000 1.091 204 F CA -0.243 57.475 58.000 -0.471 0.000 0.972 204 F CB 2.319 41.165 39.000 -0.257 0.000 1.150 204 F HN 0.654 nan 8.300 nan 0.000 0.467 205 G N 1.318 109.466 108.800 -1.088 0.000 2.606 205 G HA2 0.632 4.592 3.960 -0.000 0.000 0.300 205 G HA3 0.632 4.592 3.960 -0.000 0.000 0.300 205 G C -2.266 171.772 174.900 -1.436 0.000 1.360 205 G CA -0.727 43.691 45.100 -1.136 0.000 0.783 205 G HN 0.320 nan 8.290 nan 0.000 0.484 206 F N 0.189 119.835 119.950 -0.507 0.000 2.520 206 F HA 0.771 5.298 4.527 -0.000 0.000 0.322 206 F C 0.508 176.288 175.800 -0.034 0.000 1.103 206 F CA -0.666 57.166 58.000 -0.279 0.000 0.926 206 F CB 2.787 41.535 39.000 -0.419 0.000 1.154 206 F HN 0.501 nan 8.300 nan 0.000 0.453 207 S N 1.772 117.590 115.700 0.197 0.000 2.569 207 S HA 0.951 5.420 4.470 -0.000 0.000 0.280 207 S C -1.355 173.163 174.600 -0.136 0.000 1.111 207 S CA -0.359 57.833 58.200 -0.013 0.000 0.887 207 S CB 1.674 64.772 63.200 -0.172 0.000 1.095 207 S HN 0.966 nan 8.310 nan 0.000 0.476 208 A N 1.644 124.321 122.820 -0.239 0.000 2.604 208 A HA 0.867 5.187 4.320 -0.000 0.000 0.295 208 A C -0.549 176.804 177.584 -0.385 0.000 1.067 208 A CA -0.347 51.460 52.037 -0.384 0.000 0.683 208 A CB 1.208 19.835 19.000 -0.622 0.000 1.281 208 A HN 1.429 nan 8.150 nan 0.000 0.407 209 S N -0.472 114.996 115.700 -0.387 0.000 2.903 209 S HA 1.004 5.474 4.470 -0.000 0.000 0.314 209 S C 0.088 174.575 174.600 -0.189 0.000 1.177 209 S CA -0.261 57.788 58.200 -0.253 0.000 0.859 209 S CB 1.203 64.297 63.200 -0.176 0.000 1.265 209 S HN 2.431 nan 8.310 nan 0.000 0.584 210 G N -0.361 108.370 108.800 -0.115 0.000 2.606 210 G HA2 0.691 4.651 3.960 -0.000 0.000 0.300 210 G HA3 0.691 4.651 3.960 -0.000 0.000 0.300 210 G C -0.844 174.010 174.900 -0.077 0.000 1.360 210 G CA -0.033 45.022 45.100 -0.075 0.000 0.783 210 G HN 1.539 nan 8.290 nan 0.000 0.484 211 S N -1.632 114.024 115.700 -0.074 0.000 3.132 211 S HA 0.568 5.037 4.470 -0.000 0.000 0.322 211 S C 1.121 175.705 174.600 -0.026 0.000 1.124 211 S CA -0.078 58.088 58.200 -0.056 0.000 0.906 211 S CB 0.953 64.104 63.200 -0.082 0.000 1.349 211 S HN 0.952 nan 8.310 nan 0.000 0.686 212 L N 0.380 121.607 121.223 0.006 0.000 2.049 212 L HA 0.283 4.623 4.340 -0.000 0.000 0.203 212 L C 2.108 179.074 176.870 0.160 0.000 1.074 212 L CA 1.868 56.743 54.840 0.057 0.000 0.749 212 L CB -0.927 41.161 42.059 0.048 0.000 0.907 212 L HN 0.905 nan 8.230 nan 0.000 0.439 213 G N -1.210 107.668 108.800 0.130 0.000 2.662 213 G HA2 0.095 4.055 3.960 -0.000 0.000 0.212 213 G HA3 0.095 4.055 3.960 -0.000 0.000 0.212 213 G C 0.708 175.768 174.900 0.266 0.000 1.141 213 G CA 0.401 45.624 45.100 0.206 0.000 0.797 213 G HN 0.461 nan 8.290 nan 0.000 0.531 214 G N 0.408 109.259 108.800 0.085 0.000 2.329 214 G HA2 0.618 4.578 3.960 -0.000 0.000 0.309 214 G HA3 0.618 4.578 3.960 -0.000 0.000 0.309 214 G C -0.556 174.350 174.900 0.010 0.000 1.110 214 G CA -0.616 44.495 45.100 0.018 0.000 0.923 214 G HN 0.252 nan 8.290 nan 0.000 0.430 215 R N 1.412 121.938 120.500 0.044 0.000 2.604 215 R HA 0.483 4.823 4.340 -0.000 0.000 0.270 215 R C -0.635 175.658 176.300 -0.011 0.000 1.052 215 R CA -0.814 55.248 56.100 -0.063 0.000 0.902 215 R CB 2.388 32.457 30.300 -0.386 0.000 1.233 215 R HN 0.802 nan 8.270 nan 0.000 0.455 216 Q N 1.621 121.413 119.800 -0.013 0.000 2.814 216 Q HA 0.534 4.873 4.340 -0.000 0.000 0.322 216 Q C -1.126 174.770 176.000 -0.173 0.000 0.888 216 Q CA -1.002 54.737 55.803 -0.108 0.000 0.768 216 Q CB 1.480 30.108 28.738 -0.184 0.000 1.443 216 Q HN 0.458 nan 8.270 nan 0.000 0.497 217 I N 1.961 122.399 120.570 -0.220 0.000 2.312 217 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 217 I C -1.089 174.877 176.117 -0.251 0.000 1.008 217 I CA -0.675 60.539 61.300 -0.143 0.000 1.226 217 I CB 0.621 38.582 38.000 -0.064 0.000 1.371 217 I HN 0.507 nan 8.210 nan 0.000 0.468 218 H N 6.723 125.779 119.070 -0.023 0.000 2.504 218 H HA 0.627 5.183 4.556 -0.000 0.000 0.322 218 H C -0.745 174.548 175.328 -0.057 0.000 1.055 218 H CA -0.443 55.587 56.048 -0.030 0.000 1.231 218 H CB 1.090 30.809 29.762 -0.072 0.000 1.417 218 H HN 0.396 nan 8.280 nan 0.000 0.472 219 L N 3.819 125.081 121.223 0.064 0.000 2.386 219 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 219 L C -0.722 176.137 176.870 -0.018 0.000 0.993 219 L CA -0.880 53.962 54.840 0.004 0.000 0.819 219 L CB 2.015 44.089 42.059 0.026 0.000 1.294 219 L HN 0.491 nan 8.230 nan 0.000 0.414 220 I N 2.440 122.924 120.570 -0.142 0.000 2.354 220 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 220 I C 0.751 176.860 176.117 -0.013 0.000 0.989 220 I CA -0.141 61.031 61.300 -0.213 0.000 1.188 220 I CB 1.756 39.425 38.000 -0.550 0.000 1.342 220 I HN 0.725 nan 8.210 nan 0.000 0.457 221 R N 3.099 123.681 120.500 0.136 0.000 2.142 221 R HA 0.163 4.503 4.340 -0.000 0.000 0.204 221 R C 0.233 176.779 176.300 0.409 0.000 1.059 221 R CA 0.356 56.598 56.100 0.237 0.000 1.055 221 R CB 0.329 30.713 30.300 0.140 0.000 0.976 221 R HN 0.745 nan 8.270 nan 0.000 0.483 222 S N -1.112 114.841 115.700 0.422 0.000 2.547 222 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 222 S C -2.140 172.849 174.600 0.649 0.000 1.150 222 S CA -0.969 57.505 58.200 0.456 0.000 0.850 222 S CB 2.083 65.443 63.200 0.266 0.000 1.118 222 S HN 0.282 nan 8.310 nan 0.000 0.461 223 W N 2.556 124.138 121.300 0.469 0.000 3.615 223 W HA 0.660 5.320 4.660 -0.000 0.000 0.319 223 W C -1.582 175.249 176.519 0.520 0.000 1.172 223 W CA -0.320 57.377 57.345 0.586 0.000 1.240 223 W CB 1.496 31.439 29.460 0.804 0.000 1.313 223 W HN 1.246 nan 8.180 nan 0.000 0.487 224 S N 5.081 121.004 115.700 0.372 0.000 2.521 224 S HA 0.849 5.319 4.470 -0.000 0.000 0.295 224 S C -1.518 172.889 174.600 -0.320 0.000 1.098 224 S CA -0.562 57.583 58.200 -0.091 0.000 0.999 224 S CB 2.309 65.489 63.200 -0.033 0.000 1.034 224 S HN 0.539 nan 8.310 nan 0.000 0.483 225 F N 1.213 120.481 119.950 -1.136 0.000 2.588 225 F HA 0.779 5.306 4.527 -0.000 0.000 0.314 225 F C -0.955 174.342 175.800 -0.838 0.000 1.069 225 F CA -0.078 57.236 58.000 -1.144 0.000 0.931 225 F CB 2.435 40.164 39.000 -2.118 0.000 1.260 225 F HN 0.738 nan 8.300 nan 0.000 0.465 226 T N 2.695 116.446 114.554 -1.339 0.000 3.705 226 T HA 0.425 4.774 4.350 -0.000 0.000 0.342 226 T C -1.521 172.704 174.700 -0.791 0.000 1.043 226 T CA -0.876 60.756 62.100 -0.780 0.000 1.071 226 T CB 1.100 69.722 68.868 -0.410 0.000 1.124 226 T HN 0.692 nan 8.240 nan 0.000 0.467 227 S N 1.713 117.159 115.700 -0.423 0.000 2.542 227 S HA 0.911 5.381 4.470 -0.000 0.000 0.293 227 S C -0.763 173.857 174.600 0.034 0.000 1.089 227 S CA -0.839 57.305 58.200 -0.093 0.000 0.961 227 S CB 2.154 65.465 63.200 0.186 0.000 1.062 227 S HN 0.518 nan 8.310 nan 0.000 0.483 228 T N 2.467 117.073 114.554 0.086 0.000 3.011 228 T HA 0.498 4.848 4.350 -0.000 0.000 0.303 228 T C -1.397 173.371 174.700 0.113 0.000 0.997 228 T CA -0.436 61.710 62.100 0.077 0.000 1.007 228 T CB 1.164 70.052 68.868 0.032 0.000 1.017 228 T HN 0.664 nan 8.240 nan 0.000 0.443 229 L N 4.393 125.685 121.223 0.115 0.000 2.322 229 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 229 L C -0.960 175.964 176.870 0.090 0.000 1.014 229 L CA -0.724 54.191 54.840 0.125 0.000 0.815 229 L CB 0.670 42.815 42.059 0.143 0.000 1.247 229 L HN 0.505 nan 8.230 nan 0.000 0.421 230 I N 3.385 124.006 120.570 0.084 0.000 2.575 230 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 230 I C 0.801 176.958 176.117 0.066 0.000 1.085 230 I CA 0.447 61.784 61.300 0.063 0.000 1.403 230 I CB 1.315 39.347 38.000 0.054 0.000 1.409 230 I HN 0.753 nan 8.210 nan 0.000 0.557 231 T N 1.243 115.829 114.554 0.052 0.000 3.444 231 T HA 0.608 4.958 4.350 -0.000 0.000 0.265 231 T C -0.052 174.672 174.700 0.040 0.000 1.537 231 T CA -0.527 61.602 62.100 0.049 0.000 1.530 231 T CB -0.020 68.874 68.868 0.043 0.000 0.958 231 T HN 0.775 nan 8.240 nan 0.000 0.684 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.121 62.100 0.035 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658