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 1qf3_1_B DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.034 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 E N 1.042 121.270 120.200 0.047 0.000 2.114 2 E HA 0.577 4.928 4.350 0.000 0.000 0.266 2 E C -0.968 175.667 176.600 0.059 0.000 0.896 2 E CA -0.143 56.289 56.400 0.053 0.000 0.750 2 E CB 1.071 30.809 29.700 0.064 0.000 1.121 2 E HN 0.564 nan 8.360 nan 0.000 0.413 3 T N 2.954 117.536 114.554 0.047 0.000 2.829 3 T HA 0.403 4.753 4.350 0.000 0.000 0.280 3 T C -0.842 173.892 174.700 0.056 0.000 0.999 3 T CA -0.509 61.614 62.100 0.039 0.000 0.983 3 T CB 1.458 70.329 68.868 0.006 0.000 0.968 3 T HN 0.179 nan 8.240 nan 0.000 0.446 4 V N 3.604 123.565 119.914 0.077 0.000 2.487 4 V HA 0.788 4.908 4.120 0.000 0.000 0.298 4 V C -0.320 175.817 176.094 0.073 0.000 1.028 4 V CA -0.741 61.640 62.300 0.135 0.000 0.860 4 V CB 1.612 33.591 31.823 0.259 0.000 0.991 4 V HN 1.063 nan 8.190 nan 0.000 0.427 5 S N 4.709 120.428 115.700 0.031 0.000 2.536 5 S HA 0.930 5.400 4.470 0.000 0.000 0.271 5 S C -1.084 173.452 174.600 -0.107 0.000 1.134 5 S CA -0.729 57.390 58.200 -0.134 0.000 0.897 5 S CB 2.115 65.215 63.200 -0.167 0.000 1.094 5 S HN 0.980 nan 8.310 nan 0.000 0.473 6 F N -0.489 119.270 119.950 -0.320 0.000 2.686 6 F HA 0.874 5.401 4.527 0.000 0.000 0.311 6 F C -1.188 174.285 175.800 -0.544 0.000 1.128 6 F CA -0.967 56.734 58.000 -0.498 0.000 0.946 6 F CB 1.332 39.895 39.000 -0.729 0.000 1.336 6 F HN 0.692 nan 8.300 nan 0.000 0.457 7 N N 0.737 119.185 118.700 -0.420 0.000 2.397 7 N HA 0.568 5.308 4.740 0.000 0.000 0.291 7 N C -2.372 172.860 175.510 -0.462 0.000 1.065 7 N CA -0.512 52.329 53.050 -0.348 0.000 0.884 7 N CB 1.406 39.764 38.487 -0.215 0.000 1.551 7 N HN 0.599 nan 8.380 nan 0.000 0.487 8 F N 2.502 122.456 119.950 0.006 0.000 2.445 8 F HA 0.469 4.996 4.527 -0.000 0.000 0.348 8 F C 1.222 176.906 175.800 -0.194 0.000 1.125 8 F CA -0.828 57.069 58.000 -0.171 0.000 0.983 8 F CB 1.534 40.322 39.000 -0.353 0.000 1.198 8 F HN 0.466 nan 8.300 nan 0.000 0.436 9 N N 0.821 119.518 118.700 -0.005 0.000 2.409 9 N HA 0.008 4.748 4.740 0.000 0.000 0.174 9 N C -0.080 175.417 175.510 -0.020 0.000 1.037 9 N CA 0.488 53.544 53.050 0.010 0.000 0.898 9 N CB 0.444 38.940 38.487 0.016 0.000 1.010 9 N HN 0.529 nan 8.380 nan 0.000 0.445 10 S N -0.575 115.059 115.700 -0.111 0.000 2.537 10 S HA 0.617 5.087 4.470 0.000 0.000 0.270 10 S C -1.101 173.389 174.600 -0.183 0.000 1.142 10 S CA -0.922 57.245 58.200 -0.055 0.000 0.870 10 S CB 1.102 64.339 63.200 0.063 0.000 1.112 10 S HN -0.043 nan 8.310 nan 0.000 0.466 11 F N 1.561 121.618 119.950 0.178 0.000 2.483 11 F HA 0.816 5.342 4.527 -0.000 0.000 0.329 11 F C 0.844 176.732 175.800 0.147 0.000 1.064 11 F CA -0.349 57.737 58.000 0.143 0.000 0.986 11 F CB 2.209 41.277 39.000 0.113 0.000 1.218 11 F HN 0.865 nan 8.300 nan 0.000 0.484 12 S N -0.378 115.527 115.700 0.341 0.000 2.540 12 S HA 0.461 4.931 4.470 0.000 0.000 0.275 12 S C -1.344 173.398 174.600 0.237 0.000 1.123 12 S CA -1.204 57.133 58.200 0.228 0.000 0.907 12 S CB 1.469 64.765 63.200 0.161 0.000 1.081 12 S HN 0.639 nan 8.310 nan 0.000 0.476 13 E N 0.839 121.099 120.200 0.100 0.000 2.316 13 E HA 0.518 4.868 4.350 0.000 0.000 0.275 13 E C 0.929 177.565 176.600 0.060 0.000 1.029 13 E CA -0.487 55.907 56.400 -0.011 0.000 0.871 13 E CB 0.394 29.967 29.700 -0.212 0.000 1.022 13 E HN 1.428 nan 8.360 nan 0.000 0.418 14 G N 3.436 112.308 108.800 0.119 0.000 2.211 14 G HA2 -0.275 3.685 3.960 0.000 0.000 0.201 14 G HA3 -0.275 3.685 3.960 0.000 0.000 0.201 14 G C 0.016 174.985 174.900 0.116 0.000 0.997 14 G CA -0.101 45.055 45.100 0.093 0.000 0.652 14 G HN 0.683 nan 8.290 nan 0.000 0.500 15 N N 1.959 120.760 118.700 0.168 0.000 2.405 15 N HA 0.307 5.047 4.740 0.000 0.000 0.260 15 N C -0.466 175.103 175.510 0.099 0.000 1.152 15 N CA -1.042 52.093 53.050 0.142 0.000 0.948 15 N CB 1.295 39.893 38.487 0.185 0.000 1.111 15 N HN 0.075 nan 8.380 nan 0.000 0.485 16 P HA -0.129 nan 4.420 nan 0.000 0.226 16 P C 0.597 177.861 177.300 -0.061 0.000 1.146 16 P CA 0.738 63.839 63.100 0.001 0.000 0.773 16 P CB 0.179 31.876 31.700 -0.004 0.000 0.772 17 A N -0.763 122.037 122.820 -0.032 0.000 2.169 17 A HA 0.140 4.460 4.320 0.000 0.000 0.212 17 A C 1.273 178.733 177.584 -0.206 0.000 1.153 17 A CA 0.299 52.270 52.037 -0.110 0.000 0.756 17 A CB -0.497 18.581 19.000 0.130 0.000 0.813 17 A HN 0.184 nan 8.150 nan 0.000 0.471 18 I N -0.029 120.431 120.570 -0.184 0.000 2.530 18 I HA 0.239 4.409 4.170 0.000 0.000 0.297 18 I C -0.648 175.214 176.117 -0.426 0.000 1.011 18 I CA -0.527 60.552 61.300 -0.368 0.000 1.107 18 I CB 1.975 39.666 38.000 -0.515 0.000 1.285 18 I HN 0.121 nan 8.210 nan 0.000 0.436 19 N N 5.084 123.496 118.700 -0.479 0.000 2.417 19 N HA 0.494 5.234 4.740 0.000 0.000 0.274 19 N C -1.518 173.732 175.510 -0.433 0.000 0.987 19 N CA -0.526 52.328 53.050 -0.326 0.000 0.912 19 N CB 1.481 39.839 38.487 -0.214 0.000 1.177 19 N HN 0.266 nan 8.380 nan 0.000 0.490 20 F N 1.421 121.328 119.950 -0.070 0.000 2.443 20 F HA 0.372 4.899 4.527 -0.000 0.000 0.335 20 F C 0.387 176.151 175.800 -0.059 0.000 1.104 20 F CA -0.575 57.384 58.000 -0.068 0.000 1.013 20 F CB 1.478 40.443 39.000 -0.059 0.000 1.136 20 F HN 0.157 nan 8.300 nan 0.000 0.470 21 Q N 1.921 121.780 119.800 0.100 0.000 2.304 21 Q HA 0.608 4.948 4.340 0.000 0.000 0.270 21 Q C 0.149 176.163 176.000 0.022 0.000 1.035 21 Q CA -0.664 55.162 55.803 0.037 0.000 0.781 21 Q CB 2.574 31.309 28.738 -0.004 0.000 1.261 21 Q HN 0.967 nan 8.270 nan 0.000 0.444 22 G N 2.268 111.071 108.800 0.006 0.000 2.499 22 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 22 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 22 G C -0.404 174.489 174.900 -0.012 0.000 1.251 22 G CA -0.275 44.816 45.100 -0.015 0.000 0.917 22 G HN 0.691 nan 8.290 nan 0.000 0.580 23 D N 0.850 121.236 120.400 -0.024 0.000 2.346 23 D HA 0.214 4.855 4.640 0.000 0.000 0.248 23 D C 1.343 177.633 176.300 -0.017 0.000 1.173 23 D CA 0.499 54.483 54.000 -0.027 0.000 0.878 23 D CB -0.135 40.644 40.800 -0.035 0.000 0.919 23 D HN 0.446 nan 8.370 nan 0.000 0.513 24 V N 0.493 120.413 119.914 0.009 0.000 2.763 24 V HA 0.135 4.255 4.120 0.000 0.000 0.306 24 V C 0.887 176.960 176.094 -0.035 0.000 1.059 24 V CA 0.370 62.694 62.300 0.040 0.000 1.138 24 V CB 1.318 33.256 31.823 0.191 0.000 0.940 24 V HN 0.020 nan 8.190 nan 0.000 0.489 25 T N 3.404 117.936 114.554 -0.036 0.000 2.956 25 T HA 0.498 4.848 4.350 0.000 0.000 0.312 25 T C -1.056 173.610 174.700 -0.057 0.000 1.151 25 T CA -0.343 61.703 62.100 -0.090 0.000 1.024 25 T CB 1.614 70.449 68.868 -0.055 0.000 1.140 25 T HN 0.376 nan 8.240 nan 0.000 0.473 26 V N 6.366 126.223 119.914 -0.095 0.000 2.333 26 V HA 0.428 4.548 4.120 0.000 0.000 0.274 26 V C 0.511 176.615 176.094 0.015 0.000 1.028 26 V CA -0.686 61.610 62.300 -0.005 0.000 0.851 26 V CB 0.721 32.542 31.823 -0.004 0.000 1.000 26 V HN 0.744 nan 8.190 nan 0.000 0.456 27 L N 3.588 124.840 121.223 0.048 0.000 2.474 27 L HA 0.173 4.514 4.340 0.000 0.000 0.259 27 L C 1.898 178.803 176.870 0.057 0.000 1.232 27 L CA 0.045 54.912 54.840 0.046 0.000 0.821 27 L CB 0.572 42.664 42.059 0.055 0.000 1.108 27 L HN 0.793 nan 8.230 nan 0.000 0.495 28 S N -0.084 115.643 115.700 0.045 0.000 2.442 28 S HA -0.154 4.316 4.470 0.000 0.000 0.236 28 S C 1.182 175.818 174.600 0.061 0.000 1.007 28 S CA 1.039 59.267 58.200 0.046 0.000 0.965 28 S CB -0.605 62.614 63.200 0.033 0.000 0.773 28 S HN 0.857 nan 8.310 nan 0.000 0.504 29 N N 1.324 120.066 118.700 0.070 0.000 2.383 29 N HA 0.235 4.975 4.740 0.000 0.000 0.192 29 N C 1.207 176.784 175.510 0.112 0.000 1.141 29 N CA 0.666 53.764 53.050 0.080 0.000 0.851 29 N CB -0.466 38.065 38.487 0.074 0.000 0.976 29 N HN 0.570 nan 8.380 nan 0.000 0.465 30 G N -0.546 108.335 108.800 0.135 0.000 2.195 30 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 30 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 30 G C -0.286 174.797 174.900 0.305 0.000 0.984 30 G CA -0.011 45.208 45.100 0.198 0.000 0.633 30 G HN 0.556 nan 8.290 nan 0.000 0.525 31 N N -0.163 118.678 118.700 0.235 0.000 2.467 31 N HA 0.572 5.312 4.740 0.000 0.000 0.262 31 N C -0.142 175.471 175.510 0.171 0.000 1.234 31 N CA -0.233 52.964 53.050 0.245 0.000 0.952 31 N CB 0.959 39.542 38.487 0.159 0.000 1.158 31 N HN 0.218 nan 8.380 nan 0.000 0.463 32 I N 1.182 121.798 120.570 0.077 0.000 2.354 32 I HA 0.119 4.289 4.170 0.000 0.000 0.292 32 I C -0.206 175.918 176.117 0.011 0.000 0.989 32 I CA -0.402 60.891 61.300 -0.012 0.000 1.188 32 I CB 1.624 39.487 38.000 -0.227 0.000 1.342 32 I HN 0.430 nan 8.210 nan 0.000 0.457 33 Q N 6.001 125.817 119.800 0.026 0.000 2.347 33 Q HA 0.371 4.711 4.340 0.000 0.000 0.262 33 Q C 0.056 176.074 176.000 0.030 0.000 0.980 33 Q CA -0.506 55.318 55.803 0.035 0.000 0.867 33 Q CB 1.580 30.335 28.738 0.029 0.000 1.242 33 Q HN 0.742 nan 8.270 nan 0.000 0.453 34 L N 2.114 123.362 121.223 0.041 0.000 2.109 34 L HA 0.020 4.360 4.340 0.000 0.000 0.207 34 L C 1.176 178.043 176.870 -0.005 0.000 1.086 34 L CA 0.977 55.822 54.840 0.009 0.000 0.760 34 L CB -0.145 41.895 42.059 -0.032 0.000 0.910 34 L HN 0.675 nan 8.230 nan 0.000 0.437 35 T N -3.746 110.828 114.554 0.032 0.000 2.940 35 T HA 0.290 4.640 4.350 0.000 0.000 0.288 35 T C -0.313 174.390 174.700 0.005 0.000 1.045 35 T CA -0.804 61.301 62.100 0.008 0.000 1.018 35 T CB 2.135 71.017 68.868 0.023 0.000 1.151 35 T HN -0.115 nan 8.240 nan 0.000 0.529 36 N N 1.138 119.824 118.700 -0.024 0.000 2.437 36 N HA 0.189 4.929 4.740 0.000 0.000 0.259 36 N C 0.491 175.965 175.510 -0.060 0.000 0.983 36 N CA -0.737 52.292 53.050 -0.035 0.000 0.937 36 N CB 0.947 39.410 38.487 -0.039 0.000 1.122 36 N HN 0.447 nan 8.380 nan 0.000 0.499 37 L N 2.982 124.166 121.223 -0.065 0.000 2.450 37 L HA 0.013 4.353 4.340 0.000 0.000 0.224 37 L C 1.225 178.005 176.870 -0.150 0.000 1.149 37 L CA 0.960 55.727 54.840 -0.121 0.000 0.816 37 L CB -0.649 41.361 42.059 -0.081 0.000 0.932 37 L HN 0.572 nan 8.230 nan 0.000 0.449 38 N N -0.718 117.930 118.700 -0.086 0.000 2.214 38 N HA 0.091 4.831 4.740 0.000 0.000 0.214 38 N C 0.095 175.573 175.510 -0.053 0.000 1.132 38 N CA 0.104 53.119 53.050 -0.058 0.000 0.856 38 N CB 0.957 39.431 38.487 -0.021 0.000 1.020 38 N HN 0.323 nan 8.380 nan 0.000 0.509 39 K N 0.713 121.069 120.400 -0.073 0.000 2.259 39 K HA 0.439 4.759 4.320 0.000 0.000 0.252 39 K C -0.427 176.133 176.600 -0.067 0.000 0.936 39 K CA -0.654 55.599 56.287 -0.056 0.000 0.810 39 K CB 2.910 35.381 32.500 -0.049 0.000 1.143 39 K HN -0.271 nan 8.250 nan 0.000 0.427 40 V N 2.736 122.624 119.914 -0.044 0.000 2.583 40 V HA 0.015 4.135 4.120 0.000 0.000 0.287 40 V C 0.450 176.518 176.094 -0.044 0.000 1.051 40 V CA -0.197 62.080 62.300 -0.039 0.000 1.010 40 V CB 0.440 32.253 31.823 -0.017 0.000 0.988 40 V HN 0.920 nan 8.190 nan 0.000 0.478 41 N N 1.727 120.398 118.700 -0.049 0.000 2.716 41 N HA -0.181 4.559 4.740 0.000 0.000 0.250 41 N C 0.292 175.766 175.510 -0.060 0.000 1.033 41 N CA 0.510 53.529 53.050 -0.051 0.000 0.727 41 N CB -0.386 38.077 38.487 -0.040 0.000 0.950 41 N HN 0.705 nan 8.380 nan 0.000 0.541 42 S N 0.062 115.722 115.700 -0.067 0.000 2.568 42 S HA 0.414 4.884 4.470 0.000 0.000 0.282 42 S C 0.033 174.582 174.600 -0.084 0.000 1.338 42 S CA -0.210 57.949 58.200 -0.068 0.000 1.045 42 S CB 0.853 64.013 63.200 -0.066 0.000 0.873 42 S HN 0.186 nan 8.310 nan 0.000 0.516 43 V N 3.095 122.959 119.914 -0.083 0.000 2.777 43 V HA 0.729 4.849 4.120 0.000 0.000 0.306 43 V C 0.311 176.354 176.094 -0.085 0.000 1.112 43 V CA -0.368 61.869 62.300 -0.105 0.000 0.917 43 V CB 1.893 33.649 31.823 -0.112 0.000 1.018 43 V HN 1.050 nan 8.190 nan 0.000 0.426 44 G N 3.982 112.726 108.800 -0.093 0.000 2.638 44 G HA2 0.820 4.781 3.960 0.000 0.000 0.302 44 G HA3 0.820 4.781 3.960 0.000 0.000 0.302 44 G C -1.312 173.557 174.900 -0.052 0.000 1.365 44 G CA -0.777 44.291 45.100 -0.053 0.000 0.987 44 G HN 0.570 nan 8.290 nan 0.000 0.495 45 R N 0.353 120.842 120.500 -0.018 0.000 2.651 45 R HA 0.682 5.022 4.340 0.000 0.000 0.278 45 R C -1.866 174.416 176.300 -0.030 0.000 1.010 45 R CA -0.893 55.207 56.100 -0.000 0.000 0.896 45 R CB 2.891 33.202 30.300 0.018 0.000 1.211 45 R HN 0.424 nan 8.270 nan 0.000 0.456 46 V N 4.675 124.527 119.914 -0.102 0.000 2.588 46 V HA 0.605 4.725 4.120 0.000 0.000 0.304 46 V C -1.214 174.673 176.094 -0.344 0.000 1.042 46 V CA -0.641 61.500 62.300 -0.266 0.000 0.877 46 V CB 1.841 33.478 31.823 -0.311 0.000 0.996 46 V HN 0.568 nan 8.190 nan 0.000 0.425 47 L N 5.284 126.309 121.223 -0.330 0.000 2.333 47 L HA 0.545 4.885 4.340 0.000 0.000 0.263 47 L C -1.276 175.491 176.870 -0.172 0.000 1.014 47 L CA -1.027 53.647 54.840 -0.276 0.000 0.820 47 L CB 2.103 44.021 42.059 -0.235 0.000 1.352 47 L HN 0.665 nan 8.230 nan 0.000 0.421 48 Y N 1.075 121.265 120.300 -0.184 0.000 2.436 48 Y HA 0.291 4.842 4.550 0.000 0.000 0.343 48 Y C 1.021 176.783 175.900 -0.230 0.000 1.008 48 Y CA -0.281 57.664 58.100 -0.259 0.000 1.241 48 Y CB 1.460 39.685 38.460 -0.392 0.000 1.153 48 Y HN 0.715 nan 8.280 nan 0.000 0.521 49 A N 6.577 129.009 122.820 -0.647 0.000 1.927 49 A HA -0.230 4.090 4.320 0.000 0.000 0.220 49 A C 1.370 178.656 177.584 -0.497 0.000 1.185 49 A CA 1.503 53.234 52.037 -0.509 0.000 0.639 49 A CB -0.562 18.182 19.000 -0.427 0.000 0.820 49 A HN 0.799 nan 8.150 nan 0.000 0.451 50 M N 1.512 120.642 119.600 -0.784 0.000 2.162 50 M HA 0.239 4.719 4.480 0.000 0.000 0.356 50 M C -2.436 173.775 176.300 -0.147 0.000 1.303 50 M CA -2.252 52.810 55.300 -0.397 0.000 1.116 50 M CB 1.161 33.565 32.600 -0.326 0.000 1.632 50 M HN 0.045 nan 8.290 nan 0.000 0.469 51 P HA 0.161 nan 4.420 nan 0.000 0.276 51 P C -1.196 176.140 177.300 0.061 0.000 1.235 51 P CA -0.299 62.789 63.100 -0.020 0.000 0.772 51 P CB 0.810 32.476 31.700 -0.056 0.000 0.871 52 V N 4.752 124.743 119.914 0.129 0.000 2.472 52 V HA 0.328 4.448 4.120 0.000 0.000 0.290 52 V C 1.088 177.263 176.094 0.135 0.000 1.037 52 V CA -0.681 61.742 62.300 0.206 0.000 0.908 52 V CB 1.324 33.389 31.823 0.403 0.000 0.985 52 V HN 0.529 nan 8.190 nan 0.000 0.454 53 R N 4.426 124.994 120.500 0.114 0.000 2.296 53 R HA 0.299 4.639 4.340 0.000 0.000 0.327 53 R C 0.955 177.330 176.300 0.125 0.000 1.137 53 R CA -0.254 55.875 56.100 0.049 0.000 1.020 53 R CB 0.325 30.637 30.300 0.019 0.000 1.110 53 R HN 0.890 nan 8.270 nan 0.000 0.499 54 I N 2.316 122.975 120.570 0.148 0.000 3.059 54 I HA 0.215 4.385 4.170 0.000 0.000 0.270 54 I C 0.121 176.477 176.117 0.398 0.000 1.238 54 I CA -0.176 61.300 61.300 0.293 0.000 1.478 54 I CB -0.067 38.135 38.000 0.336 0.000 1.097 54 I HN 0.388 nan 8.210 nan 0.000 0.455 55 W N 0.236 121.601 121.300 0.108 0.000 3.146 55 W HA 0.640 5.300 4.660 0.000 0.000 0.319 55 W C -1.818 174.744 176.519 0.073 0.000 1.258 55 W CA -1.180 56.222 57.345 0.096 0.000 1.189 55 W CB 0.792 30.309 29.460 0.094 0.000 1.412 55 W HN -0.228 nan 8.180 nan 0.000 0.567 56 S N 0.936 116.879 115.700 0.405 0.000 2.519 56 S HA 0.353 4.823 4.470 0.000 0.000 0.309 56 S C 0.895 175.713 174.600 0.364 0.000 1.100 56 S CA 0.151 58.466 58.200 0.192 0.000 1.059 56 S CB 1.550 64.832 63.200 0.136 0.000 1.008 56 S HN 0.543 nan 8.310 nan 0.000 0.478 57 S N 4.277 120.096 115.700 0.199 0.000 2.453 57 S HA 0.029 4.499 4.470 0.000 0.000 0.231 57 S C 1.867 176.578 174.600 0.186 0.000 1.005 57 S CA 0.585 58.974 58.200 0.315 0.000 0.949 57 S CB -0.438 62.863 63.200 0.167 0.000 0.774 57 S HN 0.827 nan 8.310 nan 0.000 0.510 58 A N 2.590 125.482 122.820 0.120 0.000 1.840 58 A HA -0.014 4.306 4.320 0.000 0.000 0.214 58 A C 2.573 180.213 177.584 0.094 0.000 1.198 58 A CA 2.072 54.160 52.037 0.086 0.000 0.608 58 A CB -1.477 17.557 19.000 0.057 0.000 0.839 58 A HN 0.700 nan 8.150 nan 0.000 0.443 59 T N -4.816 109.803 114.554 0.108 0.000 2.939 59 T HA 0.403 4.754 4.350 0.000 0.000 0.254 59 T C 1.551 176.318 174.700 0.112 0.000 1.041 59 T CA 1.381 63.539 62.100 0.098 0.000 1.142 59 T CB -0.061 68.863 68.868 0.094 0.000 0.874 59 T HN 1.745 nan 8.240 nan 0.000 0.452 60 G N 1.451 110.351 108.800 0.167 0.000 2.179 60 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 60 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 60 G C -0.181 174.804 174.900 0.141 0.000 0.990 60 G CA -0.220 44.972 45.100 0.153 0.000 0.646 60 G HN 0.684 nan 8.290 nan 0.000 0.517 61 N N -0.349 118.452 118.700 0.169 0.000 2.525 61 N HA 0.490 5.230 4.740 0.000 0.000 0.271 61 N C -0.157 175.494 175.510 0.234 0.000 1.194 61 N CA -0.085 53.060 53.050 0.159 0.000 0.964 61 N CB 1.728 40.298 38.487 0.138 0.000 1.126 61 N HN 0.095 nan 8.380 nan 0.000 0.452 62 V N 0.934 120.972 119.914 0.207 0.000 2.628 62 V HA 0.618 4.738 4.120 0.000 0.000 0.306 62 V C 0.191 176.453 176.094 0.280 0.000 1.045 62 V CA -0.878 61.592 62.300 0.283 0.000 0.905 62 V CB 1.528 33.500 31.823 0.249 0.000 0.997 62 V HN 0.787 nan 8.190 nan 0.000 0.436 63 A N 2.973 125.996 122.820 0.338 0.000 2.287 63 A HA 0.771 5.092 4.320 0.000 0.000 0.273 63 A C 0.245 178.059 177.584 0.384 0.000 1.091 63 A CA -0.240 51.985 52.037 0.313 0.000 0.817 63 A CB 0.620 19.810 19.000 0.317 0.000 1.069 63 A HN 0.761 nan 8.150 nan 0.000 0.492 64 S N -0.594 115.270 115.700 0.274 0.000 2.578 64 S HA 0.806 5.276 4.470 0.000 0.000 0.301 64 S C -0.912 173.824 174.600 0.227 0.000 1.091 64 S CA -0.287 58.041 58.200 0.213 0.000 1.032 64 S CB 0.999 64.229 63.200 0.050 0.000 1.064 64 S HN 0.843 nan 8.310 nan 0.000 0.508 65 F N 0.595 120.604 119.950 0.099 0.000 2.631 65 F HA 0.862 5.388 4.527 -0.000 0.000 0.308 65 F C -1.702 174.032 175.800 -0.110 0.000 1.097 65 F CA -1.424 56.501 58.000 -0.126 0.000 0.952 65 F CB 0.962 39.814 39.000 -0.247 0.000 1.307 65 F HN 0.398 nan 8.300 nan 0.000 0.450 66 L N 2.165 123.370 121.223 -0.031 0.000 2.406 66 L HA 0.813 5.154 4.340 0.000 0.000 0.272 66 L C -1.028 175.809 176.870 -0.054 0.000 0.980 66 L CA 0.099 54.917 54.840 -0.036 0.000 0.831 66 L CB 1.853 43.854 42.059 -0.097 0.000 1.253 66 L HN 1.026 nan 8.230 nan 0.000 0.406 67 T N 2.782 117.411 114.554 0.125 0.000 2.916 67 T HA 0.855 5.205 4.350 0.000 0.000 0.305 67 T C -1.390 173.424 174.700 0.190 0.000 1.119 67 T CA -0.060 62.163 62.100 0.206 0.000 1.008 67 T CB 1.194 70.372 68.868 0.515 0.000 1.129 67 T HN 0.866 nan 8.240 nan 0.000 0.480 68 S N 2.967 118.809 115.700 0.238 0.000 2.540 68 S HA 0.909 5.379 4.470 0.000 0.000 0.275 68 S C -1.167 173.617 174.600 0.306 0.000 1.123 68 S CA -0.882 57.358 58.200 0.066 0.000 0.907 68 S CB 1.248 64.434 63.200 -0.022 0.000 1.081 68 S HN 0.847 nan 8.310 nan 0.000 0.476 69 F N -1.145 118.905 119.950 0.166 0.000 2.686 69 F HA 0.899 5.427 4.527 0.001 0.000 0.311 69 F C -0.751 175.061 175.800 0.020 0.000 1.128 69 F CA -0.943 57.166 58.000 0.181 0.000 0.946 69 F CB 1.229 40.297 39.000 0.112 0.000 1.336 69 F HN 0.745 nan 8.300 nan 0.000 0.457 70 S N 1.235 117.069 115.700 0.224 0.000 2.521 70 S HA 0.890 5.361 4.470 0.000 0.000 0.295 70 S C -1.209 173.465 174.600 0.123 0.000 1.098 70 S CA -0.588 57.623 58.200 0.017 0.000 0.999 70 S CB 1.764 64.960 63.200 -0.006 0.000 1.034 70 S HN 1.143 nan 8.310 nan 0.000 0.483 71 F N -0.597 119.343 119.950 -0.016 0.000 2.675 71 F HA 0.904 5.431 4.527 0.000 0.000 0.324 71 F C -0.654 175.140 175.800 -0.010 0.000 1.106 71 F CA -1.079 56.896 58.000 -0.041 0.000 0.970 71 F CB 1.270 40.188 39.000 -0.137 0.000 1.385 71 F HN 0.772 nan 8.300 nan 0.000 0.489 72 E N 1.475 121.889 120.200 0.356 0.000 2.321 72 E HA 0.507 4.858 4.350 0.000 0.000 0.278 72 E C -1.998 174.741 176.600 0.231 0.000 0.902 72 E CA -0.864 55.668 56.400 0.220 0.000 0.758 72 E CB 2.179 31.939 29.700 0.099 0.000 1.213 72 E HN 0.827 nan 8.360 nan 0.000 0.426 73 M N 3.321 123.034 119.600 0.189 0.000 2.393 73 M HA 0.450 4.930 4.480 0.000 0.000 0.316 73 M C -0.864 175.443 176.300 0.012 0.000 1.087 73 M CA -0.694 54.643 55.300 0.062 0.000 0.937 73 M CB 2.279 34.941 32.600 0.104 0.000 1.668 73 M HN 0.301 nan 8.290 nan 0.000 0.438 74 K N 1.634 122.006 120.400 -0.046 0.000 2.501 74 K HA 0.335 4.656 4.320 0.000 0.000 0.252 74 K C -1.635 174.944 176.600 -0.034 0.000 0.934 74 K CA -0.737 55.536 56.287 -0.024 0.000 0.797 74 K CB 1.777 34.272 32.500 -0.009 0.000 1.270 74 K HN 0.525 nan 8.250 nan 0.000 0.431 75 D N 3.457 123.851 120.400 -0.009 0.000 2.399 75 D HA 0.192 4.832 4.640 0.000 0.000 0.241 75 D C 0.237 176.552 176.300 0.024 0.000 1.133 75 D CA 0.145 54.151 54.000 0.010 0.000 0.890 75 D CB 0.597 41.409 40.800 0.020 0.000 1.201 75 D HN 0.464 nan 8.370 nan 0.000 0.432 76 I N -2.465 118.138 120.570 0.055 0.000 2.797 76 I HA 0.500 4.671 4.170 0.000 0.000 0.307 76 I C 0.022 176.209 176.117 0.117 0.000 1.033 76 I CA -1.314 60.038 61.300 0.086 0.000 1.071 76 I CB 1.695 39.759 38.000 0.107 0.000 1.255 76 I HN -0.100 nan 8.210 nan 0.000 0.445 77 K N 2.388 122.847 120.400 0.099 0.000 2.401 77 K HA 0.066 4.386 4.320 0.000 0.000 0.278 77 K C -0.077 176.523 176.600 0.001 0.000 1.018 77 K CA 0.692 57.009 56.287 0.049 0.000 0.981 77 K CB 0.204 32.719 32.500 0.025 0.000 0.933 77 K HN 0.850 nan 8.250 nan 0.000 0.477 78 D N 0.290 120.645 120.400 -0.075 0.000 2.554 78 D HA -0.248 4.392 4.640 0.000 0.000 0.178 78 D C -0.501 175.623 176.300 -0.293 0.000 1.054 78 D CA 1.604 55.470 54.000 -0.224 0.000 1.052 78 D CB -0.881 39.695 40.800 -0.374 0.000 1.112 78 D HN 0.393 nan 8.370 nan 0.000 0.448 79 Y N 1.192 121.498 120.300 0.009 0.000 2.419 79 Y HA 0.424 4.974 4.550 -0.000 0.000 0.328 79 Y C 0.726 176.639 175.900 0.021 0.000 1.162 79 Y CA -0.818 57.288 58.100 0.011 0.000 1.174 79 Y CB 0.830 39.294 38.460 0.007 0.000 1.228 79 Y HN -0.308 nan 8.280 nan 0.000 0.473 80 D N 3.584 124.105 120.400 0.203 0.000 2.389 80 D HA 0.185 4.826 4.640 0.000 0.000 0.247 80 D C -2.575 173.810 176.300 0.142 0.000 1.128 80 D CA -1.554 52.537 54.000 0.152 0.000 0.884 80 D CB 0.697 41.588 40.800 0.152 0.000 1.194 80 D HN 0.147 nan 8.370 nan 0.000 0.441 81 P HA 0.325 nan 4.420 nan 0.000 0.274 81 P C -1.200 176.184 177.300 0.139 0.000 1.291 81 P CA 0.069 63.226 63.100 0.095 0.000 0.815 81 P CB 0.709 32.453 31.700 0.073 0.000 0.897 82 A N 3.167 126.061 122.820 0.124 0.000 2.610 82 A HA 0.471 4.791 4.320 0.000 0.000 0.291 82 A C -0.388 177.311 177.584 0.192 0.000 1.086 82 A CA -0.458 51.672 52.037 0.155 0.000 0.677 82 A CB 0.910 19.937 19.000 0.045 0.000 1.278 82 A HN 0.301 nan 8.150 nan 0.000 0.414 83 D N -0.540 119.974 120.400 0.190 0.000 2.417 83 D HA 0.449 5.089 4.640 0.000 0.000 0.207 83 D C 0.680 177.093 176.300 0.187 0.000 1.075 83 D CA 1.509 55.601 54.000 0.153 0.000 0.851 83 D CB 0.959 41.794 40.800 0.057 0.000 0.976 83 D HN 1.333 nan 8.370 nan 0.000 0.505 84 G N -0.089 108.859 108.800 0.246 0.000 2.347 84 G HA2 0.056 4.016 3.960 0.000 0.000 0.341 84 G HA3 0.056 4.016 3.960 0.000 0.000 0.341 84 G C -1.508 173.387 174.900 -0.008 0.000 1.287 84 G CA -1.005 44.209 45.100 0.190 0.000 0.984 84 G HN 0.025 nan 8.290 nan 0.000 0.526 85 I N 0.136 120.708 120.570 0.004 0.000 2.740 85 I HA 0.777 4.948 4.170 0.000 0.000 0.303 85 I C -0.276 175.862 176.117 0.036 0.000 1.044 85 I CA -1.094 60.148 61.300 -0.096 0.000 1.064 85 I CB 2.217 40.026 38.000 -0.319 0.000 1.249 85 I HN 0.666 nan 8.210 nan 0.000 0.433 86 I N 4.135 124.736 120.570 0.051 0.000 2.571 86 I HA 0.355 4.525 4.170 0.000 0.000 0.289 86 I C -1.690 174.627 176.117 0.333 0.000 1.115 86 I CA -0.567 60.827 61.300 0.157 0.000 1.045 86 I CB 1.949 39.956 38.000 0.011 0.000 1.238 86 I HN 0.453 nan 8.210 nan 0.000 0.424 87 F N 9.871 129.981 119.950 0.266 0.000 2.411 87 F HA 0.634 5.161 4.527 0.001 0.000 0.355 87 F C -1.175 174.802 175.800 0.294 0.000 1.117 87 F CA -0.615 57.547 58.000 0.270 0.000 1.139 87 F CB 0.665 39.822 39.000 0.260 0.000 1.120 87 F HN 0.333 nan 8.300 nan 0.000 0.493 88 F N 5.333 124.976 119.950 -0.513 0.000 2.620 88 F HA 0.843 5.370 4.527 -0.000 0.000 0.320 88 F C -1.850 173.606 175.800 -0.573 0.000 1.069 88 F CA -1.989 55.765 58.000 -0.410 0.000 0.953 88 F CB 1.112 39.977 39.000 -0.224 0.000 1.322 88 F HN 0.211 nan 8.300 nan 0.000 0.479 89 I N 1.963 122.339 120.570 -0.324 0.000 2.466 89 I HA 0.804 4.974 4.170 0.000 0.000 0.289 89 I C -0.542 175.451 176.117 -0.206 0.000 1.026 89 I CA -0.871 60.083 61.300 -0.577 0.000 1.078 89 I CB 1.605 39.252 38.000 -0.589 0.000 1.249 89 I HN 1.027 nan 8.210 nan 0.000 0.429 90 A N 6.520 129.192 122.820 -0.247 0.000 2.593 90 A HA 0.916 5.236 4.320 0.000 0.000 0.290 90 A C -2.959 174.500 177.584 -0.209 0.000 1.126 90 A CA -1.781 50.178 52.037 -0.129 0.000 0.695 90 A CB 1.530 20.593 19.000 0.106 0.000 1.290 90 A HN 0.378 nan 8.150 nan 0.000 0.414 91 P HA 0.056 nan 4.420 nan 0.000 0.269 91 P C 0.478 177.713 177.300 -0.109 0.000 1.211 91 P CA 0.311 63.323 63.100 -0.147 0.000 0.781 91 P CB 0.373 32.017 31.700 -0.094 0.000 0.877 92 E N 1.111 121.253 120.200 -0.097 0.000 2.331 92 E HA -0.236 4.114 4.350 0.000 0.000 0.199 92 E C 0.315 176.874 176.600 -0.068 0.000 1.008 92 E CA 1.478 57.824 56.400 -0.089 0.000 0.843 92 E CB -0.710 28.939 29.700 -0.084 0.000 0.761 92 E HN 0.515 nan 8.360 nan 0.000 0.507 93 D N 0.568 120.939 120.400 -0.048 0.000 2.325 93 D HA -0.032 4.608 4.640 0.000 0.000 0.225 93 D C 0.209 176.493 176.300 -0.026 0.000 1.096 93 D CA -0.098 53.883 54.000 -0.033 0.000 0.844 93 D CB 0.227 41.016 40.800 -0.018 0.000 0.925 93 D HN -0.076 nan 8.370 nan 0.000 0.513 94 T N 0.698 115.235 114.554 -0.028 0.000 2.871 94 T HA 0.039 4.390 4.350 0.000 0.000 0.296 94 T C -0.432 174.255 174.700 -0.021 0.000 0.998 94 T CA 0.113 62.205 62.100 -0.013 0.000 1.162 94 T CB 0.294 69.175 68.868 0.022 0.000 0.947 94 T HN 0.087 nan 8.240 nan 0.000 0.536 95 Q N 3.383 123.163 119.800 -0.034 0.000 2.451 95 Q HA 0.435 4.775 4.340 0.000 0.000 0.281 95 Q C -0.127 175.827 176.000 -0.077 0.000 1.099 95 Q CA -0.844 54.931 55.803 -0.046 0.000 0.806 95 Q CB 1.998 30.714 28.738 -0.037 0.000 1.419 95 Q HN 0.708 nan 8.270 nan 0.000 0.427 96 I N 2.840 123.359 120.570 -0.085 0.000 2.668 96 I HA 0.016 4.186 4.170 0.000 0.000 0.285 96 I C -1.820 174.238 176.117 -0.097 0.000 1.168 96 I CA -1.222 60.008 61.300 -0.117 0.000 1.424 96 I CB -0.060 37.880 38.000 -0.099 0.000 1.377 96 I HN 0.183 nan 8.210 nan 0.000 0.560 97 P HA -0.048 nan 4.420 nan 0.000 0.263 97 P C -0.518 176.746 177.300 -0.060 0.000 1.175 97 P CA -0.034 63.018 63.100 -0.081 0.000 0.761 97 P CB 0.451 32.095 31.700 -0.095 0.000 0.794 98 A N 3.507 126.302 122.820 -0.041 0.000 2.492 98 A HA 0.446 4.766 4.320 0.000 0.000 0.254 98 A C 1.433 179.000 177.584 -0.029 0.000 1.091 98 A CA 0.452 52.470 52.037 -0.032 0.000 0.768 98 A CB -1.037 17.949 19.000 -0.023 0.000 1.028 98 A HN 0.911 nan 8.150 nan 0.000 0.498 99 G N 1.855 110.638 108.800 -0.029 0.000 2.221 99 G HA2 -0.167 3.793 3.960 0.000 0.000 0.265 99 G HA3 -0.167 3.793 3.960 0.000 0.000 0.265 99 G C 0.489 175.372 174.900 -0.028 0.000 1.041 99 G CA 0.628 45.713 45.100 -0.024 0.000 0.807 99 G HN 1.867 nan 8.290 nan 0.000 0.502 100 S N -0.434 115.240 115.700 -0.042 0.000 2.544 100 S HA 0.306 4.776 4.470 0.000 0.000 0.290 100 S C 1.854 176.429 174.600 -0.043 0.000 1.276 100 S CA 0.168 58.336 58.200 -0.054 0.000 1.075 100 S CB -0.005 63.147 63.200 -0.080 0.000 0.849 100 S HN 1.188 nan 8.310 nan 0.000 0.494 101 I N 3.107 123.658 120.570 -0.032 0.000 3.684 101 I HA 0.384 4.554 4.170 0.000 0.000 0.304 101 I C 1.265 177.363 176.117 -0.033 0.000 1.278 101 I CA 0.050 61.337 61.300 -0.021 0.000 1.272 101 I CB -1.161 36.842 38.000 0.005 0.000 1.029 101 I HN 0.860 nan 8.210 nan 0.000 0.458 102 G N 1.892 110.658 108.800 -0.056 0.000 2.583 102 G HA2 -0.187 3.773 3.960 0.000 0.000 0.292 102 G HA3 -0.187 3.773 3.960 0.000 0.000 0.292 102 G C 0.790 175.657 174.900 -0.055 0.000 1.203 102 G CA 0.480 45.535 45.100 -0.074 0.000 0.987 102 G HN 1.403 nan 8.290 nan 0.000 0.554 103 G N -0.871 107.897 108.800 -0.054 0.000 2.627 103 G HA2 0.123 4.083 3.960 0.000 0.000 0.312 103 G HA3 0.123 4.083 3.960 0.000 0.000 0.312 103 G C 1.938 176.840 174.900 0.003 0.000 1.299 103 G CA 2.322 47.401 45.100 -0.036 0.000 0.989 103 G HN 2.481 nan 8.290 nan 0.000 0.547 104 G N -0.477 108.384 108.800 0.102 0.000 2.653 104 G HA2 0.184 4.144 3.960 0.000 0.000 0.212 104 G HA3 0.184 4.144 3.960 0.000 0.000 0.212 104 G C 1.664 176.584 174.900 0.034 0.000 1.138 104 G CA 2.187 47.418 45.100 0.217 0.000 0.782 104 G HN 1.828 nan 8.290 nan 0.000 0.535 105 T N -1.798 112.715 114.554 -0.068 0.000 3.081 105 T HA 0.224 4.574 4.350 0.000 0.000 0.250 105 T C 1.536 176.083 174.700 -0.256 0.000 1.100 105 T CA 0.211 62.169 62.100 -0.237 0.000 1.038 105 T CB -0.183 68.581 68.868 -0.173 0.000 0.962 105 T HN 0.405 nan 8.240 nan 0.000 0.516 106 L N 0.340 121.447 121.223 -0.193 0.000 4.367 106 L HA -0.241 4.099 4.340 0.000 0.000 0.424 106 L C 1.484 178.169 176.870 -0.308 0.000 1.152 106 L CA 0.524 55.227 54.840 -0.228 0.000 0.974 106 L CB -2.389 39.539 42.059 -0.219 0.000 2.012 106 L HN 0.667 nan 8.230 nan 0.000 0.922 107 G N -1.031 107.595 108.800 -0.290 0.000 2.148 107 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 107 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 107 G C 0.492 175.122 174.900 -0.450 0.000 0.981 107 G CA 0.648 45.562 45.100 -0.310 0.000 0.670 107 G HN 1.087 nan 8.290 nan 0.000 0.528 108 V N -2.760 116.811 119.914 -0.573 0.000 3.502 108 V HA 0.663 4.783 4.120 0.000 0.000 0.288 108 V C 0.824 176.563 176.094 -0.593 0.000 1.461 108 V CA 1.173 62.981 62.300 -0.819 0.000 1.029 108 V CB 0.300 31.228 31.823 -1.492 0.000 0.843 108 V HN 1.421 nan 8.190 nan 0.000 0.438 109 S N 0.923 116.405 115.700 -0.363 0.000 2.671 109 S HA 0.696 5.166 4.470 0.000 0.000 0.299 109 S C -0.627 173.910 174.600 -0.105 0.000 1.116 109 S CA -0.080 58.034 58.200 -0.143 0.000 0.912 109 S CB 2.187 65.340 63.200 -0.079 0.000 1.130 109 S HN 0.511 nan 8.310 nan 0.000 0.501 110 D N 0.280 120.658 120.400 -0.037 0.000 2.425 110 D HA 0.291 4.931 4.640 0.000 0.000 0.274 110 D C 1.160 177.468 176.300 0.013 0.000 1.242 110 D CA -0.279 53.713 54.000 -0.014 0.000 1.060 110 D CB -0.891 39.914 40.800 0.008 0.000 1.112 110 D HN 0.427 nan 8.370 nan 0.000 0.561 111 T N -0.942 113.642 114.554 0.050 0.000 2.788 111 T HA -0.096 4.254 4.350 0.000 0.000 0.268 111 T C 1.415 176.239 174.700 0.206 0.000 1.044 111 T CA 0.978 63.146 62.100 0.114 0.000 1.139 111 T CB -0.123 68.790 68.868 0.075 0.000 0.867 111 T HN 0.295 nan 8.240 nan 0.000 0.454 112 K N 0.546 121.035 120.400 0.149 0.000 2.439 112 K HA 0.154 4.475 4.320 0.000 0.000 0.197 112 K C 1.691 178.434 176.600 0.238 0.000 1.041 112 K CA 0.668 57.067 56.287 0.187 0.000 0.970 112 K CB -0.397 32.164 32.500 0.101 0.000 0.773 112 K HN 0.512 nan 8.250 nan 0.000 0.479 113 G N 0.656 109.505 108.800 0.082 0.000 2.131 113 G HA2 -0.237 3.724 3.960 0.000 0.000 0.223 113 G HA3 -0.237 3.724 3.960 0.000 0.000 0.223 113 G C 0.161 175.046 174.900 -0.024 0.000 0.990 113 G CA 0.211 45.208 45.100 -0.170 0.000 0.671 113 G HN 0.559 nan 8.290 nan 0.000 0.521 114 A N -0.655 122.185 122.820 0.035 0.000 2.306 114 A HA 1.068 5.388 4.320 0.000 0.000 0.330 114 A C 0.737 178.391 177.584 0.117 0.000 1.146 114 A CA 0.472 52.544 52.037 0.058 0.000 0.827 114 A CB 1.733 20.753 19.000 0.034 0.000 1.178 114 A HN 2.054 nan 8.150 nan 0.000 0.490 115 G N -0.762 108.136 108.800 0.164 0.000 2.488 115 G HA2 0.465 4.425 3.960 0.000 0.000 0.301 115 G HA3 0.465 4.425 3.960 0.000 0.000 0.301 115 G C -1.603 173.445 174.900 0.247 0.000 1.339 115 G CA -0.596 44.672 45.100 0.279 0.000 0.803 115 G HN 0.970 nan 8.290 nan 0.000 0.482 116 H N -0.100 119.094 119.070 0.207 0.000 2.736 116 H HA 0.608 5.165 4.556 0.000 0.000 0.271 116 H C -0.957 174.491 175.328 0.200 0.000 1.184 116 H CA -0.825 55.270 56.048 0.079 0.000 1.378 116 H CB 0.286 30.077 29.762 0.048 0.000 1.428 116 H HN 0.566 nan 8.280 nan 0.000 0.500 117 F N 1.676 121.626 119.950 0.001 0.000 2.842 117 F HA 0.522 5.049 4.527 -0.000 0.000 0.319 117 F C -2.492 173.297 175.800 -0.019 0.000 1.159 117 F CA -1.036 56.922 58.000 -0.069 0.000 0.902 117 F CB 0.642 39.601 39.000 -0.069 0.000 1.311 117 F HN -0.020 nan 8.300 nan 0.000 0.453 118 V N 0.998 120.953 119.914 0.068 0.000 2.686 118 V HA 0.963 5.083 4.120 0.000 0.000 0.306 118 V C -0.131 176.095 176.094 0.221 0.000 1.065 118 V CA 0.055 62.369 62.300 0.024 0.000 0.894 118 V CB 1.285 33.112 31.823 0.007 0.000 1.004 118 V HN 1.432 nan 8.190 nan 0.000 0.424 119 G N 2.461 111.419 108.800 0.263 0.000 2.559 119 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 119 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 119 G C -2.016 173.045 174.900 0.268 0.000 1.424 119 G CA -0.499 44.781 45.100 0.301 0.000 0.786 119 G HN 0.562 nan 8.290 nan 0.000 0.485 120 V N 1.035 121.132 119.914 0.306 0.000 2.409 120 V HA 0.518 4.638 4.120 0.000 0.000 0.291 120 V C -0.136 175.921 176.094 -0.061 0.000 1.020 120 V CA -0.718 61.665 62.300 0.139 0.000 0.848 120 V CB 1.011 32.988 31.823 0.257 0.000 0.990 120 V HN 0.940 nan 8.190 nan 0.000 0.430 121 E N 3.829 123.881 120.200 -0.246 0.000 2.202 121 E HA 0.665 5.015 4.350 0.000 0.000 0.272 121 E C -1.574 174.605 176.600 -0.701 0.000 0.951 121 E CA -0.739 55.481 56.400 -0.299 0.000 0.813 121 E CB 1.781 31.426 29.700 -0.090 0.000 1.151 121 E HN 0.440 nan 8.360 nan 0.000 0.398 122 F N 1.607 121.486 119.950 -0.118 0.000 2.366 122 F HA 0.219 4.745 4.527 -0.001 0.000 0.357 122 F C -0.114 175.677 175.800 -0.016 0.000 1.107 122 F CA -0.915 56.973 58.000 -0.187 0.000 1.208 122 F CB 0.934 39.756 39.000 -0.298 0.000 1.464 122 F HN 0.444 nan 8.300 nan 0.000 0.501 123 D N 1.797 122.162 120.400 -0.059 0.000 2.317 123 D HA 0.067 4.707 4.640 0.000 0.000 0.252 123 D C 0.928 177.248 176.300 0.035 0.000 1.174 123 D CA 0.287 54.226 54.000 -0.101 0.000 0.866 123 D CB 1.430 41.953 40.800 -0.461 0.000 1.127 123 D HN 0.524 nan 8.370 nan 0.000 0.467 124 T N 1.369 116.032 114.554 0.181 0.000 3.214 124 T HA 0.173 4.523 4.350 0.000 0.000 0.264 124 T C -0.183 174.669 174.700 0.253 0.000 1.012 124 T CA -0.490 61.738 62.100 0.213 0.000 0.901 124 T CB -0.359 68.642 68.868 0.222 0.000 1.070 124 T HN 0.340 nan 8.240 nan 0.000 0.561 125 Y N 0.680 121.055 120.300 0.124 0.000 2.390 125 Y HA 0.504 5.055 4.550 0.001 0.000 0.324 125 Y C -0.702 175.310 175.900 0.187 0.000 1.151 125 Y CA -1.185 56.998 58.100 0.138 0.000 1.053 125 Y CB 1.983 40.514 38.460 0.118 0.000 1.277 125 Y HN 0.054 nan 8.280 nan 0.000 0.432 126 S N 4.834 120.307 115.700 -0.379 0.000 2.498 126 S HA 0.258 4.728 4.470 0.000 0.000 0.314 126 S C -0.890 173.688 174.600 -0.037 0.000 1.141 126 S CA -0.338 57.785 58.200 -0.129 0.000 1.087 126 S CB -0.961 62.135 63.200 -0.172 0.000 1.178 126 S HN 0.652 nan 8.310 nan 0.000 0.533 127 N N 3.066 121.914 118.700 0.248 0.000 2.469 127 N HA 0.149 4.889 4.740 0.000 0.000 0.239 127 N C 1.134 176.690 175.510 0.076 0.000 1.053 127 N CA -0.327 52.873 53.050 0.250 0.000 0.937 127 N CB 1.324 40.016 38.487 0.342 0.000 1.163 127 N HN 0.574 nan 8.380 nan 0.000 0.509 128 S N 1.451 117.162 115.700 0.018 0.000 2.419 128 S HA -0.258 4.212 4.470 0.000 0.000 0.235 128 S C 1.601 176.154 174.600 -0.079 0.000 1.019 128 S CA 0.903 59.091 58.200 -0.021 0.000 0.982 128 S CB -0.212 62.977 63.200 -0.018 0.000 0.789 128 S HN 0.738 nan 8.310 nan 0.000 0.490 129 E N 0.715 120.785 120.200 -0.216 0.000 2.338 129 E HA -0.170 4.180 4.350 0.000 0.000 0.197 129 E C 0.407 176.808 176.600 -0.332 0.000 1.007 129 E CA 0.927 57.118 56.400 -0.348 0.000 0.849 129 E CB -0.434 28.943 29.700 -0.539 0.000 0.774 129 E HN 0.732 nan 8.360 nan 0.000 0.506 130 Y N 0.902 121.239 120.300 0.063 0.000 2.584 130 Y HA 0.299 4.849 4.550 -0.000 0.000 0.254 130 Y C 0.040 175.970 175.900 0.050 0.000 1.177 130 Y CA -1.091 57.046 58.100 0.062 0.000 1.216 130 Y CB -0.091 38.419 38.460 0.083 0.000 1.172 130 Y HN -0.096 nan 8.280 nan 0.000 0.529 131 N N 1.082 119.852 118.700 0.118 0.000 2.740 131 N HA -0.196 4.544 4.740 0.000 0.000 0.248 131 N C -1.032 174.505 175.510 0.047 0.000 1.062 131 N CA 0.932 54.020 53.050 0.064 0.000 0.704 131 N CB -0.921 37.598 38.487 0.054 0.000 0.968 131 N HN 0.356 nan 8.380 nan 0.000 0.547 132 D N 0.599 121.040 120.400 0.069 0.000 2.399 132 D HA 0.266 4.906 4.640 0.000 0.000 0.241 132 D C -1.774 174.468 176.300 -0.096 0.000 1.133 132 D CA -0.779 53.230 54.000 0.015 0.000 0.890 132 D CB 0.539 41.436 40.800 0.162 0.000 1.201 132 D HN 0.118 nan 8.370 nan 0.000 0.432 133 P HA 0.149 nan 4.420 nan 0.000 0.274 133 P C -1.905 175.342 177.300 -0.088 0.000 1.237 133 P CA -0.980 61.994 63.100 -0.209 0.000 0.793 133 P CB 0.327 31.819 31.700 -0.348 0.000 0.977 134 P HA -0.048 nan 4.420 nan 0.000 0.239 134 P C 0.047 177.356 177.300 0.015 0.000 1.184 134 P CA 1.011 64.100 63.100 -0.019 0.000 0.760 134 P CB -0.013 31.676 31.700 -0.018 0.000 0.884 135 T N -4.085 110.515 114.554 0.076 0.000 2.831 135 T HA 0.391 4.741 4.350 0.000 0.000 0.287 135 T C -0.432 174.438 174.700 0.283 0.000 1.070 135 T CA -0.839 61.335 62.100 0.124 0.000 1.010 135 T CB 0.967 69.898 68.868 0.106 0.000 1.264 135 T HN -0.312 nan 8.240 nan 0.000 0.532 136 D N 1.664 122.199 120.400 0.225 0.000 2.378 136 D HA 0.362 5.002 4.640 0.000 0.000 0.238 136 D C 0.351 176.919 176.300 0.447 0.000 1.180 136 D CA 0.709 54.874 54.000 0.274 0.000 0.895 136 D CB 0.145 41.038 40.800 0.155 0.000 1.192 136 D HN 0.836 nan 8.370 nan 0.000 0.438 137 H N -3.071 116.247 119.070 0.413 0.000 2.950 137 H HA 0.491 5.046 4.556 -0.001 0.000 0.307 137 H C -1.678 173.761 175.328 0.184 0.000 1.403 137 H CA -0.940 55.300 56.048 0.321 0.000 1.145 137 H CB -0.063 29.802 29.762 0.171 0.000 1.844 137 H HN 0.115 nan 8.280 nan 0.000 0.515 138 V N 0.374 120.355 119.914 0.111 0.000 2.555 138 V HA 0.732 4.853 4.120 0.000 0.000 0.302 138 V C 0.464 176.542 176.094 -0.027 0.000 1.038 138 V CA 0.082 62.258 62.300 -0.206 0.000 0.887 138 V CB 1.505 33.128 31.823 -0.334 0.000 0.991 138 V HN 1.078 nan 8.190 nan 0.000 0.434 139 G N 3.547 112.295 108.800 -0.086 0.000 2.690 139 G HA2 0.679 4.639 3.960 0.000 0.000 0.293 139 G HA3 0.679 4.639 3.960 0.000 0.000 0.293 139 G C -1.524 173.378 174.900 0.004 0.000 1.399 139 G CA -0.632 44.483 45.100 0.026 0.000 0.890 139 G HN 0.391 nan 8.290 nan 0.000 0.485 140 I N 1.637 122.233 120.570 0.043 0.000 2.331 140 I HA 0.334 4.504 4.170 0.000 0.000 0.292 140 I C -0.930 175.226 176.117 0.065 0.000 0.998 140 I CA -0.847 60.493 61.300 0.067 0.000 1.267 140 I CB 1.386 39.431 38.000 0.074 0.000 1.386 140 I HN 0.269 nan 8.210 nan 0.000 0.476 141 D N 6.100 126.550 120.400 0.084 0.000 2.344 141 D HA 0.369 5.010 4.640 0.000 0.000 0.239 141 D C -0.445 175.808 176.300 -0.078 0.000 1.064 141 D CA -0.181 53.850 54.000 0.051 0.000 0.829 141 D CB 2.635 43.558 40.800 0.205 0.000 1.129 141 D HN 0.067 nan 8.370 nan 0.000 0.506 142 V N 4.105 123.925 119.914 -0.156 0.000 2.304 142 V HA 0.199 4.319 4.120 0.000 0.000 0.278 142 V C 0.296 176.169 176.094 -0.368 0.000 1.018 142 V CA -0.802 61.362 62.300 -0.226 0.000 0.814 142 V CB 0.570 32.337 31.823 -0.094 0.000 1.021 142 V HN 0.546 nan 8.190 nan 0.000 0.440 143 N N 1.952 120.214 118.700 -0.730 0.000 2.708 143 N HA -0.183 4.557 4.740 0.000 0.000 0.251 143 N C 0.017 175.235 175.510 -0.487 0.000 1.123 143 N CA 1.602 54.242 53.050 -0.684 0.000 0.739 143 N CB -0.690 37.650 38.487 -0.245 0.000 1.113 143 N HN 0.868 nan 8.380 nan 0.000 0.561 144 S N -1.713 113.695 115.700 -0.487 0.000 2.580 144 S HA 0.380 4.850 4.470 0.000 0.000 0.281 144 S C 0.484 175.138 174.600 0.091 0.000 1.129 144 S CA -0.188 57.977 58.200 -0.059 0.000 0.862 144 S CB 1.037 64.208 63.200 -0.048 0.000 1.090 144 S HN 0.331 nan 8.310 nan 0.000 0.451 145 V N 0.032 119.997 119.914 0.085 0.000 3.623 145 V HA 0.382 4.503 4.120 0.000 0.000 0.271 145 V C 0.550 176.671 176.094 0.045 0.000 1.248 145 V CA 0.839 63.157 62.300 0.029 0.000 1.156 145 V CB -0.401 31.307 31.823 -0.193 0.000 0.870 145 V HN 0.753 nan 8.190 nan 0.000 0.453 146 D N 2.196 122.633 120.400 0.062 0.000 2.453 146 D HA 0.194 4.834 4.640 0.000 0.000 0.223 146 D C 0.199 176.539 176.300 0.067 0.000 1.183 146 D CA 0.281 54.344 54.000 0.104 0.000 0.933 146 D CB 0.583 41.447 40.800 0.106 0.000 1.038 146 D HN 0.431 nan 8.370 nan 0.000 0.513 147 S N 1.862 117.609 115.700 0.079 0.000 2.558 147 S HA -0.029 4.441 4.470 0.000 0.000 0.293 147 S C 1.877 176.500 174.600 0.038 0.000 1.292 147 S CA -0.694 57.544 58.200 0.063 0.000 1.063 147 S CB 1.587 64.838 63.200 0.085 0.000 0.831 147 S HN 0.349 nan 8.310 nan 0.000 0.499 148 V N 2.771 122.702 119.914 0.028 0.000 2.427 148 V HA -0.016 4.105 4.120 0.000 0.000 0.248 148 V C 1.020 177.128 176.094 0.024 0.000 1.051 148 V CA 1.584 63.896 62.300 0.020 0.000 1.048 148 V CB -0.419 31.414 31.823 0.017 0.000 0.666 148 V HN 0.783 nan 8.190 nan 0.000 0.456 149 K N -0.366 120.053 120.400 0.032 0.000 2.542 149 K HA 0.471 4.791 4.320 0.000 0.000 0.259 149 K C -1.021 175.604 176.600 0.041 0.000 0.932 149 K CA -0.242 56.064 56.287 0.031 0.000 0.820 149 K CB 2.296 34.816 32.500 0.033 0.000 1.345 149 K HN 0.248 nan 8.250 nan 0.000 0.432 150 T N -1.358 113.219 114.554 0.037 0.000 2.883 150 T HA 0.659 5.009 4.350 0.000 0.000 0.296 150 T C -1.411 173.328 174.700 0.065 0.000 1.117 150 T CA -0.812 61.324 62.100 0.061 0.000 1.006 150 T CB 1.766 70.654 68.868 0.033 0.000 1.191 150 T HN 0.306 nan 8.240 nan 0.000 0.508 151 V N 1.760 121.739 119.914 0.109 0.000 2.733 151 V HA 0.602 4.722 4.120 0.000 0.000 0.306 151 V C -2.876 173.339 176.094 0.201 0.000 1.084 151 V CA -2.313 60.058 62.300 0.119 0.000 0.905 151 V CB 2.214 34.094 31.823 0.095 0.000 1.010 151 V HN 0.874 nan 8.190 nan 0.000 0.424 152 P HA 0.167 nan 4.420 nan 0.000 0.265 152 P C -1.421 176.091 177.300 0.353 0.000 1.187 152 P CA 0.574 63.819 63.100 0.240 0.000 0.766 152 P CB 0.286 32.078 31.700 0.153 0.000 0.820 153 W N 2.921 124.300 121.300 0.132 0.000 2.940 153 W HA 0.550 5.212 4.660 0.005 0.000 0.394 153 W C -1.853 174.734 176.519 0.113 0.000 1.155 153 W CA -0.359 57.063 57.345 0.128 0.000 1.165 153 W CB 1.204 30.762 29.460 0.162 0.000 1.492 153 W HN 0.208 nan 8.180 nan 0.000 0.593 154 N N 1.382 119.600 118.700 -0.803 0.000 2.478 154 N HA 0.339 5.079 4.740 0.000 0.000 0.291 154 N C -2.078 172.707 175.510 -1.209 0.000 1.090 154 N CA -0.279 52.351 53.050 -0.701 0.000 0.911 154 N CB 2.158 40.436 38.487 -0.348 0.000 1.546 154 N HN 0.326 nan 8.380 nan 0.000 0.500 155 S N 2.539 117.718 115.700 -0.869 0.000 2.452 155 S HA 0.499 4.969 4.470 0.000 0.000 0.284 155 S C -0.761 173.658 174.600 -0.302 0.000 1.171 155 S CA -0.457 57.332 58.200 -0.685 0.000 1.064 155 S CB 0.178 63.188 63.200 -0.316 0.000 0.967 155 S HN 0.338 nan 8.310 nan 0.000 0.484 156 V N 5.164 124.945 119.914 -0.222 0.000 2.370 156 V HA 0.357 4.478 4.120 0.000 0.000 0.279 156 V C 0.609 176.672 176.094 -0.053 0.000 1.029 156 V CA -0.711 61.519 62.300 -0.117 0.000 0.870 156 V CB 1.411 33.171 31.823 -0.106 0.000 0.984 156 V HN 0.913 nan 8.190 nan 0.000 0.451 157 S N 4.264 119.943 115.700 -0.036 0.000 2.546 157 S HA 0.370 4.841 4.470 0.000 0.000 0.290 157 S C 1.389 175.984 174.600 -0.007 0.000 1.290 157 S CA 0.817 59.010 58.200 -0.013 0.000 1.069 157 S CB 0.052 63.246 63.200 -0.010 0.000 0.846 157 S HN 1.934 nan 8.310 nan 0.000 0.495 158 G N 2.814 111.616 108.800 0.004 0.000 2.184 158 G HA2 -0.144 3.816 3.960 0.000 0.000 0.264 158 G HA3 -0.144 3.816 3.960 0.000 0.000 0.264 158 G C 0.191 175.091 174.900 0.001 0.000 0.975 158 G CA 0.186 45.289 45.100 0.006 0.000 0.642 158 G HN 1.453 nan 8.290 nan 0.000 0.536 159 A N -0.061 122.756 122.820 -0.004 0.000 2.301 159 A HA 0.737 5.057 4.320 0.000 0.000 0.298 159 A C 0.386 177.947 177.584 -0.037 0.000 1.185 159 A CA -0.128 51.896 52.037 -0.021 0.000 0.830 159 A CB 1.421 20.401 19.000 -0.034 0.000 1.112 159 A HN 1.063 nan 8.150 nan 0.000 0.508 160 V N 3.881 123.762 119.914 -0.055 0.000 2.455 160 V HA 0.241 4.361 4.120 0.000 0.000 0.273 160 V C 0.123 176.109 176.094 -0.181 0.000 1.045 160 V CA -0.060 62.181 62.300 -0.098 0.000 0.976 160 V CB 0.852 32.640 31.823 -0.058 0.000 0.993 160 V HN 0.596 nan 8.190 nan 0.000 0.475 161 V N 6.062 125.746 119.914 -0.382 0.000 2.547 161 V HA 0.497 4.617 4.120 0.000 0.000 0.299 161 V C 0.020 175.786 176.094 -0.546 0.000 1.040 161 V CA -0.979 61.024 62.300 -0.495 0.000 0.913 161 V CB 1.872 33.229 31.823 -0.777 0.000 0.992 161 V HN 0.808 nan 8.190 nan 0.000 0.449 162 K N 2.881 123.067 120.400 -0.356 0.000 2.270 162 K HA 0.818 5.138 4.320 0.000 0.000 0.255 162 K C -1.515 174.875 176.600 -0.350 0.000 0.936 162 K CA -0.669 55.428 56.287 -0.317 0.000 0.809 162 K CB 2.445 34.834 32.500 -0.184 0.000 1.131 162 K HN 0.429 nan 8.250 nan 0.000 0.427 163 V N 1.546 121.150 119.914 -0.517 0.000 2.789 163 V HA 0.449 4.569 4.120 0.000 0.000 0.311 163 V C -0.626 175.162 176.094 -0.509 0.000 1.073 163 V CA -0.775 61.204 62.300 -0.536 0.000 0.921 163 V CB 2.254 33.598 31.823 -0.797 0.000 1.009 163 V HN 0.804 nan 8.190 nan 0.000 0.426 164 T N 3.077 117.479 114.554 -0.254 0.000 2.848 164 T HA 0.684 5.035 4.350 0.000 0.000 0.285 164 T C -0.787 173.887 174.700 -0.044 0.000 0.995 164 T CA -0.462 61.552 62.100 -0.143 0.000 0.970 164 T CB 1.764 70.580 68.868 -0.087 0.000 0.976 164 T HN 0.401 nan 8.240 nan 0.000 0.441 165 V N 4.416 124.349 119.914 0.031 0.000 2.588 165 V HA 0.607 4.727 4.120 0.000 0.000 0.304 165 V C -0.586 175.566 176.094 0.097 0.000 1.042 165 V CA -0.828 61.551 62.300 0.132 0.000 0.877 165 V CB 1.794 33.800 31.823 0.305 0.000 0.996 165 V HN 0.808 nan 8.190 nan 0.000 0.425 166 I N 4.415 124.999 120.570 0.022 0.000 2.466 166 I HA 0.437 4.607 4.170 0.000 0.000 0.289 166 I C -1.555 174.462 176.117 -0.166 0.000 1.026 166 I CA -0.741 60.505 61.300 -0.090 0.000 1.078 166 I CB 2.086 40.039 38.000 -0.078 0.000 1.249 166 I HN 0.650 nan 8.210 nan 0.000 0.429 167 Y N 5.285 125.256 120.300 -0.548 0.000 2.328 167 Y HA 0.383 4.933 4.550 -0.000 0.000 0.333 167 Y C -0.756 174.950 175.900 -0.323 0.000 0.958 167 Y CA -0.800 56.976 58.100 -0.540 0.000 1.167 167 Y CB 1.329 39.135 38.460 -1.089 0.000 1.151 167 Y HN 0.532 nan 8.280 nan 0.000 0.470 168 D N 3.224 123.215 120.400 -0.681 0.000 2.359 168 D HA 0.166 4.806 4.640 0.000 0.000 0.230 168 D C 0.883 176.823 176.300 -0.599 0.000 1.118 168 D CA 0.174 53.894 54.000 -0.466 0.000 0.844 168 D CB 1.354 41.976 40.800 -0.297 0.000 1.059 168 D HN 0.591 nan 8.370 nan 0.000 0.493 169 S N 2.111 117.632 115.700 -0.297 0.000 2.370 169 S HA -0.237 4.233 4.470 0.000 0.000 0.226 169 S C 1.803 176.337 174.600 -0.110 0.000 1.033 169 S CA 1.294 59.430 58.200 -0.107 0.000 1.011 169 S CB -0.448 62.800 63.200 0.081 0.000 0.852 169 S HN 0.409 nan 8.310 nan 0.000 0.457 170 S N 2.271 117.908 115.700 -0.104 0.000 2.359 170 S HA -0.131 4.340 4.470 0.000 0.000 0.223 170 S C 2.284 176.828 174.600 -0.093 0.000 1.039 170 S CA 1.922 60.076 58.200 -0.077 0.000 1.042 170 S CB -1.261 61.899 63.200 -0.066 0.000 0.915 170 S HN 0.942 nan 8.310 nan 0.000 0.439 171 T N -1.219 113.253 114.554 -0.137 0.000 3.065 171 T HA 0.268 4.619 4.350 0.000 0.000 0.252 171 T C 0.433 175.045 174.700 -0.147 0.000 1.099 171 T CA 0.188 62.215 62.100 -0.122 0.000 1.063 171 T CB -0.413 68.383 68.868 -0.119 0.000 0.948 171 T HN 0.366 nan 8.240 nan 0.000 0.506 172 K N 1.298 121.547 120.400 -0.252 0.000 3.117 172 K HA -0.123 4.197 4.320 0.000 0.000 0.269 172 K C -0.692 175.757 176.600 -0.252 0.000 1.098 172 K CA 0.656 56.781 56.287 -0.270 0.000 0.785 172 K CB -2.412 30.082 32.500 -0.009 0.000 1.242 172 K HN 0.487 nan 8.250 nan 0.000 0.491 173 T N 0.929 115.259 114.554 -0.373 0.000 2.837 173 T HA 0.515 4.865 4.350 0.000 0.000 0.285 173 T C -0.334 174.258 174.700 -0.180 0.000 0.984 173 T CA -0.719 61.268 62.100 -0.189 0.000 1.049 173 T CB 1.513 70.297 68.868 -0.141 0.000 0.947 173 T HN 0.227 nan 8.240 nan 0.000 0.472 174 L N 3.699 124.956 121.223 0.057 0.000 2.343 174 L HA 0.615 4.955 4.340 0.000 0.000 0.278 174 L C -0.377 176.555 176.870 0.104 0.000 0.996 174 L CA -0.156 54.793 54.840 0.181 0.000 0.831 174 L CB 1.243 43.509 42.059 0.344 0.000 1.232 174 L HN 0.739 nan 8.230 nan 0.000 0.413 175 S N 3.779 119.520 115.700 0.067 0.000 2.513 175 S HA 0.910 5.380 4.470 0.000 0.000 0.299 175 S C -0.789 173.855 174.600 0.073 0.000 1.087 175 S CA -0.795 57.437 58.200 0.052 0.000 1.012 175 S CB 1.926 65.132 63.200 0.010 0.000 1.044 175 S HN 0.369 nan 8.310 nan 0.000 0.485 176 V N 1.037 120.994 119.914 0.073 0.000 2.656 176 V HA 0.877 4.997 4.120 0.000 0.000 0.307 176 V C -0.229 175.892 176.094 0.045 0.000 1.051 176 V CA -0.788 61.560 62.300 0.080 0.000 0.893 176 V CB 1.684 33.574 31.823 0.112 0.000 0.999 176 V HN 1.222 nan 8.190 nan 0.000 0.426 177 A N 3.888 126.722 122.820 0.024 0.000 2.332 177 A HA 0.830 5.150 4.320 0.000 0.000 0.300 177 A C -0.962 176.618 177.584 -0.006 0.000 1.153 177 A CA -0.505 51.538 52.037 0.009 0.000 0.764 177 A CB 1.413 20.408 19.000 -0.008 0.000 1.174 177 A HN 0.700 nan 8.150 nan 0.000 0.467 178 V N 2.479 122.406 119.914 0.022 0.000 2.370 178 V HA 0.438 4.559 4.120 0.000 0.000 0.283 178 V C 0.180 176.300 176.094 0.043 0.000 1.023 178 V CA -0.313 61.999 62.300 0.021 0.000 0.857 178 V CB 1.513 33.368 31.823 0.053 0.000 0.985 178 V HN 0.841 nan 8.190 nan 0.000 0.443 179 T N 5.082 119.632 114.554 -0.007 0.000 2.781 179 T HA 0.297 4.647 4.350 0.000 0.000 0.305 179 T C 0.310 175.024 174.700 0.023 0.000 1.001 179 T CA -0.370 61.733 62.100 0.005 0.000 0.950 179 T CB 0.019 68.865 68.868 -0.037 0.000 0.955 179 T HN 0.575 nan 8.240 nan 0.000 0.471 180 N N 2.094 120.844 118.700 0.083 0.000 2.354 180 N HA 0.032 4.772 4.740 0.000 0.000 0.246 180 N C 1.241 176.759 175.510 0.015 0.000 1.285 180 N CA -0.400 52.700 53.050 0.083 0.000 0.925 180 N CB 0.654 39.205 38.487 0.107 0.000 1.174 180 N HN 0.575 nan 8.380 nan 0.000 0.478 181 D N 0.232 120.630 120.400 -0.005 0.000 2.104 181 D HA -0.169 4.471 4.640 0.000 0.000 0.194 181 D C 1.196 177.488 176.300 -0.013 0.000 0.994 181 D CA 1.474 55.462 54.000 -0.021 0.000 0.830 181 D CB -0.193 40.589 40.800 -0.029 0.000 0.959 181 D HN 0.760 nan 8.370 nan 0.000 0.452 182 N N -1.800 116.895 118.700 -0.008 0.000 2.571 182 N HA 0.025 4.765 4.740 0.000 0.000 0.189 182 N C 1.358 176.869 175.510 0.002 0.000 1.154 182 N CA 0.772 53.819 53.050 -0.005 0.000 0.907 182 N CB 0.397 38.880 38.487 -0.006 0.000 0.977 182 N HN 0.267 nan 8.380 nan 0.000 0.449 183 G N 0.169 108.972 108.800 0.005 0.000 2.313 183 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 183 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 183 G C -0.457 174.454 174.900 0.018 0.000 1.023 183 G CA 0.066 45.170 45.100 0.007 0.000 0.626 183 G HN 0.434 nan 8.290 nan 0.000 0.503 184 D N 1.373 121.790 120.400 0.028 0.000 2.400 184 D HA 0.500 5.140 4.640 0.000 0.000 0.238 184 D C 1.021 177.358 176.300 0.062 0.000 1.157 184 D CA 0.784 54.810 54.000 0.043 0.000 0.889 184 D CB 0.913 41.744 40.800 0.051 0.000 1.199 184 D HN 0.900 nan 8.370 nan 0.000 0.436 185 I N -2.545 118.063 120.570 0.063 0.000 2.646 185 I HA 0.580 4.751 4.170 0.000 0.000 0.299 185 I C -0.504 175.670 176.117 0.095 0.000 1.036 185 I CA -0.671 60.672 61.300 0.071 0.000 1.074 185 I CB 2.339 40.364 38.000 0.040 0.000 1.258 185 I HN -0.033 nan 8.210 nan 0.000 0.430 186 T N 2.886 117.509 114.554 0.115 0.000 2.824 186 T HA 0.665 5.015 4.350 0.000 0.000 0.282 186 T C -0.227 174.518 174.700 0.075 0.000 0.993 186 T CA -0.605 61.569 62.100 0.123 0.000 0.967 186 T CB 1.715 70.707 68.868 0.207 0.000 0.960 186 T HN 0.907 nan 8.240 nan 0.000 0.441 187 T N 0.395 114.986 114.554 0.062 0.000 2.916 187 T HA 0.858 5.208 4.350 0.000 0.000 0.292 187 T C -0.775 173.950 174.700 0.042 0.000 1.055 187 T CA -0.900 61.227 62.100 0.044 0.000 1.009 187 T CB 1.698 70.586 68.868 0.034 0.000 1.118 187 T HN 0.687 nan 8.240 nan 0.000 0.497 188 I N 0.468 121.060 120.570 0.037 0.000 2.787 188 I HA 0.680 4.850 4.170 0.000 0.000 0.294 188 I C -1.774 174.368 176.117 0.042 0.000 1.365 188 I CA -0.839 60.483 61.300 0.037 0.000 1.029 188 I CB 1.698 39.716 38.000 0.030 0.000 1.313 188 I HN 1.201 nan 8.210 nan 0.000 0.431 189 A N 5.271 128.115 122.820 0.039 0.000 2.515 189 A HA 0.875 5.196 4.320 0.000 0.000 0.298 189 A C -1.479 176.131 177.584 0.043 0.000 1.059 189 A CA -0.437 51.624 52.037 0.041 0.000 0.698 189 A CB 2.092 21.105 19.000 0.022 0.000 1.289 189 A HN 0.616 nan 8.150 nan 0.000 0.404 190 Q N 0.476 120.309 119.800 0.055 0.000 2.386 190 Q HA 0.529 4.869 4.340 0.000 0.000 0.274 190 Q C -2.086 173.953 176.000 0.065 0.000 1.011 190 Q CA -0.413 55.423 55.803 0.055 0.000 0.867 190 Q CB 2.091 30.869 28.738 0.066 0.000 1.409 190 Q HN 0.760 nan 8.270 nan 0.000 0.395 191 V N 3.594 123.536 119.914 0.047 0.000 2.432 191 V HA 0.552 4.672 4.120 0.000 0.000 0.271 191 V C -0.587 175.556 176.094 0.083 0.000 1.046 191 V CA -0.287 62.042 62.300 0.048 0.000 0.945 191 V CB 1.126 32.958 31.823 0.016 0.000 0.992 191 V HN 0.610 nan 8.190 nan 0.000 0.471 192 V N 4.028 124.033 119.914 0.152 0.000 2.482 192 V HA 0.325 4.445 4.120 0.000 0.000 0.295 192 V C -0.449 175.770 176.094 0.207 0.000 1.026 192 V CA -0.752 61.646 62.300 0.163 0.000 0.856 192 V CB 2.014 33.952 31.823 0.192 0.000 1.001 192 V HN 0.819 nan 8.190 nan 0.000 0.424 193 D N 4.208 124.674 120.400 0.110 0.000 2.402 193 D HA 0.263 4.903 4.640 0.000 0.000 0.235 193 D C 1.145 177.474 176.300 0.049 0.000 1.226 193 D CA 0.014 54.064 54.000 0.084 0.000 0.918 193 D CB 0.969 41.774 40.800 0.007 0.000 1.043 193 D HN 0.471 nan 8.370 nan 0.000 0.506 194 L N 3.020 124.295 121.223 0.086 0.000 2.131 194 L HA -0.143 4.197 4.340 0.000 0.000 0.210 194 L C 2.319 179.169 176.870 -0.034 0.000 1.092 194 L CA 0.876 55.734 54.840 0.030 0.000 0.759 194 L CB -0.225 41.840 42.059 0.010 0.000 0.903 194 L HN 0.374 nan 8.230 nan 0.000 0.435 195 K N 0.515 120.769 120.400 -0.243 0.000 2.283 195 K HA -0.113 4.207 4.320 0.000 0.000 0.202 195 K C 1.810 178.109 176.600 -0.502 0.000 1.048 195 K CA 1.131 56.928 56.287 -0.816 0.000 0.948 195 K CB 0.095 32.047 32.500 -0.913 0.000 0.742 195 K HN 0.283 nan 8.250 nan 0.000 0.458 196 A N 0.017 122.710 122.820 -0.212 0.000 2.220 196 A HA 0.099 4.419 4.320 0.000 0.000 0.211 196 A C 1.356 178.940 177.584 0.001 0.000 1.176 196 A CA 0.161 52.137 52.037 -0.103 0.000 0.834 196 A CB 0.245 19.194 19.000 -0.084 0.000 0.868 196 A HN 0.060 nan 8.150 nan 0.000 0.488 197 K N -0.898 119.525 120.400 0.039 0.000 2.399 197 K HA 0.428 4.748 4.320 0.000 0.000 0.196 197 K C 0.037 176.763 176.600 0.210 0.000 1.117 197 K CA 0.388 56.734 56.287 0.097 0.000 0.965 197 K CB 0.332 32.860 32.500 0.048 0.000 0.983 197 K HN 0.401 nan 8.250 nan 0.000 0.531 198 L N 1.893 123.234 121.223 0.196 0.000 2.309 198 L HA 0.447 4.787 4.340 0.000 0.000 0.261 198 L C -2.429 174.671 176.870 0.384 0.000 1.021 198 L CA -2.184 52.774 54.840 0.197 0.000 0.823 198 L CB 2.400 44.495 42.059 0.061 0.000 1.366 198 L HN -0.138 nan 8.230 nan 0.000 0.423 199 P HA 0.202 nan 4.420 nan 0.000 0.279 199 P C -0.231 176.992 177.300 -0.129 0.000 1.276 199 P CA -0.421 62.777 63.100 0.164 0.000 0.801 199 P CB 0.972 32.697 31.700 0.042 0.000 1.127 200 E N -0.075 119.732 120.200 -0.655 0.000 2.097 200 E HA -0.175 4.175 4.350 0.000 0.000 0.196 200 E C 0.335 176.692 176.600 -0.406 0.000 1.000 200 E CA 1.371 57.187 56.400 -0.973 0.000 0.804 200 E CB -0.141 29.021 29.700 -0.897 0.000 0.740 200 E HN 0.361 nan 8.360 nan 0.000 0.454 201 R N 0.372 120.724 120.500 -0.246 0.000 2.393 201 R HA 0.344 4.684 4.340 0.000 0.000 0.310 201 R C -0.495 175.730 176.300 -0.125 0.000 0.968 201 R CA -0.445 55.571 56.100 -0.141 0.000 0.867 201 R CB 1.844 32.075 30.300 -0.115 0.000 1.124 201 R HN -0.048 nan 8.270 nan 0.000 0.450 202 V N -1.551 118.290 119.914 -0.121 0.000 3.156 202 V HA 0.666 4.787 4.120 0.000 0.000 0.310 202 V C -0.952 175.009 176.094 -0.220 0.000 1.234 202 V CA -1.139 61.038 62.300 -0.206 0.000 1.065 202 V CB 2.466 34.096 31.823 -0.321 0.000 1.088 202 V HN 0.588 nan 8.190 nan 0.000 0.451 203 K N 0.467 120.666 120.400 -0.335 0.000 2.422 203 K HA 0.679 4.999 4.320 0.000 0.000 0.251 203 K C -2.001 174.270 176.600 -0.548 0.000 0.933 203 K CA -0.295 55.820 56.287 -0.286 0.000 0.798 203 K CB 2.464 34.840 32.500 -0.206 0.000 1.238 203 K HN 0.594 nan 8.250 nan 0.000 0.428 204 F N 0.305 120.052 119.950 -0.339 0.000 2.450 204 F HA 0.674 5.201 4.527 -0.000 0.000 0.332 204 F C 0.906 176.337 175.800 -0.614 0.000 1.093 204 F CA -0.048 57.646 58.000 -0.510 0.000 1.003 204 F CB 2.237 41.070 39.000 -0.279 0.000 1.151 204 F HN 0.673 nan 8.300 nan 0.000 0.474 205 G N 1.117 109.319 108.800 -0.996 0.000 2.428 205 G HA2 0.568 4.528 3.960 0.000 0.000 0.304 205 G HA3 0.568 4.528 3.960 0.000 0.000 0.304 205 G C -2.250 171.877 174.900 -1.289 0.000 1.303 205 G CA -0.752 43.632 45.100 -1.194 0.000 0.825 205 G HN 0.228 nan 8.290 nan 0.000 0.484 206 F N -0.062 119.622 119.950 -0.442 0.000 2.561 206 F HA 0.889 5.417 4.527 0.002 0.000 0.321 206 F C 0.515 176.341 175.800 0.043 0.000 1.065 206 F CA -1.241 56.643 58.000 -0.194 0.000 0.934 206 F CB 2.406 41.205 39.000 -0.335 0.000 1.215 206 F HN 0.544 nan 8.300 nan 0.000 0.471 207 S N 0.626 116.466 115.700 0.233 0.000 2.564 207 S HA 0.943 5.413 4.470 0.000 0.000 0.274 207 S C -1.449 173.076 174.600 -0.125 0.000 1.124 207 S CA -0.232 57.975 58.200 0.011 0.000 0.869 207 S CB 1.546 64.642 63.200 -0.175 0.000 1.105 207 S HN 1.166 nan 8.310 nan 0.000 0.472 208 A N 1.789 124.480 122.820 -0.215 0.000 2.587 208 A HA 0.953 5.273 4.320 0.000 0.000 0.293 208 A C -0.655 176.715 177.584 -0.357 0.000 1.087 208 A CA -0.310 51.492 52.037 -0.391 0.000 0.692 208 A CB 1.438 20.083 19.000 -0.592 0.000 1.291 208 A HN 1.817 nan 8.150 nan 0.000 0.407 209 S N -0.773 114.688 115.700 -0.398 0.000 2.615 209 S HA 0.918 5.388 4.470 0.000 0.000 0.269 209 S C -0.191 174.327 174.600 -0.137 0.000 1.161 209 S CA -0.140 57.925 58.200 -0.225 0.000 0.817 209 S CB 1.161 64.258 63.200 -0.171 0.000 1.131 209 S HN 2.288 nan 8.310 nan 0.000 0.467 210 G N 0.024 108.776 108.800 -0.081 0.000 2.866 210 G HA2 0.809 4.769 3.960 0.000 0.000 0.289 210 G HA3 0.809 4.769 3.960 0.000 0.000 0.289 210 G C -0.461 174.399 174.900 -0.066 0.000 1.396 210 G CA -0.168 44.905 45.100 -0.046 0.000 0.848 210 G HN 1.580 nan 8.290 nan 0.000 0.515 211 S N -1.606 114.053 115.700 -0.069 0.000 3.516 211 S HA 0.490 4.960 4.470 0.000 0.000 0.288 211 S C 1.294 175.867 174.600 -0.046 0.000 1.051 211 S CA -0.114 58.050 58.200 -0.060 0.000 1.109 211 S CB 0.585 63.738 63.200 -0.077 0.000 1.338 211 S HN 0.699 nan 8.310 nan 0.000 0.743 212 L N 0.390 121.603 121.223 -0.017 0.000 2.084 212 L HA 0.321 4.661 4.340 0.000 0.000 0.202 212 L C 2.122 179.049 176.870 0.096 0.000 1.074 212 L CA 1.716 56.570 54.840 0.023 0.000 0.757 212 L CB -0.868 41.208 42.059 0.028 0.000 0.918 212 L HN 0.873 nan 8.230 nan 0.000 0.444 213 G N -1.132 107.725 108.800 0.095 0.000 2.887 213 G HA2 0.124 4.085 3.960 0.000 0.000 0.211 213 G HA3 0.124 4.085 3.960 0.000 0.000 0.211 213 G C 0.635 175.656 174.900 0.201 0.000 1.152 213 G CA 0.397 45.611 45.100 0.190 0.000 0.769 213 G HN 0.456 nan 8.290 nan 0.000 0.541 214 G N 0.371 109.202 108.800 0.052 0.000 2.347 214 G HA2 0.640 4.601 3.960 0.000 0.000 0.314 214 G HA3 0.640 4.601 3.960 0.000 0.000 0.314 214 G C -0.584 174.304 174.900 -0.020 0.000 1.126 214 G CA -0.638 44.471 45.100 0.015 0.000 0.929 214 G HN 0.237 nan 8.290 nan 0.000 0.441 215 R N 1.272 121.765 120.500 -0.011 0.000 2.594 215 R HA 0.517 4.857 4.340 0.000 0.000 0.265 215 R C -0.905 175.367 176.300 -0.045 0.000 1.070 215 R CA -0.846 55.190 56.100 -0.106 0.000 0.909 215 R CB 2.456 32.494 30.300 -0.436 0.000 1.243 215 R HN 0.805 nan 8.270 nan 0.000 0.455 216 Q N 1.825 121.584 119.800 -0.068 0.000 2.687 216 Q HA 0.422 4.763 4.340 0.000 0.000 0.295 216 Q C -1.317 174.532 176.000 -0.251 0.000 0.920 216 Q CA -0.952 54.766 55.803 -0.142 0.000 0.766 216 Q CB 1.264 29.896 28.738 -0.176 0.000 1.467 216 Q HN 0.491 nan 8.270 nan 0.000 0.415 217 I N 1.763 122.199 120.570 -0.223 0.000 2.441 217 I HA 0.242 4.412 4.170 0.000 0.000 0.287 217 I C -0.751 175.182 176.117 -0.308 0.000 1.049 217 I CA -0.397 60.804 61.300 -0.165 0.000 1.381 217 I CB 0.404 38.366 38.000 -0.063 0.000 1.409 217 I HN 0.534 nan 8.210 nan 0.000 0.523 218 H N 6.444 125.516 119.070 0.003 0.000 2.762 218 H HA 0.555 5.112 4.556 0.001 0.000 0.310 218 H C -0.885 174.440 175.328 -0.005 0.000 1.004 218 H CA -0.416 55.628 56.048 -0.008 0.000 1.267 218 H CB 1.081 30.816 29.762 -0.045 0.000 1.437 218 H HN 0.374 nan 8.280 nan 0.000 0.498 219 L N 3.929 125.218 121.223 0.110 0.000 2.346 219 L HA 0.471 4.811 4.340 0.000 0.000 0.276 219 L C -0.626 176.295 176.870 0.085 0.000 1.006 219 L CA -0.967 53.927 54.840 0.089 0.000 0.817 219 L CB 1.806 43.922 42.059 0.095 0.000 1.272 219 L HN 0.500 nan 8.230 nan 0.000 0.421 220 I N 2.699 123.287 120.570 0.031 0.000 2.362 220 I HA 0.340 4.510 4.170 0.000 0.000 0.289 220 I C 0.733 176.966 176.117 0.193 0.000 0.994 220 I CA -0.142 61.163 61.300 0.008 0.000 1.158 220 I CB 1.605 39.503 38.000 -0.170 0.000 1.315 220 I HN 0.706 nan 8.210 nan 0.000 0.451 221 R N 3.025 123.702 120.500 0.295 0.000 2.146 221 R HA 0.167 4.507 4.340 0.000 0.000 0.206 221 R C 0.248 176.859 176.300 0.518 0.000 1.049 221 R CA 0.405 56.725 56.100 0.367 0.000 1.029 221 R CB 0.347 30.777 30.300 0.217 0.000 0.949 221 R HN 0.769 nan 8.270 nan 0.000 0.471 222 S N -1.600 114.430 115.700 0.550 0.000 2.615 222 S HA 0.538 5.008 4.470 0.000 0.000 0.269 222 S C -2.101 172.970 174.600 0.785 0.000 1.161 222 S CA -0.998 57.523 58.200 0.535 0.000 0.817 222 S CB 2.101 65.483 63.200 0.303 0.000 1.131 222 S HN 0.263 nan 8.310 nan 0.000 0.467 223 W N 1.596 123.204 121.300 0.513 0.000 4.020 223 W HA 0.604 5.264 4.660 0.000 0.000 0.293 223 W C -1.661 175.120 176.519 0.436 0.000 1.236 223 W CA -0.226 57.483 57.345 0.607 0.000 1.265 223 W CB 1.129 31.132 29.460 0.905 0.000 1.248 223 W HN 1.274 nan 8.180 nan 0.000 0.501 224 S N 4.512 120.340 115.700 0.213 0.000 2.542 224 S HA 0.904 5.374 4.470 0.000 0.000 0.293 224 S C -1.494 172.853 174.600 -0.423 0.000 1.089 224 S CA -0.642 57.423 58.200 -0.225 0.000 0.961 224 S CB 2.754 65.892 63.200 -0.103 0.000 1.062 224 S HN 0.742 nan 8.310 nan 0.000 0.483 225 F N 0.534 119.823 119.950 -1.102 0.000 2.628 225 F HA 0.702 5.229 4.527 -0.000 0.000 0.309 225 F C -1.383 173.928 175.800 -0.816 0.000 1.108 225 F CA 0.025 57.399 58.000 -1.044 0.000 0.971 225 F CB 2.083 40.022 39.000 -1.769 0.000 1.279 225 F HN 0.761 nan 8.300 nan 0.000 0.441 226 T N 3.148 117.064 114.554 -1.064 0.000 3.032 226 T HA 0.603 4.953 4.350 0.000 0.000 0.312 226 T C -1.486 172.755 174.700 -0.766 0.000 1.078 226 T CA -0.809 60.883 62.100 -0.680 0.000 1.028 226 T CB 1.573 70.222 68.868 -0.364 0.000 1.091 226 T HN 0.734 nan 8.240 nan 0.000 0.457 227 S N 1.425 116.872 115.700 -0.422 0.000 2.549 227 S HA 0.869 5.339 4.470 0.000 0.000 0.280 227 S C -1.013 173.581 174.600 -0.010 0.000 1.109 227 S CA -0.770 57.333 58.200 -0.163 0.000 0.905 227 S CB 2.146 65.341 63.200 -0.007 0.000 1.081 227 S HN 0.539 nan 8.310 nan 0.000 0.477 228 T N 2.696 117.279 114.554 0.048 0.000 2.928 228 T HA 0.556 4.906 4.350 0.000 0.000 0.296 228 T C -1.443 173.316 174.700 0.098 0.000 1.000 228 T CA -0.448 61.686 62.100 0.055 0.000 0.989 228 T CB 1.244 70.124 68.868 0.020 0.000 1.005 228 T HN 0.703 nan 8.240 nan 0.000 0.442 229 L N 4.426 125.711 121.223 0.102 0.000 2.313 229 L HA 0.643 4.983 4.340 0.000 0.000 0.283 229 L C -0.764 176.158 176.870 0.087 0.000 1.013 229 L CA -0.642 54.270 54.840 0.119 0.000 0.816 229 L CB 0.814 42.954 42.059 0.135 0.000 1.236 229 L HN 0.659 nan 8.230 nan 0.000 0.419 230 I N 4.499 125.119 120.570 0.084 0.000 2.421 230 I HA 0.114 4.284 4.170 0.000 0.000 0.291 230 I C 0.349 176.506 176.117 0.067 0.000 1.089 230 I CA -0.021 61.317 61.300 0.063 0.000 1.354 230 I CB 0.651 38.683 38.000 0.055 0.000 1.413 230 I HN 0.703 nan 8.210 nan 0.000 0.513 231 T N 1.303 115.890 114.554 0.056 0.000 3.629 231 T HA 0.379 4.729 4.350 0.000 0.000 0.317 231 T C 0.019 174.745 174.700 0.043 0.000 1.690 231 T CA -0.533 61.598 62.100 0.053 0.000 1.276 231 T CB 0.183 69.079 68.868 0.046 0.000 1.205 231 T HN 0.708 nan 8.240 nan 0.000 0.824 232 T N 0.000 114.581 114.554 0.045 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.122 62.100 0.037 0.000 1.349 232 T CB 0.000 68.885 68.868 0.029 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658