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 2dvd_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 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N 1.384 121.606 120.200 0.037 0.000 2.081 2 E HA 0.602 4.952 4.350 -0.000 0.000 0.276 2 E C -0.775 175.855 176.600 0.049 0.000 0.950 2 E CA -0.110 56.315 56.400 0.042 0.000 0.776 2 E CB 0.968 30.697 29.700 0.048 0.000 1.094 2 E HN 0.558 nan 8.360 nan 0.000 0.402 3 T N 3.067 117.646 114.554 0.041 0.000 2.841 3 T HA 0.388 4.738 4.350 -0.000 0.000 0.283 3 T C -0.946 173.788 174.700 0.056 0.000 1.000 3 T CA -0.547 61.575 62.100 0.037 0.000 0.977 3 T CB 1.551 70.422 68.868 0.005 0.000 0.979 3 T HN 0.208 nan 8.240 nan 0.000 0.446 4 V N 2.739 122.700 119.914 0.077 0.000 2.409 4 V HA 0.755 4.875 4.120 -0.000 0.000 0.291 4 V C -0.213 175.921 176.094 0.067 0.000 1.020 4 V CA -0.461 61.918 62.300 0.131 0.000 0.848 4 V CB 1.594 33.554 31.823 0.227 0.000 0.990 4 V HN 0.904 nan 8.190 nan 0.000 0.430 5 S N 5.288 121.001 115.700 0.022 0.000 2.540 5 S HA 0.948 5.418 4.470 -0.000 0.000 0.275 5 S C -1.210 173.334 174.600 -0.094 0.000 1.123 5 S CA -0.477 57.641 58.200 -0.136 0.000 0.907 5 S CB 1.475 64.598 63.200 -0.128 0.000 1.081 5 S HN 0.802 nan 8.310 nan 0.000 0.476 6 F N 1.209 121.023 119.950 -0.225 0.000 2.817 6 F HA 0.791 5.318 4.527 -0.000 0.000 0.317 6 F C -1.258 174.356 175.800 -0.310 0.000 1.168 6 F CA -1.033 56.766 58.000 -0.336 0.000 0.911 6 F CB 1.113 39.791 39.000 -0.537 0.000 1.337 6 F HN 0.538 nan 8.300 nan 0.000 0.464 7 N N 0.569 119.238 118.700 -0.052 0.000 2.572 7 N HA 0.427 5.167 4.740 -0.000 0.000 0.287 7 N C -2.421 173.007 175.510 -0.135 0.000 1.136 7 N CA -0.436 52.593 53.050 -0.035 0.000 0.900 7 N CB 0.983 39.432 38.487 -0.064 0.000 1.484 7 N HN 0.629 nan 8.380 nan 0.000 0.526 8 F N 2.464 122.472 119.950 0.097 0.000 2.361 8 F HA 0.447 4.974 4.527 -0.000 0.000 0.364 8 F C 1.474 177.183 175.800 -0.151 0.000 1.120 8 F CA -0.705 57.234 58.000 -0.101 0.000 1.102 8 F CB 1.321 40.193 39.000 -0.214 0.000 1.183 8 F HN 0.451 nan 8.300 nan 0.000 0.476 9 N N 1.053 119.743 118.700 -0.016 0.000 2.392 9 N HA 0.021 4.761 4.740 -0.000 0.000 0.177 9 N C -0.056 175.411 175.510 -0.070 0.000 1.066 9 N CA 0.385 53.427 53.050 -0.013 0.000 0.895 9 N CB 0.512 38.995 38.487 -0.007 0.000 0.988 9 N HN 0.586 nan 8.380 nan 0.000 0.457 10 S N -0.934 114.644 115.700 -0.204 0.000 2.615 10 S HA 0.623 5.093 4.470 -0.000 0.000 0.268 10 S C -1.442 172.929 174.600 -0.382 0.000 1.146 10 S CA -0.921 57.158 58.200 -0.201 0.000 0.818 10 S CB 1.041 64.237 63.200 -0.006 0.000 1.111 10 S HN -0.065 nan 8.310 nan 0.000 0.465 11 F N 1.061 121.136 119.950 0.208 0.000 2.631 11 F HA 0.877 5.404 4.527 -0.000 0.000 0.328 11 F C 0.513 176.424 175.800 0.185 0.000 1.067 11 F CA -0.221 57.914 58.000 0.225 0.000 0.969 11 F CB 2.376 41.483 39.000 0.177 0.000 1.332 11 F HN 0.978 nan 8.300 nan 0.000 0.490 12 S N -1.433 114.523 115.700 0.427 0.000 2.556 12 S HA 0.310 4.780 4.470 -0.000 0.000 0.271 12 S C 0.072 174.842 174.600 0.283 0.000 1.135 12 S CA -0.715 57.646 58.200 0.268 0.000 0.858 12 S CB 1.697 65.018 63.200 0.202 0.000 1.114 12 S HN 0.805 nan 8.310 nan 0.000 0.468 13 E N 1.521 121.795 120.200 0.124 0.000 2.150 13 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 13 E C 1.508 178.213 176.600 0.175 0.000 0.985 13 E CA 1.189 57.607 56.400 0.030 0.000 0.814 13 E CB -0.761 28.886 29.700 -0.087 0.000 0.752 13 E HN 0.787 nan 8.360 nan 0.000 0.466 14 G N 1.189 110.079 108.800 0.150 0.000 2.813 14 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.209 14 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.209 14 G C 0.380 175.373 174.900 0.155 0.000 1.150 14 G CA -0.298 44.883 45.100 0.136 0.000 0.785 14 G HN 0.283 nan 8.290 nan 0.000 0.535 15 N N 1.413 120.239 118.700 0.210 0.000 2.427 15 N HA 0.101 4.841 4.740 -0.000 0.000 0.269 15 N C -1.078 174.495 175.510 0.105 0.000 1.235 15 N CA -1.156 51.998 53.050 0.173 0.000 0.934 15 N CB 1.398 40.038 38.487 0.255 0.000 1.121 15 N HN -0.014 nan 8.380 nan 0.000 0.480 16 P HA -0.058 nan 4.420 nan 0.000 0.239 16 P C 0.367 177.609 177.300 -0.097 0.000 1.184 16 P CA 0.506 63.596 63.100 -0.017 0.000 0.760 16 P CB 0.210 31.901 31.700 -0.015 0.000 0.884 17 A N -0.353 122.419 122.820 -0.080 0.000 2.238 17 A HA 0.161 4.481 4.320 -0.000 0.000 0.208 17 A C 1.129 178.532 177.584 -0.301 0.000 1.177 17 A CA 0.277 52.188 52.037 -0.210 0.000 0.804 17 A CB -0.557 18.423 19.000 -0.034 0.000 0.823 17 A HN 0.191 nan 8.150 nan 0.000 0.482 18 I N 0.051 120.475 120.570 -0.243 0.000 2.498 18 I HA 0.201 4.370 4.170 -0.000 0.000 0.290 18 I C -1.019 174.764 176.117 -0.557 0.000 1.032 18 I CA -0.592 60.451 61.300 -0.429 0.000 1.073 18 I CB 2.076 39.736 38.000 -0.567 0.000 1.251 18 I HN 0.108 nan 8.210 nan 0.000 0.426 19 N N 5.605 124.013 118.700 -0.487 0.000 2.426 19 N HA 0.438 5.178 4.740 -0.000 0.000 0.257 19 N C -1.336 173.928 175.510 -0.410 0.000 1.002 19 N CA -0.476 52.366 53.050 -0.346 0.000 0.942 19 N CB 0.964 39.329 38.487 -0.203 0.000 1.112 19 N HN 0.274 nan 8.380 nan 0.000 0.499 20 F N 1.646 121.565 119.950 -0.052 0.000 2.408 20 F HA 0.330 4.857 4.527 0.000 0.000 0.344 20 F C 0.559 176.330 175.800 -0.047 0.000 1.112 20 F CA -0.473 57.494 58.000 -0.055 0.000 1.096 20 F CB 1.158 40.128 39.000 -0.050 0.000 1.129 20 F HN 0.210 nan 8.300 nan 0.000 0.486 21 Q N 1.846 121.725 119.800 0.130 0.000 2.356 21 Q HA 0.603 4.943 4.340 -0.000 0.000 0.270 21 Q C 0.357 176.376 176.000 0.031 0.000 1.058 21 Q CA -0.603 55.233 55.803 0.054 0.000 0.802 21 Q CB 2.552 31.298 28.738 0.015 0.000 1.303 21 Q HN 0.919 nan 8.270 nan 0.000 0.444 22 G N 2.504 111.308 108.800 0.007 0.000 2.528 22 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.262 22 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.262 22 G C -0.132 174.757 174.900 -0.019 0.000 1.200 22 G CA 0.086 45.176 45.100 -0.016 0.000 0.951 22 G HN 0.742 nan 8.290 nan 0.000 0.566 23 D N 0.686 121.066 120.400 -0.034 0.000 2.352 23 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 23 D C 1.448 177.721 176.300 -0.045 0.000 1.055 23 D CA 0.541 54.516 54.000 -0.041 0.000 0.891 23 D CB -0.093 40.680 40.800 -0.045 0.000 0.897 23 D HN 0.415 nan 8.370 nan 0.000 0.529 24 V N 0.660 120.556 119.914 -0.029 0.000 2.788 24 V HA 0.101 4.221 4.120 -0.000 0.000 0.307 24 V C 0.870 176.890 176.094 -0.124 0.000 1.069 24 V CA 0.552 62.832 62.300 -0.034 0.000 1.173 24 V CB 1.195 33.063 31.823 0.076 0.000 0.925 24 V HN 0.073 nan 8.190 nan 0.000 0.492 25 T N 3.285 117.754 114.554 -0.140 0.000 2.868 25 T HA 0.594 4.944 4.350 -0.000 0.000 0.306 25 T C -1.262 173.333 174.700 -0.174 0.000 1.224 25 T CA -0.409 61.575 62.100 -0.194 0.000 1.012 25 T CB 1.774 70.572 68.868 -0.116 0.000 1.221 25 T HN 0.371 nan 8.240 nan 0.000 0.499 26 V N 4.671 124.474 119.914 -0.185 0.000 2.417 26 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 26 V C 0.159 176.237 176.094 -0.026 0.000 1.024 26 V CA -0.798 61.454 62.300 -0.080 0.000 0.861 26 V CB 1.247 33.029 31.823 -0.069 0.000 0.985 26 V HN 0.733 nan 8.190 nan 0.000 0.436 27 L N 3.361 124.595 121.223 0.017 0.000 2.439 27 L HA 0.277 4.617 4.340 -0.000 0.000 0.261 27 L C 1.862 178.755 176.870 0.038 0.000 1.153 27 L CA -0.137 54.717 54.840 0.022 0.000 0.808 27 L CB 1.352 43.430 42.059 0.031 0.000 1.126 27 L HN 0.852 nan 8.230 nan 0.000 0.460 28 S N 0.238 115.955 115.700 0.028 0.000 2.440 28 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 28 S C 1.219 175.846 174.600 0.045 0.000 1.010 28 S CA 1.328 59.547 58.200 0.032 0.000 0.972 28 S CB -0.590 62.623 63.200 0.022 0.000 0.774 28 S HN 0.878 nan 8.310 nan 0.000 0.501 29 N N 1.272 120.002 118.700 0.051 0.000 2.398 29 N HA 0.212 4.952 4.740 -0.000 0.000 0.188 29 N C 1.279 176.839 175.510 0.084 0.000 1.122 29 N CA 0.784 53.869 53.050 0.059 0.000 0.866 29 N CB -0.488 38.031 38.487 0.053 0.000 0.970 29 N HN 0.637 nan 8.380 nan 0.000 0.462 30 G N -0.359 108.506 108.800 0.108 0.000 2.217 30 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 30 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 30 G C -0.287 174.771 174.900 0.263 0.000 0.990 30 G CA -0.063 45.136 45.100 0.165 0.000 0.627 30 G HN 0.541 nan 8.290 nan 0.000 0.522 31 N N 0.133 118.952 118.700 0.198 0.000 2.508 31 N HA 0.477 5.217 4.740 -0.000 0.000 0.264 31 N C -0.049 175.557 175.510 0.161 0.000 1.216 31 N CA -0.153 53.025 53.050 0.215 0.000 0.943 31 N CB 0.872 39.434 38.487 0.125 0.000 1.113 31 N HN 0.243 nan 8.380 nan 0.000 0.447 32 I N 1.592 122.217 120.570 0.091 0.000 2.331 32 I HA 0.063 4.233 4.170 -0.000 0.000 0.292 32 I C 0.126 176.221 176.117 -0.036 0.000 0.998 32 I CA -0.249 61.020 61.300 -0.051 0.000 1.267 32 I CB 1.301 39.122 38.000 -0.298 0.000 1.386 32 I HN 0.428 nan 8.210 nan 0.000 0.476 33 Q N 6.431 126.214 119.800 -0.028 0.000 2.372 33 Q HA 0.339 4.679 4.340 -0.000 0.000 0.259 33 Q C 0.072 176.062 176.000 -0.016 0.000 0.993 33 Q CA -0.505 55.293 55.803 -0.009 0.000 0.854 33 Q CB 1.388 30.121 28.738 -0.009 0.000 1.231 33 Q HN 0.749 nan 8.270 nan 0.000 0.462 34 L N 2.142 123.367 121.223 0.003 0.000 2.072 34 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 34 L C 1.222 178.085 176.870 -0.012 0.000 1.079 34 L CA 1.055 55.886 54.840 -0.016 0.000 0.752 34 L CB -0.267 41.762 42.059 -0.051 0.000 0.906 34 L HN 0.660 nan 8.230 nan 0.000 0.436 35 T N -3.194 111.385 114.554 0.042 0.000 2.945 35 T HA 0.259 4.609 4.350 -0.000 0.000 0.286 35 T C -0.195 174.503 174.700 -0.003 0.000 1.025 35 T CA -0.806 61.308 62.100 0.023 0.000 1.039 35 T CB 2.022 70.944 68.868 0.090 0.000 1.068 35 T HN -0.064 nan 8.240 nan 0.000 0.497 36 N N 1.648 120.329 118.700 -0.033 0.000 2.426 36 N HA 0.132 4.872 4.740 -0.000 0.000 0.257 36 N C 0.623 176.087 175.510 -0.076 0.000 1.002 36 N CA -0.688 52.332 53.050 -0.049 0.000 0.942 36 N CB 0.826 39.282 38.487 -0.051 0.000 1.112 36 N HN 0.442 nan 8.380 nan 0.000 0.499 37 L N 3.244 124.417 121.223 -0.084 0.000 2.265 37 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 37 L C 1.470 178.235 176.870 -0.175 0.000 1.117 37 L CA 1.062 55.818 54.840 -0.141 0.000 0.782 37 L CB -0.670 41.332 42.059 -0.096 0.000 0.914 37 L HN 0.587 nan 8.230 nan 0.000 0.441 38 N N -0.734 117.904 118.700 -0.102 0.000 2.236 38 N HA 0.020 4.760 4.740 -0.000 0.000 0.196 38 N C 0.531 176.000 175.510 -0.067 0.000 1.114 38 N CA 0.146 53.153 53.050 -0.072 0.000 0.859 38 N CB 0.843 39.312 38.487 -0.030 0.000 0.982 38 N HN 0.325 nan 8.380 nan 0.000 0.493 39 K N 0.693 121.042 120.400 -0.085 0.000 2.156 39 K HA 0.377 4.697 4.320 -0.000 0.000 0.254 39 K C -0.544 176.010 176.600 -0.078 0.000 0.950 39 K CA -0.476 55.772 56.287 -0.065 0.000 0.849 39 K CB 1.858 34.325 32.500 -0.054 0.000 1.100 39 K HN -0.328 nan 8.250 nan 0.000 0.434 40 V N 4.377 124.261 119.914 -0.051 0.000 2.583 40 V HA 0.047 4.167 4.120 -0.000 0.000 0.287 40 V C 0.209 176.274 176.094 -0.048 0.000 1.051 40 V CA 0.003 62.276 62.300 -0.045 0.000 1.010 40 V CB 0.623 32.434 31.823 -0.020 0.000 0.988 40 V HN 1.100 nan 8.190 nan 0.000 0.478 41 N N 1.666 120.335 118.700 -0.053 0.000 2.721 41 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 41 N C 0.332 175.805 175.510 -0.062 0.000 1.072 41 N CA 0.519 53.537 53.050 -0.053 0.000 0.710 41 N CB -0.393 38.069 38.487 -0.041 0.000 0.993 41 N HN 0.708 nan 8.380 nan 0.000 0.547 42 S N 0.211 115.870 115.700 -0.068 0.000 2.560 42 S HA 0.348 4.818 4.470 -0.000 0.000 0.284 42 S C 0.023 174.575 174.600 -0.080 0.000 1.327 42 S CA -0.146 58.013 58.200 -0.068 0.000 1.055 42 S CB 0.771 63.932 63.200 -0.066 0.000 0.868 42 S HN 0.185 nan 8.310 nan 0.000 0.506 43 V N 3.599 123.463 119.914 -0.082 0.000 2.733 43 V HA 0.742 4.862 4.120 -0.000 0.000 0.306 43 V C 0.370 176.411 176.094 -0.088 0.000 1.084 43 V CA -0.364 61.872 62.300 -0.107 0.000 0.905 43 V CB 1.885 33.638 31.823 -0.118 0.000 1.010 43 V HN 1.053 nan 8.190 nan 0.000 0.424 44 G N 4.027 112.769 108.800 -0.096 0.000 2.638 44 G HA2 0.817 4.777 3.960 -0.000 0.000 0.302 44 G HA3 0.817 4.777 3.960 -0.000 0.000 0.302 44 G C -1.266 173.600 174.900 -0.057 0.000 1.365 44 G CA -0.774 44.291 45.100 -0.058 0.000 0.987 44 G HN 0.577 nan 8.290 nan 0.000 0.495 45 R N 0.112 120.605 120.500 -0.012 0.000 2.740 45 R HA 0.729 5.069 4.340 -0.000 0.000 0.273 45 R C -1.789 174.534 176.300 0.038 0.000 0.998 45 R CA -0.958 55.154 56.100 0.019 0.000 0.900 45 R CB 2.849 33.165 30.300 0.028 0.000 1.223 45 R HN 0.467 nan 8.270 nan 0.000 0.466 46 V N 3.999 123.921 119.914 0.013 0.000 2.638 46 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 46 V C -1.435 174.576 176.094 -0.139 0.000 1.052 46 V CA -0.641 61.599 62.300 -0.100 0.000 0.885 46 V CB 1.774 33.514 31.823 -0.139 0.000 0.999 46 V HN 0.583 nan 8.190 nan 0.000 0.424 47 L N 5.813 126.925 121.223 -0.185 0.000 2.370 47 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 47 L C -1.169 175.665 176.870 -0.060 0.000 1.002 47 L CA -0.967 53.788 54.840 -0.142 0.000 0.818 47 L CB 2.170 44.126 42.059 -0.171 0.000 1.325 47 L HN 0.708 nan 8.230 nan 0.000 0.418 48 Y N 1.241 121.520 120.300 -0.034 0.000 2.465 48 Y HA 0.179 4.729 4.550 -0.000 0.000 0.331 48 Y C 1.039 176.848 175.900 -0.151 0.000 1.102 48 Y CA -0.045 57.966 58.100 -0.150 0.000 1.358 48 Y CB 1.596 39.890 38.460 -0.277 0.000 1.213 48 Y HN 0.702 nan 8.280 nan 0.000 0.525 49 A N 5.873 128.317 122.820 -0.627 0.000 2.070 49 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 49 A C 1.022 178.363 177.584 -0.405 0.000 1.159 49 A CA 0.771 52.537 52.037 -0.452 0.000 0.656 49 A CB -0.609 18.150 19.000 -0.402 0.000 0.800 49 A HN 0.749 nan 8.150 nan 0.000 0.453 50 M N 0.922 120.161 119.600 -0.603 0.000 2.120 50 M HA 0.402 4.882 4.480 -0.000 0.000 0.354 50 M C -2.812 173.494 176.300 0.010 0.000 1.287 50 M CA -2.673 52.495 55.300 -0.221 0.000 1.103 50 M CB 0.678 33.224 32.600 -0.090 0.000 1.623 50 M HN -0.168 nan 8.290 nan 0.000 0.471 51 P HA 0.171 nan 4.420 nan 0.000 0.271 51 P C -1.323 176.044 177.300 0.111 0.000 1.216 51 P CA -0.334 62.791 63.100 0.041 0.000 0.776 51 P CB 0.658 32.355 31.700 -0.004 0.000 0.881 52 V N 4.669 124.683 119.914 0.166 0.000 2.495 52 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 52 V C 0.551 176.749 176.094 0.174 0.000 1.031 52 V CA -0.668 61.767 62.300 0.225 0.000 0.871 52 V CB 1.612 33.671 31.823 0.393 0.000 0.988 52 V HN 0.414 nan 8.190 nan 0.000 0.432 53 R N 4.647 125.224 120.500 0.129 0.000 2.248 53 R HA 0.311 4.651 4.340 -0.000 0.000 0.337 53 R C 1.061 177.455 176.300 0.157 0.000 1.106 53 R CA -0.161 55.978 56.100 0.066 0.000 0.959 53 R CB 0.492 30.801 30.300 0.015 0.000 1.075 53 R HN 0.841 nan 8.270 nan 0.000 0.480 54 I N -0.087 120.612 120.570 0.215 0.000 3.251 54 I HA 0.154 4.324 4.170 -0.000 0.000 0.277 54 I C 0.274 176.654 176.117 0.438 0.000 1.268 54 I CA 0.096 61.613 61.300 0.362 0.000 1.449 54 I CB 0.010 38.258 38.000 0.414 0.000 1.083 54 I HN 0.378 nan 8.210 nan 0.000 0.464 55 W N 0.638 122.014 121.300 0.127 0.000 3.275 55 W HA 0.607 5.267 4.660 -0.000 0.000 0.306 55 W C -1.764 174.802 176.519 0.078 0.000 1.259 55 W CA -1.238 56.170 57.345 0.105 0.000 1.194 55 W CB 0.689 30.209 29.460 0.099 0.000 1.375 55 W HN -0.201 nan 8.180 nan 0.000 0.564 56 S N 0.983 116.825 115.700 0.237 0.000 2.454 56 S HA 0.318 4.788 4.470 -0.000 0.000 0.306 56 S C 0.669 175.356 174.600 0.144 0.000 1.100 56 S CA 0.155 58.370 58.200 0.025 0.000 1.087 56 S CB 1.981 65.222 63.200 0.069 0.000 1.019 56 S HN 0.558 nan 8.310 nan 0.000 0.480 57 S N 3.897 119.544 115.700 -0.088 0.000 2.406 57 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 57 S C 1.917 176.590 174.600 0.121 0.000 1.020 57 S CA 1.279 59.536 58.200 0.094 0.000 0.965 57 S CB -0.511 62.657 63.200 -0.053 0.000 0.798 57 S HN 0.891 nan 8.310 nan 0.000 0.488 58 A N 0.645 123.500 122.820 0.059 0.000 1.897 58 A HA -0.008 4.311 4.320 -0.000 0.000 0.215 58 A C 2.385 180.014 177.584 0.075 0.000 1.181 58 A CA 2.005 54.076 52.037 0.056 0.000 0.620 58 A CB -1.086 17.931 19.000 0.028 0.000 0.821 58 A HN 0.708 nan 8.150 nan 0.000 0.443 59 T N -5.624 108.985 114.554 0.091 0.000 3.023 59 T HA 0.409 4.759 4.350 -0.000 0.000 0.249 59 T C 1.522 176.293 174.700 0.119 0.000 1.050 59 T CA 1.186 63.340 62.100 0.091 0.000 1.088 59 T CB 0.260 69.176 68.868 0.081 0.000 0.946 59 T HN 1.692 nan 8.240 nan 0.000 0.480 60 G N 1.679 110.590 108.800 0.186 0.000 2.176 60 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 60 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 60 G C -0.051 174.966 174.900 0.195 0.000 0.979 60 G CA 0.016 45.240 45.100 0.207 0.000 0.641 60 G HN 0.705 nan 8.290 nan 0.000 0.530 61 N N -0.399 118.412 118.700 0.185 0.000 2.479 61 N HA 0.411 5.151 4.740 -0.000 0.000 0.257 61 N C -0.238 175.417 175.510 0.242 0.000 1.232 61 N CA 0.270 53.419 53.050 0.165 0.000 0.920 61 N CB 1.241 39.805 38.487 0.129 0.000 1.105 61 N HN 0.111 nan 8.380 nan 0.000 0.444 62 V N 1.065 121.103 119.914 0.207 0.000 2.656 62 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 62 V C 0.106 176.349 176.094 0.247 0.000 1.051 62 V CA -0.869 61.596 62.300 0.275 0.000 0.893 62 V CB 1.555 33.520 31.823 0.236 0.000 0.999 62 V HN 0.788 nan 8.190 nan 0.000 0.426 63 A N 3.255 126.261 122.820 0.310 0.000 2.313 63 A HA 0.771 5.091 4.320 -0.000 0.000 0.261 63 A C 0.299 178.077 177.584 0.323 0.000 1.090 63 A CA -0.144 52.060 52.037 0.278 0.000 0.807 63 A CB 0.582 19.763 19.000 0.302 0.000 1.055 63 A HN 0.761 nan 8.150 nan 0.000 0.492 64 S N -0.766 115.062 115.700 0.213 0.000 2.568 64 S HA 0.832 5.302 4.470 -0.000 0.000 0.302 64 S C -0.983 173.723 174.600 0.177 0.000 1.082 64 S CA -0.288 57.985 58.200 0.122 0.000 1.009 64 S CB 1.147 64.330 63.200 -0.029 0.000 1.069 64 S HN 0.959 nan 8.310 nan 0.000 0.500 65 F N 0.554 120.549 119.950 0.076 0.000 2.668 65 F HA 0.863 5.390 4.527 -0.000 0.000 0.309 65 F C -1.907 173.808 175.800 -0.141 0.000 1.117 65 F CA -1.434 56.477 58.000 -0.149 0.000 0.951 65 F CB 0.810 39.640 39.000 -0.283 0.000 1.323 65 F HN 0.419 nan 8.300 nan 0.000 0.451 66 L N 1.989 123.230 121.223 0.030 0.000 2.410 66 L HA 0.864 5.204 4.340 -0.000 0.000 0.270 66 L C -0.994 175.846 176.870 -0.051 0.000 0.983 66 L CA 0.057 54.907 54.840 0.017 0.000 0.822 66 L CB 2.011 44.027 42.059 -0.070 0.000 1.285 66 L HN 1.082 nan 8.230 nan 0.000 0.409 67 T N 2.750 117.381 114.554 0.129 0.000 2.982 67 T HA 0.787 5.137 4.350 -0.000 0.000 0.321 67 T C -1.372 173.447 174.700 0.199 0.000 1.229 67 T CA -0.274 61.942 62.100 0.193 0.000 1.044 67 T CB 1.223 70.378 68.868 0.478 0.000 1.184 67 T HN 0.704 nan 8.240 nan 0.000 0.477 68 S N 2.462 118.312 115.700 0.250 0.000 2.548 68 S HA 0.960 5.430 4.470 -0.000 0.000 0.286 68 S C -1.514 173.308 174.600 0.370 0.000 1.098 68 S CA -0.672 57.591 58.200 0.105 0.000 0.930 68 S CB 1.053 64.277 63.200 0.040 0.000 1.070 68 S HN 0.728 nan 8.310 nan 0.000 0.480 69 F N -0.910 119.170 119.950 0.216 0.000 2.713 69 F HA 0.842 5.369 4.527 -0.000 0.000 0.311 69 F C -0.713 175.117 175.800 0.050 0.000 1.141 69 F CA -1.064 57.062 58.000 0.210 0.000 0.939 69 F CB 0.900 40.010 39.000 0.183 0.000 1.325 69 F HN 0.495 nan 8.300 nan 0.000 0.453 70 S N 1.151 117.024 115.700 0.289 0.000 2.536 70 S HA 0.913 5.383 4.470 -0.000 0.000 0.287 70 S C -1.272 173.404 174.600 0.128 0.000 1.101 70 S CA -0.597 57.639 58.200 0.061 0.000 0.950 70 S CB 2.069 65.272 63.200 0.005 0.000 1.056 70 S HN 1.346 nan 8.310 nan 0.000 0.481 71 F N -0.870 119.086 119.950 0.011 0.000 2.692 71 F HA 0.895 5.422 4.527 -0.000 0.000 0.320 71 F C -0.840 174.963 175.800 0.005 0.000 1.123 71 F CA -1.021 56.956 58.000 -0.037 0.000 0.961 71 F CB 1.311 40.240 39.000 -0.118 0.000 1.383 71 F HN 0.793 nan 8.300 nan 0.000 0.483 72 E N 1.639 122.067 120.200 0.381 0.000 2.321 72 E HA 0.514 4.864 4.350 -0.000 0.000 0.278 72 E C -2.005 174.756 176.600 0.267 0.000 0.902 72 E CA -0.875 55.678 56.400 0.256 0.000 0.758 72 E CB 2.117 31.881 29.700 0.106 0.000 1.213 72 E HN 0.825 nan 8.360 nan 0.000 0.426 73 M N 3.673 123.418 119.600 0.240 0.000 2.253 73 M HA 0.405 4.885 4.480 -0.000 0.000 0.314 73 M C -0.839 175.489 176.300 0.046 0.000 1.019 73 M CA -0.691 54.678 55.300 0.115 0.000 0.932 73 M CB 2.165 34.869 32.600 0.172 0.000 1.606 73 M HN 0.279 nan 8.290 nan 0.000 0.430 74 K N 2.091 122.480 120.400 -0.019 0.000 2.443 74 K HA 0.356 4.676 4.320 -0.000 0.000 0.252 74 K C -1.253 175.329 176.600 -0.030 0.000 0.933 74 K CA -0.694 55.586 56.287 -0.012 0.000 0.792 74 K CB 1.657 34.156 32.500 -0.002 0.000 1.185 74 K HN 0.515 nan 8.250 nan 0.000 0.425 75 D N 2.942 123.339 120.400 -0.006 0.000 2.363 75 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 75 D C 0.338 176.648 176.300 0.016 0.000 1.236 75 D CA 0.270 54.274 54.000 0.008 0.000 0.927 75 D CB 0.551 41.364 40.800 0.021 0.000 1.150 75 D HN 0.582 nan 8.370 nan 0.000 0.458 76 I N -3.726 116.870 120.570 0.044 0.000 2.918 76 I HA 0.436 4.606 4.170 -0.000 0.000 0.301 76 I C -1.126 175.052 176.117 0.102 0.000 1.312 76 I CA -1.348 59.992 61.300 0.067 0.000 1.007 76 I CB 2.159 40.203 38.000 0.075 0.000 1.281 76 I HN 0.175 nan 8.210 nan 0.000 0.440 77 K N 1.194 121.644 120.400 0.084 0.000 2.118 77 K HA 0.517 4.837 4.320 -0.000 0.000 0.264 77 K C -1.057 175.583 176.600 0.067 0.000 1.000 77 K CA -0.392 55.922 56.287 0.045 0.000 0.929 77 K CB 1.062 33.568 32.500 0.009 0.000 1.021 77 K HN 0.599 nan 8.250 nan 0.000 0.463 78 D N 0.606 120.899 120.400 -0.178 0.000 2.593 78 D HA 0.138 4.778 4.640 -0.000 0.000 0.241 78 D C -1.022 175.129 176.300 -0.248 0.000 1.257 78 D CA -0.245 53.638 54.000 -0.196 0.000 0.828 78 D CB -0.078 40.576 40.800 -0.244 0.000 1.049 78 D HN 0.397 nan 8.370 nan 0.000 0.490 79 Y N 0.904 121.207 120.300 0.005 0.000 2.307 79 Y HA 0.322 4.872 4.550 -0.000 0.000 0.324 79 Y C 0.838 176.750 175.900 0.019 0.000 1.238 79 Y CA -0.966 57.139 58.100 0.007 0.000 1.280 79 Y CB 0.574 39.033 38.460 -0.001 0.000 1.248 79 Y HN -0.188 nan 8.280 nan 0.000 0.508 80 D N 3.151 123.668 120.400 0.194 0.000 2.389 80 D HA 0.149 4.789 4.640 -0.000 0.000 0.247 80 D C -2.555 173.837 176.300 0.153 0.000 1.128 80 D CA -1.233 52.863 54.000 0.160 0.000 0.884 80 D CB 0.498 41.407 40.800 0.182 0.000 1.194 80 D HN 0.170 nan 8.370 nan 0.000 0.441 81 P HA 0.262 nan 4.420 nan 0.000 0.267 81 P C -1.218 176.171 177.300 0.149 0.000 1.328 81 P CA 0.195 63.356 63.100 0.103 0.000 0.990 81 P CB 0.527 32.275 31.700 0.081 0.000 1.168 82 A N 2.770 125.665 122.820 0.125 0.000 2.602 82 A HA 0.443 4.763 4.320 -0.000 0.000 0.290 82 A C 0.113 177.823 177.584 0.210 0.000 1.114 82 A CA -0.457 51.681 52.037 0.168 0.000 0.683 82 A CB 1.108 20.145 19.000 0.062 0.000 1.281 82 A HN 0.281 nan 8.150 nan 0.000 0.416 83 D N -0.378 120.166 120.400 0.240 0.000 2.423 83 D HA 0.398 5.038 4.640 -0.000 0.000 0.208 83 D C 0.784 177.204 176.300 0.200 0.000 1.068 83 D CA 1.521 55.623 54.000 0.170 0.000 0.860 83 D CB 1.147 41.980 40.800 0.057 0.000 0.992 83 D HN 1.234 nan 8.370 nan 0.000 0.504 84 G N 0.658 109.611 108.800 0.254 0.000 2.347 84 G HA2 0.053 4.013 3.960 -0.000 0.000 0.341 84 G HA3 0.053 4.013 3.960 -0.000 0.000 0.341 84 G C -1.527 173.325 174.900 -0.080 0.000 1.287 84 G CA -0.919 44.284 45.100 0.172 0.000 0.984 84 G HN 0.046 nan 8.290 nan 0.000 0.526 85 I N 0.181 120.737 120.570 -0.025 0.000 2.689 85 I HA 0.742 4.912 4.170 -0.000 0.000 0.299 85 I C -0.315 175.834 176.117 0.052 0.000 1.059 85 I CA -1.027 60.212 61.300 -0.102 0.000 1.055 85 I CB 2.326 40.176 38.000 -0.250 0.000 1.243 85 I HN 0.655 nan 8.210 nan 0.000 0.425 86 I N 4.614 125.209 120.570 0.042 0.000 2.534 86 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 86 I C -1.555 174.705 176.117 0.237 0.000 1.077 86 I CA -0.677 60.692 61.300 0.115 0.000 1.051 86 I CB 1.878 39.836 38.000 -0.071 0.000 1.234 86 I HN 0.488 nan 8.210 nan 0.000 0.425 87 F N 10.119 130.177 119.950 0.181 0.000 2.421 87 F HA 0.564 5.091 4.527 -0.000 0.000 0.358 87 F C -1.153 174.702 175.800 0.091 0.000 1.115 87 F CA -0.699 57.272 58.000 -0.048 0.000 1.160 87 F CB 0.480 39.506 39.000 0.044 0.000 1.123 87 F HN 0.318 nan 8.300 nan 0.000 0.508 88 F N 5.565 125.015 119.950 -0.833 0.000 2.640 88 F HA 0.854 5.381 4.527 -0.000 0.000 0.324 88 F C -1.784 173.550 175.800 -0.778 0.000 1.077 88 F CA -2.308 55.301 58.000 -0.653 0.000 0.965 88 F CB 1.020 39.812 39.000 -0.347 0.000 1.351 88 F HN 0.212 nan 8.300 nan 0.000 0.487 89 I N 1.794 122.028 120.570 -0.562 0.000 2.499 89 I HA 0.801 4.971 4.170 -0.000 0.000 0.288 89 I C -0.560 175.360 176.117 -0.328 0.000 1.048 89 I CA -0.887 59.932 61.300 -0.800 0.000 1.062 89 I CB 1.599 39.094 38.000 -0.841 0.000 1.238 89 I HN 1.039 nan 8.210 nan 0.000 0.426 90 A N 6.466 129.069 122.820 -0.361 0.000 2.602 90 A HA 0.892 5.212 4.320 -0.000 0.000 0.290 90 A C -2.987 174.461 177.584 -0.226 0.000 1.114 90 A CA -1.694 50.248 52.037 -0.158 0.000 0.683 90 A CB 1.518 20.571 19.000 0.088 0.000 1.281 90 A HN 0.377 nan 8.150 nan 0.000 0.416 91 P HA 0.061 nan 4.420 nan 0.000 0.267 91 P C 0.492 177.713 177.300 -0.131 0.000 1.201 91 P CA 0.354 63.337 63.100 -0.196 0.000 0.775 91 P CB 0.385 31.951 31.700 -0.223 0.000 0.854 92 E N 1.687 121.826 120.200 -0.102 0.000 2.401 92 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 92 E C 0.577 177.137 176.600 -0.068 0.000 1.023 92 E CA 1.011 57.361 56.400 -0.084 0.000 0.859 92 E CB -0.537 29.123 29.700 -0.067 0.000 0.780 92 E HN 0.449 nan 8.360 nan 0.000 0.523 93 D N 1.094 121.460 120.400 -0.057 0.000 2.328 93 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 93 D C 0.320 176.601 176.300 -0.031 0.000 1.072 93 D CA -0.043 53.934 54.000 -0.039 0.000 0.850 93 D CB -0.185 40.599 40.800 -0.026 0.000 0.922 93 D HN -0.044 nan 8.370 nan 0.000 0.516 94 T N 0.715 115.247 114.554 -0.036 0.000 2.934 94 T HA 0.060 4.410 4.350 -0.000 0.000 0.306 94 T C -0.252 174.445 174.700 -0.005 0.000 1.042 94 T CA 0.310 62.404 62.100 -0.010 0.000 1.145 94 T CB 0.479 69.364 68.868 0.028 0.000 0.982 94 T HN 0.091 nan 8.240 nan 0.000 0.544 95 Q N 2.989 122.782 119.800 -0.011 0.000 2.501 95 Q HA 0.421 4.761 4.340 -0.000 0.000 0.288 95 Q C -0.239 175.731 176.000 -0.051 0.000 1.051 95 Q CA -0.845 54.944 55.803 -0.023 0.000 0.788 95 Q CB 1.797 30.521 28.738 -0.023 0.000 1.469 95 Q HN 0.709 nan 8.270 nan 0.000 0.416 96 I N 2.775 123.306 120.570 -0.064 0.000 2.683 96 I HA 0.001 4.171 4.170 -0.000 0.000 0.286 96 I C -1.873 174.192 176.117 -0.086 0.000 1.175 96 I CA -1.177 60.062 61.300 -0.102 0.000 1.429 96 I CB 0.013 37.958 38.000 -0.091 0.000 1.371 96 I HN 0.159 nan 8.210 nan 0.000 0.569 97 P HA -0.033 nan 4.420 nan 0.000 0.260 97 P C -0.450 176.817 177.300 -0.055 0.000 1.172 97 P CA -0.022 63.034 63.100 -0.074 0.000 0.760 97 P CB 0.426 32.072 31.700 -0.090 0.000 0.773 98 A N 4.083 126.881 122.820 -0.036 0.000 2.565 98 A HA 0.386 4.706 4.320 -0.000 0.000 0.237 98 A C 1.574 179.141 177.584 -0.027 0.000 1.053 98 A CA 0.570 52.590 52.037 -0.028 0.000 0.755 98 A CB -1.047 17.942 19.000 -0.018 0.000 0.980 98 A HN 0.921 nan 8.150 nan 0.000 0.506 99 G N 1.518 110.303 108.800 -0.026 0.000 2.225 99 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.267 99 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.267 99 G C 0.542 175.425 174.900 -0.028 0.000 1.024 99 G CA 0.794 45.881 45.100 -0.023 0.000 0.784 99 G HN 1.875 nan 8.290 nan 0.000 0.507 100 S N -0.505 115.170 115.700 -0.042 0.000 2.552 100 S HA 0.300 4.770 4.470 -0.000 0.000 0.289 100 S C 1.795 176.369 174.600 -0.043 0.000 1.304 100 S CA 0.234 58.402 58.200 -0.053 0.000 1.063 100 S CB 0.036 63.188 63.200 -0.080 0.000 0.848 100 S HN 1.126 nan 8.310 nan 0.000 0.499 101 I N 2.805 123.356 120.570 -0.032 0.000 3.875 101 I HA 0.403 4.573 4.170 -0.000 0.000 0.329 101 I C 1.261 177.359 176.117 -0.033 0.000 1.295 101 I CA -0.075 61.212 61.300 -0.022 0.000 1.129 101 I CB -1.111 36.890 38.000 0.001 0.000 1.008 101 I HN 0.843 nan 8.210 nan 0.000 0.413 102 G N 2.197 110.963 108.800 -0.057 0.000 2.651 102 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.315 102 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.315 102 G C 0.860 175.730 174.900 -0.049 0.000 1.258 102 G CA 0.833 45.888 45.100 -0.076 0.000 1.002 102 G HN 1.403 nan 8.290 nan 0.000 0.551 103 G N -1.069 107.701 108.800 -0.051 0.000 2.651 103 G HA2 0.102 4.062 3.960 -0.000 0.000 0.315 103 G HA3 0.102 4.062 3.960 -0.000 0.000 0.315 103 G C 1.913 176.819 174.900 0.011 0.000 1.258 103 G CA 2.344 47.423 45.100 -0.034 0.000 1.002 103 G HN 2.436 nan 8.290 nan 0.000 0.551 104 G N -0.335 108.533 108.800 0.113 0.000 2.625 104 G HA2 0.205 4.165 3.960 -0.000 0.000 0.214 104 G HA3 0.205 4.165 3.960 -0.000 0.000 0.214 104 G C 1.787 176.753 174.900 0.111 0.000 1.132 104 G CA 2.181 47.426 45.100 0.241 0.000 0.782 104 G HN 1.819 nan 8.290 nan 0.000 0.538 105 T N -1.373 113.181 114.554 -0.001 0.000 3.055 105 T HA 0.107 4.457 4.350 -0.000 0.000 0.265 105 T C 1.607 176.159 174.700 -0.247 0.000 1.111 105 T CA 0.558 62.543 62.100 -0.191 0.000 1.118 105 T CB -0.218 68.562 68.868 -0.147 0.000 0.909 105 T HN 0.451 nan 8.240 nan 0.000 0.501 106 L N 0.047 121.156 121.223 -0.191 0.000 4.429 106 L HA -0.241 4.099 4.340 -0.000 0.000 0.422 106 L C 1.487 178.148 176.870 -0.348 0.000 1.149 106 L CA 0.427 55.118 54.840 -0.249 0.000 0.972 106 L CB -2.321 39.588 42.059 -0.250 0.000 2.059 106 L HN 0.691 nan 8.230 nan 0.000 0.870 107 G N -0.827 107.783 108.800 -0.316 0.000 2.162 107 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.260 107 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.260 107 G C 0.502 175.114 174.900 -0.481 0.000 0.976 107 G CA 0.725 45.621 45.100 -0.340 0.000 0.655 107 G HN 1.088 nan 8.290 nan 0.000 0.533 108 V N -2.227 117.310 119.914 -0.627 0.000 3.477 108 V HA 0.683 4.803 4.120 -0.000 0.000 0.297 108 V C 0.784 176.493 176.094 -0.640 0.000 1.433 108 V CA 1.130 62.909 62.300 -0.868 0.000 1.052 108 V CB 0.192 31.062 31.823 -1.588 0.000 0.895 108 V HN 1.408 nan 8.190 nan 0.000 0.438 109 S N 0.717 116.181 115.700 -0.392 0.000 2.740 109 S HA 0.717 5.187 4.470 -0.000 0.000 0.300 109 S C -0.810 173.718 174.600 -0.120 0.000 1.147 109 S CA -0.139 57.956 58.200 -0.175 0.000 0.871 109 S CB 2.049 65.169 63.200 -0.132 0.000 1.173 109 S HN 0.496 nan 8.310 nan 0.000 0.510 110 D N -0.154 120.214 120.400 -0.054 0.000 2.506 110 D HA 0.370 5.010 4.640 -0.000 0.000 0.272 110 D C 1.122 177.430 176.300 0.012 0.000 1.214 110 D CA -0.456 53.532 54.000 -0.021 0.000 1.067 110 D CB -0.776 40.026 40.800 0.004 0.000 1.117 110 D HN 0.399 nan 8.370 nan 0.000 0.578 111 T N -0.713 113.871 114.554 0.050 0.000 2.737 111 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 111 T C 1.375 176.206 174.700 0.217 0.000 1.040 111 T CA 1.223 63.392 62.100 0.115 0.000 1.142 111 T CB -0.154 68.758 68.868 0.074 0.000 0.861 111 T HN 0.313 nan 8.240 nan 0.000 0.456 112 K N 0.384 120.876 120.400 0.153 0.000 2.486 112 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 112 K C 1.678 178.403 176.600 0.208 0.000 1.033 112 K CA 0.651 57.060 56.287 0.203 0.000 1.004 112 K CB -0.348 32.215 32.500 0.105 0.000 0.798 112 K HN 0.524 nan 8.250 nan 0.000 0.495 113 G N 0.652 109.449 108.800 -0.004 0.000 2.141 113 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 113 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 113 G C 0.238 175.072 174.900 -0.110 0.000 0.982 113 G CA 0.279 45.169 45.100 -0.350 0.000 0.662 113 G HN 0.557 nan 8.290 nan 0.000 0.527 114 A N -0.522 122.292 122.820 -0.011 0.000 2.293 114 A HA 1.032 5.352 4.320 -0.000 0.000 0.302 114 A C 0.759 178.405 177.584 0.103 0.000 1.119 114 A CA 0.604 52.661 52.037 0.034 0.000 0.823 114 A CB 1.595 20.605 19.000 0.016 0.000 1.097 114 A HN 2.060 nan 8.150 nan 0.000 0.491 115 G N -0.903 107.998 108.800 0.170 0.000 2.495 115 G HA2 0.458 4.418 3.960 -0.000 0.000 0.294 115 G HA3 0.458 4.418 3.960 -0.000 0.000 0.294 115 G C -1.554 173.509 174.900 0.272 0.000 1.397 115 G CA -0.651 44.624 45.100 0.292 0.000 0.790 115 G HN 0.974 nan 8.290 nan 0.000 0.486 116 H N -0.039 119.168 119.070 0.229 0.000 2.683 116 H HA 0.612 5.168 4.556 -0.000 0.000 0.270 116 H C -0.705 174.759 175.328 0.227 0.000 1.201 116 H CA -0.851 55.261 56.048 0.106 0.000 1.277 116 H CB 0.086 29.888 29.762 0.067 0.000 1.400 116 H HN 0.566 nan 8.280 nan 0.000 0.504 117 F N 1.605 121.627 119.950 0.120 0.000 2.842 117 F HA 0.514 5.041 4.527 0.000 0.000 0.319 117 F C -2.516 173.284 175.800 0.001 0.000 1.159 117 F CA -1.080 56.931 58.000 0.018 0.000 0.902 117 F CB 0.550 39.557 39.000 0.011 0.000 1.311 117 F HN -0.018 nan 8.300 nan 0.000 0.453 118 V N 0.915 120.839 119.914 0.017 0.000 2.709 118 V HA 0.979 5.099 4.120 -0.000 0.000 0.308 118 V C -0.113 176.057 176.094 0.127 0.000 1.062 118 V CA 0.038 62.295 62.300 -0.071 0.000 0.901 118 V CB 1.375 33.145 31.823 -0.088 0.000 1.003 118 V HN 1.439 nan 8.190 nan 0.000 0.425 119 G N 2.231 111.122 108.800 0.152 0.000 2.559 119 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 119 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 119 G C -2.086 172.920 174.900 0.177 0.000 1.424 119 G CA -0.481 44.727 45.100 0.181 0.000 0.786 119 G HN 0.548 nan 8.290 nan 0.000 0.485 120 V N 1.203 121.252 119.914 0.225 0.000 2.378 120 V HA 0.472 4.592 4.120 -0.000 0.000 0.288 120 V C -0.105 175.952 176.094 -0.061 0.000 1.016 120 V CA -0.688 61.686 62.300 0.124 0.000 0.840 120 V CB 0.978 32.993 31.823 0.320 0.000 0.994 120 V HN 0.919 nan 8.190 nan 0.000 0.431 121 E N 4.016 124.070 120.200 -0.244 0.000 2.214 121 E HA 0.673 5.023 4.350 -0.000 0.000 0.274 121 E C -1.563 174.628 176.600 -0.681 0.000 0.977 121 E CA -0.721 55.509 56.400 -0.283 0.000 0.827 121 E CB 1.732 31.370 29.700 -0.104 0.000 1.130 121 E HN 0.424 nan 8.360 nan 0.000 0.394 122 F N 1.520 121.416 119.950 -0.090 0.000 2.451 122 F HA 0.224 4.751 4.527 -0.000 0.000 0.367 122 F C -0.300 175.507 175.800 0.011 0.000 1.100 122 F CA -0.932 57.002 58.000 -0.111 0.000 1.171 122 F CB 1.140 39.991 39.000 -0.249 0.000 1.405 122 F HN 0.435 nan 8.300 nan 0.000 0.482 123 D N 1.662 122.045 120.400 -0.028 0.000 2.280 123 D HA 0.142 4.782 4.640 -0.000 0.000 0.243 123 D C 0.867 177.214 176.300 0.078 0.000 1.129 123 D CA 0.123 54.078 54.000 -0.076 0.000 0.848 123 D CB 1.493 42.021 40.800 -0.453 0.000 1.107 123 D HN 0.527 nan 8.370 nan 0.000 0.471 124 T N 1.088 115.764 114.554 0.203 0.000 3.174 124 T HA 0.194 4.544 4.350 -0.000 0.000 0.269 124 T C -0.145 174.714 174.700 0.265 0.000 1.017 124 T CA -0.468 61.767 62.100 0.225 0.000 0.899 124 T CB -0.369 68.634 68.868 0.226 0.000 1.077 124 T HN 0.325 nan 8.240 nan 0.000 0.552 125 Y N 0.526 120.916 120.300 0.149 0.000 2.482 125 Y HA 0.558 5.108 4.550 -0.000 0.000 0.334 125 Y C -0.927 175.080 175.900 0.178 0.000 1.091 125 Y CA -1.200 56.986 58.100 0.142 0.000 1.027 125 Y CB 2.189 40.720 38.460 0.120 0.000 1.306 125 Y HN 0.029 nan 8.280 nan 0.000 0.446 126 S N 4.470 119.909 115.700 -0.435 0.000 2.411 126 S HA 0.327 4.797 4.470 -0.000 0.000 0.304 126 S C -1.054 173.558 174.600 0.019 0.000 1.098 126 S CA -0.458 57.668 58.200 -0.123 0.000 1.068 126 S CB -0.853 62.243 63.200 -0.174 0.000 1.032 126 S HN 0.654 nan 8.310 nan 0.000 0.511 127 N N 2.660 121.503 118.700 0.239 0.000 2.437 127 N HA 0.142 4.882 4.740 -0.000 0.000 0.243 127 N C 1.173 176.709 175.510 0.044 0.000 1.041 127 N CA -0.279 52.887 53.050 0.194 0.000 0.940 127 N CB 1.357 39.973 38.487 0.215 0.000 1.133 127 N HN 0.603 nan 8.380 nan 0.000 0.506 128 S N 1.732 117.430 115.700 -0.003 0.000 2.399 128 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 128 S C 1.545 176.095 174.600 -0.084 0.000 1.022 128 S CA 0.775 58.957 58.200 -0.030 0.000 0.983 128 S CB -0.194 62.991 63.200 -0.025 0.000 0.803 128 S HN 0.703 nan 8.310 nan 0.000 0.480 129 E N 0.600 120.668 120.200 -0.220 0.000 2.401 129 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 129 E C 0.178 176.597 176.600 -0.302 0.000 1.023 129 E CA 0.892 57.090 56.400 -0.337 0.000 0.859 129 E CB -0.474 28.900 29.700 -0.543 0.000 0.780 129 E HN 0.768 nan 8.360 nan 0.000 0.523 130 Y N 0.762 121.094 120.300 0.054 0.000 2.706 130 Y HA 0.314 4.864 4.550 -0.000 0.000 0.255 130 Y C 0.067 175.992 175.900 0.041 0.000 1.163 130 Y CA -1.363 56.769 58.100 0.053 0.000 1.174 130 Y CB -0.209 38.294 38.460 0.073 0.000 1.200 130 Y HN -0.098 nan 8.280 nan 0.000 0.544 131 N N 1.029 119.799 118.700 0.116 0.000 2.721 131 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 131 N C -0.933 174.601 175.510 0.039 0.000 1.072 131 N CA 1.074 54.160 53.050 0.060 0.000 0.710 131 N CB -0.727 37.792 38.487 0.053 0.000 0.993 131 N HN 0.396 nan 8.380 nan 0.000 0.547 132 D N 0.993 121.429 120.400 0.058 0.000 2.423 132 D HA 0.154 4.794 4.640 -0.000 0.000 0.238 132 D C -1.414 174.809 176.300 -0.128 0.000 1.142 132 D CA -0.479 53.509 54.000 -0.020 0.000 0.884 132 D CB 0.517 41.382 40.800 0.108 0.000 1.199 132 D HN 0.199 nan 8.370 nan 0.000 0.438 133 P HA 0.096 nan 4.420 nan 0.000 0.274 133 P C -1.996 175.234 177.300 -0.116 0.000 1.260 133 P CA -0.901 62.076 63.100 -0.206 0.000 0.793 133 P CB 0.163 31.701 31.700 -0.270 0.000 1.048 134 P HA -0.054 nan 4.420 nan 0.000 0.223 134 P C 0.681 177.980 177.300 -0.002 0.000 1.151 134 P CA 1.320 64.401 63.100 -0.032 0.000 0.787 134 P CB -0.018 31.667 31.700 -0.024 0.000 0.788 135 T N -3.548 111.034 114.554 0.047 0.000 2.905 135 T HA 0.356 4.706 4.350 -0.000 0.000 0.283 135 T C -0.224 174.632 174.700 0.260 0.000 1.031 135 T CA -0.845 61.315 62.100 0.101 0.000 1.002 135 T CB 0.794 69.711 68.868 0.082 0.000 1.200 135 T HN -0.281 nan 8.240 nan 0.000 0.560 136 D N 1.974 122.504 120.400 0.218 0.000 2.449 136 D HA 0.271 4.911 4.640 -0.000 0.000 0.236 136 D C 0.337 176.910 176.300 0.455 0.000 1.149 136 D CA 0.862 55.033 54.000 0.285 0.000 0.878 136 D CB 0.115 40.988 40.800 0.122 0.000 1.198 136 D HN 0.832 nan 8.370 nan 0.000 0.446 137 H N -2.605 116.700 119.070 0.393 0.000 3.003 137 H HA 0.466 5.022 4.556 -0.000 0.000 0.327 137 H C -1.592 173.898 175.328 0.271 0.000 1.353 137 H CA -0.943 55.319 56.048 0.357 0.000 1.142 137 H CB -0.024 29.853 29.762 0.191 0.000 1.864 137 H HN 0.090 nan 8.280 nan 0.000 0.529 138 V N 0.562 120.558 119.914 0.137 0.000 2.483 138 V HA 0.694 4.814 4.120 -0.000 0.000 0.295 138 V C 0.572 176.643 176.094 -0.038 0.000 1.035 138 V CA 0.123 62.295 62.300 -0.212 0.000 0.896 138 V CB 1.433 33.057 31.823 -0.331 0.000 0.986 138 V HN 1.035 nan 8.190 nan 0.000 0.447 139 G N 3.871 112.606 108.800 -0.109 0.000 2.612 139 G HA2 0.679 4.639 3.960 -0.000 0.000 0.298 139 G HA3 0.679 4.639 3.960 -0.000 0.000 0.298 139 G C -1.393 173.500 174.900 -0.011 0.000 1.336 139 G CA -0.607 44.509 45.100 0.026 0.000 0.953 139 G HN 0.400 nan 8.290 nan 0.000 0.482 140 I N 1.948 122.536 120.570 0.030 0.000 2.312 140 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 140 I C -0.904 175.233 176.117 0.033 0.000 1.008 140 I CA -0.822 60.503 61.300 0.042 0.000 1.226 140 I CB 1.248 39.278 38.000 0.050 0.000 1.371 140 I HN 0.281 nan 8.210 nan 0.000 0.468 141 D N 6.043 126.466 120.400 0.037 0.000 2.278 141 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 141 D C -0.435 175.768 176.300 -0.160 0.000 1.052 141 D CA -0.205 53.789 54.000 -0.009 0.000 0.834 141 D CB 2.815 43.695 40.800 0.133 0.000 1.194 141 D HN 0.068 nan 8.370 nan 0.000 0.481 142 V N 3.785 123.553 119.914 -0.244 0.000 2.357 142 V HA 0.212 4.332 4.120 -0.000 0.000 0.281 142 V C 0.157 175.980 176.094 -0.451 0.000 1.015 142 V CA -0.844 61.261 62.300 -0.325 0.000 0.827 142 V CB 0.783 32.507 31.823 -0.166 0.000 1.018 142 V HN 0.545 nan 8.190 nan 0.000 0.432 143 N N 1.687 119.888 118.700 -0.833 0.000 2.753 143 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 143 N C 0.033 175.288 175.510 -0.424 0.000 1.097 143 N CA 1.655 54.299 53.050 -0.677 0.000 0.786 143 N CB -0.695 37.615 38.487 -0.295 0.000 1.137 143 N HN 0.844 nan 8.380 nan 0.000 0.566 144 S N -1.540 113.906 115.700 -0.425 0.000 2.558 144 S HA 0.429 4.899 4.470 -0.000 0.000 0.277 144 S C 0.492 175.129 174.600 0.062 0.000 1.143 144 S CA -0.187 57.977 58.200 -0.060 0.000 0.865 144 S CB 1.211 64.369 63.200 -0.069 0.000 1.102 144 S HN 0.277 nan 8.310 nan 0.000 0.454 145 V N 0.124 120.055 119.914 0.028 0.000 3.623 145 V HA 0.382 4.502 4.120 -0.000 0.000 0.271 145 V C 0.592 176.694 176.094 0.012 0.000 1.248 145 V CA 0.653 62.949 62.300 -0.007 0.000 1.156 145 V CB -0.363 31.337 31.823 -0.206 0.000 0.870 145 V HN 0.759 nan 8.190 nan 0.000 0.453 146 D N 2.240 122.651 120.400 0.019 0.000 2.517 146 D HA 0.179 4.819 4.640 -0.000 0.000 0.220 146 D C 0.260 176.587 176.300 0.046 0.000 1.158 146 D CA 0.249 54.295 54.000 0.077 0.000 0.992 146 D CB 0.335 41.184 40.800 0.082 0.000 1.058 146 D HN 0.434 nan 8.370 nan 0.000 0.516 147 S N 1.303 117.042 115.700 0.064 0.000 2.571 147 S HA -0.064 4.406 4.470 -0.000 0.000 0.298 147 S C 1.840 176.454 174.600 0.024 0.000 1.280 147 S CA -0.574 57.656 58.200 0.049 0.000 1.052 147 S CB 1.479 64.730 63.200 0.084 0.000 0.799 147 S HN 0.338 nan 8.310 nan 0.000 0.501 148 V N 2.635 122.555 119.914 0.009 0.000 2.809 148 V HA 0.046 4.166 4.120 -0.000 0.000 0.256 148 V C 0.942 177.045 176.094 0.014 0.000 1.080 148 V CA 1.495 63.796 62.300 0.002 0.000 1.102 148 V CB -0.593 31.226 31.823 -0.007 0.000 0.705 148 V HN 0.797 nan 8.190 nan 0.000 0.475 149 K N -0.455 119.960 120.400 0.026 0.000 2.598 149 K HA 0.451 4.771 4.320 -0.000 0.000 0.271 149 K C -1.023 175.606 176.600 0.049 0.000 0.947 149 K CA -0.136 56.170 56.287 0.031 0.000 0.854 149 K CB 2.223 34.741 32.500 0.030 0.000 1.401 149 K HN 0.166 nan 8.250 nan 0.000 0.415 150 T N -1.393 113.191 114.554 0.052 0.000 2.841 150 T HA 0.683 5.033 4.350 -0.000 0.000 0.296 150 T C -1.528 173.225 174.700 0.089 0.000 1.166 150 T CA -0.763 61.391 62.100 0.090 0.000 1.007 150 T CB 1.715 70.632 68.868 0.083 0.000 1.253 150 T HN 0.360 nan 8.240 nan 0.000 0.511 151 V N 1.469 121.465 119.914 0.137 0.000 2.808 151 V HA 0.661 4.780 4.120 -0.000 0.000 0.308 151 V C -2.926 173.302 176.094 0.224 0.000 1.099 151 V CA -2.370 60.014 62.300 0.141 0.000 0.920 151 V CB 2.300 34.194 31.823 0.118 0.000 1.014 151 V HN 0.891 nan 8.190 nan 0.000 0.425 152 P HA 0.244 nan 4.420 nan 0.000 0.268 152 P C -1.544 175.969 177.300 0.355 0.000 1.204 152 P CA 0.521 63.768 63.100 0.245 0.000 0.768 152 P CB 0.308 32.100 31.700 0.154 0.000 0.842 153 W N 3.428 124.818 121.300 0.149 0.000 2.961 153 W HA 0.550 5.210 4.660 -0.000 0.000 0.368 153 W C -1.884 174.719 176.519 0.139 0.000 1.213 153 W CA -0.429 57.005 57.345 0.149 0.000 1.173 153 W CB 1.347 30.919 29.460 0.187 0.000 1.487 153 W HN 0.169 nan 8.180 nan 0.000 0.585 154 N N 1.400 119.560 118.700 -0.901 0.000 2.454 154 N HA 0.349 5.089 4.740 -0.000 0.000 0.291 154 N C -1.977 172.755 175.510 -1.297 0.000 1.079 154 N CA -0.325 52.264 53.050 -0.768 0.000 0.893 154 N CB 2.209 40.470 38.487 -0.376 0.000 1.512 154 N HN 0.333 nan 8.380 nan 0.000 0.497 155 S N 2.780 117.946 115.700 -0.889 0.000 2.411 155 S HA 0.390 4.860 4.470 -0.000 0.000 0.294 155 S C -0.640 173.801 174.600 -0.265 0.000 1.115 155 S CA -0.509 57.313 58.200 -0.630 0.000 1.071 155 S CB -0.028 63.064 63.200 -0.179 0.000 0.967 155 S HN 0.342 nan 8.310 nan 0.000 0.488 156 V N 5.600 125.397 119.914 -0.195 0.000 2.385 156 V HA 0.287 4.407 4.120 -0.000 0.000 0.269 156 V C 0.762 176.840 176.094 -0.027 0.000 1.043 156 V CA -0.610 61.633 62.300 -0.095 0.000 0.906 156 V CB 1.166 32.939 31.823 -0.083 0.000 0.995 156 V HN 0.932 nan 8.190 nan 0.000 0.467 157 S N 4.557 120.248 115.700 -0.015 0.000 2.575 157 S HA 0.325 4.795 4.470 -0.000 0.000 0.295 157 S C 1.435 176.040 174.600 0.008 0.000 1.267 157 S CA 0.877 59.081 58.200 0.006 0.000 1.074 157 S CB -0.221 62.981 63.200 0.003 0.000 0.829 157 S HN 1.842 nan 8.310 nan 0.000 0.497 158 G N 2.972 111.784 108.800 0.020 0.000 2.205 158 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.261 158 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.261 158 G C 0.268 175.176 174.900 0.014 0.000 0.980 158 G CA 0.151 45.261 45.100 0.017 0.000 0.632 158 G HN 1.485 nan 8.290 nan 0.000 0.533 159 A N -0.062 122.765 122.820 0.011 0.000 2.354 159 A HA 0.717 5.037 4.320 -0.000 0.000 0.269 159 A C 0.465 178.037 177.584 -0.021 0.000 1.109 159 A CA 0.148 52.182 52.037 -0.005 0.000 0.800 159 A CB 1.196 20.189 19.000 -0.012 0.000 1.045 159 A HN 1.103 nan 8.150 nan 0.000 0.489 160 V N 3.050 122.935 119.914 -0.047 0.000 2.432 160 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 160 V C -0.003 175.982 176.094 -0.182 0.000 1.043 160 V CA -0.241 61.999 62.300 -0.100 0.000 0.925 160 V CB 1.120 32.906 31.823 -0.062 0.000 0.985 160 V HN 0.589 nan 8.190 nan 0.000 0.466 161 V N 5.783 125.451 119.914 -0.410 0.000 2.459 161 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 161 V C -0.001 175.779 176.094 -0.523 0.000 1.029 161 V CA -0.976 61.011 62.300 -0.521 0.000 0.874 161 V CB 1.775 33.040 31.823 -0.930 0.000 0.985 161 V HN 0.818 nan 8.190 nan 0.000 0.438 162 K N 3.447 123.666 120.400 -0.301 0.000 2.206 162 K HA 0.764 5.084 4.320 -0.000 0.000 0.264 162 K C -1.243 175.186 176.600 -0.285 0.000 0.967 162 K CA -0.558 55.581 56.287 -0.247 0.000 0.844 162 K CB 2.147 34.566 32.500 -0.136 0.000 1.099 162 K HN 0.443 nan 8.250 nan 0.000 0.441 163 V N 2.043 121.696 119.914 -0.435 0.000 2.656 163 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 163 V C -0.502 175.297 176.094 -0.491 0.000 1.051 163 V CA -0.766 61.225 62.300 -0.515 0.000 0.893 163 V CB 2.178 33.459 31.823 -0.902 0.000 0.999 163 V HN 0.777 nan 8.190 nan 0.000 0.426 164 T N 3.523 117.932 114.554 -0.243 0.000 2.841 164 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 164 T C -0.759 173.925 174.700 -0.028 0.000 0.991 164 T CA -0.412 61.611 62.100 -0.129 0.000 0.966 164 T CB 1.707 70.536 68.868 -0.065 0.000 0.962 164 T HN 0.383 nan 8.240 nan 0.000 0.438 165 V N 4.679 124.626 119.914 0.055 0.000 2.588 165 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 165 V C -0.553 175.644 176.094 0.172 0.000 1.042 165 V CA -0.802 61.610 62.300 0.187 0.000 0.877 165 V CB 1.787 33.847 31.823 0.396 0.000 0.996 165 V HN 0.805 nan 8.190 nan 0.000 0.425 166 I N 4.562 125.176 120.570 0.074 0.000 2.436 166 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 166 I C -1.517 174.502 176.117 -0.162 0.000 1.010 166 I CA -0.762 60.504 61.300 -0.056 0.000 1.098 166 I CB 2.015 39.980 38.000 -0.060 0.000 1.266 166 I HN 0.628 nan 8.210 nan 0.000 0.434 167 Y N 5.464 125.399 120.300 -0.608 0.000 2.328 167 Y HA 0.380 4.930 4.550 -0.000 0.000 0.333 167 Y C -0.738 174.944 175.900 -0.363 0.000 0.958 167 Y CA -1.009 56.719 58.100 -0.620 0.000 1.167 167 Y CB 1.315 39.027 38.460 -1.247 0.000 1.151 167 Y HN 0.518 nan 8.280 nan 0.000 0.470 168 D N 3.156 123.074 120.400 -0.804 0.000 2.373 168 D HA 0.167 4.807 4.640 -0.000 0.000 0.227 168 D C 0.885 176.733 176.300 -0.754 0.000 1.091 168 D CA 0.156 53.817 54.000 -0.565 0.000 0.840 168 D CB 1.298 41.895 40.800 -0.339 0.000 1.060 168 D HN 0.560 nan 8.370 nan 0.000 0.502 169 S N 2.310 117.723 115.700 -0.478 0.000 2.382 169 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 169 S C 1.996 176.491 174.600 -0.174 0.000 1.027 169 S CA 1.321 59.362 58.200 -0.265 0.000 0.991 169 S CB -0.395 62.809 63.200 0.007 0.000 0.823 169 S HN 0.371 nan 8.310 nan 0.000 0.469 170 S N 1.956 117.567 115.700 -0.148 0.000 2.353 170 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 170 S C 2.115 176.651 174.600 -0.106 0.000 1.035 170 S CA 2.305 60.447 58.200 -0.097 0.000 1.025 170 S CB -1.226 61.926 63.200 -0.081 0.000 0.902 170 S HN 0.921 nan 8.310 nan 0.000 0.440 171 T N -1.610 112.855 114.554 -0.147 0.000 3.100 171 T HA 0.284 4.634 4.350 -0.000 0.000 0.253 171 T C 0.574 175.194 174.700 -0.133 0.000 1.118 171 T CA 0.401 62.428 62.100 -0.121 0.000 1.058 171 T CB -0.431 68.368 68.868 -0.115 0.000 0.953 171 T HN 0.567 nan 8.240 nan 0.000 0.515 172 K N 0.885 121.151 120.400 -0.223 0.000 3.160 172 K HA -0.128 4.192 4.320 -0.000 0.000 0.280 172 K C -0.615 175.919 176.600 -0.109 0.000 1.154 172 K CA 0.748 56.936 56.287 -0.165 0.000 0.822 172 K CB -2.460 30.054 32.500 0.024 0.000 1.239 172 K HN 0.455 nan 8.250 nan 0.000 0.489 173 T N 1.320 115.721 114.554 -0.256 0.000 2.771 173 T HA 0.384 4.734 4.350 -0.000 0.000 0.291 173 T C -0.274 174.398 174.700 -0.046 0.000 0.954 173 T CA -0.630 61.409 62.100 -0.102 0.000 1.045 173 T CB 1.111 69.918 68.868 -0.102 0.000 0.917 173 T HN 0.164 nan 8.240 nan 0.000 0.484 174 L N 3.988 125.304 121.223 0.154 0.000 2.262 174 L HA 0.532 4.872 4.340 -0.000 0.000 0.288 174 L C -0.307 176.641 176.870 0.130 0.000 1.035 174 L CA 0.106 55.092 54.840 0.243 0.000 0.820 174 L CB 0.798 43.034 42.059 0.295 0.000 1.204 174 L HN 0.509 nan 8.230 nan 0.000 0.424 175 S N 3.623 119.377 115.700 0.090 0.000 2.472 175 S HA 0.799 5.269 4.470 -0.000 0.000 0.303 175 S C -0.801 173.859 174.600 0.100 0.000 1.099 175 S CA -0.571 57.670 58.200 0.069 0.000 1.077 175 S CB 1.793 65.006 63.200 0.021 0.000 1.031 175 S HN 0.384 nan 8.310 nan 0.000 0.487 176 V N 2.097 122.067 119.914 0.094 0.000 2.588 176 V HA 0.806 4.926 4.120 -0.000 0.000 0.304 176 V C -0.295 175.838 176.094 0.065 0.000 1.042 176 V CA -0.796 61.568 62.300 0.106 0.000 0.877 176 V CB 1.570 33.474 31.823 0.135 0.000 0.996 176 V HN 0.957 nan 8.190 nan 0.000 0.425 177 A N 4.455 127.300 122.820 0.043 0.000 2.291 177 A HA 0.824 5.144 4.320 -0.000 0.000 0.311 177 A C -0.840 176.750 177.584 0.011 0.000 1.224 177 A CA -0.505 51.547 52.037 0.025 0.000 0.821 177 A CB 1.292 20.297 19.000 0.007 0.000 1.172 177 A HN 0.694 nan 8.150 nan 0.000 0.494 178 V N 2.777 122.711 119.914 0.034 0.000 2.357 178 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 178 V C 0.178 176.310 176.094 0.064 0.000 1.018 178 V CA -0.278 62.040 62.300 0.029 0.000 0.841 178 V CB 1.476 33.306 31.823 0.012 0.000 0.991 178 V HN 0.846 nan 8.190 nan 0.000 0.437 179 T N 5.469 120.036 114.554 0.021 0.000 2.762 179 T HA 0.302 4.652 4.350 -0.000 0.000 0.303 179 T C 0.386 175.128 174.700 0.070 0.000 0.977 179 T CA -0.377 61.747 62.100 0.040 0.000 0.961 179 T CB 0.009 68.873 68.868 -0.008 0.000 0.944 179 T HN 0.600 nan 8.240 nan 0.000 0.481 180 N N 2.250 121.036 118.700 0.143 0.000 2.294 180 N HA 0.030 4.770 4.740 -0.000 0.000 0.248 180 N C 1.181 176.726 175.510 0.059 0.000 1.300 180 N CA -0.333 52.810 53.050 0.155 0.000 0.925 180 N CB 0.627 39.219 38.487 0.174 0.000 1.188 180 N HN 0.560 nan 8.380 nan 0.000 0.512 181 D N 0.020 120.442 120.400 0.036 0.000 2.103 181 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 181 D C 1.374 177.679 176.300 0.008 0.000 0.978 181 D CA 1.223 55.227 54.000 0.006 0.000 0.829 181 D CB -0.171 40.624 40.800 -0.009 0.000 0.981 181 D HN 0.698 nan 8.370 nan 0.000 0.464 182 N N -1.433 117.274 118.700 0.012 0.000 2.573 182 N HA -0.051 4.689 4.740 -0.000 0.000 0.187 182 N C 1.351 176.872 175.510 0.018 0.000 1.107 182 N CA 0.827 53.884 53.050 0.011 0.000 0.918 182 N CB 0.204 38.697 38.487 0.010 0.000 0.966 182 N HN 0.270 nan 8.380 nan 0.000 0.448 183 G N 0.108 108.923 108.800 0.025 0.000 2.232 183 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 183 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 183 G C -0.510 174.412 174.900 0.037 0.000 0.996 183 G CA 0.125 45.240 45.100 0.025 0.000 0.626 183 G HN 0.426 nan 8.290 nan 0.000 0.509 184 D N 1.084 121.514 120.400 0.050 0.000 2.362 184 D HA 0.522 5.162 4.640 -0.000 0.000 0.242 184 D C 0.874 177.226 176.300 0.086 0.000 1.132 184 D CA 0.359 54.397 54.000 0.064 0.000 0.907 184 D CB 1.087 41.931 40.800 0.073 0.000 1.195 184 D HN 0.649 nan 8.370 nan 0.000 0.429 185 I N -2.083 118.536 120.570 0.081 0.000 2.562 185 I HA 0.551 4.721 4.170 -0.000 0.000 0.301 185 I C -0.064 176.121 176.117 0.113 0.000 1.003 185 I CA -0.502 60.851 61.300 0.088 0.000 1.127 185 I CB 1.874 39.907 38.000 0.055 0.000 1.304 185 I HN -0.026 nan 8.210 nan 0.000 0.446 186 T N 2.977 117.609 114.554 0.130 0.000 2.848 186 T HA 0.740 5.090 4.350 -0.000 0.000 0.285 186 T C -0.297 174.456 174.700 0.088 0.000 0.995 186 T CA -0.629 61.556 62.100 0.141 0.000 0.970 186 T CB 1.592 70.602 68.868 0.237 0.000 0.976 186 T HN 0.976 nan 8.240 nan 0.000 0.441 187 T N 0.380 114.979 114.554 0.076 0.000 2.906 187 T HA 0.862 5.212 4.350 -0.000 0.000 0.295 187 T C -0.836 173.896 174.700 0.054 0.000 1.075 187 T CA -0.909 61.225 62.100 0.056 0.000 1.005 187 T CB 1.740 70.636 68.868 0.046 0.000 1.136 187 T HN 0.695 nan 8.240 nan 0.000 0.498 188 I N 0.567 121.166 120.570 0.048 0.000 2.743 188 I HA 0.673 4.842 4.170 -0.000 0.000 0.292 188 I C -1.735 174.413 176.117 0.051 0.000 1.343 188 I CA -0.804 60.524 61.300 0.047 0.000 1.038 188 I CB 1.606 39.630 38.000 0.039 0.000 1.311 188 I HN 1.205 nan 8.210 nan 0.000 0.426 189 A N 5.385 128.233 122.820 0.046 0.000 2.475 189 A HA 0.884 5.204 4.320 -0.000 0.000 0.301 189 A C -1.448 176.164 177.584 0.047 0.000 1.059 189 A CA -0.452 51.615 52.037 0.049 0.000 0.710 189 A CB 2.087 21.107 19.000 0.032 0.000 1.288 189 A HN 0.617 nan 8.150 nan 0.000 0.408 190 Q N 0.589 120.424 119.800 0.058 0.000 2.352 190 Q HA 0.499 4.839 4.340 -0.000 0.000 0.270 190 Q C -1.937 174.102 176.000 0.065 0.000 1.006 190 Q CA -0.415 55.419 55.803 0.053 0.000 0.880 190 Q CB 2.043 30.813 28.738 0.054 0.000 1.392 190 Q HN 0.741 nan 8.270 nan 0.000 0.401 191 V N 3.852 123.792 119.914 0.044 0.000 2.470 191 V HA 0.423 4.543 4.120 -0.000 0.000 0.276 191 V C -0.494 175.642 176.094 0.069 0.000 1.040 191 V CA -0.066 62.264 62.300 0.049 0.000 1.008 191 V CB 0.876 32.710 31.823 0.018 0.000 0.990 191 V HN 0.601 nan 8.190 nan 0.000 0.477 192 V N 4.332 124.325 119.914 0.132 0.000 2.524 192 V HA 0.303 4.423 4.120 -0.000 0.000 0.297 192 V C -0.304 175.879 176.094 0.148 0.000 1.035 192 V CA -0.752 61.614 62.300 0.109 0.000 0.867 192 V CB 1.972 33.853 31.823 0.096 0.000 1.004 192 V HN 0.811 nan 8.190 nan 0.000 0.426 193 D N 4.410 124.846 120.400 0.061 0.000 2.470 193 D HA 0.239 4.879 4.640 -0.000 0.000 0.226 193 D C 1.186 177.477 176.300 -0.015 0.000 1.196 193 D CA 0.053 54.076 54.000 0.039 0.000 0.979 193 D CB 0.870 41.654 40.800 -0.026 0.000 1.059 193 D HN 0.490 nan 8.370 nan 0.000 0.515 194 L N 2.811 124.041 121.223 0.012 0.000 2.079 194 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 194 L C 2.431 179.228 176.870 -0.122 0.000 1.081 194 L CA 1.041 55.850 54.840 -0.051 0.000 0.752 194 L CB -0.272 41.741 42.059 -0.077 0.000 0.896 194 L HN 0.339 nan 8.230 nan 0.000 0.433 195 K N 0.417 120.647 120.400 -0.283 0.000 2.209 195 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 195 K C 1.936 178.123 176.600 -0.689 0.000 1.048 195 K CA 1.280 57.035 56.287 -0.886 0.000 0.940 195 K CB 0.026 32.045 32.500 -0.802 0.000 0.729 195 K HN 0.305 nan 8.250 nan 0.000 0.451 196 A N 0.325 122.949 122.820 -0.326 0.000 2.095 196 A HA 0.046 4.366 4.320 -0.000 0.000 0.212 196 A C 1.521 179.046 177.584 -0.099 0.000 1.162 196 A CA 0.508 52.422 52.037 -0.206 0.000 0.753 196 A CB 0.140 19.055 19.000 -0.142 0.000 0.840 196 A HN 0.090 nan 8.150 nan 0.000 0.468 197 K N -0.942 119.421 120.400 -0.061 0.000 2.348 197 K HA 0.410 4.730 4.320 -0.000 0.000 0.194 197 K C 0.014 176.704 176.600 0.150 0.000 1.052 197 K CA 0.335 56.629 56.287 0.011 0.000 1.004 197 K CB 0.258 32.742 32.500 -0.025 0.000 0.873 197 K HN 0.404 nan 8.250 nan 0.000 0.523 198 L N 1.744 123.056 121.223 0.148 0.000 2.309 198 L HA 0.412 4.752 4.340 -0.000 0.000 0.261 198 L C -2.393 174.726 176.870 0.414 0.000 1.021 198 L CA -2.270 52.700 54.840 0.218 0.000 0.823 198 L CB 2.471 44.585 42.059 0.091 0.000 1.366 198 L HN -0.150 nan 8.230 nan 0.000 0.423 199 P HA 0.128 nan 4.420 nan 0.000 0.275 199 P C -0.219 177.177 177.300 0.160 0.000 1.266 199 P CA -0.280 62.997 63.100 0.296 0.000 0.793 199 P CB 0.844 32.592 31.700 0.081 0.000 1.074 200 E N -0.162 119.781 120.200 -0.430 0.000 2.085 200 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 200 E C 0.483 176.877 176.600 -0.343 0.000 0.994 200 E CA 1.233 57.061 56.400 -0.955 0.000 0.801 200 E CB -0.090 29.019 29.700 -0.985 0.000 0.743 200 E HN 0.358 nan 8.360 nan 0.000 0.453 201 R N 0.607 120.993 120.500 -0.190 0.000 2.393 201 R HA 0.371 4.711 4.340 -0.000 0.000 0.310 201 R C -0.491 175.774 176.300 -0.058 0.000 0.968 201 R CA -0.461 55.588 56.100 -0.085 0.000 0.867 201 R CB 1.882 32.134 30.300 -0.081 0.000 1.124 201 R HN -0.042 nan 8.270 nan 0.000 0.450 202 V N -1.366 118.531 119.914 -0.029 0.000 3.165 202 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 202 V C -1.041 175.007 176.094 -0.076 0.000 1.267 202 V CA -1.121 61.119 62.300 -0.100 0.000 1.067 202 V CB 2.454 34.162 31.823 -0.192 0.000 1.082 202 V HN 0.609 nan 8.190 nan 0.000 0.451 203 K N 0.351 120.629 120.400 -0.204 0.000 2.426 203 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 203 K C -1.983 174.380 176.600 -0.396 0.000 0.941 203 K CA -0.343 55.855 56.287 -0.149 0.000 0.808 203 K CB 2.385 34.787 32.500 -0.162 0.000 1.265 203 K HN 0.577 nan 8.250 nan 0.000 0.432 204 F N 0.164 119.931 119.950 -0.304 0.000 2.470 204 F HA 0.710 5.237 4.527 -0.000 0.000 0.329 204 F C 0.896 176.401 175.800 -0.493 0.000 1.072 204 F CA -0.030 57.705 58.000 -0.442 0.000 0.989 204 F CB 2.231 41.128 39.000 -0.172 0.000 1.193 204 F HN 0.684 nan 8.300 nan 0.000 0.481 205 G N 0.724 109.016 108.800 -0.845 0.000 2.341 205 G HA2 0.524 4.484 3.960 -0.000 0.000 0.299 205 G HA3 0.524 4.484 3.960 -0.000 0.000 0.299 205 G C -2.291 171.940 174.900 -1.116 0.000 1.274 205 G CA -0.802 43.733 45.100 -0.943 0.000 0.853 205 G HN 0.280 nan 8.290 nan 0.000 0.493 206 F N 0.041 119.856 119.950 -0.226 0.000 2.576 206 F HA 0.834 5.361 4.527 -0.000 0.000 0.313 206 F C 0.438 176.251 175.800 0.022 0.000 1.078 206 F CA -0.785 57.160 58.000 -0.092 0.000 0.921 206 F CB 2.708 41.512 39.000 -0.326 0.000 1.232 206 F HN 0.548 nan 8.300 nan 0.000 0.459 207 S N 1.297 117.062 115.700 0.108 0.000 2.569 207 S HA 0.950 5.420 4.470 -0.000 0.000 0.280 207 S C -1.373 173.107 174.600 -0.201 0.000 1.111 207 S CA -0.289 57.841 58.200 -0.117 0.000 0.887 207 S CB 1.583 64.542 63.200 -0.402 0.000 1.095 207 S HN 1.077 nan 8.310 nan 0.000 0.476 208 A N 1.824 124.484 122.820 -0.266 0.000 2.587 208 A HA 0.940 5.260 4.320 -0.000 0.000 0.293 208 A C -0.620 176.737 177.584 -0.378 0.000 1.087 208 A CA -0.372 51.398 52.037 -0.445 0.000 0.692 208 A CB 1.480 20.085 19.000 -0.657 0.000 1.291 208 A HN 1.710 nan 8.150 nan 0.000 0.407 209 S N -0.682 114.776 115.700 -0.403 0.000 2.625 209 S HA 0.939 5.409 4.470 -0.000 0.000 0.271 209 S C -0.225 174.316 174.600 -0.099 0.000 1.161 209 S CA -0.180 57.895 58.200 -0.208 0.000 0.820 209 S CB 1.271 64.369 63.200 -0.170 0.000 1.137 209 S HN 2.307 nan 8.310 nan 0.000 0.470 210 G N -0.023 108.744 108.800 -0.056 0.000 2.708 210 G HA2 0.750 4.710 3.960 -0.000 0.000 0.289 210 G HA3 0.750 4.710 3.960 -0.000 0.000 0.289 210 G C -0.581 174.281 174.900 -0.062 0.000 1.416 210 G CA -0.164 44.919 45.100 -0.029 0.000 0.829 210 G HN 1.477 nan 8.290 nan 0.000 0.480 211 S N -1.103 114.555 115.700 -0.071 0.000 2.894 211 S HA 0.514 4.984 4.470 -0.000 0.000 0.298 211 S C 1.405 175.977 174.600 -0.047 0.000 1.054 211 S CA -0.218 57.943 58.200 -0.064 0.000 0.903 211 S CB 0.738 63.887 63.200 -0.085 0.000 1.356 211 S HN 0.783 nan 8.310 nan 0.000 0.626 212 L N 0.332 121.546 121.223 -0.016 0.000 2.023 212 L HA 0.236 4.576 4.340 -0.000 0.000 0.205 212 L C 2.062 179.005 176.870 0.121 0.000 1.073 212 L CA 1.908 56.767 54.840 0.031 0.000 0.745 212 L CB -0.955 41.124 42.059 0.034 0.000 0.900 212 L HN 0.892 nan 8.230 nan 0.000 0.435 213 G N -1.281 107.584 108.800 0.109 0.000 2.986 213 G HA2 0.165 4.125 3.960 -0.000 0.000 0.213 213 G HA3 0.165 4.125 3.960 -0.000 0.000 0.213 213 G C 0.585 175.612 174.900 0.212 0.000 1.156 213 G CA 0.377 45.602 45.100 0.209 0.000 0.763 213 G HN 0.466 nan 8.290 nan 0.000 0.547 214 G N 0.447 109.280 108.800 0.055 0.000 2.415 214 G HA2 0.640 4.600 3.960 -0.000 0.000 0.317 214 G HA3 0.640 4.600 3.960 -0.000 0.000 0.317 214 G C -0.614 174.273 174.900 -0.022 0.000 1.152 214 G CA -0.682 44.423 45.100 0.008 0.000 0.956 214 G HN 0.235 nan 8.290 nan 0.000 0.458 215 R N 1.516 122.011 120.500 -0.010 0.000 2.604 215 R HA 0.505 4.845 4.340 -0.000 0.000 0.270 215 R C -0.863 175.395 176.300 -0.071 0.000 1.052 215 R CA -0.853 55.178 56.100 -0.114 0.000 0.902 215 R CB 2.401 32.438 30.300 -0.437 0.000 1.233 215 R HN 0.783 nan 8.270 nan 0.000 0.455 216 Q N 1.915 121.631 119.800 -0.139 0.000 2.630 216 Q HA 0.471 4.811 4.340 -0.000 0.000 0.295 216 Q C -1.141 174.640 176.000 -0.364 0.000 0.944 216 Q CA -1.000 54.667 55.803 -0.226 0.000 0.766 216 Q CB 1.462 30.049 28.738 -0.252 0.000 1.471 216 Q HN 0.474 nan 8.270 nan 0.000 0.416 217 I N 1.880 122.290 120.570 -0.268 0.000 2.416 217 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 217 I C -0.739 175.210 176.117 -0.279 0.000 1.051 217 I CA -0.315 60.871 61.300 -0.189 0.000 1.375 217 I CB 0.297 38.252 38.000 -0.075 0.000 1.407 217 I HN 0.518 nan 8.210 nan 0.000 0.516 218 H N 6.705 125.774 119.070 -0.002 0.000 2.685 218 H HA 0.557 5.113 4.556 -0.000 0.000 0.307 218 H C -0.861 174.456 175.328 -0.017 0.000 1.017 218 H CA -0.460 55.582 56.048 -0.009 0.000 1.237 218 H CB 1.003 30.738 29.762 -0.045 0.000 1.409 218 H HN 0.389 nan 8.280 nan 0.000 0.488 219 L N 3.997 125.288 121.223 0.112 0.000 2.346 219 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 219 L C -0.624 176.273 176.870 0.045 0.000 1.006 219 L CA -0.933 53.947 54.840 0.067 0.000 0.817 219 L CB 1.860 43.965 42.059 0.076 0.000 1.272 219 L HN 0.508 nan 8.230 nan 0.000 0.421 220 I N 2.801 123.341 120.570 -0.050 0.000 2.330 220 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 220 I C 0.779 176.957 176.117 0.102 0.000 1.001 220 I CA -0.087 61.127 61.300 -0.142 0.000 1.193 220 I CB 1.547 39.257 38.000 -0.485 0.000 1.345 220 I HN 0.713 nan 8.210 nan 0.000 0.461 221 R N 3.034 123.645 120.500 0.185 0.000 2.146 221 R HA 0.143 4.483 4.340 -0.000 0.000 0.206 221 R C 0.296 176.801 176.300 0.343 0.000 1.049 221 R CA 0.395 56.652 56.100 0.261 0.000 1.029 221 R CB 0.345 30.734 30.300 0.147 0.000 0.949 221 R HN 0.761 nan 8.270 nan 0.000 0.471 222 S N -1.599 114.319 115.700 0.364 0.000 2.596 222 S HA 0.533 5.003 4.470 -0.000 0.000 0.270 222 S C -2.093 172.878 174.600 0.617 0.000 1.155 222 S CA -0.964 57.456 58.200 0.367 0.000 0.827 222 S CB 2.113 65.450 63.200 0.228 0.000 1.130 222 S HN 0.259 nan 8.310 nan 0.000 0.467 223 W N 2.087 123.645 121.300 0.429 0.000 3.889 223 W HA 0.575 5.235 4.660 -0.000 0.000 0.310 223 W C -1.290 175.565 176.519 0.560 0.000 1.167 223 W CA -0.344 57.350 57.345 0.582 0.000 1.299 223 W CB 1.170 31.095 29.460 0.775 0.000 1.214 223 W HN 1.176 nan 8.180 nan 0.000 0.451 224 S N 4.394 120.338 115.700 0.407 0.000 2.578 224 S HA 0.922 5.392 4.470 -0.000 0.000 0.301 224 S C -1.339 173.131 174.600 -0.216 0.000 1.091 224 S CA -0.556 57.656 58.200 0.019 0.000 1.032 224 S CB 2.780 66.001 63.200 0.036 0.000 1.064 224 S HN 0.738 nan 8.310 nan 0.000 0.508 225 F N 0.181 119.611 119.950 -0.866 0.000 2.672 225 F HA 0.590 5.117 4.527 -0.000 0.000 0.311 225 F C -1.639 173.672 175.800 -0.815 0.000 1.113 225 F CA -0.045 57.380 58.000 -0.958 0.000 0.996 225 F CB 1.714 39.695 39.000 -1.698 0.000 1.286 225 F HN 0.756 nan 8.300 nan 0.000 0.441 226 T N 3.464 117.422 114.554 -0.993 0.000 3.293 226 T HA 0.546 4.896 4.350 -0.000 0.000 0.320 226 T C -1.399 172.870 174.700 -0.718 0.000 0.995 226 T CA -0.756 60.957 62.100 -0.645 0.000 1.041 226 T CB 1.326 69.996 68.868 -0.331 0.000 1.058 226 T HN 0.727 nan 8.240 nan 0.000 0.453 227 S N 1.914 117.313 115.700 -0.502 0.000 2.526 227 S HA 0.863 5.333 4.470 -0.000 0.000 0.293 227 S C -0.696 173.887 174.600 -0.028 0.000 1.092 227 S CA -0.735 57.339 58.200 -0.210 0.000 0.980 227 S CB 1.956 65.093 63.200 -0.105 0.000 1.048 227 S HN 0.485 nan 8.310 nan 0.000 0.483 228 T N 3.152 117.726 114.554 0.033 0.000 2.879 228 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 228 T C -1.325 173.427 174.700 0.086 0.000 0.993 228 T CA -0.480 61.647 62.100 0.044 0.000 0.975 228 T CB 1.217 70.091 68.868 0.010 0.000 0.981 228 T HN 0.702 nan 8.240 nan 0.000 0.439 229 L N 4.627 125.903 121.223 0.089 0.000 2.305 229 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 229 L C -0.711 176.203 176.870 0.073 0.000 1.013 229 L CA -0.620 54.283 54.840 0.104 0.000 0.819 229 L CB 0.656 42.786 42.059 0.119 0.000 1.227 229 L HN 0.655 nan 8.230 nan 0.000 0.417 230 I N 5.398 126.010 120.570 0.070 0.000 2.517 230 I HA 0.162 4.332 4.170 -0.000 0.000 0.285 230 I C 0.941 177.091 176.117 0.054 0.000 1.106 230 I CA 0.270 61.600 61.300 0.051 0.000 1.402 230 I CB 0.627 38.654 38.000 0.044 0.000 1.399 230 I HN 0.861 nan 8.210 nan 0.000 0.535 231 T N 1.388 115.967 114.554 0.042 0.000 2.765 231 T HA 0.584 4.934 4.350 -0.000 0.000 0.251 231 T C 0.466 175.184 174.700 0.030 0.000 1.027 231 T CA 0.183 62.306 62.100 0.038 0.000 1.030 231 T CB 0.882 69.769 68.868 0.032 0.000 1.935 231 T HN 0.759 nan 8.240 nan 0.000 0.563 232 T N 0.000 114.569 114.554 0.025 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.112 62.100 0.020 0.000 1.349 232 T CB 0.000 68.878 68.868 0.017 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658