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 1v6m_1_C 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 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 E N 1.792 122.010 120.200 0.031 0.000 2.174 2 E HA 0.623 4.973 4.350 -0.000 0.000 0.282 2 E C -0.745 175.876 176.600 0.035 0.000 0.992 2 E CA -0.096 56.325 56.400 0.035 0.000 0.803 2 E CB 0.970 30.697 29.700 0.046 0.000 1.090 2 E HN 0.446 nan 8.360 nan 0.000 0.396 3 T N 3.446 118.014 114.554 0.024 0.000 2.848 3 T HA 0.359 4.709 4.350 -0.000 0.000 0.285 3 T C -0.883 173.831 174.700 0.022 0.000 0.995 3 T CA -0.572 61.534 62.100 0.010 0.000 0.970 3 T CB 1.444 70.300 68.868 -0.020 0.000 0.976 3 T HN 0.245 nan 8.240 nan 0.000 0.441 4 V N 3.599 123.532 119.914 0.033 0.000 2.417 4 V HA 0.795 4.915 4.120 -0.000 0.000 0.291 4 V C -0.180 175.907 176.094 -0.011 0.000 1.024 4 V CA -0.751 61.591 62.300 0.070 0.000 0.861 4 V CB 1.432 33.350 31.823 0.157 0.000 0.985 4 V HN 1.067 nan 8.190 nan 0.000 0.436 5 S N 4.781 120.454 115.700 -0.044 0.000 2.572 5 S HA 0.905 5.375 4.470 -0.000 0.000 0.274 5 S C -1.062 173.427 174.600 -0.186 0.000 1.150 5 S CA -0.727 57.340 58.200 -0.221 0.000 0.944 5 S CB 1.937 65.009 63.200 -0.214 0.000 1.071 5 S HN 0.948 nan 8.310 nan 0.000 0.479 6 F N -0.262 119.486 119.950 -0.336 0.000 2.662 6 F HA 0.887 5.413 4.527 -0.000 0.000 0.312 6 F C -1.148 174.309 175.800 -0.572 0.000 1.113 6 F CA -1.101 56.605 58.000 -0.490 0.000 0.951 6 F CB 1.242 39.807 39.000 -0.726 0.000 1.344 6 F HN 0.649 nan 8.300 nan 0.000 0.462 7 N N 0.695 119.209 118.700 -0.311 0.000 2.310 7 N HA 0.581 5.321 4.740 -0.000 0.000 0.292 7 N C -2.241 173.156 175.510 -0.189 0.000 1.049 7 N CA -0.552 52.355 53.050 -0.239 0.000 0.849 7 N CB 1.700 40.116 38.487 -0.118 0.000 1.532 7 N HN 0.679 nan 8.380 nan 0.000 0.479 8 F N 2.348 122.347 119.950 0.082 0.000 2.500 8 F HA 0.396 4.923 4.527 -0.000 0.000 0.349 8 F C 0.845 176.531 175.800 -0.190 0.000 1.127 8 F CA -0.846 57.073 58.000 -0.135 0.000 0.998 8 F CB 1.534 40.404 39.000 -0.217 0.000 1.237 8 F HN 0.454 nan 8.300 nan 0.000 0.439 9 N N 1.083 119.789 118.700 0.010 0.000 2.282 9 N HA 0.030 4.769 4.740 -0.000 0.000 0.185 9 N C -0.127 175.347 175.510 -0.059 0.000 1.099 9 N CA 0.320 53.373 53.050 0.006 0.000 0.878 9 N CB 1.185 39.691 38.487 0.031 0.000 0.993 9 N HN 0.407 nan 8.380 nan 0.000 0.481 10 S N -0.437 115.134 115.700 -0.216 0.000 2.543 10 S HA 0.579 5.048 4.470 -0.000 0.000 0.274 10 S C -1.824 172.561 174.600 -0.358 0.000 1.149 10 S CA -0.619 57.490 58.200 -0.153 0.000 0.866 10 S CB 0.362 63.553 63.200 -0.015 0.000 1.111 10 S HN -0.050 nan 8.310 nan 0.000 0.457 11 F N 1.961 121.944 119.950 0.055 0.000 2.541 11 F HA 0.801 5.328 4.527 -0.000 0.000 0.331 11 F C 0.554 176.370 175.800 0.026 0.000 1.057 11 F CA -0.452 57.550 58.000 0.004 0.000 0.975 11 F CB 2.281 41.302 39.000 0.036 0.000 1.246 11 F HN 0.613 nan 8.300 nan 0.000 0.484 12 S N -0.531 115.298 115.700 0.215 0.000 2.616 12 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 12 S C -1.302 173.327 174.600 0.049 0.000 1.159 12 S CA -1.200 57.061 58.200 0.101 0.000 1.000 12 S CB 0.591 63.821 63.200 0.051 0.000 1.117 12 S HN 0.640 nan 8.310 nan 0.000 0.464 13 E N 1.303 121.461 120.200 -0.070 0.000 2.537 13 E HA 0.299 4.649 4.350 -0.000 0.000 0.269 13 E C 1.415 177.945 176.600 -0.116 0.000 1.038 13 E CA 1.144 57.391 56.400 -0.255 0.000 0.977 13 E CB -0.060 29.438 29.700 -0.337 0.000 0.973 13 E HN 1.391 nan 8.360 nan 0.000 0.456 14 G N 2.367 111.099 108.800 -0.114 0.000 2.299 14 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.237 14 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.237 14 G C 0.234 175.133 174.900 -0.000 0.000 1.027 14 G CA 0.224 45.295 45.100 -0.049 0.000 0.619 14 G HN 0.701 nan 8.290 nan 0.000 0.513 15 N N 2.315 121.033 118.700 0.030 0.000 2.427 15 N HA 0.299 5.039 4.740 -0.000 0.000 0.269 15 N C -0.528 175.013 175.510 0.051 0.000 1.235 15 N CA -0.732 52.343 53.050 0.042 0.000 0.934 15 N CB 0.994 39.503 38.487 0.038 0.000 1.121 15 N HN 0.187 nan 8.380 nan 0.000 0.480 16 P HA -0.094 nan 4.420 nan 0.000 0.236 16 P C 0.471 177.745 177.300 -0.045 0.000 1.172 16 P CA 0.564 63.663 63.100 -0.002 0.000 0.759 16 P CB 0.165 31.857 31.700 -0.013 0.000 0.843 17 A N -0.470 122.332 122.820 -0.030 0.000 2.169 17 A HA 0.142 4.461 4.320 -0.000 0.000 0.212 17 A C 1.220 178.732 177.584 -0.121 0.000 1.153 17 A CA 0.411 52.392 52.037 -0.093 0.000 0.756 17 A CB -0.447 18.635 19.000 0.137 0.000 0.813 17 A HN 0.202 nan 8.150 nan 0.000 0.471 18 I N -0.001 120.555 120.570 -0.024 0.000 2.545 18 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 18 I C -0.997 175.129 176.117 0.016 0.000 1.040 18 I CA -0.564 60.718 61.300 -0.031 0.000 1.068 18 I CB 2.138 40.117 38.000 -0.036 0.000 1.251 18 I HN 0.118 nan 8.210 nan 0.000 0.424 19 N N 5.198 123.833 118.700 -0.107 0.000 2.419 19 N HA 0.518 5.258 4.740 -0.000 0.000 0.277 19 N C -1.465 173.955 175.510 -0.149 0.000 1.006 19 N CA -0.548 52.490 53.050 -0.020 0.000 0.923 19 N CB 1.348 39.806 38.487 -0.047 0.000 1.140 19 N HN 0.261 nan 8.380 nan 0.000 0.488 20 F N 1.451 121.382 119.950 -0.032 0.000 2.427 20 F HA 0.353 4.880 4.527 -0.001 0.000 0.346 20 F C 0.432 176.212 175.800 -0.033 0.000 1.120 20 F CA -0.546 57.432 58.000 -0.035 0.000 1.033 20 F CB 1.363 40.338 39.000 -0.041 0.000 1.126 20 F HN 0.193 nan 8.300 nan 0.000 0.462 21 Q N 1.718 121.561 119.800 0.071 0.000 2.353 21 Q HA 0.610 4.950 4.340 -0.000 0.000 0.268 21 Q C 0.376 176.386 176.000 0.016 0.000 1.045 21 Q CA -0.510 55.311 55.803 0.030 0.000 0.811 21 Q CB 2.543 31.276 28.738 -0.009 0.000 1.305 21 Q HN 0.934 nan 8.270 nan 0.000 0.447 22 G N 2.473 111.279 108.800 0.009 0.000 2.512 22 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 22 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 22 G C -0.298 174.605 174.900 0.006 0.000 1.199 22 G CA -0.059 45.036 45.100 -0.009 0.000 0.941 22 G HN 0.725 nan 8.290 nan 0.000 0.569 23 D N 0.935 121.328 120.400 -0.011 0.000 2.344 23 D HA 0.257 4.897 4.640 -0.000 0.000 0.242 23 D C 1.258 177.565 176.300 0.013 0.000 1.159 23 D CA 0.359 54.355 54.000 -0.006 0.000 0.859 23 D CB -0.001 40.785 40.800 -0.023 0.000 0.925 23 D HN 0.431 nan 8.370 nan 0.000 0.510 24 V N 0.702 120.646 119.914 0.049 0.000 2.740 24 V HA 0.199 4.318 4.120 -0.000 0.000 0.303 24 V C 0.874 177.032 176.094 0.107 0.000 1.054 24 V CA 0.244 62.605 62.300 0.101 0.000 1.106 24 V CB 1.275 33.229 31.823 0.219 0.000 0.957 24 V HN 0.142 nan 8.190 nan 0.000 0.486 25 T N 3.385 117.991 114.554 0.086 0.000 3.041 25 T HA 0.497 4.847 4.350 -0.000 0.000 0.321 25 T C -1.168 173.562 174.700 0.051 0.000 1.184 25 T CA -0.463 61.657 62.100 0.034 0.000 1.050 25 T CB 1.574 70.445 68.868 0.006 0.000 1.159 25 T HN 0.375 nan 8.240 nan 0.000 0.469 26 V N 6.323 126.252 119.914 0.024 0.000 2.432 26 V HA 0.427 4.547 4.120 -0.000 0.000 0.275 26 V C 0.725 176.841 176.094 0.037 0.000 1.043 26 V CA -0.672 61.661 62.300 0.056 0.000 0.925 26 V CB 0.877 32.731 31.823 0.052 0.000 0.985 26 V HN 0.802 nan 8.190 nan 0.000 0.466 27 L N 3.640 124.895 121.223 0.053 0.000 2.475 27 L HA 0.208 4.548 4.340 -0.000 0.000 0.250 27 L C 1.836 178.734 176.870 0.046 0.000 1.224 27 L CA 0.090 54.956 54.840 0.042 0.000 0.821 27 L CB 0.699 42.787 42.059 0.047 0.000 1.141 27 L HN 0.825 nan 8.230 nan 0.000 0.494 28 S N -0.998 114.724 115.700 0.035 0.000 2.481 28 S HA -0.131 4.338 4.470 -0.000 0.000 0.231 28 S C 1.073 175.699 174.600 0.043 0.000 0.996 28 S CA 0.831 59.050 58.200 0.033 0.000 0.942 28 S CB -0.786 62.427 63.200 0.022 0.000 0.768 28 S HN 0.856 nan 8.310 nan 0.000 0.520 29 N N 0.196 118.928 118.700 0.053 0.000 2.398 29 N HA 0.311 5.051 4.740 -0.000 0.000 0.188 29 N C 1.220 176.780 175.510 0.083 0.000 1.122 29 N CA 0.296 53.381 53.050 0.059 0.000 0.866 29 N CB 0.013 38.534 38.487 0.057 0.000 0.970 29 N HN 0.502 nan 8.380 nan 0.000 0.462 30 G N 0.239 109.101 108.800 0.103 0.000 2.176 30 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.232 30 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.232 30 G C -0.572 174.480 174.900 0.252 0.000 0.986 30 G CA -0.387 44.806 45.100 0.155 0.000 0.643 30 G HN 0.489 nan 8.290 nan 0.000 0.522 31 N N -0.056 118.756 118.700 0.187 0.000 2.513 31 N HA 0.548 5.287 4.740 -0.000 0.000 0.274 31 N C -0.041 175.538 175.510 0.115 0.000 1.189 31 N CA -0.323 52.837 53.050 0.184 0.000 0.975 31 N CB 0.985 39.542 38.487 0.116 0.000 1.157 31 N HN 0.187 nan 8.380 nan 0.000 0.465 32 I N 1.564 122.139 120.570 0.009 0.000 2.321 32 I HA 0.092 4.261 4.170 -0.000 0.000 0.291 32 I C 0.133 176.223 176.117 -0.045 0.000 0.998 32 I CA -0.346 60.913 61.300 -0.068 0.000 1.227 32 I CB 1.296 39.100 38.000 -0.326 0.000 1.368 32 I HN 0.407 nan 8.210 nan 0.000 0.466 33 Q N 6.246 126.048 119.800 0.004 0.000 2.331 33 Q HA 0.331 4.670 4.340 -0.000 0.000 0.257 33 Q C 0.154 176.156 176.000 0.005 0.000 0.957 33 Q CA -0.455 55.355 55.803 0.011 0.000 0.923 33 Q CB 1.368 30.119 28.738 0.021 0.000 1.212 33 Q HN 0.764 nan 8.270 nan 0.000 0.443 34 L N 2.372 123.589 121.223 -0.009 0.000 2.179 34 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 34 L C 1.061 177.907 176.870 -0.040 0.000 1.096 34 L CA 0.826 55.636 54.840 -0.050 0.000 0.779 34 L CB -0.068 41.913 42.059 -0.131 0.000 0.922 34 L HN 0.666 nan 8.230 nan 0.000 0.443 35 T N -3.518 111.047 114.554 0.019 0.000 2.932 35 T HA 0.287 4.637 4.350 -0.000 0.000 0.289 35 T C -0.344 174.357 174.700 0.002 0.000 1.039 35 T CA -0.789 61.316 62.100 0.008 0.000 1.024 35 T CB 2.301 71.202 68.868 0.055 0.000 1.090 35 T HN -0.091 nan 8.240 nan 0.000 0.496 36 N N 1.332 120.018 118.700 -0.024 0.000 2.426 36 N HA 0.203 4.943 4.740 -0.000 0.000 0.275 36 N C 0.361 175.833 175.510 -0.063 0.000 1.019 36 N CA -0.561 52.469 53.050 -0.033 0.000 0.941 36 N CB 1.213 39.682 38.487 -0.030 0.000 1.123 36 N HN 0.472 nan 8.380 nan 0.000 0.486 37 L N 3.042 124.218 121.223 -0.077 0.000 2.291 37 L HA 0.069 4.409 4.340 -0.000 0.000 0.214 37 L C 1.351 178.142 176.870 -0.132 0.000 1.120 37 L CA 0.817 55.568 54.840 -0.149 0.000 0.799 37 L CB -0.368 41.608 42.059 -0.138 0.000 0.925 37 L HN 0.541 nan 8.230 nan 0.000 0.446 38 N N -0.088 118.577 118.700 -0.057 0.000 2.276 38 N HA 0.084 4.824 4.740 -0.000 0.000 0.212 38 N C 0.024 175.525 175.510 -0.016 0.000 1.127 38 N CA 0.203 53.242 53.050 -0.017 0.000 0.834 38 N CB 0.488 38.976 38.487 0.002 0.000 1.014 38 N HN 0.329 nan 8.380 nan 0.000 0.491 39 K N 0.294 120.671 120.400 -0.038 0.000 2.316 39 K HA 0.427 4.747 4.320 -0.000 0.000 0.251 39 K C -0.589 175.990 176.600 -0.035 0.000 0.934 39 K CA -0.662 55.608 56.287 -0.028 0.000 0.802 39 K CB 2.867 35.349 32.500 -0.030 0.000 1.171 39 K HN -0.262 nan 8.250 nan 0.000 0.426 40 V N 2.901 122.804 119.914 -0.018 0.000 2.649 40 V HA 0.036 4.156 4.120 -0.000 0.000 0.292 40 V C 0.390 176.467 176.094 -0.028 0.000 1.055 40 V CA -0.238 62.053 62.300 -0.016 0.000 1.023 40 V CB 0.583 32.405 31.823 -0.002 0.000 0.992 40 V HN 0.923 nan 8.190 nan 0.000 0.480 41 N N 1.904 120.583 118.700 -0.036 0.000 2.688 41 N HA -0.176 4.564 4.740 -0.000 0.000 0.258 41 N C 0.182 175.664 175.510 -0.047 0.000 1.016 41 N CA 0.471 53.497 53.050 -0.040 0.000 0.747 41 N CB -0.234 38.236 38.487 -0.028 0.000 0.895 41 N HN 0.739 nan 8.380 nan 0.000 0.543 42 S N 0.118 115.785 115.700 -0.057 0.000 2.592 42 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 42 S C 0.008 174.562 174.600 -0.077 0.000 1.326 42 S CA -0.368 57.796 58.200 -0.060 0.000 1.024 42 S CB 1.242 64.407 63.200 -0.058 0.000 0.921 42 S HN 0.177 nan 8.310 nan 0.000 0.527 43 V N 2.067 121.933 119.914 -0.081 0.000 2.932 43 V HA 0.778 4.897 4.120 -0.000 0.000 0.307 43 V C 0.236 176.269 176.094 -0.102 0.000 1.147 43 V CA -0.350 61.883 62.300 -0.111 0.000 0.951 43 V CB 2.024 33.778 31.823 -0.114 0.000 1.031 43 V HN 1.095 nan 8.190 nan 0.000 0.426 44 G N 3.370 112.091 108.800 -0.131 0.000 2.731 44 G HA2 0.786 4.746 3.960 -0.000 0.000 0.298 44 G HA3 0.786 4.746 3.960 -0.000 0.000 0.298 44 G C -1.457 173.368 174.900 -0.125 0.000 1.424 44 G CA -0.794 44.245 45.100 -0.101 0.000 1.029 44 G HN 0.577 nan 8.290 nan 0.000 0.518 45 R N 0.866 121.311 120.500 -0.092 0.000 2.533 45 R HA 0.595 4.935 4.340 -0.000 0.000 0.288 45 R C -1.635 174.596 176.300 -0.115 0.000 1.039 45 R CA -0.828 55.225 56.100 -0.079 0.000 0.909 45 R CB 2.760 33.025 30.300 -0.057 0.000 1.195 45 R HN 0.440 nan 8.270 nan 0.000 0.438 46 V N 5.254 125.076 119.914 -0.153 0.000 2.513 46 V HA 0.648 4.767 4.120 -0.000 0.000 0.299 46 V C -0.996 174.980 176.094 -0.197 0.000 1.035 46 V CA -0.659 61.438 62.300 -0.339 0.000 0.889 46 V CB 1.618 33.165 31.823 -0.460 0.000 0.988 46 V HN 0.609 nan 8.190 nan 0.000 0.440 47 L N 5.549 126.654 121.223 -0.196 0.000 2.409 47 L HA 0.463 4.802 4.340 -0.000 0.000 0.262 47 L C -1.362 175.537 176.870 0.049 0.000 0.992 47 L CA -0.935 53.855 54.840 -0.082 0.000 0.817 47 L CB 2.222 44.215 42.059 -0.110 0.000 1.350 47 L HN 0.697 nan 8.230 nan 0.000 0.411 48 Y N 1.462 121.782 120.300 0.034 0.000 2.496 48 Y HA 0.157 4.707 4.550 -0.001 0.000 0.334 48 Y C 1.055 176.912 175.900 -0.072 0.000 1.080 48 Y CA 0.233 58.311 58.100 -0.037 0.000 1.355 48 Y CB 1.508 39.860 38.460 -0.180 0.000 1.193 48 Y HN 0.723 nan 8.280 nan 0.000 0.523 49 A N 6.661 129.224 122.820 -0.428 0.000 1.908 49 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 49 A C 1.396 178.775 177.584 -0.342 0.000 1.181 49 A CA 1.284 53.122 52.037 -0.331 0.000 0.627 49 A CB -0.497 18.334 19.000 -0.281 0.000 0.818 49 A HN 0.795 nan 8.150 nan 0.000 0.445 50 M N 2.187 121.425 119.600 -0.603 0.000 2.220 50 M HA 0.208 4.688 4.480 -0.000 0.000 0.343 50 M C -2.440 173.846 176.300 -0.024 0.000 1.470 50 M CA -2.244 52.887 55.300 -0.280 0.000 1.161 50 M CB 0.815 33.258 32.600 -0.263 0.000 1.737 50 M HN 0.033 nan 8.290 nan 0.000 0.464 51 P HA 0.062 nan 4.420 nan 0.000 0.268 51 P C -1.066 176.300 177.300 0.111 0.000 1.204 51 P CA -0.166 62.964 63.100 0.050 0.000 0.768 51 P CB 0.655 32.354 31.700 -0.001 0.000 0.842 52 V N 4.907 124.923 119.914 0.170 0.000 2.398 52 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 52 V C 1.060 177.260 176.094 0.177 0.000 1.026 52 V CA -0.741 61.678 62.300 0.197 0.000 0.868 52 V CB 1.140 33.107 31.823 0.240 0.000 0.982 52 V HN 0.526 nan 8.190 nan 0.000 0.443 53 R N 5.155 125.731 120.500 0.127 0.000 2.291 53 R HA 0.263 4.603 4.340 -0.000 0.000 0.333 53 R C 0.931 177.334 176.300 0.173 0.000 1.082 53 R CA -0.100 56.050 56.100 0.082 0.000 0.948 53 R CB 0.243 30.559 30.300 0.027 0.000 1.009 53 R HN 0.858 nan 8.270 nan 0.000 0.460 54 I N 2.461 123.175 120.570 0.240 0.000 3.228 54 I HA 0.311 4.481 4.170 -0.000 0.000 0.279 54 I C -0.085 176.318 176.117 0.476 0.000 1.221 54 I CA -0.448 61.093 61.300 0.402 0.000 1.458 54 I CB 0.010 38.317 38.000 0.513 0.000 1.105 54 I HN 0.466 nan 8.210 nan 0.000 0.445 55 W N 0.688 122.075 121.300 0.145 0.000 3.146 55 W HA 0.673 5.332 4.660 -0.001 0.000 0.319 55 W C -1.740 174.832 176.519 0.087 0.000 1.258 55 W CA -1.324 56.092 57.345 0.118 0.000 1.189 55 W CB 0.792 30.324 29.460 0.119 0.000 1.412 55 W HN -0.203 nan 8.180 nan 0.000 0.567 56 S N 0.860 116.694 115.700 0.224 0.000 2.561 56 S HA 0.345 4.815 4.470 -0.000 0.000 0.303 56 S C 0.907 175.609 174.600 0.170 0.000 1.110 56 S CA 0.222 58.436 58.200 0.023 0.000 1.034 56 S CB 1.581 64.810 63.200 0.048 0.000 1.010 56 S HN 0.661 nan 8.310 nan 0.000 0.482 57 S N 4.417 120.132 115.700 0.026 0.000 2.447 57 S HA -0.012 4.458 4.470 -0.000 0.000 0.233 57 S C 1.926 176.600 174.600 0.124 0.000 1.006 57 S CA 0.803 59.109 58.200 0.177 0.000 0.957 57 S CB -0.541 62.708 63.200 0.082 0.000 0.773 57 S HN 0.926 nan 8.310 nan 0.000 0.507 58 A N 2.037 124.897 122.820 0.067 0.000 1.898 58 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 58 A C 2.546 180.172 177.584 0.070 0.000 1.181 58 A CA 2.070 54.139 52.037 0.054 0.000 0.620 58 A CB -1.291 17.727 19.000 0.029 0.000 0.819 58 A HN 0.787 nan 8.150 nan 0.000 0.442 59 T N -5.767 108.840 114.554 0.088 0.000 3.034 59 T HA 0.419 4.769 4.350 -0.000 0.000 0.248 59 T C 1.505 176.271 174.700 0.109 0.000 1.040 59 T CA 1.183 63.335 62.100 0.087 0.000 1.107 59 T CB 0.211 69.127 68.868 0.081 0.000 0.932 59 T HN 1.726 nan 8.240 nan 0.000 0.474 60 G N 1.557 110.456 108.800 0.166 0.000 2.157 60 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.239 60 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.239 60 G C -0.150 174.851 174.900 0.169 0.000 0.982 60 G CA -0.072 45.135 45.100 0.179 0.000 0.650 60 G HN 0.687 nan 8.290 nan 0.000 0.527 61 N N -0.311 118.495 118.700 0.177 0.000 2.529 61 N HA 0.479 5.218 4.740 -0.000 0.000 0.278 61 N C -0.253 175.400 175.510 0.239 0.000 1.146 61 N CA -0.191 52.955 53.050 0.160 0.000 0.980 61 N CB 1.596 40.157 38.487 0.124 0.000 1.124 61 N HN 0.071 nan 8.380 nan 0.000 0.458 62 V N 1.426 121.460 119.914 0.201 0.000 2.555 62 V HA 0.530 4.650 4.120 -0.000 0.000 0.302 62 V C 0.152 176.387 176.094 0.236 0.000 1.038 62 V CA -0.905 61.557 62.300 0.270 0.000 0.887 62 V CB 1.455 33.407 31.823 0.214 0.000 0.991 62 V HN 0.751 nan 8.190 nan 0.000 0.434 63 A N 3.361 126.365 122.820 0.306 0.000 2.351 63 A HA 0.702 5.022 4.320 -0.000 0.000 0.257 63 A C 0.362 178.127 177.584 0.301 0.000 1.087 63 A CA -0.149 52.049 52.037 0.267 0.000 0.798 63 A CB 0.457 19.632 19.000 0.292 0.000 1.033 63 A HN 0.767 nan 8.150 nan 0.000 0.488 64 S N -0.049 115.754 115.700 0.172 0.000 2.549 64 S HA 0.763 5.233 4.470 -0.000 0.000 0.297 64 S C -0.714 173.969 174.600 0.139 0.000 1.115 64 S CA -0.285 57.962 58.200 0.079 0.000 1.059 64 S CB 0.796 63.956 63.200 -0.065 0.000 1.046 64 S HN 0.757 nan 8.310 nan 0.000 0.506 65 F N 0.864 120.871 119.950 0.094 0.000 2.613 65 F HA 0.899 5.426 4.527 -0.000 0.000 0.314 65 F C -1.557 174.152 175.800 -0.151 0.000 1.075 65 F CA -1.533 56.387 58.000 -0.133 0.000 0.945 65 F CB 0.870 39.757 39.000 -0.189 0.000 1.310 65 F HN 0.376 nan 8.300 nan 0.000 0.467 66 L N 1.713 122.889 121.223 -0.079 0.000 2.410 66 L HA 0.824 5.163 4.340 -0.000 0.000 0.270 66 L C -0.992 175.794 176.870 -0.141 0.000 0.983 66 L CA 0.023 54.811 54.840 -0.087 0.000 0.822 66 L CB 1.925 43.890 42.059 -0.157 0.000 1.285 66 L HN 1.037 nan 8.230 nan 0.000 0.409 67 T N 2.646 117.232 114.554 0.054 0.000 2.982 67 T HA 0.789 5.138 4.350 -0.000 0.000 0.321 67 T C -1.456 173.319 174.700 0.126 0.000 1.229 67 T CA -0.013 62.161 62.100 0.123 0.000 1.044 67 T CB 1.050 70.181 68.868 0.437 0.000 1.184 67 T HN 0.919 nan 8.240 nan 0.000 0.477 68 S N 2.962 118.762 115.700 0.167 0.000 2.569 68 S HA 0.986 5.456 4.470 -0.000 0.000 0.280 68 S C -1.171 173.602 174.600 0.290 0.000 1.111 68 S CA -0.818 57.393 58.200 0.018 0.000 0.887 68 S CB 1.681 64.862 63.200 -0.033 0.000 1.095 68 S HN 1.001 nan 8.310 nan 0.000 0.476 69 F N -1.662 118.410 119.950 0.203 0.000 2.741 69 F HA 0.835 5.361 4.527 -0.000 0.000 0.311 69 F C -1.014 174.813 175.800 0.045 0.000 1.149 69 F CA -0.843 57.288 58.000 0.219 0.000 0.930 69 F CB 0.960 40.118 39.000 0.263 0.000 1.312 69 F HN 0.825 nan 8.300 nan 0.000 0.450 70 S N 1.282 117.155 115.700 0.287 0.000 2.521 70 S HA 0.899 5.369 4.470 -0.000 0.000 0.295 70 S C -1.219 173.457 174.600 0.127 0.000 1.098 70 S CA -0.576 57.661 58.200 0.062 0.000 0.999 70 S CB 1.822 65.028 63.200 0.010 0.000 1.034 70 S HN 1.252 nan 8.310 nan 0.000 0.483 71 F N -0.492 119.474 119.950 0.027 0.000 2.664 71 F HA 0.888 5.415 4.527 -0.000 0.000 0.329 71 F C -0.569 175.237 175.800 0.009 0.000 1.090 71 F CA -1.172 56.806 58.000 -0.036 0.000 0.978 71 F CB 1.309 40.231 39.000 -0.129 0.000 1.378 71 F HN 0.761 nan 8.300 nan 0.000 0.495 72 E N 1.947 122.376 120.200 0.383 0.000 2.274 72 E HA 0.440 4.789 4.350 -0.000 0.000 0.269 72 E C -1.941 174.803 176.600 0.239 0.000 0.891 72 E CA -0.750 55.806 56.400 0.259 0.000 0.784 72 E CB 1.678 31.451 29.700 0.121 0.000 1.225 72 E HN 0.814 nan 8.360 nan 0.000 0.412 73 M N 3.942 123.685 119.600 0.237 0.000 2.294 73 M HA 0.423 4.902 4.480 -0.000 0.000 0.335 73 M C -0.630 175.688 176.300 0.031 0.000 1.079 73 M CA -0.656 54.695 55.300 0.085 0.000 0.982 73 M CB 2.033 34.704 32.600 0.120 0.000 1.651 73 M HN 0.328 nan 8.290 nan 0.000 0.437 74 K N 1.721 122.099 120.400 -0.037 0.000 2.469 74 K HA 0.409 4.728 4.320 -0.000 0.000 0.254 74 K C -1.468 175.104 176.600 -0.046 0.000 0.939 74 K CA -0.720 55.554 56.287 -0.022 0.000 0.812 74 K CB 1.952 34.449 32.500 -0.006 0.000 1.301 74 K HN 0.501 nan 8.250 nan 0.000 0.433 75 D N 2.369 122.759 120.400 -0.017 0.000 2.377 75 D HA 0.346 4.986 4.640 -0.000 0.000 0.245 75 D C -0.058 176.250 176.300 0.013 0.000 1.196 75 D CA 0.065 54.064 54.000 -0.002 0.000 0.962 75 D CB 0.646 41.456 40.800 0.017 0.000 1.127 75 D HN 0.526 nan 8.370 nan 0.000 0.471 76 I N -3.424 117.175 120.570 0.048 0.000 2.627 76 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 76 I C -0.634 175.577 176.117 0.158 0.000 1.202 76 I CA -1.179 60.174 61.300 0.088 0.000 1.050 76 I CB 1.575 39.621 38.000 0.076 0.000 1.264 76 I HN -0.052 nan 8.210 nan 0.000 0.429 77 K N 4.157 124.620 120.400 0.105 0.000 2.569 77 K HA -0.039 4.280 4.320 -0.000 0.000 0.280 77 K C 0.087 176.716 176.600 0.048 0.000 0.984 77 K CA 0.635 56.962 56.287 0.066 0.000 1.064 77 K CB 0.578 33.094 32.500 0.027 0.000 0.866 77 K HN 0.774 nan 8.250 nan 0.000 0.492 78 D N 1.133 121.487 120.400 -0.077 0.000 2.433 78 D HA -0.026 4.613 4.640 -0.000 0.000 0.211 78 D C -0.105 176.203 176.300 0.013 0.000 1.114 78 D CA -0.224 53.755 54.000 -0.036 0.000 0.837 78 D CB -0.254 40.496 40.800 -0.084 0.000 0.984 78 D HN 0.370 nan 8.370 nan 0.000 0.505 79 Y N 1.483 121.785 120.300 0.003 0.000 2.844 79 Y HA 0.038 4.587 4.550 -0.001 0.000 0.350 79 Y C 0.829 176.737 175.900 0.013 0.000 1.277 79 Y CA 0.299 58.400 58.100 0.001 0.000 1.478 79 Y CB 0.339 38.793 38.460 -0.010 0.000 1.346 79 Y HN -0.138 nan 8.280 nan 0.000 0.660 80 D N 2.092 122.623 120.400 0.219 0.000 2.163 80 D HA 0.275 4.915 4.640 -0.000 0.000 0.248 80 D C -2.630 173.741 176.300 0.118 0.000 1.035 80 D CA -1.990 52.108 54.000 0.162 0.000 0.872 80 D CB 1.044 41.964 40.800 0.200 0.000 1.183 80 D HN 0.112 nan 8.370 nan 0.000 0.445 81 P HA 0.295 nan 4.420 nan 0.000 0.263 81 P C -1.259 176.110 177.300 0.115 0.000 1.195 81 P CA 0.079 63.227 63.100 0.080 0.000 0.762 81 P CB 0.599 32.353 31.700 0.089 0.000 0.799 82 A N 3.027 125.882 122.820 0.059 0.000 2.513 82 A HA 0.365 4.684 4.320 -0.000 0.000 0.296 82 A C -0.142 177.542 177.584 0.167 0.000 1.052 82 A CA -0.460 51.614 52.037 0.062 0.000 0.714 82 A CB 1.016 19.933 19.000 -0.139 0.000 1.279 82 A HN 0.434 nan 8.150 nan 0.000 0.397 83 D N 0.897 121.403 120.400 0.176 0.000 2.449 83 D HA 0.403 5.043 4.640 -0.000 0.000 0.210 83 D C 0.943 177.372 176.300 0.216 0.000 1.094 83 D CA 1.455 55.553 54.000 0.163 0.000 0.846 83 D CB 1.344 42.206 40.800 0.102 0.000 1.003 83 D HN 1.359 nan 8.370 nan 0.000 0.504 84 G N 0.854 109.830 108.800 0.293 0.000 2.298 84 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.309 84 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.309 84 G C -1.275 173.585 174.900 -0.066 0.000 1.279 84 G CA -0.865 44.404 45.100 0.281 0.000 1.042 84 G HN 0.049 nan 8.290 nan 0.000 0.480 85 I N 0.441 120.979 120.570 -0.053 0.000 2.750 85 I HA 0.799 4.968 4.170 -0.000 0.000 0.308 85 I C -0.042 176.081 176.117 0.009 0.000 1.016 85 I CA -1.071 60.122 61.300 -0.177 0.000 1.098 85 I CB 2.109 39.875 38.000 -0.389 0.000 1.279 85 I HN 0.674 nan 8.210 nan 0.000 0.454 86 I N 3.548 124.128 120.570 0.017 0.000 2.610 86 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 86 I C -1.675 174.568 176.117 0.210 0.000 1.163 86 I CA -0.580 60.798 61.300 0.130 0.000 1.044 86 I CB 1.843 39.794 38.000 -0.082 0.000 1.251 86 I HN 0.452 nan 8.210 nan 0.000 0.424 87 F N 9.795 129.864 119.950 0.199 0.000 2.420 87 F HA 0.611 5.138 4.527 -0.000 0.000 0.352 87 F C -1.118 174.732 175.800 0.083 0.000 1.108 87 F CA -0.600 57.390 58.000 -0.016 0.000 1.162 87 F CB 0.697 39.755 39.000 0.096 0.000 1.118 87 F HN 0.321 nan 8.300 nan 0.000 0.510 88 F N 5.690 125.037 119.950 -1.005 0.000 2.599 88 F HA 0.809 5.335 4.527 -0.000 0.000 0.311 88 F C -1.845 173.425 175.800 -0.885 0.000 1.076 88 F CA -1.447 56.118 58.000 -0.726 0.000 0.937 88 F CB 1.204 39.903 39.000 -0.502 0.000 1.282 88 F HN 0.221 nan 8.300 nan 0.000 0.460 89 I N 2.509 122.667 120.570 -0.686 0.000 2.530 89 I HA 0.875 5.045 4.170 -0.000 0.000 0.297 89 I C -0.291 175.565 176.117 -0.436 0.000 1.011 89 I CA -0.935 59.807 61.300 -0.930 0.000 1.107 89 I CB 1.772 39.247 38.000 -0.876 0.000 1.285 89 I HN 1.032 nan 8.210 nan 0.000 0.436 90 A N 6.030 128.570 122.820 -0.465 0.000 2.564 90 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 90 A C -2.996 174.448 177.584 -0.233 0.000 1.102 90 A CA -1.443 50.471 52.037 -0.206 0.000 0.660 90 A CB 1.281 20.302 19.000 0.036 0.000 1.283 90 A HN 0.375 nan 8.150 nan 0.000 0.430 91 P HA 0.108 nan 4.420 nan 0.000 0.265 91 P C 0.456 177.677 177.300 -0.132 0.000 1.193 91 P CA 0.446 63.424 63.100 -0.204 0.000 0.765 91 P CB 0.409 31.945 31.700 -0.273 0.000 0.823 92 E N 1.940 122.079 120.200 -0.102 0.000 2.333 92 E HA -0.260 4.090 4.350 -0.000 0.000 0.200 92 E C 0.368 176.932 176.600 -0.060 0.000 1.010 92 E CA 1.639 57.992 56.400 -0.078 0.000 0.841 92 E CB -0.642 29.023 29.700 -0.059 0.000 0.757 92 E HN 0.535 nan 8.360 nan 0.000 0.508 93 D N 0.299 120.667 120.400 -0.055 0.000 2.340 93 D HA -0.027 4.613 4.640 -0.000 0.000 0.217 93 D C 0.324 176.608 176.300 -0.027 0.000 1.081 93 D CA -0.131 53.848 54.000 -0.036 0.000 0.842 93 D CB 0.277 41.061 40.800 -0.027 0.000 0.934 93 D HN -0.047 nan 8.370 nan 0.000 0.511 94 T N 0.332 114.868 114.554 -0.030 0.000 2.934 94 T HA 0.026 4.376 4.350 -0.000 0.000 0.306 94 T C -0.347 174.355 174.700 0.003 0.000 1.042 94 T CA 0.208 62.307 62.100 -0.002 0.000 1.145 94 T CB 0.434 69.325 68.868 0.038 0.000 0.982 94 T HN 0.088 nan 8.240 nan 0.000 0.544 95 Q N 2.809 122.606 119.800 -0.004 0.000 2.544 95 Q HA 0.453 4.792 4.340 -0.000 0.000 0.291 95 Q C -0.254 175.721 176.000 -0.041 0.000 1.068 95 Q CA -0.821 54.972 55.803 -0.017 0.000 0.785 95 Q CB 1.844 30.574 28.738 -0.014 0.000 1.481 95 Q HN 0.734 nan 8.270 nan 0.000 0.430 96 I N 2.957 123.494 120.570 -0.055 0.000 2.587 96 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 96 I C -1.812 174.268 176.117 -0.061 0.000 1.134 96 I CA -1.310 59.939 61.300 -0.084 0.000 1.410 96 I CB 0.069 38.021 38.000 -0.080 0.000 1.392 96 I HN 0.186 nan 8.210 nan 0.000 0.545 97 P HA -0.071 nan 4.420 nan 0.000 0.259 97 P C -0.377 176.906 177.300 -0.029 0.000 1.163 97 P CA 0.049 63.127 63.100 -0.037 0.000 0.760 97 P CB 0.392 32.068 31.700 -0.040 0.000 0.762 98 A N 4.059 126.869 122.820 -0.016 0.000 2.524 98 A HA 0.421 4.741 4.320 -0.000 0.000 0.250 98 A C 1.453 179.031 177.584 -0.010 0.000 1.078 98 A CA 0.555 52.585 52.037 -0.012 0.000 0.761 98 A CB -1.001 17.995 19.000 -0.006 0.000 1.012 98 A HN 0.932 nan 8.150 nan 0.000 0.500 99 G N 1.814 110.607 108.800 -0.012 0.000 2.182 99 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.248 99 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.248 99 G C 0.405 175.299 174.900 -0.009 0.000 1.042 99 G CA 0.473 45.568 45.100 -0.008 0.000 0.775 99 G HN 1.801 nan 8.290 nan 0.000 0.501 100 S N -0.259 115.429 115.700 -0.019 0.000 2.555 100 S HA 0.284 4.754 4.470 -0.000 0.000 0.293 100 S C 1.844 176.434 174.600 -0.018 0.000 1.248 100 S CA 0.210 58.394 58.200 -0.026 0.000 1.096 100 S CB -0.173 62.998 63.200 -0.048 0.000 0.881 100 S HN 1.244 nan 8.310 nan 0.000 0.498 101 I N 3.485 124.053 120.570 -0.003 0.000 3.735 101 I HA 0.377 4.547 4.170 -0.000 0.000 0.310 101 I C 1.265 177.380 176.117 -0.004 0.000 1.270 101 I CA 0.154 61.456 61.300 0.003 0.000 1.207 101 I CB -0.998 37.016 38.000 0.023 0.000 1.013 101 I HN 0.836 nan 8.210 nan 0.000 0.452 102 G N 1.908 110.697 108.800 -0.019 0.000 2.574 102 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.301 102 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.301 102 G C 0.892 175.791 174.900 -0.003 0.000 1.166 102 G CA 0.519 45.600 45.100 -0.032 0.000 0.971 102 G HN 1.498 nan 8.290 nan 0.000 0.542 103 G N -0.627 108.166 108.800 -0.011 0.000 2.582 103 G HA2 0.216 4.176 3.960 -0.000 0.000 0.300 103 G HA3 0.216 4.176 3.960 -0.000 0.000 0.300 103 G C 1.499 176.449 174.900 0.084 0.000 1.300 103 G CA 1.872 46.981 45.100 0.016 0.000 0.959 103 G HN 2.435 nan 8.290 nan 0.000 0.548 104 G N -0.596 108.336 108.800 0.220 0.000 3.374 104 G HA2 0.395 4.355 3.960 -0.000 0.000 0.252 104 G HA3 0.395 4.355 3.960 -0.000 0.000 0.252 104 G C 1.334 176.418 174.900 0.306 0.000 1.326 104 G CA 1.605 46.906 45.100 0.334 0.000 1.133 104 G HN 1.658 nan 8.290 nan 0.000 0.528 105 T N -2.261 112.374 114.554 0.135 0.000 3.065 105 T HA 0.142 4.491 4.350 -0.000 0.000 0.252 105 T C 1.677 176.278 174.700 -0.164 0.000 1.099 105 T CA 0.094 62.158 62.100 -0.061 0.000 1.063 105 T CB -0.154 68.692 68.868 -0.038 0.000 0.948 105 T HN 0.370 nan 8.240 nan 0.000 0.506 106 L N 0.393 121.537 121.223 -0.132 0.000 4.739 106 L HA -0.252 4.088 4.340 -0.000 0.000 0.437 106 L C 1.489 178.163 176.870 -0.328 0.000 1.117 106 L CA 0.664 55.371 54.840 -0.222 0.000 0.970 106 L CB -2.313 39.601 42.059 -0.241 0.000 1.965 106 L HN 0.692 nan 8.230 nan 0.000 0.872 107 G N -0.949 107.678 108.800 -0.288 0.000 2.136 107 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 107 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 107 G C 0.436 175.064 174.900 -0.453 0.000 0.989 107 G CA 0.534 45.443 45.100 -0.318 0.000 0.682 107 G HN 1.102 nan 8.290 nan 0.000 0.522 108 V N -2.742 116.849 119.914 -0.537 0.000 3.451 108 V HA 0.694 4.814 4.120 -0.000 0.000 0.288 108 V C 0.760 176.667 176.094 -0.313 0.000 1.502 108 V CA 1.228 63.106 62.300 -0.703 0.000 1.026 108 V CB 0.313 31.248 31.823 -1.480 0.000 0.840 108 V HN 1.517 nan 8.190 nan 0.000 0.437 109 S N 0.855 116.449 115.700 -0.176 0.000 2.704 109 S HA 0.733 5.202 4.470 -0.000 0.000 0.296 109 S C -0.651 173.929 174.600 -0.033 0.000 1.138 109 S CA 0.011 58.212 58.200 0.002 0.000 0.875 109 S CB 2.249 65.452 63.200 0.005 0.000 1.151 109 S HN 0.538 nan 8.310 nan 0.000 0.500 110 D N 0.079 120.477 120.400 -0.004 0.000 2.496 110 D HA 0.379 5.019 4.640 -0.000 0.000 0.283 110 D C 1.180 177.508 176.300 0.048 0.000 1.214 110 D CA -0.348 53.659 54.000 0.013 0.000 1.089 110 D CB -0.861 39.951 40.800 0.020 0.000 1.141 110 D HN 0.413 nan 8.370 nan 0.000 0.580 111 T N -0.895 113.704 114.554 0.075 0.000 2.720 111 T HA -0.104 4.245 4.350 -0.000 0.000 0.268 111 T C 1.335 176.167 174.700 0.221 0.000 1.037 111 T CA 1.033 63.215 62.100 0.136 0.000 1.144 111 T CB -0.169 68.751 68.868 0.087 0.000 0.864 111 T HN 0.280 nan 8.240 nan 0.000 0.444 112 K N 0.795 121.280 120.400 0.142 0.000 2.551 112 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 112 K C 1.480 178.144 176.600 0.107 0.000 1.027 112 K CA 0.400 56.783 56.287 0.161 0.000 1.059 112 K CB -0.484 32.063 32.500 0.078 0.000 0.831 112 K HN 0.512 nan 8.250 nan 0.000 0.508 113 G N 1.112 109.886 108.800 -0.043 0.000 2.198 113 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.260 113 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.260 113 G C 0.127 174.921 174.900 -0.177 0.000 1.025 113 G CA 0.469 45.307 45.100 -0.438 0.000 0.769 113 G HN 0.538 nan 8.290 nan 0.000 0.507 114 A N -0.966 121.820 122.820 -0.057 0.000 2.340 114 A HA 1.069 5.388 4.320 -0.000 0.000 0.331 114 A C 0.639 178.242 177.584 0.031 0.000 1.140 114 A CA 0.440 52.456 52.037 -0.035 0.000 0.801 114 A CB 1.951 20.925 19.000 -0.043 0.000 1.234 114 A HN 1.965 nan 8.150 nan 0.000 0.469 115 G N -0.713 108.089 108.800 0.004 0.000 2.554 115 G HA2 0.490 4.449 3.960 -0.000 0.000 0.306 115 G HA3 0.490 4.449 3.960 -0.000 0.000 0.306 115 G C -1.576 173.313 174.900 -0.018 0.000 1.320 115 G CA -0.539 44.632 45.100 0.118 0.000 0.800 115 G HN 0.963 nan 8.290 nan 0.000 0.481 116 H N -0.161 118.924 119.070 0.025 0.000 2.697 116 H HA 0.604 5.159 4.556 -0.001 0.000 0.270 116 H C -0.866 174.510 175.328 0.080 0.000 1.188 116 H CA -0.899 55.120 56.048 -0.047 0.000 1.322 116 H CB 0.172 29.936 29.762 0.003 0.000 1.405 116 H HN 0.540 nan 8.280 nan 0.000 0.502 117 F N 1.661 121.697 119.950 0.144 0.000 2.858 117 F HA 0.568 5.095 4.527 -0.000 0.000 0.319 117 F C -2.491 173.326 175.800 0.028 0.000 1.166 117 F CA -1.043 56.987 58.000 0.049 0.000 0.899 117 F CB 0.672 39.693 39.000 0.035 0.000 1.332 117 F HN 0.000 nan 8.300 nan 0.000 0.461 118 V N 0.867 120.968 119.914 0.312 0.000 2.733 118 V HA 0.943 5.063 4.120 -0.000 0.000 0.306 118 V C -0.197 176.056 176.094 0.264 0.000 1.084 118 V CA 0.110 62.524 62.300 0.189 0.000 0.905 118 V CB 1.358 33.205 31.823 0.039 0.000 1.010 118 V HN 1.467 nan 8.190 nan 0.000 0.424 119 G N 2.574 111.548 108.800 0.291 0.000 2.550 119 G HA2 0.601 4.561 3.960 -0.000 0.000 0.293 119 G HA3 0.601 4.561 3.960 -0.000 0.000 0.293 119 G C -2.034 173.011 174.900 0.242 0.000 1.402 119 G CA -0.478 44.762 45.100 0.233 0.000 0.784 119 G HN 0.568 nan 8.290 nan 0.000 0.482 120 V N 1.148 121.239 119.914 0.295 0.000 2.378 120 V HA 0.490 4.610 4.120 -0.000 0.000 0.288 120 V C -0.092 176.078 176.094 0.127 0.000 1.016 120 V CA -0.670 61.753 62.300 0.204 0.000 0.840 120 V CB 0.930 32.961 31.823 0.346 0.000 0.994 120 V HN 0.924 nan 8.190 nan 0.000 0.431 121 E N 3.840 124.007 120.200 -0.055 0.000 2.204 121 E HA 0.617 4.967 4.350 -0.000 0.000 0.276 121 E C -1.449 174.965 176.600 -0.311 0.000 0.974 121 E CA -0.692 55.682 56.400 -0.044 0.000 0.815 121 E CB 1.565 31.255 29.700 -0.017 0.000 1.119 121 E HN 0.429 nan 8.360 nan 0.000 0.393 122 F N 1.607 121.520 119.950 -0.061 0.000 2.389 122 F HA 0.207 4.734 4.527 -0.001 0.000 0.327 122 F C -0.085 175.751 175.800 0.060 0.000 1.204 122 F CA -0.946 57.017 58.000 -0.062 0.000 1.209 122 F CB 0.615 39.514 39.000 -0.169 0.000 1.460 122 F HN 0.466 nan 8.300 nan 0.000 0.537 123 D N 1.161 121.550 120.400 -0.018 0.000 2.401 123 D HA 0.025 4.664 4.640 -0.000 0.000 0.254 123 D C 1.294 177.629 176.300 0.058 0.000 1.192 123 D CA 0.521 54.459 54.000 -0.103 0.000 0.885 123 D CB 1.290 41.734 40.800 -0.594 0.000 1.147 123 D HN 0.531 nan 8.370 nan 0.000 0.478 124 T N 1.070 115.735 114.554 0.185 0.000 3.000 124 T HA 0.040 4.390 4.350 -0.000 0.000 0.248 124 T C 0.545 175.379 174.700 0.223 0.000 1.034 124 T CA -0.123 62.098 62.100 0.202 0.000 1.060 124 T CB -0.058 68.926 68.868 0.193 0.000 0.983 124 T HN 0.327 nan 8.240 nan 0.000 0.482 125 Y N 2.101 122.478 120.300 0.128 0.000 2.341 125 Y HA 0.634 5.183 4.550 -0.000 0.000 0.337 125 Y C -0.091 175.904 175.900 0.157 0.000 1.014 125 Y CA -1.325 56.847 58.100 0.121 0.000 1.111 125 Y CB 1.933 40.452 38.460 0.098 0.000 1.194 125 Y HN 0.103 nan 8.280 nan 0.000 0.462 126 S N 4.602 120.089 115.700 -0.353 0.000 2.499 126 S HA 0.317 4.787 4.470 -0.000 0.000 0.275 126 S C -0.967 173.559 174.600 -0.123 0.000 1.257 126 S CA -0.485 57.633 58.200 -0.136 0.000 1.050 126 S CB -0.325 62.781 63.200 -0.156 0.000 0.937 126 S HN 0.751 nan 8.310 nan 0.000 0.490 127 N N 2.406 121.158 118.700 0.087 0.000 2.518 127 N HA 0.217 4.957 4.740 -0.000 0.000 0.254 127 N C 0.761 176.266 175.510 -0.009 0.000 0.979 127 N CA -0.416 52.673 53.050 0.065 0.000 0.930 127 N CB 1.645 40.191 38.487 0.098 0.000 1.152 127 N HN 0.570 nan 8.380 nan 0.000 0.505 128 S N 1.125 116.798 115.700 -0.044 0.000 2.442 128 S HA -0.196 4.274 4.470 -0.000 0.000 0.236 128 S C 1.399 175.964 174.600 -0.059 0.000 1.007 128 S CA 0.714 58.890 58.200 -0.039 0.000 0.965 128 S CB -0.158 63.020 63.200 -0.037 0.000 0.773 128 S HN 0.683 nan 8.310 nan 0.000 0.504 129 E N 0.834 120.932 120.200 -0.171 0.000 2.427 129 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 129 E C 0.322 176.858 176.600 -0.106 0.000 1.028 129 E CA 0.588 56.851 56.400 -0.228 0.000 0.864 129 E CB -0.484 28.964 29.700 -0.419 0.000 0.813 129 E HN 0.870 nan 8.360 nan 0.000 0.514 130 Y N 1.031 121.364 120.300 0.055 0.000 2.720 130 Y HA 0.251 4.800 4.550 -0.000 0.000 0.268 130 Y C -0.004 175.925 175.900 0.049 0.000 1.142 130 Y CA -0.933 57.202 58.100 0.059 0.000 1.193 130 Y CB 0.280 38.791 38.460 0.084 0.000 1.176 130 Y HN -0.134 nan 8.280 nan 0.000 0.542 131 N N 1.420 120.210 118.700 0.149 0.000 2.721 131 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 131 N C -1.055 174.486 175.510 0.051 0.000 1.072 131 N CA 1.148 54.244 53.050 0.077 0.000 0.710 131 N CB -1.037 37.491 38.487 0.069 0.000 0.993 131 N HN 0.499 nan 8.380 nan 0.000 0.547 132 D N 0.563 121.000 120.400 0.062 0.000 2.372 132 D HA 0.276 4.916 4.640 -0.000 0.000 0.243 132 D C -1.891 174.325 176.300 -0.140 0.000 1.121 132 D CA -0.542 53.454 54.000 -0.006 0.000 0.898 132 D CB 0.574 41.440 40.800 0.109 0.000 1.202 132 D HN 0.113 nan 8.370 nan 0.000 0.428 133 P HA 0.125 nan 4.420 nan 0.000 0.274 133 P C -1.855 175.350 177.300 -0.158 0.000 1.246 133 P CA -1.034 61.906 63.100 -0.266 0.000 0.795 133 P CB 0.403 31.878 31.700 -0.376 0.000 1.006 134 P HA -0.112 nan 4.420 nan 0.000 0.221 134 P C 0.334 177.622 177.300 -0.019 0.000 1.145 134 P CA 1.555 64.625 63.100 -0.050 0.000 0.795 134 P CB -0.075 31.603 31.700 -0.036 0.000 0.775 135 T N -3.771 110.794 114.554 0.018 0.000 2.910 135 T HA 0.361 4.711 4.350 -0.000 0.000 0.287 135 T C -0.316 174.530 174.700 0.244 0.000 1.050 135 T CA -0.892 61.257 62.100 0.082 0.000 1.011 135 T CB 0.849 69.755 68.868 0.064 0.000 1.195 135 T HN -0.290 nan 8.240 nan 0.000 0.540 136 D N 2.076 122.601 120.400 0.209 0.000 2.478 136 D HA 0.264 4.904 4.640 -0.000 0.000 0.234 136 D C 0.337 176.915 176.300 0.463 0.000 1.154 136 D CA 0.954 55.122 54.000 0.280 0.000 0.874 136 D CB 0.081 40.922 40.800 0.068 0.000 1.198 136 D HN 0.820 nan 8.370 nan 0.000 0.455 137 H N -2.335 116.953 119.070 0.364 0.000 3.003 137 H HA 0.509 5.065 4.556 -0.001 0.000 0.327 137 H C -1.519 173.963 175.328 0.257 0.000 1.353 137 H CA -0.980 55.267 56.048 0.331 0.000 1.142 137 H CB -0.097 29.770 29.762 0.175 0.000 1.864 137 H HN 0.082 nan 8.280 nan 0.000 0.529 138 V N 0.491 120.474 119.914 0.116 0.000 2.547 138 V HA 0.734 4.854 4.120 -0.000 0.000 0.299 138 V C 0.626 176.677 176.094 -0.072 0.000 1.040 138 V CA 0.094 62.246 62.300 -0.247 0.000 0.913 138 V CB 1.438 33.010 31.823 -0.418 0.000 0.992 138 V HN 1.071 nan 8.190 nan 0.000 0.449 139 G N 3.366 112.086 108.800 -0.134 0.000 2.696 139 G HA2 0.669 4.629 3.960 -0.000 0.000 0.295 139 G HA3 0.669 4.629 3.960 -0.000 0.000 0.295 139 G C -1.522 173.379 174.900 0.002 0.000 1.398 139 G CA -0.607 44.499 45.100 0.012 0.000 0.920 139 G HN 0.386 nan 8.290 nan 0.000 0.492 140 I N 2.010 122.609 120.570 0.050 0.000 2.307 140 I HA 0.315 4.484 4.170 -0.000 0.000 0.289 140 I C -0.903 175.269 176.117 0.091 0.000 1.021 140 I CA -0.943 60.402 61.300 0.076 0.000 1.224 140 I CB 1.127 39.170 38.000 0.073 0.000 1.376 140 I HN 0.273 nan 8.210 nan 0.000 0.470 141 D N 6.094 126.573 120.400 0.133 0.000 2.217 141 D HA 0.423 5.062 4.640 -0.000 0.000 0.243 141 D C -0.333 176.014 176.300 0.078 0.000 1.054 141 D CA -0.212 53.882 54.000 0.157 0.000 0.838 141 D CB 2.883 43.887 40.800 0.339 0.000 1.162 141 D HN 0.075 nan 8.370 nan 0.000 0.472 142 V N 3.183 123.052 119.914 -0.076 0.000 2.340 142 V HA 0.217 4.336 4.120 -0.000 0.000 0.277 142 V C 0.267 176.122 176.094 -0.398 0.000 1.017 142 V CA -0.782 61.402 62.300 -0.194 0.000 0.820 142 V CB 0.152 31.918 31.823 -0.096 0.000 1.028 142 V HN 0.708 nan 8.190 nan 0.000 0.436 143 N N 1.890 120.083 118.700 -0.844 0.000 2.741 143 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 143 N C -0.031 175.081 175.510 -0.662 0.000 1.115 143 N CA 1.008 53.531 53.050 -0.879 0.000 0.724 143 N CB -0.413 37.827 38.487 -0.411 0.000 1.090 143 N HN 0.712 nan 8.380 nan 0.000 0.558 144 S N -1.298 114.032 115.700 -0.617 0.000 2.606 144 S HA 0.271 4.741 4.470 -0.000 0.000 0.290 144 S C 0.261 174.911 174.600 0.084 0.000 1.103 144 S CA -0.353 57.764 58.200 -0.138 0.000 0.870 144 S CB 0.916 64.040 63.200 -0.126 0.000 1.077 144 S HN 0.442 nan 8.310 nan 0.000 0.448 145 V N 0.380 120.322 119.914 0.047 0.000 3.630 145 V HA 0.366 4.485 4.120 -0.000 0.000 0.273 145 V C 0.640 176.746 176.094 0.020 0.000 1.248 145 V CA 0.897 63.208 62.300 0.019 0.000 1.170 145 V CB -0.430 31.298 31.823 -0.159 0.000 0.899 145 V HN 0.742 nan 8.190 nan 0.000 0.457 146 D N 1.905 122.308 120.400 0.005 0.000 2.631 146 D HA 0.189 4.829 4.640 -0.000 0.000 0.227 146 D C 0.389 176.723 176.300 0.056 0.000 1.146 146 D CA 0.142 54.179 54.000 0.062 0.000 1.009 146 D CB -0.204 40.625 40.800 0.049 0.000 1.057 146 D HN 0.424 nan 8.370 nan 0.000 0.509 147 S N 0.569 116.321 115.700 0.087 0.000 2.631 147 S HA -0.096 4.374 4.470 -0.000 0.000 0.311 147 S C 1.724 176.355 174.600 0.052 0.000 1.254 147 S CA -0.387 57.862 58.200 0.083 0.000 1.039 147 S CB 1.202 64.474 63.200 0.120 0.000 0.753 147 S HN 0.318 nan 8.310 nan 0.000 0.494 148 V N 2.922 122.860 119.914 0.041 0.000 3.041 148 V HA 0.099 4.218 4.120 -0.000 0.000 0.260 148 V C 0.880 176.993 176.094 0.032 0.000 1.105 148 V CA 1.393 63.708 62.300 0.026 0.000 1.125 148 V CB -0.569 31.265 31.823 0.018 0.000 0.730 148 V HN 0.816 nan 8.190 nan 0.000 0.479 149 K N 0.137 120.564 120.400 0.045 0.000 2.584 149 K HA 0.310 4.630 4.320 -0.000 0.000 0.260 149 K C -0.657 175.980 176.600 0.061 0.000 0.949 149 K CA -0.064 56.249 56.287 0.044 0.000 0.888 149 K CB 1.667 34.190 32.500 0.038 0.000 1.330 149 K HN 0.188 nan 8.250 nan 0.000 0.432 150 T N -0.991 113.602 114.554 0.065 0.000 2.905 150 T HA 0.784 5.134 4.350 -0.000 0.000 0.283 150 T C -0.893 173.859 174.700 0.088 0.000 1.031 150 T CA -0.778 61.385 62.100 0.105 0.000 1.002 150 T CB 1.841 70.781 68.868 0.121 0.000 1.200 150 T HN 0.365 nan 8.240 nan 0.000 0.560 151 V N 1.080 121.072 119.914 0.130 0.000 2.924 151 V HA 0.504 4.624 4.120 -0.000 0.000 0.300 151 V C -2.982 173.231 176.094 0.198 0.000 1.227 151 V CA -2.133 60.239 62.300 0.120 0.000 0.954 151 V CB 2.407 34.281 31.823 0.084 0.000 1.055 151 V HN 0.869 nan 8.190 nan 0.000 0.429 152 P HA 0.122 nan 4.420 nan 0.000 0.260 152 P C -1.438 176.053 177.300 0.318 0.000 1.185 152 P CA 0.648 63.875 63.100 0.213 0.000 0.763 152 P CB 0.081 31.862 31.700 0.134 0.000 0.776 153 W N 4.311 125.687 121.300 0.128 0.000 3.017 153 W HA 0.579 5.239 4.660 -0.001 0.000 0.341 153 W C -1.382 175.211 176.519 0.123 0.000 1.180 153 W CA -0.831 56.589 57.345 0.126 0.000 1.097 153 W CB 1.398 30.946 29.460 0.146 0.000 1.468 153 W HN 0.135 nan 8.180 nan 0.000 0.584 154 N N 1.692 119.914 118.700 -0.796 0.000 2.581 154 N HA 0.253 4.993 4.740 -0.000 0.000 0.279 154 N C -1.823 172.959 175.510 -1.213 0.000 1.124 154 N CA -0.219 52.407 53.050 -0.708 0.000 0.833 154 N CB 1.716 40.017 38.487 -0.310 0.000 1.338 154 N HN 0.299 nan 8.380 nan 0.000 0.533 155 S N 2.629 117.676 115.700 -1.089 0.000 2.474 155 S HA 0.356 4.825 4.470 -0.000 0.000 0.276 155 S C -0.489 173.909 174.600 -0.337 0.000 1.227 155 S CA -0.396 57.290 58.200 -0.857 0.000 1.050 155 S CB 0.073 63.002 63.200 -0.451 0.000 0.939 155 S HN 0.317 nan 8.310 nan 0.000 0.490 156 V N 5.697 125.493 119.914 -0.197 0.000 2.328 156 V HA 0.314 4.434 4.120 -0.000 0.000 0.278 156 V C 0.610 176.694 176.094 -0.016 0.000 1.021 156 V CA -0.696 61.553 62.300 -0.085 0.000 0.838 156 V CB 1.190 32.977 31.823 -0.061 0.000 0.999 156 V HN 0.945 nan 8.190 nan 0.000 0.447 157 S N 4.324 120.016 115.700 -0.014 0.000 2.563 157 S HA 0.318 4.788 4.470 -0.000 0.000 0.294 157 S C 1.493 176.102 174.600 0.015 0.000 1.279 157 S CA 1.066 59.270 58.200 0.006 0.000 1.069 157 S CB 0.047 63.247 63.200 -0.000 0.000 0.828 157 S HN 1.880 nan 8.310 nan 0.000 0.497 158 G N 2.860 111.676 108.800 0.026 0.000 2.212 158 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.266 158 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.266 158 G C 0.247 175.165 174.900 0.030 0.000 0.978 158 G CA 0.253 45.369 45.100 0.027 0.000 0.632 158 G HN 1.500 nan 8.290 nan 0.000 0.537 159 A N 0.068 122.909 122.820 0.035 0.000 2.331 159 A HA 0.710 5.029 4.320 -0.000 0.000 0.283 159 A C 0.428 178.027 177.584 0.024 0.000 1.142 159 A CA 0.015 52.069 52.037 0.028 0.000 0.812 159 A CB 1.308 20.323 19.000 0.024 0.000 1.074 159 A HN 1.063 nan 8.150 nan 0.000 0.497 160 V N 3.906 123.818 119.914 -0.004 0.000 2.427 160 V HA 0.218 4.337 4.120 -0.000 0.000 0.268 160 V C 0.162 176.188 176.094 -0.114 0.000 1.046 160 V CA -0.059 62.213 62.300 -0.047 0.000 0.970 160 V CB 0.878 32.686 31.823 -0.026 0.000 1.001 160 V HN 0.600 nan 8.190 nan 0.000 0.476 161 V N 6.167 125.906 119.914 -0.293 0.000 2.532 161 V HA 0.457 4.576 4.120 -0.000 0.000 0.295 161 V C 0.094 175.913 176.094 -0.458 0.000 1.041 161 V CA -0.918 61.138 62.300 -0.407 0.000 0.926 161 V CB 1.893 33.268 31.823 -0.745 0.000 0.992 161 V HN 0.789 nan 8.190 nan 0.000 0.457 162 K N 2.890 123.119 120.400 -0.285 0.000 2.244 162 K HA 0.787 5.107 4.320 -0.000 0.000 0.260 162 K C -1.410 175.024 176.600 -0.276 0.000 0.951 162 K CA -0.541 55.596 56.287 -0.252 0.000 0.826 162 K CB 2.237 34.652 32.500 -0.141 0.000 1.108 162 K HN 0.451 nan 8.250 nan 0.000 0.433 163 V N 1.411 121.073 119.914 -0.421 0.000 2.914 163 V HA 0.509 4.629 4.120 -0.000 0.000 0.314 163 V C -0.531 175.283 176.094 -0.467 0.000 1.084 163 V CA -0.768 61.264 62.300 -0.448 0.000 0.963 163 V CB 2.298 33.723 31.823 -0.663 0.000 1.025 163 V HN 0.775 nan 8.190 nan 0.000 0.432 164 T N 2.401 116.800 114.554 -0.259 0.000 2.991 164 T HA 0.603 4.952 4.350 -0.000 0.000 0.303 164 T C -0.933 173.730 174.700 -0.062 0.000 1.015 164 T CA -0.367 61.639 62.100 -0.158 0.000 1.007 164 T CB 1.637 70.448 68.868 -0.096 0.000 1.034 164 T HN 0.443 nan 8.240 nan 0.000 0.446 165 V N 4.567 124.485 119.914 0.007 0.000 2.604 165 V HA 0.637 4.757 4.120 -0.000 0.000 0.305 165 V C -0.446 175.705 176.094 0.094 0.000 1.043 165 V CA -0.870 61.501 62.300 0.118 0.000 0.888 165 V CB 1.864 33.862 31.823 0.292 0.000 0.995 165 V HN 0.806 nan 8.190 nan 0.000 0.429 166 I N 4.290 124.876 120.570 0.027 0.000 2.447 166 I HA 0.401 4.570 4.170 -0.000 0.000 0.287 166 I C -1.536 174.493 176.117 -0.147 0.000 1.023 166 I CA -0.673 60.579 61.300 -0.079 0.000 1.083 166 I CB 1.919 39.875 38.000 -0.074 0.000 1.245 166 I HN 0.638 nan 8.210 nan 0.000 0.434 167 Y N 5.635 125.576 120.300 -0.597 0.000 2.328 167 Y HA 0.365 4.915 4.550 -0.000 0.000 0.337 167 Y C -0.602 175.082 175.900 -0.360 0.000 0.966 167 Y CA -1.103 56.633 58.100 -0.608 0.000 1.136 167 Y CB 1.301 39.024 38.460 -1.227 0.000 1.170 167 Y HN 0.515 nan 8.280 nan 0.000 0.470 168 D N 3.041 123.007 120.400 -0.725 0.000 2.373 168 D HA 0.174 4.814 4.640 -0.000 0.000 0.227 168 D C 0.798 176.632 176.300 -0.777 0.000 1.091 168 D CA 0.095 53.761 54.000 -0.557 0.000 0.840 168 D CB 1.218 41.822 40.800 -0.325 0.000 1.060 168 D HN 0.549 nan 8.370 nan 0.000 0.502 169 S N 2.081 117.456 115.700 -0.543 0.000 2.383 169 S HA -0.210 4.259 4.470 -0.000 0.000 0.227 169 S C 1.960 176.431 174.600 -0.214 0.000 1.026 169 S CA 1.171 59.161 58.200 -0.351 0.000 0.981 169 S CB -0.555 62.601 63.200 -0.073 0.000 0.818 169 S HN 0.467 nan 8.310 nan 0.000 0.472 170 S N 2.159 117.754 115.700 -0.175 0.000 2.383 170 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 170 S C 1.941 176.470 174.600 -0.119 0.000 1.030 170 S CA 1.586 59.718 58.200 -0.114 0.000 1.002 170 S CB -1.432 61.712 63.200 -0.092 0.000 0.829 170 S HN 0.858 nan 8.310 nan 0.000 0.467 171 T N -2.046 112.408 114.554 -0.167 0.000 3.001 171 T HA 0.370 4.720 4.350 -0.000 0.000 0.251 171 T C 0.396 175.014 174.700 -0.136 0.000 1.040 171 T CA -0.073 61.950 62.100 -0.129 0.000 0.985 171 T CB -0.408 68.391 68.868 -0.115 0.000 1.011 171 T HN 0.429 nan 8.240 nan 0.000 0.509 172 K N 1.248 121.498 120.400 -0.251 0.000 3.167 172 K HA -0.114 4.206 4.320 -0.000 0.000 0.272 172 K C -0.795 175.784 176.600 -0.035 0.000 1.137 172 K CA 0.566 56.750 56.287 -0.171 0.000 0.800 172 K CB -2.437 30.077 32.500 0.024 0.000 1.253 172 K HN 0.445 nan 8.250 nan 0.000 0.497 173 T N 1.307 115.736 114.554 -0.208 0.000 2.767 173 T HA 0.438 4.788 4.350 -0.000 0.000 0.284 173 T C -0.462 174.296 174.700 0.097 0.000 0.973 173 T CA -0.706 61.380 62.100 -0.024 0.000 0.996 173 T CB 1.293 70.121 68.868 -0.068 0.000 0.927 173 T HN 0.200 nan 8.240 nan 0.000 0.456 174 L N 3.850 125.226 121.223 0.255 0.000 2.280 174 L HA 0.603 4.943 4.340 -0.000 0.000 0.287 174 L C -0.450 176.505 176.870 0.141 0.000 1.023 174 L CA 0.008 55.021 54.840 0.289 0.000 0.819 174 L CB 0.920 43.142 42.059 0.271 0.000 1.212 174 L HN 0.523 nan 8.230 nan 0.000 0.420 175 S N 4.015 119.772 115.700 0.096 0.000 2.473 175 S HA 0.802 5.272 4.470 -0.000 0.000 0.307 175 S C -0.782 173.859 174.600 0.068 0.000 1.094 175 S CA -0.620 57.614 58.200 0.057 0.000 1.070 175 S CB 1.804 65.012 63.200 0.014 0.000 1.019 175 S HN 0.412 nan 8.310 nan 0.000 0.480 176 V N 1.900 121.847 119.914 0.056 0.000 2.540 176 V HA 0.850 4.970 4.120 -0.000 0.000 0.302 176 V C -0.240 175.864 176.094 0.016 0.000 1.035 176 V CA -0.784 61.547 62.300 0.051 0.000 0.873 176 V CB 1.511 33.367 31.823 0.055 0.000 0.992 176 V HN 0.981 nan 8.190 nan 0.000 0.428 177 A N 4.271 127.092 122.820 0.002 0.000 2.311 177 A HA 0.837 5.157 4.320 -0.000 0.000 0.306 177 A C -0.910 176.662 177.584 -0.019 0.000 1.189 177 A CA -0.522 51.509 52.037 -0.009 0.000 0.791 177 A CB 1.467 20.455 19.000 -0.019 0.000 1.172 177 A HN 0.704 nan 8.150 nan 0.000 0.481 178 V N 2.532 122.444 119.914 -0.004 0.000 2.357 178 V HA 0.420 4.539 4.120 -0.000 0.000 0.284 178 V C 0.190 176.304 176.094 0.033 0.000 1.018 178 V CA -0.316 61.986 62.300 0.002 0.000 0.841 178 V CB 1.503 33.311 31.823 -0.024 0.000 0.991 178 V HN 0.847 nan 8.190 nan 0.000 0.437 179 T N 5.309 119.863 114.554 -0.001 0.000 2.762 179 T HA 0.322 4.672 4.350 -0.000 0.000 0.303 179 T C 0.231 174.961 174.700 0.049 0.000 0.977 179 T CA -0.236 61.875 62.100 0.018 0.000 0.961 179 T CB 0.104 68.958 68.868 -0.023 0.000 0.944 179 T HN 0.714 nan 8.240 nan 0.000 0.481 180 N N 1.807 120.578 118.700 0.118 0.000 2.347 180 N HA 0.163 4.903 4.740 -0.000 0.000 0.253 180 N C 1.141 176.690 175.510 0.065 0.000 1.274 180 N CA -0.585 52.552 53.050 0.144 0.000 0.941 180 N CB 0.536 39.139 38.487 0.194 0.000 1.200 180 N HN 0.485 nan 8.380 nan 0.000 0.514 181 D N -0.271 120.160 120.400 0.051 0.000 2.117 181 D HA -0.175 4.464 4.640 -0.000 0.000 0.197 181 D C 1.140 177.453 176.300 0.022 0.000 0.987 181 D CA 1.320 55.334 54.000 0.024 0.000 0.829 181 D CB -0.143 40.668 40.800 0.018 0.000 0.961 181 D HN 0.721 nan 8.370 nan 0.000 0.460 182 N N -1.693 117.024 118.700 0.029 0.000 2.512 182 N HA -0.032 4.707 4.740 -0.000 0.000 0.183 182 N C 1.336 176.861 175.510 0.025 0.000 1.073 182 N CA 0.768 53.832 53.050 0.024 0.000 0.911 182 N CB 0.282 38.783 38.487 0.024 0.000 0.964 182 N HN 0.231 nan 8.380 nan 0.000 0.447 183 G N 0.055 108.874 108.800 0.031 0.000 2.179 183 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 183 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 183 G C -0.763 174.159 174.900 0.037 0.000 0.990 183 G CA -0.036 45.080 45.100 0.027 0.000 0.646 183 G HN 0.388 nan 8.290 nan 0.000 0.517 184 D N 0.702 121.134 120.400 0.053 0.000 2.313 184 D HA 0.587 5.227 4.640 -0.000 0.000 0.247 184 D C 1.069 177.417 176.300 0.080 0.000 1.094 184 D CA 0.232 54.271 54.000 0.064 0.000 0.925 184 D CB 1.356 42.203 40.800 0.078 0.000 1.188 184 D HN 0.757 nan 8.370 nan 0.000 0.430 185 I N -2.455 118.158 120.570 0.072 0.000 2.603 185 I HA 0.606 4.776 4.170 -0.000 0.000 0.300 185 I C -0.558 175.613 176.117 0.090 0.000 1.017 185 I CA -0.576 60.766 61.300 0.071 0.000 1.098 185 I CB 2.238 40.261 38.000 0.039 0.000 1.279 185 I HN -0.019 nan 8.210 nan 0.000 0.437 186 T N 3.033 117.643 114.554 0.093 0.000 2.848 186 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 186 T C -0.205 174.518 174.700 0.038 0.000 0.995 186 T CA -0.591 61.566 62.100 0.095 0.000 0.970 186 T CB 1.697 70.656 68.868 0.151 0.000 0.976 186 T HN 0.917 nan 8.240 nan 0.000 0.441 187 T N 0.386 114.961 114.554 0.034 0.000 2.906 187 T HA 0.867 5.216 4.350 -0.000 0.000 0.295 187 T C -0.811 173.898 174.700 0.015 0.000 1.075 187 T CA -0.893 61.217 62.100 0.016 0.000 1.005 187 T CB 1.724 70.602 68.868 0.018 0.000 1.136 187 T HN 0.701 nan 8.240 nan 0.000 0.498 188 I N 0.353 120.929 120.570 0.010 0.000 2.785 188 I HA 0.665 4.835 4.170 -0.000 0.000 0.293 188 I C -1.812 174.321 176.117 0.027 0.000 1.446 188 I CA -0.789 60.520 61.300 0.016 0.000 1.028 188 I CB 1.698 39.698 38.000 0.001 0.000 1.349 188 I HN 1.239 nan 8.210 nan 0.000 0.438 189 A N 5.062 127.902 122.820 0.034 0.000 2.587 189 A HA 0.894 5.214 4.320 -0.000 0.000 0.293 189 A C -1.510 176.103 177.584 0.049 0.000 1.087 189 A CA -0.428 51.635 52.037 0.044 0.000 0.692 189 A CB 2.182 21.201 19.000 0.030 0.000 1.291 189 A HN 0.636 nan 8.150 nan 0.000 0.407 190 Q N 0.035 119.875 119.800 0.066 0.000 2.545 190 Q HA 0.487 4.826 4.340 -0.000 0.000 0.273 190 Q C -2.140 173.911 176.000 0.086 0.000 0.975 190 Q CA -0.421 55.421 55.803 0.064 0.000 0.876 190 Q CB 1.912 30.688 28.738 0.063 0.000 1.472 190 Q HN 0.863 nan 8.270 nan 0.000 0.389 191 V N 3.442 123.396 119.914 0.065 0.000 2.427 191 V HA 0.509 4.629 4.120 -0.000 0.000 0.268 191 V C -0.587 175.560 176.094 0.089 0.000 1.046 191 V CA -0.147 62.199 62.300 0.076 0.000 0.970 191 V CB 0.983 32.829 31.823 0.037 0.000 1.001 191 V HN 0.579 nan 8.190 nan 0.000 0.476 192 V N 4.033 124.035 119.914 0.147 0.000 2.488 192 V HA 0.308 4.427 4.120 -0.000 0.000 0.293 192 V C -0.361 175.815 176.094 0.136 0.000 1.027 192 V CA -0.804 61.560 62.300 0.107 0.000 0.862 192 V CB 1.874 33.748 31.823 0.084 0.000 1.008 192 V HN 0.786 nan 8.190 nan 0.000 0.428 193 D N 4.151 124.588 120.400 0.063 0.000 2.416 193 D HA 0.247 4.887 4.640 -0.000 0.000 0.240 193 D C 1.120 177.413 176.300 -0.012 0.000 1.250 193 D CA 0.178 54.200 54.000 0.037 0.000 0.967 193 D CB 0.864 41.648 40.800 -0.026 0.000 1.059 193 D HN 0.472 nan 8.370 nan 0.000 0.512 194 L N 3.239 124.480 121.223 0.030 0.000 1.989 194 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 194 L C 2.433 179.202 176.870 -0.169 0.000 1.071 194 L CA 1.127 55.951 54.840 -0.027 0.000 0.749 194 L CB -0.383 41.693 42.059 0.029 0.000 0.890 194 L HN 0.403 nan 8.230 nan 0.000 0.431 195 K N 0.476 120.634 120.400 -0.404 0.000 2.293 195 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 195 K C 1.487 177.593 176.600 -0.824 0.000 1.045 195 K CA 1.437 57.023 56.287 -1.168 0.000 0.933 195 K CB 0.004 31.910 32.500 -0.991 0.000 0.736 195 K HN 0.351 nan 8.250 nan 0.000 0.463 196 A N -0.284 122.318 122.820 -0.362 0.000 2.390 196 A HA 0.152 4.471 4.320 -0.000 0.000 0.232 196 A C 1.041 178.575 177.584 -0.084 0.000 1.233 196 A CA -0.212 51.702 52.037 -0.205 0.000 0.907 196 A CB 0.359 19.271 19.000 -0.147 0.000 0.967 196 A HN 0.095 nan 8.150 nan 0.000 0.512 197 K N -1.079 119.298 120.400 -0.038 0.000 2.502 197 K HA 0.422 4.742 4.320 -0.000 0.000 0.211 197 K C -0.384 176.329 176.600 0.188 0.000 1.259 197 K CA 0.385 56.694 56.287 0.037 0.000 0.983 197 K CB 0.600 33.100 32.500 0.000 0.000 1.054 197 K HN 0.399 nan 8.250 nan 0.000 0.572 198 L N 2.026 123.369 121.223 0.201 0.000 2.350 198 L HA 0.458 4.798 4.340 -0.000 0.000 0.260 198 L C -2.460 174.671 176.870 0.436 0.000 1.015 198 L CA -2.127 52.865 54.840 0.252 0.000 0.821 198 L CB 2.388 44.527 42.059 0.133 0.000 1.370 198 L HN -0.154 nan 8.230 nan 0.000 0.416 199 P HA 0.118 nan 4.420 nan 0.000 0.275 199 P C -0.244 177.122 177.300 0.111 0.000 1.266 199 P CA -0.269 62.975 63.100 0.241 0.000 0.793 199 P CB 0.745 32.474 31.700 0.048 0.000 1.074 200 E N -0.096 119.791 120.200 -0.522 0.000 2.118 200 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 200 E C 0.476 176.854 176.600 -0.371 0.000 0.992 200 E CA 1.168 56.925 56.400 -1.073 0.000 0.804 200 E CB -0.096 28.972 29.700 -1.054 0.000 0.741 200 E HN 0.376 nan 8.360 nan 0.000 0.458 201 R N 0.563 120.948 120.500 -0.191 0.000 2.514 201 R HA 0.446 4.785 4.340 -0.000 0.000 0.301 201 R C -0.550 175.725 176.300 -0.041 0.000 0.962 201 R CA -0.513 55.544 56.100 -0.071 0.000 0.882 201 R CB 2.167 32.426 30.300 -0.069 0.000 1.143 201 R HN -0.060 nan 8.270 nan 0.000 0.452 202 V N -1.662 118.247 119.914 -0.008 0.000 3.202 202 V HA 0.606 4.726 4.120 -0.000 0.000 0.306 202 V C -1.143 174.903 176.094 -0.080 0.000 1.283 202 V CA -1.226 61.023 62.300 -0.086 0.000 1.065 202 V CB 2.396 34.123 31.823 -0.159 0.000 1.079 202 V HN 0.617 nan 8.190 nan 0.000 0.448 203 K N 0.564 120.836 120.400 -0.213 0.000 2.267 203 K HA 0.735 5.054 4.320 -0.000 0.000 0.246 203 K C -1.900 174.408 176.600 -0.486 0.000 0.954 203 K CA -0.377 55.804 56.287 -0.177 0.000 0.824 203 K CB 2.240 34.644 32.500 -0.161 0.000 1.167 203 K HN 0.570 nan 8.250 nan 0.000 0.431 204 F N 0.222 119.958 119.950 -0.357 0.000 2.469 204 F HA 0.628 5.155 4.527 -0.000 0.000 0.332 204 F C 0.751 176.201 175.800 -0.583 0.000 1.103 204 F CA -0.133 57.544 58.000 -0.538 0.000 0.979 204 F CB 2.242 41.057 39.000 -0.308 0.000 1.137 204 F HN 0.661 nan 8.300 nan 0.000 0.463 205 G N 1.509 109.639 108.800 -1.117 0.000 2.488 205 G HA2 0.580 4.540 3.960 -0.000 0.000 0.301 205 G HA3 0.580 4.540 3.960 -0.000 0.000 0.301 205 G C -2.200 171.973 174.900 -1.212 0.000 1.339 205 G CA -0.770 43.677 45.100 -1.089 0.000 0.803 205 G HN 0.281 nan 8.290 nan 0.000 0.482 206 F N 0.085 119.853 119.950 -0.303 0.000 2.522 206 F HA 0.829 5.355 4.527 -0.001 0.000 0.324 206 F C 0.574 176.351 175.800 -0.038 0.000 1.077 206 F CA -0.820 57.082 58.000 -0.163 0.000 0.944 206 F CB 2.703 41.478 39.000 -0.374 0.000 1.175 206 F HN 0.511 nan 8.300 nan 0.000 0.468 207 S N 1.186 116.901 115.700 0.025 0.000 2.546 207 S HA 0.912 5.382 4.470 -0.000 0.000 0.274 207 S C -1.409 173.029 174.600 -0.271 0.000 1.121 207 S CA -0.352 57.728 58.200 -0.201 0.000 0.887 207 S CB 1.433 64.334 63.200 -0.500 0.000 1.094 207 S HN 1.026 nan 8.310 nan 0.000 0.474 208 A N 2.020 124.644 122.820 -0.326 0.000 2.515 208 A HA 0.959 5.278 4.320 -0.000 0.000 0.296 208 A C -0.573 176.774 177.584 -0.394 0.000 1.094 208 A CA -0.406 51.335 52.037 -0.493 0.000 0.718 208 A CB 1.671 20.176 19.000 -0.824 0.000 1.307 208 A HN 1.752 nan 8.150 nan 0.000 0.408 209 S N -0.291 115.185 115.700 -0.372 0.000 2.550 209 S HA 0.865 5.335 4.470 -0.000 0.000 0.270 209 S C -0.246 174.302 174.600 -0.088 0.000 1.145 209 S CA -0.052 58.033 58.200 -0.192 0.000 0.852 209 S CB 1.281 64.391 63.200 -0.150 0.000 1.119 209 S HN 2.128 nan 8.310 nan 0.000 0.465 210 G N 0.518 109.283 108.800 -0.059 0.000 2.816 210 G HA2 0.798 4.757 3.960 -0.000 0.000 0.288 210 G HA3 0.798 4.757 3.960 -0.000 0.000 0.288 210 G C -0.401 174.453 174.900 -0.077 0.000 1.334 210 G CA -0.308 44.763 45.100 -0.048 0.000 0.978 210 G HN 1.492 nan 8.290 nan 0.000 0.493 211 S N -1.217 114.422 115.700 -0.102 0.000 2.998 211 S HA 0.478 4.948 4.470 -0.000 0.000 0.307 211 S C 1.338 175.901 174.600 -0.061 0.000 1.063 211 S CA -0.451 57.695 58.200 -0.089 0.000 0.895 211 S CB 0.696 63.816 63.200 -0.133 0.000 1.362 211 S HN 0.546 nan 8.310 nan 0.000 0.657 212 L N 0.512 121.713 121.223 -0.036 0.000 2.007 212 L HA 0.208 4.547 4.340 -0.000 0.000 0.205 212 L C 2.264 179.178 176.870 0.072 0.000 1.073 212 L CA 1.971 56.819 54.840 0.012 0.000 0.744 212 L CB -1.002 41.063 42.059 0.010 0.000 0.898 212 L HN 0.901 nan 8.230 nan 0.000 0.435 213 G N -1.405 107.422 108.800 0.044 0.000 2.662 213 G HA2 0.071 4.030 3.960 -0.000 0.000 0.212 213 G HA3 0.071 4.030 3.960 -0.000 0.000 0.212 213 G C 0.691 175.677 174.900 0.143 0.000 1.141 213 G CA 0.415 45.584 45.100 0.115 0.000 0.797 213 G HN 0.470 nan 8.290 nan 0.000 0.531 214 G N 0.413 109.188 108.800 -0.041 0.000 2.377 214 G HA2 0.617 4.577 3.960 -0.000 0.000 0.316 214 G HA3 0.617 4.577 3.960 -0.000 0.000 0.316 214 G C -0.555 174.274 174.900 -0.117 0.000 1.115 214 G CA -0.657 44.381 45.100 -0.104 0.000 0.952 214 G HN 0.250 nan 8.290 nan 0.000 0.441 215 R N 1.544 121.961 120.500 -0.139 0.000 2.626 215 R HA 0.522 4.861 4.340 -0.000 0.000 0.274 215 R C -0.672 175.507 176.300 -0.203 0.000 1.031 215 R CA -0.824 55.118 56.100 -0.262 0.000 0.898 215 R CB 2.414 32.336 30.300 -0.632 0.000 1.222 215 R HN 0.803 nan 8.270 nan 0.000 0.455 216 Q N 1.564 121.251 119.800 -0.189 0.000 2.707 216 Q HA 0.510 4.850 4.340 -0.000 0.000 0.307 216 Q C -1.177 174.633 176.000 -0.315 0.000 0.934 216 Q CA -0.990 54.672 55.803 -0.234 0.000 0.753 216 Q CB 1.434 30.019 28.738 -0.255 0.000 1.478 216 Q HN 0.453 nan 8.270 nan 0.000 0.458 217 I N 1.809 122.210 120.570 -0.281 0.000 2.315 217 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 217 I C -0.980 174.966 176.117 -0.285 0.000 1.006 217 I CA -0.594 60.586 61.300 -0.199 0.000 1.265 217 I CB 0.637 38.587 38.000 -0.084 0.000 1.387 217 I HN 0.545 nan 8.210 nan 0.000 0.475 218 H N 6.752 125.801 119.070 -0.034 0.000 2.551 218 H HA 0.565 5.121 4.556 -0.001 0.000 0.321 218 H C -0.826 174.473 175.328 -0.050 0.000 1.028 218 H CA -0.453 55.565 56.048 -0.050 0.000 1.215 218 H CB 1.097 30.801 29.762 -0.097 0.000 1.414 218 H HN 0.367 nan 8.280 nan 0.000 0.480 219 L N 4.230 125.503 121.223 0.084 0.000 2.362 219 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 219 L C -0.682 176.203 176.870 0.025 0.000 0.998 219 L CA -0.925 53.942 54.840 0.045 0.000 0.820 219 L CB 1.808 43.905 42.059 0.063 0.000 1.270 219 L HN 0.525 nan 8.230 nan 0.000 0.415 220 I N 3.104 123.626 120.570 -0.081 0.000 2.321 220 I HA 0.306 4.475 4.170 -0.000 0.000 0.291 220 I C 0.933 177.084 176.117 0.056 0.000 0.998 220 I CA -0.053 61.147 61.300 -0.167 0.000 1.227 220 I CB 1.475 39.173 38.000 -0.503 0.000 1.368 220 I HN 0.712 nan 8.210 nan 0.000 0.466 221 R N 3.165 123.766 120.500 0.167 0.000 2.175 221 R HA 0.141 4.480 4.340 -0.000 0.000 0.202 221 R C 0.285 176.822 176.300 0.395 0.000 1.018 221 R CA 0.406 56.659 56.100 0.255 0.000 1.029 221 R CB 0.330 30.725 30.300 0.158 0.000 0.959 221 R HN 0.792 nan 8.270 nan 0.000 0.480 222 S N -1.683 114.279 115.700 0.436 0.000 2.611 222 S HA 0.509 4.979 4.470 -0.000 0.000 0.268 222 S C -2.164 172.863 174.600 0.711 0.000 1.156 222 S CA -1.016 57.473 58.200 0.482 0.000 0.817 222 S CB 1.956 65.323 63.200 0.278 0.000 1.122 222 S HN 0.259 nan 8.310 nan 0.000 0.466 223 W N 1.728 123.316 121.300 0.480 0.000 4.000 223 W HA 0.592 5.252 4.660 -0.000 0.000 0.302 223 W C -1.574 175.178 176.519 0.389 0.000 1.206 223 W CA -0.220 57.474 57.345 0.581 0.000 1.286 223 W CB 1.164 31.158 29.460 0.890 0.000 1.234 223 W HN 1.247 nan 8.180 nan 0.000 0.477 224 S N 4.767 120.607 115.700 0.233 0.000 2.513 224 S HA 0.891 5.361 4.470 -0.000 0.000 0.299 224 S C -1.433 172.900 174.600 -0.446 0.000 1.087 224 S CA -0.610 57.461 58.200 -0.215 0.000 1.012 224 S CB 2.451 65.588 63.200 -0.104 0.000 1.044 224 S HN 0.680 nan 8.310 nan 0.000 0.485 225 F N 1.110 120.340 119.950 -1.201 0.000 2.596 225 F HA 0.655 5.181 4.527 -0.000 0.000 0.311 225 F C -1.313 173.918 175.800 -0.949 0.000 1.116 225 F CA -0.057 57.237 58.000 -1.176 0.000 0.957 225 F CB 2.099 39.986 39.000 -1.854 0.000 1.250 225 F HN 0.722 nan 8.300 nan 0.000 0.444 226 T N 3.511 117.262 114.554 -1.338 0.000 2.991 226 T HA 0.536 4.886 4.350 -0.000 0.000 0.303 226 T C -1.243 172.942 174.700 -0.857 0.000 1.015 226 T CA -0.846 60.733 62.100 -0.869 0.000 1.007 226 T CB 1.451 70.047 68.868 -0.454 0.000 1.034 226 T HN 0.664 nan 8.240 nan 0.000 0.446 227 S N 1.739 117.136 115.700 -0.506 0.000 2.526 227 S HA 0.857 5.327 4.470 -0.000 0.000 0.293 227 S C -0.773 173.806 174.600 -0.035 0.000 1.092 227 S CA -0.764 57.337 58.200 -0.165 0.000 0.980 227 S CB 2.032 65.265 63.200 0.056 0.000 1.048 227 S HN 0.502 nan 8.310 nan 0.000 0.483 228 T N 2.790 117.355 114.554 0.018 0.000 2.879 228 T HA 0.565 4.914 4.350 -0.000 0.000 0.290 228 T C -1.396 173.346 174.700 0.070 0.000 0.993 228 T CA -0.448 61.668 62.100 0.025 0.000 0.975 228 T CB 1.193 70.055 68.868 -0.010 0.000 0.981 228 T HN 0.675 nan 8.240 nan 0.000 0.439 229 L N 4.557 125.827 121.223 0.078 0.000 2.313 229 L HA 0.657 4.997 4.340 -0.000 0.000 0.283 229 L C -0.861 176.050 176.870 0.069 0.000 1.013 229 L CA -0.624 54.275 54.840 0.099 0.000 0.816 229 L CB 0.890 43.021 42.059 0.119 0.000 1.236 229 L HN 0.652 nan 8.230 nan 0.000 0.419 230 I N 3.986 124.595 120.570 0.066 0.000 2.416 230 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 230 I C 0.130 176.278 176.117 0.052 0.000 1.051 230 I CA -0.166 61.163 61.300 0.047 0.000 1.375 230 I CB 1.262 39.284 38.000 0.037 0.000 1.407 230 I HN 0.723 nan 8.210 nan 0.000 0.516 231 T N 1.509 116.087 114.554 0.040 0.000 3.254 231 T HA 0.510 4.860 4.350 -0.000 0.000 0.385 231 T C -0.227 174.491 174.700 0.030 0.000 1.528 231 T CA -0.588 61.535 62.100 0.038 0.000 1.212 231 T CB 0.702 69.590 68.868 0.032 0.000 1.145 231 T HN 0.748 nan 8.240 nan 0.000 0.631 232 T N 0.000 114.574 114.554 0.033 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.116 62.100 0.026 0.000 1.349 232 T CB 0.000 68.880 68.868 0.019 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658