REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1v6o_1_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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 E N 1.130 121.350 120.200 0.033 0.000 2.167 2 E HA 0.581 4.931 4.350 -0.000 0.000 0.284 2 E C -0.686 175.938 176.600 0.039 0.000 1.016 2 E CA 0.052 56.475 56.400 0.038 0.000 0.817 2 E CB 0.796 30.526 29.700 0.049 0.000 1.080 2 E HN 0.344 nan 8.360 nan 0.000 0.397 3 T N 3.677 118.247 114.554 0.028 0.000 2.881 3 T HA 0.327 4.677 4.350 -0.000 0.000 0.291 3 T C -0.881 173.831 174.700 0.021 0.000 0.990 3 T CA -0.556 61.551 62.100 0.012 0.000 0.976 3 T CB 1.336 70.193 68.868 -0.019 0.000 0.970 3 T HN 0.212 nan 8.240 nan 0.000 0.438 4 V N 3.515 123.450 119.914 0.036 0.000 2.483 4 V HA 0.864 4.984 4.120 -0.000 0.000 0.295 4 V C -0.160 175.925 176.094 -0.014 0.000 1.035 4 V CA -0.699 61.650 62.300 0.082 0.000 0.896 4 V CB 1.673 33.618 31.823 0.202 0.000 0.986 4 V HN 1.080 nan 8.190 nan 0.000 0.447 5 S N 4.237 119.921 115.700 -0.027 0.000 2.584 5 S HA 0.782 5.252 4.470 -0.000 0.000 0.280 5 S C -1.085 173.415 174.600 -0.167 0.000 1.162 5 S CA -0.801 57.271 58.200 -0.213 0.000 0.951 5 S CB 1.247 64.312 63.200 -0.224 0.000 1.108 5 S HN 0.866 nan 8.310 nan 0.000 0.464 6 F N 0.206 119.978 119.950 -0.295 0.000 2.664 6 F HA 0.940 5.467 4.527 -0.000 0.000 0.329 6 F C -0.727 174.789 175.800 -0.473 0.000 1.090 6 F CA -1.127 56.623 58.000 -0.417 0.000 0.978 6 F CB 1.344 40.019 39.000 -0.542 0.000 1.378 6 F HN 0.710 nan 8.300 nan 0.000 0.495 7 N N 0.263 118.748 118.700 -0.358 0.000 2.648 7 N HA 0.467 5.206 4.740 -0.000 0.000 0.272 7 N C -2.406 172.867 175.510 -0.396 0.000 1.118 7 N CA -0.362 52.508 53.050 -0.299 0.000 0.973 7 N CB 1.018 39.379 38.487 -0.211 0.000 1.565 7 N HN 0.606 nan 8.380 nan 0.000 0.542 8 F N 2.061 122.071 119.950 0.100 0.000 2.427 8 F HA 0.471 4.998 4.527 -0.000 0.000 0.348 8 F C 0.987 176.692 175.800 -0.159 0.000 1.125 8 F CA -0.881 57.066 58.000 -0.087 0.000 0.989 8 F CB 1.666 40.518 39.000 -0.247 0.000 1.165 8 F HN 0.421 nan 8.300 nan 0.000 0.442 9 N N 1.184 119.872 118.700 -0.019 0.000 2.236 9 N HA 0.069 4.809 4.740 -0.000 0.000 0.196 9 N C -0.267 175.184 175.510 -0.099 0.000 1.114 9 N CA 0.199 53.237 53.050 -0.020 0.000 0.859 9 N CB 0.663 39.150 38.487 -0.000 0.000 0.982 9 N HN 0.658 nan 8.380 nan 0.000 0.493 10 S N -1.051 114.473 115.700 -0.294 0.000 2.643 10 S HA 0.654 5.124 4.470 -0.000 0.000 0.266 10 S C -1.472 172.756 174.600 -0.620 0.000 1.130 10 S CA -0.886 57.133 58.200 -0.302 0.000 0.817 10 S CB 1.128 64.299 63.200 -0.047 0.000 1.107 10 S HN -0.063 nan 8.310 nan 0.000 0.471 11 F N 0.673 120.723 119.950 0.166 0.000 2.650 11 F HA 0.866 5.392 4.527 -0.000 0.000 0.320 11 F C 0.012 175.898 175.800 0.142 0.000 1.091 11 F CA -0.295 57.797 58.000 0.153 0.000 0.962 11 F CB 2.489 41.553 39.000 0.106 0.000 1.363 11 F HN 0.982 nan 8.300 nan 0.000 0.482 12 S N -0.848 115.065 115.700 0.355 0.000 2.562 12 S HA 0.407 4.876 4.470 -0.000 0.000 0.274 12 S C -1.467 173.240 174.600 0.179 0.000 1.160 12 S CA -1.246 57.083 58.200 0.215 0.000 0.933 12 S CB 1.190 64.481 63.200 0.152 0.000 1.100 12 S HN 0.611 nan 8.310 nan 0.000 0.468 13 E N 1.040 121.282 120.200 0.070 0.000 2.467 13 E HA 0.370 4.720 4.350 -0.000 0.000 0.264 13 E C 1.366 177.950 176.600 -0.026 0.000 1.020 13 E CA 0.857 57.208 56.400 -0.082 0.000 0.945 13 E CB -0.029 29.580 29.700 -0.151 0.000 0.942 13 E HN 1.334 nan 8.360 nan 0.000 0.449 14 G N 2.857 111.620 108.800 -0.062 0.000 2.268 14 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.240 14 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.240 14 G C 0.263 175.198 174.900 0.058 0.000 1.010 14 G CA 0.177 45.273 45.100 -0.007 0.000 0.618 14 G HN 0.695 nan 8.290 nan 0.000 0.516 15 N N 2.379 121.152 118.700 0.122 0.000 2.418 15 N HA 0.269 5.008 4.740 -0.000 0.000 0.277 15 N C -0.159 175.432 175.510 0.135 0.000 1.317 15 N CA -0.439 52.706 53.050 0.158 0.000 0.922 15 N CB 0.872 39.507 38.487 0.246 0.000 1.194 15 N HN 0.213 nan 8.380 nan 0.000 0.485 16 P HA -0.155 nan 4.420 nan 0.000 0.226 16 P C 0.516 177.813 177.300 -0.005 0.000 1.146 16 P CA 0.799 63.919 63.100 0.035 0.000 0.773 16 P CB 0.158 31.867 31.700 0.014 0.000 0.772 17 A N -0.597 122.241 122.820 0.031 0.000 2.167 17 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 17 A C 1.303 178.799 177.584 -0.147 0.000 1.151 17 A CA 0.392 52.391 52.037 -0.065 0.000 0.735 17 A CB -0.559 18.542 19.000 0.170 0.000 0.802 17 A HN 0.200 nan 8.150 nan 0.000 0.467 18 I N 0.428 120.974 120.570 -0.039 0.000 2.436 18 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 18 I C -0.915 175.187 176.117 -0.025 0.000 1.010 18 I CA -0.493 60.739 61.300 -0.114 0.000 1.098 18 I CB 1.930 39.822 38.000 -0.180 0.000 1.266 18 I HN 0.162 nan 8.210 nan 0.000 0.434 19 N N 5.561 124.184 118.700 -0.129 0.000 2.438 19 N HA 0.521 5.261 4.740 -0.000 0.000 0.282 19 N C -1.414 174.039 175.510 -0.096 0.000 1.037 19 N CA -0.536 52.504 53.050 -0.018 0.000 0.942 19 N CB 1.420 39.866 38.487 -0.068 0.000 1.136 19 N HN 0.240 nan 8.380 nan 0.000 0.481 20 F N 1.260 121.162 119.950 -0.079 0.000 2.480 20 F HA 0.408 4.935 4.527 -0.000 0.000 0.329 20 F C 0.382 176.143 175.800 -0.064 0.000 1.091 20 F CA -0.516 57.437 58.000 -0.078 0.000 0.972 20 F CB 1.571 40.527 39.000 -0.073 0.000 1.150 20 F HN 0.216 nan 8.300 nan 0.000 0.467 21 Q N 0.868 120.721 119.800 0.088 0.000 2.421 21 Q HA 0.632 4.972 4.340 -0.000 0.000 0.280 21 Q C 0.084 176.095 176.000 0.017 0.000 1.085 21 Q CA -0.761 55.062 55.803 0.033 0.000 0.807 21 Q CB 2.845 31.579 28.738 -0.007 0.000 1.405 21 Q HN 0.949 nan 8.270 nan 0.000 0.419 22 G N 1.534 110.333 108.800 -0.000 0.000 2.598 22 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.244 22 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.244 22 G C -0.475 174.424 174.900 -0.001 0.000 1.302 22 G CA -0.089 45.002 45.100 -0.016 0.000 0.903 22 G HN 0.796 nan 8.290 nan 0.000 0.575 23 D N 0.646 121.038 120.400 -0.015 0.000 2.494 23 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 23 D C 1.210 177.517 176.300 0.011 0.000 1.223 23 D CA 0.304 54.300 54.000 -0.008 0.000 0.865 23 D CB 0.048 40.834 40.800 -0.022 0.000 0.974 23 D HN 0.355 nan 8.370 nan 0.000 0.491 24 V N 0.749 120.690 119.914 0.045 0.000 2.963 24 V HA 0.228 4.348 4.120 -0.000 0.000 0.306 24 V C 0.869 177.034 176.094 0.117 0.000 1.077 24 V CA 0.240 62.598 62.300 0.097 0.000 1.124 24 V CB 1.485 33.419 31.823 0.185 0.000 0.987 24 V HN 0.282 nan 8.190 nan 0.000 0.487 25 T N 2.237 116.863 114.554 0.119 0.000 2.885 25 T HA 0.503 4.853 4.350 -0.000 0.000 0.322 25 T C -1.485 173.278 174.700 0.104 0.000 1.387 25 T CA -0.515 61.629 62.100 0.074 0.000 1.041 25 T CB 1.681 70.564 68.868 0.025 0.000 1.287 25 T HN 0.352 nan 8.240 nan 0.000 0.491 26 V N 4.896 124.860 119.914 0.083 0.000 2.347 26 V HA 0.458 4.578 4.120 -0.000 0.000 0.280 26 V C 0.430 176.574 176.094 0.083 0.000 1.021 26 V CA -0.776 61.594 62.300 0.117 0.000 0.847 26 V CB 1.000 32.909 31.823 0.144 0.000 0.990 26 V HN 0.820 nan 8.190 nan 0.000 0.444 27 L N 3.770 125.048 121.223 0.092 0.000 2.452 27 L HA 0.186 4.526 4.340 -0.000 0.000 0.267 27 L C 1.778 178.694 176.870 0.077 0.000 1.188 27 L CA -0.059 54.825 54.840 0.073 0.000 0.821 27 L CB 0.952 43.054 42.059 0.072 0.000 1.102 27 L HN 0.832 nan 8.230 nan 0.000 0.470 28 S N -0.231 115.503 115.700 0.057 0.000 2.528 28 S HA -0.178 4.292 4.470 -0.000 0.000 0.244 28 S C 0.833 175.470 174.600 0.061 0.000 0.982 28 S CA 1.208 59.439 58.200 0.052 0.000 0.953 28 S CB -0.969 62.253 63.200 0.037 0.000 0.754 28 S HN 0.889 nan 8.310 nan 0.000 0.529 29 N N -0.619 118.125 118.700 0.074 0.000 2.338 29 N HA 0.424 5.164 4.740 -0.000 0.000 0.251 29 N C 0.933 176.506 175.510 0.106 0.000 1.199 29 N CA -0.116 52.980 53.050 0.077 0.000 0.879 29 N CB 0.508 39.034 38.487 0.066 0.000 1.159 29 N HN 0.340 nan 8.380 nan 0.000 0.514 30 G N 0.740 109.622 108.800 0.136 0.000 2.189 30 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 30 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 30 G C -0.454 174.638 174.900 0.319 0.000 0.975 30 G CA 0.005 45.226 45.100 0.202 0.000 0.644 30 G HN 0.581 nan 8.290 nan 0.000 0.537 31 N N -0.297 118.544 118.700 0.235 0.000 2.530 31 N HA 0.561 5.301 4.740 -0.000 0.000 0.277 31 N C 0.034 175.652 175.510 0.179 0.000 1.168 31 N CA -0.466 52.725 53.050 0.236 0.000 0.979 31 N CB 0.898 39.469 38.487 0.139 0.000 1.141 31 N HN 0.203 nan 8.380 nan 0.000 0.459 32 I N 1.578 122.194 120.570 0.077 0.000 2.336 32 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 32 I C -0.041 176.057 176.117 -0.032 0.000 0.991 32 I CA -0.377 60.886 61.300 -0.062 0.000 1.227 32 I CB 1.485 39.257 38.000 -0.381 0.000 1.366 32 I HN 0.420 nan 8.210 nan 0.000 0.466 33 Q N 6.194 125.998 119.800 0.006 0.000 2.400 33 Q HA 0.353 4.692 4.340 -0.000 0.000 0.255 33 Q C 0.213 176.216 176.000 0.005 0.000 1.008 33 Q CA -0.485 55.327 55.803 0.016 0.000 0.841 33 Q CB 1.357 30.112 28.738 0.028 0.000 1.220 33 Q HN 0.757 nan 8.270 nan 0.000 0.474 34 L N 2.087 123.305 121.223 -0.009 0.000 2.141 34 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 34 L C 1.121 177.973 176.870 -0.030 0.000 1.094 34 L CA 1.082 55.895 54.840 -0.046 0.000 0.763 34 L CB -0.372 41.618 42.059 -0.116 0.000 0.908 34 L HN 0.668 nan 8.230 nan 0.000 0.437 35 T N -4.010 110.558 114.554 0.024 0.000 2.927 35 T HA 0.282 4.632 4.350 -0.000 0.000 0.286 35 T C -0.319 174.381 174.700 -0.001 0.000 1.040 35 T CA -0.804 61.301 62.100 0.008 0.000 1.010 35 T CB 2.162 71.056 68.868 0.043 0.000 1.177 35 T HN -0.104 nan 8.240 nan 0.000 0.546 36 N N 0.800 119.485 118.700 -0.025 0.000 2.444 36 N HA 0.207 4.947 4.740 -0.000 0.000 0.262 36 N C 0.020 175.488 175.510 -0.070 0.000 0.974 36 N CA -0.591 52.436 53.050 -0.038 0.000 0.933 36 N CB 1.114 39.579 38.487 -0.036 0.000 1.137 36 N HN 0.447 nan 8.380 nan 0.000 0.498 37 L N 3.183 124.357 121.223 -0.082 0.000 2.700 37 L HA 0.103 4.443 4.340 -0.000 0.000 0.240 37 L C 1.021 177.790 176.870 -0.167 0.000 1.162 37 L CA 0.641 55.392 54.840 -0.148 0.000 0.874 37 L CB -0.633 41.356 42.059 -0.117 0.000 1.001 37 L HN 0.557 nan 8.230 nan 0.000 0.447 38 N N -1.502 117.136 118.700 -0.102 0.000 2.118 38 N HA 0.113 4.853 4.740 -0.000 0.000 0.226 38 N C 0.180 175.661 175.510 -0.048 0.000 1.305 38 N CA -0.002 53.009 53.050 -0.064 0.000 0.890 38 N CB 1.187 39.659 38.487 -0.026 0.000 1.118 38 N HN 0.258 nan 8.380 nan 0.000 0.511 39 K N 1.131 121.494 120.400 -0.063 0.000 2.123 39 K HA 0.464 4.784 4.320 -0.000 0.000 0.259 39 K C -0.265 176.305 176.600 -0.049 0.000 0.960 39 K CA -0.531 55.730 56.287 -0.044 0.000 0.872 39 K CB 2.666 35.142 32.500 -0.040 0.000 1.079 39 K HN -0.268 nan 8.250 nan 0.000 0.440 40 V N 2.652 122.549 119.914 -0.027 0.000 2.686 40 V HA 0.041 4.161 4.120 -0.000 0.000 0.295 40 V C 0.378 176.454 176.094 -0.030 0.000 1.057 40 V CA -0.388 61.900 62.300 -0.021 0.000 1.012 40 V CB 0.766 32.588 31.823 -0.002 0.000 1.006 40 V HN 0.927 nan 8.190 nan 0.000 0.477 41 N N 1.643 120.322 118.700 -0.034 0.000 2.714 41 N HA -0.178 4.562 4.740 -0.000 0.000 0.252 41 N C 0.150 175.630 175.510 -0.050 0.000 1.014 41 N CA 0.444 53.470 53.050 -0.041 0.000 0.735 41 N CB -0.336 38.133 38.487 -0.030 0.000 0.924 41 N HN 0.649 nan 8.380 nan 0.000 0.540 42 S N 0.431 116.097 115.700 -0.056 0.000 2.531 42 S HA 0.429 4.898 4.470 -0.000 0.000 0.279 42 S C 0.023 174.577 174.600 -0.076 0.000 1.305 42 S CA -0.381 57.784 58.200 -0.059 0.000 1.058 42 S CB 0.879 64.044 63.200 -0.057 0.000 0.899 42 S HN 0.193 nan 8.310 nan 0.000 0.493 43 V N 3.635 123.502 119.914 -0.079 0.000 2.686 43 V HA 0.782 4.902 4.120 -0.000 0.000 0.306 43 V C 0.365 176.404 176.094 -0.092 0.000 1.065 43 V CA -0.496 61.740 62.300 -0.106 0.000 0.894 43 V CB 2.001 33.755 31.823 -0.115 0.000 1.004 43 V HN 1.005 nan 8.190 nan 0.000 0.424 44 G N 4.199 112.933 108.800 -0.111 0.000 2.744 44 G HA2 0.665 4.625 3.960 -0.000 0.000 0.286 44 G HA3 0.665 4.625 3.960 -0.000 0.000 0.286 44 G C -1.023 173.818 174.900 -0.098 0.000 1.497 44 G CA -0.735 44.316 45.100 -0.082 0.000 1.070 44 G HN 0.561 nan 8.290 nan 0.000 0.539 45 R N 0.857 121.312 120.500 -0.076 0.000 2.711 45 R HA 0.740 5.080 4.340 -0.000 0.000 0.284 45 R C -1.379 174.846 176.300 -0.125 0.000 0.968 45 R CA -0.982 55.083 56.100 -0.058 0.000 0.924 45 R CB 2.982 33.282 30.300 0.000 0.000 1.162 45 R HN 0.351 nan 8.270 nan 0.000 0.465 46 V N 4.927 124.727 119.914 -0.190 0.000 2.577 46 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 46 V C -1.234 174.654 176.094 -0.344 0.000 1.042 46 V CA -0.631 61.443 62.300 -0.376 0.000 0.872 46 V CB 1.499 33.022 31.823 -0.501 0.000 0.998 46 V HN 0.584 nan 8.190 nan 0.000 0.423 47 L N 5.764 126.804 121.223 -0.305 0.000 2.323 47 L HA 0.550 4.890 4.340 -0.000 0.000 0.265 47 L C -1.112 175.692 176.870 -0.111 0.000 1.012 47 L CA -1.060 53.646 54.840 -0.224 0.000 0.820 47 L CB 1.978 43.918 42.059 -0.198 0.000 1.334 47 L HN 0.704 nan 8.230 nan 0.000 0.427 48 Y N 1.358 121.582 120.300 -0.127 0.000 2.486 48 Y HA 0.313 4.863 4.550 -0.000 0.000 0.348 48 Y C 1.055 176.841 175.900 -0.191 0.000 1.000 48 Y CA -0.147 57.806 58.100 -0.245 0.000 1.253 48 Y CB 1.160 39.326 38.460 -0.489 0.000 1.140 48 Y HN 0.753 nan 8.280 nan 0.000 0.526 49 A N 6.975 129.470 122.820 -0.542 0.000 1.873 49 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 49 A C 1.504 178.841 177.584 -0.412 0.000 1.269 49 A CA 1.829 53.616 52.037 -0.417 0.000 0.671 49 A CB -0.810 17.981 19.000 -0.349 0.000 0.842 49 A HN 0.828 nan 8.150 nan 0.000 0.460 50 M N 1.882 121.105 119.600 -0.628 0.000 2.246 50 M HA 0.146 4.626 4.480 -0.000 0.000 0.350 50 M C -2.278 173.962 176.300 -0.101 0.000 1.406 50 M CA -1.698 53.413 55.300 -0.314 0.000 1.089 50 M CB 0.623 33.072 32.600 -0.251 0.000 1.782 50 M HN 0.164 nan 8.290 nan 0.000 0.457 51 P HA 0.143 nan 4.420 nan 0.000 0.276 51 P C -1.085 176.274 177.300 0.098 0.000 1.230 51 P CA -0.303 62.816 63.100 0.031 0.000 0.776 51 P CB 0.896 32.589 31.700 -0.012 0.000 0.888 52 V N 4.710 124.720 119.914 0.159 0.000 2.617 52 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 52 V C 1.148 177.326 176.094 0.140 0.000 1.048 52 V CA -0.642 61.773 62.300 0.193 0.000 0.964 52 V CB 1.320 33.310 31.823 0.279 0.000 1.004 52 V HN 0.539 nan 8.190 nan 0.000 0.466 53 R N 4.144 124.713 120.500 0.115 0.000 2.391 53 R HA 0.288 4.628 4.340 -0.000 0.000 0.310 53 R C 1.011 177.387 176.300 0.126 0.000 1.174 53 R CA -0.273 55.857 56.100 0.050 0.000 1.118 53 R CB 0.190 30.497 30.300 0.011 0.000 1.134 53 R HN 0.860 nan 8.270 nan 0.000 0.524 54 I N 1.955 122.633 120.570 0.181 0.000 3.001 54 I HA 0.160 4.330 4.170 -0.000 0.000 0.268 54 I C -0.004 176.371 176.117 0.430 0.000 1.267 54 I CA -0.006 61.493 61.300 0.333 0.000 1.472 54 I CB -0.104 38.130 38.000 0.390 0.000 1.089 54 I HN 0.397 nan 8.210 nan 0.000 0.468 55 W N 0.144 121.524 121.300 0.133 0.000 3.419 55 W HA 0.584 5.244 4.660 -0.000 0.000 0.298 55 W C -1.817 174.754 176.519 0.087 0.000 1.260 55 W CA -1.183 56.232 57.345 0.116 0.000 1.199 55 W CB 0.494 30.024 29.460 0.117 0.000 1.349 55 W HN -0.211 nan 8.180 nan 0.000 0.557 56 S N 1.267 117.133 115.700 0.276 0.000 2.451 56 S HA 0.361 4.831 4.470 -0.000 0.000 0.301 56 S C 0.979 175.729 174.600 0.250 0.000 1.116 56 S CA 0.173 58.417 58.200 0.074 0.000 1.093 56 S CB 1.387 64.637 63.200 0.083 0.000 1.017 56 S HN 0.556 nan 8.310 nan 0.000 0.482 57 S N 3.864 119.592 115.700 0.046 0.000 2.561 57 S HA 0.111 4.581 4.470 -0.000 0.000 0.225 57 S C 1.503 176.197 174.600 0.157 0.000 0.977 57 S CA 0.338 58.686 58.200 0.246 0.000 0.926 57 S CB -0.117 63.139 63.200 0.094 0.000 0.769 57 S HN 0.810 nan 8.310 nan 0.000 0.533 58 A N 1.767 124.645 122.820 0.097 0.000 2.095 58 A HA 0.214 4.534 4.320 -0.000 0.000 0.212 58 A C 2.098 179.734 177.584 0.086 0.000 1.162 58 A CA 1.071 53.152 52.037 0.073 0.000 0.753 58 A CB -0.387 18.638 19.000 0.041 0.000 0.840 58 A HN 0.674 nan 8.150 nan 0.000 0.468 59 T N -6.377 108.245 114.554 0.113 0.000 3.058 59 T HA 0.428 4.778 4.350 -0.000 0.000 0.278 59 T C 1.386 176.161 174.700 0.125 0.000 0.974 59 T CA 1.022 63.184 62.100 0.103 0.000 0.893 59 T CB 0.270 69.192 68.868 0.089 0.000 1.138 59 T HN 1.549 nan 8.240 nan 0.000 0.529 60 G N 2.234 111.140 108.800 0.177 0.000 2.270 60 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.268 60 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.268 60 G C 0.040 175.043 174.900 0.171 0.000 0.982 60 G CA 0.342 45.543 45.100 0.169 0.000 0.628 60 G HN 0.719 nan 8.290 nan 0.000 0.544 61 N N -0.158 118.651 118.700 0.182 0.000 2.492 61 N HA 0.383 5.122 4.740 -0.000 0.000 0.260 61 N C -0.172 175.493 175.510 0.259 0.000 1.215 61 N CA 0.075 53.230 53.050 0.175 0.000 0.923 61 N CB 1.242 39.815 38.487 0.144 0.000 1.092 61 N HN 0.119 nan 8.380 nan 0.000 0.448 62 V N 1.322 121.373 119.914 0.228 0.000 2.513 62 V HA 0.535 4.655 4.120 -0.000 0.000 0.299 62 V C 0.334 176.603 176.094 0.292 0.000 1.035 62 V CA -0.843 61.643 62.300 0.311 0.000 0.889 62 V CB 1.481 33.464 31.823 0.268 0.000 0.988 62 V HN 0.768 nan 8.190 nan 0.000 0.440 63 A N 3.423 126.454 122.820 0.351 0.000 2.296 63 A HA 0.764 5.084 4.320 -0.000 0.000 0.264 63 A C 0.321 178.135 177.584 0.383 0.000 1.097 63 A CA -0.204 52.019 52.037 0.310 0.000 0.811 63 A CB 0.518 19.705 19.000 0.313 0.000 1.072 63 A HN 0.778 nan 8.150 nan 0.000 0.495 64 S N -0.883 114.984 115.700 0.278 0.000 2.607 64 S HA 0.834 5.303 4.470 -0.000 0.000 0.303 64 S C -0.964 173.795 174.600 0.265 0.000 1.086 64 S CA -0.276 58.055 58.200 0.219 0.000 0.995 64 S CB 1.172 64.388 63.200 0.026 0.000 1.084 64 S HN 0.960 nan 8.310 nan 0.000 0.507 65 F N 0.179 120.209 119.950 0.133 0.000 2.641 65 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 65 F C -1.781 173.979 175.800 -0.066 0.000 1.105 65 F CA -1.355 56.596 58.000 -0.081 0.000 0.964 65 F CB 0.929 39.867 39.000 -0.103 0.000 1.294 65 F HN 0.408 nan 8.300 nan 0.000 0.442 66 L N 2.851 124.062 121.223 -0.019 0.000 2.372 66 L HA 0.784 5.124 4.340 -0.000 0.000 0.273 66 L C -0.941 175.914 176.870 -0.025 0.000 0.989 66 L CA 0.148 54.976 54.840 -0.021 0.000 0.841 66 L CB 1.550 43.552 42.059 -0.095 0.000 1.225 66 L HN 1.044 nan 8.230 nan 0.000 0.414 67 T N 2.673 117.336 114.554 0.182 0.000 2.906 67 T HA 0.895 5.244 4.350 -0.000 0.000 0.295 67 T C -1.036 173.765 174.700 0.168 0.000 1.061 67 T CA 0.068 62.303 62.100 0.226 0.000 1.000 67 T CB 1.329 70.563 68.868 0.610 0.000 1.103 67 T HN 0.854 nan 8.240 nan 0.000 0.486 68 S N 2.489 118.308 115.700 0.198 0.000 2.541 68 S HA 0.907 5.377 4.470 -0.000 0.000 0.271 68 S C -1.249 173.511 174.600 0.265 0.000 1.133 68 S CA -0.872 57.337 58.200 0.015 0.000 0.876 68 S CB 1.412 64.595 63.200 -0.029 0.000 1.105 68 S HN 0.943 nan 8.310 nan 0.000 0.470 69 F N -1.441 118.606 119.950 0.161 0.000 2.711 69 F HA 0.891 5.418 4.527 -0.000 0.000 0.313 69 F C -0.927 174.861 175.800 -0.021 0.000 1.141 69 F CA -0.876 57.218 58.000 0.157 0.000 0.941 69 F CB 1.188 40.262 39.000 0.123 0.000 1.349 69 F HN 0.804 nan 8.300 nan 0.000 0.464 70 S N 1.276 117.139 115.700 0.272 0.000 2.647 70 S HA 0.817 5.287 4.470 -0.000 0.000 0.300 70 S C -1.197 173.424 174.600 0.035 0.000 1.129 70 S CA -0.566 57.652 58.200 0.030 0.000 1.029 70 S CB 1.029 64.228 63.200 -0.002 0.000 1.007 70 S HN 1.081 nan 8.310 nan 0.000 0.484 71 F N 0.166 120.090 119.950 -0.043 0.000 2.613 71 F HA 0.916 5.443 4.527 -0.000 0.000 0.342 71 F C -0.311 175.465 175.800 -0.038 0.000 1.066 71 F CA -1.157 56.768 58.000 -0.125 0.000 1.002 71 F CB 1.122 39.948 39.000 -0.290 0.000 1.319 71 F HN 0.755 nan 8.300 nan 0.000 0.495 72 E N 1.680 122.081 120.200 0.335 0.000 2.321 72 E HA 0.439 4.789 4.350 -0.000 0.000 0.281 72 E C -2.083 174.650 176.600 0.221 0.000 0.910 72 E CA -0.789 55.748 56.400 0.229 0.000 0.770 72 E CB 1.976 31.733 29.700 0.095 0.000 1.225 72 E HN 0.864 nan 8.360 nan 0.000 0.417 73 M N 3.513 123.238 119.600 0.207 0.000 2.383 73 M HA 0.442 4.922 4.480 -0.000 0.000 0.325 73 M C -0.741 175.575 176.300 0.026 0.000 1.092 73 M CA -0.642 54.703 55.300 0.076 0.000 0.961 73 M CB 2.205 34.866 32.600 0.102 0.000 1.672 73 M HN 0.303 nan 8.290 nan 0.000 0.438 74 K N 1.672 122.052 120.400 -0.034 0.000 2.422 74 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 74 K C -1.536 175.042 176.600 -0.038 0.000 0.933 74 K CA -0.745 55.531 56.287 -0.020 0.000 0.798 74 K CB 1.726 34.222 32.500 -0.007 0.000 1.238 74 K HN 0.526 nan 8.250 nan 0.000 0.428 75 D N 2.847 123.240 120.400 -0.011 0.000 2.357 75 D HA 0.293 4.933 4.640 -0.000 0.000 0.242 75 D C 0.025 176.335 176.300 0.017 0.000 1.153 75 D CA 0.093 54.096 54.000 0.004 0.000 0.918 75 D CB 0.732 41.543 40.800 0.019 0.000 1.181 75 D HN 0.524 nan 8.370 nan 0.000 0.435 76 I N -3.230 117.368 120.570 0.048 0.000 2.656 76 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 76 I C -0.650 175.551 176.117 0.139 0.000 1.144 76 I CA -1.143 60.203 61.300 0.077 0.000 1.038 76 I CB 1.971 40.008 38.000 0.062 0.000 1.244 76 I HN -0.082 nan 8.210 nan 0.000 0.420 77 K N 3.780 124.245 120.400 0.109 0.000 2.382 77 K HA 0.199 4.518 4.320 -0.000 0.000 0.275 77 K C -0.815 175.881 176.600 0.160 0.000 1.009 77 K CA 0.056 56.394 56.287 0.085 0.000 0.970 77 K CB 0.534 33.061 32.500 0.045 0.000 0.934 77 K HN 0.626 nan 8.250 nan 0.000 0.479 78 D N 1.406 121.790 120.400 -0.026 0.000 2.720 78 D HA 0.119 4.759 4.640 -0.000 0.000 0.285 78 D C -0.849 175.330 176.300 -0.203 0.000 1.359 78 D CA -0.152 53.775 54.000 -0.121 0.000 0.818 78 D CB 0.126 40.814 40.800 -0.188 0.000 1.108 78 D HN 0.317 nan 8.370 nan 0.000 0.474 79 Y N 0.635 120.940 120.300 0.009 0.000 2.408 79 Y HA 0.472 5.021 4.550 -0.000 0.000 0.324 79 Y C 0.661 176.576 175.900 0.025 0.000 1.302 79 Y CA -0.834 57.273 58.100 0.012 0.000 1.384 79 Y CB 0.668 39.129 38.460 0.002 0.000 1.367 79 Y HN -0.205 nan 8.280 nan 0.000 0.525 80 D N 1.087 121.613 120.400 0.211 0.000 2.217 80 D HA 0.320 4.960 4.640 -0.000 0.000 0.243 80 D C -2.663 173.734 176.300 0.162 0.000 1.054 80 D CA -1.967 52.137 54.000 0.173 0.000 0.838 80 D CB 1.099 42.025 40.800 0.210 0.000 1.162 80 D HN 0.097 nan 8.370 nan 0.000 0.472 81 P HA -0.025 nan 4.420 nan 0.000 0.267 81 P C -0.956 176.416 177.300 0.120 0.000 1.145 81 P CA 0.547 63.713 63.100 0.111 0.000 0.753 81 P CB 0.403 32.181 31.700 0.130 0.000 0.748 82 A N 2.845 125.722 122.820 0.094 0.000 3.030 82 A HA 0.364 4.683 4.320 -0.000 0.000 0.335 82 A C -0.333 177.358 177.584 0.179 0.000 1.089 82 A CA -0.330 51.763 52.037 0.094 0.000 0.807 82 A CB 0.123 19.142 19.000 0.031 0.000 1.099 82 A HN 0.403 nan 8.150 nan 0.000 0.474 83 D N 0.459 120.957 120.400 0.165 0.000 2.556 83 D HA 0.436 5.076 4.640 -0.000 0.000 0.237 83 D C 0.751 177.182 176.300 0.219 0.000 1.296 83 D CA 0.906 55.029 54.000 0.205 0.000 0.807 83 D CB 0.855 41.780 40.800 0.208 0.000 1.084 83 D HN 1.000 nan 8.370 nan 0.000 0.510 84 G N 0.159 109.118 108.800 0.264 0.000 2.325 84 G HA2 0.147 4.107 3.960 -0.000 0.000 0.285 84 G HA3 0.147 4.107 3.960 -0.000 0.000 0.285 84 G C -1.616 173.250 174.900 -0.057 0.000 1.303 84 G CA -0.999 44.224 45.100 0.205 0.000 0.970 84 G HN 0.037 nan 8.290 nan 0.000 0.490 85 I N 0.293 120.819 120.570 -0.074 0.000 2.797 85 I HA 0.780 4.950 4.170 -0.000 0.000 0.307 85 I C -0.294 175.802 176.117 -0.034 0.000 1.033 85 I CA -1.086 60.089 61.300 -0.209 0.000 1.071 85 I CB 2.221 39.937 38.000 -0.474 0.000 1.255 85 I HN 0.634 nan 8.210 nan 0.000 0.445 86 I N 3.897 124.471 120.570 0.007 0.000 2.610 86 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 86 I C -1.695 174.621 176.117 0.331 0.000 1.163 86 I CA -0.592 60.809 61.300 0.169 0.000 1.044 86 I CB 1.947 39.947 38.000 0.000 0.000 1.251 86 I HN 0.473 nan 8.210 nan 0.000 0.424 87 F N 10.174 130.303 119.950 0.298 0.000 2.390 87 F HA 0.557 5.084 4.527 -0.000 0.000 0.361 87 F C -1.101 174.809 175.800 0.182 0.000 1.124 87 F CA -0.765 57.355 58.000 0.200 0.000 1.149 87 F CB 0.391 39.597 39.000 0.344 0.000 1.160 87 F HN 0.303 nan 8.300 nan 0.000 0.501 88 F N 5.328 124.874 119.950 -0.673 0.000 2.611 88 F HA 0.850 5.377 4.527 -0.000 0.000 0.324 88 F C -1.579 173.744 175.800 -0.795 0.000 1.061 88 F CA -1.581 56.062 58.000 -0.595 0.000 0.954 88 F CB 1.282 40.052 39.000 -0.383 0.000 1.301 88 F HN 0.151 nan 8.300 nan 0.000 0.482 89 I N 1.925 122.174 120.570 -0.537 0.000 2.498 89 I HA 0.783 4.953 4.170 -0.000 0.000 0.290 89 I C -0.437 175.520 176.117 -0.267 0.000 1.032 89 I CA -0.828 59.999 61.300 -0.789 0.000 1.073 89 I CB 1.645 39.100 38.000 -0.908 0.000 1.251 89 I HN 1.024 nan 8.210 nan 0.000 0.426 90 A N 6.869 129.533 122.820 -0.261 0.000 2.533 90 A HA 0.918 5.238 4.320 -0.000 0.000 0.293 90 A C -2.978 174.488 177.584 -0.196 0.000 1.228 90 A CA -1.637 50.335 52.037 -0.109 0.000 0.689 90 A CB 1.439 20.502 19.000 0.105 0.000 1.303 90 A HN 0.380 nan 8.150 nan 0.000 0.444 91 P HA 0.180 nan 4.420 nan 0.000 0.272 91 P C 0.357 177.587 177.300 -0.117 0.000 1.223 91 P CA 0.062 63.045 63.100 -0.195 0.000 0.784 91 P CB 0.517 32.071 31.700 -0.244 0.000 0.923 92 E N 1.471 121.616 120.200 -0.091 0.000 2.209 92 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 92 E C 0.424 176.990 176.600 -0.057 0.000 0.993 92 E CA 1.660 58.017 56.400 -0.071 0.000 0.819 92 E CB -0.714 28.951 29.700 -0.059 0.000 0.745 92 E HN 0.495 nan 8.360 nan 0.000 0.477 93 D N 0.760 121.131 120.400 -0.049 0.000 2.336 93 D HA -0.057 4.583 4.640 -0.000 0.000 0.229 93 D C 0.335 176.619 176.300 -0.028 0.000 1.061 93 D CA 0.185 54.165 54.000 -0.034 0.000 0.875 93 D CB -0.014 40.772 40.800 -0.024 0.000 0.904 93 D HN -0.025 nan 8.370 nan 0.000 0.525 94 T N 0.634 115.170 114.554 -0.031 0.000 2.871 94 T HA 0.001 4.351 4.350 -0.000 0.000 0.296 94 T C -0.430 174.263 174.700 -0.011 0.000 0.998 94 T CA 0.175 62.268 62.100 -0.011 0.000 1.162 94 T CB 0.236 69.119 68.868 0.025 0.000 0.947 94 T HN 0.089 nan 8.240 nan 0.000 0.536 95 Q N 3.688 123.476 119.800 -0.021 0.000 2.389 95 Q HA 0.391 4.731 4.340 -0.000 0.000 0.277 95 Q C -0.050 175.917 176.000 -0.055 0.000 1.082 95 Q CA -0.806 54.979 55.803 -0.030 0.000 0.810 95 Q CB 2.060 30.783 28.738 -0.025 0.000 1.374 95 Q HN 0.744 nan 8.270 nan 0.000 0.422 96 I N 3.543 124.072 120.570 -0.068 0.000 2.919 96 I HA -0.110 4.059 4.170 -0.000 0.000 0.299 96 I C -1.801 174.268 176.117 -0.080 0.000 1.221 96 I CA -0.707 60.534 61.300 -0.099 0.000 1.424 96 I CB -0.249 37.700 38.000 -0.085 0.000 1.358 96 I HN 0.196 nan 8.210 nan 0.000 0.551 97 P HA -0.080 nan 4.420 nan 0.000 0.263 97 P C -0.394 176.879 177.300 -0.044 0.000 1.168 97 P CA 0.038 63.102 63.100 -0.060 0.000 0.759 97 P CB 0.447 32.106 31.700 -0.069 0.000 0.782 98 A N 3.654 126.458 122.820 -0.027 0.000 2.546 98 A HA 0.408 4.728 4.320 -0.000 0.000 0.243 98 A C 1.509 179.082 177.584 -0.019 0.000 1.063 98 A CA 0.490 52.515 52.037 -0.020 0.000 0.757 98 A CB -1.108 17.885 19.000 -0.012 0.000 0.991 98 A HN 0.926 nan 8.150 nan 0.000 0.503 99 G N 1.808 110.596 108.800 -0.019 0.000 2.283 99 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.280 99 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.280 99 G C 0.523 175.411 174.900 -0.019 0.000 1.029 99 G CA 0.771 45.861 45.100 -0.016 0.000 0.840 99 G HN 1.923 nan 8.290 nan 0.000 0.505 100 S N -0.514 115.167 115.700 -0.032 0.000 2.596 100 S HA 0.239 4.709 4.470 -0.000 0.000 0.298 100 S C 1.796 176.376 174.600 -0.034 0.000 1.255 100 S CA 0.254 58.428 58.200 -0.043 0.000 1.083 100 S CB -0.125 63.034 63.200 -0.069 0.000 0.837 100 S HN 1.143 nan 8.310 nan 0.000 0.499 101 I N 3.193 123.750 120.570 -0.022 0.000 3.812 101 I HA 0.415 4.585 4.170 -0.000 0.000 0.320 101 I C 1.220 177.324 176.117 -0.021 0.000 1.276 101 I CA -0.078 61.215 61.300 -0.012 0.000 1.164 101 I CB -1.144 36.863 38.000 0.012 0.000 1.009 101 I HN 0.844 nan 8.210 nan 0.000 0.431 102 G N 1.849 110.622 108.800 -0.045 0.000 2.566 102 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.280 102 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.280 102 G C 0.706 175.583 174.900 -0.039 0.000 1.225 102 G CA 0.354 45.416 45.100 -0.063 0.000 0.966 102 G HN 1.432 nan 8.290 nan 0.000 0.560 103 G N -1.267 107.507 108.800 -0.045 0.000 2.622 103 G HA2 0.116 4.076 3.960 -0.000 0.000 0.307 103 G HA3 0.116 4.076 3.960 -0.000 0.000 0.307 103 G C 1.990 176.910 174.900 0.033 0.000 1.226 103 G CA 2.300 47.388 45.100 -0.020 0.000 0.997 103 G HN 2.490 nan 8.290 nan 0.000 0.551 104 G N -0.333 108.571 108.800 0.173 0.000 2.559 104 G HA2 0.182 4.141 3.960 -0.000 0.000 0.216 104 G HA3 0.182 4.141 3.960 -0.000 0.000 0.216 104 G C 1.810 176.668 174.900 -0.069 0.000 1.126 104 G CA 2.304 47.555 45.100 0.251 0.000 0.778 104 G HN 1.854 nan 8.290 nan 0.000 0.543 105 T N -1.389 113.117 114.554 -0.081 0.000 3.055 105 T HA 0.134 4.484 4.350 -0.000 0.000 0.265 105 T C 1.635 176.185 174.700 -0.249 0.000 1.111 105 T CA 0.394 62.366 62.100 -0.212 0.000 1.118 105 T CB -0.209 68.584 68.868 -0.125 0.000 0.909 105 T HN 0.343 nan 8.240 nan 0.000 0.501 106 L N 0.471 121.578 121.223 -0.193 0.000 4.312 106 L HA -0.255 4.084 4.340 -0.000 0.000 0.427 106 L C 1.439 178.116 176.870 -0.322 0.000 1.149 106 L CA 0.573 55.271 54.840 -0.237 0.000 0.978 106 L CB -2.194 39.719 42.059 -0.244 0.000 1.963 106 L HN 0.719 nan 8.230 nan 0.000 0.970 107 G N -1.155 107.471 108.800 -0.291 0.000 2.143 107 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 107 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 107 G C 0.494 175.121 174.900 -0.454 0.000 0.991 107 G CA 0.580 45.492 45.100 -0.312 0.000 0.689 107 G HN 1.086 nan 8.290 nan 0.000 0.522 108 V N -3.202 116.372 119.914 -0.567 0.000 3.426 108 V HA 0.639 4.758 4.120 -0.000 0.000 0.271 108 V C 0.911 176.738 176.094 -0.444 0.000 1.530 108 V CA 1.307 63.140 62.300 -0.779 0.000 1.021 108 V CB 0.375 31.258 31.823 -1.567 0.000 0.824 108 V HN 1.441 nan 8.190 nan 0.000 0.432 109 S N 1.471 117.013 115.700 -0.263 0.000 2.689 109 S HA 0.678 5.148 4.470 -0.000 0.000 0.306 109 S C -0.374 174.198 174.600 -0.048 0.000 1.104 109 S CA 0.054 58.242 58.200 -0.021 0.000 0.973 109 S CB 2.088 65.295 63.200 0.012 0.000 1.121 109 S HN 0.596 nan 8.310 nan 0.000 0.523 110 D N 0.336 120.739 120.400 0.005 0.000 2.425 110 D HA 0.268 4.907 4.640 -0.000 0.000 0.274 110 D C 1.179 177.508 176.300 0.048 0.000 1.242 110 D CA -0.301 53.708 54.000 0.015 0.000 1.060 110 D CB -0.934 39.883 40.800 0.028 0.000 1.112 110 D HN 0.420 nan 8.370 nan 0.000 0.561 111 T N -0.956 113.642 114.554 0.074 0.000 2.746 111 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 111 T C 1.522 176.356 174.700 0.225 0.000 1.039 111 T CA 0.992 63.172 62.100 0.133 0.000 1.142 111 T CB -0.172 68.746 68.868 0.082 0.000 0.866 111 T HN 0.266 nan 8.240 nan 0.000 0.444 112 K N 0.530 121.026 120.400 0.160 0.000 2.442 112 K HA 0.008 4.327 4.320 -0.000 0.000 0.198 112 K C 1.623 178.403 176.600 0.300 0.000 1.044 112 K CA 0.742 57.144 56.287 0.192 0.000 0.948 112 K CB -0.628 31.933 32.500 0.100 0.000 0.762 112 K HN 0.559 nan 8.250 nan 0.000 0.472 113 G N 0.048 108.954 108.800 0.177 0.000 2.132 113 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 113 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 113 G C 0.147 175.008 174.900 -0.065 0.000 0.989 113 G CA 0.320 45.319 45.100 -0.168 0.000 0.676 113 G HN 0.577 nan 8.290 nan 0.000 0.522 114 A N -0.910 121.920 122.820 0.017 0.000 2.299 114 A HA 1.113 5.433 4.320 -0.000 0.000 0.332 114 A C 0.678 178.306 177.584 0.072 0.000 1.131 114 A CA 0.228 52.271 52.037 0.010 0.000 0.844 114 A CB 1.857 20.851 19.000 -0.010 0.000 1.251 114 A HN 2.084 nan 8.150 nan 0.000 0.486 115 G N -1.230 107.592 108.800 0.036 0.000 2.430 115 G HA2 0.442 4.402 3.960 -0.000 0.000 0.300 115 G HA3 0.442 4.402 3.960 -0.000 0.000 0.300 115 G C -1.551 173.364 174.900 0.025 0.000 1.330 115 G CA -0.590 44.601 45.100 0.151 0.000 0.813 115 G HN 1.025 nan 8.290 nan 0.000 0.487 116 H N -0.065 119.039 119.070 0.057 0.000 2.643 116 H HA 0.617 5.173 4.556 -0.000 0.000 0.259 116 H C -0.744 174.632 175.328 0.080 0.000 1.298 116 H CA -0.894 55.136 56.048 -0.029 0.000 1.301 116 H CB -0.015 29.752 29.762 0.009 0.000 1.422 116 H HN 0.541 nan 8.280 nan 0.000 0.521 117 F N 1.448 121.475 119.950 0.128 0.000 2.773 117 F HA 0.571 5.098 4.527 -0.000 0.000 0.314 117 F C -2.407 173.405 175.800 0.019 0.000 1.160 117 F CA -1.098 56.917 58.000 0.024 0.000 0.920 117 F CB 0.763 39.743 39.000 -0.034 0.000 1.323 117 F HN -0.032 nan 8.300 nan 0.000 0.457 118 V N 1.056 121.087 119.914 0.196 0.000 2.638 118 V HA 0.953 5.073 4.120 -0.000 0.000 0.306 118 V C -0.151 176.068 176.094 0.208 0.000 1.052 118 V CA 0.086 62.448 62.300 0.104 0.000 0.885 118 V CB 1.336 33.168 31.823 0.015 0.000 0.999 118 V HN 1.401 nan 8.190 nan 0.000 0.424 119 G N 2.729 111.678 108.800 0.248 0.000 2.550 119 G HA2 0.626 4.586 3.960 -0.000 0.000 0.293 119 G HA3 0.626 4.586 3.960 -0.000 0.000 0.293 119 G C -2.062 172.988 174.900 0.250 0.000 1.402 119 G CA -0.483 44.754 45.100 0.230 0.000 0.784 119 G HN 0.545 nan 8.290 nan 0.000 0.482 120 V N 0.939 121.049 119.914 0.326 0.000 2.448 120 V HA 0.574 4.694 4.120 -0.000 0.000 0.295 120 V C -0.155 176.062 176.094 0.204 0.000 1.025 120 V CA -0.666 61.790 62.300 0.261 0.000 0.859 120 V CB 1.231 33.312 31.823 0.429 0.000 0.988 120 V HN 0.969 nan 8.190 nan 0.000 0.431 121 E N 3.633 123.802 120.200 -0.050 0.000 2.221 121 E HA 0.672 5.022 4.350 -0.000 0.000 0.268 121 E C -1.708 174.637 176.600 -0.425 0.000 0.933 121 E CA -0.775 55.592 56.400 -0.055 0.000 0.809 121 E CB 2.050 31.731 29.700 -0.031 0.000 1.190 121 E HN 0.392 nan 8.360 nan 0.000 0.406 122 F N 1.331 121.195 119.950 -0.145 0.000 2.449 122 F HA 0.237 4.764 4.527 -0.000 0.000 0.344 122 F C -0.313 175.487 175.800 0.000 0.000 1.180 122 F CA -0.999 56.892 58.000 -0.180 0.000 1.209 122 F CB 0.844 39.597 39.000 -0.411 0.000 1.440 122 F HN 0.425 nan 8.300 nan 0.000 0.526 123 D N 1.215 121.593 120.400 -0.037 0.000 2.348 123 D HA 0.126 4.766 4.640 -0.000 0.000 0.253 123 D C 1.080 177.429 176.300 0.082 0.000 1.161 123 D CA 0.332 54.271 54.000 -0.101 0.000 0.876 123 D CB 1.336 41.794 40.800 -0.571 0.000 1.160 123 D HN 0.503 nan 8.370 nan 0.000 0.459 124 T N 0.998 115.676 114.554 0.206 0.000 3.084 124 T HA 0.163 4.513 4.350 -0.000 0.000 0.270 124 T C -0.101 174.762 174.700 0.272 0.000 1.008 124 T CA -0.451 61.787 62.100 0.229 0.000 0.900 124 T CB -0.351 68.644 68.868 0.212 0.000 1.084 124 T HN 0.340 nan 8.240 nan 0.000 0.538 125 Y N 1.115 121.509 120.300 0.156 0.000 2.361 125 Y HA 0.571 5.120 4.550 -0.000 0.000 0.328 125 Y C -0.470 175.543 175.900 0.189 0.000 1.044 125 Y CA -1.067 57.122 58.100 0.149 0.000 1.085 125 Y CB 2.056 40.590 38.460 0.123 0.000 1.194 125 Y HN 0.075 nan 8.280 nan 0.000 0.438 126 S N 4.580 120.156 115.700 -0.207 0.000 2.481 126 S HA 0.202 4.672 4.470 -0.000 0.000 0.282 126 S C -0.764 173.836 174.600 -0.000 0.000 1.243 126 S CA -0.091 58.070 58.200 -0.064 0.000 1.078 126 S CB -0.449 62.666 63.200 -0.143 0.000 0.916 126 S HN 0.675 nan 8.310 nan 0.000 0.495 127 N N 2.777 121.589 118.700 0.188 0.000 2.706 127 N HA 0.190 4.930 4.740 -0.000 0.000 0.240 127 N C 0.958 176.508 175.510 0.066 0.000 1.039 127 N CA -0.308 52.861 53.050 0.197 0.000 0.888 127 N CB 1.485 40.172 38.487 0.334 0.000 1.128 127 N HN 0.581 nan 8.380 nan 0.000 0.512 128 S N 1.167 116.871 115.700 0.008 0.000 2.407 128 S HA -0.285 4.185 4.470 -0.000 0.000 0.235 128 S C 1.537 176.092 174.600 -0.076 0.000 1.036 128 S CA 1.177 59.361 58.200 -0.026 0.000 1.013 128 S CB -0.207 62.976 63.200 -0.029 0.000 0.820 128 S HN 0.650 nan 8.310 nan 0.000 0.476 129 E N 0.833 120.914 120.200 -0.197 0.000 2.338 129 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 129 E C 0.856 177.237 176.600 -0.366 0.000 1.007 129 E CA 0.954 57.142 56.400 -0.352 0.000 0.849 129 E CB -0.614 28.750 29.700 -0.560 0.000 0.774 129 E HN 0.892 nan 8.360 nan 0.000 0.506 130 Y N 0.269 120.602 120.300 0.056 0.000 2.500 130 Y HA 0.251 4.801 4.550 -0.000 0.000 0.246 130 Y C 0.236 176.166 175.900 0.049 0.000 1.146 130 Y CA -0.464 57.671 58.100 0.058 0.000 1.230 130 Y CB 0.562 39.071 38.460 0.082 0.000 1.214 130 Y HN -0.122 nan 8.280 nan 0.000 0.526 131 N N 0.249 119.027 118.700 0.130 0.000 2.901 131 N HA -0.186 4.553 4.740 -0.000 0.000 0.248 131 N C -1.080 174.458 175.510 0.048 0.000 1.044 131 N CA 0.865 53.956 53.050 0.070 0.000 0.847 131 N CB -1.332 37.194 38.487 0.064 0.000 1.127 131 N HN 0.375 nan 8.380 nan 0.000 0.562 132 D N 1.275 121.727 120.400 0.087 0.000 2.548 132 D HA 0.074 4.713 4.640 -0.000 0.000 0.231 132 D C -1.799 174.418 176.300 -0.137 0.000 1.142 132 D CA 0.015 54.022 54.000 0.011 0.000 0.866 132 D CB 0.498 41.393 40.800 0.158 0.000 1.190 132 D HN 0.157 nan 8.370 nan 0.000 0.469 133 P HA 0.115 nan 4.420 nan 0.000 0.274 133 P C -1.883 175.320 177.300 -0.162 0.000 1.256 133 P CA -0.916 62.031 63.100 -0.255 0.000 0.795 133 P CB 0.229 31.725 31.700 -0.340 0.000 1.038 134 P HA -0.046 nan 4.420 nan 0.000 0.239 134 P C -0.132 177.152 177.300 -0.027 0.000 1.184 134 P CA 1.079 64.145 63.100 -0.056 0.000 0.760 134 P CB -0.087 31.588 31.700 -0.043 0.000 0.884 135 T N -4.199 110.359 114.554 0.007 0.000 2.883 135 T HA 0.331 4.681 4.350 -0.000 0.000 0.296 135 T C -0.588 174.264 174.700 0.254 0.000 1.117 135 T CA -0.910 61.238 62.100 0.080 0.000 1.006 135 T CB 0.922 69.827 68.868 0.061 0.000 1.191 135 T HN -0.310 nan 8.240 nan 0.000 0.508 136 D N 2.527 123.057 120.400 0.217 0.000 2.571 136 D HA 0.205 4.845 4.640 -0.000 0.000 0.231 136 D C 0.429 177.018 176.300 0.481 0.000 1.133 136 D CA 1.117 55.291 54.000 0.291 0.000 0.862 136 D CB 0.105 40.933 40.800 0.046 0.000 1.179 136 D HN 0.801 nan 8.370 nan 0.000 0.474 137 H N -1.856 117.441 119.070 0.378 0.000 2.990 137 H HA 0.608 5.164 4.556 -0.000 0.000 0.336 137 H C -1.443 174.026 175.328 0.235 0.000 1.306 137 H CA -1.038 55.208 56.048 0.331 0.000 1.118 137 H CB 0.220 30.086 29.762 0.174 0.000 1.856 137 H HN 0.074 nan 8.280 nan 0.000 0.538 138 V N 0.273 120.250 119.914 0.105 0.000 2.540 138 V HA 0.717 4.837 4.120 -0.000 0.000 0.302 138 V C 0.360 176.409 176.094 -0.075 0.000 1.035 138 V CA -0.030 62.116 62.300 -0.256 0.000 0.873 138 V CB 1.395 32.981 31.823 -0.394 0.000 0.992 138 V HN 1.109 nan 8.190 nan 0.000 0.428 139 G N 3.976 112.709 108.800 -0.112 0.000 2.706 139 G HA2 0.641 4.600 3.960 -0.000 0.000 0.297 139 G HA3 0.641 4.600 3.960 -0.000 0.000 0.297 139 G C -1.354 173.556 174.900 0.017 0.000 1.403 139 G CA -0.633 44.480 45.100 0.021 0.000 0.954 139 G HN 0.407 nan 8.290 nan 0.000 0.500 140 I N 2.273 122.876 120.570 0.054 0.000 2.322 140 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 140 I C -0.710 175.459 176.117 0.086 0.000 1.060 140 I CA -0.708 60.642 61.300 0.085 0.000 1.309 140 I CB 0.929 38.982 38.000 0.089 0.000 1.415 140 I HN 0.279 nan 8.210 nan 0.000 0.492 141 D N 6.190 126.659 120.400 0.114 0.000 2.193 141 D HA 0.403 5.043 4.640 -0.000 0.000 0.244 141 D C -0.288 176.025 176.300 0.020 0.000 1.064 141 D CA -0.187 53.874 54.000 0.102 0.000 0.845 141 D CB 2.666 43.610 40.800 0.240 0.000 1.148 141 D HN 0.099 nan 8.370 nan 0.000 0.464 142 V N 3.134 122.991 119.914 -0.095 0.000 2.340 142 V HA 0.245 4.365 4.120 -0.000 0.000 0.277 142 V C 0.408 176.298 176.094 -0.341 0.000 1.017 142 V CA -0.801 61.393 62.300 -0.176 0.000 0.820 142 V CB 0.233 32.008 31.823 -0.081 0.000 1.028 142 V HN 0.716 nan 8.190 nan 0.000 0.436 143 N N 1.811 120.093 118.700 -0.698 0.000 2.741 143 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 143 N C 0.018 175.167 175.510 -0.601 0.000 1.112 143 N CA 1.013 53.606 53.050 -0.761 0.000 0.750 143 N CB -0.375 37.894 38.487 -0.364 0.000 1.119 143 N HN 0.732 nan 8.380 nan 0.000 0.561 144 S N -1.132 114.227 115.700 -0.568 0.000 2.578 144 S HA 0.281 4.750 4.470 -0.000 0.000 0.285 144 S C 0.418 175.032 174.600 0.024 0.000 1.126 144 S CA -0.344 57.761 58.200 -0.158 0.000 0.878 144 S CB 1.155 64.296 63.200 -0.099 0.000 1.091 144 S HN 0.407 nan 8.310 nan 0.000 0.450 145 V N 0.366 120.297 119.914 0.027 0.000 3.510 145 V HA 0.302 4.422 4.120 -0.000 0.000 0.270 145 V C 0.599 176.694 176.094 0.002 0.000 1.201 145 V CA 1.135 63.418 62.300 -0.029 0.000 1.166 145 V CB -0.687 30.949 31.823 -0.312 0.000 0.825 145 V HN 0.742 nan 8.190 nan 0.000 0.484 146 D N 1.766 122.187 120.400 0.035 0.000 2.524 146 D HA 0.203 4.843 4.640 -0.000 0.000 0.222 146 D C 0.276 176.617 176.300 0.068 0.000 1.142 146 D CA 0.041 54.098 54.000 0.095 0.000 0.973 146 D CB 0.125 40.987 40.800 0.104 0.000 1.025 146 D HN 0.420 nan 8.370 nan 0.000 0.519 147 S N 1.262 117.016 115.700 0.091 0.000 2.643 147 S HA -0.062 4.408 4.470 -0.000 0.000 0.310 147 S C 1.797 176.431 174.600 0.057 0.000 1.253 147 S CA -0.469 57.781 58.200 0.082 0.000 1.047 147 S CB 1.233 64.504 63.200 0.119 0.000 0.767 147 S HN 0.353 nan 8.310 nan 0.000 0.498 148 V N 2.676 122.615 119.914 0.043 0.000 2.970 148 V HA 0.065 4.184 4.120 -0.000 0.000 0.260 148 V C 0.917 177.033 176.094 0.038 0.000 1.100 148 V CA 1.362 63.681 62.300 0.031 0.000 1.122 148 V CB -0.782 31.054 31.823 0.023 0.000 0.721 148 V HN 0.798 nan 8.190 nan 0.000 0.483 149 K N 0.186 120.616 120.400 0.050 0.000 2.570 149 K HA 0.438 4.758 4.320 -0.000 0.000 0.256 149 K C -0.770 175.869 176.600 0.065 0.000 0.939 149 K CA -0.167 56.150 56.287 0.050 0.000 0.833 149 K CB 2.063 34.590 32.500 0.045 0.000 1.318 149 K HN 0.221 nan 8.250 nan 0.000 0.433 150 T N -1.072 113.523 114.554 0.067 0.000 2.888 150 T HA 0.777 5.127 4.350 -0.000 0.000 0.288 150 T C -1.110 173.642 174.700 0.086 0.000 1.063 150 T CA -0.821 61.339 62.100 0.099 0.000 1.010 150 T CB 1.810 70.747 68.868 0.114 0.000 1.214 150 T HN 0.417 nan 8.240 nan 0.000 0.533 151 V N 0.828 120.816 119.914 0.123 0.000 2.924 151 V HA 0.574 4.694 4.120 -0.000 0.000 0.300 151 V C -3.086 173.123 176.094 0.191 0.000 1.227 151 V CA -2.044 60.327 62.300 0.119 0.000 0.954 151 V CB 2.181 34.057 31.823 0.090 0.000 1.055 151 V HN 0.870 nan 8.190 nan 0.000 0.429 152 P HA 0.228 nan 4.420 nan 0.000 0.266 152 P C -1.479 176.016 177.300 0.325 0.000 1.193 152 P CA 0.636 63.861 63.100 0.209 0.000 0.770 152 P CB 0.225 32.004 31.700 0.132 0.000 0.836 153 W N 2.879 124.250 121.300 0.118 0.000 2.959 153 W HA 0.515 5.174 4.660 -0.000 0.000 0.358 153 W C -2.018 174.576 176.519 0.124 0.000 1.228 153 W CA -0.441 56.977 57.345 0.122 0.000 1.183 153 W CB 1.160 30.703 29.460 0.139 0.000 1.467 153 W HN 0.221 nan 8.180 nan 0.000 0.578 154 N N 1.808 119.935 118.700 -0.954 0.000 2.549 154 N HA 0.316 5.055 4.740 -0.000 0.000 0.290 154 N C -1.905 172.879 175.510 -1.210 0.000 1.122 154 N CA -0.270 52.305 53.050 -0.793 0.000 0.885 154 N CB 1.965 40.246 38.487 -0.343 0.000 1.455 154 N HN 0.390 nan 8.380 nan 0.000 0.521 155 S N 2.618 117.671 115.700 -1.079 0.000 2.481 155 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 155 S C -0.499 173.932 174.600 -0.282 0.000 1.247 155 S CA -0.379 57.389 58.200 -0.720 0.000 1.053 155 S CB 0.030 63.034 63.200 -0.326 0.000 0.925 155 S HN 0.326 nan 8.310 nan 0.000 0.491 156 V N 5.734 125.557 119.914 -0.151 0.000 2.328 156 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 156 V C 0.632 176.720 176.094 -0.010 0.000 1.021 156 V CA -0.763 61.495 62.300 -0.070 0.000 0.838 156 V CB 1.102 32.893 31.823 -0.052 0.000 0.999 156 V HN 0.975 nan 8.190 nan 0.000 0.447 157 S N 4.498 120.192 115.700 -0.009 0.000 2.642 157 S HA 0.248 4.718 4.470 -0.000 0.000 0.308 157 S C 1.526 176.134 174.600 0.014 0.000 1.255 157 S CA 1.071 59.275 58.200 0.007 0.000 1.057 157 S CB -0.042 63.159 63.200 0.002 0.000 0.785 157 S HN 2.115 nan 8.310 nan 0.000 0.500 158 G N 2.720 111.534 108.800 0.023 0.000 2.189 158 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.267 158 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.267 158 G C 0.223 175.138 174.900 0.024 0.000 0.975 158 G CA 0.323 45.437 45.100 0.023 0.000 0.644 158 G HN 1.560 nan 8.290 nan 0.000 0.537 159 A N -0.218 122.620 122.820 0.031 0.000 2.301 159 A HA 0.759 5.079 4.320 -0.000 0.000 0.312 159 A C 0.342 177.936 177.584 0.016 0.000 1.182 159 A CA -0.094 51.957 52.037 0.023 0.000 0.826 159 A CB 1.480 20.495 19.000 0.023 0.000 1.134 159 A HN 1.075 nan 8.150 nan 0.000 0.501 160 V N 3.041 122.946 119.914 -0.015 0.000 2.498 160 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 160 V C 0.028 176.036 176.094 -0.144 0.000 1.048 160 V CA -0.272 61.987 62.300 -0.067 0.000 0.967 160 V CB 1.106 32.902 31.823 -0.046 0.000 0.988 160 V HN 0.579 nan 8.190 nan 0.000 0.473 161 V N 5.460 125.158 119.914 -0.360 0.000 2.417 161 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 161 V C -0.001 175.781 176.094 -0.520 0.000 1.024 161 V CA -0.974 61.036 62.300 -0.484 0.000 0.861 161 V CB 1.656 32.969 31.823 -0.850 0.000 0.985 161 V HN 0.817 nan 8.190 nan 0.000 0.436 162 K N 3.686 123.913 120.400 -0.289 0.000 2.240 162 K HA 0.709 5.028 4.320 -0.000 0.000 0.271 162 K C -1.109 175.335 176.600 -0.259 0.000 1.018 162 K CA -0.482 55.662 56.287 -0.239 0.000 0.874 162 K CB 2.003 34.424 32.500 -0.132 0.000 1.098 162 K HN 0.471 nan 8.250 nan 0.000 0.458 163 V N 2.063 121.734 119.914 -0.406 0.000 2.628 163 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 163 V C -0.265 175.533 176.094 -0.493 0.000 1.045 163 V CA -0.749 61.274 62.300 -0.462 0.000 0.905 163 V CB 2.071 33.462 31.823 -0.721 0.000 0.997 163 V HN 0.733 nan 8.190 nan 0.000 0.436 164 T N 3.327 117.721 114.554 -0.266 0.000 2.906 164 T HA 0.524 4.874 4.350 -0.000 0.000 0.302 164 T C -0.596 174.064 174.700 -0.067 0.000 1.002 164 T CA -0.285 61.716 62.100 -0.165 0.000 0.988 164 T CB 1.408 70.222 68.868 -0.090 0.000 0.972 164 T HN 0.370 nan 8.240 nan 0.000 0.447 165 V N 5.254 125.168 119.914 0.001 0.000 2.483 165 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 165 V C -0.206 175.971 176.094 0.138 0.000 1.035 165 V CA -0.778 61.615 62.300 0.154 0.000 0.896 165 V CB 1.663 33.712 31.823 0.376 0.000 0.986 165 V HN 0.781 nan 8.190 nan 0.000 0.447 166 I N 4.180 124.786 120.570 0.059 0.000 2.499 166 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 166 I C -1.644 174.371 176.117 -0.169 0.000 1.048 166 I CA -0.696 60.560 61.300 -0.072 0.000 1.062 166 I CB 2.170 40.129 38.000 -0.068 0.000 1.238 166 I HN 0.639 nan 8.210 nan 0.000 0.426 167 Y N 5.551 125.485 120.300 -0.610 0.000 2.376 167 Y HA 0.368 4.918 4.550 -0.000 0.000 0.326 167 Y C -0.709 174.977 175.900 -0.357 0.000 0.970 167 Y CA -0.989 56.745 58.100 -0.611 0.000 1.248 167 Y CB 1.142 38.840 38.460 -1.270 0.000 1.117 167 Y HN 0.533 nan 8.280 nan 0.000 0.476 168 D N 3.083 123.063 120.400 -0.700 0.000 2.347 168 D HA 0.146 4.785 4.640 -0.000 0.000 0.235 168 D C 0.909 176.826 176.300 -0.639 0.000 1.149 168 D CA 0.195 53.899 54.000 -0.494 0.000 0.850 168 D CB 1.337 41.958 40.800 -0.298 0.000 1.061 168 D HN 0.545 nan 8.370 nan 0.000 0.487 169 S N 2.253 117.722 115.700 -0.386 0.000 2.400 169 S HA -0.256 4.213 4.470 -0.000 0.000 0.232 169 S C 1.962 176.481 174.600 -0.135 0.000 1.025 169 S CA 1.246 59.333 58.200 -0.188 0.000 0.993 169 S CB -0.683 62.541 63.200 0.041 0.000 0.808 169 S HN 0.516 nan 8.310 nan 0.000 0.478 170 S N 2.484 118.107 115.700 -0.127 0.000 2.359 170 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 170 S C 2.070 176.615 174.600 -0.092 0.000 1.035 170 S CA 1.706 59.855 58.200 -0.084 0.000 1.018 170 S CB -1.648 61.509 63.200 -0.072 0.000 0.876 170 S HN 0.853 nan 8.310 nan 0.000 0.448 171 T N -1.841 112.632 114.554 -0.135 0.000 3.060 171 T HA 0.335 4.684 4.350 -0.000 0.000 0.249 171 T C 0.341 174.969 174.700 -0.120 0.000 1.079 171 T CA -0.015 62.020 62.100 -0.109 0.000 1.013 171 T CB -0.613 68.194 68.868 -0.102 0.000 0.975 171 T HN 0.484 nan 8.240 nan 0.000 0.518 172 K N 1.279 121.554 120.400 -0.209 0.000 3.162 172 K HA -0.110 4.209 4.320 -0.000 0.000 0.268 172 K C -0.892 175.638 176.600 -0.116 0.000 1.062 172 K CA 0.545 56.733 56.287 -0.165 0.000 0.769 172 K CB -2.371 30.142 32.500 0.022 0.000 1.274 172 K HN 0.448 nan 8.250 nan 0.000 0.478 173 T N 1.310 115.692 114.554 -0.288 0.000 2.791 173 T HA 0.409 4.759 4.350 -0.000 0.000 0.288 173 T C -0.591 174.061 174.700 -0.080 0.000 0.999 173 T CA -0.733 61.297 62.100 -0.117 0.000 0.952 173 T CB 1.174 69.978 68.868 -0.107 0.000 0.938 173 T HN 0.222 nan 8.240 nan 0.000 0.444 174 L N 3.958 125.275 121.223 0.156 0.000 2.257 174 L HA 0.606 4.946 4.340 -0.000 0.000 0.290 174 L C -0.250 176.702 176.870 0.136 0.000 1.044 174 L CA 0.270 55.266 54.840 0.260 0.000 0.810 174 L CB 0.678 42.954 42.059 0.361 0.000 1.193 174 L HN 0.505 nan 8.230 nan 0.000 0.425 175 S N 3.528 119.282 115.700 0.090 0.000 2.501 175 S HA 0.825 5.295 4.470 -0.000 0.000 0.301 175 S C -0.857 173.795 174.600 0.086 0.000 1.096 175 S CA -0.598 57.639 58.200 0.061 0.000 1.063 175 S CB 1.944 65.151 63.200 0.013 0.000 1.042 175 S HN 0.416 nan 8.310 nan 0.000 0.494 176 V N 1.644 121.602 119.914 0.072 0.000 2.656 176 V HA 0.833 4.953 4.120 -0.000 0.000 0.307 176 V C -0.497 175.616 176.094 0.032 0.000 1.051 176 V CA -0.765 61.578 62.300 0.073 0.000 0.893 176 V CB 1.736 33.613 31.823 0.090 0.000 0.999 176 V HN 0.975 nan 8.190 nan 0.000 0.426 177 A N 4.179 127.007 122.820 0.013 0.000 2.363 177 A HA 0.790 5.109 4.320 -0.000 0.000 0.296 177 A C -0.934 176.644 177.584 -0.010 0.000 1.237 177 A CA -0.453 51.584 52.037 0.000 0.000 0.773 177 A CB 1.226 20.219 19.000 -0.012 0.000 1.153 177 A HN 0.652 nan 8.150 nan 0.000 0.473 178 V N 2.642 122.564 119.914 0.014 0.000 2.370 178 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 178 V C 0.199 176.321 176.094 0.046 0.000 1.029 178 V CA -0.119 62.196 62.300 0.026 0.000 0.870 178 V CB 1.541 33.382 31.823 0.029 0.000 0.984 178 V HN 0.837 nan 8.190 nan 0.000 0.451 179 T N 5.245 119.808 114.554 0.015 0.000 2.770 179 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 179 T C 0.075 174.807 174.700 0.055 0.000 0.997 179 T CA -0.436 61.682 62.100 0.030 0.000 0.949 179 T CB 0.447 69.310 68.868 -0.008 0.000 0.941 179 T HN 0.673 nan 8.240 nan 0.000 0.457 180 N N 1.681 120.452 118.700 0.118 0.000 2.381 180 N HA 0.168 4.907 4.740 -0.000 0.000 0.254 180 N C 1.193 176.742 175.510 0.065 0.000 1.264 180 N CA -0.558 52.577 53.050 0.142 0.000 0.942 180 N CB 0.491 39.099 38.487 0.201 0.000 1.190 180 N HN 0.545 nan 8.380 nan 0.000 0.495 181 D N 0.093 120.525 120.400 0.053 0.000 2.126 181 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 181 D C 1.215 177.528 176.300 0.021 0.000 1.001 181 D CA 1.853 55.867 54.000 0.023 0.000 0.841 181 D CB -0.207 40.604 40.800 0.019 0.000 0.949 181 D HN 0.757 nan 8.370 nan 0.000 0.446 182 N N -1.982 116.734 118.700 0.027 0.000 2.381 182 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 182 N C 1.486 177.010 175.510 0.024 0.000 1.025 182 N CA 1.009 54.072 53.050 0.022 0.000 0.888 182 N CB 0.234 38.734 38.487 0.021 0.000 0.965 182 N HN 0.362 nan 8.380 nan 0.000 0.438 183 G N 0.115 108.934 108.800 0.032 0.000 2.545 183 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.195 183 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.195 183 G C -0.660 174.263 174.900 0.038 0.000 1.009 183 G CA -0.054 45.063 45.100 0.028 0.000 0.703 183 G HN 0.344 nan 8.290 nan 0.000 0.479 184 D N 1.369 121.800 120.400 0.051 0.000 2.378 184 D HA 0.503 5.143 4.640 -0.000 0.000 0.238 184 D C 1.113 177.461 176.300 0.080 0.000 1.180 184 D CA 0.636 54.673 54.000 0.062 0.000 0.895 184 D CB 1.031 41.875 40.800 0.072 0.000 1.192 184 D HN 0.835 nan 8.370 nan 0.000 0.438 185 I N -2.827 117.787 120.570 0.074 0.000 2.693 185 I HA 0.599 4.768 4.170 -0.000 0.000 0.303 185 I C -0.677 175.499 176.117 0.097 0.000 1.025 185 I CA -0.657 60.689 61.300 0.077 0.000 1.086 185 I CB 2.298 40.324 38.000 0.044 0.000 1.268 185 I HN -0.014 nan 8.210 nan 0.000 0.440 186 T N 2.865 117.481 114.554 0.104 0.000 2.840 186 T HA 0.542 4.892 4.350 -0.000 0.000 0.287 186 T C -0.089 174.643 174.700 0.053 0.000 0.991 186 T CA -0.573 61.591 62.100 0.107 0.000 0.964 186 T CB 1.591 70.566 68.868 0.178 0.000 0.954 186 T HN 0.911 nan 8.240 nan 0.000 0.438 187 T N 0.633 115.215 114.554 0.046 0.000 2.940 187 T HA 0.896 5.246 4.350 -0.000 0.000 0.288 187 T C -0.533 174.182 174.700 0.026 0.000 1.045 187 T CA -0.993 61.124 62.100 0.028 0.000 1.018 187 T CB 1.736 70.620 68.868 0.026 0.000 1.151 187 T HN 0.729 nan 8.240 nan 0.000 0.529 188 I N -0.226 120.358 120.570 0.023 0.000 2.739 188 I HA 0.576 4.746 4.170 -0.000 0.000 0.288 188 I C -2.000 174.140 176.117 0.039 0.000 1.582 188 I CA -0.648 60.668 61.300 0.027 0.000 1.035 188 I CB 1.249 39.257 38.000 0.013 0.000 1.432 188 I HN 1.241 nan 8.210 nan 0.000 0.444 189 A N 5.133 127.978 122.820 0.042 0.000 2.556 189 A HA 0.919 5.239 4.320 -0.000 0.000 0.294 189 A C -1.522 176.094 177.584 0.053 0.000 1.091 189 A CA -0.432 51.636 52.037 0.051 0.000 0.704 189 A CB 2.208 21.228 19.000 0.033 0.000 1.300 189 A HN 0.653 nan 8.150 nan 0.000 0.406 190 Q N 0.078 119.920 119.800 0.069 0.000 2.438 190 Q HA 0.488 4.828 4.340 -0.000 0.000 0.272 190 Q C -2.063 173.987 176.000 0.082 0.000 0.994 190 Q CA -0.399 55.444 55.803 0.066 0.000 0.887 190 Q CB 1.961 30.742 28.738 0.072 0.000 1.432 190 Q HN 0.836 nan 8.270 nan 0.000 0.392 191 V N 3.561 123.512 119.914 0.061 0.000 2.508 191 V HA 0.571 4.690 4.120 -0.000 0.000 0.281 191 V C -0.508 175.643 176.094 0.094 0.000 1.041 191 V CA -0.092 62.249 62.300 0.068 0.000 1.016 191 V CB 1.099 32.942 31.823 0.033 0.000 0.984 191 V HN 0.594 nan 8.190 nan 0.000 0.478 192 V N 3.939 123.947 119.914 0.158 0.000 2.612 192 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 192 V C -0.556 175.642 176.094 0.173 0.000 1.059 192 V CA -0.803 61.582 62.300 0.141 0.000 0.886 192 V CB 2.049 33.960 31.823 0.146 0.000 1.007 192 V HN 0.802 nan 8.190 nan 0.000 0.426 193 D N 4.072 124.521 120.400 0.083 0.000 2.494 193 D HA 0.319 4.959 4.640 -0.000 0.000 0.217 193 D C 1.241 177.539 176.300 -0.003 0.000 1.153 193 D CA -0.066 53.966 54.000 0.054 0.000 0.954 193 D CB 0.757 41.549 40.800 -0.013 0.000 1.034 193 D HN 0.481 nan 8.370 nan 0.000 0.518 194 L N 2.544 123.784 121.223 0.028 0.000 2.051 194 L HA -0.217 4.123 4.340 -0.000 0.000 0.214 194 L C 2.343 179.135 176.870 -0.130 0.000 1.076 194 L CA 1.217 56.046 54.840 -0.018 0.000 0.758 194 L CB -0.397 41.660 42.059 -0.002 0.000 0.890 194 L HN 0.382 nan 8.230 nan 0.000 0.433 195 K N 0.492 120.662 120.400 -0.383 0.000 2.442 195 K HA -0.127 4.193 4.320 -0.000 0.000 0.198 195 K C 1.460 177.615 176.600 -0.740 0.000 1.044 195 K CA 1.162 56.756 56.287 -1.156 0.000 0.948 195 K CB 0.097 31.939 32.500 -1.097 0.000 0.762 195 K HN 0.320 nan 8.250 nan 0.000 0.472 196 A N -0.235 122.396 122.820 -0.315 0.000 2.469 196 A HA 0.194 4.513 4.320 -0.000 0.000 0.245 196 A C 1.120 178.666 177.584 -0.063 0.000 1.221 196 A CA -0.321 51.612 52.037 -0.173 0.000 0.946 196 A CB 0.413 19.332 19.000 -0.136 0.000 1.049 196 A HN 0.045 nan 8.150 nan 0.000 0.529 197 K N -0.843 119.547 120.400 -0.017 0.000 2.474 197 K HA 0.450 4.770 4.320 -0.000 0.000 0.204 197 K C -0.098 176.624 176.600 0.203 0.000 1.220 197 K CA 0.449 56.761 56.287 0.041 0.000 0.966 197 K CB 0.540 33.045 32.500 0.009 0.000 1.049 197 K HN 0.413 nan 8.250 nan 0.000 0.554 198 L N 2.083 123.435 121.223 0.215 0.000 2.309 198 L HA 0.468 4.808 4.340 -0.000 0.000 0.261 198 L C -2.450 174.663 176.870 0.406 0.000 1.021 198 L CA -2.200 52.803 54.840 0.272 0.000 0.823 198 L CB 2.334 44.473 42.059 0.133 0.000 1.366 198 L HN -0.160 nan 8.230 nan 0.000 0.423 199 P HA 0.160 nan 4.420 nan 0.000 0.276 199 P C -0.144 177.209 177.300 0.089 0.000 1.244 199 P CA -0.349 62.892 63.100 0.235 0.000 0.801 199 P CB 1.106 32.848 31.700 0.070 0.000 1.006 200 E N 0.838 120.810 120.200 -0.380 0.000 2.086 200 E HA -0.206 4.144 4.350 -0.000 0.000 0.205 200 E C 0.290 176.673 176.600 -0.361 0.000 1.027 200 E CA 1.494 57.333 56.400 -0.936 0.000 0.830 200 E CB -0.139 29.016 29.700 -0.909 0.000 0.751 200 E HN 0.429 nan 8.360 nan 0.000 0.456 201 R N 0.730 121.111 120.500 -0.199 0.000 2.207 201 R HA 0.251 4.590 4.340 -0.000 0.000 0.334 201 R C -0.273 175.990 176.300 -0.061 0.000 1.013 201 R CA -0.411 55.632 56.100 -0.095 0.000 0.858 201 R CB 1.465 31.715 30.300 -0.084 0.000 1.094 201 R HN -0.020 nan 8.270 nan 0.000 0.457 202 V N -1.071 118.825 119.914 -0.030 0.000 3.145 202 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 202 V C -0.545 175.513 176.094 -0.061 0.000 1.238 202 V CA -1.091 61.160 62.300 -0.081 0.000 1.066 202 V CB 2.309 34.052 31.823 -0.134 0.000 1.144 202 V HN 0.577 nan 8.190 nan 0.000 0.465 203 K N 0.048 120.350 120.400 -0.163 0.000 2.435 203 K HA 0.686 5.006 4.320 -0.000 0.000 0.251 203 K C -1.995 174.408 176.600 -0.329 0.000 0.954 203 K CA -0.386 55.835 56.287 -0.110 0.000 0.820 203 K CB 2.475 34.902 32.500 -0.122 0.000 1.292 203 K HN 0.572 nan 8.250 nan 0.000 0.436 204 F N -0.087 119.675 119.950 -0.314 0.000 2.507 204 F HA 0.715 5.241 4.527 -0.000 0.000 0.327 204 F C 0.757 176.225 175.800 -0.553 0.000 1.068 204 F CA -0.077 57.640 58.000 -0.472 0.000 0.965 204 F CB 2.354 41.188 39.000 -0.277 0.000 1.192 204 F HN 0.682 nan 8.300 nan 0.000 0.476 205 G N 0.725 108.968 108.800 -0.928 0.000 2.342 205 G HA2 0.495 4.455 3.960 -0.000 0.000 0.297 205 G HA3 0.495 4.455 3.960 -0.000 0.000 0.297 205 G C -2.263 171.817 174.900 -1.366 0.000 1.313 205 G CA -0.877 43.544 45.100 -1.131 0.000 0.830 205 G HN 0.347 nan 8.290 nan 0.000 0.506 206 F N 0.112 119.752 119.950 -0.517 0.000 2.546 206 F HA 0.797 5.323 4.527 -0.000 0.000 0.320 206 F C 0.512 176.290 175.800 -0.037 0.000 1.076 206 F CA -0.863 56.972 58.000 -0.275 0.000 0.928 206 F CB 2.787 41.519 39.000 -0.448 0.000 1.189 206 F HN 0.519 nan 8.300 nan 0.000 0.465 207 S N 1.572 117.393 115.700 0.202 0.000 2.541 207 S HA 0.903 5.373 4.470 -0.000 0.000 0.280 207 S C -1.387 173.099 174.600 -0.189 0.000 1.112 207 S CA -0.400 57.783 58.200 -0.029 0.000 0.925 207 S CB 1.489 64.561 63.200 -0.213 0.000 1.067 207 S HN 0.926 nan 8.310 nan 0.000 0.479 208 A N 2.477 125.135 122.820 -0.270 0.000 2.449 208 A HA 0.870 5.190 4.320 -0.000 0.000 0.302 208 A C -0.183 177.180 177.584 -0.367 0.000 1.048 208 A CA -0.511 51.254 52.037 -0.454 0.000 0.708 208 A CB 1.585 20.155 19.000 -0.716 0.000 1.274 208 A HN 1.267 nan 8.150 nan 0.000 0.410 209 S N 0.614 116.106 115.700 -0.346 0.000 2.823 209 S HA 1.003 5.473 4.470 -0.000 0.000 0.316 209 S C 0.204 174.729 174.600 -0.126 0.000 1.116 209 S CA -0.256 57.823 58.200 -0.202 0.000 0.911 209 S CB 1.520 64.621 63.200 -0.164 0.000 1.276 209 S HN 2.223 nan 8.310 nan 0.000 0.565 210 G N -0.510 108.243 108.800 -0.078 0.000 2.554 210 G HA2 0.652 4.612 3.960 -0.000 0.000 0.306 210 G HA3 0.652 4.612 3.960 -0.000 0.000 0.306 210 G C -0.716 174.145 174.900 -0.066 0.000 1.320 210 G CA -0.020 45.053 45.100 -0.046 0.000 0.800 210 G HN 1.536 nan 8.290 nan 0.000 0.481 211 S N -1.766 113.893 115.700 -0.069 0.000 3.359 211 S HA 0.579 5.049 4.470 -0.000 0.000 0.323 211 S C 1.071 175.657 174.600 -0.024 0.000 1.143 211 S CA 0.126 58.291 58.200 -0.059 0.000 0.989 211 S CB 0.803 63.943 63.200 -0.101 0.000 1.375 211 S HN 1.106 nan 8.310 nan 0.000 0.728 212 L N 0.222 121.448 121.223 0.005 0.000 2.200 212 L HA 0.419 4.759 4.340 -0.000 0.000 0.200 212 L C 2.084 179.043 176.870 0.148 0.000 1.072 212 L CA 1.487 56.360 54.840 0.055 0.000 0.787 212 L CB -0.756 41.328 42.059 0.042 0.000 0.957 212 L HN 0.863 nan 8.230 nan 0.000 0.459 213 G N -0.980 107.890 108.800 0.118 0.000 2.656 213 G HA2 0.085 4.044 3.960 -0.000 0.000 0.211 213 G HA3 0.085 4.044 3.960 -0.000 0.000 0.211 213 G C 0.775 175.825 174.900 0.251 0.000 1.137 213 G CA 0.407 45.618 45.100 0.185 0.000 0.802 213 G HN 0.441 nan 8.290 nan 0.000 0.527 214 G N 0.564 109.408 108.800 0.074 0.000 2.350 214 G HA2 0.589 4.549 3.960 -0.000 0.000 0.306 214 G HA3 0.589 4.549 3.960 -0.000 0.000 0.306 214 G C -0.467 174.431 174.900 -0.003 0.000 1.094 214 G CA -0.572 44.535 45.100 0.010 0.000 0.953 214 G HN 0.284 nan 8.290 nan 0.000 0.420 215 R N 1.630 122.136 120.500 0.010 0.000 2.604 215 R HA 0.510 4.850 4.340 -0.000 0.000 0.270 215 R C -0.683 175.556 176.300 -0.102 0.000 1.052 215 R CA -0.837 55.186 56.100 -0.129 0.000 0.902 215 R CB 2.308 32.329 30.300 -0.465 0.000 1.233 215 R HN 0.793 nan 8.270 nan 0.000 0.455 216 Q N 1.470 121.191 119.800 -0.131 0.000 2.737 216 Q HA 0.484 4.824 4.340 -0.000 0.000 0.307 216 Q C -1.230 174.599 176.000 -0.285 0.000 0.905 216 Q CA -0.993 54.689 55.803 -0.202 0.000 0.753 216 Q CB 1.377 29.970 28.738 -0.241 0.000 1.463 216 Q HN 0.476 nan 8.270 nan 0.000 0.455 217 I N 2.056 122.473 120.570 -0.255 0.000 2.312 217 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 217 I C -0.943 175.023 176.117 -0.252 0.000 1.031 217 I CA -0.473 60.723 61.300 -0.173 0.000 1.293 217 I CB 0.437 38.392 38.000 -0.074 0.000 1.403 217 I HN 0.508 nan 8.210 nan 0.000 0.484 218 H N 6.749 125.804 119.070 -0.025 0.000 2.476 218 H HA 0.627 5.182 4.556 -0.000 0.000 0.328 218 H C -0.779 174.524 175.328 -0.042 0.000 1.073 218 H CA -0.455 55.569 56.048 -0.039 0.000 1.229 218 H CB 1.150 30.860 29.762 -0.085 0.000 1.432 218 H HN 0.385 nan 8.280 nan 0.000 0.477 219 L N 3.917 125.189 121.223 0.083 0.000 2.386 219 L HA 0.441 4.780 4.340 -0.000 0.000 0.271 219 L C -0.795 176.083 176.870 0.014 0.000 0.993 219 L CA -0.894 53.972 54.840 0.043 0.000 0.819 219 L CB 2.119 44.215 42.059 0.061 0.000 1.294 219 L HN 0.528 nan 8.230 nan 0.000 0.414 220 I N 2.737 123.276 120.570 -0.052 0.000 2.359 220 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 220 I C 0.902 177.108 176.117 0.148 0.000 1.018 220 I CA -0.167 61.071 61.300 -0.103 0.000 1.173 220 I CB 1.404 39.197 38.000 -0.344 0.000 1.326 220 I HN 0.723 nan 8.210 nan 0.000 0.462 221 R N 3.192 123.804 120.500 0.186 0.000 2.100 221 R HA 0.069 4.408 4.340 -0.000 0.000 0.220 221 R C 0.465 176.965 176.300 0.334 0.000 1.091 221 R CA 0.591 56.842 56.100 0.251 0.000 0.986 221 R CB 0.163 30.546 30.300 0.138 0.000 0.888 221 R HN 0.749 nan 8.270 nan 0.000 0.444 222 S N -1.614 114.307 115.700 0.367 0.000 2.565 222 S HA 0.459 4.929 4.470 -0.000 0.000 0.269 222 S C -2.188 172.796 174.600 0.641 0.000 1.153 222 S CA -1.042 57.392 58.200 0.391 0.000 0.835 222 S CB 1.929 65.267 63.200 0.231 0.000 1.122 222 S HN 0.276 nan 8.310 nan 0.000 0.462 223 W N 2.422 124.003 121.300 0.468 0.000 3.544 223 W HA 0.634 5.294 4.660 -0.000 0.000 0.326 223 W C -1.441 175.373 176.519 0.492 0.000 1.137 223 W CA -0.348 57.354 57.345 0.595 0.000 1.252 223 W CB 1.503 31.467 29.460 0.840 0.000 1.302 223 W HN 1.223 nan 8.180 nan 0.000 0.467 224 S N 5.155 121.086 115.700 0.384 0.000 2.500 224 S HA 0.871 5.341 4.470 -0.000 0.000 0.301 224 S C -1.441 172.998 174.600 -0.268 0.000 1.092 224 S CA -0.551 57.598 58.200 -0.086 0.000 1.030 224 S CB 2.291 65.468 63.200 -0.039 0.000 1.031 224 S HN 0.579 nan 8.310 nan 0.000 0.483 225 F N 1.185 120.517 119.950 -1.031 0.000 2.601 225 F HA 0.741 5.268 4.527 -0.000 0.000 0.309 225 F C -1.232 174.054 175.800 -0.857 0.000 1.089 225 F CA -0.094 57.297 58.000 -1.015 0.000 0.940 225 F CB 2.270 40.260 39.000 -1.684 0.000 1.273 225 F HN 0.699 nan 8.300 nan 0.000 0.450 226 T N 2.831 116.552 114.554 -1.388 0.000 3.237 226 T HA 0.431 4.780 4.350 -0.000 0.000 0.319 226 T C -1.543 172.581 174.700 -0.960 0.000 1.037 226 T CA -0.835 60.713 62.100 -0.920 0.000 1.048 226 T CB 1.233 69.819 68.868 -0.470 0.000 1.081 226 T HN 0.671 nan 8.240 nan 0.000 0.455 227 S N 1.920 117.241 115.700 -0.632 0.000 2.659 227 S HA 0.706 5.176 4.470 -0.000 0.000 0.312 227 S C -0.466 174.107 174.600 -0.045 0.000 1.114 227 S CA -0.726 57.334 58.200 -0.233 0.000 1.063 227 S CB 1.321 64.535 63.200 0.024 0.000 0.996 227 S HN 0.481 nan 8.310 nan 0.000 0.478 228 T N 4.305 118.858 114.554 -0.002 0.000 2.779 228 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 228 T C -0.907 173.838 174.700 0.074 0.000 0.987 228 T CA -0.498 61.614 62.100 0.019 0.000 0.966 228 T CB 1.026 69.887 68.868 -0.012 0.000 0.933 228 T HN 0.693 nan 8.240 nan 0.000 0.442 229 L N 4.992 126.264 121.223 0.082 0.000 2.343 229 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 229 L C -0.908 176.008 176.870 0.077 0.000 0.996 229 L CA -0.758 54.146 54.840 0.106 0.000 0.831 229 L CB 0.540 42.677 42.059 0.130 0.000 1.232 229 L HN 0.462 nan 8.230 nan 0.000 0.413 230 I N 3.718 124.332 120.570 0.073 0.000 2.813 230 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 230 I C 0.901 177.054 176.117 0.060 0.000 1.196 230 I CA 0.797 62.129 61.300 0.055 0.000 1.421 230 I CB 1.149 39.178 38.000 0.048 0.000 1.365 230 I HN 0.798 nan 8.210 nan 0.000 0.591 231 T N 1.127 115.709 114.554 0.047 0.000 3.466 231 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 231 T C -0.118 174.604 174.700 0.037 0.000 1.640 231 T CA -0.581 61.547 62.100 0.045 0.000 1.631 231 T CB 0.113 69.004 68.868 0.039 0.000 0.928 231 T HN 0.766 nan 8.240 nan 0.000 0.688 232 T N 0.000 114.578 114.554 0.040 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.032 0.000 1.349 232 T CB 0.000 68.883 68.868 0.025 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658