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 1v6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 E N 0.798 121.021 120.200 0.039 0.000 2.102 2 E HA 0.583 4.933 4.350 -0.000 0.000 0.263 2 E C -1.013 175.617 176.600 0.051 0.000 0.894 2 E CA -0.143 56.284 56.400 0.045 0.000 0.746 2 E CB 1.026 30.759 29.700 0.054 0.000 1.129 2 E HN 0.544 nan 8.360 nan 0.000 0.416 3 T N 3.189 117.766 114.554 0.038 0.000 2.807 3 T HA 0.383 4.732 4.350 -0.000 0.000 0.279 3 T C -0.809 173.916 174.700 0.042 0.000 0.993 3 T CA -0.522 61.596 62.100 0.030 0.000 0.970 3 T CB 1.440 70.307 68.868 -0.001 0.000 0.950 3 T HN 0.198 nan 8.240 nan 0.000 0.441 4 V N 2.831 122.781 119.914 0.061 0.000 2.448 4 V HA 0.748 4.868 4.120 -0.000 0.000 0.295 4 V C -0.135 175.975 176.094 0.026 0.000 1.025 4 V CA -0.533 61.821 62.300 0.090 0.000 0.859 4 V CB 1.722 33.642 31.823 0.162 0.000 0.988 4 V HN 0.886 nan 8.190 nan 0.000 0.431 5 S N 5.204 120.893 115.700 -0.019 0.000 2.575 5 S HA 0.891 5.361 4.470 -0.000 0.000 0.278 5 S C -1.208 173.306 174.600 -0.142 0.000 1.139 5 S CA -0.506 57.595 58.200 -0.164 0.000 0.954 5 S CB 1.081 64.194 63.200 -0.146 0.000 1.054 5 S HN 0.715 nan 8.310 nan 0.000 0.483 6 F N 1.971 121.728 119.950 -0.321 0.000 2.631 6 F HA 0.792 5.319 4.527 -0.000 0.000 0.308 6 F C -1.007 174.477 175.800 -0.527 0.000 1.097 6 F CA -1.057 56.653 58.000 -0.484 0.000 0.952 6 F CB 1.236 39.827 39.000 -0.682 0.000 1.307 6 F HN 0.492 nan 8.300 nan 0.000 0.450 7 N N 1.471 119.964 118.700 -0.345 0.000 2.480 7 N HA 0.560 5.300 4.740 -0.000 0.000 0.289 7 N C -2.318 172.981 175.510 -0.352 0.000 1.073 7 N CA -0.433 52.451 53.050 -0.278 0.000 0.885 7 N CB 1.124 39.509 38.487 -0.171 0.000 1.421 7 N HN 0.571 nan 8.380 nan 0.000 0.503 8 F N 2.455 122.439 119.950 0.058 0.000 2.375 8 F HA 0.457 4.984 4.527 0.000 0.000 0.361 8 F C 1.218 176.900 175.800 -0.196 0.000 1.117 8 F CA -0.846 57.073 58.000 -0.136 0.000 1.037 8 F CB 1.434 40.291 39.000 -0.240 0.000 1.192 8 F HN 0.488 nan 8.300 nan 0.000 0.452 9 N N 0.906 119.593 118.700 -0.022 0.000 2.373 9 N HA 0.026 4.765 4.740 -0.000 0.000 0.181 9 N C -0.177 175.278 175.510 -0.091 0.000 1.082 9 N CA 0.380 53.416 53.050 -0.023 0.000 0.885 9 N CB 0.545 39.031 38.487 -0.003 0.000 0.977 9 N HN 0.577 nan 8.380 nan 0.000 0.462 10 S N -0.933 114.624 115.700 -0.239 0.000 2.595 10 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 10 S C -1.271 173.071 174.600 -0.430 0.000 1.145 10 S CA -0.912 57.153 58.200 -0.226 0.000 0.825 10 S CB 1.055 64.241 63.200 -0.023 0.000 1.107 10 S HN -0.056 nan 8.310 nan 0.000 0.461 11 F N 1.079 121.100 119.950 0.119 0.000 2.575 11 F HA 0.868 5.395 4.527 -0.000 0.000 0.330 11 F C 0.502 176.361 175.800 0.098 0.000 1.056 11 F CA -0.391 57.662 58.000 0.089 0.000 0.964 11 F CB 2.369 41.402 39.000 0.055 0.000 1.258 11 F HN 0.915 nan 8.300 nan 0.000 0.484 12 S N -0.822 115.061 115.700 0.304 0.000 2.566 12 S HA 0.411 4.881 4.470 -0.000 0.000 0.273 12 S C -1.335 173.402 174.600 0.228 0.000 1.157 12 S CA -1.224 57.098 58.200 0.204 0.000 0.938 12 S CB 1.236 64.521 63.200 0.143 0.000 1.087 12 S HN 0.659 nan 8.310 nan 0.000 0.474 13 E N 1.299 121.605 120.200 0.177 0.000 2.418 13 E HA 0.468 4.818 4.350 -0.000 0.000 0.261 13 E C 1.107 177.804 176.600 0.163 0.000 1.070 13 E CA -0.277 56.248 56.400 0.208 0.000 0.931 13 E CB -0.034 29.705 29.700 0.065 0.000 0.954 13 E HN 1.563 nan 8.360 nan 0.000 0.439 14 G N 2.535 111.438 108.800 0.172 0.000 2.232 14 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.226 14 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.226 14 G C 0.125 175.070 174.900 0.076 0.000 0.996 14 G CA 0.114 45.273 45.100 0.099 0.000 0.626 14 G HN 0.757 nan 8.290 nan 0.000 0.509 15 N N 2.073 120.829 118.700 0.094 0.000 2.416 15 N HA 0.325 5.065 4.740 -0.000 0.000 0.265 15 N C -0.281 175.223 175.510 -0.010 0.000 1.195 15 N CA -0.851 52.237 53.050 0.062 0.000 0.943 15 N CB 1.114 39.666 38.487 0.108 0.000 1.115 15 N HN 0.140 nan 8.380 nan 0.000 0.481 16 P HA -0.118 nan 4.420 nan 0.000 0.225 16 P C 0.524 177.736 177.300 -0.147 0.000 1.148 16 P CA 0.731 63.785 63.100 -0.076 0.000 0.779 16 P CB 0.176 31.844 31.700 -0.054 0.000 0.780 17 A N -0.581 122.165 122.820 -0.124 0.000 2.208 17 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 17 A C 1.225 178.615 177.584 -0.323 0.000 1.161 17 A CA 0.295 52.192 52.037 -0.234 0.000 0.782 17 A CB -0.572 18.420 19.000 -0.014 0.000 0.816 17 A HN 0.194 nan 8.150 nan 0.000 0.477 18 I N 0.300 120.690 120.570 -0.300 0.000 2.466 18 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 18 I C -0.886 174.861 176.117 -0.617 0.000 1.026 18 I CA -0.484 60.536 61.300 -0.467 0.000 1.078 18 I CB 1.967 39.626 38.000 -0.569 0.000 1.249 18 I HN 0.134 nan 8.210 nan 0.000 0.429 19 N N 5.307 123.684 118.700 -0.538 0.000 2.430 19 N HA 0.558 5.298 4.740 -0.000 0.000 0.292 19 N C -1.448 173.767 175.510 -0.492 0.000 1.051 19 N CA -0.539 52.261 53.050 -0.418 0.000 0.917 19 N CB 1.429 39.782 38.487 -0.222 0.000 1.164 19 N HN 0.250 nan 8.380 nan 0.000 0.484 20 F N 1.188 121.103 119.950 -0.059 0.000 2.469 20 F HA 0.391 4.918 4.527 -0.000 0.000 0.332 20 F C 0.206 175.977 175.800 -0.048 0.000 1.103 20 F CA -0.596 57.368 58.000 -0.060 0.000 0.979 20 F CB 1.603 40.565 39.000 -0.064 0.000 1.137 20 F HN 0.190 nan 8.300 nan 0.000 0.463 21 Q N 1.488 121.380 119.800 0.154 0.000 2.347 21 Q HA 0.619 4.959 4.340 -0.000 0.000 0.271 21 Q C 0.260 176.280 176.000 0.033 0.000 1.064 21 Q CA -0.657 55.184 55.803 0.064 0.000 0.800 21 Q CB 2.703 31.460 28.738 0.031 0.000 1.304 21 Q HN 0.937 nan 8.270 nan 0.000 0.438 22 G N 2.348 111.151 108.800 0.004 0.000 2.539 22 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 22 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 22 G C -0.521 174.357 174.900 -0.037 0.000 1.233 22 G CA -0.167 44.918 45.100 -0.024 0.000 0.936 22 G HN 0.741 nan 8.290 nan 0.000 0.571 23 D N 1.103 121.471 120.400 -0.054 0.000 2.841 23 D HA 0.285 4.925 4.640 -0.000 0.000 0.244 23 D C 0.930 177.178 176.300 -0.087 0.000 1.228 23 D CA 0.306 54.265 54.000 -0.068 0.000 0.872 23 D CB -0.029 40.731 40.800 -0.066 0.000 1.082 23 D HN 0.395 nan 8.370 nan 0.000 0.457 24 V N 0.275 120.127 119.914 -0.102 0.000 2.732 24 V HA 0.346 4.466 4.120 -0.000 0.000 0.297 24 V C 0.769 176.692 176.094 -0.286 0.000 1.060 24 V CA -0.065 62.136 62.300 -0.165 0.000 1.038 24 V CB 1.800 33.551 31.823 -0.119 0.000 1.003 24 V HN 0.118 nan 8.190 nan 0.000 0.481 25 T N 3.169 117.551 114.554 -0.287 0.000 2.956 25 T HA 0.552 4.902 4.350 -0.000 0.000 0.312 25 T C -1.243 173.299 174.700 -0.264 0.000 1.151 25 T CA -0.365 61.564 62.100 -0.285 0.000 1.024 25 T CB 1.612 70.382 68.868 -0.162 0.000 1.140 25 T HN 0.356 nan 8.240 nan 0.000 0.473 26 V N 6.157 125.919 119.914 -0.254 0.000 2.370 26 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 26 V C 0.421 176.482 176.094 -0.054 0.000 1.029 26 V CA -0.723 61.499 62.300 -0.130 0.000 0.870 26 V CB 0.997 32.767 31.823 -0.088 0.000 0.984 26 V HN 0.761 nan 8.190 nan 0.000 0.451 27 L N 3.535 124.751 121.223 -0.011 0.000 2.456 27 L HA 0.274 4.614 4.340 -0.000 0.000 0.257 27 L C 1.799 178.685 176.870 0.026 0.000 1.162 27 L CA -0.131 54.712 54.840 0.005 0.000 0.808 27 L CB 1.163 43.232 42.059 0.016 0.000 1.136 27 L HN 0.821 nan 8.230 nan 0.000 0.466 28 S N -0.219 115.494 115.700 0.021 0.000 2.447 28 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 28 S C 1.177 175.801 174.600 0.039 0.000 1.006 28 S CA 1.040 59.257 58.200 0.027 0.000 0.957 28 S CB -0.652 62.559 63.200 0.018 0.000 0.773 28 S HN 0.856 nan 8.310 nan 0.000 0.507 29 N N 1.387 120.114 118.700 0.044 0.000 2.521 29 N HA 0.256 4.996 4.740 -0.000 0.000 0.188 29 N C 1.273 176.827 175.510 0.073 0.000 1.146 29 N CA 0.733 53.814 53.050 0.051 0.000 0.893 29 N CB -0.647 37.869 38.487 0.047 0.000 0.975 29 N HN 0.593 nan 8.380 nan 0.000 0.451 30 G N -0.928 107.928 108.800 0.093 0.000 2.175 30 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 30 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 30 G C -0.376 174.667 174.900 0.240 0.000 0.982 30 G CA -0.069 45.116 45.100 0.142 0.000 0.641 30 G HN 0.543 nan 8.290 nan 0.000 0.527 31 N N -0.179 118.631 118.700 0.182 0.000 2.513 31 N HA 0.585 5.325 4.740 -0.000 0.000 0.274 31 N C -0.129 175.460 175.510 0.131 0.000 1.189 31 N CA -0.326 52.845 53.050 0.203 0.000 0.975 31 N CB 1.006 39.564 38.487 0.119 0.000 1.157 31 N HN 0.207 nan 8.380 nan 0.000 0.465 32 I N 1.261 121.861 120.570 0.050 0.000 2.377 32 I HA 0.117 4.287 4.170 -0.000 0.000 0.293 32 I C -0.103 175.970 176.117 -0.074 0.000 0.987 32 I CA -0.410 60.833 61.300 -0.096 0.000 1.185 32 I CB 1.618 39.429 38.000 -0.315 0.000 1.341 32 I HN 0.426 nan 8.210 nan 0.000 0.455 33 Q N 5.954 125.709 119.800 -0.075 0.000 2.347 33 Q HA 0.364 4.703 4.340 -0.000 0.000 0.262 33 Q C 0.051 176.018 176.000 -0.055 0.000 0.980 33 Q CA -0.494 55.285 55.803 -0.040 0.000 0.867 33 Q CB 1.500 30.217 28.738 -0.035 0.000 1.242 33 Q HN 0.742 nan 8.270 nan 0.000 0.453 34 L N 2.161 123.372 121.223 -0.021 0.000 2.109 34 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 34 L C 1.137 177.980 176.870 -0.045 0.000 1.086 34 L CA 0.988 55.801 54.840 -0.045 0.000 0.760 34 L CB -0.160 41.856 42.059 -0.071 0.000 0.910 34 L HN 0.678 nan 8.230 nan 0.000 0.437 35 T N -3.592 110.969 114.554 0.012 0.000 2.942 35 T HA 0.274 4.624 4.350 -0.000 0.000 0.289 35 T C -0.284 174.405 174.700 -0.019 0.000 1.044 35 T CA -0.814 61.283 62.100 -0.005 0.000 1.023 35 T CB 2.153 71.046 68.868 0.042 0.000 1.123 35 T HN -0.084 nan 8.240 nan 0.000 0.512 36 N N 1.653 120.324 118.700 -0.048 0.000 2.422 36 N HA 0.127 4.867 4.740 -0.000 0.000 0.266 36 N C 0.664 176.123 175.510 -0.085 0.000 1.007 36 N CA -0.719 52.293 53.050 -0.062 0.000 0.941 36 N CB 0.846 39.294 38.487 -0.065 0.000 1.115 36 N HN 0.445 nan 8.380 nan 0.000 0.492 37 L N 3.058 124.226 121.223 -0.092 0.000 2.456 37 L HA 0.004 4.344 4.340 -0.000 0.000 0.224 37 L C 1.315 178.069 176.870 -0.194 0.000 1.148 37 L CA 0.892 55.640 54.840 -0.154 0.000 0.825 37 L CB -0.947 41.046 42.059 -0.110 0.000 0.937 37 L HN 0.592 nan 8.230 nan 0.000 0.450 38 N N -0.499 118.131 118.700 -0.118 0.000 2.236 38 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 38 N C 0.348 175.809 175.510 -0.081 0.000 1.114 38 N CA 0.153 53.150 53.050 -0.087 0.000 0.859 38 N CB 1.025 39.486 38.487 -0.042 0.000 0.982 38 N HN 0.336 nan 8.380 nan 0.000 0.493 39 K N 0.997 121.339 120.400 -0.097 0.000 2.164 39 K HA 0.386 4.705 4.320 -0.000 0.000 0.258 39 K C -0.360 176.188 176.600 -0.087 0.000 0.951 39 K CA -0.560 55.682 56.287 -0.075 0.000 0.844 39 K CB 2.690 35.151 32.500 -0.064 0.000 1.099 39 K HN -0.268 nan 8.250 nan 0.000 0.435 40 V N 3.177 123.056 119.914 -0.058 0.000 2.686 40 V HA -0.018 4.102 4.120 -0.000 0.000 0.295 40 V C 0.503 176.566 176.094 -0.052 0.000 1.055 40 V CA -0.075 62.196 62.300 -0.049 0.000 1.050 40 V CB 0.365 32.174 31.823 -0.024 0.000 0.984 40 V HN 0.943 nan 8.190 nan 0.000 0.482 41 N N 1.679 120.346 118.700 -0.054 0.000 2.725 41 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 41 N C 0.233 175.705 175.510 -0.064 0.000 1.031 41 N CA 0.477 53.495 53.050 -0.054 0.000 0.720 41 N CB -0.377 38.086 38.487 -0.042 0.000 0.930 41 N HN 0.701 nan 8.380 nan 0.000 0.543 42 S N 0.298 115.955 115.700 -0.072 0.000 2.549 42 S HA 0.390 4.860 4.470 -0.000 0.000 0.283 42 S C 0.047 174.593 174.600 -0.090 0.000 1.320 42 S CA -0.313 57.843 58.200 -0.075 0.000 1.058 42 S CB 0.830 63.986 63.200 -0.074 0.000 0.882 42 S HN 0.188 nan 8.310 nan 0.000 0.498 43 V N 3.819 123.678 119.914 -0.092 0.000 2.623 43 V HA 0.758 4.878 4.120 -0.000 0.000 0.304 43 V C 0.451 176.486 176.094 -0.098 0.000 1.054 43 V CA -0.461 61.770 62.300 -0.115 0.000 0.882 43 V CB 1.788 33.540 31.823 -0.118 0.000 1.002 43 V HN 1.016 nan 8.190 nan 0.000 0.424 44 G N 4.250 112.985 108.800 -0.109 0.000 2.662 44 G HA2 0.797 4.757 3.960 -0.000 0.000 0.302 44 G HA3 0.797 4.757 3.960 -0.000 0.000 0.302 44 G C -1.154 173.714 174.900 -0.053 0.000 1.389 44 G CA -0.774 44.284 45.100 -0.071 0.000 0.998 44 G HN 0.581 nan 8.290 nan 0.000 0.502 45 R N 0.485 120.989 120.500 0.007 0.000 2.698 45 R HA 0.714 5.054 4.340 -0.000 0.000 0.275 45 R C -1.776 174.589 176.300 0.109 0.000 1.001 45 R CA -0.928 55.210 56.100 0.063 0.000 0.896 45 R CB 2.850 33.192 30.300 0.070 0.000 1.218 45 R HN 0.454 nan 8.270 nan 0.000 0.462 46 V N 4.320 124.297 119.914 0.105 0.000 2.709 46 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 46 V C -1.444 174.646 176.094 -0.007 0.000 1.062 46 V CA -0.685 61.637 62.300 0.037 0.000 0.901 46 V CB 1.923 33.754 31.823 0.014 0.000 1.003 46 V HN 0.605 nan 8.190 nan 0.000 0.425 47 L N 5.409 126.586 121.223 -0.077 0.000 2.393 47 L HA 0.511 4.851 4.340 -0.000 0.000 0.260 47 L C -1.309 175.576 176.870 0.024 0.000 1.002 47 L CA -0.953 53.867 54.840 -0.033 0.000 0.818 47 L CB 2.145 44.142 42.059 -0.103 0.000 1.369 47 L HN 0.713 nan 8.230 nan 0.000 0.412 48 Y N 1.295 121.614 120.300 0.032 0.000 2.496 48 Y HA 0.201 4.751 4.550 -0.000 0.000 0.334 48 Y C 1.106 176.907 175.900 -0.165 0.000 1.080 48 Y CA 0.093 58.097 58.100 -0.160 0.000 1.355 48 Y CB 1.485 39.729 38.460 -0.360 0.000 1.193 48 Y HN 0.720 nan 8.280 nan 0.000 0.523 49 A N 6.564 129.037 122.820 -0.579 0.000 1.986 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 49 A C 1.320 178.668 177.584 -0.393 0.000 1.171 49 A CA 1.198 52.974 52.037 -0.436 0.000 0.640 49 A CB -0.509 18.250 19.000 -0.402 0.000 0.811 49 A HN 0.801 nan 8.150 nan 0.000 0.451 50 M N 1.613 120.849 119.600 -0.608 0.000 2.185 50 M HA 0.259 4.739 4.480 -0.000 0.000 0.357 50 M C -2.477 173.812 176.300 -0.018 0.000 1.260 50 M CA -2.306 52.835 55.300 -0.264 0.000 1.124 50 M CB 1.221 33.694 32.600 -0.213 0.000 1.600 50 M HN 0.004 nan 8.290 nan 0.000 0.467 51 P HA 0.171 nan 4.420 nan 0.000 0.275 51 P C -1.258 176.096 177.300 0.089 0.000 1.227 51 P CA -0.320 62.795 63.100 0.025 0.000 0.781 51 P CB 0.916 32.602 31.700 -0.025 0.000 0.906 52 V N 4.190 124.187 119.914 0.138 0.000 2.547 52 V HA 0.360 4.480 4.120 -0.000 0.000 0.299 52 V C 0.956 177.125 176.094 0.125 0.000 1.040 52 V CA -0.755 61.655 62.300 0.182 0.000 0.913 52 V CB 1.697 33.706 31.823 0.310 0.000 0.992 52 V HN 0.506 nan 8.190 nan 0.000 0.449 53 R N 4.038 124.595 120.500 0.096 0.000 2.296 53 R HA 0.298 4.638 4.340 -0.000 0.000 0.327 53 R C 1.013 177.377 176.300 0.107 0.000 1.137 53 R CA -0.184 55.930 56.100 0.024 0.000 1.020 53 R CB 0.396 30.687 30.300 -0.015 0.000 1.110 53 R HN 0.887 nan 8.270 nan 0.000 0.499 54 I N 1.683 122.343 120.570 0.150 0.000 2.928 54 I HA 0.135 4.305 4.170 -0.000 0.000 0.266 54 I C 0.274 176.626 176.117 0.391 0.000 1.234 54 I CA 0.099 61.587 61.300 0.314 0.000 1.483 54 I CB -0.075 38.154 38.000 0.383 0.000 1.097 54 I HN 0.311 nan 8.210 nan 0.000 0.455 55 W N 0.497 121.872 121.300 0.124 0.000 3.213 55 W HA 0.637 5.297 4.660 -0.000 0.000 0.318 55 W C -1.561 175.006 176.519 0.079 0.000 1.248 55 W CA -1.277 56.131 57.345 0.105 0.000 1.187 55 W CB 0.804 30.324 29.460 0.099 0.000 1.403 55 W HN -0.228 nan 8.180 nan 0.000 0.556 56 S N 1.182 117.083 115.700 0.336 0.000 2.456 56 S HA 0.294 4.764 4.470 -0.000 0.000 0.316 56 S C 1.071 175.862 174.600 0.318 0.000 1.089 56 S CA 0.177 58.468 58.200 0.152 0.000 1.101 56 S CB 1.315 64.588 63.200 0.121 0.000 0.995 56 S HN 0.544 nan 8.310 nan 0.000 0.468 57 S N 4.523 120.316 115.700 0.155 0.000 2.447 57 S HA -0.015 4.455 4.470 -0.000 0.000 0.233 57 S C 1.831 176.545 174.600 0.190 0.000 1.006 57 S CA 0.668 59.054 58.200 0.311 0.000 0.957 57 S CB -0.426 62.867 63.200 0.154 0.000 0.773 57 S HN 0.845 nan 8.310 nan 0.000 0.507 58 A N 2.135 125.026 122.820 0.117 0.000 1.898 58 A HA 0.046 4.366 4.320 -0.000 0.000 0.214 58 A C 2.492 180.132 177.584 0.093 0.000 1.183 58 A CA 1.740 53.828 52.037 0.085 0.000 0.622 58 A CB -1.154 17.879 19.000 0.054 0.000 0.824 58 A HN 0.729 nan 8.150 nan 0.000 0.444 59 T N -5.305 109.315 114.554 0.110 0.000 3.014 59 T HA 0.409 4.759 4.350 -0.000 0.000 0.250 59 T C 1.447 176.217 174.700 0.118 0.000 1.060 59 T CA 1.138 63.298 62.100 0.099 0.000 1.040 59 T CB 0.254 69.175 68.868 0.088 0.000 0.971 59 T HN 1.684 nan 8.240 nan 0.000 0.497 60 G N 1.739 110.646 108.800 0.178 0.000 2.162 60 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 60 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 60 G C -0.138 174.854 174.900 0.154 0.000 0.976 60 G CA 0.086 45.287 45.100 0.170 0.000 0.655 60 G HN 0.696 nan 8.290 nan 0.000 0.533 61 N N -0.641 118.166 118.700 0.180 0.000 2.530 61 N HA 0.487 5.226 4.740 -0.000 0.000 0.277 61 N C -0.079 175.577 175.510 0.243 0.000 1.168 61 N CA -0.360 52.788 53.050 0.162 0.000 0.979 61 N CB 1.621 40.188 38.487 0.133 0.000 1.141 61 N HN 0.070 nan 8.380 nan 0.000 0.459 62 V N 1.085 121.127 119.914 0.214 0.000 2.667 62 V HA 0.569 4.689 4.120 -0.000 0.000 0.308 62 V C 0.175 176.435 176.094 0.277 0.000 1.048 62 V CA -0.874 61.605 62.300 0.299 0.000 0.928 62 V CB 1.561 33.550 31.823 0.277 0.000 1.004 62 V HN 0.761 nan 8.190 nan 0.000 0.444 63 A N 2.766 125.791 122.820 0.342 0.000 2.322 63 A HA 0.693 5.013 4.320 -0.000 0.000 0.269 63 A C 0.303 178.103 177.584 0.360 0.000 1.094 63 A CA -0.170 52.053 52.037 0.308 0.000 0.807 63 A CB 0.508 19.707 19.000 0.332 0.000 1.047 63 A HN 0.751 nan 8.150 nan 0.000 0.487 64 S N -0.085 115.750 115.700 0.225 0.000 2.608 64 S HA 0.786 5.256 4.470 -0.000 0.000 0.291 64 S C -0.768 173.945 174.600 0.188 0.000 1.146 64 S CA -0.237 58.043 58.200 0.133 0.000 1.043 64 S CB 0.708 63.903 63.200 -0.008 0.000 1.037 64 S HN 0.806 nan 8.310 nan 0.000 0.520 65 F N 0.765 120.775 119.950 0.100 0.000 2.631 65 F HA 0.848 5.375 4.527 -0.000 0.000 0.308 65 F C -1.649 174.059 175.800 -0.154 0.000 1.097 65 F CA -1.528 56.386 58.000 -0.143 0.000 0.952 65 F CB 0.906 39.766 39.000 -0.234 0.000 1.307 65 F HN 0.374 nan 8.300 nan 0.000 0.450 66 L N 2.136 123.330 121.223 -0.048 0.000 2.406 66 L HA 0.823 5.163 4.340 -0.000 0.000 0.272 66 L C -1.058 175.730 176.870 -0.137 0.000 0.980 66 L CA 0.090 54.900 54.840 -0.050 0.000 0.831 66 L CB 1.878 43.872 42.059 -0.108 0.000 1.253 66 L HN 1.041 nan 8.230 nan 0.000 0.406 67 T N 2.763 117.354 114.554 0.061 0.000 2.933 67 T HA 0.809 5.158 4.350 -0.000 0.000 0.305 67 T C -1.314 173.482 174.700 0.160 0.000 1.092 67 T CA 0.005 62.184 62.100 0.131 0.000 1.008 67 T CB 1.159 70.279 68.868 0.420 0.000 1.102 67 T HN 0.917 nan 8.240 nan 0.000 0.469 68 S N 3.247 119.072 115.700 0.208 0.000 2.549 68 S HA 0.949 5.419 4.470 -0.000 0.000 0.280 68 S C -1.115 173.675 174.600 0.317 0.000 1.109 68 S CA -0.794 57.443 58.200 0.061 0.000 0.905 68 S CB 1.406 64.603 63.200 -0.006 0.000 1.081 68 S HN 0.872 nan 8.310 nan 0.000 0.477 69 F N -1.112 118.963 119.950 0.208 0.000 2.686 69 F HA 0.879 5.405 4.527 -0.000 0.000 0.311 69 F C -0.818 175.027 175.800 0.075 0.000 1.128 69 F CA -0.864 57.274 58.000 0.229 0.000 0.946 69 F CB 1.141 40.300 39.000 0.264 0.000 1.336 69 F HN 0.785 nan 8.300 nan 0.000 0.457 70 S N 1.171 117.053 115.700 0.303 0.000 2.536 70 S HA 0.909 5.379 4.470 -0.000 0.000 0.287 70 S C -1.243 173.443 174.600 0.143 0.000 1.101 70 S CA -0.594 57.648 58.200 0.070 0.000 0.950 70 S CB 2.016 65.219 63.200 0.006 0.000 1.056 70 S HN 1.256 nan 8.310 nan 0.000 0.481 71 F N -0.920 119.053 119.950 0.039 0.000 2.692 71 F HA 0.881 5.408 4.527 -0.000 0.000 0.320 71 F C -0.782 175.032 175.800 0.024 0.000 1.123 71 F CA -1.059 56.938 58.000 -0.006 0.000 0.961 71 F CB 1.283 40.243 39.000 -0.066 0.000 1.383 71 F HN 0.760 nan 8.300 nan 0.000 0.483 72 E N 1.602 122.038 120.200 0.393 0.000 2.321 72 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 72 E C -1.950 174.815 176.600 0.275 0.000 0.902 72 E CA -0.890 55.668 56.400 0.265 0.000 0.758 72 E CB 2.172 31.940 29.700 0.113 0.000 1.213 72 E HN 0.823 nan 8.360 nan 0.000 0.426 73 M N 3.602 123.349 119.600 0.246 0.000 2.253 73 M HA 0.398 4.878 4.480 -0.000 0.000 0.314 73 M C -0.811 175.516 176.300 0.045 0.000 1.019 73 M CA -0.663 54.704 55.300 0.112 0.000 0.932 73 M CB 2.110 34.811 32.600 0.169 0.000 1.606 73 M HN 0.234 nan 8.290 nan 0.000 0.430 74 K N 2.087 122.474 120.400 -0.021 0.000 2.397 74 K HA 0.341 4.660 4.320 -0.000 0.000 0.253 74 K C -1.337 175.245 176.600 -0.030 0.000 0.932 74 K CA -0.695 55.585 56.287 -0.012 0.000 0.795 74 K CB 1.581 34.080 32.500 -0.002 0.000 1.159 74 K HN 0.507 nan 8.250 nan 0.000 0.424 75 D N 3.886 124.282 120.400 -0.006 0.000 2.399 75 D HA 0.160 4.800 4.640 -0.000 0.000 0.241 75 D C 0.355 176.667 176.300 0.022 0.000 1.133 75 D CA 0.128 54.134 54.000 0.010 0.000 0.890 75 D CB 0.669 41.482 40.800 0.022 0.000 1.201 75 D HN 0.537 nan 8.370 nan 0.000 0.432 76 I N -2.745 117.856 120.570 0.052 0.000 2.693 76 I HA 0.447 4.617 4.170 -0.000 0.000 0.303 76 I C 0.217 176.393 176.117 0.099 0.000 1.025 76 I CA -1.232 60.114 61.300 0.076 0.000 1.086 76 I CB 1.906 39.965 38.000 0.099 0.000 1.268 76 I HN -0.012 nan 8.210 nan 0.000 0.440 77 K N 2.684 123.128 120.400 0.073 0.000 2.440 77 K HA -0.044 4.276 4.320 -0.000 0.000 0.270 77 K C 0.189 176.795 176.600 0.009 0.000 0.980 77 K CA 0.905 57.210 56.287 0.029 0.000 0.953 77 K CB 0.236 32.745 32.500 0.014 0.000 0.925 77 K HN 0.932 nan 8.250 nan 0.000 0.497 78 D N -0.580 119.768 120.400 -0.086 0.000 2.550 78 D HA -0.284 4.356 4.640 -0.000 0.000 0.169 78 D C -0.292 175.818 176.300 -0.317 0.000 1.466 78 D CA 1.825 55.683 54.000 -0.237 0.000 1.315 78 D CB -0.983 39.595 40.800 -0.369 0.000 1.201 78 D HN 0.427 nan 8.370 nan 0.000 0.420 79 Y N 1.259 121.561 120.300 0.003 0.000 2.307 79 Y HA 0.381 4.931 4.550 -0.000 0.000 0.324 79 Y C 0.826 176.735 175.900 0.015 0.000 1.238 79 Y CA -0.641 57.462 58.100 0.004 0.000 1.280 79 Y CB 0.614 39.072 38.460 -0.003 0.000 1.248 79 Y HN -0.285 nan 8.280 nan 0.000 0.508 80 D N 3.808 124.315 120.400 0.178 0.000 2.417 80 D HA 0.134 4.774 4.640 -0.000 0.000 0.250 80 D C -2.537 173.849 176.300 0.144 0.000 1.166 80 D CA -1.091 52.995 54.000 0.143 0.000 0.881 80 D CB 0.578 41.461 40.800 0.138 0.000 1.164 80 D HN 0.149 nan 8.370 nan 0.000 0.467 81 P HA 0.231 nan 4.420 nan 0.000 0.268 81 P C -1.221 176.170 177.300 0.152 0.000 1.282 81 P CA 0.156 63.319 63.100 0.104 0.000 0.880 81 P CB 0.672 32.420 31.700 0.079 0.000 0.971 82 A N 3.107 126.010 122.820 0.138 0.000 2.602 82 A HA 0.497 4.817 4.320 -0.000 0.000 0.290 82 A C -0.268 177.452 177.584 0.226 0.000 1.114 82 A CA -0.469 51.678 52.037 0.183 0.000 0.683 82 A CB 0.947 19.999 19.000 0.086 0.000 1.281 82 A HN 0.278 nan 8.150 nan 0.000 0.416 83 D N -0.755 119.783 120.400 0.230 0.000 2.417 83 D HA 0.443 5.083 4.640 -0.000 0.000 0.207 83 D C 0.707 177.126 176.300 0.199 0.000 1.075 83 D CA 1.477 55.585 54.000 0.181 0.000 0.851 83 D CB 0.910 41.759 40.800 0.081 0.000 0.976 83 D HN 1.306 nan 8.370 nan 0.000 0.505 84 G N 0.067 109.013 108.800 0.244 0.000 2.343 84 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.562 84 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.562 84 G C -1.440 173.452 174.900 -0.013 0.000 1.269 84 G CA -0.991 44.228 45.100 0.199 0.000 1.011 84 G HN 0.046 nan 8.290 nan 0.000 0.498 85 I N 0.324 120.907 120.570 0.022 0.000 2.646 85 I HA 0.750 4.920 4.170 -0.000 0.000 0.299 85 I C -0.143 176.030 176.117 0.093 0.000 1.036 85 I CA -1.005 60.263 61.300 -0.053 0.000 1.074 85 I CB 2.192 40.060 38.000 -0.220 0.000 1.258 85 I HN 0.672 nan 8.210 nan 0.000 0.430 86 I N 4.626 125.242 120.570 0.077 0.000 2.533 86 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 86 I C -1.653 174.599 176.117 0.225 0.000 1.056 86 I CA -0.700 60.675 61.300 0.126 0.000 1.057 86 I CB 2.145 40.098 38.000 -0.078 0.000 1.240 86 I HN 0.496 nan 8.210 nan 0.000 0.423 87 F N 9.807 129.825 119.950 0.115 0.000 2.391 87 F HA 0.598 5.125 4.527 -0.000 0.000 0.359 87 F C -1.250 174.572 175.800 0.035 0.000 1.122 87 F CA -0.880 57.011 58.000 -0.182 0.000 1.120 87 F CB 0.617 39.555 39.000 -0.104 0.000 1.142 87 F HN 0.307 nan 8.300 nan 0.000 0.483 88 F N 5.427 124.890 119.950 -0.811 0.000 2.611 88 F HA 0.844 5.371 4.527 0.000 0.000 0.324 88 F C -1.715 173.638 175.800 -0.746 0.000 1.061 88 F CA -2.330 55.291 58.000 -0.631 0.000 0.954 88 F CB 1.031 39.816 39.000 -0.358 0.000 1.301 88 F HN 0.216 nan 8.300 nan 0.000 0.482 89 I N 2.007 122.259 120.570 -0.529 0.000 2.447 89 I HA 0.773 4.943 4.170 -0.000 0.000 0.287 89 I C -0.496 175.429 176.117 -0.321 0.000 1.023 89 I CA -0.832 60.012 61.300 -0.760 0.000 1.083 89 I CB 1.474 39.009 38.000 -0.775 0.000 1.245 89 I HN 1.016 nan 8.210 nan 0.000 0.434 90 A N 6.870 129.482 122.820 -0.346 0.000 2.569 90 A HA 0.911 5.231 4.320 -0.000 0.000 0.290 90 A C -2.925 174.519 177.584 -0.234 0.000 1.136 90 A CA -1.825 50.121 52.037 -0.151 0.000 0.710 90 A CB 1.479 20.555 19.000 0.125 0.000 1.303 90 A HN 0.371 nan 8.150 nan 0.000 0.413 91 P HA 0.029 nan 4.420 nan 0.000 0.267 91 P C 0.507 177.731 177.300 -0.126 0.000 1.201 91 P CA 0.440 63.422 63.100 -0.196 0.000 0.775 91 P CB 0.381 31.977 31.700 -0.173 0.000 0.854 92 E N 1.777 121.914 120.200 -0.105 0.000 2.333 92 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 92 E C 0.469 177.031 176.600 -0.063 0.000 1.007 92 E CA 1.122 57.471 56.400 -0.086 0.000 0.845 92 E CB -0.532 29.125 29.700 -0.073 0.000 0.766 92 E HN 0.455 nan 8.360 nan 0.000 0.507 93 D N 1.120 121.492 120.400 -0.047 0.000 2.358 93 D HA -0.031 4.609 4.640 -0.000 0.000 0.224 93 D C 0.147 176.438 176.300 -0.016 0.000 1.123 93 D CA -0.186 53.797 54.000 -0.028 0.000 0.833 93 D CB -0.096 40.694 40.800 -0.016 0.000 0.946 93 D HN -0.048 nan 8.370 nan 0.000 0.505 94 T N 0.747 115.292 114.554 -0.016 0.000 2.908 94 T HA 0.031 4.381 4.350 -0.000 0.000 0.301 94 T C -0.214 174.495 174.700 0.014 0.000 1.019 94 T CA 0.364 62.474 62.100 0.016 0.000 1.152 94 T CB 0.493 69.398 68.868 0.062 0.000 0.966 94 T HN 0.085 nan 8.240 nan 0.000 0.540 95 Q N 3.221 123.024 119.800 0.005 0.000 2.495 95 Q HA 0.443 4.783 4.340 -0.000 0.000 0.287 95 Q C -0.162 175.814 176.000 -0.040 0.000 1.078 95 Q CA -0.847 54.949 55.803 -0.011 0.000 0.793 95 Q CB 1.936 30.667 28.738 -0.013 0.000 1.459 95 Q HN 0.708 nan 8.270 nan 0.000 0.422 96 I N 2.969 123.508 120.570 -0.052 0.000 2.598 96 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 96 I C -1.859 174.214 176.117 -0.074 0.000 1.140 96 I CA -1.339 59.908 61.300 -0.089 0.000 1.420 96 I CB 0.152 38.104 38.000 -0.079 0.000 1.387 96 I HN 0.167 nan 8.210 nan 0.000 0.553 97 P HA -0.062 nan 4.420 nan 0.000 0.261 97 P C -0.421 176.852 177.300 -0.045 0.000 1.173 97 P CA -0.029 63.035 63.100 -0.060 0.000 0.760 97 P CB 0.418 32.073 31.700 -0.074 0.000 0.783 98 A N 3.939 126.742 122.820 -0.028 0.000 2.546 98 A HA 0.394 4.714 4.320 -0.000 0.000 0.243 98 A C 1.565 179.136 177.584 -0.022 0.000 1.063 98 A CA 0.530 52.554 52.037 -0.022 0.000 0.757 98 A CB -1.105 17.887 19.000 -0.014 0.000 0.991 98 A HN 0.936 nan 8.150 nan 0.000 0.503 99 G N 1.817 110.604 108.800 -0.023 0.000 2.225 99 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.267 99 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.267 99 G C 0.552 175.437 174.900 -0.024 0.000 1.024 99 G CA 0.781 45.869 45.100 -0.020 0.000 0.784 99 G HN 1.871 nan 8.290 nan 0.000 0.507 100 S N -0.575 115.103 115.700 -0.036 0.000 2.558 100 S HA 0.266 4.736 4.470 -0.000 0.000 0.293 100 S C 1.836 176.413 174.600 -0.038 0.000 1.292 100 S CA 0.271 58.444 58.200 -0.046 0.000 1.063 100 S CB 0.006 63.161 63.200 -0.074 0.000 0.831 100 S HN 1.115 nan 8.310 nan 0.000 0.499 101 I N 2.839 123.394 120.570 -0.026 0.000 3.812 101 I HA 0.401 4.571 4.170 -0.000 0.000 0.320 101 I C 1.290 177.390 176.117 -0.028 0.000 1.276 101 I CA -0.056 61.233 61.300 -0.017 0.000 1.164 101 I CB -1.146 36.858 38.000 0.007 0.000 1.009 101 I HN 0.851 nan 8.210 nan 0.000 0.431 102 G N 2.027 110.796 108.800 -0.051 0.000 2.622 102 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.307 102 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.307 102 G C 0.812 175.684 174.900 -0.047 0.000 1.226 102 G CA 0.628 45.685 45.100 -0.071 0.000 0.997 102 G HN 1.365 nan 8.290 nan 0.000 0.551 103 G N -0.915 107.857 108.800 -0.046 0.000 2.652 103 G HA2 0.104 4.064 3.960 -0.000 0.000 0.318 103 G HA3 0.104 4.064 3.960 -0.000 0.000 0.318 103 G C 1.954 176.865 174.900 0.017 0.000 1.295 103 G CA 2.381 47.466 45.100 -0.026 0.000 0.999 103 G HN 2.462 nan 8.290 nan 0.000 0.548 104 G N -0.457 108.417 108.800 0.124 0.000 2.586 104 G HA2 0.159 4.119 3.960 -0.000 0.000 0.215 104 G HA3 0.159 4.119 3.960 -0.000 0.000 0.215 104 G C 1.790 176.701 174.900 0.018 0.000 1.128 104 G CA 2.221 47.454 45.100 0.220 0.000 0.774 104 G HN 1.835 nan 8.290 nan 0.000 0.543 105 T N -1.436 113.086 114.554 -0.053 0.000 3.085 105 T HA 0.127 4.477 4.350 -0.000 0.000 0.263 105 T C 1.622 176.167 174.700 -0.258 0.000 1.127 105 T CA 0.485 62.452 62.100 -0.221 0.000 1.103 105 T CB -0.222 68.558 68.868 -0.147 0.000 0.921 105 T HN 0.433 nan 8.240 nan 0.000 0.510 106 L N 0.134 121.238 121.223 -0.198 0.000 4.367 106 L HA -0.256 4.084 4.340 -0.000 0.000 0.424 106 L C 1.501 178.169 176.870 -0.336 0.000 1.152 106 L CA 0.491 55.184 54.840 -0.246 0.000 0.974 106 L CB -2.322 39.586 42.059 -0.252 0.000 2.012 106 L HN 0.696 nan 8.230 nan 0.000 0.922 107 G N -0.885 107.733 108.800 -0.304 0.000 2.162 107 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 107 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 107 G C 0.511 175.133 174.900 -0.464 0.000 0.976 107 G CA 0.755 45.661 45.100 -0.323 0.000 0.655 107 G HN 1.057 nan 8.290 nan 0.000 0.533 108 V N -2.455 117.099 119.914 -0.601 0.000 3.502 108 V HA 0.675 4.795 4.120 -0.000 0.000 0.288 108 V C 0.800 176.543 176.094 -0.584 0.000 1.461 108 V CA 1.147 62.938 62.300 -0.849 0.000 1.029 108 V CB 0.247 31.128 31.823 -1.571 0.000 0.843 108 V HN 1.426 nan 8.190 nan 0.000 0.438 109 S N 0.778 116.270 115.700 -0.346 0.000 2.704 109 S HA 0.698 5.168 4.470 -0.000 0.000 0.296 109 S C -0.816 173.731 174.600 -0.089 0.000 1.138 109 S CA -0.150 57.976 58.200 -0.122 0.000 0.875 109 S CB 2.162 65.324 63.200 -0.064 0.000 1.151 109 S HN 0.496 nan 8.310 nan 0.000 0.500 110 D N 0.019 120.405 120.400 -0.024 0.000 2.478 110 D HA 0.322 4.962 4.640 -0.000 0.000 0.269 110 D C 1.159 177.477 176.300 0.029 0.000 1.232 110 D CA -0.392 53.606 54.000 -0.003 0.000 1.059 110 D CB -0.824 39.986 40.800 0.017 0.000 1.104 110 D HN 0.419 nan 8.370 nan 0.000 0.566 111 T N -0.636 113.955 114.554 0.061 0.000 2.737 111 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 111 T C 1.358 176.192 174.700 0.224 0.000 1.040 111 T CA 1.241 63.414 62.100 0.123 0.000 1.142 111 T CB -0.142 68.773 68.868 0.078 0.000 0.861 111 T HN 0.324 nan 8.240 nan 0.000 0.456 112 K N 0.468 120.967 120.400 0.166 0.000 2.525 112 K HA 0.175 4.495 4.320 -0.000 0.000 0.192 112 K C 1.569 178.330 176.600 0.268 0.000 1.029 112 K CA 0.568 56.983 56.287 0.213 0.000 1.029 112 K CB -0.341 32.225 32.500 0.111 0.000 0.814 112 K HN 0.514 nan 8.250 nan 0.000 0.503 113 G N 0.871 109.733 108.800 0.105 0.000 2.137 113 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.237 113 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.237 113 G C 0.139 175.012 174.900 -0.045 0.000 1.002 113 G CA 0.318 45.288 45.100 -0.218 0.000 0.702 113 G HN 0.548 nan 8.290 nan 0.000 0.515 114 A N -0.837 121.999 122.820 0.027 0.000 2.320 114 A HA 1.098 5.418 4.320 -0.000 0.000 0.334 114 A C 0.676 178.326 177.584 0.110 0.000 1.147 114 A CA 0.334 52.401 52.037 0.050 0.000 0.820 114 A CB 1.903 20.918 19.000 0.025 0.000 1.218 114 A HN 2.090 nan 8.150 nan 0.000 0.482 115 G N -0.788 108.099 108.800 0.145 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 -1.626 173.402 174.900 0.214 0.000 1.330 115 G CA -0.699 44.549 45.100 0.247 0.000 0.813 115 G HN 0.964 nan 8.290 nan 0.000 0.487 116 H N -0.070 119.113 119.070 0.189 0.000 2.690 116 H HA 0.613 5.169 4.556 -0.000 0.000 0.280 116 H C -0.729 174.726 175.328 0.211 0.000 1.138 116 H CA -0.774 55.322 56.048 0.081 0.000 1.241 116 H CB 0.190 29.987 29.762 0.058 0.000 1.394 116 H HN 0.606 nan 8.280 nan 0.000 0.489 117 F N 1.667 121.683 119.950 0.110 0.000 2.829 117 F HA 0.428 4.955 4.527 -0.000 0.000 0.319 117 F C -2.570 173.228 175.800 -0.004 0.000 1.153 117 F CA -1.113 56.890 58.000 0.005 0.000 0.912 117 F CB 0.442 39.450 39.000 0.014 0.000 1.292 117 F HN 0.013 nan 8.300 nan 0.000 0.447 118 V N 1.426 121.380 119.914 0.066 0.000 2.588 118 V HA 0.969 5.089 4.120 -0.000 0.000 0.304 118 V C -0.031 176.157 176.094 0.156 0.000 1.042 118 V CA 0.067 62.365 62.300 -0.003 0.000 0.877 118 V CB 1.286 33.082 31.823 -0.045 0.000 0.996 118 V HN 1.390 nan 8.190 nan 0.000 0.425 119 G N 2.596 111.518 108.800 0.204 0.000 2.649 119 G HA2 0.632 4.592 3.960 -0.000 0.000 0.290 119 G HA3 0.632 4.592 3.960 -0.000 0.000 0.290 119 G C -1.982 173.033 174.900 0.192 0.000 1.426 119 G CA -0.516 44.700 45.100 0.193 0.000 0.794 119 G HN 0.519 nan 8.290 nan 0.000 0.483 120 V N 1.229 121.286 119.914 0.238 0.000 2.378 120 V HA 0.439 4.559 4.120 -0.000 0.000 0.288 120 V C -0.061 175.999 176.094 -0.056 0.000 1.016 120 V CA -0.722 61.657 62.300 0.132 0.000 0.840 120 V CB 0.924 32.936 31.823 0.315 0.000 0.994 120 V HN 0.928 nan 8.190 nan 0.000 0.431 121 E N 3.953 124.011 120.200 -0.237 0.000 2.248 121 E HA 0.656 5.006 4.350 -0.000 0.000 0.272 121 E C -1.522 174.650 176.600 -0.714 0.000 1.008 121 E CA -0.711 55.520 56.400 -0.282 0.000 0.856 121 E CB 1.651 31.288 29.700 -0.105 0.000 1.120 121 E HN 0.430 nan 8.360 nan 0.000 0.397 122 F N 1.338 121.231 119.950 -0.097 0.000 2.564 122 F HA 0.220 4.747 4.527 -0.000 0.000 0.361 122 F C -0.272 175.542 175.800 0.024 0.000 1.161 122 F CA -0.917 56.997 58.000 -0.144 0.000 1.198 122 F CB 1.048 39.883 39.000 -0.274 0.000 1.424 122 F HN 0.422 nan 8.300 nan 0.000 0.517 123 D N 1.438 121.817 120.400 -0.034 0.000 2.317 123 D HA 0.125 4.765 4.640 -0.000 0.000 0.252 123 D C 1.015 177.356 176.300 0.067 0.000 1.174 123 D CA 0.286 54.231 54.000 -0.090 0.000 0.866 123 D CB 1.537 42.033 40.800 -0.508 0.000 1.127 123 D HN 0.530 nan 8.370 nan 0.000 0.467 124 T N 0.871 115.545 114.554 0.199 0.000 3.085 124 T HA 0.143 4.493 4.350 -0.000 0.000 0.264 124 T C 0.019 174.872 174.700 0.256 0.000 1.019 124 T CA -0.364 61.870 62.100 0.225 0.000 0.910 124 T CB -0.179 68.826 68.868 0.229 0.000 1.059 124 T HN 0.335 nan 8.240 nan 0.000 0.542 125 Y N 0.916 121.305 120.300 0.147 0.000 2.470 125 Y HA 0.589 5.139 4.550 -0.000 0.000 0.341 125 Y C -0.704 175.311 175.900 0.191 0.000 1.021 125 Y CA -1.246 56.943 58.100 0.148 0.000 1.025 125 Y CB 2.346 40.882 38.460 0.126 0.000 1.266 125 Y HN 0.019 nan 8.280 nan 0.000 0.448 126 S N 4.729 120.131 115.700 -0.497 0.000 2.411 126 S HA 0.291 4.761 4.470 -0.000 0.000 0.304 126 S C -1.020 173.533 174.600 -0.079 0.000 1.098 126 S CA -0.475 57.617 58.200 -0.180 0.000 1.068 126 S CB -0.936 62.146 63.200 -0.197 0.000 1.032 126 S HN 0.676 nan 8.310 nan 0.000 0.511 127 N N 2.753 121.591 118.700 0.231 0.000 2.437 127 N HA 0.138 4.878 4.740 -0.000 0.000 0.243 127 N C 1.142 176.702 175.510 0.084 0.000 1.041 127 N CA -0.243 52.956 53.050 0.249 0.000 0.940 127 N CB 1.314 40.025 38.487 0.372 0.000 1.133 127 N HN 0.603 nan 8.380 nan 0.000 0.506 128 S N 1.520 117.229 115.700 0.016 0.000 2.423 128 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 128 S C 1.474 176.026 174.600 -0.080 0.000 1.014 128 S CA 0.655 58.842 58.200 -0.022 0.000 0.965 128 S CB -0.171 63.016 63.200 -0.022 0.000 0.785 128 S HN 0.699 nan 8.310 nan 0.000 0.495 129 E N 0.518 120.589 120.200 -0.215 0.000 2.409 129 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 129 E C 0.045 176.412 176.600 -0.389 0.000 1.024 129 E CA 0.767 56.949 56.400 -0.363 0.000 0.861 129 E CB -0.431 28.930 29.700 -0.564 0.000 0.788 129 E HN 0.764 nan 8.360 nan 0.000 0.521 130 Y N 0.810 121.145 120.300 0.057 0.000 2.706 130 Y HA 0.301 4.851 4.550 -0.000 0.000 0.255 130 Y C -0.042 175.883 175.900 0.043 0.000 1.163 130 Y CA -1.299 56.835 58.100 0.056 0.000 1.174 130 Y CB -0.130 38.377 38.460 0.078 0.000 1.200 130 Y HN -0.114 nan 8.280 nan 0.000 0.544 131 N N 0.933 119.701 118.700 0.112 0.000 2.721 131 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 131 N C -1.027 174.505 175.510 0.037 0.000 1.072 131 N CA 1.074 54.159 53.050 0.058 0.000 0.710 131 N CB -0.828 37.690 38.487 0.051 0.000 0.993 131 N HN 0.404 nan 8.380 nan 0.000 0.547 132 D N 0.666 121.099 120.400 0.056 0.000 2.399 132 D HA 0.232 4.871 4.640 -0.000 0.000 0.241 132 D C -1.595 174.626 176.300 -0.132 0.000 1.133 132 D CA -0.695 53.289 54.000 -0.026 0.000 0.890 132 D CB 0.536 41.405 40.800 0.115 0.000 1.201 132 D HN 0.118 nan 8.370 nan 0.000 0.432 133 P HA 0.079 nan 4.420 nan 0.000 0.272 133 P C -1.823 175.414 177.300 -0.106 0.000 1.254 133 P CA -0.753 62.225 63.100 -0.203 0.000 0.795 133 P CB 0.129 31.663 31.700 -0.276 0.000 1.022 134 P HA -0.020 nan 4.420 nan 0.000 0.241 134 P C 0.117 177.419 177.300 0.004 0.000 1.191 134 P CA 0.993 64.076 63.100 -0.029 0.000 0.771 134 P CB 0.066 31.752 31.700 -0.023 0.000 0.929 135 T N -3.526 111.062 114.554 0.056 0.000 2.910 135 T HA 0.379 4.729 4.350 -0.000 0.000 0.287 135 T C -0.208 174.654 174.700 0.271 0.000 1.050 135 T CA -0.790 61.377 62.100 0.111 0.000 1.011 135 T CB 0.916 69.842 68.868 0.096 0.000 1.195 135 T HN -0.292 nan 8.240 nan 0.000 0.540 136 D N 1.900 122.434 120.400 0.223 0.000 2.419 136 D HA 0.266 4.905 4.640 -0.000 0.000 0.236 136 D C 0.386 176.969 176.300 0.472 0.000 1.165 136 D CA 0.873 55.046 54.000 0.288 0.000 0.882 136 D CB 0.135 41.008 40.800 0.122 0.000 1.201 136 D HN 0.844 nan 8.370 nan 0.000 0.443 137 H N -2.853 116.473 119.070 0.427 0.000 2.967 137 H HA 0.475 5.031 4.556 -0.000 0.000 0.318 137 H C -1.615 173.861 175.328 0.247 0.000 1.375 137 H CA -0.934 55.336 56.048 0.370 0.000 1.132 137 H CB -0.042 29.836 29.762 0.195 0.000 1.848 137 H HN 0.094 nan 8.280 nan 0.000 0.524 138 V N 0.434 120.428 119.914 0.134 0.000 2.513 138 V HA 0.718 4.838 4.120 -0.000 0.000 0.299 138 V C 0.528 176.604 176.094 -0.030 0.000 1.035 138 V CA 0.111 62.280 62.300 -0.218 0.000 0.889 138 V CB 1.419 33.039 31.823 -0.339 0.000 0.988 138 V HN 1.059 nan 8.190 nan 0.000 0.440 139 G N 3.713 112.455 108.800 -0.096 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 -1.444 173.455 174.900 -0.001 0.000 1.398 139 G CA -0.632 44.486 45.100 0.030 0.000 0.920 139 G HN 0.396 nan 8.290 nan 0.000 0.492 140 I N 1.804 122.397 120.570 0.038 0.000 2.315 140 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 140 I C -0.856 175.292 176.117 0.052 0.000 1.006 140 I CA -0.738 60.595 61.300 0.056 0.000 1.265 140 I CB 1.278 39.315 38.000 0.062 0.000 1.387 140 I HN 0.283 nan 8.210 nan 0.000 0.475 141 D N 5.722 126.162 120.400 0.067 0.000 2.256 141 D HA 0.503 5.143 4.640 -0.000 0.000 0.246 141 D C -0.512 175.726 176.300 -0.104 0.000 1.042 141 D CA -0.211 53.809 54.000 0.033 0.000 0.841 141 D CB 2.779 43.698 40.800 0.198 0.000 1.223 141 D HN 0.088 nan 8.370 nan 0.000 0.470 142 V N 3.588 123.375 119.914 -0.211 0.000 2.398 142 V HA 0.234 4.353 4.120 -0.000 0.000 0.282 142 V C 0.168 176.005 176.094 -0.428 0.000 1.014 142 V CA -0.888 61.239 62.300 -0.289 0.000 0.838 142 V CB 0.823 32.563 31.823 -0.138 0.000 1.018 142 V HN 0.572 nan 8.190 nan 0.000 0.432 143 N N 1.479 119.693 118.700 -0.810 0.000 2.732 143 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 143 N C 0.124 175.344 175.510 -0.483 0.000 1.097 143 N CA 1.711 54.341 53.050 -0.701 0.000 0.812 143 N CB -0.595 37.714 38.487 -0.297 0.000 1.148 143 N HN 0.837 nan 8.380 nan 0.000 0.572 144 S N -1.188 114.236 115.700 -0.461 0.000 2.537 144 S HA 0.449 4.919 4.470 -0.000 0.000 0.271 144 S C 0.633 175.271 174.600 0.064 0.000 1.148 144 S CA -0.188 57.962 58.200 -0.084 0.000 0.868 144 S CB 1.582 64.744 63.200 -0.063 0.000 1.115 144 S HN 0.244 nan 8.310 nan 0.000 0.461 145 V N 0.172 120.116 119.914 0.051 0.000 3.573 145 V HA 0.346 4.466 4.120 -0.000 0.000 0.270 145 V C 0.565 176.671 176.094 0.019 0.000 1.221 145 V CA 0.824 63.120 62.300 -0.007 0.000 1.163 145 V CB -0.484 31.172 31.823 -0.279 0.000 0.847 145 V HN 0.759 nan 8.190 nan 0.000 0.468 146 D N 2.027 122.452 120.400 0.042 0.000 2.494 146 D HA 0.190 4.830 4.640 -0.000 0.000 0.217 146 D C 0.221 176.555 176.300 0.057 0.000 1.153 146 D CA 0.255 54.310 54.000 0.093 0.000 0.954 146 D CB 0.466 41.326 40.800 0.100 0.000 1.034 146 D HN 0.402 nan 8.370 nan 0.000 0.518 147 S N 1.741 117.484 115.700 0.072 0.000 2.573 147 S HA -0.038 4.432 4.470 -0.000 0.000 0.297 147 S C 1.820 176.439 174.600 0.032 0.000 1.280 147 S CA -0.592 57.642 58.200 0.056 0.000 1.061 147 S CB 1.415 64.665 63.200 0.084 0.000 0.812 147 S HN 0.361 nan 8.310 nan 0.000 0.500 148 V N 2.840 122.766 119.914 0.021 0.000 2.667 148 V HA 0.049 4.168 4.120 -0.000 0.000 0.252 148 V C 0.940 177.046 176.094 0.020 0.000 1.065 148 V CA 1.434 63.741 62.300 0.012 0.000 1.083 148 V CB -0.573 31.253 31.823 0.006 0.000 0.692 148 V HN 0.784 nan 8.190 nan 0.000 0.468 149 K N -0.118 120.300 120.400 0.030 0.000 2.572 149 K HA 0.438 4.757 4.320 -0.000 0.000 0.263 149 K C -1.014 175.614 176.600 0.046 0.000 0.932 149 K CA -0.183 56.123 56.287 0.032 0.000 0.838 149 K CB 2.183 34.702 32.500 0.032 0.000 1.366 149 K HN 0.207 nan 8.250 nan 0.000 0.425 150 T N -1.161 113.420 114.554 0.045 0.000 2.883 150 T HA 0.682 5.032 4.350 -0.000 0.000 0.296 150 T C -1.374 173.373 174.700 0.079 0.000 1.117 150 T CA -0.798 61.348 62.100 0.077 0.000 1.006 150 T CB 1.783 70.679 68.868 0.046 0.000 1.191 150 T HN 0.319 nan 8.240 nan 0.000 0.508 151 V N 1.688 121.677 119.914 0.125 0.000 2.760 151 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 151 V C -2.903 173.319 176.094 0.214 0.000 1.077 151 V CA -2.452 59.927 62.300 0.131 0.000 0.910 151 V CB 2.167 34.056 31.823 0.109 0.000 1.008 151 V HN 0.878 nan 8.190 nan 0.000 0.424 152 P HA 0.189 nan 4.420 nan 0.000 0.265 152 P C -1.536 175.977 177.300 0.355 0.000 1.193 152 P CA 0.525 63.768 63.100 0.239 0.000 0.765 152 P CB 0.244 32.035 31.700 0.152 0.000 0.823 153 W N 3.385 124.775 121.300 0.149 0.000 3.042 153 W HA 0.540 5.200 4.660 -0.000 0.000 0.342 153 W C -1.775 174.826 176.519 0.138 0.000 1.240 153 W CA -0.556 56.879 57.345 0.149 0.000 1.166 153 W CB 1.431 31.001 29.460 0.184 0.000 1.469 153 W HN 0.156 nan 8.180 nan 0.000 0.579 154 N N 1.559 119.781 118.700 -0.797 0.000 2.430 154 N HA 0.362 5.102 4.740 -0.000 0.000 0.290 154 N C -1.852 172.904 175.510 -1.257 0.000 1.063 154 N CA -0.303 52.310 53.050 -0.727 0.000 0.883 154 N CB 2.150 40.430 38.487 -0.345 0.000 1.465 154 N HN 0.296 nan 8.380 nan 0.000 0.493 155 S N 2.923 118.074 115.700 -0.915 0.000 2.399 155 S HA 0.360 4.829 4.470 -0.000 0.000 0.301 155 S C -0.649 173.780 174.600 -0.285 0.000 1.093 155 S CA -0.545 57.236 58.200 -0.698 0.000 1.077 155 S CB -0.142 62.878 63.200 -0.300 0.000 0.980 155 S HN 0.341 nan 8.310 nan 0.000 0.494 156 V N 5.462 125.252 119.914 -0.207 0.000 2.385 156 V HA 0.289 4.409 4.120 -0.000 0.000 0.269 156 V C 0.781 176.858 176.094 -0.029 0.000 1.043 156 V CA -0.612 61.630 62.300 -0.097 0.000 0.906 156 V CB 1.208 32.984 31.823 -0.079 0.000 0.995 156 V HN 0.898 nan 8.190 nan 0.000 0.467 157 S N 4.475 120.164 115.700 -0.018 0.000 2.544 157 S HA 0.352 4.822 4.470 -0.000 0.000 0.290 157 S C 1.409 176.013 174.600 0.008 0.000 1.276 157 S CA 0.797 59.000 58.200 0.004 0.000 1.075 157 S CB -0.168 63.033 63.200 0.001 0.000 0.849 157 S HN 1.831 nan 8.310 nan 0.000 0.494 158 G N 2.966 111.778 108.800 0.020 0.000 2.179 158 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.260 158 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.260 158 G C 0.242 175.151 174.900 0.015 0.000 0.977 158 G CA 0.145 45.256 45.100 0.018 0.000 0.641 158 G HN 1.464 nan 8.290 nan 0.000 0.533 159 A N 0.012 122.841 122.820 0.014 0.000 2.363 159 A HA 0.706 5.026 4.320 -0.000 0.000 0.270 159 A C 0.468 178.042 177.584 -0.016 0.000 1.121 159 A CA 0.076 52.112 52.037 -0.001 0.000 0.800 159 A CB 1.198 20.194 19.000 -0.007 0.000 1.052 159 A HN 1.094 nan 8.150 nan 0.000 0.493 160 V N 3.683 123.573 119.914 -0.040 0.000 2.432 160 V HA 0.273 4.393 4.120 -0.000 0.000 0.271 160 V C 0.056 176.049 176.094 -0.167 0.000 1.046 160 V CA -0.182 62.066 62.300 -0.087 0.000 0.945 160 V CB 0.965 32.757 31.823 -0.052 0.000 0.992 160 V HN 0.588 nan 8.190 nan 0.000 0.471 161 V N 5.923 125.608 119.914 -0.381 0.000 2.483 161 V HA 0.456 4.575 4.120 -0.000 0.000 0.295 161 V C 0.045 175.831 176.094 -0.513 0.000 1.035 161 V CA -0.967 61.035 62.300 -0.496 0.000 0.896 161 V CB 1.744 33.037 31.823 -0.882 0.000 0.986 161 V HN 0.799 nan 8.190 nan 0.000 0.447 162 K N 3.239 123.459 120.400 -0.300 0.000 2.206 162 K HA 0.784 5.103 4.320 -0.000 0.000 0.264 162 K C -1.329 175.105 176.600 -0.277 0.000 0.967 162 K CA -0.591 55.548 56.287 -0.246 0.000 0.844 162 K CB 2.255 34.673 32.500 -0.136 0.000 1.099 162 K HN 0.453 nan 8.250 nan 0.000 0.441 163 V N 1.800 121.460 119.914 -0.422 0.000 2.735 163 V HA 0.438 4.557 4.120 -0.000 0.000 0.310 163 V C -0.522 175.291 176.094 -0.468 0.000 1.061 163 V CA -0.769 61.242 62.300 -0.482 0.000 0.913 163 V CB 2.213 33.548 31.823 -0.814 0.000 1.005 163 V HN 0.783 nan 8.190 nan 0.000 0.428 164 T N 3.168 117.579 114.554 -0.239 0.000 2.879 164 T HA 0.664 5.014 4.350 -0.000 0.000 0.290 164 T C -0.815 173.861 174.700 -0.040 0.000 0.993 164 T CA -0.428 61.591 62.100 -0.135 0.000 0.975 164 T CB 1.730 70.554 68.868 -0.073 0.000 0.981 164 T HN 0.397 nan 8.240 nan 0.000 0.439 165 V N 4.546 124.479 119.914 0.031 0.000 2.588 165 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 165 V C -0.557 175.619 176.094 0.137 0.000 1.042 165 V CA -0.830 61.560 62.300 0.150 0.000 0.877 165 V CB 1.799 33.820 31.823 0.331 0.000 0.996 165 V HN 0.806 nan 8.190 nan 0.000 0.425 166 I N 4.507 125.114 120.570 0.062 0.000 2.436 166 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 166 I C -1.461 174.577 176.117 -0.132 0.000 1.010 166 I CA -0.752 60.522 61.300 -0.045 0.000 1.098 166 I CB 1.899 39.862 38.000 -0.062 0.000 1.266 166 I HN 0.628 nan 8.210 nan 0.000 0.434 167 Y N 5.518 125.499 120.300 -0.532 0.000 2.356 167 Y HA 0.350 4.900 4.550 -0.000 0.000 0.334 167 Y C -0.570 175.111 175.900 -0.365 0.000 0.958 167 Y CA -0.991 56.743 58.100 -0.610 0.000 1.196 167 Y CB 1.128 38.763 38.460 -1.375 0.000 1.137 167 Y HN 0.524 nan 8.280 nan 0.000 0.485 168 D N 3.175 123.133 120.400 -0.737 0.000 2.359 168 D HA 0.147 4.787 4.640 -0.000 0.000 0.230 168 D C 0.940 176.837 176.300 -0.671 0.000 1.118 168 D CA 0.216 53.910 54.000 -0.511 0.000 0.844 168 D CB 1.259 41.869 40.800 -0.318 0.000 1.059 168 D HN 0.574 nan 8.370 nan 0.000 0.493 169 S N 2.316 117.778 115.700 -0.397 0.000 2.370 169 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 169 S C 2.022 176.533 174.600 -0.149 0.000 1.033 169 S CA 1.240 59.322 58.200 -0.197 0.000 1.011 169 S CB -0.506 62.717 63.200 0.037 0.000 0.852 169 S HN 0.401 nan 8.310 nan 0.000 0.457 170 S N 2.107 117.729 115.700 -0.130 0.000 2.359 170 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 170 S C 2.134 176.672 174.600 -0.104 0.000 1.038 170 S CA 2.446 60.592 58.200 -0.090 0.000 1.051 170 S CB -1.260 61.893 63.200 -0.078 0.000 0.944 170 S HN 0.919 nan 8.310 nan 0.000 0.433 171 T N -1.928 112.536 114.554 -0.150 0.000 3.081 171 T HA 0.297 4.647 4.350 -0.000 0.000 0.250 171 T C 0.588 175.197 174.700 -0.151 0.000 1.100 171 T CA 0.445 62.467 62.100 -0.130 0.000 1.038 171 T CB -0.409 68.385 68.868 -0.122 0.000 0.962 171 T HN 0.567 nan 8.240 nan 0.000 0.516 172 K N 0.863 121.107 120.400 -0.260 0.000 3.160 172 K HA -0.122 4.198 4.320 -0.000 0.000 0.280 172 K C -0.649 175.838 176.600 -0.188 0.000 1.154 172 K CA 0.706 56.857 56.287 -0.226 0.000 0.822 172 K CB -2.395 30.113 32.500 0.013 0.000 1.239 172 K HN 0.437 nan 8.250 nan 0.000 0.489 173 T N 1.307 115.663 114.554 -0.330 0.000 2.767 173 T HA 0.403 4.753 4.350 -0.000 0.000 0.288 173 T C -0.398 174.223 174.700 -0.133 0.000 0.963 173 T CA -0.622 61.385 62.100 -0.156 0.000 1.019 173 T CB 1.031 69.821 68.868 -0.129 0.000 0.923 173 T HN 0.182 nan 8.240 nan 0.000 0.468 174 L N 4.930 126.216 121.223 0.105 0.000 2.276 174 L HA 0.572 4.912 4.340 -0.000 0.000 0.286 174 L C -0.132 176.810 176.870 0.120 0.000 1.024 174 L CA -0.185 54.787 54.840 0.220 0.000 0.826 174 L CB 0.709 42.966 42.059 0.330 0.000 1.211 174 L HN 0.644 nan 8.230 nan 0.000 0.422 175 S N 4.003 119.752 115.700 0.081 0.000 2.482 175 S HA 0.869 5.338 4.470 -0.000 0.000 0.303 175 S C -0.665 173.989 174.600 0.089 0.000 1.091 175 S CA -0.817 57.421 58.200 0.063 0.000 1.057 175 S CB 1.793 65.004 63.200 0.018 0.000 1.031 175 S HN 0.356 nan 8.310 nan 0.000 0.485 176 V N 1.489 121.455 119.914 0.086 0.000 2.540 176 V HA 0.827 4.947 4.120 -0.000 0.000 0.302 176 V C -0.072 176.056 176.094 0.056 0.000 1.035 176 V CA -0.757 61.598 62.300 0.093 0.000 0.873 176 V CB 1.426 33.319 31.823 0.117 0.000 0.992 176 V HN 1.174 nan 8.190 nan 0.000 0.428 177 A N 4.598 127.439 122.820 0.035 0.000 2.311 177 A HA 0.815 5.135 4.320 -0.000 0.000 0.306 177 A C -0.821 176.770 177.584 0.011 0.000 1.189 177 A CA -0.491 51.558 52.037 0.021 0.000 0.791 177 A CB 1.242 20.244 19.000 0.003 0.000 1.172 177 A HN 0.661 nan 8.150 nan 0.000 0.481 178 V N 2.610 122.548 119.914 0.040 0.000 2.398 178 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 178 V C 0.138 176.272 176.094 0.066 0.000 1.026 178 V CA -0.261 62.067 62.300 0.046 0.000 0.868 178 V CB 1.663 33.526 31.823 0.067 0.000 0.982 178 V HN 0.859 nan 8.190 nan 0.000 0.443 179 T N 4.920 119.488 114.554 0.023 0.000 2.770 179 T HA 0.371 4.721 4.350 -0.000 0.000 0.297 179 T C 0.039 174.774 174.700 0.059 0.000 0.997 179 T CA -0.447 61.674 62.100 0.035 0.000 0.949 179 T CB 0.420 69.281 68.868 -0.011 0.000 0.941 179 T HN 0.678 nan 8.240 nan 0.000 0.457 180 N N 1.642 120.414 118.700 0.119 0.000 2.381 180 N HA 0.176 4.916 4.740 -0.000 0.000 0.254 180 N C 1.089 176.626 175.510 0.045 0.000 1.264 180 N CA -0.583 52.541 53.050 0.123 0.000 0.942 180 N CB 0.522 39.099 38.487 0.151 0.000 1.190 180 N HN 0.496 nan 8.380 nan 0.000 0.495 181 D N -0.182 120.233 120.400 0.024 0.000 2.149 181 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 181 D C 0.750 177.054 176.300 0.007 0.000 0.990 181 D CA 1.153 55.154 54.000 0.003 0.000 0.839 181 D CB -0.205 40.591 40.800 -0.006 0.000 0.948 181 D HN 0.736 nan 8.370 nan 0.000 0.460 182 N N -1.619 117.088 118.700 0.013 0.000 2.501 182 N HA 0.049 4.789 4.740 -0.000 0.000 0.195 182 N C 1.308 176.829 175.510 0.018 0.000 1.213 182 N CA 0.597 53.655 53.050 0.012 0.000 0.864 182 N CB 0.388 38.881 38.487 0.011 0.000 0.999 182 N HN 0.180 nan 8.380 nan 0.000 0.454 183 G N 0.249 109.062 108.800 0.021 0.000 2.284 183 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.247 183 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.247 183 G C -0.357 174.562 174.900 0.033 0.000 1.012 183 G CA 0.320 45.432 45.100 0.021 0.000 0.618 183 G HN 0.499 nan 8.290 nan 0.000 0.521 184 D N 1.168 121.595 120.400 0.045 0.000 2.414 184 D HA 0.508 5.148 4.640 -0.000 0.000 0.242 184 D C 1.081 177.431 176.300 0.083 0.000 1.129 184 D CA 0.517 54.553 54.000 0.061 0.000 0.885 184 D CB 0.783 41.624 40.800 0.069 0.000 1.198 184 D HN 0.820 nan 8.370 nan 0.000 0.437 185 I N -1.793 118.824 120.570 0.079 0.000 2.562 185 I HA 0.595 4.765 4.170 -0.000 0.000 0.301 185 I C -0.496 175.688 176.117 0.111 0.000 1.003 185 I CA -0.605 60.748 61.300 0.088 0.000 1.127 185 I CB 2.197 40.230 38.000 0.054 0.000 1.304 185 I HN -0.005 nan 8.210 nan 0.000 0.446 186 T N 3.228 117.861 114.554 0.131 0.000 2.824 186 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 186 T C -0.151 174.601 174.700 0.087 0.000 0.993 186 T CA -0.535 61.648 62.100 0.139 0.000 0.967 186 T CB 1.624 70.625 68.868 0.222 0.000 0.960 186 T HN 0.901 nan 8.240 nan 0.000 0.441 187 T N 0.697 115.295 114.554 0.073 0.000 2.924 187 T HA 0.856 5.206 4.350 -0.000 0.000 0.291 187 T C -0.687 174.043 174.700 0.050 0.000 1.045 187 T CA -0.903 61.229 62.100 0.053 0.000 1.015 187 T CB 1.585 70.479 68.868 0.042 0.000 1.103 187 T HN 0.651 nan 8.240 nan 0.000 0.496 188 I N 0.669 121.265 120.570 0.044 0.000 2.743 188 I HA 0.668 4.837 4.170 -0.000 0.000 0.292 188 I C -1.684 174.461 176.117 0.048 0.000 1.343 188 I CA -0.798 60.527 61.300 0.043 0.000 1.038 188 I CB 1.621 39.642 38.000 0.034 0.000 1.311 188 I HN 1.182 nan 8.210 nan 0.000 0.426 189 A N 5.365 128.212 122.820 0.044 0.000 2.498 189 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 189 A C -1.458 176.154 177.584 0.046 0.000 1.075 189 A CA -0.448 51.616 52.037 0.046 0.000 0.714 189 A CB 2.089 21.105 19.000 0.028 0.000 1.299 189 A HN 0.609 nan 8.150 nan 0.000 0.407 190 Q N 0.526 120.361 119.800 0.058 0.000 2.352 190 Q HA 0.506 4.845 4.340 -0.000 0.000 0.270 190 Q C -2.052 173.989 176.000 0.068 0.000 1.006 190 Q CA -0.392 55.444 55.803 0.056 0.000 0.880 190 Q CB 2.034 30.810 28.738 0.063 0.000 1.392 190 Q HN 0.746 nan 8.270 nan 0.000 0.401 191 V N 3.848 123.791 119.914 0.047 0.000 2.455 191 V HA 0.551 4.671 4.120 -0.000 0.000 0.273 191 V C -0.540 175.601 176.094 0.079 0.000 1.045 191 V CA -0.187 62.144 62.300 0.051 0.000 0.976 191 V CB 1.106 32.940 31.823 0.018 0.000 0.993 191 V HN 0.611 nan 8.190 nan 0.000 0.475 192 V N 4.182 124.183 119.914 0.145 0.000 2.524 192 V HA 0.316 4.436 4.120 -0.000 0.000 0.297 192 V C -0.370 175.830 176.094 0.178 0.000 1.035 192 V CA -0.778 61.602 62.300 0.134 0.000 0.867 192 V CB 1.996 33.897 31.823 0.131 0.000 1.004 192 V HN 0.804 nan 8.190 nan 0.000 0.426 193 D N 4.383 124.835 120.400 0.087 0.000 2.435 193 D HA 0.240 4.880 4.640 -0.000 0.000 0.230 193 D C 1.214 177.528 176.300 0.023 0.000 1.215 193 D CA 0.009 54.049 54.000 0.067 0.000 0.947 193 D CB 1.039 41.835 40.800 -0.007 0.000 1.048 193 D HN 0.504 nan 8.370 nan 0.000 0.512 194 L N 3.024 124.283 121.223 0.059 0.000 2.127 194 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 194 L C 2.437 179.277 176.870 -0.050 0.000 1.089 194 L CA 0.999 55.838 54.840 -0.003 0.000 0.757 194 L CB -0.284 41.757 42.059 -0.031 0.000 0.899 194 L HN 0.347 nan 8.230 nan 0.000 0.434 195 K N 0.501 120.764 120.400 -0.229 0.000 2.211 195 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 195 K C 1.991 178.252 176.600 -0.565 0.000 1.050 195 K CA 1.218 57.021 56.287 -0.807 0.000 0.945 195 K CB 0.054 32.045 32.500 -0.849 0.000 0.732 195 K HN 0.288 nan 8.250 nan 0.000 0.451 196 A N 0.532 123.195 122.820 -0.262 0.000 2.030 196 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 196 A C 1.589 179.143 177.584 -0.050 0.000 1.164 196 A CA 0.583 52.528 52.037 -0.155 0.000 0.697 196 A CB 0.102 19.036 19.000 -0.110 0.000 0.827 196 A HN 0.092 nan 8.150 nan 0.000 0.457 197 K N -0.848 119.543 120.400 -0.015 0.000 2.308 197 K HA 0.380 4.700 4.320 -0.000 0.000 0.197 197 K C 0.089 176.788 176.600 0.165 0.000 1.049 197 K CA 0.354 56.671 56.287 0.050 0.000 0.991 197 K CB 0.132 32.637 32.500 0.008 0.000 0.836 197 K HN 0.408 nan 8.250 nan 0.000 0.500 198 L N 2.119 123.433 121.223 0.151 0.000 2.333 198 L HA 0.404 4.744 4.340 -0.000 0.000 0.263 198 L C -2.388 174.712 176.870 0.383 0.000 1.014 198 L CA -2.281 52.662 54.840 0.172 0.000 0.820 198 L CB 2.357 44.450 42.059 0.056 0.000 1.352 198 L HN -0.140 nan 8.230 nan 0.000 0.421 199 P HA 0.138 nan 4.420 nan 0.000 0.277 199 P C -0.168 177.164 177.300 0.053 0.000 1.271 199 P CA -0.336 62.917 63.100 0.256 0.000 0.795 199 P CB 0.899 32.641 31.700 0.070 0.000 1.101 200 E N 0.153 120.039 120.200 -0.525 0.000 2.097 200 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 200 E C 0.351 176.694 176.600 -0.429 0.000 1.000 200 E CA 1.326 57.081 56.400 -1.075 0.000 0.804 200 E CB -0.145 28.920 29.700 -1.059 0.000 0.740 200 E HN 0.392 nan 8.360 nan 0.000 0.454 201 R N 0.824 121.174 120.500 -0.250 0.000 2.255 201 R HA 0.304 4.644 4.340 -0.000 0.000 0.326 201 R C -0.418 175.816 176.300 -0.109 0.000 0.986 201 R CA -0.413 55.606 56.100 -0.135 0.000 0.847 201 R CB 1.639 31.872 30.300 -0.112 0.000 1.111 201 R HN -0.041 nan 8.270 nan 0.000 0.452 202 V N -1.199 118.661 119.914 -0.091 0.000 3.167 202 V HA 0.651 4.770 4.120 -0.000 0.000 0.310 202 V C -0.797 175.203 176.094 -0.156 0.000 1.207 202 V CA -1.159 61.037 62.300 -0.173 0.000 1.059 202 V CB 2.473 34.120 31.823 -0.294 0.000 1.079 202 V HN 0.598 nan 8.190 nan 0.000 0.446 203 K N 0.759 120.995 120.400 -0.273 0.000 2.371 203 K HA 0.698 5.018 4.320 -0.000 0.000 0.251 203 K C -1.923 174.404 176.600 -0.455 0.000 0.934 203 K CA -0.360 55.811 56.287 -0.194 0.000 0.798 203 K CB 2.334 34.739 32.500 -0.158 0.000 1.204 203 K HN 0.601 nan 8.250 nan 0.000 0.427 204 F N 0.223 120.009 119.950 -0.273 0.000 2.458 204 F HA 0.677 5.204 4.527 -0.000 0.000 0.330 204 F C 0.879 176.436 175.800 -0.404 0.000 1.082 204 F CA -0.109 57.656 58.000 -0.391 0.000 0.995 204 F CB 2.208 41.151 39.000 -0.095 0.000 1.170 204 F HN 0.668 nan 8.300 nan 0.000 0.478 205 G N 0.986 109.311 108.800 -0.792 0.000 2.428 205 G HA2 0.560 4.520 3.960 -0.000 0.000 0.304 205 G HA3 0.560 4.520 3.960 -0.000 0.000 0.304 205 G C -2.280 172.030 174.900 -0.982 0.000 1.303 205 G CA -0.789 43.832 45.100 -0.798 0.000 0.825 205 G HN 0.270 nan 8.290 nan 0.000 0.484 206 F N 0.087 119.919 119.950 -0.197 0.000 2.551 206 F HA 0.824 5.351 4.527 -0.000 0.000 0.316 206 F C 0.492 176.345 175.800 0.088 0.000 1.089 206 F CA -0.829 57.141 58.000 -0.049 0.000 0.915 206 F CB 2.716 41.554 39.000 -0.270 0.000 1.186 206 F HN 0.492 nan 8.300 nan 0.000 0.456 207 S N 1.309 117.105 115.700 0.161 0.000 2.549 207 S HA 0.937 5.407 4.470 -0.000 0.000 0.280 207 S C -1.254 173.245 174.600 -0.168 0.000 1.109 207 S CA -0.317 57.837 58.200 -0.078 0.000 0.905 207 S CB 1.426 64.394 63.200 -0.387 0.000 1.081 207 S HN 0.999 nan 8.310 nan 0.000 0.477 208 A N 2.041 124.714 122.820 -0.244 0.000 2.556 208 A HA 0.966 5.286 4.320 -0.000 0.000 0.294 208 A C -0.592 176.763 177.584 -0.382 0.000 1.091 208 A CA -0.381 51.398 52.037 -0.430 0.000 0.704 208 A CB 1.549 20.157 19.000 -0.655 0.000 1.300 208 A HN 1.721 nan 8.150 nan 0.000 0.406 209 S N -0.791 114.661 115.700 -0.413 0.000 2.611 209 S HA 0.900 5.370 4.470 -0.000 0.000 0.268 209 S C -0.272 174.257 174.600 -0.119 0.000 1.156 209 S CA -0.107 57.960 58.200 -0.221 0.000 0.817 209 S CB 1.025 64.121 63.200 -0.174 0.000 1.122 209 S HN 2.348 nan 8.310 nan 0.000 0.466 210 G N 0.094 108.855 108.800 -0.066 0.000 2.788 210 G HA2 0.786 4.746 3.960 -0.000 0.000 0.293 210 G HA3 0.786 4.746 3.960 -0.000 0.000 0.293 210 G C -0.577 174.289 174.900 -0.058 0.000 1.392 210 G CA -0.158 44.924 45.100 -0.030 0.000 0.810 210 G HN 1.583 nan 8.290 nan 0.000 0.508 211 S N -1.391 114.271 115.700 -0.064 0.000 2.855 211 S HA 0.513 4.983 4.470 -0.000 0.000 0.308 211 S C 1.343 175.917 174.600 -0.044 0.000 1.077 211 S CA -0.273 57.892 58.200 -0.059 0.000 0.896 211 S CB 0.888 64.039 63.200 -0.081 0.000 1.339 211 S HN 0.762 nan 8.310 nan 0.000 0.602 212 L N 0.380 121.593 121.223 -0.016 0.000 2.044 212 L HA 0.217 4.556 4.340 -0.000 0.000 0.205 212 L C 2.119 179.054 176.870 0.108 0.000 1.075 212 L CA 1.904 56.759 54.840 0.025 0.000 0.747 212 L CB -0.981 41.096 42.059 0.029 0.000 0.903 212 L HN 0.896 nan 8.230 nan 0.000 0.435 213 G N -1.259 107.597 108.800 0.093 0.000 2.662 213 G HA2 0.086 4.046 3.960 -0.000 0.000 0.212 213 G HA3 0.086 4.046 3.960 -0.000 0.000 0.212 213 G C 0.729 175.741 174.900 0.187 0.000 1.141 213 G CA 0.380 45.583 45.100 0.172 0.000 0.797 213 G HN 0.466 nan 8.290 nan 0.000 0.531 214 G N 0.454 109.279 108.800 0.041 0.000 2.356 214 G HA2 0.613 4.573 3.960 -0.000 0.000 0.312 214 G HA3 0.613 4.573 3.960 -0.000 0.000 0.312 214 G C -0.479 174.421 174.900 0.000 0.000 1.096 214 G CA -0.592 44.511 45.100 0.006 0.000 0.950 214 G HN 0.261 nan 8.290 nan 0.000 0.428 215 R N 1.427 121.944 120.500 0.029 0.000 2.643 215 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 215 R C -0.942 175.343 176.300 -0.025 0.000 1.037 215 R CA -0.874 55.181 56.100 -0.074 0.000 0.894 215 R CB 2.431 32.481 30.300 -0.418 0.000 1.238 215 R HN 0.810 nan 8.270 nan 0.000 0.459 216 Q N 1.214 120.958 119.800 -0.094 0.000 2.776 216 Q HA 0.375 4.715 4.340 -0.000 0.000 0.289 216 Q C -1.341 174.454 176.000 -0.341 0.000 0.912 216 Q CA -0.949 54.743 55.803 -0.186 0.000 0.789 216 Q CB 1.038 29.652 28.738 -0.208 0.000 1.498 216 Q HN 0.487 nan 8.270 nan 0.000 0.408 217 I N 2.034 122.451 120.570 -0.255 0.000 2.471 217 I HA 0.194 4.363 4.170 -0.000 0.000 0.286 217 I C -0.680 175.255 176.117 -0.304 0.000 1.079 217 I CA -0.174 61.011 61.300 -0.191 0.000 1.398 217 I CB 0.230 38.185 38.000 -0.075 0.000 1.403 217 I HN 0.517 nan 8.210 nan 0.000 0.530 218 H N 6.678 125.747 119.070 -0.001 0.000 2.638 218 H HA 0.568 5.123 4.556 -0.000 0.000 0.317 218 H C -0.874 174.445 175.328 -0.015 0.000 1.006 218 H CA -0.475 55.569 56.048 -0.006 0.000 1.222 218 H CB 1.035 30.772 29.762 -0.041 0.000 1.419 218 H HN 0.381 nan 8.280 nan 0.000 0.489 219 L N 4.108 125.401 121.223 0.116 0.000 2.362 219 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 219 L C -0.652 176.254 176.870 0.061 0.000 0.998 219 L CA -0.921 53.962 54.840 0.071 0.000 0.820 219 L CB 1.882 43.988 42.059 0.078 0.000 1.270 219 L HN 0.515 nan 8.230 nan 0.000 0.415 220 I N 2.953 123.500 120.570 -0.038 0.000 2.330 220 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 220 I C 0.842 177.031 176.117 0.120 0.000 1.001 220 I CA -0.097 61.135 61.300 -0.114 0.000 1.193 220 I CB 1.570 39.296 38.000 -0.457 0.000 1.345 220 I HN 0.720 nan 8.210 nan 0.000 0.461 221 R N 3.154 123.770 120.500 0.193 0.000 2.146 221 R HA 0.137 4.477 4.340 -0.000 0.000 0.206 221 R C 0.329 176.828 176.300 0.331 0.000 1.049 221 R CA 0.398 56.647 56.100 0.247 0.000 1.029 221 R CB 0.323 30.710 30.300 0.145 0.000 0.949 221 R HN 0.770 nan 8.270 nan 0.000 0.471 222 S N -1.551 114.366 115.700 0.362 0.000 2.588 222 S HA 0.500 4.970 4.470 -0.000 0.000 0.269 222 S C -2.189 172.782 174.600 0.618 0.000 1.157 222 S CA -1.000 57.429 58.200 0.382 0.000 0.824 222 S CB 1.985 65.320 63.200 0.226 0.000 1.126 222 S HN 0.263 nan 8.310 nan 0.000 0.464 223 W N 2.059 123.620 121.300 0.434 0.000 3.775 223 W HA 0.608 5.268 4.660 0.000 0.000 0.315 223 W C -1.450 175.347 176.519 0.463 0.000 1.169 223 W CA -0.263 57.423 57.345 0.568 0.000 1.266 223 W CB 1.235 31.182 29.460 0.811 0.000 1.269 223 W HN 1.233 nan 8.180 nan 0.000 0.471 224 S N 4.596 120.509 115.700 0.354 0.000 2.532 224 S HA 0.907 5.377 4.470 -0.000 0.000 0.301 224 S C -1.438 173.001 174.600 -0.268 0.000 1.083 224 S CA -0.579 57.575 58.200 -0.077 0.000 1.025 224 S CB 2.724 65.905 63.200 -0.031 0.000 1.056 224 S HN 0.693 nan 8.310 nan 0.000 0.494 225 F N 0.498 119.896 119.950 -0.919 0.000 2.628 225 F HA 0.656 5.183 4.527 -0.000 0.000 0.309 225 F C -1.443 173.852 175.800 -0.842 0.000 1.108 225 F CA -0.038 57.367 58.000 -0.992 0.000 0.971 225 F CB 2.011 39.949 39.000 -1.770 0.000 1.279 225 F HN 0.745 nan 8.300 nan 0.000 0.441 226 T N 3.397 117.289 114.554 -1.104 0.000 3.071 226 T HA 0.552 4.902 4.350 -0.000 0.000 0.311 226 T C -1.413 172.824 174.700 -0.772 0.000 1.042 226 T CA -0.793 60.893 62.100 -0.690 0.000 1.028 226 T CB 1.404 70.052 68.868 -0.368 0.000 1.068 226 T HN 0.707 nan 8.240 nan 0.000 0.451 227 S N 1.840 117.292 115.700 -0.414 0.000 2.521 227 S HA 0.833 5.303 4.470 -0.000 0.000 0.295 227 S C -0.720 173.885 174.600 0.008 0.000 1.098 227 S CA -0.731 57.392 58.200 -0.127 0.000 0.999 227 S CB 1.923 65.184 63.200 0.103 0.000 1.034 227 S HN 0.485 nan 8.310 nan 0.000 0.483 228 T N 3.312 117.895 114.554 0.048 0.000 2.841 228 T HA 0.575 4.924 4.350 -0.000 0.000 0.285 228 T C -1.246 173.510 174.700 0.093 0.000 0.991 228 T CA -0.466 61.665 62.100 0.050 0.000 0.966 228 T CB 1.134 70.009 68.868 0.013 0.000 0.962 228 T HN 0.702 nan 8.240 nan 0.000 0.438 229 L N 4.868 126.149 121.223 0.096 0.000 2.341 229 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 229 L C -0.883 176.035 176.870 0.080 0.000 1.005 229 L CA -0.799 54.109 54.840 0.112 0.000 0.818 229 L CB 0.811 42.948 42.059 0.131 0.000 1.259 229 L HN 0.485 nan 8.230 nan 0.000 0.418 230 I N 4.539 125.156 120.570 0.078 0.000 2.452 230 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 230 I C 1.018 177.172 176.117 0.062 0.000 1.079 230 I CA 0.167 61.502 61.300 0.058 0.000 1.387 230 I CB 0.748 38.778 38.000 0.050 0.000 1.404 230 I HN 0.789 nan 8.210 nan 0.000 0.522 231 T N 0.978 115.561 114.554 0.049 0.000 3.251 231 T HA 0.225 4.575 4.350 -0.000 0.000 0.259 231 T C 0.506 175.229 174.700 0.038 0.000 0.998 231 T CA -0.399 61.729 62.100 0.046 0.000 0.905 231 T CB 0.036 68.927 68.868 0.039 0.000 1.067 231 T HN 0.688 nan 8.240 nan 0.000 0.569 232 T N 0.000 114.576 114.554 0.037 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.118 62.100 0.031 0.000 1.349 232 T CB 0.000 68.882 68.868 0.023 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658