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 1v6j_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.017 19.000 0.027 0.000 0.831 2 E N 0.616 120.838 120.200 0.037 0.000 2.180 2 E HA 0.499 4.849 4.350 -0.000 0.000 0.283 2 E C -0.905 175.724 176.600 0.047 0.000 1.061 2 E CA 0.185 56.610 56.400 0.043 0.000 0.861 2 E CB 0.572 30.304 29.700 0.052 0.000 1.056 2 E HN 0.475 nan 8.360 nan 0.000 0.407 3 T N 3.481 118.057 114.554 0.037 0.000 2.812 3 T HA 0.346 4.696 4.350 -0.000 0.000 0.282 3 T C -0.857 173.868 174.700 0.042 0.000 0.990 3 T CA -0.555 61.562 62.100 0.028 0.000 0.960 3 T CB 1.293 70.161 68.868 -0.001 0.000 0.948 3 T HN 0.156 nan 8.240 nan 0.000 0.438 4 V N 3.812 123.764 119.914 0.063 0.000 2.417 4 V HA 0.841 4.961 4.120 -0.000 0.000 0.291 4 V C -0.184 175.938 176.094 0.046 0.000 1.024 4 V CA -0.634 61.731 62.300 0.108 0.000 0.861 4 V CB 1.540 33.484 31.823 0.201 0.000 0.985 4 V HN 1.054 nan 8.190 nan 0.000 0.436 5 S N 4.983 120.686 115.700 0.005 0.000 2.543 5 S HA 0.880 5.350 4.470 -0.000 0.000 0.273 5 S C -1.130 173.382 174.600 -0.147 0.000 1.152 5 S CA -0.736 57.361 58.200 -0.171 0.000 0.910 5 S CB 1.898 64.987 63.200 -0.186 0.000 1.105 5 S HN 0.985 nan 8.310 nan 0.000 0.465 6 F N -0.074 119.699 119.950 -0.296 0.000 2.715 6 F HA 0.910 5.436 4.527 -0.000 0.000 0.318 6 F C -1.052 174.449 175.800 -0.498 0.000 1.141 6 F CA -1.046 56.682 58.000 -0.454 0.000 0.950 6 F CB 1.256 39.858 39.000 -0.664 0.000 1.374 6 F HN 0.749 nan 8.300 nan 0.000 0.477 7 N N 0.258 118.770 118.700 -0.313 0.000 2.542 7 N HA 0.491 5.231 4.740 -0.000 0.000 0.288 7 N C -2.439 172.834 175.510 -0.394 0.000 1.115 7 N CA -0.325 52.567 53.050 -0.263 0.000 0.924 7 N CB 1.075 39.459 38.487 -0.172 0.000 1.526 7 N HN 0.597 nan 8.380 nan 0.000 0.515 8 F N 2.336 122.334 119.950 0.080 0.000 2.402 8 F HA 0.468 4.994 4.527 -0.000 0.000 0.355 8 F C 1.282 176.962 175.800 -0.199 0.000 1.123 8 F CA -0.845 57.076 58.000 -0.131 0.000 1.021 8 F CB 1.568 40.374 39.000 -0.323 0.000 1.160 8 F HN 0.479 nan 8.300 nan 0.000 0.451 9 N N 0.968 119.653 118.700 -0.024 0.000 2.373 9 N HA 0.017 4.757 4.740 -0.000 0.000 0.181 9 N C -0.239 175.222 175.510 -0.083 0.000 1.082 9 N CA 0.381 53.416 53.050 -0.025 0.000 0.885 9 N CB 0.502 38.986 38.487 -0.004 0.000 0.977 9 N HN 0.589 nan 8.380 nan 0.000 0.462 10 S N -0.895 114.682 115.700 -0.205 0.000 2.565 10 S HA 0.566 5.036 4.470 -0.000 0.000 0.274 10 S C -1.260 173.142 174.600 -0.330 0.000 1.144 10 S CA -0.923 57.162 58.200 -0.192 0.000 0.849 10 S CB 0.808 64.002 63.200 -0.010 0.000 1.103 10 S HN -0.065 nan 8.310 nan 0.000 0.455 11 F N 1.281 121.323 119.950 0.153 0.000 2.557 11 F HA 0.858 5.385 4.527 -0.000 0.000 0.336 11 F C 0.689 176.558 175.800 0.116 0.000 1.058 11 F CA -0.281 57.791 58.000 0.120 0.000 0.988 11 F CB 2.216 41.276 39.000 0.100 0.000 1.275 11 F HN 0.919 nan 8.300 nan 0.000 0.488 12 S N -0.497 115.402 115.700 0.332 0.000 2.652 12 S HA 0.292 4.762 4.470 -0.000 0.000 0.273 12 S C -1.330 173.370 174.600 0.167 0.000 1.172 12 S CA -1.163 57.151 58.200 0.190 0.000 1.009 12 S CB 0.760 64.043 63.200 0.139 0.000 1.094 12 S HN 0.683 nan 8.310 nan 0.000 0.471 13 E N 1.675 121.871 120.200 -0.007 0.000 2.558 13 E HA 0.385 4.735 4.350 -0.000 0.000 0.255 13 E C 1.059 177.659 176.600 0.000 0.000 0.968 13 E CA 0.219 56.508 56.400 -0.185 0.000 0.939 13 E CB -0.283 29.203 29.700 -0.357 0.000 0.921 13 E HN 1.628 nan 8.360 nan 0.000 0.477 14 G N 3.445 112.307 108.800 0.104 0.000 2.205 14 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.180 14 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.180 14 G C -0.085 174.890 174.900 0.124 0.000 1.004 14 G CA -0.094 45.061 45.100 0.092 0.000 0.670 14 G HN 0.693 nan 8.290 nan 0.000 0.496 15 N N 1.686 120.499 118.700 0.189 0.000 2.406 15 N HA 0.418 5.158 4.740 -0.000 0.000 0.251 15 N C -0.616 174.955 175.510 0.102 0.000 1.069 15 N CA -1.382 51.759 53.050 0.152 0.000 0.947 15 N CB 1.410 40.011 38.487 0.190 0.000 1.111 15 N HN 0.030 nan 8.380 nan 0.000 0.497 16 P HA -0.079 nan 4.420 nan 0.000 0.236 16 P C 0.346 177.602 177.300 -0.073 0.000 1.172 16 P CA 0.569 63.667 63.100 -0.003 0.000 0.759 16 P CB 0.203 31.901 31.700 -0.002 0.000 0.843 17 A N -0.480 122.306 122.820 -0.057 0.000 2.275 17 A HA 0.263 4.583 4.320 -0.000 0.000 0.212 17 A C 1.028 178.449 177.584 -0.273 0.000 1.201 17 A CA 0.105 52.051 52.037 -0.152 0.000 0.843 17 A CB -0.300 18.743 19.000 0.072 0.000 0.873 17 A HN 0.183 nan 8.150 nan 0.000 0.492 18 I N 0.356 120.767 120.570 -0.266 0.000 2.534 18 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 18 I C -1.091 174.673 176.117 -0.588 0.000 1.077 18 I CA -0.521 60.502 61.300 -0.461 0.000 1.051 18 I CB 2.114 39.750 38.000 -0.606 0.000 1.234 18 I HN 0.140 nan 8.210 nan 0.000 0.425 19 N N 5.528 123.922 118.700 -0.510 0.000 2.472 19 N HA 0.471 5.211 4.740 -0.000 0.000 0.277 19 N C -1.451 173.745 175.510 -0.523 0.000 1.081 19 N CA -0.407 52.418 53.050 -0.376 0.000 0.973 19 N CB 1.149 39.504 38.487 -0.220 0.000 1.105 19 N HN 0.262 nan 8.380 nan 0.000 0.470 20 F N 1.644 121.554 119.950 -0.067 0.000 2.402 20 F HA 0.317 4.844 4.527 -0.000 0.000 0.355 20 F C 0.372 176.139 175.800 -0.056 0.000 1.123 20 F CA -0.621 57.340 58.000 -0.066 0.000 1.021 20 F CB 1.290 40.253 39.000 -0.061 0.000 1.160 20 F HN 0.200 nan 8.300 nan 0.000 0.451 21 Q N 1.744 121.596 119.800 0.086 0.000 2.345 21 Q HA 0.683 5.023 4.340 -0.000 0.000 0.268 21 Q C 0.461 176.473 176.000 0.019 0.000 1.054 21 Q CA -0.681 55.141 55.803 0.032 0.000 0.835 21 Q CB 2.554 31.286 28.738 -0.009 0.000 1.339 21 Q HN 0.894 nan 8.270 nan 0.000 0.447 22 G N 2.025 110.823 108.800 -0.003 0.000 2.539 22 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 22 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 22 G C -0.259 174.633 174.900 -0.015 0.000 1.233 22 G CA 0.018 45.105 45.100 -0.021 0.000 0.936 22 G HN 0.758 nan 8.290 nan 0.000 0.571 23 D N 0.695 121.078 120.400 -0.028 0.000 2.332 23 D HA 0.212 4.851 4.640 -0.000 0.000 0.244 23 D C 1.441 177.728 176.300 -0.022 0.000 1.136 23 D CA 0.462 54.445 54.000 -0.029 0.000 0.884 23 D CB -0.135 40.643 40.800 -0.037 0.000 0.906 23 D HN 0.440 nan 8.370 nan 0.000 0.520 24 V N 0.693 120.607 119.914 0.000 0.000 2.901 24 V HA 0.132 4.252 4.120 -0.000 0.000 0.307 24 V C 0.902 176.968 176.094 -0.047 0.000 1.084 24 V CA 0.381 62.692 62.300 0.018 0.000 1.184 24 V CB 1.131 33.039 31.823 0.143 0.000 0.941 24 V HN 0.180 nan 8.190 nan 0.000 0.493 25 T N 2.950 117.464 114.554 -0.065 0.000 3.041 25 T HA 0.470 4.820 4.350 -0.000 0.000 0.321 25 T C -1.250 173.389 174.700 -0.102 0.000 1.184 25 T CA -0.508 61.520 62.100 -0.120 0.000 1.050 25 T CB 1.517 70.341 68.868 -0.072 0.000 1.159 25 T HN 0.392 nan 8.240 nan 0.000 0.469 26 V N 6.405 126.226 119.914 -0.154 0.000 2.348 26 V HA 0.408 4.528 4.120 -0.000 0.000 0.270 26 V C 0.764 176.847 176.094 -0.019 0.000 1.037 26 V CA -0.746 61.517 62.300 -0.061 0.000 0.872 26 V CB 0.671 32.447 31.823 -0.079 0.000 1.002 26 V HN 0.808 nan 8.190 nan 0.000 0.464 27 L N 3.694 124.930 121.223 0.022 0.000 2.476 27 L HA 0.148 4.488 4.340 -0.000 0.000 0.264 27 L C 1.665 178.556 176.870 0.034 0.000 1.224 27 L CA 0.046 54.901 54.840 0.025 0.000 0.821 27 L CB 0.695 42.777 42.059 0.039 0.000 1.101 27 L HN 0.817 nan 8.230 nan 0.000 0.488 28 S N -0.585 115.130 115.700 0.026 0.000 2.727 28 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 28 S C 0.822 175.445 174.600 0.038 0.000 0.963 28 S CA 0.325 58.541 58.200 0.027 0.000 0.950 28 S CB -0.626 62.584 63.200 0.018 0.000 0.779 28 S HN 0.829 nan 8.310 nan 0.000 0.532 29 N N 0.102 118.832 118.700 0.051 0.000 2.177 29 N HA 0.221 4.961 4.740 -0.000 0.000 0.218 29 N C 1.111 176.668 175.510 0.077 0.000 1.182 29 N CA 0.430 53.513 53.050 0.056 0.000 0.882 29 N CB 0.063 38.581 38.487 0.051 0.000 1.052 29 N HN 0.500 nan 8.380 nan 0.000 0.519 30 G N 0.508 109.367 108.800 0.099 0.000 2.199 30 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 30 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 30 G C -0.322 174.721 174.900 0.238 0.000 0.982 30 G CA -0.050 45.135 45.100 0.143 0.000 0.632 30 G HN 0.529 nan 8.290 nan 0.000 0.529 31 N N -0.059 118.757 118.700 0.194 0.000 2.503 31 N HA 0.543 5.283 4.740 -0.000 0.000 0.267 31 N C -0.144 175.486 175.510 0.200 0.000 1.214 31 N CA -0.282 52.904 53.050 0.226 0.000 0.959 31 N CB 0.954 39.525 38.487 0.139 0.000 1.142 31 N HN 0.202 nan 8.380 nan 0.000 0.455 32 I N 1.559 122.225 120.570 0.160 0.000 2.321 32 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 32 I C -0.049 176.079 176.117 0.018 0.000 0.998 32 I CA -0.354 60.967 61.300 0.035 0.000 1.227 32 I CB 1.427 39.326 38.000 -0.168 0.000 1.368 32 I HN 0.434 nan 8.210 nan 0.000 0.466 33 Q N 6.290 126.103 119.800 0.021 0.000 2.340 33 Q HA 0.343 4.683 4.340 -0.000 0.000 0.259 33 Q C 0.116 176.127 176.000 0.018 0.000 0.964 33 Q CA -0.461 55.358 55.803 0.028 0.000 0.900 33 Q CB 1.374 30.125 28.738 0.023 0.000 1.228 33 Q HN 0.743 nan 8.270 nan 0.000 0.449 34 L N 2.205 123.444 121.223 0.026 0.000 2.072 34 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 34 L C 1.295 178.158 176.870 -0.011 0.000 1.079 34 L CA 1.079 55.915 54.840 -0.007 0.000 0.752 34 L CB -0.371 41.655 42.059 -0.056 0.000 0.906 34 L HN 0.692 nan 8.230 nan 0.000 0.436 35 T N -3.365 111.210 114.554 0.035 0.000 2.937 35 T HA 0.243 4.593 4.350 -0.000 0.000 0.283 35 T C -0.166 174.539 174.700 0.007 0.000 1.012 35 T CA -0.769 61.340 62.100 0.015 0.000 0.997 35 T CB 1.984 70.884 68.868 0.053 0.000 1.136 35 T HN -0.061 nan 8.240 nan 0.000 0.551 36 N N 0.838 119.526 118.700 -0.021 0.000 2.444 36 N HA 0.195 4.935 4.740 -0.000 0.000 0.262 36 N C 0.540 176.017 175.510 -0.054 0.000 0.974 36 N CA -0.550 52.481 53.050 -0.032 0.000 0.933 36 N CB 1.191 39.655 38.487 -0.037 0.000 1.137 36 N HN 0.452 nan 8.380 nan 0.000 0.498 37 L N 3.454 124.646 121.223 -0.053 0.000 2.187 37 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 37 L C 1.713 178.512 176.870 -0.117 0.000 1.100 37 L CA 1.228 56.012 54.840 -0.093 0.000 0.765 37 L CB -0.432 41.599 42.059 -0.047 0.000 0.904 37 L HN 0.596 nan 8.230 nan 0.000 0.437 38 N N -1.087 117.575 118.700 -0.063 0.000 2.392 38 N HA 0.013 4.753 4.740 -0.000 0.000 0.177 38 N C 0.471 175.952 175.510 -0.047 0.000 1.066 38 N CA 0.260 53.286 53.050 -0.040 0.000 0.895 38 N CB 0.455 38.935 38.487 -0.011 0.000 0.988 38 N HN 0.353 nan 8.380 nan 0.000 0.457 39 K N 0.977 121.340 120.400 -0.061 0.000 2.118 39 K HA 0.352 4.672 4.320 -0.000 0.000 0.264 39 K C -0.293 176.265 176.600 -0.070 0.000 1.000 39 K CA -0.447 55.809 56.287 -0.053 0.000 0.929 39 K CB 2.111 34.583 32.500 -0.047 0.000 1.021 39 K HN -0.263 nan 8.250 nan 0.000 0.463 40 V N 2.820 122.704 119.914 -0.050 0.000 2.546 40 V HA 0.043 4.163 4.120 -0.000 0.000 0.284 40 V C 0.484 176.546 176.094 -0.052 0.000 1.050 40 V CA -0.367 61.903 62.300 -0.049 0.000 0.981 40 V CB 0.650 32.458 31.823 -0.025 0.000 0.990 40 V HN 0.925 nan 8.190 nan 0.000 0.474 41 N N 1.686 120.351 118.700 -0.060 0.000 2.727 41 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 41 N C 0.319 175.790 175.510 -0.065 0.000 1.048 41 N CA 0.499 53.514 53.050 -0.059 0.000 0.714 41 N CB -0.311 38.150 38.487 -0.044 0.000 0.959 41 N HN 0.703 nan 8.380 nan 0.000 0.544 42 S N 0.314 115.970 115.700 -0.072 0.000 2.549 42 S HA 0.355 4.825 4.470 -0.000 0.000 0.283 42 S C 0.031 174.578 174.600 -0.087 0.000 1.320 42 S CA -0.188 57.969 58.200 -0.071 0.000 1.058 42 S CB 0.877 64.037 63.200 -0.066 0.000 0.882 42 S HN 0.183 nan 8.310 nan 0.000 0.498 43 V N 4.120 123.980 119.914 -0.089 0.000 2.567 43 V HA 0.682 4.801 4.120 -0.000 0.000 0.298 43 V C 0.405 176.439 176.094 -0.100 0.000 1.047 43 V CA -0.429 61.801 62.300 -0.116 0.000 0.880 43 V CB 1.615 33.363 31.823 -0.124 0.000 1.009 43 V HN 1.013 nan 8.190 nan 0.000 0.429 44 G N 4.416 113.150 108.800 -0.110 0.000 2.566 44 G HA2 0.816 4.776 3.960 -0.000 0.000 0.311 44 G HA3 0.816 4.776 3.960 -0.000 0.000 0.311 44 G C -1.064 173.791 174.900 -0.075 0.000 1.322 44 G CA -0.788 44.270 45.100 -0.070 0.000 0.969 44 G HN 0.580 nan 8.290 nan 0.000 0.490 45 R N 0.587 121.065 120.500 -0.036 0.000 2.673 45 R HA 0.677 5.016 4.340 -0.000 0.000 0.281 45 R C -1.790 174.509 176.300 -0.001 0.000 0.991 45 R CA -0.893 55.200 56.100 -0.012 0.000 0.896 45 R CB 2.961 33.250 30.300 -0.018 0.000 1.201 45 R HN 0.381 nan 8.270 nan 0.000 0.457 46 V N 4.556 124.456 119.914 -0.022 0.000 2.588 46 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 46 V C -1.044 174.943 176.094 -0.177 0.000 1.042 46 V CA -0.658 61.548 62.300 -0.157 0.000 0.877 46 V CB 1.810 33.514 31.823 -0.199 0.000 0.996 46 V HN 0.542 nan 8.190 nan 0.000 0.425 47 L N 5.225 126.306 121.223 -0.236 0.000 2.354 47 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 47 L C -1.207 175.595 176.870 -0.113 0.000 1.008 47 L CA -1.015 53.714 54.840 -0.185 0.000 0.819 47 L CB 2.154 44.096 42.059 -0.196 0.000 1.339 47 L HN 0.653 nan 8.230 nan 0.000 0.420 48 Y N 1.444 121.679 120.300 -0.108 0.000 2.531 48 Y HA 0.229 4.779 4.550 -0.000 0.000 0.347 48 Y C 1.064 176.853 175.900 -0.185 0.000 1.024 48 Y CA -0.207 57.780 58.100 -0.189 0.000 1.306 48 Y CB 1.304 39.602 38.460 -0.271 0.000 1.149 48 Y HN 0.732 nan 8.280 nan 0.000 0.527 49 A N 6.489 128.966 122.820 -0.571 0.000 1.915 49 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 49 A C 1.468 178.791 177.584 -0.434 0.000 1.198 49 A CA 1.481 53.248 52.037 -0.451 0.000 0.647 49 A CB -0.585 18.178 19.000 -0.395 0.000 0.825 49 A HN 0.795 nan 8.150 nan 0.000 0.456 50 M N 1.718 120.898 119.600 -0.700 0.000 2.227 50 M HA 0.158 4.638 4.480 -0.000 0.000 0.349 50 M C -2.308 173.923 176.300 -0.114 0.000 1.443 50 M CA -1.965 53.121 55.300 -0.357 0.000 1.110 50 M CB 0.805 33.223 32.600 -0.303 0.000 1.773 50 M HN 0.093 nan 8.290 nan 0.000 0.463 51 P HA 0.163 nan 4.420 nan 0.000 0.275 51 P C -1.158 176.182 177.300 0.068 0.000 1.227 51 P CA -0.316 62.781 63.100 -0.005 0.000 0.781 51 P CB 0.910 32.582 31.700 -0.046 0.000 0.906 52 V N 4.286 124.279 119.914 0.132 0.000 2.547 52 V HA 0.359 4.479 4.120 -0.000 0.000 0.299 52 V C 0.975 177.147 176.094 0.130 0.000 1.040 52 V CA -0.744 61.668 62.300 0.187 0.000 0.913 52 V CB 1.496 33.514 31.823 0.326 0.000 0.992 52 V HN 0.519 nan 8.190 nan 0.000 0.449 53 R N 4.253 124.813 120.500 0.101 0.000 2.296 53 R HA 0.344 4.684 4.340 -0.000 0.000 0.327 53 R C 0.926 177.293 176.300 0.111 0.000 1.137 53 R CA -0.278 55.838 56.100 0.027 0.000 1.020 53 R CB 0.293 30.588 30.300 -0.008 0.000 1.110 53 R HN 0.877 nan 8.270 nan 0.000 0.499 54 I N 2.018 122.676 120.570 0.147 0.000 3.428 54 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 54 I C -0.182 176.196 176.117 0.435 0.000 1.287 54 I CA -0.309 61.188 61.300 0.327 0.000 1.396 54 I CB -0.141 38.105 38.000 0.410 0.000 1.062 54 I HN 0.376 nan 8.210 nan 0.000 0.471 55 W N 0.092 121.464 121.300 0.120 0.000 3.464 55 W HA 0.555 5.215 4.660 -0.000 0.000 0.292 55 W C -1.776 174.788 176.519 0.076 0.000 1.262 55 W CA -1.153 56.252 57.345 0.101 0.000 1.202 55 W CB 0.453 29.971 29.460 0.097 0.000 1.334 55 W HN -0.226 nan 8.180 nan 0.000 0.561 56 S N 1.018 116.900 115.700 0.303 0.000 2.489 56 S HA 0.395 4.865 4.470 -0.000 0.000 0.291 56 S C 1.002 175.796 174.600 0.324 0.000 1.151 56 S CA 0.239 58.529 58.200 0.149 0.000 1.082 56 S CB 1.441 64.709 63.200 0.114 0.000 1.019 56 S HN 0.553 nan 8.310 nan 0.000 0.492 57 S N 3.748 119.576 115.700 0.213 0.000 2.528 57 S HA 0.155 4.625 4.470 -0.000 0.000 0.219 57 S C 1.597 176.305 174.600 0.180 0.000 0.985 57 S CA 0.303 58.695 58.200 0.321 0.000 0.914 57 S CB -0.135 63.218 63.200 0.255 0.000 0.776 57 S HN 0.765 nan 8.310 nan 0.000 0.526 58 A N 2.494 125.387 122.820 0.122 0.000 1.878 58 A HA 0.071 4.391 4.320 -0.000 0.000 0.213 58 A C 2.476 180.112 177.584 0.086 0.000 1.192 58 A CA 1.595 53.683 52.037 0.084 0.000 0.619 58 A CB -1.261 17.772 19.000 0.056 0.000 0.837 58 A HN 0.668 nan 8.150 nan 0.000 0.446 59 T N -4.963 109.650 114.554 0.098 0.000 3.044 59 T HA 0.391 4.741 4.350 -0.000 0.000 0.255 59 T C 1.560 176.318 174.700 0.097 0.000 1.073 59 T CA 1.311 63.463 62.100 0.087 0.000 1.125 59 T CB 0.179 69.097 68.868 0.082 0.000 0.908 59 T HN 1.698 nan 8.240 nan 0.000 0.480 60 G N 1.612 110.496 108.800 0.140 0.000 2.194 60 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 60 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 60 G C -0.038 174.942 174.900 0.132 0.000 0.987 60 G CA -0.072 45.105 45.100 0.128 0.000 0.635 60 G HN 0.693 nan 8.290 nan 0.000 0.520 61 N N -0.157 118.631 118.700 0.147 0.000 2.482 61 N HA 0.440 5.180 4.740 -0.000 0.000 0.260 61 N C -0.246 175.398 175.510 0.224 0.000 1.236 61 N CA 0.116 53.254 53.050 0.147 0.000 0.938 61 N CB 1.584 40.144 38.487 0.122 0.000 1.128 61 N HN 0.104 nan 8.380 nan 0.000 0.448 62 V N 0.835 120.873 119.914 0.207 0.000 2.715 62 V HA 0.554 4.673 4.120 -0.000 0.000 0.310 62 V C 0.155 176.416 176.094 0.279 0.000 1.054 62 V CA -0.853 61.622 62.300 0.292 0.000 0.928 62 V CB 1.643 33.626 31.823 0.267 0.000 1.007 62 V HN 0.787 nan 8.190 nan 0.000 0.437 63 A N 2.614 125.641 122.820 0.345 0.000 2.304 63 A HA 0.729 5.049 4.320 -0.000 0.000 0.271 63 A C 0.214 178.026 177.584 0.379 0.000 1.091 63 A CA -0.193 52.034 52.037 0.315 0.000 0.812 63 A CB 0.541 19.739 19.000 0.330 0.000 1.056 63 A HN 0.752 nan 8.150 nan 0.000 0.489 64 S N -0.164 115.687 115.700 0.252 0.000 2.503 64 S HA 0.766 5.236 4.470 -0.000 0.000 0.301 64 S C -0.866 173.833 174.600 0.165 0.000 1.087 64 S CA -0.308 57.985 58.200 0.155 0.000 1.042 64 S CB 0.814 64.014 63.200 -0.001 0.000 1.043 64 S HN 0.755 nan 8.310 nan 0.000 0.489 65 F N 1.059 121.063 119.950 0.090 0.000 2.613 65 F HA 0.892 5.419 4.527 -0.000 0.000 0.314 65 F C -1.557 174.149 175.800 -0.156 0.000 1.075 65 F CA -1.534 56.368 58.000 -0.163 0.000 0.945 65 F CB 0.953 39.775 39.000 -0.298 0.000 1.310 65 F HN 0.376 nan 8.300 nan 0.000 0.467 66 L N 1.931 123.108 121.223 -0.076 0.000 2.406 66 L HA 0.795 5.135 4.340 -0.000 0.000 0.272 66 L C -1.006 175.805 176.870 -0.099 0.000 0.980 66 L CA 0.079 54.880 54.840 -0.065 0.000 0.831 66 L CB 1.784 43.772 42.059 -0.118 0.000 1.253 66 L HN 1.034 nan 8.230 nan 0.000 0.406 67 T N 2.819 117.435 114.554 0.104 0.000 2.933 67 T HA 0.848 5.198 4.350 -0.000 0.000 0.305 67 T C -1.397 173.438 174.700 0.226 0.000 1.092 67 T CA 0.022 62.237 62.100 0.191 0.000 1.008 67 T CB 1.155 70.309 68.868 0.476 0.000 1.102 67 T HN 0.905 nan 8.240 nan 0.000 0.469 68 S N 3.093 118.968 115.700 0.292 0.000 2.540 68 S HA 0.917 5.387 4.470 -0.000 0.000 0.275 68 S C -1.149 173.706 174.600 0.426 0.000 1.123 68 S CA -0.879 57.420 58.200 0.166 0.000 0.907 68 S CB 1.325 64.547 63.200 0.036 0.000 1.081 68 S HN 0.902 nan 8.310 nan 0.000 0.476 69 F N -1.073 119.033 119.950 0.259 0.000 2.686 69 F HA 0.896 5.422 4.527 -0.000 0.000 0.311 69 F C -0.744 175.128 175.800 0.119 0.000 1.128 69 F CA -0.892 57.288 58.000 0.300 0.000 0.946 69 F CB 1.271 40.485 39.000 0.357 0.000 1.336 69 F HN 0.765 nan 8.300 nan 0.000 0.457 70 S N 1.434 117.304 115.700 0.284 0.000 2.521 70 S HA 0.880 5.350 4.470 -0.000 0.000 0.295 70 S C -1.192 173.501 174.600 0.155 0.000 1.098 70 S CA -0.548 57.682 58.200 0.050 0.000 0.999 70 S CB 1.636 64.840 63.200 0.006 0.000 1.034 70 S HN 1.165 nan 8.310 nan 0.000 0.483 71 F N -0.376 119.595 119.950 0.035 0.000 2.664 71 F HA 0.901 5.428 4.527 -0.000 0.000 0.329 71 F C -0.646 175.163 175.800 0.016 0.000 1.090 71 F CA -1.120 56.883 58.000 0.004 0.000 0.978 71 F CB 1.230 40.206 39.000 -0.040 0.000 1.378 71 F HN 0.764 nan 8.300 nan 0.000 0.495 72 E N 1.450 121.889 120.200 0.398 0.000 2.331 72 E HA 0.565 4.915 4.350 -0.000 0.000 0.275 72 E C -1.960 174.812 176.600 0.285 0.000 0.895 72 E CA -0.971 55.584 56.400 0.259 0.000 0.753 72 E CB 2.220 31.988 29.700 0.115 0.000 1.216 72 E HN 0.830 nan 8.360 nan 0.000 0.434 73 M N 3.514 123.252 119.600 0.230 0.000 2.263 73 M HA 0.392 4.872 4.480 -0.000 0.000 0.295 73 M C -0.998 175.327 176.300 0.043 0.000 1.028 73 M CA -0.720 54.642 55.300 0.103 0.000 0.921 73 M CB 2.288 34.980 32.600 0.153 0.000 1.601 73 M HN 0.307 nan 8.290 nan 0.000 0.440 74 K N 1.734 122.124 120.400 -0.016 0.000 2.371 74 K HA 0.444 4.764 4.320 -0.000 0.000 0.251 74 K C -1.435 175.152 176.600 -0.022 0.000 0.934 74 K CA -0.657 55.626 56.287 -0.007 0.000 0.798 74 K CB 1.730 34.232 32.500 0.003 0.000 1.204 74 K HN 0.465 nan 8.250 nan 0.000 0.427 75 D N 3.026 123.427 120.400 0.000 0.000 2.362 75 D HA 0.227 4.867 4.640 -0.000 0.000 0.242 75 D C 0.030 176.348 176.300 0.031 0.000 1.132 75 D CA 0.064 54.074 54.000 0.017 0.000 0.907 75 D CB 0.619 41.436 40.800 0.027 0.000 1.195 75 D HN 0.512 nan 8.370 nan 0.000 0.429 76 I N -2.750 117.859 120.570 0.065 0.000 2.646 76 I HA 0.456 4.626 4.170 -0.000 0.000 0.299 76 I C -0.050 176.140 176.117 0.121 0.000 1.036 76 I CA -1.281 60.076 61.300 0.095 0.000 1.074 76 I CB 1.877 39.951 38.000 0.124 0.000 1.258 76 I HN -0.015 nan 8.210 nan 0.000 0.430 77 K N 3.645 124.094 120.400 0.082 0.000 2.484 77 K HA -0.026 4.294 4.320 -0.000 0.000 0.280 77 K C -0.322 176.246 176.600 -0.053 0.000 1.013 77 K CA 0.709 57.010 56.287 0.023 0.000 1.029 77 K CB 0.125 32.629 32.500 0.005 0.000 0.902 77 K HN 0.859 nan 8.250 nan 0.000 0.481 78 D N 1.643 121.971 120.400 -0.120 0.000 2.870 78 D HA -0.232 4.408 4.640 -0.000 0.000 0.228 78 D C -1.240 174.759 176.300 -0.502 0.000 1.147 78 D CA 1.190 55.012 54.000 -0.296 0.000 0.757 78 D CB -1.203 39.357 40.800 -0.400 0.000 1.091 78 D HN 0.358 nan 8.370 nan 0.000 0.429 79 Y N -0.212 120.094 120.300 0.011 0.000 2.479 79 Y HA 0.288 4.839 4.550 0.000 0.000 0.338 79 Y C -0.061 175.854 175.900 0.024 0.000 1.055 79 Y CA -1.272 56.836 58.100 0.012 0.000 1.023 79 Y CB 1.285 39.748 38.460 0.005 0.000 1.287 79 Y HN -0.326 nan 8.280 nan 0.000 0.447 80 D N 5.135 125.668 120.400 0.221 0.000 2.417 80 D HA 0.207 4.847 4.640 -0.000 0.000 0.250 80 D C -2.578 173.811 176.300 0.149 0.000 1.166 80 D CA -1.019 53.082 54.000 0.169 0.000 0.881 80 D CB 0.719 41.626 40.800 0.177 0.000 1.164 80 D HN 0.082 nan 8.370 nan 0.000 0.467 81 P HA 0.247 nan 4.420 nan 0.000 0.268 81 P C -1.206 176.185 177.300 0.152 0.000 1.282 81 P CA 0.155 63.317 63.100 0.104 0.000 0.880 81 P CB 0.660 32.410 31.700 0.083 0.000 0.971 82 A N 3.193 126.087 122.820 0.124 0.000 2.587 82 A HA 0.537 4.857 4.320 -0.000 0.000 0.293 82 A C -0.341 177.358 177.584 0.192 0.000 1.087 82 A CA -0.496 51.635 52.037 0.156 0.000 0.692 82 A CB 1.159 20.172 19.000 0.021 0.000 1.291 82 A HN 0.303 nan 8.150 nan 0.000 0.407 83 D N -0.477 120.034 120.400 0.185 0.000 2.479 83 D HA 0.452 5.092 4.640 -0.000 0.000 0.216 83 D C 0.674 177.087 176.300 0.189 0.000 1.110 83 D CA 1.304 55.406 54.000 0.169 0.000 0.841 83 D CB 1.088 41.940 40.800 0.087 0.000 1.040 83 D HN 1.264 nan 8.370 nan 0.000 0.505 84 G N 0.020 108.952 108.800 0.221 0.000 2.346 84 G HA2 0.110 4.070 3.960 -0.000 0.000 0.294 84 G HA3 0.110 4.070 3.960 -0.000 0.000 0.294 84 G C -1.686 173.201 174.900 -0.021 0.000 1.294 84 G CA -1.028 44.183 45.100 0.185 0.000 0.962 84 G HN 0.028 nan 8.290 nan 0.000 0.508 85 I N 0.347 120.922 120.570 0.008 0.000 2.646 85 I HA 0.743 4.913 4.170 -0.000 0.000 0.299 85 I C -0.348 175.816 176.117 0.078 0.000 1.036 85 I CA -0.995 60.266 61.300 -0.066 0.000 1.074 85 I CB 2.248 40.122 38.000 -0.211 0.000 1.258 85 I HN 0.650 nan 8.210 nan 0.000 0.430 86 I N 4.742 125.346 120.570 0.057 0.000 2.569 86 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 86 I C -1.637 174.611 176.117 0.220 0.000 1.088 86 I CA -0.671 60.683 61.300 0.091 0.000 1.047 86 I CB 2.078 40.014 38.000 -0.107 0.000 1.237 86 I HN 0.493 nan 8.210 nan 0.000 0.421 87 F N 9.870 129.894 119.950 0.123 0.000 2.404 87 F HA 0.570 5.097 4.527 -0.000 0.000 0.358 87 F C -1.138 174.682 175.800 0.033 0.000 1.120 87 F CA -0.672 57.279 58.000 -0.083 0.000 1.144 87 F CB 0.551 39.529 39.000 -0.037 0.000 1.133 87 F HN 0.319 nan 8.300 nan 0.000 0.495 88 F N 5.552 124.985 119.950 -0.862 0.000 2.631 88 F HA 0.849 5.376 4.527 -0.000 0.000 0.328 88 F C -1.713 173.593 175.800 -0.824 0.000 1.067 88 F CA -2.300 55.305 58.000 -0.659 0.000 0.969 88 F CB 0.987 39.735 39.000 -0.420 0.000 1.332 88 F HN 0.205 nan 8.300 nan 0.000 0.490 89 I N 1.858 122.066 120.570 -0.602 0.000 2.466 89 I HA 0.788 4.958 4.170 -0.000 0.000 0.289 89 I C -0.509 175.379 176.117 -0.381 0.000 1.026 89 I CA -0.854 59.935 61.300 -0.852 0.000 1.078 89 I CB 1.594 39.091 38.000 -0.839 0.000 1.249 89 I HN 1.043 nan 8.210 nan 0.000 0.429 90 A N 6.652 129.224 122.820 -0.413 0.000 2.583 90 A HA 0.891 5.211 4.320 -0.000 0.000 0.289 90 A C -2.960 174.467 177.584 -0.263 0.000 1.151 90 A CA -1.705 50.209 52.037 -0.205 0.000 0.695 90 A CB 1.422 20.459 19.000 0.061 0.000 1.290 90 A HN 0.372 nan 8.150 nan 0.000 0.419 91 P HA 0.036 nan 4.420 nan 0.000 0.267 91 P C 0.494 177.711 177.300 -0.139 0.000 1.201 91 P CA 0.474 63.457 63.100 -0.194 0.000 0.775 91 P CB 0.366 31.968 31.700 -0.162 0.000 0.854 92 E N 1.392 121.524 120.200 -0.114 0.000 2.333 92 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 92 E C 0.103 176.654 176.600 -0.082 0.000 1.007 92 E CA 1.352 57.691 56.400 -0.102 0.000 0.845 92 E CB -0.604 29.044 29.700 -0.086 0.000 0.766 92 E HN 0.484 nan 8.360 nan 0.000 0.507 93 D N 0.519 120.882 120.400 -0.062 0.000 2.427 93 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 93 D C 0.159 176.439 176.300 -0.033 0.000 1.157 93 D CA -0.290 53.683 54.000 -0.044 0.000 0.828 93 D CB 0.408 41.191 40.800 -0.028 0.000 0.974 93 D HN -0.034 nan 8.370 nan 0.000 0.498 94 T N 0.308 114.840 114.554 -0.038 0.000 2.946 94 T HA 0.119 4.469 4.350 -0.000 0.000 0.311 94 T C -0.371 174.322 174.700 -0.012 0.000 1.063 94 T CA 0.156 62.250 62.100 -0.011 0.000 1.139 94 T CB 0.445 69.330 68.868 0.030 0.000 0.994 94 T HN 0.109 nan 8.240 nan 0.000 0.547 95 Q N 2.690 122.479 119.800 -0.019 0.000 2.462 95 Q HA 0.380 4.720 4.340 -0.000 0.000 0.285 95 Q C -0.393 175.568 176.000 -0.065 0.000 1.035 95 Q CA -0.797 54.985 55.803 -0.034 0.000 0.799 95 Q CB 1.874 30.594 28.738 -0.029 0.000 1.452 95 Q HN 0.733 nan 8.270 nan 0.000 0.404 96 I N 2.803 123.326 120.570 -0.079 0.000 2.752 96 I HA -0.012 4.158 4.170 -0.000 0.000 0.289 96 I C -1.854 174.212 176.117 -0.085 0.000 1.197 96 I CA -1.081 60.152 61.300 -0.112 0.000 1.432 96 I CB -0.111 37.829 38.000 -0.099 0.000 1.359 96 I HN 0.170 nan 8.210 nan 0.000 0.571 97 P HA -0.005 nan 4.420 nan 0.000 0.264 97 P C -0.525 176.747 177.300 -0.046 0.000 1.183 97 P CA -0.146 62.918 63.100 -0.061 0.000 0.763 97 P CB 0.495 32.155 31.700 -0.066 0.000 0.807 98 A N 3.507 126.309 122.820 -0.030 0.000 2.524 98 A HA 0.414 4.734 4.320 -0.000 0.000 0.250 98 A C 1.463 179.033 177.584 -0.022 0.000 1.078 98 A CA 0.555 52.578 52.037 -0.024 0.000 0.761 98 A CB -1.237 17.754 19.000 -0.015 0.000 1.012 98 A HN 0.914 nan 8.150 nan 0.000 0.500 99 G N 1.927 110.712 108.800 -0.024 0.000 2.198 99 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.257 99 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.257 99 G C 0.499 175.384 174.900 -0.025 0.000 1.042 99 G CA 0.650 45.737 45.100 -0.021 0.000 0.791 99 G HN 1.869 nan 8.290 nan 0.000 0.502 100 S N -0.448 115.229 115.700 -0.038 0.000 2.552 100 S HA 0.295 4.765 4.470 -0.000 0.000 0.289 100 S C 1.827 176.402 174.600 -0.041 0.000 1.304 100 S CA 0.222 58.392 58.200 -0.049 0.000 1.063 100 S CB 0.020 63.173 63.200 -0.077 0.000 0.848 100 S HN 1.156 nan 8.310 nan 0.000 0.499 101 I N 2.751 123.303 120.570 -0.031 0.000 3.875 101 I HA 0.397 4.567 4.170 -0.000 0.000 0.329 101 I C 1.221 177.317 176.117 -0.035 0.000 1.295 101 I CA -0.052 61.235 61.300 -0.021 0.000 1.129 101 I CB -1.249 36.754 38.000 0.005 0.000 1.008 101 I HN 0.856 nan 8.210 nan 0.000 0.413 102 G N 2.097 110.861 108.800 -0.060 0.000 2.611 102 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.301 102 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.301 102 G C 0.791 175.654 174.900 -0.063 0.000 1.233 102 G CA 0.644 45.695 45.100 -0.082 0.000 0.993 102 G HN 1.345 nan 8.290 nan 0.000 0.553 103 G N -0.944 107.820 108.800 -0.061 0.000 2.672 103 G HA2 0.078 4.038 3.960 -0.000 0.000 0.324 103 G HA3 0.078 4.038 3.960 -0.000 0.000 0.324 103 G C 2.034 176.932 174.900 -0.004 0.000 1.286 103 G CA 2.476 47.552 45.100 -0.039 0.000 1.004 103 G HN 2.464 nan 8.290 nan 0.000 0.548 104 G N -0.555 108.306 108.800 0.101 0.000 2.535 104 G HA2 0.110 4.070 3.960 -0.000 0.000 0.218 104 G HA3 0.110 4.070 3.960 -0.000 0.000 0.218 104 G C 1.852 176.704 174.900 -0.080 0.000 1.122 104 G CA 2.364 47.572 45.100 0.180 0.000 0.769 104 G HN 1.847 nan 8.290 nan 0.000 0.549 105 T N -1.385 113.095 114.554 -0.123 0.000 3.085 105 T HA 0.151 4.501 4.350 -0.000 0.000 0.263 105 T C 1.598 176.128 174.700 -0.284 0.000 1.127 105 T CA 0.517 62.459 62.100 -0.263 0.000 1.103 105 T CB -0.215 68.552 68.868 -0.168 0.000 0.921 105 T HN 0.443 nan 8.240 nan 0.000 0.510 106 L N 0.169 121.256 121.223 -0.226 0.000 4.367 106 L HA -0.242 4.098 4.340 -0.000 0.000 0.424 106 L C 1.425 178.079 176.870 -0.359 0.000 1.152 106 L CA 0.485 55.162 54.840 -0.272 0.000 0.974 106 L CB -2.339 39.551 42.059 -0.282 0.000 2.012 106 L HN 0.696 nan 8.230 nan 0.000 0.922 107 G N -0.830 107.776 108.800 -0.324 0.000 2.143 107 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 107 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 107 G C 0.466 175.073 174.900 -0.487 0.000 0.991 107 G CA 0.659 45.553 45.100 -0.343 0.000 0.689 107 G HN 1.092 nan 8.290 nan 0.000 0.522 108 V N -2.864 116.690 119.914 -0.601 0.000 3.398 108 V HA 0.685 4.805 4.120 -0.000 0.000 0.298 108 V C 0.729 176.506 176.094 -0.527 0.000 1.496 108 V CA 1.118 62.914 62.300 -0.839 0.000 1.044 108 V CB 0.236 31.089 31.823 -1.617 0.000 0.880 108 V HN 1.439 nan 8.190 nan 0.000 0.443 109 S N 0.679 116.200 115.700 -0.298 0.000 2.704 109 S HA 0.704 5.174 4.470 -0.000 0.000 0.296 109 S C -0.694 173.872 174.600 -0.057 0.000 1.138 109 S CA -0.115 58.044 58.200 -0.068 0.000 0.875 109 S CB 2.110 65.310 63.200 -0.000 0.000 1.151 109 S HN 0.497 nan 8.310 nan 0.000 0.500 110 D N 0.296 120.698 120.400 0.004 0.000 2.425 110 D HA 0.313 4.953 4.640 -0.000 0.000 0.274 110 D C 1.076 177.406 176.300 0.049 0.000 1.242 110 D CA -0.308 53.702 54.000 0.017 0.000 1.060 110 D CB -0.766 40.053 40.800 0.031 0.000 1.112 110 D HN 0.411 nan 8.370 nan 0.000 0.561 111 T N -1.117 113.481 114.554 0.074 0.000 2.867 111 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 111 T C 1.480 176.316 174.700 0.227 0.000 1.057 111 T CA 0.818 62.998 62.100 0.133 0.000 1.136 111 T CB -0.115 68.801 68.868 0.081 0.000 0.874 111 T HN 0.267 nan 8.240 nan 0.000 0.466 112 K N 0.490 120.990 120.400 0.166 0.000 2.362 112 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 112 K C 1.751 178.537 176.600 0.310 0.000 1.046 112 K CA 0.786 57.189 56.287 0.194 0.000 0.952 112 K CB -0.420 32.142 32.500 0.103 0.000 0.753 112 K HN 0.519 nan 8.250 nan 0.000 0.466 113 G N 0.196 109.113 108.800 0.196 0.000 2.159 113 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.227 113 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.227 113 G C 0.161 175.067 174.900 0.009 0.000 0.986 113 G CA 0.141 45.212 45.100 -0.048 0.000 0.651 113 G HN 0.548 nan 8.290 nan 0.000 0.523 114 A N -0.380 122.473 122.820 0.055 0.000 2.295 114 A HA 1.023 5.343 4.320 -0.000 0.000 0.318 114 A C 0.702 178.354 177.584 0.114 0.000 1.134 114 A CA 0.567 52.632 52.037 0.046 0.000 0.827 114 A CB 1.577 20.591 19.000 0.024 0.000 1.136 114 A HN 2.021 nan 8.150 nan 0.000 0.493 115 G N -0.762 108.109 108.800 0.119 0.000 2.576 115 G HA2 0.463 4.422 3.960 -0.000 0.000 0.290 115 G HA3 0.463 4.422 3.960 -0.000 0.000 0.290 115 G C -1.471 173.511 174.900 0.137 0.000 1.442 115 G CA -0.626 44.646 45.100 0.287 0.000 0.792 115 G HN 0.955 nan 8.290 nan 0.000 0.491 116 H N 0.167 119.323 119.070 0.144 0.000 2.680 116 H HA 0.600 5.156 4.556 -0.000 0.000 0.260 116 H C -0.706 174.699 175.328 0.129 0.000 1.328 116 H CA -0.793 55.266 56.048 0.019 0.000 1.269 116 H CB -0.062 29.718 29.762 0.031 0.000 1.446 116 H HN 0.476 nan 8.280 nan 0.000 0.527 117 F N 1.416 121.400 119.950 0.057 0.000 2.773 117 F HA 0.575 5.102 4.527 -0.000 0.000 0.314 117 F C -2.366 173.422 175.800 -0.019 0.000 1.160 117 F CA -1.087 56.892 58.000 -0.035 0.000 0.920 117 F CB 0.779 39.766 39.000 -0.021 0.000 1.323 117 F HN -0.056 nan 8.300 nan 0.000 0.457 118 V N 0.733 120.719 119.914 0.120 0.000 2.760 118 V HA 0.975 5.095 4.120 -0.000 0.000 0.309 118 V C -0.178 176.016 176.094 0.167 0.000 1.077 118 V CA 0.040 62.369 62.300 0.049 0.000 0.910 118 V CB 1.380 33.190 31.823 -0.023 0.000 1.008 118 V HN 1.475 nan 8.190 nan 0.000 0.424 119 G N 2.264 111.180 108.800 0.192 0.000 2.356 119 G HA2 0.519 4.479 3.960 -0.000 0.000 0.294 119 G HA3 0.519 4.479 3.960 -0.000 0.000 0.294 119 G C -2.022 172.982 174.900 0.173 0.000 1.423 119 G CA -0.499 44.713 45.100 0.186 0.000 0.806 119 G HN 0.552 nan 8.290 nan 0.000 0.527 120 V N 1.115 121.154 119.914 0.207 0.000 2.394 120 V HA 0.540 4.660 4.120 -0.000 0.000 0.282 120 V C 0.206 176.174 176.094 -0.210 0.000 1.031 120 V CA -0.472 61.843 62.300 0.025 0.000 0.881 120 V CB 1.011 32.907 31.823 0.121 0.000 0.982 120 V HN 0.928 nan 8.190 nan 0.000 0.451 121 E N 3.965 123.940 120.200 -0.374 0.000 2.207 121 E HA 0.631 4.981 4.350 -0.000 0.000 0.270 121 E C -1.601 174.545 176.600 -0.756 0.000 0.927 121 E CA -0.737 55.416 56.400 -0.412 0.000 0.799 121 E CB 1.779 31.374 29.700 -0.176 0.000 1.172 121 E HN 0.423 nan 8.360 nan 0.000 0.404 122 F N 1.494 121.366 119.950 -0.130 0.000 2.449 122 F HA 0.223 4.750 4.527 -0.000 0.000 0.344 122 F C -0.269 175.514 175.800 -0.029 0.000 1.180 122 F CA -0.973 56.914 58.000 -0.189 0.000 1.209 122 F CB 0.902 39.707 39.000 -0.326 0.000 1.440 122 F HN 0.436 nan 8.300 nan 0.000 0.526 123 D N 1.507 121.860 120.400 -0.079 0.000 2.325 123 D HA 0.077 4.717 4.640 -0.000 0.000 0.251 123 D C 1.139 177.493 176.300 0.091 0.000 1.196 123 D CA 0.269 54.212 54.000 -0.094 0.000 0.866 123 D CB 1.304 41.839 40.800 -0.441 0.000 1.101 123 D HN 0.510 nan 8.370 nan 0.000 0.476 124 T N 1.074 115.766 114.554 0.230 0.000 3.105 124 T HA 0.126 4.476 4.350 -0.000 0.000 0.253 124 T C 0.103 174.975 174.700 0.286 0.000 1.047 124 T CA -0.333 61.922 62.100 0.258 0.000 0.944 124 T CB -0.246 68.767 68.868 0.242 0.000 1.016 124 T HN 0.323 nan 8.240 nan 0.000 0.544 125 Y N 0.910 121.313 120.300 0.172 0.000 2.433 125 Y HA 0.582 5.132 4.550 -0.000 0.000 0.337 125 Y C -0.695 175.329 175.900 0.207 0.000 1.026 125 Y CA -1.332 56.866 58.100 0.163 0.000 1.037 125 Y CB 2.292 40.831 38.460 0.132 0.000 1.245 125 Y HN 0.028 nan 8.280 nan 0.000 0.443 126 S N 4.622 120.141 115.700 -0.303 0.000 2.422 126 S HA 0.314 4.783 4.470 -0.000 0.000 0.283 126 S C -0.989 173.624 174.600 0.020 0.000 1.163 126 S CA -0.404 57.744 58.200 -0.086 0.000 1.054 126 S CB -0.592 62.510 63.200 -0.164 0.000 0.967 126 S HN 0.643 nan 8.310 nan 0.000 0.499 127 N N 2.713 121.559 118.700 0.243 0.000 2.485 127 N HA 0.223 4.963 4.740 -0.000 0.000 0.243 127 N C 0.964 176.537 175.510 0.105 0.000 0.987 127 N CA -0.326 52.877 53.050 0.256 0.000 0.940 127 N CB 1.590 40.321 38.487 0.407 0.000 1.122 127 N HN 0.564 nan 8.380 nan 0.000 0.509 128 S N 1.476 117.195 115.700 0.033 0.000 2.399 128 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 128 S C 1.480 176.038 174.600 -0.069 0.000 1.022 128 S CA 0.762 58.955 58.200 -0.011 0.000 0.983 128 S CB -0.209 62.982 63.200 -0.015 0.000 0.803 128 S HN 0.712 nan 8.310 nan 0.000 0.480 129 E N 0.907 120.990 120.200 -0.195 0.000 2.265 129 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 129 E C 0.369 176.747 176.600 -0.371 0.000 0.996 129 E CA 1.051 57.236 56.400 -0.359 0.000 0.832 129 E CB -0.502 28.838 29.700 -0.600 0.000 0.756 129 E HN 0.754 nan 8.360 nan 0.000 0.491 130 Y N 0.887 121.221 120.300 0.057 0.000 2.636 130 Y HA 0.291 4.841 4.550 -0.000 0.000 0.260 130 Y C -0.004 175.924 175.900 0.046 0.000 1.177 130 Y CA -1.036 57.098 58.100 0.057 0.000 1.209 130 Y CB -0.101 38.406 38.460 0.078 0.000 1.166 130 Y HN -0.107 nan 8.280 nan 0.000 0.531 131 N N 0.879 119.648 118.700 0.116 0.000 2.740 131 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 131 N C -1.017 174.524 175.510 0.052 0.000 1.062 131 N CA 0.989 54.078 53.050 0.066 0.000 0.704 131 N CB -1.004 37.518 38.487 0.058 0.000 0.968 131 N HN 0.377 nan 8.380 nan 0.000 0.547 132 D N 0.627 121.069 120.400 0.070 0.000 2.399 132 D HA 0.278 4.918 4.640 -0.000 0.000 0.241 132 D C -1.811 174.420 176.300 -0.116 0.000 1.133 132 D CA -0.795 53.206 54.000 0.003 0.000 0.890 132 D CB 0.537 41.409 40.800 0.120 0.000 1.201 132 D HN 0.120 nan 8.370 nan 0.000 0.432 133 P HA 0.145 nan 4.420 nan 0.000 0.274 133 P C -1.960 175.256 177.300 -0.139 0.000 1.246 133 P CA -0.986 61.978 63.100 -0.227 0.000 0.795 133 P CB 0.313 31.814 31.700 -0.332 0.000 1.006 134 P HA -0.042 nan 4.420 nan 0.000 0.242 134 P C -0.087 177.203 177.300 -0.016 0.000 1.197 134 P CA 0.957 64.031 63.100 -0.045 0.000 0.765 134 P CB -0.044 31.638 31.700 -0.031 0.000 0.936 135 T N -4.248 110.320 114.554 0.024 0.000 2.838 135 T HA 0.348 4.697 4.350 -0.000 0.000 0.292 135 T C -0.560 174.292 174.700 0.254 0.000 1.113 135 T CA -0.876 61.279 62.100 0.092 0.000 1.008 135 T CB 1.121 70.040 68.868 0.085 0.000 1.259 135 T HN -0.299 nan 8.240 nan 0.000 0.520 136 D N 2.104 122.650 120.400 0.243 0.000 2.449 136 D HA 0.299 4.939 4.640 -0.000 0.000 0.236 136 D C 0.349 176.971 176.300 0.536 0.000 1.149 136 D CA 0.851 55.062 54.000 0.352 0.000 0.878 136 D CB 0.195 41.097 40.800 0.170 0.000 1.198 136 D HN 0.818 nan 8.370 nan 0.000 0.446 137 H N -2.535 116.790 119.070 0.426 0.000 2.981 137 H HA 0.520 5.076 4.556 -0.000 0.000 0.327 137 H C -1.571 173.931 175.328 0.290 0.000 1.342 137 H CA -0.976 55.300 56.048 0.381 0.000 1.123 137 H CB 0.150 30.037 29.762 0.208 0.000 1.851 137 H HN 0.082 nan 8.280 nan 0.000 0.531 138 V N 0.515 120.529 119.914 0.167 0.000 2.448 138 V HA 0.685 4.805 4.120 -0.000 0.000 0.295 138 V C 0.436 176.525 176.094 -0.009 0.000 1.025 138 V CA 0.052 62.267 62.300 -0.142 0.000 0.859 138 V CB 1.337 33.039 31.823 -0.202 0.000 0.988 138 V HN 1.063 nan 8.190 nan 0.000 0.431 139 G N 4.275 113.025 108.800 -0.083 0.000 2.612 139 G HA2 0.687 4.647 3.960 -0.000 0.000 0.298 139 G HA3 0.687 4.647 3.960 -0.000 0.000 0.298 139 G C -1.337 173.555 174.900 -0.014 0.000 1.336 139 G CA -0.632 44.489 45.100 0.034 0.000 0.953 139 G HN 0.405 nan 8.290 nan 0.000 0.482 140 I N 2.104 122.695 120.570 0.034 0.000 2.304 140 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 140 I C -0.753 175.397 176.117 0.055 0.000 1.018 140 I CA -0.855 60.475 61.300 0.051 0.000 1.260 140 I CB 1.134 39.175 38.000 0.068 0.000 1.390 140 I HN 0.296 nan 8.210 nan 0.000 0.475 141 D N 6.098 126.541 120.400 0.071 0.000 2.168 141 D HA 0.420 5.060 4.640 -0.000 0.000 0.246 141 D C -0.321 175.964 176.300 -0.025 0.000 1.050 141 D CA -0.232 53.804 54.000 0.060 0.000 0.857 141 D CB 2.996 43.910 40.800 0.190 0.000 1.169 141 D HN 0.093 nan 8.370 nan 0.000 0.453 142 V N 3.682 123.521 119.914 -0.126 0.000 2.380 142 V HA 0.185 4.305 4.120 -0.000 0.000 0.272 142 V C 0.095 175.983 176.094 -0.344 0.000 1.011 142 V CA -0.809 61.371 62.300 -0.199 0.000 0.826 142 V CB 0.317 32.085 31.823 -0.092 0.000 1.040 142 V HN 0.571 nan 8.190 nan 0.000 0.441 143 N N 1.612 119.882 118.700 -0.715 0.000 2.776 143 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 143 N C -0.060 175.122 175.510 -0.547 0.000 1.112 143 N CA 1.516 54.120 53.050 -0.744 0.000 0.733 143 N CB -0.701 37.596 38.487 -0.317 0.000 1.097 143 N HN 0.854 nan 8.380 nan 0.000 0.558 144 S N -1.504 113.879 115.700 -0.528 0.000 2.608 144 S HA 0.307 4.776 4.470 -0.000 0.000 0.285 144 S C 0.492 175.122 174.600 0.049 0.000 1.108 144 S CA -0.177 57.957 58.200 -0.110 0.000 0.858 144 S CB 0.915 64.070 63.200 -0.075 0.000 1.077 144 S HN 0.353 nan 8.310 nan 0.000 0.450 145 V N 0.140 120.079 119.914 0.043 0.000 3.573 145 V HA 0.359 4.479 4.120 -0.000 0.000 0.270 145 V C 0.640 176.743 176.094 0.015 0.000 1.221 145 V CA 0.966 63.253 62.300 -0.023 0.000 1.163 145 V CB -0.443 31.198 31.823 -0.304 0.000 0.847 145 V HN 0.762 nan 8.190 nan 0.000 0.468 146 D N 2.107 122.536 120.400 0.048 0.000 2.522 146 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 146 D C 0.178 176.516 176.300 0.064 0.000 1.149 146 D CA 0.214 54.272 54.000 0.096 0.000 0.981 146 D CB 0.448 41.308 40.800 0.101 0.000 1.041 146 D HN 0.433 nan 8.370 nan 0.000 0.518 147 S N 1.309 117.058 115.700 0.082 0.000 2.599 147 S HA -0.057 4.413 4.470 -0.000 0.000 0.303 147 S C 1.894 176.522 174.600 0.048 0.000 1.267 147 S CA -0.592 57.650 58.200 0.071 0.000 1.055 147 S CB 1.527 64.790 63.200 0.106 0.000 0.790 147 S HN 0.325 nan 8.310 nan 0.000 0.500 148 V N 2.779 122.714 119.914 0.036 0.000 2.453 148 V HA 0.002 4.122 4.120 -0.000 0.000 0.247 148 V C 1.019 177.134 176.094 0.034 0.000 1.048 148 V CA 1.552 63.868 62.300 0.027 0.000 1.049 148 V CB -0.404 31.432 31.823 0.021 0.000 0.672 148 V HN 0.792 nan 8.190 nan 0.000 0.457 149 K N -0.016 120.411 120.400 0.045 0.000 2.542 149 K HA 0.456 4.776 4.320 -0.000 0.000 0.259 149 K C -1.041 175.600 176.600 0.067 0.000 0.932 149 K CA -0.255 56.061 56.287 0.049 0.000 0.820 149 K CB 2.363 34.891 32.500 0.046 0.000 1.345 149 K HN 0.252 nan 8.250 nan 0.000 0.432 150 T N -1.215 113.383 114.554 0.073 0.000 2.901 150 T HA 0.652 5.002 4.350 -0.000 0.000 0.293 150 T C -1.249 173.516 174.700 0.108 0.000 1.084 150 T CA -0.796 61.372 62.100 0.114 0.000 1.008 150 T CB 1.750 70.690 68.868 0.121 0.000 1.170 150 T HN 0.346 nan 8.240 nan 0.000 0.509 151 V N 1.418 121.425 119.914 0.154 0.000 2.808 151 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 151 V C -2.987 173.248 176.094 0.234 0.000 1.099 151 V CA -2.422 59.970 62.300 0.153 0.000 0.920 151 V CB 2.133 34.034 31.823 0.130 0.000 1.014 151 V HN 0.862 nan 8.190 nan 0.000 0.425 152 P HA 0.216 nan 4.420 nan 0.000 0.266 152 P C -1.536 175.984 177.300 0.366 0.000 1.195 152 P CA 0.517 63.769 63.100 0.252 0.000 0.768 152 P CB 0.278 32.073 31.700 0.158 0.000 0.838 153 W N 3.379 124.775 121.300 0.160 0.000 3.038 153 W HA 0.555 5.216 4.660 0.001 0.000 0.347 153 W C -1.742 174.862 176.519 0.141 0.000 1.219 153 W CA -0.547 56.893 57.345 0.158 0.000 1.142 153 W CB 1.386 30.968 29.460 0.204 0.000 1.484 153 W HN 0.193 nan 8.180 nan 0.000 0.586 154 N N 1.562 119.790 118.700 -0.787 0.000 2.430 154 N HA 0.368 5.108 4.740 -0.000 0.000 0.290 154 N C -1.969 172.784 175.510 -1.262 0.000 1.063 154 N CA -0.306 52.319 53.050 -0.707 0.000 0.883 154 N CB 2.191 40.475 38.487 -0.340 0.000 1.465 154 N HN 0.313 nan 8.380 nan 0.000 0.493 155 S N 2.760 117.900 115.700 -0.933 0.000 2.430 155 S HA 0.448 4.918 4.470 -0.000 0.000 0.289 155 S C -0.794 173.626 174.600 -0.300 0.000 1.143 155 S CA -0.501 57.262 58.200 -0.728 0.000 1.067 155 S CB 0.118 63.115 63.200 -0.338 0.000 0.964 155 S HN 0.353 nan 8.310 nan 0.000 0.485 156 V N 5.527 125.319 119.914 -0.203 0.000 2.333 156 V HA 0.324 4.444 4.120 -0.000 0.000 0.274 156 V C 0.637 176.712 176.094 -0.033 0.000 1.028 156 V CA -0.681 61.559 62.300 -0.100 0.000 0.851 156 V CB 1.165 32.936 31.823 -0.086 0.000 1.000 156 V HN 0.951 nan 8.190 nan 0.000 0.456 157 S N 4.574 120.262 115.700 -0.021 0.000 2.575 157 S HA 0.302 4.771 4.470 -0.000 0.000 0.295 157 S C 1.456 176.059 174.600 0.005 0.000 1.267 157 S CA 0.968 59.169 58.200 0.001 0.000 1.074 157 S CB -0.136 63.065 63.200 0.000 0.000 0.829 157 S HN 1.950 nan 8.310 nan 0.000 0.497 158 G N 2.861 111.671 108.800 0.017 0.000 2.184 158 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.264 158 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.264 158 G C 0.212 175.118 174.900 0.011 0.000 0.975 158 G CA 0.179 45.289 45.100 0.015 0.000 0.642 158 G HN 1.526 nan 8.290 nan 0.000 0.536 159 A N -0.043 122.783 122.820 0.009 0.000 2.309 159 A HA 0.742 5.061 4.320 -0.000 0.000 0.298 159 A C 0.372 177.941 177.584 -0.025 0.000 1.165 159 A CA -0.077 51.954 52.037 -0.009 0.000 0.821 159 A CB 1.401 20.390 19.000 -0.019 0.000 1.102 159 A HN 1.069 nan 8.150 nan 0.000 0.500 160 V N 3.585 123.469 119.914 -0.051 0.000 2.461 160 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 160 V C 0.030 176.010 176.094 -0.189 0.000 1.047 160 V CA -0.133 62.105 62.300 -0.102 0.000 0.955 160 V CB 0.991 32.776 31.823 -0.064 0.000 0.988 160 V HN 0.599 nan 8.190 nan 0.000 0.471 161 V N 5.647 125.316 119.914 -0.408 0.000 2.513 161 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 161 V C -0.058 175.692 176.094 -0.574 0.000 1.035 161 V CA -1.050 60.936 62.300 -0.523 0.000 0.889 161 V CB 1.866 33.194 31.823 -0.825 0.000 0.988 161 V HN 0.803 nan 8.190 nan 0.000 0.440 162 K N 2.812 122.993 120.400 -0.366 0.000 2.221 162 K HA 0.807 5.127 4.320 -0.000 0.000 0.258 162 K C -1.375 175.008 176.600 -0.361 0.000 0.944 162 K CA -0.632 55.464 56.287 -0.319 0.000 0.823 162 K CB 2.325 34.719 32.500 -0.178 0.000 1.113 162 K HN 0.445 nan 8.250 nan 0.000 0.431 163 V N 1.794 121.394 119.914 -0.523 0.000 2.735 163 V HA 0.419 4.539 4.120 -0.000 0.000 0.310 163 V C -0.541 175.289 176.094 -0.440 0.000 1.061 163 V CA -0.731 61.251 62.300 -0.531 0.000 0.913 163 V CB 2.234 33.530 31.823 -0.879 0.000 1.005 163 V HN 0.786 nan 8.190 nan 0.000 0.428 164 T N 3.320 117.755 114.554 -0.198 0.000 2.861 164 T HA 0.689 5.039 4.350 -0.000 0.000 0.287 164 T C -0.867 173.832 174.700 -0.001 0.000 1.003 164 T CA -0.405 61.642 62.100 -0.090 0.000 0.977 164 T CB 1.794 70.630 68.868 -0.053 0.000 0.996 164 T HN 0.389 nan 8.240 nan 0.000 0.448 165 V N 4.492 124.448 119.914 0.071 0.000 2.588 165 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 165 V C -0.612 175.547 176.094 0.109 0.000 1.042 165 V CA -0.810 61.582 62.300 0.153 0.000 0.877 165 V CB 1.815 33.825 31.823 0.312 0.000 0.996 165 V HN 0.787 nan 8.190 nan 0.000 0.425 166 I N 4.365 124.954 120.570 0.031 0.000 2.465 166 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 166 I C -1.538 174.480 176.117 -0.165 0.000 1.014 166 I CA -0.798 60.451 61.300 -0.086 0.000 1.093 166 I CB 2.098 40.052 38.000 -0.077 0.000 1.267 166 I HN 0.641 nan 8.210 nan 0.000 0.431 167 Y N 5.109 125.065 120.300 -0.572 0.000 2.326 167 Y HA 0.356 4.906 4.550 -0.000 0.000 0.331 167 Y C -0.731 174.958 175.900 -0.351 0.000 0.962 167 Y CA -1.003 56.750 58.100 -0.578 0.000 1.167 167 Y CB 1.279 39.028 38.460 -1.185 0.000 1.148 167 Y HN 0.529 nan 8.280 nan 0.000 0.463 168 D N 3.252 123.208 120.400 -0.740 0.000 2.396 168 D HA 0.150 4.790 4.640 -0.000 0.000 0.225 168 D C 0.902 176.807 176.300 -0.658 0.000 1.121 168 D CA 0.233 53.920 54.000 -0.522 0.000 0.853 168 D CB 1.206 41.814 40.800 -0.320 0.000 1.043 168 D HN 0.578 nan 8.370 nan 0.000 0.500 169 S N 1.939 117.400 115.700 -0.398 0.000 2.383 169 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 169 S C 1.765 176.282 174.600 -0.139 0.000 1.030 169 S CA 1.206 59.292 58.200 -0.190 0.000 1.002 169 S CB -0.335 62.884 63.200 0.031 0.000 0.829 169 S HN 0.393 nan 8.310 nan 0.000 0.467 170 S N 2.273 117.893 115.700 -0.132 0.000 2.348 170 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 170 S C 2.260 176.800 174.600 -0.100 0.000 1.033 170 S CA 1.741 59.889 58.200 -0.088 0.000 1.010 170 S CB -1.183 61.971 63.200 -0.078 0.000 0.891 170 S HN 0.931 nan 8.310 nan 0.000 0.442 171 T N -0.905 113.562 114.554 -0.145 0.000 3.100 171 T HA 0.247 4.597 4.350 -0.000 0.000 0.253 171 T C 0.399 175.013 174.700 -0.144 0.000 1.118 171 T CA 0.061 62.086 62.100 -0.125 0.000 1.058 171 T CB -0.505 68.290 68.868 -0.121 0.000 0.953 171 T HN 0.370 nan 8.240 nan 0.000 0.515 172 K N 1.236 121.493 120.400 -0.239 0.000 3.035 172 K HA -0.127 4.193 4.320 -0.000 0.000 0.262 172 K C -0.743 175.764 176.600 -0.156 0.000 1.024 172 K CA 0.642 56.809 56.287 -0.199 0.000 0.748 172 K CB -2.368 30.142 32.500 0.017 0.000 1.247 172 K HN 0.455 nan 8.250 nan 0.000 0.482 173 T N 1.174 115.529 114.554 -0.330 0.000 2.771 173 T HA 0.440 4.790 4.350 -0.000 0.000 0.281 173 T C -0.428 174.224 174.700 -0.079 0.000 0.982 173 T CA -0.716 61.303 62.100 -0.135 0.000 0.978 173 T CB 1.267 70.063 68.868 -0.119 0.000 0.930 173 T HN 0.184 nan 8.240 nan 0.000 0.447 174 L N 4.679 125.996 121.223 0.157 0.000 2.262 174 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 174 L C -0.155 176.794 176.870 0.132 0.000 1.035 174 L CA -0.054 54.938 54.840 0.253 0.000 0.820 174 L CB 0.702 42.961 42.059 0.334 0.000 1.204 174 L HN 0.694 nan 8.230 nan 0.000 0.424 175 S N 3.990 119.743 115.700 0.089 0.000 2.502 175 S HA 0.871 5.341 4.470 -0.000 0.000 0.304 175 S C -0.671 173.979 174.600 0.083 0.000 1.097 175 S CA -0.816 57.423 58.200 0.065 0.000 1.045 175 S CB 1.755 64.968 63.200 0.022 0.000 1.019 175 S HN 0.325 nan 8.310 nan 0.000 0.481 176 V N 1.249 121.215 119.914 0.086 0.000 2.715 176 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 176 V C -0.061 176.070 176.094 0.062 0.000 1.054 176 V CA -0.812 61.544 62.300 0.094 0.000 0.928 176 V CB 1.708 33.605 31.823 0.122 0.000 1.007 176 V HN 1.207 nan 8.190 nan 0.000 0.437 177 A N 3.477 126.323 122.820 0.043 0.000 2.332 177 A HA 0.800 5.120 4.320 -0.000 0.000 0.300 177 A C -1.022 176.565 177.584 0.004 0.000 1.153 177 A CA -0.475 51.576 52.037 0.023 0.000 0.764 177 A CB 1.415 20.418 19.000 0.003 0.000 1.174 177 A HN 0.673 nan 8.150 nan 0.000 0.467 178 V N 2.587 122.518 119.914 0.028 0.000 2.347 178 V HA 0.402 4.522 4.120 -0.000 0.000 0.280 178 V C 0.173 176.290 176.094 0.039 0.000 1.021 178 V CA -0.284 62.023 62.300 0.012 0.000 0.847 178 V CB 1.422 33.261 31.823 0.027 0.000 0.990 178 V HN 0.834 nan 8.190 nan 0.000 0.444 179 T N 5.260 119.805 114.554 -0.016 0.000 2.891 179 T HA 0.282 4.632 4.350 -0.000 0.000 0.315 179 T C 0.397 175.107 174.700 0.016 0.000 1.054 179 T CA -0.326 61.775 62.100 0.002 0.000 0.958 179 T CB -0.098 68.750 68.868 -0.034 0.000 1.008 179 T HN 0.667 nan 8.240 nan 0.000 0.521 180 N N 1.781 120.537 118.700 0.093 0.000 2.235 180 N HA 0.043 4.783 4.740 -0.000 0.000 0.231 180 N C 1.285 176.808 175.510 0.022 0.000 1.330 180 N CA -0.323 52.787 53.050 0.099 0.000 0.898 180 N CB 0.353 38.919 38.487 0.130 0.000 1.151 180 N HN 0.490 nan 8.380 nan 0.000 0.472 181 D N -0.605 119.798 120.400 0.005 0.000 2.117 181 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 181 D C 0.764 177.060 176.300 -0.007 0.000 0.982 181 D CA 1.145 55.137 54.000 -0.013 0.000 0.828 181 D CB -0.204 40.584 40.800 -0.021 0.000 0.967 181 D HN 0.707 nan 8.370 nan 0.000 0.464 182 N N -1.634 117.065 118.700 -0.001 0.000 2.501 182 N HA 0.059 4.799 4.740 -0.000 0.000 0.195 182 N C 1.291 176.804 175.510 0.006 0.000 1.213 182 N CA 0.530 53.580 53.050 0.001 0.000 0.864 182 N CB 0.496 38.983 38.487 0.000 0.000 0.999 182 N HN 0.246 nan 8.380 nan 0.000 0.454 183 G N 0.533 109.339 108.800 0.009 0.000 2.299 183 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 183 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 183 G C -0.370 174.544 174.900 0.022 0.000 1.027 183 G CA 0.158 45.264 45.100 0.010 0.000 0.619 183 G HN 0.474 nan 8.290 nan 0.000 0.513 184 D N 1.184 121.603 120.400 0.033 0.000 2.423 184 D HA 0.489 5.129 4.640 -0.000 0.000 0.238 184 D C 1.048 177.390 176.300 0.069 0.000 1.142 184 D CA 0.856 54.885 54.000 0.049 0.000 0.884 184 D CB 0.823 41.656 40.800 0.055 0.000 1.199 184 D HN 0.905 nan 8.370 nan 0.000 0.438 185 I N -2.319 118.293 120.570 0.071 0.000 2.603 185 I HA 0.615 4.785 4.170 -0.000 0.000 0.300 185 I C -0.745 175.437 176.117 0.108 0.000 1.017 185 I CA -0.630 60.719 61.300 0.081 0.000 1.098 185 I CB 2.342 40.371 38.000 0.048 0.000 1.279 185 I HN 0.022 nan 8.210 nan 0.000 0.437 186 T N 3.242 117.873 114.554 0.130 0.000 2.824 186 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 186 T C -0.183 174.573 174.700 0.095 0.000 0.993 186 T CA -0.550 61.636 62.100 0.144 0.000 0.967 186 T CB 1.624 70.635 68.868 0.238 0.000 0.960 186 T HN 0.891 nan 8.240 nan 0.000 0.441 187 T N 0.533 115.136 114.554 0.081 0.000 2.916 187 T HA 0.855 5.205 4.350 -0.000 0.000 0.292 187 T C -0.728 174.010 174.700 0.063 0.000 1.055 187 T CA -0.920 61.218 62.100 0.062 0.000 1.009 187 T CB 1.648 70.545 68.868 0.048 0.000 1.118 187 T HN 0.676 nan 8.240 nan 0.000 0.497 188 I N 0.677 121.281 120.570 0.057 0.000 2.743 188 I HA 0.676 4.846 4.170 -0.000 0.000 0.292 188 I C -1.661 174.491 176.117 0.057 0.000 1.343 188 I CA -0.778 60.555 61.300 0.056 0.000 1.038 188 I CB 1.575 39.606 38.000 0.053 0.000 1.311 188 I HN 1.184 nan 8.210 nan 0.000 0.426 189 A N 5.367 128.218 122.820 0.052 0.000 2.454 189 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 189 A C -1.408 176.209 177.584 0.055 0.000 1.079 189 A CA -0.452 51.618 52.037 0.054 0.000 0.731 189 A CB 2.046 21.067 19.000 0.036 0.000 1.299 189 A HN 0.622 nan 8.150 nan 0.000 0.413 190 Q N 0.514 120.355 119.800 0.068 0.000 2.386 190 Q HA 0.497 4.837 4.340 -0.000 0.000 0.274 190 Q C -2.132 173.916 176.000 0.080 0.000 1.011 190 Q CA -0.397 55.446 55.803 0.066 0.000 0.867 190 Q CB 2.026 30.807 28.738 0.072 0.000 1.409 190 Q HN 0.722 nan 8.270 nan 0.000 0.395 191 V N 4.007 123.957 119.914 0.059 0.000 2.427 191 V HA 0.500 4.620 4.120 -0.000 0.000 0.268 191 V C -0.581 175.567 176.094 0.091 0.000 1.046 191 V CA -0.177 62.162 62.300 0.065 0.000 0.970 191 V CB 1.089 32.929 31.823 0.029 0.000 1.001 191 V HN 0.623 nan 8.190 nan 0.000 0.476 192 V N 4.413 124.424 119.914 0.161 0.000 2.483 192 V HA 0.351 4.471 4.120 -0.000 0.000 0.297 192 V C -0.260 175.940 176.094 0.177 0.000 1.027 192 V CA -0.809 61.577 62.300 0.144 0.000 0.855 192 V CB 2.045 33.954 31.823 0.143 0.000 0.995 192 V HN 0.774 nan 8.190 nan 0.000 0.424 193 D N 4.136 124.588 120.400 0.086 0.000 2.453 193 D HA 0.256 4.896 4.640 -0.000 0.000 0.223 193 D C 1.105 177.415 176.300 0.016 0.000 1.183 193 D CA 0.070 54.106 54.000 0.060 0.000 0.933 193 D CB 1.022 41.819 40.800 -0.006 0.000 1.038 193 D HN 0.474 nan 8.370 nan 0.000 0.513 194 L N 3.077 124.332 121.223 0.054 0.000 2.079 194 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 194 L C 2.423 179.222 176.870 -0.118 0.000 1.081 194 L CA 1.035 55.870 54.840 -0.009 0.000 0.752 194 L CB -0.209 41.852 42.059 0.004 0.000 0.896 194 L HN 0.346 nan 8.230 nan 0.000 0.433 195 K N 0.362 120.579 120.400 -0.305 0.000 2.103 195 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 195 K C 1.931 178.157 176.600 -0.624 0.000 1.048 195 K CA 1.440 57.196 56.287 -0.885 0.000 0.930 195 K CB -0.050 31.957 32.500 -0.822 0.000 0.716 195 K HN 0.295 nan 8.250 nan 0.000 0.444 196 A N 0.143 122.782 122.820 -0.303 0.000 2.169 196 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 196 A C 1.446 178.981 177.584 -0.083 0.000 1.153 196 A CA 0.653 52.581 52.037 -0.182 0.000 0.756 196 A CB 0.093 19.018 19.000 -0.125 0.000 0.813 196 A HN 0.113 nan 8.150 nan 0.000 0.471 197 K N -1.139 119.234 120.400 -0.045 0.000 2.365 197 K HA 0.413 4.733 4.320 -0.000 0.000 0.195 197 K C 0.105 176.795 176.600 0.150 0.000 1.079 197 K CA 0.341 56.644 56.287 0.026 0.000 0.979 197 K CB 0.227 32.725 32.500 -0.003 0.000 0.929 197 K HN 0.406 nan 8.250 nan 0.000 0.523 198 L N 1.743 123.057 121.223 0.151 0.000 2.283 198 L HA 0.432 4.772 4.340 -0.000 0.000 0.259 198 L C -2.395 174.725 176.870 0.416 0.000 1.027 198 L CA -2.235 52.733 54.840 0.213 0.000 0.828 198 L CB 2.301 44.414 42.059 0.090 0.000 1.380 198 L HN -0.131 nan 8.230 nan 0.000 0.425 199 P HA 0.168 nan 4.420 nan 0.000 0.278 199 P C -0.263 177.090 177.300 0.088 0.000 1.266 199 P CA -0.387 62.910 63.100 0.328 0.000 0.807 199 P CB 0.890 32.657 31.700 0.112 0.000 1.094 200 E N -0.116 119.741 120.200 -0.571 0.000 2.130 200 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 200 E C 0.342 176.615 176.600 -0.545 0.000 0.998 200 E CA 1.359 56.996 56.400 -1.272 0.000 0.806 200 E CB -0.077 28.973 29.700 -1.083 0.000 0.738 200 E HN 0.331 nan 8.360 nan 0.000 0.459 201 R N 0.133 120.462 120.500 -0.285 0.000 2.445 201 R HA 0.315 4.655 4.340 -0.000 0.000 0.308 201 R C -0.682 175.549 176.300 -0.115 0.000 0.961 201 R CA -0.416 55.591 56.100 -0.155 0.000 0.862 201 R CB 1.834 32.059 30.300 -0.124 0.000 1.144 201 R HN -0.063 nan 8.270 nan 0.000 0.447 202 V N -1.482 118.376 119.914 -0.094 0.000 3.160 202 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 202 V C -0.950 175.048 176.094 -0.161 0.000 1.181 202 V CA -1.115 61.082 62.300 -0.171 0.000 1.047 202 V CB 2.525 34.185 31.823 -0.272 0.000 1.068 202 V HN 0.577 nan 8.190 nan 0.000 0.441 203 K N 0.953 121.177 120.400 -0.293 0.000 2.378 203 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 203 K C -1.898 174.391 176.600 -0.518 0.000 0.931 203 K CA -0.342 55.803 56.287 -0.237 0.000 0.794 203 K CB 2.212 34.587 32.500 -0.209 0.000 1.181 203 K HN 0.596 nan 8.250 nan 0.000 0.425 204 F N 0.492 120.204 119.950 -0.396 0.000 2.397 204 F HA 0.674 5.201 4.527 -0.000 0.000 0.331 204 F C 1.032 176.461 175.800 -0.619 0.000 1.090 204 F CA 0.005 57.652 58.000 -0.589 0.000 1.065 204 F CB 2.016 40.801 39.000 -0.360 0.000 1.184 204 F HN 0.666 nan 8.300 nan 0.000 0.499 205 G N 0.873 109.061 108.800 -1.020 0.000 2.427 205 G HA2 0.548 4.508 3.960 -0.000 0.000 0.306 205 G HA3 0.548 4.508 3.960 -0.000 0.000 0.306 205 G C -2.190 171.976 174.900 -1.223 0.000 1.280 205 G CA -0.776 43.703 45.100 -1.034 0.000 0.837 205 G HN 0.277 nan 8.290 nan 0.000 0.482 206 F N -0.179 119.602 119.950 -0.282 0.000 2.593 206 F HA 0.874 5.401 4.527 0.000 0.000 0.320 206 F C 0.508 176.324 175.800 0.027 0.000 1.060 206 F CA -0.799 57.127 58.000 -0.124 0.000 0.940 206 F CB 2.644 41.460 39.000 -0.306 0.000 1.268 206 F HN 0.570 nan 8.300 nan 0.000 0.475 207 S N 0.679 116.442 115.700 0.105 0.000 2.533 207 S HA 0.898 5.368 4.470 -0.000 0.000 0.271 207 S C -1.615 172.857 174.600 -0.213 0.000 1.143 207 S CA -0.274 57.849 58.200 -0.128 0.000 0.891 207 S CB 1.368 64.322 63.200 -0.410 0.000 1.105 207 S HN 1.140 nan 8.310 nan 0.000 0.468 208 A N 2.031 124.680 122.820 -0.286 0.000 2.556 208 A HA 0.983 5.303 4.320 -0.000 0.000 0.294 208 A C -0.528 176.815 177.584 -0.401 0.000 1.091 208 A CA -0.273 51.476 52.037 -0.480 0.000 0.704 208 A CB 1.554 20.103 19.000 -0.753 0.000 1.300 208 A HN 1.847 nan 8.150 nan 0.000 0.406 209 S N -0.813 114.638 115.700 -0.415 0.000 2.615 209 S HA 0.933 5.403 4.470 -0.000 0.000 0.269 209 S C -0.238 174.293 174.600 -0.116 0.000 1.161 209 S CA -0.166 57.901 58.200 -0.221 0.000 0.817 209 S CB 1.180 64.269 63.200 -0.184 0.000 1.131 209 S HN 2.332 nan 8.310 nan 0.000 0.467 210 G N -0.029 108.724 108.800 -0.078 0.000 2.727 210 G HA2 0.758 4.718 3.960 -0.000 0.000 0.289 210 G HA3 0.758 4.718 3.960 -0.000 0.000 0.289 210 G C -0.594 174.259 174.900 -0.078 0.000 1.418 210 G CA -0.135 44.932 45.100 -0.054 0.000 0.818 210 G HN 1.502 nan 8.290 nan 0.000 0.486 211 S N -1.286 114.361 115.700 -0.089 0.000 2.894 211 S HA 0.519 4.989 4.470 -0.000 0.000 0.298 211 S C 1.375 175.933 174.600 -0.070 0.000 1.054 211 S CA -0.164 57.990 58.200 -0.077 0.000 0.903 211 S CB 0.738 63.883 63.200 -0.091 0.000 1.356 211 S HN 0.822 nan 8.310 nan 0.000 0.626 212 L N 0.293 121.495 121.223 -0.036 0.000 2.068 212 L HA 0.276 4.616 4.340 -0.000 0.000 0.204 212 L C 2.030 178.937 176.870 0.061 0.000 1.076 212 L CA 1.794 56.635 54.840 0.001 0.000 0.753 212 L CB -0.905 41.164 42.059 0.018 0.000 0.910 212 L HN 0.873 nan 8.230 nan 0.000 0.439 213 G N -1.238 107.603 108.800 0.069 0.000 2.833 213 G HA2 0.143 4.103 3.960 -0.000 0.000 0.210 213 G HA3 0.143 4.103 3.960 -0.000 0.000 0.210 213 G C 0.663 175.670 174.900 0.177 0.000 1.139 213 G CA 0.386 45.594 45.100 0.180 0.000 0.771 213 G HN 0.457 nan 8.290 nan 0.000 0.535 214 G N 0.466 109.270 108.800 0.007 0.000 2.347 214 G HA2 0.629 4.589 3.960 -0.000 0.000 0.314 214 G HA3 0.629 4.589 3.960 -0.000 0.000 0.314 214 G C -0.553 174.302 174.900 -0.075 0.000 1.126 214 G CA -0.621 44.462 45.100 -0.028 0.000 0.929 214 G HN 0.255 nan 8.290 nan 0.000 0.441 215 R N 1.425 121.882 120.500 -0.071 0.000 2.643 215 R HA 0.547 4.887 4.340 -0.000 0.000 0.269 215 R C -0.801 175.452 176.300 -0.078 0.000 1.037 215 R CA -0.872 55.130 56.100 -0.162 0.000 0.894 215 R CB 2.362 32.346 30.300 -0.527 0.000 1.238 215 R HN 0.804 nan 8.270 nan 0.000 0.459 216 Q N 1.268 121.005 119.800 -0.106 0.000 2.738 216 Q HA 0.449 4.789 4.340 -0.000 0.000 0.301 216 Q C -1.308 174.520 176.000 -0.287 0.000 0.901 216 Q CA -0.989 54.711 55.803 -0.173 0.000 0.756 216 Q CB 1.189 29.805 28.738 -0.203 0.000 1.463 216 Q HN 0.478 nan 8.270 nan 0.000 0.432 217 I N 1.767 122.187 120.570 -0.251 0.000 2.352 217 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 217 I C -0.847 175.095 176.117 -0.291 0.000 1.036 217 I CA -0.475 60.716 61.300 -0.182 0.000 1.336 217 I CB 0.467 38.429 38.000 -0.063 0.000 1.407 217 I HN 0.505 nan 8.210 nan 0.000 0.497 218 H N 6.736 125.809 119.070 0.005 0.000 2.551 218 H HA 0.616 5.173 4.556 0.000 0.000 0.321 218 H C -0.851 174.474 175.328 -0.006 0.000 1.028 218 H CA -0.460 55.584 56.048 -0.006 0.000 1.215 218 H CB 1.131 30.866 29.762 -0.045 0.000 1.414 218 H HN 0.381 nan 8.280 nan 0.000 0.480 219 L N 4.005 125.301 121.223 0.122 0.000 2.386 219 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 219 L C -0.802 176.115 176.870 0.078 0.000 0.993 219 L CA -0.974 53.918 54.840 0.087 0.000 0.819 219 L CB 2.131 44.248 42.059 0.097 0.000 1.294 219 L HN 0.509 nan 8.230 nan 0.000 0.414 220 I N 2.550 123.120 120.570 -0.001 0.000 2.339 220 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 220 I C 0.826 177.062 176.117 0.198 0.000 0.994 220 I CA -0.122 61.144 61.300 -0.057 0.000 1.191 220 I CB 1.588 39.336 38.000 -0.419 0.000 1.343 220 I HN 0.713 nan 8.210 nan 0.000 0.458 221 R N 3.083 123.728 120.500 0.242 0.000 2.105 221 R HA 0.127 4.467 4.340 -0.000 0.000 0.214 221 R C 0.457 176.952 176.300 0.324 0.000 1.091 221 R CA 0.502 56.757 56.100 0.259 0.000 1.007 221 R CB 0.266 30.658 30.300 0.153 0.000 0.912 221 R HN 0.772 nan 8.270 nan 0.000 0.450 222 S N -1.566 114.357 115.700 0.373 0.000 2.671 222 S HA 0.562 5.032 4.470 -0.000 0.000 0.277 222 S C -2.051 172.963 174.600 0.690 0.000 1.165 222 S CA -0.917 57.517 58.200 0.390 0.000 0.822 222 S CB 2.272 65.612 63.200 0.234 0.000 1.150 222 S HN 0.287 nan 8.310 nan 0.000 0.479 223 W N 1.598 123.183 121.300 0.476 0.000 4.199 223 W HA 0.553 5.213 4.660 -0.000 0.000 0.288 223 W C -1.655 175.172 176.519 0.514 0.000 1.244 223 W CA -0.221 57.503 57.345 0.632 0.000 1.309 223 W CB 0.925 30.947 29.460 0.936 0.000 1.199 223 W HN 1.229 nan 8.180 nan 0.000 0.485 224 S N 4.580 120.476 115.700 0.326 0.000 2.536 224 S HA 0.906 5.376 4.470 -0.000 0.000 0.298 224 S C -1.463 172.948 174.600 -0.315 0.000 1.083 224 S CA -0.617 57.517 58.200 -0.110 0.000 0.995 224 S CB 2.724 65.897 63.200 -0.046 0.000 1.058 224 S HN 0.754 nan 8.310 nan 0.000 0.488 225 F N 0.660 119.993 119.950 -1.027 0.000 2.608 225 F HA 0.681 5.208 4.527 -0.000 0.000 0.309 225 F C -1.376 173.921 175.800 -0.838 0.000 1.103 225 F CA -0.006 57.391 58.000 -1.005 0.000 0.954 225 F CB 2.070 40.099 39.000 -1.618 0.000 1.267 225 F HN 0.751 nan 8.300 nan 0.000 0.444 226 T N 3.455 117.372 114.554 -1.062 0.000 3.032 226 T HA 0.590 4.940 4.350 -0.000 0.000 0.312 226 T C -1.349 172.897 174.700 -0.755 0.000 1.078 226 T CA -0.798 60.892 62.100 -0.682 0.000 1.028 226 T CB 1.517 70.165 68.868 -0.367 0.000 1.091 226 T HN 0.724 nan 8.240 nan 0.000 0.457 227 S N 1.538 116.980 115.700 -0.431 0.000 2.570 227 S HA 0.887 5.357 4.470 -0.000 0.000 0.286 227 S C -0.967 173.621 174.600 -0.020 0.000 1.099 227 S CA -0.771 57.331 58.200 -0.164 0.000 0.913 227 S CB 2.175 65.379 63.200 0.008 0.000 1.085 227 S HN 0.528 nan 8.310 nan 0.000 0.480 228 T N 2.494 117.072 114.554 0.041 0.000 3.011 228 T HA 0.489 4.839 4.350 -0.000 0.000 0.303 228 T C -1.436 173.317 174.700 0.088 0.000 0.997 228 T CA -0.414 61.713 62.100 0.046 0.000 1.007 228 T CB 1.117 69.990 68.868 0.009 0.000 1.017 228 T HN 0.705 nan 8.240 nan 0.000 0.443 229 L N 5.071 126.351 121.223 0.095 0.000 2.287 229 L HA 0.588 4.928 4.340 -0.000 0.000 0.287 229 L C -0.612 176.305 176.870 0.079 0.000 1.022 229 L CA -0.752 54.155 54.840 0.112 0.000 0.814 229 L CB 0.536 42.672 42.059 0.129 0.000 1.217 229 L HN 0.520 nan 8.230 nan 0.000 0.420 230 I N 4.579 125.194 120.570 0.075 0.000 2.505 230 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 230 I C 0.638 176.790 176.117 0.059 0.000 1.104 230 I CA 0.179 61.512 61.300 0.055 0.000 1.387 230 I CB 0.433 38.461 38.000 0.047 0.000 1.404 230 I HN 0.715 nan 8.210 nan 0.000 0.528 231 T N 1.976 116.559 114.554 0.047 0.000 3.465 231 T HA 0.456 4.806 4.350 -0.000 0.000 0.323 231 T C 0.222 174.944 174.700 0.036 0.000 1.774 231 T CA -0.571 61.556 62.100 0.044 0.000 1.348 231 T CB 0.333 69.223 68.868 0.038 0.000 1.147 231 T HN 0.775 nan 8.240 nan 0.000 0.778 232 T N 0.000 114.577 114.554 0.038 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 0.031 0.000 1.349 232 T CB 0.000 68.882 68.868 0.024 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658