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 1cr7_1_G 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 E N 1.933 122.162 120.200 0.049 0.000 2.130 2 E HA 0.533 4.883 4.350 -0.000 0.000 0.284 2 E C -0.633 176.004 176.600 0.061 0.000 1.018 2 E CA 0.000 56.433 56.400 0.054 0.000 0.817 2 E CB 0.766 30.503 29.700 0.062 0.000 1.078 2 E HN 0.515 nan 8.360 nan 0.000 0.396 3 T N 3.581 118.166 114.554 0.051 0.000 2.807 3 T HA 0.366 4.716 4.350 -0.000 0.000 0.279 3 T C -0.793 173.945 174.700 0.064 0.000 0.993 3 T CA -0.563 61.565 62.100 0.047 0.000 0.970 3 T CB 1.364 70.242 68.868 0.017 0.000 0.950 3 T HN 0.216 nan 8.240 nan 0.000 0.441 4 V N 3.759 123.726 119.914 0.088 0.000 2.448 4 V HA 0.774 4.894 4.120 -0.000 0.000 0.295 4 V C -0.204 175.941 176.094 0.085 0.000 1.025 4 V CA -0.760 61.618 62.300 0.131 0.000 0.859 4 V CB 1.543 33.499 31.823 0.221 0.000 0.988 4 V HN 1.073 nan 8.190 nan 0.000 0.431 5 S N 4.511 120.242 115.700 0.052 0.000 2.536 5 S HA 0.935 5.405 4.470 -0.000 0.000 0.271 5 S C -1.007 173.556 174.600 -0.061 0.000 1.134 5 S CA -0.757 57.389 58.200 -0.090 0.000 0.897 5 S CB 2.124 65.254 63.200 -0.117 0.000 1.094 5 S HN 0.915 nan 8.310 nan 0.000 0.473 6 F N -0.771 119.023 119.950 -0.260 0.000 2.745 6 F HA 0.901 5.428 4.527 -0.000 0.000 0.316 6 F C -1.241 174.273 175.800 -0.477 0.000 1.155 6 F CA -0.987 56.752 58.000 -0.434 0.000 0.937 6 F CB 1.325 39.948 39.000 -0.628 0.000 1.361 6 F HN 0.705 nan 8.300 nan 0.000 0.472 7 N N 0.284 118.776 118.700 -0.348 0.000 2.537 7 N HA 0.470 5.210 4.740 -0.000 0.000 0.281 7 N C -2.422 172.841 175.510 -0.411 0.000 1.097 7 N CA -0.451 52.428 53.050 -0.286 0.000 0.964 7 N CB 1.233 39.614 38.487 -0.176 0.000 1.588 7 N HN 0.659 nan 8.380 nan 0.000 0.511 8 F N 2.441 122.403 119.950 0.021 0.000 2.403 8 F HA 0.445 4.972 4.527 -0.000 0.000 0.355 8 F C 1.201 176.854 175.800 -0.245 0.000 1.119 8 F CA -0.843 57.030 58.000 -0.212 0.000 1.007 8 F CB 1.559 40.274 39.000 -0.474 0.000 1.194 8 F HN 0.429 nan 8.300 nan 0.000 0.443 9 N N 0.956 119.633 118.700 -0.039 0.000 2.424 9 N HA 0.005 4.745 4.740 -0.000 0.000 0.178 9 N C -0.028 175.453 175.510 -0.049 0.000 1.060 9 N CA 0.371 53.414 53.050 -0.011 0.000 0.901 9 N CB 0.497 38.988 38.487 0.007 0.000 0.979 9 N HN 0.586 nan 8.380 nan 0.000 0.451 10 S N -0.874 114.719 115.700 -0.178 0.000 2.588 10 S HA 0.655 5.125 4.470 -0.000 0.000 0.269 10 S C -1.356 173.061 174.600 -0.306 0.000 1.157 10 S CA -0.921 57.214 58.200 -0.109 0.000 0.824 10 S CB 1.132 64.352 63.200 0.034 0.000 1.126 10 S HN -0.056 nan 8.310 nan 0.000 0.464 11 F N 1.380 121.413 119.950 0.138 0.000 2.532 11 F HA 0.787 5.314 4.527 -0.000 0.000 0.321 11 F C 0.476 176.346 175.800 0.117 0.000 1.089 11 F CA -0.391 57.673 58.000 0.107 0.000 0.926 11 F CB 2.564 41.606 39.000 0.070 0.000 1.168 11 F HN 0.859 nan 8.300 nan 0.000 0.459 12 S N 0.354 116.231 115.700 0.296 0.000 2.538 12 S HA 0.542 5.011 4.470 -0.000 0.000 0.288 12 S C -1.065 173.660 174.600 0.208 0.000 1.108 12 S CA -1.150 57.170 58.200 0.199 0.000 0.971 12 S CB 1.416 64.695 63.200 0.132 0.000 1.041 12 S HN 0.626 nan 8.310 nan 0.000 0.483 13 E N 0.874 121.141 120.200 0.112 0.000 2.418 13 E HA 0.413 4.763 4.350 -0.000 0.000 0.261 13 E C 1.221 177.857 176.600 0.060 0.000 1.070 13 E CA 0.259 56.668 56.400 0.014 0.000 0.931 13 E CB 0.038 29.636 29.700 -0.170 0.000 0.954 13 E HN 1.246 nan 8.360 nan 0.000 0.439 14 G N 2.474 111.320 108.800 0.077 0.000 2.253 14 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.251 14 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.251 14 G C 0.224 175.181 174.900 0.095 0.000 0.998 14 G CA 0.231 45.371 45.100 0.067 0.000 0.621 14 G HN 0.716 nan 8.290 nan 0.000 0.524 15 N N 2.065 120.848 118.700 0.138 0.000 2.427 15 N HA 0.224 4.964 4.740 -0.000 0.000 0.269 15 N C -0.359 175.201 175.510 0.083 0.000 1.235 15 N CA -0.687 52.434 53.050 0.118 0.000 0.934 15 N CB 0.997 39.575 38.487 0.152 0.000 1.121 15 N HN 0.167 nan 8.380 nan 0.000 0.480 16 P HA -0.139 nan 4.420 nan 0.000 0.229 16 P C 0.605 177.860 177.300 -0.075 0.000 1.150 16 P CA 0.728 63.823 63.100 -0.007 0.000 0.765 16 P CB 0.131 31.823 31.700 -0.014 0.000 0.783 17 A N -0.870 121.915 122.820 -0.059 0.000 2.167 17 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 17 A C 1.133 178.562 177.584 -0.259 0.000 1.151 17 A CA 0.510 52.447 52.037 -0.167 0.000 0.735 17 A CB -0.560 18.504 19.000 0.106 0.000 0.802 17 A HN 0.205 nan 8.150 nan 0.000 0.467 18 I N -0.007 120.455 120.570 -0.180 0.000 2.533 18 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 18 I C -0.941 175.010 176.117 -0.276 0.000 1.056 18 I CA -0.407 60.722 61.300 -0.285 0.000 1.057 18 I CB 2.180 39.937 38.000 -0.406 0.000 1.240 18 I HN 0.112 nan 8.210 nan 0.000 0.423 19 N N 5.689 124.208 118.700 -0.302 0.000 2.425 19 N HA 0.524 5.263 4.740 -0.000 0.000 0.268 19 N C -1.368 173.977 175.510 -0.275 0.000 0.991 19 N CA -0.524 52.423 53.050 -0.172 0.000 0.931 19 N CB 1.079 39.497 38.487 -0.116 0.000 1.130 19 N HN 0.259 nan 8.380 nan 0.000 0.493 20 F N 1.305 121.224 119.950 -0.052 0.000 2.421 20 F HA 0.369 4.896 4.527 -0.000 0.000 0.337 20 F C 0.527 176.300 175.800 -0.046 0.000 1.105 20 F CA -0.511 57.459 58.000 -0.051 0.000 1.049 20 F CB 1.272 40.241 39.000 -0.052 0.000 1.139 20 F HN 0.188 nan 8.300 nan 0.000 0.479 21 Q N 1.581 121.444 119.800 0.106 0.000 2.305 21 Q HA 0.574 4.914 4.340 -0.000 0.000 0.271 21 Q C 0.237 176.251 176.000 0.024 0.000 1.046 21 Q CA -0.566 55.261 55.803 0.041 0.000 0.798 21 Q CB 2.571 31.308 28.738 -0.003 0.000 1.286 21 Q HN 0.945 nan 8.270 nan 0.000 0.435 22 G N 2.447 111.250 108.800 0.005 0.000 2.512 22 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 22 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 22 G C -0.291 174.605 174.900 -0.006 0.000 1.199 22 G CA -0.051 45.039 45.100 -0.015 0.000 0.941 22 G HN 0.737 nan 8.290 nan 0.000 0.569 23 D N 1.130 121.518 120.400 -0.021 0.000 2.395 23 D HA 0.230 4.870 4.640 -0.000 0.000 0.250 23 D C 1.294 177.592 176.300 -0.003 0.000 1.203 23 D CA 0.512 54.499 54.000 -0.020 0.000 0.872 23 D CB -0.139 40.640 40.800 -0.035 0.000 0.941 23 D HN 0.439 nan 8.370 nan 0.000 0.504 24 V N 0.512 120.448 119.914 0.037 0.000 2.843 24 V HA 0.267 4.387 4.120 -0.000 0.000 0.305 24 V C 0.863 176.981 176.094 0.039 0.000 1.065 24 V CA 0.057 62.412 62.300 0.093 0.000 1.116 24 V CB 1.385 33.377 31.823 0.282 0.000 0.968 24 V HN 0.161 nan 8.190 nan 0.000 0.487 25 T N 2.628 117.204 114.554 0.038 0.000 3.097 25 T HA 0.486 4.836 4.350 -0.000 0.000 0.332 25 T C -1.338 173.371 174.700 0.015 0.000 1.269 25 T CA -0.430 61.651 62.100 -0.030 0.000 1.076 25 T CB 1.576 70.426 68.868 -0.029 0.000 1.209 25 T HN 0.409 nan 8.240 nan 0.000 0.474 26 V N 5.962 125.870 119.914 -0.011 0.000 2.407 26 V HA 0.483 4.603 4.120 -0.000 0.000 0.278 26 V C 0.590 176.709 176.094 0.041 0.000 1.037 26 V CA -0.737 61.595 62.300 0.055 0.000 0.900 26 V CB 1.148 33.019 31.823 0.080 0.000 0.983 26 V HN 0.808 nan 8.190 nan 0.000 0.459 27 L N 3.452 124.712 121.223 0.063 0.000 2.475 27 L HA 0.251 4.591 4.340 -0.000 0.000 0.253 27 L C 1.776 178.681 176.870 0.059 0.000 1.198 27 L CA -0.130 54.741 54.840 0.052 0.000 0.814 27 L CB 0.903 42.996 42.059 0.056 0.000 1.134 27 L HN 0.823 nan 8.230 nan 0.000 0.478 28 S N -0.978 114.749 115.700 0.046 0.000 2.474 28 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 28 S C 1.032 175.666 174.600 0.056 0.000 0.997 28 S CA 1.015 59.242 58.200 0.045 0.000 0.949 28 S CB -0.815 62.404 63.200 0.033 0.000 0.766 28 S HN 0.859 nan 8.310 nan 0.000 0.517 29 N N 0.244 118.984 118.700 0.066 0.000 2.336 29 N HA 0.316 5.056 4.740 -0.000 0.000 0.189 29 N C 1.167 176.737 175.510 0.101 0.000 1.113 29 N CA 0.252 53.346 53.050 0.073 0.000 0.858 29 N CB 0.149 38.676 38.487 0.067 0.000 0.970 29 N HN 0.485 nan 8.380 nan 0.000 0.471 30 G N 0.537 109.412 108.800 0.124 0.000 2.175 30 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 30 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 30 G C -0.594 174.471 174.900 0.275 0.000 0.982 30 G CA -0.322 44.889 45.100 0.185 0.000 0.641 30 G HN 0.515 nan 8.290 nan 0.000 0.527 31 N N -0.183 118.639 118.700 0.204 0.000 2.524 31 N HA 0.564 5.303 4.740 -0.000 0.000 0.283 31 N C -0.044 175.546 175.510 0.133 0.000 1.142 31 N CA -0.483 52.687 53.050 0.200 0.000 0.984 31 N CB 1.125 39.691 38.487 0.130 0.000 1.155 31 N HN 0.201 nan 8.380 nan 0.000 0.467 32 I N 1.679 122.271 120.570 0.037 0.000 2.325 32 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 32 I C 0.240 176.348 176.117 -0.015 0.000 1.019 32 I CA -0.210 61.067 61.300 -0.039 0.000 1.302 32 I CB 1.056 38.885 38.000 -0.286 0.000 1.401 32 I HN 0.406 nan 8.210 nan 0.000 0.485 33 Q N 5.931 125.745 119.800 0.023 0.000 2.296 33 Q HA 0.318 4.658 4.340 -0.000 0.000 0.257 33 Q C 0.287 176.298 176.000 0.017 0.000 0.942 33 Q CA -0.426 55.394 55.803 0.028 0.000 0.939 33 Q CB 1.357 30.115 28.738 0.032 0.000 1.198 33 Q HN 0.747 nan 8.270 nan 0.000 0.429 34 L N 2.246 123.473 121.223 0.007 0.000 2.209 34 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 34 L C 1.082 177.924 176.870 -0.047 0.000 1.094 34 L CA 0.745 55.563 54.840 -0.038 0.000 0.790 34 L CB 0.020 42.015 42.059 -0.107 0.000 0.932 34 L HN 0.682 nan 8.230 nan 0.000 0.447 35 T N -3.739 110.811 114.554 -0.007 0.000 2.940 35 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 35 T C -0.368 174.328 174.700 -0.008 0.000 1.045 35 T CA -0.771 61.317 62.100 -0.020 0.000 1.018 35 T CB 2.270 71.131 68.868 -0.011 0.000 1.151 35 T HN -0.111 nan 8.240 nan 0.000 0.529 36 N N 0.761 119.441 118.700 -0.033 0.000 2.424 36 N HA 0.228 4.968 4.740 -0.000 0.000 0.271 36 N C 0.260 175.726 175.510 -0.072 0.000 0.985 36 N CA -0.592 52.433 53.050 -0.041 0.000 0.921 36 N CB 1.368 39.831 38.487 -0.041 0.000 1.149 36 N HN 0.428 nan 8.380 nan 0.000 0.492 37 L N 3.145 124.316 121.223 -0.087 0.000 2.376 37 L HA 0.070 4.410 4.340 -0.000 0.000 0.219 37 L C 1.522 178.289 176.870 -0.172 0.000 1.133 37 L CA 0.873 55.610 54.840 -0.172 0.000 0.816 37 L CB -0.531 41.441 42.059 -0.145 0.000 0.933 37 L HN 0.563 nan 8.230 nan 0.000 0.449 38 N N -0.605 118.045 118.700 -0.082 0.000 2.280 38 N HA 0.045 4.785 4.740 -0.000 0.000 0.192 38 N C 0.195 175.686 175.510 -0.032 0.000 1.109 38 N CA 0.253 53.279 53.050 -0.039 0.000 0.855 38 N CB 0.535 39.013 38.487 -0.014 0.000 0.974 38 N HN 0.325 nan 8.380 nan 0.000 0.482 39 K N 0.677 121.046 120.400 -0.052 0.000 2.221 39 K HA 0.393 4.713 4.320 -0.000 0.000 0.258 39 K C -0.437 176.137 176.600 -0.043 0.000 0.944 39 K CA -0.618 55.646 56.287 -0.038 0.000 0.823 39 K CB 2.778 35.255 32.500 -0.039 0.000 1.113 39 K HN -0.273 nan 8.250 nan 0.000 0.431 40 V N 3.084 122.985 119.914 -0.023 0.000 2.715 40 V HA -0.025 4.095 4.120 -0.000 0.000 0.299 40 V C 0.419 176.495 176.094 -0.031 0.000 1.054 40 V CA -0.050 62.239 62.300 -0.018 0.000 1.077 40 V CB 0.313 32.134 31.823 -0.002 0.000 0.972 40 V HN 0.925 nan 8.190 nan 0.000 0.484 41 N N 1.795 120.473 118.700 -0.036 0.000 2.714 41 N HA -0.177 4.563 4.740 -0.000 0.000 0.252 41 N C 0.169 175.646 175.510 -0.054 0.000 1.014 41 N CA 0.553 53.576 53.050 -0.044 0.000 0.735 41 N CB -0.391 38.075 38.487 -0.034 0.000 0.924 41 N HN 0.700 nan 8.380 nan 0.000 0.540 42 S N 0.157 115.820 115.700 -0.062 0.000 2.564 42 S HA 0.473 4.943 4.470 -0.000 0.000 0.278 42 S C 0.039 174.586 174.600 -0.088 0.000 1.333 42 S CA -0.325 57.834 58.200 -0.068 0.000 1.048 42 S CB 0.825 63.985 63.200 -0.067 0.000 0.900 42 S HN 0.190 nan 8.310 nan 0.000 0.505 43 V N 3.189 123.049 119.914 -0.090 0.000 2.808 43 V HA 0.821 4.941 4.120 -0.000 0.000 0.308 43 V C 0.375 176.410 176.094 -0.099 0.000 1.099 43 V CA -0.369 61.861 62.300 -0.116 0.000 0.920 43 V CB 2.051 33.800 31.823 -0.124 0.000 1.014 43 V HN 1.050 nan 8.190 nan 0.000 0.425 44 G N 3.544 112.274 108.800 -0.116 0.000 2.719 44 G HA2 0.804 4.764 3.960 -0.000 0.000 0.298 44 G HA3 0.804 4.764 3.960 -0.000 0.000 0.298 44 G C -1.514 173.335 174.900 -0.084 0.000 1.411 44 G CA -0.789 44.266 45.100 -0.075 0.000 0.991 44 G HN 0.570 nan 8.290 nan 0.000 0.509 45 R N 0.190 120.664 120.500 -0.044 0.000 2.626 45 R HA 0.663 5.003 4.340 -0.000 0.000 0.274 45 R C -1.889 174.389 176.300 -0.037 0.000 1.031 45 R CA -0.884 55.204 56.100 -0.019 0.000 0.898 45 R CB 2.813 33.105 30.300 -0.013 0.000 1.222 45 R HN 0.439 nan 8.270 nan 0.000 0.455 46 V N 4.668 124.550 119.914 -0.054 0.000 2.487 46 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 46 V C -1.014 174.985 176.094 -0.159 0.000 1.028 46 V CA -0.643 61.535 62.300 -0.203 0.000 0.860 46 V CB 1.706 33.360 31.823 -0.280 0.000 0.991 46 V HN 0.548 nan 8.190 nan 0.000 0.427 47 L N 5.560 126.674 121.223 -0.182 0.000 2.370 47 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 47 L C -1.215 175.639 176.870 -0.026 0.000 1.002 47 L CA -1.003 53.764 54.840 -0.121 0.000 0.818 47 L CB 2.228 44.210 42.059 -0.128 0.000 1.325 47 L HN 0.686 nan 8.230 nan 0.000 0.418 48 Y N 1.247 121.518 120.300 -0.049 0.000 2.393 48 Y HA 0.248 4.798 4.550 -0.000 0.000 0.338 48 Y C 0.986 176.799 175.900 -0.144 0.000 1.029 48 Y CA -0.028 57.997 58.100 -0.125 0.000 1.239 48 Y CB 1.558 39.890 38.460 -0.213 0.000 1.170 48 Y HN 0.737 nan 8.280 nan 0.000 0.515 49 A N 6.789 129.296 122.820 -0.522 0.000 1.884 49 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 49 A C 1.420 178.783 177.584 -0.367 0.000 1.197 49 A CA 1.543 53.339 52.037 -0.401 0.000 0.637 49 A CB -0.620 18.164 19.000 -0.360 0.000 0.827 49 A HN 0.814 nan 8.150 nan 0.000 0.450 50 M N 2.180 121.439 119.600 -0.568 0.000 2.251 50 M HA 0.186 4.666 4.480 -0.000 0.000 0.346 50 M C -2.336 173.947 176.300 -0.029 0.000 1.499 50 M CA -2.075 53.076 55.300 -0.249 0.000 1.128 50 M CB 0.693 33.174 32.600 -0.199 0.000 1.809 50 M HN 0.095 nan 8.290 nan 0.000 0.464 51 P HA 0.087 nan 4.420 nan 0.000 0.269 51 P C -1.139 176.218 177.300 0.095 0.000 1.215 51 P CA -0.255 62.860 63.100 0.024 0.000 0.780 51 P CB 0.731 32.413 31.700 -0.031 0.000 0.898 52 V N 3.613 123.609 119.914 0.136 0.000 2.513 52 V HA 0.342 4.462 4.120 -0.000 0.000 0.299 52 V C 0.917 177.094 176.094 0.138 0.000 1.035 52 V CA -0.775 61.642 62.300 0.196 0.000 0.889 52 V CB 1.501 33.535 31.823 0.352 0.000 0.988 52 V HN 0.499 nan 8.190 nan 0.000 0.440 53 R N 4.123 124.694 120.500 0.118 0.000 2.308 53 R HA 0.310 4.650 4.340 -0.000 0.000 0.325 53 R C 1.044 177.428 176.300 0.140 0.000 1.161 53 R CA -0.211 55.926 56.100 0.061 0.000 1.022 53 R CB 0.219 30.536 30.300 0.028 0.000 1.091 53 R HN 0.875 nan 8.270 nan 0.000 0.497 54 I N 2.585 123.260 120.570 0.174 0.000 3.251 54 I HA 0.232 4.402 4.170 -0.000 0.000 0.277 54 I C 0.082 176.454 176.117 0.425 0.000 1.268 54 I CA -0.224 61.267 61.300 0.319 0.000 1.449 54 I CB -0.090 38.123 38.000 0.355 0.000 1.083 54 I HN 0.410 nan 8.210 nan 0.000 0.464 55 W N 0.496 121.862 121.300 0.109 0.000 2.923 55 W HA 0.679 5.339 4.660 -0.000 0.000 0.373 55 W C -1.724 174.838 176.519 0.072 0.000 1.205 55 W CA -1.136 56.267 57.345 0.096 0.000 1.180 55 W CB 0.721 30.239 29.460 0.096 0.000 1.477 55 W HN -0.192 nan 8.180 nan 0.000 0.581 56 S N 0.393 116.266 115.700 0.289 0.000 2.614 56 S HA 0.342 4.812 4.470 -0.000 0.000 0.275 56 S C 0.526 175.267 174.600 0.235 0.000 1.161 56 S CA 0.223 58.455 58.200 0.054 0.000 0.969 56 S CB 1.370 64.611 63.200 0.067 0.000 1.059 56 S HN 0.730 nan 8.310 nan 0.000 0.482 57 S N 3.885 119.639 115.700 0.090 0.000 2.481 57 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 57 S C 1.928 176.614 174.600 0.143 0.000 0.996 57 S CA 0.666 59.005 58.200 0.233 0.000 0.942 57 S CB -0.474 62.818 63.200 0.153 0.000 0.768 57 S HN 0.986 nan 8.310 nan 0.000 0.520 58 A N 2.414 125.285 122.820 0.084 0.000 1.873 58 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 58 A C 2.539 180.170 177.584 0.078 0.000 1.186 58 A CA 2.004 54.080 52.037 0.064 0.000 0.616 58 A CB -1.302 17.720 19.000 0.037 0.000 0.823 58 A HN 0.714 nan 8.150 nan 0.000 0.442 59 T N -5.429 109.183 114.554 0.097 0.000 3.039 59 T HA 0.419 4.769 4.350 -0.000 0.000 0.250 59 T C 1.539 176.309 174.700 0.116 0.000 1.052 59 T CA 1.190 63.346 62.100 0.094 0.000 1.125 59 T CB 0.217 69.138 68.868 0.088 0.000 0.908 59 T HN 1.715 nan 8.240 nan 0.000 0.473 60 G N 1.662 110.567 108.800 0.175 0.000 2.175 60 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 60 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 60 G C -0.134 174.870 174.900 0.172 0.000 0.982 60 G CA -0.114 45.094 45.100 0.182 0.000 0.641 60 G HN 0.684 nan 8.290 nan 0.000 0.527 61 N N -0.177 118.633 118.700 0.182 0.000 2.530 61 N HA 0.461 5.201 4.740 -0.000 0.000 0.273 61 N C -0.071 175.590 175.510 0.251 0.000 1.173 61 N CA -0.083 53.069 53.050 0.170 0.000 0.967 61 N CB 1.611 40.182 38.487 0.140 0.000 1.109 61 N HN 0.116 nan 8.380 nan 0.000 0.453 62 V N 1.007 121.052 119.914 0.218 0.000 2.667 62 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 62 V C 0.236 176.498 176.094 0.281 0.000 1.048 62 V CA -0.927 61.548 62.300 0.292 0.000 0.928 62 V CB 1.541 33.509 31.823 0.242 0.000 1.004 62 V HN 0.757 nan 8.190 nan 0.000 0.444 63 A N 2.619 125.648 122.820 0.349 0.000 2.286 63 A HA 0.751 5.071 4.320 -0.000 0.000 0.286 63 A C 0.215 178.047 177.584 0.413 0.000 1.097 63 A CA -0.247 51.984 52.037 0.324 0.000 0.821 63 A CB 0.711 19.907 19.000 0.327 0.000 1.076 63 A HN 0.741 nan 8.150 nan 0.000 0.490 64 S N -0.349 115.522 115.700 0.286 0.000 2.537 64 S HA 0.794 5.264 4.470 -0.000 0.000 0.301 64 S C -0.836 173.908 174.600 0.240 0.000 1.092 64 S CA -0.294 58.035 58.200 0.214 0.000 1.048 64 S CB 0.773 63.986 63.200 0.022 0.000 1.053 64 S HN 0.769 nan 8.310 nan 0.000 0.501 65 F N 1.004 121.011 119.950 0.094 0.000 2.643 65 F HA 0.897 5.424 4.527 -0.000 0.000 0.314 65 F C -1.614 174.087 175.800 -0.165 0.000 1.096 65 F CA -1.441 56.469 58.000 -0.150 0.000 0.953 65 F CB 0.995 39.810 39.000 -0.308 0.000 1.345 65 F HN 0.395 nan 8.300 nan 0.000 0.468 66 L N 1.723 122.859 121.223 -0.144 0.000 2.438 66 L HA 0.819 5.159 4.340 -0.000 0.000 0.270 66 L C -1.052 175.716 176.870 -0.170 0.000 0.972 66 L CA 0.083 54.837 54.840 -0.143 0.000 0.831 66 L CB 2.035 44.002 42.059 -0.153 0.000 1.273 66 L HN 1.063 nan 8.230 nan 0.000 0.405 67 T N 2.573 117.125 114.554 -0.003 0.000 2.932 67 T HA 0.851 5.200 4.350 -0.000 0.000 0.318 67 T C -1.488 173.302 174.700 0.150 0.000 1.265 67 T CA 0.078 62.240 62.100 0.104 0.000 1.036 67 T CB 1.168 70.254 68.868 0.363 0.000 1.209 67 T HN 0.926 nan 8.240 nan 0.000 0.484 68 S N 2.694 118.533 115.700 0.231 0.000 2.564 68 S HA 0.966 5.436 4.470 -0.000 0.000 0.274 68 S C -1.233 173.588 174.600 0.368 0.000 1.124 68 S CA -0.884 57.366 58.200 0.084 0.000 0.869 68 S CB 1.563 64.755 63.200 -0.013 0.000 1.105 68 S HN 1.025 nan 8.310 nan 0.000 0.472 69 F N -1.676 118.388 119.950 0.190 0.000 2.741 69 F HA 0.857 5.384 4.527 -0.000 0.000 0.311 69 F C -0.936 174.898 175.800 0.057 0.000 1.149 69 F CA -0.899 57.234 58.000 0.223 0.000 0.930 69 F CB 0.984 40.153 39.000 0.281 0.000 1.312 69 F HN 0.800 nan 8.300 nan 0.000 0.450 70 S N 0.963 116.827 115.700 0.273 0.000 2.536 70 S HA 0.906 5.376 4.470 -0.000 0.000 0.287 70 S C -1.215 173.466 174.600 0.135 0.000 1.101 70 S CA -0.608 57.613 58.200 0.036 0.000 0.950 70 S CB 2.026 65.219 63.200 -0.012 0.000 1.056 70 S HN 1.217 nan 8.310 nan 0.000 0.481 71 F N -0.737 119.224 119.950 0.018 0.000 2.691 71 F HA 0.894 5.421 4.527 -0.000 0.000 0.334 71 F C -0.620 175.189 175.800 0.014 0.000 1.107 71 F CA -1.125 56.868 58.000 -0.011 0.000 0.991 71 F CB 1.201 40.165 39.000 -0.059 0.000 1.400 71 F HN 0.762 nan 8.300 nan 0.000 0.503 72 E N 1.346 121.795 120.200 0.416 0.000 2.307 72 E HA 0.426 4.776 4.350 -0.000 0.000 0.280 72 E C -2.030 174.718 176.600 0.247 0.000 0.900 72 E CA -0.711 55.850 56.400 0.269 0.000 0.790 72 E CB 1.808 31.584 29.700 0.128 0.000 1.261 72 E HN 0.809 nan 8.360 nan 0.000 0.405 73 M N 3.933 123.673 119.600 0.234 0.000 2.227 73 M HA 0.400 4.880 4.480 -0.000 0.000 0.335 73 M C -0.647 175.671 176.300 0.030 0.000 1.053 73 M CA -0.536 54.813 55.300 0.081 0.000 0.973 73 M CB 1.855 34.522 32.600 0.112 0.000 1.623 73 M HN 0.249 nan 8.290 nan 0.000 0.434 74 K N 1.981 122.363 120.400 -0.029 0.000 2.371 74 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 74 K C -1.377 175.205 176.600 -0.029 0.000 0.934 74 K CA -0.765 55.514 56.287 -0.013 0.000 0.798 74 K CB 1.654 34.157 32.500 0.004 0.000 1.204 74 K HN 0.502 nan 8.250 nan 0.000 0.427 75 D N 3.214 123.612 120.400 -0.003 0.000 2.362 75 D HA 0.242 4.882 4.640 -0.000 0.000 0.242 75 D C 0.118 176.437 176.300 0.033 0.000 1.132 75 D CA 0.092 54.101 54.000 0.015 0.000 0.907 75 D CB 0.689 41.505 40.800 0.027 0.000 1.195 75 D HN 0.488 nan 8.370 nan 0.000 0.429 76 I N -2.706 117.905 120.570 0.069 0.000 2.689 76 I HA 0.463 4.633 4.170 -0.000 0.000 0.299 76 I C -0.103 176.105 176.117 0.151 0.000 1.059 76 I CA -1.313 60.051 61.300 0.106 0.000 1.055 76 I CB 1.944 40.015 38.000 0.118 0.000 1.243 76 I HN -0.097 nan 8.210 nan 0.000 0.425 77 K N 3.404 123.874 120.400 0.115 0.000 2.484 77 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 77 K C -0.178 176.426 176.600 0.006 0.000 1.013 77 K CA 0.977 57.300 56.287 0.060 0.000 1.029 77 K CB 0.137 32.657 32.500 0.034 0.000 0.902 77 K HN 0.878 nan 8.250 nan 0.000 0.481 78 D N 0.416 120.769 120.400 -0.078 0.000 2.792 78 D HA -0.233 4.407 4.640 -0.000 0.000 0.192 78 D C -0.622 175.456 176.300 -0.369 0.000 1.007 78 D CA 1.427 55.277 54.000 -0.249 0.000 1.020 78 D CB -1.224 39.348 40.800 -0.380 0.000 1.089 78 D HN 0.412 nan 8.370 nan 0.000 0.438 79 Y N 0.831 121.137 120.300 0.011 0.000 2.487 79 Y HA 0.455 5.005 4.550 -0.000 0.000 0.337 79 Y C 0.684 176.598 175.900 0.023 0.000 1.076 79 Y CA -1.038 57.069 58.100 0.012 0.000 1.115 79 Y CB 1.065 39.528 38.460 0.006 0.000 1.235 79 Y HN -0.344 nan 8.280 nan 0.000 0.468 80 D N 3.450 123.969 120.400 0.199 0.000 2.304 80 D HA 0.207 4.846 4.640 -0.000 0.000 0.250 80 D C -2.577 173.815 176.300 0.155 0.000 1.107 80 D CA -1.723 52.373 54.000 0.160 0.000 0.885 80 D CB 0.902 41.806 40.800 0.173 0.000 1.192 80 D HN 0.128 nan 8.370 nan 0.000 0.436 81 P HA 0.299 nan 4.420 nan 0.000 0.269 81 P C -1.196 176.205 177.300 0.169 0.000 1.263 81 P CA 0.154 63.322 63.100 0.114 0.000 0.813 81 P CB 0.605 32.360 31.700 0.091 0.000 0.868 82 A N 3.179 126.074 122.820 0.125 0.000 2.612 82 A HA 0.466 4.786 4.320 -0.000 0.000 0.293 82 A C -0.417 177.266 177.584 0.165 0.000 1.075 82 A CA -0.446 51.681 52.037 0.149 0.000 0.680 82 A CB 0.989 19.982 19.000 -0.012 0.000 1.279 82 A HN 0.297 nan 8.150 nan 0.000 0.411 83 D N -0.338 120.187 120.400 0.207 0.000 2.433 83 D HA 0.453 5.093 4.640 -0.000 0.000 0.211 83 D C 0.706 177.137 176.300 0.218 0.000 1.114 83 D CA 1.576 55.683 54.000 0.179 0.000 0.837 83 D CB 0.909 41.757 40.800 0.080 0.000 0.984 83 D HN 1.450 nan 8.370 nan 0.000 0.505 84 G N 0.008 109.011 108.800 0.338 0.000 2.462 84 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.685 84 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.685 84 G C -1.000 173.958 174.900 0.097 0.000 1.295 84 G CA -0.902 44.359 45.100 0.268 0.000 0.941 84 G HN 0.070 nan 8.290 nan 0.000 0.554 85 I N 0.024 120.635 120.570 0.068 0.000 2.910 85 I HA 0.827 4.997 4.170 -0.000 0.000 0.310 85 I C 0.061 176.250 176.117 0.119 0.000 1.043 85 I CA -1.154 60.136 61.300 -0.018 0.000 1.053 85 I CB 2.198 40.089 38.000 -0.181 0.000 1.242 85 I HN 0.764 nan 8.210 nan 0.000 0.452 86 I N 3.028 123.677 120.570 0.132 0.000 2.644 86 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 86 I C -1.850 174.446 176.117 0.299 0.000 1.180 86 I CA -0.563 60.853 61.300 0.193 0.000 1.040 86 I CB 2.140 40.149 38.000 0.016 0.000 1.255 86 I HN 0.486 nan 8.210 nan 0.000 0.422 87 F N 9.609 129.695 119.950 0.226 0.000 2.405 87 F HA 0.651 5.178 4.527 -0.000 0.000 0.355 87 F C -1.217 174.651 175.800 0.113 0.000 1.121 87 F CA -0.756 57.233 58.000 -0.017 0.000 1.112 87 F CB 0.743 39.776 39.000 0.054 0.000 1.126 87 F HN 0.356 nan 8.300 nan 0.000 0.481 88 F N 5.489 124.947 119.950 -0.821 0.000 2.611 88 F HA 0.849 5.376 4.527 -0.000 0.000 0.324 88 F C -1.689 173.693 175.800 -0.697 0.000 1.061 88 F CA -1.539 56.135 58.000 -0.542 0.000 0.954 88 F CB 1.402 40.229 39.000 -0.288 0.000 1.301 88 F HN 0.201 nan 8.300 nan 0.000 0.482 89 I N 2.069 122.379 120.570 -0.434 0.000 2.499 89 I HA 0.769 4.939 4.170 -0.000 0.000 0.288 89 I C -0.579 175.382 176.117 -0.259 0.000 1.048 89 I CA -0.912 59.983 61.300 -0.676 0.000 1.062 89 I CB 1.563 39.178 38.000 -0.641 0.000 1.238 89 I HN 0.998 nan 8.210 nan 0.000 0.426 90 A N 6.898 129.534 122.820 -0.307 0.000 2.564 90 A HA 0.928 5.248 4.320 -0.000 0.000 0.288 90 A C -2.947 174.506 177.584 -0.217 0.000 1.164 90 A CA -1.820 50.149 52.037 -0.114 0.000 0.712 90 A CB 1.641 20.720 19.000 0.132 0.000 1.303 90 A HN 0.382 nan 8.150 nan 0.000 0.418 91 P HA 0.116 nan 4.420 nan 0.000 0.269 91 P C 0.358 177.564 177.300 -0.158 0.000 1.215 91 P CA 0.228 63.188 63.100 -0.233 0.000 0.780 91 P CB 0.446 31.963 31.700 -0.306 0.000 0.898 92 E N 1.300 121.421 120.200 -0.132 0.000 2.267 92 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 92 E C 0.500 177.050 176.600 -0.084 0.000 0.998 92 E CA 1.764 58.100 56.400 -0.106 0.000 0.830 92 E CB -0.720 28.926 29.700 -0.090 0.000 0.751 92 E HN 0.538 nan 8.360 nan 0.000 0.491 93 D N 0.390 120.744 120.400 -0.076 0.000 2.340 93 D HA -0.050 4.590 4.640 -0.000 0.000 0.220 93 D C 0.543 176.814 176.300 -0.049 0.000 1.039 93 D CA 0.103 54.069 54.000 -0.056 0.000 0.866 93 D CB 0.106 40.879 40.800 -0.046 0.000 0.913 93 D HN -0.013 nan 8.370 nan 0.000 0.523 94 T N 0.254 114.776 114.554 -0.053 0.000 2.923 94 T HA -0.020 4.330 4.350 -0.000 0.000 0.304 94 T C -0.330 174.355 174.700 -0.026 0.000 1.044 94 T CA 0.341 62.422 62.100 -0.031 0.000 1.141 94 T CB 0.378 69.250 68.868 0.007 0.000 1.023 94 T HN 0.122 nan 8.240 nan 0.000 0.533 95 Q N 2.666 122.443 119.800 -0.039 0.000 2.553 95 Q HA 0.410 4.750 4.340 -0.000 0.000 0.293 95 Q C -0.352 175.598 176.000 -0.084 0.000 1.038 95 Q CA -0.793 54.980 55.803 -0.049 0.000 0.777 95 Q CB 1.836 30.550 28.738 -0.040 0.000 1.487 95 Q HN 0.741 nan 8.270 nan 0.000 0.426 96 I N 3.047 123.563 120.570 -0.091 0.000 2.662 96 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 96 I C -1.826 174.229 176.117 -0.102 0.000 1.161 96 I CA -1.212 60.014 61.300 -0.123 0.000 1.415 96 I CB -0.014 37.923 38.000 -0.105 0.000 1.385 96 I HN 0.178 nan 8.210 nan 0.000 0.552 97 P HA -0.073 nan 4.420 nan 0.000 0.263 97 P C -0.397 176.865 177.300 -0.063 0.000 1.168 97 P CA 0.003 63.052 63.100 -0.085 0.000 0.759 97 P CB 0.468 32.108 31.700 -0.100 0.000 0.782 98 A N 3.621 126.416 122.820 -0.043 0.000 2.522 98 A HA 0.429 4.749 4.320 -0.000 0.000 0.256 98 A C 1.372 178.938 177.584 -0.030 0.000 1.086 98 A CA 0.511 52.529 52.037 -0.032 0.000 0.763 98 A CB -1.149 17.837 19.000 -0.022 0.000 1.024 98 A HN 0.921 nan 8.150 nan 0.000 0.502 99 G N 2.052 110.835 108.800 -0.029 0.000 2.256 99 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.272 99 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.272 99 G C 0.370 175.252 174.900 -0.030 0.000 1.076 99 G CA 0.465 45.551 45.100 -0.024 0.000 0.882 99 G HN 1.665 nan 8.290 nan 0.000 0.497 100 S N -0.311 115.362 115.700 -0.044 0.000 2.481 100 S HA 0.344 4.814 4.470 -0.000 0.000 0.282 100 S C 1.965 176.538 174.600 -0.044 0.000 1.243 100 S CA -0.000 58.166 58.200 -0.057 0.000 1.078 100 S CB -0.177 62.973 63.200 -0.084 0.000 0.916 100 S HN 1.051 nan 8.310 nan 0.000 0.495 101 I N 3.439 123.991 120.570 -0.030 0.000 3.444 101 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 101 I C 1.291 177.392 176.117 -0.027 0.000 1.302 101 I CA 0.138 61.428 61.300 -0.017 0.000 1.368 101 I CB -1.286 36.719 38.000 0.008 0.000 1.048 101 I HN 0.803 nan 8.210 nan 0.000 0.487 102 G N 1.601 110.371 108.800 -0.050 0.000 2.550 102 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.277 102 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.277 102 G C 0.691 175.566 174.900 -0.041 0.000 1.190 102 G CA 0.272 45.333 45.100 -0.066 0.000 0.971 102 G HN 1.459 nan 8.290 nan 0.000 0.559 103 G N -1.089 107.687 108.800 -0.040 0.000 2.594 103 G HA2 0.161 4.121 3.960 -0.000 0.000 0.297 103 G HA3 0.161 4.121 3.960 -0.000 0.000 0.297 103 G C 1.898 176.822 174.900 0.040 0.000 1.273 103 G CA 2.161 47.253 45.100 -0.014 0.000 0.974 103 G HN 2.496 nan 8.290 nan 0.000 0.552 104 G N -0.431 108.471 108.800 0.169 0.000 2.653 104 G HA2 0.197 4.157 3.960 -0.000 0.000 0.212 104 G HA3 0.197 4.157 3.960 -0.000 0.000 0.212 104 G C 1.702 176.634 174.900 0.054 0.000 1.138 104 G CA 2.179 47.447 45.100 0.279 0.000 0.782 104 G HN 1.852 nan 8.290 nan 0.000 0.535 105 T N -1.732 112.798 114.554 -0.041 0.000 3.088 105 T HA 0.175 4.525 4.350 -0.000 0.000 0.259 105 T C 1.596 176.140 174.700 -0.259 0.000 1.122 105 T CA 0.294 62.262 62.100 -0.221 0.000 1.095 105 T CB -0.160 68.614 68.868 -0.156 0.000 0.930 105 T HN 0.366 nan 8.240 nan 0.000 0.508 106 L N 0.359 121.470 121.223 -0.187 0.000 4.367 106 L HA -0.248 4.092 4.340 -0.000 0.000 0.424 106 L C 1.470 178.150 176.870 -0.318 0.000 1.152 106 L CA 0.564 55.268 54.840 -0.227 0.000 0.974 106 L CB -2.228 39.698 42.059 -0.222 0.000 2.012 106 L HN 0.694 nan 8.230 nan 0.000 0.922 107 G N -0.877 107.741 108.800 -0.302 0.000 2.148 107 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 107 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 107 G C 0.391 175.009 174.900 -0.470 0.000 0.981 107 G CA 0.539 45.442 45.100 -0.328 0.000 0.670 107 G HN 1.174 nan 8.290 nan 0.000 0.528 108 V N -2.652 116.912 119.914 -0.583 0.000 3.276 108 V HA 0.747 4.867 4.120 -0.000 0.000 0.319 108 V C 0.413 176.123 176.094 -0.640 0.000 1.476 108 V CA 0.967 62.785 62.300 -0.803 0.000 1.097 108 V CB 0.065 31.050 31.823 -1.397 0.000 0.988 108 V HN 1.607 nan 8.190 nan 0.000 0.473 109 S N -0.003 115.465 115.700 -0.387 0.000 2.638 109 S HA 0.685 5.155 4.470 -0.000 0.000 0.274 109 S C -0.913 173.611 174.600 -0.127 0.000 1.157 109 S CA -0.145 57.935 58.200 -0.201 0.000 0.826 109 S CB 2.182 65.282 63.200 -0.167 0.000 1.139 109 S HN 0.503 nan 8.310 nan 0.000 0.474 110 D N 0.262 120.628 120.400 -0.056 0.000 2.440 110 D HA 0.289 4.929 4.640 -0.000 0.000 0.269 110 D C 1.096 177.404 176.300 0.014 0.000 1.249 110 D CA -0.250 53.738 54.000 -0.020 0.000 1.055 110 D CB -0.812 39.991 40.800 0.005 0.000 1.104 110 D HN 0.453 nan 8.370 nan 0.000 0.561 111 T N -0.816 113.770 114.554 0.052 0.000 2.929 111 T HA -0.079 4.271 4.350 -0.000 0.000 0.271 111 T C 1.212 176.036 174.700 0.207 0.000 1.085 111 T CA 0.877 63.047 62.100 0.116 0.000 1.125 111 T CB -0.061 68.852 68.868 0.075 0.000 0.874 111 T HN 0.302 nan 8.240 nan 0.000 0.494 112 K N 0.408 120.898 120.400 0.150 0.000 2.444 112 K HA 0.267 4.587 4.320 -0.000 0.000 0.193 112 K C 1.666 178.389 176.600 0.205 0.000 1.024 112 K CA 0.487 56.891 56.287 0.195 0.000 1.077 112 K CB -0.139 32.424 32.500 0.104 0.000 0.833 112 K HN 0.435 nan 8.250 nan 0.000 0.517 113 G N 0.920 109.729 108.800 0.014 0.000 2.159 113 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 113 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 113 G C 0.296 175.147 174.900 -0.082 0.000 0.977 113 G CA 0.367 45.274 45.100 -0.322 0.000 0.652 113 G HN 0.566 nan 8.290 nan 0.000 0.531 114 A N -0.496 122.330 122.820 0.010 0.000 2.293 114 A HA 1.012 5.332 4.320 -0.000 0.000 0.302 114 A C 0.786 178.440 177.584 0.116 0.000 1.119 114 A CA 0.686 52.757 52.037 0.057 0.000 0.823 114 A CB 1.536 20.555 19.000 0.032 0.000 1.097 114 A HN 2.026 nan 8.150 nan 0.000 0.491 115 G N -0.911 108.007 108.800 0.197 0.000 2.489 115 G HA2 0.466 4.426 3.960 -0.000 0.000 0.305 115 G HA3 0.466 4.426 3.960 -0.000 0.000 0.305 115 G C -1.465 173.608 174.900 0.289 0.000 1.311 115 G CA -0.545 44.730 45.100 0.293 0.000 0.813 115 G HN 0.992 nan 8.290 nan 0.000 0.480 116 H N -0.137 119.080 119.070 0.245 0.000 2.530 116 H HA 0.614 5.169 4.556 -0.000 0.000 0.246 116 H C -0.761 174.694 175.328 0.212 0.000 1.346 116 H CA -0.937 55.179 56.048 0.113 0.000 1.424 116 H CB 0.034 29.831 29.762 0.060 0.000 1.445 116 H HN 0.526 nan 8.280 nan 0.000 0.511 117 F N 1.190 121.227 119.950 0.145 0.000 2.817 117 F HA 0.616 5.143 4.527 -0.000 0.000 0.317 117 F C -2.366 173.460 175.800 0.043 0.000 1.168 117 F CA -1.088 56.947 58.000 0.057 0.000 0.911 117 F CB 0.976 39.987 39.000 0.017 0.000 1.337 117 F HN -0.038 nan 8.300 nan 0.000 0.464 118 V N 0.933 120.859 119.914 0.020 0.000 2.668 118 V HA 0.907 5.027 4.120 -0.000 0.000 0.304 118 V C -0.257 175.935 176.094 0.162 0.000 1.071 118 V CA 0.089 62.361 62.300 -0.047 0.000 0.894 118 V CB 1.331 33.133 31.823 -0.035 0.000 1.008 118 V HN 1.377 nan 8.190 nan 0.000 0.425 119 G N 2.769 111.692 108.800 0.205 0.000 2.608 119 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 119 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 119 G C -2.035 172.995 174.900 0.218 0.000 1.425 119 G CA -0.509 44.742 45.100 0.251 0.000 0.787 119 G HN 0.529 nan 8.290 nan 0.000 0.484 120 V N 1.176 121.239 119.914 0.247 0.000 2.378 120 V HA 0.482 4.601 4.120 -0.000 0.000 0.288 120 V C -0.066 175.974 176.094 -0.089 0.000 1.016 120 V CA -0.663 61.694 62.300 0.095 0.000 0.840 120 V CB 1.006 32.963 31.823 0.224 0.000 0.994 120 V HN 0.922 nan 8.190 nan 0.000 0.431 121 E N 3.994 124.037 120.200 -0.261 0.000 2.212 121 E HA 0.645 4.995 4.350 -0.000 0.000 0.270 121 E C -1.537 174.646 176.600 -0.696 0.000 0.956 121 E CA -0.735 55.485 56.400 -0.300 0.000 0.825 121 E CB 1.786 31.413 29.700 -0.122 0.000 1.167 121 E HN 0.437 nan 8.360 nan 0.000 0.400 122 F N 1.407 121.289 119.950 -0.113 0.000 2.449 122 F HA 0.203 4.730 4.527 -0.000 0.000 0.344 122 F C -0.192 175.593 175.800 -0.025 0.000 1.180 122 F CA -0.940 56.926 58.000 -0.222 0.000 1.209 122 F CB 0.967 39.769 39.000 -0.330 0.000 1.440 122 F HN 0.432 nan 8.300 nan 0.000 0.526 123 D N 1.622 121.982 120.400 -0.066 0.000 2.339 123 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 123 D C 1.098 177.454 176.300 0.094 0.000 1.214 123 D CA 0.329 54.262 54.000 -0.112 0.000 0.877 123 D CB 1.271 41.687 40.800 -0.640 0.000 1.111 123 D HN 0.519 nan 8.370 nan 0.000 0.478 124 T N 1.118 115.807 114.554 0.225 0.000 3.134 124 T HA 0.148 4.498 4.350 -0.000 0.000 0.260 124 T C 0.047 174.911 174.700 0.273 0.000 1.027 124 T CA -0.417 61.837 62.100 0.257 0.000 0.913 124 T CB -0.262 68.756 68.868 0.250 0.000 1.046 124 T HN 0.342 nan 8.240 nan 0.000 0.553 125 Y N 0.846 121.239 120.300 0.154 0.000 2.401 125 Y HA 0.561 5.111 4.550 -0.000 0.000 0.330 125 Y C -0.743 175.271 175.900 0.191 0.000 1.071 125 Y CA -1.120 57.070 58.100 0.150 0.000 1.049 125 Y CB 2.131 40.665 38.460 0.124 0.000 1.239 125 Y HN 0.044 nan 8.280 nan 0.000 0.437 126 S N 4.503 119.967 115.700 -0.393 0.000 2.448 126 S HA 0.331 4.801 4.470 -0.000 0.000 0.279 126 S C -0.985 173.567 174.600 -0.079 0.000 1.195 126 S CA -0.349 57.765 58.200 -0.144 0.000 1.051 126 S CB -0.482 62.615 63.200 -0.171 0.000 0.948 126 S HN 0.704 nan 8.310 nan 0.000 0.493 127 N N 2.805 121.609 118.700 0.174 0.000 2.511 127 N HA 0.203 4.943 4.740 -0.000 0.000 0.249 127 N C 0.773 176.309 175.510 0.042 0.000 0.971 127 N CA -0.509 52.645 53.050 0.173 0.000 0.938 127 N CB 1.592 40.240 38.487 0.268 0.000 1.131 127 N HN 0.527 nan 8.380 nan 0.000 0.505 128 S N 1.130 116.823 115.700 -0.012 0.000 2.442 128 S HA -0.218 4.252 4.470 -0.000 0.000 0.236 128 S C 1.627 176.178 174.600 -0.081 0.000 1.007 128 S CA 0.671 58.851 58.200 -0.033 0.000 0.965 128 S CB -0.187 62.996 63.200 -0.029 0.000 0.773 128 S HN 0.719 nan 8.310 nan 0.000 0.504 129 E N 1.456 121.529 120.200 -0.212 0.000 2.204 129 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 129 E C 0.576 177.005 176.600 -0.285 0.000 0.990 129 E CA 1.025 57.224 56.400 -0.336 0.000 0.821 129 E CB -0.581 28.778 29.700 -0.567 0.000 0.750 129 E HN 0.839 nan 8.360 nan 0.000 0.477 130 Y N 1.173 121.510 120.300 0.062 0.000 2.658 130 Y HA 0.269 4.819 4.550 -0.000 0.000 0.276 130 Y C -0.062 175.872 175.900 0.056 0.000 1.167 130 Y CA -0.771 57.367 58.100 0.064 0.000 1.230 130 Y CB 0.054 38.565 38.460 0.084 0.000 1.144 130 Y HN -0.137 nan 8.280 nan 0.000 0.529 131 N N 1.936 120.711 118.700 0.125 0.000 2.696 131 N HA -0.197 4.543 4.740 -0.000 0.000 0.256 131 N C -1.295 174.255 175.510 0.066 0.000 1.031 131 N CA 0.879 53.972 53.050 0.072 0.000 0.730 131 N CB -0.757 37.767 38.487 0.062 0.000 0.894 131 N HN 0.433 nan 8.380 nan 0.000 0.544 132 D N 0.712 121.156 120.400 0.074 0.000 2.256 132 D HA 0.352 4.992 4.640 -0.000 0.000 0.250 132 D C -1.932 174.305 176.300 -0.105 0.000 1.093 132 D CA -1.319 52.704 54.000 0.038 0.000 0.882 132 D CB 0.899 41.803 40.800 0.174 0.000 1.185 132 D HN 0.098 nan 8.370 nan 0.000 0.437 133 P HA 0.101 nan 4.420 nan 0.000 0.270 133 P C -1.869 175.341 177.300 -0.150 0.000 1.223 133 P CA -0.904 62.041 63.100 -0.257 0.000 0.785 133 P CB 0.313 31.768 31.700 -0.407 0.000 0.923 134 P HA -0.047 nan 4.420 nan 0.000 0.239 134 P C -0.108 177.186 177.300 -0.009 0.000 1.184 134 P CA 1.024 64.098 63.100 -0.044 0.000 0.760 134 P CB -0.054 31.626 31.700 -0.034 0.000 0.884 135 T N -3.964 110.607 114.554 0.030 0.000 2.901 135 T HA 0.363 4.713 4.350 -0.000 0.000 0.293 135 T C -0.466 174.405 174.700 0.285 0.000 1.084 135 T CA -0.916 61.246 62.100 0.103 0.000 1.008 135 T CB 1.032 69.952 68.868 0.085 0.000 1.170 135 T HN -0.301 nan 8.240 nan 0.000 0.509 136 D N 2.256 122.814 120.400 0.263 0.000 2.478 136 D HA 0.251 4.891 4.640 -0.000 0.000 0.234 136 D C 0.406 177.044 176.300 0.563 0.000 1.154 136 D CA 0.941 55.162 54.000 0.369 0.000 0.874 136 D CB 0.141 41.057 40.800 0.193 0.000 1.198 136 D HN 0.818 nan 8.370 nan 0.000 0.455 137 H N -2.337 116.997 119.070 0.440 0.000 3.014 137 H HA 0.534 5.090 4.556 -0.000 0.000 0.337 137 H C -1.471 173.986 175.328 0.214 0.000 1.320 137 H CA -0.996 55.267 56.048 0.358 0.000 1.128 137 H CB 0.034 29.910 29.762 0.191 0.000 1.862 137 H HN 0.095 nan 8.280 nan 0.000 0.536 138 V N 0.441 120.421 119.914 0.110 0.000 2.483 138 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 138 V C 0.518 176.568 176.094 -0.074 0.000 1.035 138 V CA 0.140 62.296 62.300 -0.241 0.000 0.896 138 V CB 1.472 33.108 31.823 -0.312 0.000 0.986 138 V HN 1.073 nan 8.190 nan 0.000 0.447 139 G N 3.780 112.487 108.800 -0.155 0.000 2.660 139 G HA2 0.678 4.638 3.960 -0.000 0.000 0.294 139 G HA3 0.678 4.638 3.960 -0.000 0.000 0.294 139 G C -1.579 173.305 174.900 -0.027 0.000 1.369 139 G CA -0.575 44.519 45.100 -0.010 0.000 0.912 139 G HN 0.387 nan 8.290 nan 0.000 0.479 140 I N 1.955 122.541 120.570 0.027 0.000 2.328 140 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 140 I C -0.987 175.155 176.117 0.043 0.000 1.012 140 I CA -0.904 60.424 61.300 0.046 0.000 1.195 140 I CB 1.225 39.257 38.000 0.053 0.000 1.350 140 I HN 0.280 nan 8.210 nan 0.000 0.464 141 D N 6.094 126.527 120.400 0.054 0.000 2.193 141 D HA 0.410 5.049 4.640 -0.000 0.000 0.244 141 D C -0.275 175.940 176.300 -0.142 0.000 1.064 141 D CA -0.210 53.797 54.000 0.011 0.000 0.845 141 D CB 2.959 43.864 40.800 0.175 0.000 1.148 141 D HN 0.075 nan 8.370 nan 0.000 0.464 142 V N 3.216 122.995 119.914 -0.225 0.000 2.380 142 V HA 0.201 4.321 4.120 -0.000 0.000 0.268 142 V C 0.129 175.985 176.094 -0.398 0.000 1.008 142 V CA -0.734 61.392 62.300 -0.290 0.000 0.823 142 V CB -0.071 31.670 31.823 -0.136 0.000 1.053 142 V HN 0.712 nan 8.190 nan 0.000 0.446 143 N N 1.597 119.831 118.700 -0.776 0.000 2.776 143 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 143 N C -0.070 175.222 175.510 -0.362 0.000 1.111 143 N CA 0.994 53.661 53.050 -0.640 0.000 0.711 143 N CB -0.484 37.824 38.487 -0.299 0.000 1.065 143 N HN 0.710 nan 8.380 nan 0.000 0.556 144 S N -1.366 114.123 115.700 -0.352 0.000 2.614 144 S HA 0.341 4.811 4.470 -0.000 0.000 0.280 144 S C 0.189 174.861 174.600 0.120 0.000 1.111 144 S CA -0.324 57.873 58.200 -0.004 0.000 0.847 144 S CB 1.023 64.201 63.200 -0.036 0.000 1.079 144 S HN 0.474 nan 8.310 nan 0.000 0.452 145 V N 0.113 120.066 119.914 0.065 0.000 3.633 145 V HA 0.422 4.541 4.120 -0.000 0.000 0.283 145 V C 0.452 176.570 176.094 0.040 0.000 1.305 145 V CA 0.755 63.065 62.300 0.016 0.000 1.153 145 V CB -0.288 31.412 31.823 -0.205 0.000 0.950 145 V HN 0.727 nan 8.190 nan 0.000 0.432 146 D N 2.024 122.458 120.400 0.057 0.000 2.522 146 D HA 0.225 4.865 4.640 -0.000 0.000 0.218 146 D C 0.420 176.763 176.300 0.072 0.000 1.149 146 D CA 0.142 54.207 54.000 0.108 0.000 0.981 146 D CB 0.041 40.907 40.800 0.110 0.000 1.041 146 D HN 0.422 nan 8.370 nan 0.000 0.518 147 S N 1.092 116.846 115.700 0.090 0.000 2.571 147 S HA -0.068 4.402 4.470 -0.000 0.000 0.298 147 S C 1.721 176.348 174.600 0.044 0.000 1.280 147 S CA -0.552 57.691 58.200 0.071 0.000 1.052 147 S CB 1.368 64.631 63.200 0.105 0.000 0.799 147 S HN 0.341 nan 8.310 nan 0.000 0.501 148 V N 2.403 122.333 119.914 0.026 0.000 2.871 148 V HA 0.073 4.193 4.120 -0.000 0.000 0.256 148 V C 0.914 177.023 176.094 0.024 0.000 1.082 148 V CA 1.431 63.741 62.300 0.016 0.000 1.105 148 V CB -0.636 31.189 31.823 0.004 0.000 0.713 148 V HN 0.815 nan 8.190 nan 0.000 0.473 149 K N -0.121 120.300 120.400 0.035 0.000 2.589 149 K HA 0.399 4.719 4.320 -0.000 0.000 0.265 149 K C -0.885 175.748 176.600 0.055 0.000 0.935 149 K CA -0.153 56.157 56.287 0.038 0.000 0.850 149 K CB 2.089 34.608 32.500 0.033 0.000 1.372 149 K HN 0.179 nan 8.250 nan 0.000 0.420 150 T N -1.403 113.186 114.554 0.058 0.000 2.858 150 T HA 0.765 5.115 4.350 -0.000 0.000 0.285 150 T C -1.064 173.688 174.700 0.087 0.000 1.052 150 T CA -0.792 61.365 62.100 0.094 0.000 1.009 150 T CB 1.815 70.737 68.868 0.089 0.000 1.241 150 T HN 0.274 nan 8.240 nan 0.000 0.542 151 V N 1.632 121.625 119.914 0.132 0.000 2.924 151 V HA 0.502 4.622 4.120 -0.000 0.000 0.300 151 V C -2.800 173.423 176.094 0.215 0.000 1.227 151 V CA -1.967 60.413 62.300 0.134 0.000 0.954 151 V CB 2.689 34.577 31.823 0.110 0.000 1.055 151 V HN 0.868 nan 8.190 nan 0.000 0.429 152 P HA 0.216 nan 4.420 nan 0.000 0.268 152 P C -1.408 176.103 177.300 0.353 0.000 1.205 152 P CA 0.358 63.600 63.100 0.236 0.000 0.771 152 P CB 0.407 32.195 31.700 0.146 0.000 0.858 153 W N 3.210 124.598 121.300 0.146 0.000 3.018 153 W HA 0.565 5.225 4.660 -0.000 0.000 0.352 153 W C -1.865 174.735 176.519 0.136 0.000 1.230 153 W CA -0.497 56.938 57.345 0.150 0.000 1.162 153 W CB 1.415 30.992 29.460 0.195 0.000 1.483 153 W HN 0.188 nan 8.180 nan 0.000 0.584 154 N N 1.694 119.918 118.700 -0.793 0.000 2.500 154 N HA 0.341 5.081 4.740 -0.000 0.000 0.291 154 N C -1.910 172.910 175.510 -1.150 0.000 1.092 154 N CA -0.285 52.356 53.050 -0.682 0.000 0.890 154 N CB 2.141 40.437 38.487 -0.319 0.000 1.466 154 N HN 0.334 nan 8.380 nan 0.000 0.507 155 S N 2.342 117.492 115.700 -0.917 0.000 2.489 155 S HA 0.499 4.969 4.470 -0.000 0.000 0.277 155 S C -0.688 173.738 174.600 -0.290 0.000 1.230 155 S CA -0.442 57.341 58.200 -0.695 0.000 1.053 155 S CB 0.249 63.240 63.200 -0.348 0.000 0.955 155 S HN 0.323 nan 8.310 nan 0.000 0.488 156 V N 5.025 124.830 119.914 -0.181 0.000 2.357 156 V HA 0.359 4.479 4.120 -0.000 0.000 0.284 156 V C 0.500 176.578 176.094 -0.027 0.000 1.018 156 V CA -0.788 61.459 62.300 -0.089 0.000 0.841 156 V CB 1.381 33.158 31.823 -0.077 0.000 0.991 156 V HN 0.919 nan 8.190 nan 0.000 0.437 157 S N 4.187 119.876 115.700 -0.018 0.000 2.546 157 S HA 0.388 4.858 4.470 -0.000 0.000 0.290 157 S C 1.392 175.996 174.600 0.008 0.000 1.262 157 S CA 0.971 59.172 58.200 0.002 0.000 1.083 157 S CB -0.113 63.088 63.200 0.001 0.000 0.859 157 S HN 1.861 nan 8.310 nan 0.000 0.495 158 G N 3.029 111.842 108.800 0.021 0.000 2.199 158 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.254 158 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.254 158 G C 0.253 175.165 174.900 0.020 0.000 0.982 158 G CA 0.079 45.192 45.100 0.021 0.000 0.632 158 G HN 1.462 nan 8.290 nan 0.000 0.529 159 A N 0.140 122.971 122.820 0.017 0.000 2.354 159 A HA 0.698 5.018 4.320 -0.000 0.000 0.269 159 A C 0.476 178.058 177.584 -0.004 0.000 1.109 159 A CA 0.118 52.157 52.037 0.003 0.000 0.800 159 A CB 1.204 20.200 19.000 -0.008 0.000 1.045 159 A HN 1.086 nan 8.150 nan 0.000 0.489 160 V N 3.855 123.751 119.914 -0.030 0.000 2.432 160 V HA 0.243 4.363 4.120 -0.000 0.000 0.271 160 V C 0.152 176.153 176.094 -0.156 0.000 1.046 160 V CA -0.073 62.185 62.300 -0.070 0.000 0.945 160 V CB 0.938 32.737 31.823 -0.041 0.000 0.992 160 V HN 0.615 nan 8.190 nan 0.000 0.471 161 V N 6.182 125.884 119.914 -0.352 0.000 2.612 161 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 161 V C 0.003 175.776 176.094 -0.535 0.000 1.046 161 V CA -0.923 61.072 62.300 -0.508 0.000 0.946 161 V CB 1.957 33.235 31.823 -0.909 0.000 1.003 161 V HN 0.810 nan 8.190 nan 0.000 0.459 162 K N 2.690 122.868 120.400 -0.371 0.000 2.345 162 K HA 0.798 5.118 4.320 -0.000 0.000 0.255 162 K C -1.598 174.797 176.600 -0.343 0.000 0.934 162 K CA -0.602 55.500 56.287 -0.309 0.000 0.801 162 K CB 2.422 34.818 32.500 -0.173 0.000 1.137 162 K HN 0.417 nan 8.250 nan 0.000 0.424 163 V N 1.476 121.098 119.914 -0.486 0.000 2.823 163 V HA 0.499 4.618 4.120 -0.000 0.000 0.312 163 V C -0.599 175.224 176.094 -0.452 0.000 1.072 163 V CA -0.740 61.259 62.300 -0.501 0.000 0.937 163 V CB 2.321 33.669 31.823 -0.791 0.000 1.013 163 V HN 0.793 nan 8.190 nan 0.000 0.430 164 T N 2.806 117.215 114.554 -0.242 0.000 2.881 164 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 164 T C -0.929 173.728 174.700 -0.071 0.000 1.000 164 T CA -0.417 61.597 62.100 -0.143 0.000 0.978 164 T CB 1.746 70.558 68.868 -0.092 0.000 0.997 164 T HN 0.427 nan 8.240 nan 0.000 0.443 165 V N 4.351 124.254 119.914 -0.018 0.000 2.709 165 V HA 0.624 4.744 4.120 -0.000 0.000 0.308 165 V C -0.672 175.416 176.094 -0.010 0.000 1.062 165 V CA -0.832 61.498 62.300 0.050 0.000 0.901 165 V CB 1.940 33.880 31.823 0.195 0.000 1.003 165 V HN 0.807 nan 8.190 nan 0.000 0.425 166 I N 4.206 124.731 120.570 -0.075 0.000 2.466 166 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 166 I C -1.589 174.372 176.117 -0.260 0.000 1.026 166 I CA -0.740 60.451 61.300 -0.183 0.000 1.078 166 I CB 2.143 40.065 38.000 -0.130 0.000 1.249 166 I HN 0.670 nan 8.210 nan 0.000 0.429 167 Y N 5.318 125.228 120.300 -0.651 0.000 2.331 167 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 167 Y C -0.942 174.757 175.900 -0.335 0.000 0.960 167 Y CA -0.883 56.855 58.100 -0.604 0.000 1.130 167 Y CB 1.489 39.259 38.460 -1.149 0.000 1.164 167 Y HN 0.537 nan 8.280 nan 0.000 0.458 168 D N 3.138 123.038 120.400 -0.834 0.000 2.392 168 D HA 0.205 4.845 4.640 -0.000 0.000 0.228 168 D C 0.736 176.617 176.300 -0.698 0.000 1.074 168 D CA 0.031 53.695 54.000 -0.561 0.000 0.838 168 D CB 1.422 42.018 40.800 -0.340 0.000 1.067 168 D HN 0.566 nan 8.370 nan 0.000 0.511 169 S N 2.236 117.703 115.700 -0.388 0.000 2.370 169 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 169 S C 1.834 176.353 174.600 -0.134 0.000 1.033 169 S CA 1.460 59.556 58.200 -0.173 0.000 1.011 169 S CB -0.655 62.571 63.200 0.043 0.000 0.852 169 S HN 0.479 nan 8.310 nan 0.000 0.457 170 S N 2.430 118.058 115.700 -0.120 0.000 2.356 170 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 170 S C 2.202 176.744 174.600 -0.096 0.000 1.032 170 S CA 1.626 59.777 58.200 -0.083 0.000 1.005 170 S CB -1.640 61.520 63.200 -0.066 0.000 0.867 170 S HN 0.882 nan 8.310 nan 0.000 0.449 171 T N -1.191 113.280 114.554 -0.138 0.000 3.054 171 T HA 0.267 4.617 4.350 -0.000 0.000 0.259 171 T C 0.535 175.159 174.700 -0.127 0.000 1.092 171 T CA 0.390 62.420 62.100 -0.117 0.000 1.121 171 T CB -0.554 68.246 68.868 -0.114 0.000 0.912 171 T HN 0.428 nan 8.240 nan 0.000 0.489 172 K N 1.080 121.343 120.400 -0.229 0.000 3.251 172 K HA -0.108 4.212 4.320 -0.000 0.000 0.282 172 K C -0.755 175.755 176.600 -0.151 0.000 1.201 172 K CA 0.567 56.731 56.287 -0.205 0.000 0.827 172 K CB -2.391 30.118 32.500 0.015 0.000 1.286 172 K HN 0.454 nan 8.250 nan 0.000 0.503 173 T N 1.152 115.531 114.554 -0.291 0.000 2.799 173 T HA 0.462 4.812 4.350 -0.000 0.000 0.286 173 T C -0.364 174.276 174.700 -0.101 0.000 0.973 173 T CA -0.669 61.352 62.100 -0.131 0.000 1.035 173 T CB 1.270 70.067 68.868 -0.119 0.000 0.932 173 T HN 0.219 nan 8.240 nan 0.000 0.469 174 L N 3.613 124.907 121.223 0.119 0.000 2.280 174 L HA 0.613 4.953 4.340 -0.000 0.000 0.287 174 L C -0.490 176.436 176.870 0.095 0.000 1.023 174 L CA 0.074 55.045 54.840 0.217 0.000 0.819 174 L CB 1.093 43.340 42.059 0.313 0.000 1.212 174 L HN 0.557 nan 8.230 nan 0.000 0.420 175 S N 3.780 119.507 115.700 0.044 0.000 2.503 175 S HA 0.869 5.339 4.470 -0.000 0.000 0.301 175 S C -0.879 173.748 174.600 0.044 0.000 1.087 175 S CA -0.667 57.548 58.200 0.026 0.000 1.042 175 S CB 1.990 65.180 63.200 -0.017 0.000 1.043 175 S HN 0.423 nan 8.310 nan 0.000 0.489 176 V N 1.149 121.092 119.914 0.047 0.000 2.789 176 V HA 0.895 5.014 4.120 -0.000 0.000 0.311 176 V C -0.531 175.583 176.094 0.033 0.000 1.073 176 V CA -0.826 61.507 62.300 0.056 0.000 0.921 176 V CB 1.759 33.634 31.823 0.087 0.000 1.009 176 V HN 1.026 nan 8.190 nan 0.000 0.426 177 A N 3.493 126.322 122.820 0.015 0.000 2.357 177 A HA 0.820 5.140 4.320 -0.000 0.000 0.295 177 A C -1.023 176.559 177.584 -0.003 0.000 1.121 177 A CA -0.501 51.541 52.037 0.008 0.000 0.742 177 A CB 1.506 20.500 19.000 -0.011 0.000 1.181 177 A HN 0.721 nan 8.150 nan 0.000 0.454 178 V N 2.484 122.418 119.914 0.034 0.000 2.370 178 V HA 0.415 4.535 4.120 -0.000 0.000 0.279 178 V C 0.269 176.394 176.094 0.051 0.000 1.029 178 V CA -0.236 62.084 62.300 0.034 0.000 0.870 178 V CB 1.420 33.297 31.823 0.091 0.000 0.984 178 V HN 0.836 nan 8.190 nan 0.000 0.451 179 T N 5.377 119.926 114.554 -0.009 0.000 2.762 179 T HA 0.300 4.650 4.350 -0.000 0.000 0.303 179 T C 0.268 174.979 174.700 0.019 0.000 0.977 179 T CA -0.250 61.852 62.100 0.004 0.000 0.961 179 T CB -0.008 68.838 68.868 -0.037 0.000 0.944 179 T HN 0.711 nan 8.240 nan 0.000 0.481 180 N N 1.851 120.600 118.700 0.083 0.000 2.354 180 N HA 0.108 4.848 4.740 -0.000 0.000 0.246 180 N C 1.230 176.751 175.510 0.019 0.000 1.285 180 N CA -0.450 52.651 53.050 0.085 0.000 0.925 180 N CB 0.508 39.059 38.487 0.107 0.000 1.174 180 N HN 0.508 nan 8.380 nan 0.000 0.478 181 D N 0.233 120.634 120.400 0.002 0.000 2.116 181 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 181 D C 1.004 177.300 176.300 -0.007 0.000 0.998 181 D CA 1.544 55.536 54.000 -0.012 0.000 0.836 181 D CB -0.235 40.555 40.800 -0.016 0.000 0.951 181 D HN 0.755 nan 8.370 nan 0.000 0.449 182 N N -1.738 116.960 118.700 -0.003 0.000 2.571 182 N HA -0.009 4.731 4.740 -0.000 0.000 0.189 182 N C 1.349 176.862 175.510 0.004 0.000 1.154 182 N CA 0.726 53.776 53.050 -0.001 0.000 0.907 182 N CB 0.275 38.761 38.487 -0.002 0.000 0.977 182 N HN 0.302 nan 8.380 nan 0.000 0.449 183 G N 0.167 108.972 108.800 0.007 0.000 2.234 183 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.235 183 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.235 183 G C -0.462 174.449 174.900 0.019 0.000 0.997 183 G CA 0.143 45.248 45.100 0.008 0.000 0.623 183 G HN 0.456 nan 8.290 nan 0.000 0.514 184 D N 1.140 121.558 120.400 0.030 0.000 2.382 184 D HA 0.498 5.138 4.640 -0.000 0.000 0.240 184 D C 1.116 177.452 176.300 0.061 0.000 1.146 184 D CA 0.643 54.669 54.000 0.043 0.000 0.897 184 D CB 1.011 41.841 40.800 0.051 0.000 1.197 184 D HN 0.864 nan 8.370 nan 0.000 0.432 185 I N -2.438 118.169 120.570 0.061 0.000 2.562 185 I HA 0.571 4.741 4.170 -0.000 0.000 0.301 185 I C -0.442 175.734 176.117 0.099 0.000 1.003 185 I CA -0.591 60.751 61.300 0.070 0.000 1.127 185 I CB 2.185 40.209 38.000 0.040 0.000 1.304 185 I HN -0.031 nan 8.210 nan 0.000 0.446 186 T N 3.083 117.712 114.554 0.125 0.000 2.841 186 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 186 T C -0.103 174.653 174.700 0.093 0.000 1.000 186 T CA -0.576 61.611 62.100 0.144 0.000 0.977 186 T CB 1.713 70.733 68.868 0.252 0.000 0.979 186 T HN 0.925 nan 8.240 nan 0.000 0.446 187 T N 0.181 114.780 114.554 0.075 0.000 2.888 187 T HA 0.887 5.237 4.350 -0.000 0.000 0.288 187 T C -0.735 173.993 174.700 0.048 0.000 1.063 187 T CA -0.937 61.193 62.100 0.051 0.000 1.010 187 T CB 1.712 70.601 68.868 0.035 0.000 1.214 187 T HN 0.716 nan 8.240 nan 0.000 0.533 188 I N -0.212 120.380 120.570 0.038 0.000 2.746 188 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 188 I C -1.944 174.194 176.117 0.035 0.000 1.600 188 I CA -0.667 60.654 61.300 0.036 0.000 1.019 188 I CB 1.470 39.488 38.000 0.029 0.000 1.426 188 I HN 1.266 nan 8.210 nan 0.000 0.460 189 A N 5.112 127.953 122.820 0.034 0.000 2.587 189 A HA 0.902 5.222 4.320 -0.000 0.000 0.293 189 A C -1.507 176.100 177.584 0.038 0.000 1.087 189 A CA -0.440 51.618 52.037 0.035 0.000 0.692 189 A CB 2.208 21.218 19.000 0.017 0.000 1.291 189 A HN 0.674 nan 8.150 nan 0.000 0.407 190 Q N 0.048 119.877 119.800 0.049 0.000 2.438 190 Q HA 0.498 4.838 4.340 -0.000 0.000 0.272 190 Q C -2.171 173.866 176.000 0.062 0.000 0.994 190 Q CA -0.437 55.395 55.803 0.048 0.000 0.887 190 Q CB 1.912 30.682 28.738 0.053 0.000 1.432 190 Q HN 0.856 nan 8.270 nan 0.000 0.392 191 V N 3.671 123.612 119.914 0.044 0.000 2.427 191 V HA 0.475 4.595 4.120 -0.000 0.000 0.268 191 V C -0.572 175.565 176.094 0.073 0.000 1.046 191 V CA -0.240 62.089 62.300 0.048 0.000 0.970 191 V CB 0.905 32.738 31.823 0.016 0.000 1.001 191 V HN 0.588 nan 8.190 nan 0.000 0.476 192 V N 3.989 123.985 119.914 0.137 0.000 2.447 192 V HA 0.315 4.435 4.120 -0.000 0.000 0.292 192 V C -0.245 175.947 176.094 0.163 0.000 1.021 192 V CA -0.750 61.624 62.300 0.124 0.000 0.850 192 V CB 1.866 33.771 31.823 0.137 0.000 1.005 192 V HN 0.802 nan 8.190 nan 0.000 0.426 193 D N 4.299 124.745 120.400 0.076 0.000 2.416 193 D HA 0.209 4.849 4.640 -0.000 0.000 0.240 193 D C 1.159 177.462 176.300 0.006 0.000 1.250 193 D CA 0.094 54.126 54.000 0.054 0.000 0.967 193 D CB 0.859 41.650 40.800 -0.015 0.000 1.059 193 D HN 0.487 nan 8.370 nan 0.000 0.512 194 L N 3.085 124.337 121.223 0.049 0.000 2.127 194 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 194 L C 2.313 179.099 176.870 -0.140 0.000 1.089 194 L CA 1.028 55.849 54.840 -0.030 0.000 0.757 194 L CB -0.262 41.759 42.059 -0.064 0.000 0.899 194 L HN 0.386 nan 8.230 nan 0.000 0.434 195 K N 0.576 120.769 120.400 -0.346 0.000 2.555 195 K HA -0.067 4.253 4.320 -0.000 0.000 0.193 195 K C 1.319 177.496 176.600 -0.705 0.000 1.032 195 K CA 0.922 56.605 56.287 -1.007 0.000 1.004 195 K CB 0.164 32.036 32.500 -1.047 0.000 0.804 195 K HN 0.267 nan 8.250 nan 0.000 0.496 196 A N 0.101 122.739 122.820 -0.303 0.000 2.469 196 A HA 0.201 4.521 4.320 -0.000 0.000 0.245 196 A C 0.973 178.516 177.584 -0.068 0.000 1.221 196 A CA -0.358 51.574 52.037 -0.175 0.000 0.946 196 A CB 0.400 19.320 19.000 -0.134 0.000 1.049 196 A HN 0.065 nan 8.150 nan 0.000 0.529 197 K N -0.740 119.644 120.400 -0.026 0.000 2.450 197 K HA 0.461 4.781 4.320 -0.000 0.000 0.206 197 K C -0.314 176.392 176.600 0.176 0.000 1.148 197 K CA 0.419 56.726 56.287 0.032 0.000 1.014 197 K CB 0.697 33.191 32.500 -0.010 0.000 0.966 197 K HN 0.415 nan 8.250 nan 0.000 0.566 198 L N 1.952 123.304 121.223 0.216 0.000 2.376 198 L HA 0.442 4.782 4.340 -0.000 0.000 0.258 198 L C -2.471 174.640 176.870 0.403 0.000 1.013 198 L CA -2.150 52.848 54.840 0.262 0.000 0.822 198 L CB 2.573 44.712 42.059 0.133 0.000 1.388 198 L HN -0.169 nan 8.230 nan 0.000 0.413 199 P HA 0.090 nan 4.420 nan 0.000 0.274 199 P C -0.071 177.221 177.300 -0.013 0.000 1.260 199 P CA -0.209 62.983 63.100 0.153 0.000 0.793 199 P CB 0.781 32.479 31.700 -0.003 0.000 1.048 200 E N -0.244 119.626 120.200 -0.551 0.000 2.219 200 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 200 E C 0.434 176.772 176.600 -0.437 0.000 0.998 200 E CA 1.231 56.992 56.400 -1.065 0.000 0.818 200 E CB -0.038 29.069 29.700 -0.987 0.000 0.741 200 E HN 0.352 nan 8.360 nan 0.000 0.477 201 R N 0.081 120.440 120.500 -0.236 0.000 2.561 201 R HA 0.392 4.732 4.340 -0.000 0.000 0.297 201 R C -0.714 175.518 176.300 -0.112 0.000 0.969 201 R CA -0.508 55.517 56.100 -0.125 0.000 0.879 201 R CB 2.260 32.495 30.300 -0.108 0.000 1.178 201 R HN -0.092 nan 8.270 nan 0.000 0.445 202 V N -1.509 118.338 119.914 -0.112 0.000 3.156 202 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 202 V C -0.914 175.045 176.094 -0.226 0.000 1.234 202 V CA -1.178 61.000 62.300 -0.204 0.000 1.065 202 V CB 2.399 34.039 31.823 -0.304 0.000 1.088 202 V HN 0.587 nan 8.190 nan 0.000 0.451 203 K N 0.347 120.547 120.400 -0.332 0.000 2.318 203 K HA 0.692 5.011 4.320 -0.000 0.000 0.249 203 K C -1.919 174.326 176.600 -0.591 0.000 0.942 203 K CA -0.335 55.780 56.287 -0.286 0.000 0.808 203 K CB 2.353 34.733 32.500 -0.202 0.000 1.189 203 K HN 0.578 nan 8.250 nan 0.000 0.428 204 F N 0.270 120.023 119.950 -0.328 0.000 2.443 204 F HA 0.607 5.134 4.527 -0.000 0.000 0.335 204 F C 0.868 176.296 175.800 -0.619 0.000 1.104 204 F CA -0.018 57.678 58.000 -0.505 0.000 1.013 204 F CB 2.175 41.060 39.000 -0.193 0.000 1.136 204 F HN 0.656 nan 8.300 nan 0.000 0.470 205 G N 1.550 109.667 108.800 -1.139 0.000 2.554 205 G HA2 0.615 4.575 3.960 -0.000 0.000 0.306 205 G HA3 0.615 4.575 3.960 -0.000 0.000 0.306 205 G C -2.168 171.952 174.900 -1.299 0.000 1.320 205 G CA -0.732 43.686 45.100 -1.137 0.000 0.800 205 G HN 0.321 nan 8.290 nan 0.000 0.481 206 F N -0.104 119.670 119.950 -0.294 0.000 2.561 206 F HA 0.820 5.347 4.527 -0.000 0.000 0.321 206 F C 0.488 176.322 175.800 0.056 0.000 1.065 206 F CA -0.777 57.154 58.000 -0.115 0.000 0.934 206 F CB 2.792 41.617 39.000 -0.292 0.000 1.215 206 F HN 0.536 nan 8.300 nan 0.000 0.471 207 S N 1.205 116.988 115.700 0.139 0.000 2.541 207 S HA 0.910 5.380 4.470 -0.000 0.000 0.271 207 S C -1.572 172.925 174.600 -0.171 0.000 1.133 207 S CA -0.355 57.794 58.200 -0.085 0.000 0.876 207 S CB 1.513 64.510 63.200 -0.339 0.000 1.105 207 S HN 1.044 nan 8.310 nan 0.000 0.470 208 A N 2.055 124.722 122.820 -0.255 0.000 2.539 208 A HA 0.929 5.249 4.320 -0.000 0.000 0.296 208 A C -0.668 176.700 177.584 -0.360 0.000 1.073 208 A CA -0.507 51.279 52.037 -0.418 0.000 0.700 208 A CB 1.672 20.227 19.000 -0.741 0.000 1.296 208 A HN 1.578 nan 8.150 nan 0.000 0.405 209 S N -0.126 115.377 115.700 -0.328 0.000 2.588 209 S HA 0.913 5.383 4.470 -0.000 0.000 0.275 209 S C -0.061 174.480 174.600 -0.098 0.000 1.130 209 S CA -0.186 57.901 58.200 -0.189 0.000 0.855 209 S CB 1.531 64.643 63.200 -0.148 0.000 1.116 209 S HN 1.944 nan 8.310 nan 0.000 0.472 210 G N 0.280 109.039 108.800 -0.069 0.000 2.788 210 G HA2 0.801 4.761 3.960 -0.000 0.000 0.293 210 G HA3 0.801 4.761 3.960 -0.000 0.000 0.293 210 G C -0.499 174.364 174.900 -0.063 0.000 1.305 210 G CA -0.384 44.691 45.100 -0.041 0.000 1.005 210 G HN 1.373 nan 8.290 nan 0.000 0.496 211 S N -1.428 114.231 115.700 -0.068 0.000 2.971 211 S HA 0.452 4.922 4.470 -0.000 0.000 0.320 211 S C 1.254 175.833 174.600 -0.034 0.000 1.111 211 S CA -0.364 57.797 58.200 -0.065 0.000 0.870 211 S CB 0.861 63.993 63.200 -0.114 0.000 1.331 211 S HN 0.597 nan 8.310 nan 0.000 0.635 212 L N 0.608 121.821 121.223 -0.018 0.000 1.994 212 L HA 0.177 4.517 4.340 -0.000 0.000 0.208 212 L C 2.133 179.051 176.870 0.079 0.000 1.071 212 L CA 2.210 57.062 54.840 0.020 0.000 0.745 212 L CB -0.938 41.129 42.059 0.014 0.000 0.892 212 L HN 0.918 nan 8.230 nan 0.000 0.431 213 G N -1.739 107.104 108.800 0.072 0.000 2.762 213 G HA2 0.104 4.064 3.960 -0.000 0.000 0.209 213 G HA3 0.104 4.064 3.960 -0.000 0.000 0.209 213 G C 0.727 175.755 174.900 0.212 0.000 1.134 213 G CA 0.375 45.572 45.100 0.162 0.000 0.781 213 G HN 0.474 nan 8.290 nan 0.000 0.528 214 G N 0.788 109.617 108.800 0.048 0.000 2.393 214 G HA2 0.567 4.527 3.960 -0.000 0.000 0.311 214 G HA3 0.567 4.527 3.960 -0.000 0.000 0.311 214 G C -0.360 174.534 174.900 -0.011 0.000 1.067 214 G CA -0.587 44.522 45.100 0.015 0.000 1.000 214 G HN 0.274 nan 8.290 nan 0.000 0.422 215 R N 1.780 122.266 120.500 -0.023 0.000 2.651 215 R HA 0.573 4.913 4.340 -0.000 0.000 0.278 215 R C -0.731 175.502 176.300 -0.112 0.000 1.010 215 R CA -0.859 55.142 56.100 -0.165 0.000 0.896 215 R CB 2.391 32.359 30.300 -0.553 0.000 1.211 215 R HN 0.761 nan 8.270 nan 0.000 0.456 216 Q N 1.772 121.511 119.800 -0.103 0.000 2.575 216 Q HA 0.407 4.747 4.340 -0.000 0.000 0.290 216 Q C -1.229 174.625 176.000 -0.243 0.000 0.963 216 Q CA -0.939 54.765 55.803 -0.166 0.000 0.783 216 Q CB 1.371 29.987 28.738 -0.203 0.000 1.467 216 Q HN 0.509 nan 8.270 nan 0.000 0.402 217 I N 2.272 122.730 120.570 -0.187 0.000 2.533 217 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 217 I C -0.727 175.269 176.117 -0.201 0.000 1.109 217 I CA -0.014 61.219 61.300 -0.111 0.000 1.412 217 I CB 0.168 38.144 38.000 -0.040 0.000 1.396 217 I HN 0.532 nan 8.210 nan 0.000 0.543 218 H N 6.655 125.722 119.070 -0.004 0.000 2.708 218 H HA 0.554 5.110 4.556 -0.000 0.000 0.320 218 H C -0.903 174.415 175.328 -0.017 0.000 0.991 218 H CA -0.460 55.579 56.048 -0.015 0.000 1.243 218 H CB 1.065 30.795 29.762 -0.052 0.000 1.446 218 H HN 0.378 nan 8.280 nan 0.000 0.502 219 L N 3.956 125.249 121.223 0.116 0.000 2.346 219 L HA 0.450 4.790 4.340 -0.000 0.000 0.276 219 L C -0.615 176.288 176.870 0.055 0.000 1.006 219 L CA -0.972 53.913 54.840 0.074 0.000 0.817 219 L CB 1.818 43.929 42.059 0.087 0.000 1.272 219 L HN 0.502 nan 8.230 nan 0.000 0.421 220 I N 2.987 123.531 120.570 -0.043 0.000 2.339 220 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 220 I C 0.928 177.091 176.117 0.075 0.000 0.994 220 I CA -0.038 61.182 61.300 -0.133 0.000 1.191 220 I CB 1.506 39.223 38.000 -0.471 0.000 1.343 220 I HN 0.704 nan 8.210 nan 0.000 0.458 221 R N 3.159 123.764 120.500 0.175 0.000 2.128 221 R HA 0.127 4.467 4.340 -0.000 0.000 0.211 221 R C 0.250 176.774 176.300 0.373 0.000 1.067 221 R CA 0.487 56.736 56.100 0.249 0.000 1.010 221 R CB 0.304 30.700 30.300 0.160 0.000 0.922 221 R HN 0.774 nan 8.270 nan 0.000 0.457 222 S N -1.585 114.361 115.700 0.410 0.000 2.567 222 S HA 0.473 4.943 4.470 -0.000 0.000 0.270 222 S C -2.145 172.858 174.600 0.672 0.000 1.152 222 S CA -1.027 57.448 58.200 0.458 0.000 0.835 222 S CB 1.969 65.327 63.200 0.264 0.000 1.115 222 S HN 0.258 nan 8.310 nan 0.000 0.459 223 W N 2.197 123.789 121.300 0.488 0.000 3.624 223 W HA 0.673 5.333 4.660 -0.000 0.000 0.312 223 W C -1.413 175.380 176.519 0.457 0.000 1.203 223 W CA -0.220 57.484 57.345 0.598 0.000 1.225 223 W CB 1.554 31.532 29.460 0.864 0.000 1.321 223 W HN 1.300 nan 8.180 nan 0.000 0.506 224 S N 4.719 120.589 115.700 0.283 0.000 2.570 224 S HA 0.910 5.380 4.470 -0.000 0.000 0.286 224 S C -1.480 172.916 174.600 -0.339 0.000 1.099 224 S CA -0.674 57.438 58.200 -0.146 0.000 0.913 224 S CB 2.674 65.844 63.200 -0.050 0.000 1.085 224 S HN 0.752 nan 8.310 nan 0.000 0.480 225 F N 0.473 119.840 119.950 -0.972 0.000 2.650 225 F HA 0.636 5.163 4.527 -0.000 0.000 0.310 225 F C -1.589 173.744 175.800 -0.779 0.000 1.112 225 F CA -0.071 57.346 58.000 -0.971 0.000 0.986 225 F CB 1.877 39.873 39.000 -1.673 0.000 1.285 225 F HN 0.776 nan 8.300 nan 0.000 0.440 226 T N 3.279 117.225 114.554 -1.013 0.000 3.032 226 T HA 0.578 4.928 4.350 -0.000 0.000 0.312 226 T C -1.282 173.029 174.700 -0.647 0.000 1.078 226 T CA -0.824 60.916 62.100 -0.601 0.000 1.028 226 T CB 1.604 70.281 68.868 -0.320 0.000 1.091 226 T HN 0.709 nan 8.240 nan 0.000 0.457 227 S N 1.475 116.999 115.700 -0.294 0.000 2.570 227 S HA 0.913 5.383 4.470 -0.000 0.000 0.286 227 S C -0.943 173.674 174.600 0.028 0.000 1.099 227 S CA -0.788 57.372 58.200 -0.067 0.000 0.913 227 S CB 2.202 65.476 63.200 0.123 0.000 1.085 227 S HN 0.571 nan 8.310 nan 0.000 0.480 228 T N 2.009 116.609 114.554 0.077 0.000 3.071 228 T HA 0.529 4.879 4.350 -0.000 0.000 0.311 228 T C -1.683 173.081 174.700 0.105 0.000 1.042 228 T CA -0.443 61.699 62.100 0.069 0.000 1.028 228 T CB 1.271 70.155 68.868 0.027 0.000 1.068 228 T HN 0.719 nan 8.240 nan 0.000 0.451 229 L N 4.207 125.493 121.223 0.105 0.000 2.325 229 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 229 L C -0.995 175.927 176.870 0.086 0.000 1.004 229 L CA -0.634 54.278 54.840 0.118 0.000 0.823 229 L CB 0.914 43.055 42.059 0.137 0.000 1.236 229 L HN 0.634 nan 8.230 nan 0.000 0.415 230 I N 3.700 124.319 120.570 0.081 0.000 2.471 230 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 230 I C 0.591 176.747 176.117 0.065 0.000 1.079 230 I CA 0.471 61.807 61.300 0.061 0.000 1.398 230 I CB 1.254 39.285 38.000 0.051 0.000 1.403 230 I HN 0.762 nan 8.210 nan 0.000 0.530 231 T N 1.476 116.062 114.554 0.052 0.000 3.315 231 T HA 0.491 4.841 4.350 -0.000 0.000 0.275 231 T C -0.019 174.706 174.700 0.041 0.000 1.598 231 T CA -0.569 61.561 62.100 0.049 0.000 1.368 231 T CB -0.000 68.893 68.868 0.042 0.000 1.079 231 T HN 0.731 nan 8.240 nan 0.000 0.703 232 T N 0.000 114.580 114.554 0.044 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.122 62.100 0.036 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658