REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1v6m_1_E DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 E N 1.992 122.216 120.200 0.039 0.000 2.113 2 E HA 0.635 4.985 4.350 0.000 0.000 0.273 2 E C -0.817 175.812 176.600 0.048 0.000 0.924 2 E CA -0.174 56.252 56.400 0.045 0.000 0.764 2 E CB 1.088 30.821 29.700 0.056 0.000 1.104 2 E HN 0.512 nan 8.360 nan 0.000 0.406 3 T N 3.310 117.885 114.554 0.035 0.000 2.824 3 T HA 0.395 4.745 4.350 0.000 0.000 0.282 3 T C -0.912 173.809 174.700 0.034 0.000 0.993 3 T CA -0.547 61.566 62.100 0.023 0.000 0.967 3 T CB 1.484 70.346 68.868 -0.010 0.000 0.960 3 T HN 0.234 nan 8.240 nan 0.000 0.441 4 V N 3.354 123.296 119.914 0.047 0.000 2.495 4 V HA 0.838 4.958 4.120 0.000 0.000 0.298 4 V C -0.202 175.889 176.094 -0.006 0.000 1.031 4 V CA -0.728 61.620 62.300 0.081 0.000 0.871 4 V CB 1.635 33.569 31.823 0.184 0.000 0.988 4 V HN 1.063 nan 8.190 nan 0.000 0.432 5 S N 4.584 120.255 115.700 -0.049 0.000 2.536 5 S HA 0.927 5.397 4.470 0.000 0.000 0.271 5 S C -1.140 173.352 174.600 -0.180 0.000 1.134 5 S CA -0.704 57.367 58.200 -0.216 0.000 0.897 5 S CB 2.181 65.262 63.200 -0.197 0.000 1.094 5 S HN 1.088 nan 8.310 nan 0.000 0.473 6 F N -0.373 119.389 119.950 -0.313 0.000 2.668 6 F HA 0.864 5.391 4.527 0.000 0.000 0.309 6 F C -1.227 174.259 175.800 -0.524 0.000 1.117 6 F CA -1.066 56.646 58.000 -0.481 0.000 0.951 6 F CB 1.211 39.784 39.000 -0.710 0.000 1.323 6 F HN 0.689 nan 8.300 nan 0.000 0.451 7 N N 0.966 119.486 118.700 -0.299 0.000 2.371 7 N HA 0.611 5.351 4.740 0.000 0.000 0.291 7 N C -2.284 173.029 175.510 -0.328 0.000 1.053 7 N CA -0.502 52.403 53.050 -0.242 0.000 0.870 7 N CB 1.538 39.939 38.487 -0.143 0.000 1.503 7 N HN 0.658 nan 8.380 nan 0.000 0.485 8 F N 2.289 122.274 119.950 0.059 0.000 2.496 8 F HA 0.424 4.951 4.527 -0.000 0.000 0.341 8 F C 0.998 176.684 175.800 -0.190 0.000 1.134 8 F CA -0.828 57.090 58.000 -0.137 0.000 0.968 8 F CB 1.683 40.562 39.000 -0.200 0.000 1.205 8 F HN 0.460 nan 8.300 nan 0.000 0.436 9 N N 1.027 119.716 118.700 -0.020 0.000 2.282 9 N HA 0.045 4.785 4.740 0.000 0.000 0.185 9 N C -0.118 175.324 175.510 -0.115 0.000 1.099 9 N CA 0.325 53.358 53.050 -0.028 0.000 0.878 9 N CB 0.778 39.266 38.487 0.001 0.000 0.993 9 N HN 0.599 nan 8.380 nan 0.000 0.481 10 S N -0.914 114.604 115.700 -0.303 0.000 2.636 10 S HA 0.683 5.153 4.470 0.000 0.000 0.268 10 S C -1.364 172.876 174.600 -0.601 0.000 1.159 10 S CA -0.863 57.166 58.200 -0.285 0.000 0.815 10 S CB 1.350 64.519 63.200 -0.052 0.000 1.130 10 S HN -0.059 nan 8.310 nan 0.000 0.471 11 F N 0.772 120.756 119.950 0.058 0.000 2.620 11 F HA 0.850 5.377 4.527 0.000 0.000 0.320 11 F C 0.135 175.965 175.800 0.049 0.000 1.069 11 F CA -0.388 57.621 58.000 0.015 0.000 0.953 11 F CB 2.487 41.472 39.000 -0.026 0.000 1.322 11 F HN 0.926 nan 8.300 nan 0.000 0.479 12 S N -0.693 115.156 115.700 0.248 0.000 2.566 12 S HA 0.449 4.919 4.470 0.000 0.000 0.273 12 S C -1.359 173.325 174.600 0.140 0.000 1.157 12 S CA -1.174 57.117 58.200 0.151 0.000 0.938 12 S CB 1.278 64.537 63.200 0.099 0.000 1.087 12 S HN 0.617 nan 8.310 nan 0.000 0.474 13 E N 0.986 121.209 120.200 0.038 0.000 2.437 13 E HA 0.389 4.739 4.350 0.000 0.000 0.263 13 E C 1.292 177.903 176.600 0.018 0.000 1.030 13 E CA 0.787 57.152 56.400 -0.059 0.000 0.934 13 E CB 0.096 29.686 29.700 -0.184 0.000 0.943 13 E HN 1.271 nan 8.360 nan 0.000 0.444 14 G N 2.963 111.788 108.800 0.041 0.000 2.254 14 G HA2 -0.330 3.630 3.960 0.000 0.000 0.225 14 G HA3 -0.330 3.630 3.960 0.000 0.000 0.225 14 G C 0.213 175.161 174.900 0.080 0.000 1.003 14 G CA 0.084 45.212 45.100 0.047 0.000 0.622 14 G HN 0.676 nan 8.290 nan 0.000 0.507 15 N N 2.232 121.005 118.700 0.121 0.000 2.427 15 N HA 0.301 5.041 4.740 0.000 0.000 0.269 15 N C -0.498 175.073 175.510 0.102 0.000 1.235 15 N CA -0.742 52.381 53.050 0.121 0.000 0.934 15 N CB 1.040 39.621 38.487 0.156 0.000 1.121 15 N HN 0.161 nan 8.380 nan 0.000 0.480 16 P HA -0.074 nan 4.420 nan 0.000 0.231 16 P C 0.375 177.655 177.300 -0.034 0.000 1.158 16 P CA 0.570 63.680 63.100 0.018 0.000 0.763 16 P CB 0.174 31.877 31.700 0.006 0.000 0.805 17 A N -0.502 122.316 122.820 -0.004 0.000 2.251 17 A HA 0.236 4.556 4.320 0.000 0.000 0.209 17 A C 1.042 178.541 177.584 -0.143 0.000 1.187 17 A CA 0.197 52.180 52.037 -0.089 0.000 0.823 17 A CB -0.359 18.710 19.000 0.115 0.000 0.846 17 A HN 0.177 nan 8.150 nan 0.000 0.486 18 I N 0.289 120.799 120.570 -0.100 0.000 2.607 18 I HA 0.192 4.362 4.170 0.000 0.000 0.290 18 I C -1.275 174.689 176.117 -0.255 0.000 1.129 18 I CA -0.553 60.624 61.300 -0.205 0.000 1.042 18 I CB 2.244 40.069 38.000 -0.291 0.000 1.242 18 I HN 0.183 nan 8.210 nan 0.000 0.421 19 N N 5.625 124.144 118.700 -0.301 0.000 2.421 19 N HA 0.556 5.296 4.740 0.000 0.000 0.285 19 N C -1.431 173.857 175.510 -0.370 0.000 1.027 19 N CA -0.565 52.363 53.050 -0.203 0.000 0.918 19 N CB 1.553 39.970 38.487 -0.118 0.000 1.152 19 N HN 0.222 nan 8.380 nan 0.000 0.485 20 F N 1.058 120.976 119.950 -0.052 0.000 2.422 20 F HA 0.375 4.902 4.527 -0.000 0.000 0.333 20 F C 0.443 176.216 175.800 -0.045 0.000 1.095 20 F CA -0.545 57.422 58.000 -0.055 0.000 1.038 20 F CB 1.420 40.384 39.000 -0.060 0.000 1.156 20 F HN 0.189 nan 8.300 nan 0.000 0.483 21 Q N 1.367 121.228 119.800 0.100 0.000 2.285 21 Q HA 0.563 4.903 4.340 0.000 0.000 0.269 21 Q C 0.187 176.206 176.000 0.032 0.000 1.030 21 Q CA -0.465 55.365 55.803 0.045 0.000 0.788 21 Q CB 2.522 31.264 28.738 0.006 0.000 1.266 21 Q HN 0.965 nan 8.270 nan 0.000 0.438 22 G N 2.466 111.277 108.800 0.017 0.000 2.525 22 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 22 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 22 G C -0.583 174.319 174.900 0.004 0.000 1.238 22 G CA -0.256 44.842 45.100 -0.003 0.000 0.926 22 G HN 0.700 nan 8.290 nan 0.000 0.574 23 D N 1.148 121.541 120.400 -0.012 0.000 2.841 23 D HA 0.337 4.977 4.640 0.000 0.000 0.244 23 D C 0.965 177.265 176.300 -0.000 0.000 1.228 23 D CA 0.274 54.266 54.000 -0.013 0.000 0.872 23 D CB -0.131 40.655 40.800 -0.024 0.000 1.082 23 D HN 0.467 nan 8.370 nan 0.000 0.457 24 V N 0.117 120.051 119.914 0.034 0.000 2.785 24 V HA 0.504 4.624 4.120 0.000 0.000 0.300 24 V C 0.779 176.877 176.094 0.006 0.000 1.062 24 V CA -0.333 62.013 62.300 0.076 0.000 1.029 24 V CB 1.837 33.821 31.823 0.267 0.000 1.024 24 V HN 0.229 nan 8.190 nan 0.000 0.477 25 T N 2.489 117.042 114.554 -0.001 0.000 3.041 25 T HA 0.531 4.881 4.350 0.000 0.000 0.321 25 T C -1.350 173.327 174.700 -0.038 0.000 1.184 25 T CA -0.400 61.658 62.100 -0.070 0.000 1.050 25 T CB 1.602 70.439 68.868 -0.052 0.000 1.159 25 T HN 0.370 nan 8.240 nan 0.000 0.469 26 V N 5.995 125.862 119.914 -0.078 0.000 2.407 26 V HA 0.481 4.601 4.120 0.000 0.000 0.278 26 V C 0.488 176.584 176.094 0.004 0.000 1.037 26 V CA -0.740 61.558 62.300 -0.004 0.000 0.900 26 V CB 1.097 32.921 31.823 0.002 0.000 0.983 26 V HN 0.792 nan 8.190 nan 0.000 0.459 27 L N 3.489 124.733 121.223 0.035 0.000 2.456 27 L HA 0.290 4.630 4.340 0.000 0.000 0.257 27 L C 1.905 178.797 176.870 0.037 0.000 1.162 27 L CA -0.127 54.731 54.840 0.029 0.000 0.808 27 L CB 1.093 43.173 42.059 0.035 0.000 1.136 27 L HN 0.835 nan 8.230 nan 0.000 0.466 28 S N 0.142 115.857 115.700 0.025 0.000 2.383 28 S HA -0.247 4.223 4.470 0.000 0.000 0.229 28 S C 1.156 175.779 174.600 0.038 0.000 1.030 28 S CA 1.635 59.850 58.200 0.025 0.000 1.002 28 S CB -0.981 62.229 63.200 0.017 0.000 0.829 28 S HN 0.895 nan 8.310 nan 0.000 0.467 29 N N 0.638 119.364 118.700 0.044 0.000 2.501 29 N HA 0.282 5.022 4.740 0.000 0.000 0.195 29 N C 1.223 176.777 175.510 0.075 0.000 1.213 29 N CA 0.315 53.396 53.050 0.051 0.000 0.864 29 N CB -0.209 38.306 38.487 0.047 0.000 0.999 29 N HN 0.596 nan 8.380 nan 0.000 0.454 30 G N 0.074 108.930 108.800 0.094 0.000 2.176 30 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 30 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 30 G C -0.361 174.694 174.900 0.259 0.000 0.979 30 G CA 0.005 45.192 45.100 0.146 0.000 0.641 30 G HN 0.560 nan 8.290 nan 0.000 0.530 31 N N -0.273 118.545 118.700 0.198 0.000 2.483 31 N HA 0.594 5.334 4.740 0.000 0.000 0.269 31 N C -0.045 175.544 175.510 0.131 0.000 1.209 31 N CA -0.387 52.791 53.050 0.213 0.000 0.969 31 N CB 0.968 39.531 38.487 0.126 0.000 1.173 31 N HN 0.202 nan 8.380 nan 0.000 0.475 32 I N 1.254 121.837 120.570 0.021 0.000 2.354 32 I HA 0.112 4.282 4.170 0.000 0.000 0.292 32 I C -0.128 175.965 176.117 -0.040 0.000 0.989 32 I CA -0.387 60.870 61.300 -0.071 0.000 1.188 32 I CB 1.479 39.291 38.000 -0.313 0.000 1.342 32 I HN 0.424 nan 8.210 nan 0.000 0.457 33 Q N 6.384 126.183 119.800 -0.002 0.000 2.368 33 Q HA 0.338 4.678 4.340 0.000 0.000 0.256 33 Q C 0.146 176.153 176.000 0.012 0.000 0.980 33 Q CA -0.472 55.338 55.803 0.013 0.000 0.887 33 Q CB 1.410 30.156 28.738 0.014 0.000 1.221 33 Q HN 0.766 nan 8.270 nan 0.000 0.458 34 L N 2.309 123.540 121.223 0.013 0.000 2.156 34 L HA 0.009 4.349 4.340 0.000 0.000 0.208 34 L C 1.162 178.025 176.870 -0.013 0.000 1.095 34 L CA 0.955 55.786 54.840 -0.015 0.000 0.770 34 L CB -0.152 41.867 42.059 -0.067 0.000 0.914 34 L HN 0.655 nan 8.230 nan 0.000 0.439 35 T N -3.727 110.846 114.554 0.032 0.000 2.924 35 T HA 0.284 4.634 4.350 0.000 0.000 0.291 35 T C -0.328 174.380 174.700 0.013 0.000 1.045 35 T CA -0.814 61.296 62.100 0.017 0.000 1.015 35 T CB 2.223 71.116 68.868 0.042 0.000 1.103 35 T HN -0.101 nan 8.240 nan 0.000 0.496 36 N N 1.350 120.041 118.700 -0.014 0.000 2.426 36 N HA 0.163 4.903 4.740 0.000 0.000 0.257 36 N C 0.503 175.982 175.510 -0.051 0.000 1.002 36 N CA -0.641 52.392 53.050 -0.028 0.000 0.942 36 N CB 1.014 39.483 38.487 -0.030 0.000 1.112 36 N HN 0.479 nan 8.380 nan 0.000 0.499 37 L N 3.338 124.520 121.223 -0.068 0.000 2.450 37 L HA 0.015 4.355 4.340 0.000 0.000 0.224 37 L C 1.488 178.279 176.870 -0.133 0.000 1.149 37 L CA 0.943 55.706 54.840 -0.129 0.000 0.816 37 L CB -0.490 41.495 42.059 -0.124 0.000 0.932 37 L HN 0.577 nan 8.230 nan 0.000 0.449 38 N N -1.160 117.499 118.700 -0.069 0.000 2.205 38 N HA 0.074 4.814 4.740 0.000 0.000 0.201 38 N C 0.320 175.817 175.510 -0.021 0.000 1.128 38 N CA 0.167 53.196 53.050 -0.036 0.000 0.867 38 N CB 0.717 39.195 38.487 -0.014 0.000 0.996 38 N HN 0.325 nan 8.380 nan 0.000 0.503 39 K N 0.405 120.785 120.400 -0.034 0.000 2.095 39 K HA 0.451 4.771 4.320 0.000 0.000 0.252 39 K C -0.416 176.171 176.600 -0.021 0.000 0.977 39 K CA -0.588 55.686 56.287 -0.022 0.000 0.900 39 K CB 2.348 34.833 32.500 -0.025 0.000 1.060 39 K HN -0.289 nan 8.250 nan 0.000 0.449 40 V N 2.213 122.122 119.914 -0.008 0.000 2.472 40 V HA 0.113 4.233 4.120 0.000 0.000 0.290 40 V C 0.138 176.223 176.094 -0.014 0.000 1.037 40 V CA -0.517 61.782 62.300 -0.002 0.000 0.908 40 V CB 0.918 32.748 31.823 0.012 0.000 0.985 40 V HN 0.917 nan 8.190 nan 0.000 0.454 41 N N 1.885 120.573 118.700 -0.020 0.000 2.714 41 N HA -0.169 4.571 4.740 0.000 0.000 0.253 41 N C 0.198 175.685 175.510 -0.039 0.000 1.024 41 N CA 0.476 53.509 53.050 -0.029 0.000 0.726 41 N CB -0.277 38.198 38.487 -0.020 0.000 0.908 41 N HN 0.666 nan 8.380 nan 0.000 0.542 42 S N 0.132 115.806 115.700 -0.044 0.000 2.576 42 S HA 0.501 4.971 4.470 0.000 0.000 0.276 42 S C 0.040 174.596 174.600 -0.072 0.000 1.339 42 S CA -0.262 57.908 58.200 -0.050 0.000 1.039 42 S CB 1.058 64.231 63.200 -0.044 0.000 0.902 42 S HN 0.184 nan 8.310 nan 0.000 0.516 43 V N 2.807 122.676 119.914 -0.075 0.000 2.668 43 V HA 0.709 4.829 4.120 0.000 0.000 0.304 43 V C 0.294 176.336 176.094 -0.086 0.000 1.071 43 V CA -0.483 61.756 62.300 -0.102 0.000 0.894 43 V CB 1.827 33.588 31.823 -0.104 0.000 1.008 43 V HN 1.023 nan 8.190 nan 0.000 0.425 44 G N 4.125 112.862 108.800 -0.105 0.000 2.643 44 G HA2 0.779 4.739 3.960 0.000 0.000 0.305 44 G HA3 0.779 4.739 3.960 0.000 0.000 0.305 44 G C -1.105 173.753 174.900 -0.069 0.000 1.387 44 G CA -0.735 44.325 45.100 -0.066 0.000 0.982 44 G HN 0.550 nan 8.290 nan 0.000 0.501 45 R N 0.701 121.181 120.500 -0.033 0.000 2.673 45 R HA 0.685 5.025 4.340 0.000 0.000 0.281 45 R C -1.759 174.510 176.300 -0.051 0.000 0.991 45 R CA -0.944 55.148 56.100 -0.015 0.000 0.896 45 R CB 2.948 33.253 30.300 0.008 0.000 1.201 45 R HN 0.422 nan 8.270 nan 0.000 0.457 46 V N 5.050 124.909 119.914 -0.091 0.000 2.525 46 V HA 0.560 4.680 4.120 0.000 0.000 0.299 46 V C -1.292 174.692 176.094 -0.185 0.000 1.034 46 V CA -0.595 61.547 62.300 -0.264 0.000 0.863 46 V CB 1.627 33.221 31.823 -0.383 0.000 0.999 46 V HN 0.594 nan 8.190 nan 0.000 0.423 47 L N 5.685 126.789 121.223 -0.199 0.000 2.323 47 L HA 0.556 4.896 4.340 0.000 0.000 0.265 47 L C -1.087 175.788 176.870 0.008 0.000 1.012 47 L CA -1.075 53.701 54.840 -0.106 0.000 0.820 47 L CB 2.040 44.016 42.059 -0.138 0.000 1.334 47 L HN 0.716 nan 8.230 nan 0.000 0.427 48 Y N 0.953 121.267 120.300 0.023 0.000 2.436 48 Y HA 0.281 4.832 4.550 0.000 0.000 0.336 48 Y C 1.001 176.838 175.900 -0.104 0.000 1.049 48 Y CA -0.104 57.948 58.100 -0.079 0.000 1.294 48 Y CB 1.508 39.838 38.460 -0.217 0.000 1.179 48 Y HN 0.720 nan 8.280 nan 0.000 0.520 49 A N 6.862 129.342 122.820 -0.567 0.000 1.884 49 A HA -0.223 4.097 4.320 0.000 0.000 0.219 49 A C 1.396 178.712 177.584 -0.446 0.000 1.197 49 A CA 1.528 53.296 52.037 -0.448 0.000 0.637 49 A CB -0.586 18.189 19.000 -0.375 0.000 0.827 49 A HN 0.812 nan 8.150 nan 0.000 0.450 50 M N 1.961 121.117 119.600 -0.740 0.000 2.184 50 M HA 0.207 4.687 4.480 0.000 0.000 0.351 50 M C -2.339 173.932 176.300 -0.047 0.000 1.395 50 M CA -2.202 52.901 55.300 -0.329 0.000 1.117 50 M CB 0.879 33.331 32.600 -0.247 0.000 1.708 50 M HN 0.087 nan 8.290 nan 0.000 0.468 51 P HA 0.085 nan 4.420 nan 0.000 0.269 51 P C -1.229 176.146 177.300 0.124 0.000 1.215 51 P CA -0.249 62.874 63.100 0.038 0.000 0.780 51 P CB 0.705 32.392 31.700 -0.021 0.000 0.898 52 V N 3.664 123.686 119.914 0.180 0.000 2.448 52 V HA 0.320 4.440 4.120 0.000 0.000 0.295 52 V C 0.911 177.105 176.094 0.167 0.000 1.025 52 V CA -0.808 61.638 62.300 0.243 0.000 0.859 52 V CB 1.462 33.545 31.823 0.433 0.000 0.988 52 V HN 0.534 nan 8.190 nan 0.000 0.431 53 R N 5.046 125.616 120.500 0.117 0.000 2.309 53 R HA 0.239 4.579 4.340 0.000 0.000 0.331 53 R C 0.937 177.313 176.300 0.126 0.000 1.116 53 R CA -0.144 55.982 56.100 0.043 0.000 0.970 53 R CB 0.287 30.592 30.300 0.009 0.000 1.024 53 R HN 0.899 nan 8.270 nan 0.000 0.472 54 I N 2.548 123.204 120.570 0.143 0.000 3.251 54 I HA 0.224 4.394 4.170 0.000 0.000 0.277 54 I C 0.075 176.427 176.117 0.391 0.000 1.268 54 I CA -0.270 61.213 61.300 0.304 0.000 1.449 54 I CB -0.096 38.123 38.000 0.364 0.000 1.083 54 I HN 0.410 nan 8.210 nan 0.000 0.464 55 W N 0.469 121.840 121.300 0.117 0.000 3.146 55 W HA 0.620 5.280 4.660 -0.000 0.000 0.319 55 W C -1.735 174.829 176.519 0.075 0.000 1.258 55 W CA -1.196 56.209 57.345 0.099 0.000 1.189 55 W CB 0.725 30.241 29.460 0.093 0.000 1.412 55 W HN -0.209 nan 8.180 nan 0.000 0.567 56 S N 0.922 116.852 115.700 0.384 0.000 2.478 56 S HA 0.364 4.834 4.470 0.000 0.000 0.312 56 S C 0.878 175.709 174.600 0.384 0.000 1.094 56 S CA 0.169 58.495 58.200 0.210 0.000 1.081 56 S CB 1.529 64.811 63.200 0.137 0.000 1.007 56 S HN 0.573 nan 8.310 nan 0.000 0.475 57 S N 4.254 120.128 115.700 0.290 0.000 2.489 57 S HA 0.065 4.535 4.470 0.000 0.000 0.228 57 S C 1.818 176.535 174.600 0.195 0.000 0.995 57 S CA 0.493 58.915 58.200 0.370 0.000 0.934 57 S CB -0.377 63.002 63.200 0.298 0.000 0.771 57 S HN 0.856 nan 8.310 nan 0.000 0.522 58 A N 2.374 125.272 122.820 0.131 0.000 1.872 58 A HA 0.022 4.342 4.320 0.000 0.000 0.214 58 A C 2.492 180.131 177.584 0.091 0.000 1.187 58 A CA 1.797 53.887 52.037 0.089 0.000 0.614 58 A CB -1.290 17.746 19.000 0.060 0.000 0.826 58 A HN 0.702 nan 8.150 nan 0.000 0.442 59 T N -4.856 109.763 114.554 0.107 0.000 3.044 59 T HA 0.389 4.739 4.350 0.000 0.000 0.250 59 T C 1.458 176.223 174.700 0.108 0.000 1.081 59 T CA 1.148 63.305 62.100 0.095 0.000 1.040 59 T CB 0.099 69.021 68.868 0.090 0.000 0.962 59 T HN 1.696 nan 8.240 nan 0.000 0.506 60 G N 1.645 110.538 108.800 0.155 0.000 2.175 60 G HA2 -0.289 3.671 3.960 0.000 0.000 0.265 60 G HA3 -0.289 3.671 3.960 0.000 0.000 0.265 60 G C -0.079 174.898 174.900 0.128 0.000 0.979 60 G CA 0.226 45.408 45.100 0.137 0.000 0.663 60 G HN 0.696 nan 8.290 nan 0.000 0.533 61 N N -0.739 118.060 118.700 0.165 0.000 2.530 61 N HA 0.490 5.230 4.740 0.000 0.000 0.277 61 N C -0.249 175.402 175.510 0.235 0.000 1.168 61 N CA -0.396 52.747 53.050 0.155 0.000 0.979 61 N CB 1.645 40.210 38.487 0.130 0.000 1.141 61 N HN 0.044 nan 8.380 nan 0.000 0.459 62 V N 1.241 121.276 119.914 0.202 0.000 2.628 62 V HA 0.515 4.635 4.120 0.000 0.000 0.306 62 V C 0.170 176.426 176.094 0.270 0.000 1.045 62 V CA -0.817 61.650 62.300 0.278 0.000 0.905 62 V CB 1.505 33.470 31.823 0.236 0.000 0.997 62 V HN 0.770 nan 8.190 nan 0.000 0.436 63 A N 3.256 126.274 122.820 0.332 0.000 2.332 63 A HA 0.706 5.026 4.320 0.000 0.000 0.258 63 A C 0.308 178.104 177.584 0.352 0.000 1.087 63 A CA -0.144 52.075 52.037 0.303 0.000 0.802 63 A CB 0.491 19.689 19.000 0.330 0.000 1.042 63 A HN 0.753 nan 8.150 nan 0.000 0.489 64 S N -0.237 115.603 115.700 0.234 0.000 2.537 64 S HA 0.789 5.259 4.470 0.000 0.000 0.301 64 S C -0.917 173.785 174.600 0.170 0.000 1.092 64 S CA -0.282 58.009 58.200 0.152 0.000 1.048 64 S CB 0.902 64.107 63.200 0.009 0.000 1.053 64 S HN 0.855 nan 8.310 nan 0.000 0.501 65 F N 1.016 121.020 119.950 0.091 0.000 2.619 65 F HA 0.838 5.365 4.527 0.000 0.000 0.308 65 F C -1.733 173.977 175.800 -0.150 0.000 1.097 65 F CA -1.492 56.415 58.000 -0.155 0.000 0.953 65 F CB 0.806 39.666 39.000 -0.234 0.000 1.287 65 F HN 0.378 nan 8.300 nan 0.000 0.446 66 L N 2.562 123.768 121.223 -0.029 0.000 2.356 66 L HA 0.839 5.179 4.340 0.000 0.000 0.277 66 L C -0.893 175.921 176.870 -0.093 0.000 0.996 66 L CA 0.081 54.907 54.840 -0.023 0.000 0.822 66 L CB 1.843 43.842 42.059 -0.100 0.000 1.256 66 L HN 1.052 nan 8.230 nan 0.000 0.413 67 T N 2.788 117.409 114.554 0.112 0.000 2.933 67 T HA 0.821 5.171 4.350 0.000 0.000 0.305 67 T C -1.315 173.499 174.700 0.189 0.000 1.092 67 T CA -0.023 62.192 62.100 0.191 0.000 1.008 67 T CB 1.116 70.295 68.868 0.517 0.000 1.102 67 T HN 0.881 nan 8.240 nan 0.000 0.469 68 S N 3.071 118.917 115.700 0.243 0.000 2.549 68 S HA 0.948 5.418 4.470 0.000 0.000 0.280 68 S C -1.180 173.634 174.600 0.357 0.000 1.109 68 S CA -0.852 57.399 58.200 0.084 0.000 0.905 68 S CB 1.469 64.679 63.200 0.017 0.000 1.081 68 S HN 0.987 nan 8.310 nan 0.000 0.477 69 F N -1.369 118.716 119.950 0.227 0.000 2.678 69 F HA 0.838 5.365 4.527 0.000 0.000 0.308 69 F C -0.845 175.014 175.800 0.098 0.000 1.118 69 F CA -0.925 57.220 58.000 0.242 0.000 0.959 69 F CB 1.013 40.170 39.000 0.261 0.000 1.305 69 F HN 0.768 nan 8.300 nan 0.000 0.443 70 S N 1.707 117.590 115.700 0.304 0.000 2.513 70 S HA 0.927 5.397 4.470 0.000 0.000 0.299 70 S C -1.117 173.585 174.600 0.170 0.000 1.087 70 S CA -0.562 57.695 58.200 0.095 0.000 1.012 70 S CB 1.944 65.157 63.200 0.021 0.000 1.044 70 S HN 1.216 nan 8.310 nan 0.000 0.485 71 F N -0.890 119.070 119.950 0.016 0.000 2.726 71 F HA 0.898 5.425 4.527 0.000 0.000 0.324 71 F C -0.750 175.051 175.800 0.002 0.000 1.140 71 F CA -1.039 56.942 58.000 -0.032 0.000 0.964 71 F CB 1.246 40.186 39.000 -0.101 0.000 1.399 71 F HN 0.772 nan 8.300 nan 0.000 0.491 72 E N 1.141 121.528 120.200 0.312 0.000 2.352 72 E HA 0.534 4.884 4.350 0.000 0.000 0.280 72 E C -2.045 174.694 176.600 0.233 0.000 0.930 72 E CA -0.911 55.599 56.400 0.183 0.000 0.765 72 E CB 2.349 32.093 29.700 0.073 0.000 1.219 72 E HN 0.819 nan 8.360 nan 0.000 0.434 73 M N 3.226 122.939 119.600 0.187 0.000 2.326 73 M HA 0.438 4.918 4.480 0.000 0.000 0.306 73 M C -0.948 175.363 176.300 0.018 0.000 1.054 73 M CA -0.661 54.691 55.300 0.086 0.000 0.922 73 M CB 2.306 34.999 32.600 0.154 0.000 1.632 73 M HN 0.267 nan 8.290 nan 0.000 0.436 74 K N 1.786 122.158 120.400 -0.047 0.000 2.468 74 K HA 0.366 4.686 4.320 0.000 0.000 0.252 74 K C -1.509 175.058 176.600 -0.055 0.000 0.932 74 K CA -0.739 55.527 56.287 -0.035 0.000 0.794 74 K CB 1.792 34.280 32.500 -0.021 0.000 1.241 74 K HN 0.536 nan 8.250 nan 0.000 0.428 75 D N 3.074 123.459 120.400 -0.026 0.000 2.357 75 D HA 0.241 4.881 4.640 0.000 0.000 0.242 75 D C 0.282 176.579 176.300 -0.005 0.000 1.153 75 D CA 0.110 54.103 54.000 -0.011 0.000 0.918 75 D CB 0.623 41.431 40.800 0.013 0.000 1.181 75 D HN 0.502 nan 8.370 nan 0.000 0.435 76 I N -3.643 116.937 120.570 0.017 0.000 2.865 76 I HA 0.449 4.619 4.170 0.000 0.000 0.302 76 I C -0.412 175.771 176.117 0.110 0.000 1.140 76 I CA -1.259 60.064 61.300 0.037 0.000 1.021 76 I CB 2.033 40.028 38.000 -0.009 0.000 1.233 76 I HN -0.087 nan 8.210 nan 0.000 0.427 77 K N 2.815 123.283 120.400 0.113 0.000 2.469 77 K HA 0.089 4.409 4.320 0.000 0.000 0.274 77 K C -0.260 176.453 176.600 0.188 0.000 0.983 77 K CA 0.196 56.552 56.287 0.116 0.000 0.974 77 K CB 0.559 33.101 32.500 0.071 0.000 0.913 77 K HN 0.676 nan 8.250 nan 0.000 0.493 78 D N 1.329 121.771 120.400 0.070 0.000 2.500 78 D HA -0.005 4.635 4.640 0.000 0.000 0.217 78 D C -0.020 176.307 176.300 0.046 0.000 1.159 78 D CA -0.117 53.897 54.000 0.023 0.000 0.828 78 D CB 0.128 40.904 40.800 -0.040 0.000 1.039 78 D HN 0.378 nan 8.370 nan 0.000 0.512 79 Y N 2.250 122.553 120.300 0.005 0.000 2.741 79 Y HA -0.069 4.481 4.550 -0.000 0.000 0.351 79 Y C 0.979 176.886 175.900 0.013 0.000 1.274 79 Y CA 0.413 58.516 58.100 0.005 0.000 1.482 79 Y CB 0.369 38.828 38.460 -0.002 0.000 1.357 79 Y HN -0.180 nan 8.280 nan 0.000 0.657 80 D N 2.818 123.350 120.400 0.220 0.000 2.225 80 D HA 0.225 4.865 4.640 0.000 0.000 0.248 80 D C -2.577 173.795 176.300 0.119 0.000 1.096 80 D CA -1.895 52.194 54.000 0.147 0.000 0.863 80 D CB 0.988 41.876 40.800 0.147 0.000 1.156 80 D HN 0.126 nan 8.370 nan 0.000 0.450 81 P HA 0.265 nan 4.420 nan 0.000 0.259 81 P C -1.167 176.205 177.300 0.120 0.000 1.211 81 P CA 0.214 63.359 63.100 0.075 0.000 0.810 81 P CB 0.448 32.189 31.700 0.068 0.000 0.815 82 A N 3.423 126.299 122.820 0.094 0.000 2.594 82 A HA 0.489 4.809 4.320 0.000 0.000 0.296 82 A C -0.386 177.309 177.584 0.184 0.000 1.061 82 A CA -0.557 51.556 52.037 0.127 0.000 0.689 82 A CB 1.038 20.013 19.000 -0.042 0.000 1.280 82 A HN 0.322 nan 8.150 nan 0.000 0.406 83 D N 0.108 120.627 120.400 0.198 0.000 2.455 83 D HA 0.458 5.098 4.640 0.000 0.000 0.228 83 D C 0.911 177.359 176.300 0.248 0.000 1.070 83 D CA 1.379 55.503 54.000 0.206 0.000 0.881 83 D CB 0.858 41.751 40.800 0.155 0.000 1.087 83 D HN 1.384 nan 8.370 nan 0.000 0.498 84 G N -0.392 108.564 108.800 0.260 0.000 2.362 84 G HA2 0.266 4.226 3.960 0.000 0.000 0.288 84 G HA3 0.266 4.226 3.960 0.000 0.000 0.288 84 G C -1.721 173.204 174.900 0.043 0.000 1.305 84 G CA -0.979 44.266 45.100 0.241 0.000 0.910 84 G HN 0.010 nan 8.290 nan 0.000 0.518 85 I N 0.216 120.820 120.570 0.058 0.000 2.797 85 I HA 0.766 4.936 4.170 0.000 0.000 0.307 85 I C -0.331 175.831 176.117 0.076 0.000 1.033 85 I CA -1.102 60.166 61.300 -0.053 0.000 1.071 85 I CB 2.242 40.088 38.000 -0.256 0.000 1.255 85 I HN 0.611 nan 8.210 nan 0.000 0.445 86 I N 3.723 124.326 120.570 0.055 0.000 2.607 86 I HA 0.372 4.542 4.170 0.000 0.000 0.290 86 I C -1.686 174.543 176.117 0.187 0.000 1.129 86 I CA -0.595 60.770 61.300 0.108 0.000 1.042 86 I CB 1.998 39.943 38.000 -0.092 0.000 1.242 86 I HN 0.461 nan 8.210 nan 0.000 0.421 87 F N 9.667 129.661 119.950 0.074 0.000 2.404 87 F HA 0.688 5.215 4.527 0.000 0.000 0.345 87 F C -1.234 174.583 175.800 0.028 0.000 1.110 87 F CA -0.725 57.139 58.000 -0.225 0.000 1.130 87 F CB 0.826 39.745 39.000 -0.136 0.000 1.129 87 F HN 0.329 nan 8.300 nan 0.000 0.500 88 F N 5.083 124.453 119.950 -0.966 0.000 2.645 88 F HA 0.785 5.312 4.527 -0.000 0.000 0.310 88 F C -1.974 173.389 175.800 -0.729 0.000 1.102 88 F CA -1.540 56.064 58.000 -0.660 0.000 0.952 88 F CB 1.209 39.986 39.000 -0.371 0.000 1.326 88 F HN 0.234 nan 8.300 nan 0.000 0.456 89 I N 2.285 122.562 120.570 -0.488 0.000 2.433 89 I HA 0.846 5.016 4.170 0.000 0.000 0.292 89 I C -0.349 175.595 176.117 -0.288 0.000 1.001 89 I CA -0.904 59.977 61.300 -0.698 0.000 1.119 89 I CB 1.689 39.295 38.000 -0.656 0.000 1.289 89 I HN 1.002 nan 8.210 nan 0.000 0.438 90 A N 6.602 129.217 122.820 -0.342 0.000 2.593 90 A HA 0.888 5.208 4.320 0.000 0.000 0.290 90 A C -2.963 174.481 177.584 -0.233 0.000 1.126 90 A CA -1.646 50.307 52.037 -0.140 0.000 0.695 90 A CB 1.569 20.630 19.000 0.102 0.000 1.290 90 A HN 0.379 nan 8.150 nan 0.000 0.414 91 P HA 0.143 nan 4.420 nan 0.000 0.270 91 P C 0.419 177.621 177.300 -0.163 0.000 1.223 91 P CA 0.014 62.968 63.100 -0.243 0.000 0.785 91 P CB 0.408 31.914 31.700 -0.324 0.000 0.923 92 E N 0.965 121.085 120.200 -0.133 0.000 2.333 92 E HA -0.211 4.139 4.350 0.000 0.000 0.198 92 E C 0.235 176.789 176.600 -0.078 0.000 1.007 92 E CA 1.178 57.516 56.400 -0.103 0.000 0.845 92 E CB -0.656 28.991 29.700 -0.088 0.000 0.766 92 E HN 0.466 nan 8.360 nan 0.000 0.507 93 D N 1.018 121.375 120.400 -0.071 0.000 2.370 93 D HA -0.035 4.605 4.640 0.000 0.000 0.230 93 D C 0.070 176.347 176.300 -0.037 0.000 1.143 93 D CA -0.179 53.792 54.000 -0.047 0.000 0.834 93 D CB 0.198 40.977 40.800 -0.035 0.000 0.944 93 D HN -0.051 nan 8.370 nan 0.000 0.504 94 T N 0.133 114.662 114.554 -0.040 0.000 2.853 94 T HA 0.130 4.480 4.350 0.000 0.000 0.298 94 T C -0.327 174.370 174.700 -0.005 0.000 0.978 94 T CA -0.026 62.068 62.100 -0.010 0.000 1.152 94 T CB 0.502 69.390 68.868 0.034 0.000 0.914 94 T HN 0.071 nan 8.240 nan 0.000 0.539 95 Q N 3.140 122.931 119.800 -0.015 0.000 2.587 95 Q HA 0.484 4.824 4.340 0.000 0.000 0.293 95 Q C -0.236 175.733 176.000 -0.051 0.000 1.083 95 Q CA -0.854 54.934 55.803 -0.025 0.000 0.792 95 Q CB 1.825 30.550 28.738 -0.022 0.000 1.484 95 Q HN 0.738 nan 8.270 nan 0.000 0.446 96 I N 3.028 123.564 120.570 -0.058 0.000 2.517 96 I HA 0.103 4.273 4.170 0.000 0.000 0.285 96 I C -1.860 174.215 176.117 -0.070 0.000 1.106 96 I CA -1.465 59.783 61.300 -0.087 0.000 1.402 96 I CB 0.363 38.317 38.000 -0.077 0.000 1.399 96 I HN 0.195 nan 8.210 nan 0.000 0.535 97 P HA -0.068 nan 4.420 nan 0.000 0.261 97 P C -0.310 176.967 177.300 -0.039 0.000 1.165 97 P CA 0.036 63.104 63.100 -0.054 0.000 0.759 97 P CB 0.416 32.078 31.700 -0.064 0.000 0.772 98 A N 3.833 126.639 122.820 -0.024 0.000 2.531 98 A HA 0.410 4.730 4.320 0.000 0.000 0.236 98 A C 1.607 179.182 177.584 -0.015 0.000 1.062 98 A CA 0.465 52.492 52.037 -0.018 0.000 0.760 98 A CB -0.995 17.999 19.000 -0.010 0.000 0.995 98 A HN 0.926 nan 8.150 nan 0.000 0.501 99 G N 1.208 109.999 108.800 -0.014 0.000 2.203 99 G HA2 -0.209 3.751 3.960 0.000 0.000 0.263 99 G HA3 -0.209 3.751 3.960 0.000 0.000 0.263 99 G C 0.613 175.505 174.900 -0.013 0.000 1.012 99 G CA 0.924 46.017 45.100 -0.010 0.000 0.749 99 G HN 1.910 nan 8.290 nan 0.000 0.512 100 S N -0.488 115.197 115.700 -0.025 0.000 2.573 100 S HA 0.230 4.700 4.470 0.000 0.000 0.297 100 S C 1.785 176.371 174.600 -0.023 0.000 1.280 100 S CA 0.414 58.593 58.200 -0.034 0.000 1.061 100 S CB 0.009 63.174 63.200 -0.058 0.000 0.812 100 S HN 1.140 nan 8.310 nan 0.000 0.500 101 I N 2.468 123.031 120.570 -0.012 0.000 3.956 101 I HA 0.426 4.596 4.170 0.000 0.000 0.333 101 I C 1.219 177.330 176.117 -0.011 0.000 1.302 101 I CA -0.045 61.254 61.300 -0.002 0.000 1.122 101 I CB -1.008 37.005 38.000 0.022 0.000 1.013 101 I HN 0.860 nan 8.210 nan 0.000 0.405 102 G N 2.177 110.958 108.800 -0.032 0.000 2.583 102 G HA2 -0.162 3.798 3.960 0.000 0.000 0.292 102 G HA3 -0.162 3.798 3.960 0.000 0.000 0.292 102 G C 0.773 175.658 174.900 -0.025 0.000 1.203 102 G CA 0.576 45.645 45.100 -0.052 0.000 0.987 102 G HN 1.460 nan 8.290 nan 0.000 0.554 103 G N -1.165 107.618 108.800 -0.028 0.000 2.614 103 G HA2 0.148 4.108 3.960 0.000 0.000 0.303 103 G HA3 0.148 4.108 3.960 0.000 0.000 0.303 103 G C 1.920 176.848 174.900 0.048 0.000 1.270 103 G CA 2.184 47.283 45.100 -0.003 0.000 0.988 103 G HN 2.466 nan 8.290 nan 0.000 0.551 104 G N -0.487 108.416 108.800 0.172 0.000 2.586 104 G HA2 0.144 4.104 3.960 0.000 0.000 0.215 104 G HA3 0.144 4.104 3.960 0.000 0.000 0.215 104 G C 1.825 176.769 174.900 0.072 0.000 1.128 104 G CA 2.286 47.545 45.100 0.264 0.000 0.774 104 G HN 1.929 nan 8.290 nan 0.000 0.543 105 T N -1.349 113.203 114.554 -0.003 0.000 3.085 105 T HA 0.112 4.462 4.350 0.000 0.000 0.263 105 T C 1.635 176.200 174.700 -0.225 0.000 1.127 105 T CA 0.511 62.507 62.100 -0.173 0.000 1.103 105 T CB -0.261 68.541 68.868 -0.111 0.000 0.921 105 T HN 0.446 nan 8.240 nan 0.000 0.510 106 L N 0.171 121.293 121.223 -0.169 0.000 4.367 106 L HA -0.253 4.087 4.340 0.000 0.000 0.424 106 L C 1.445 178.124 176.870 -0.319 0.000 1.152 106 L CA 0.511 55.216 54.840 -0.226 0.000 0.974 106 L CB -2.340 39.577 42.059 -0.238 0.000 2.012 106 L HN 0.705 nan 8.230 nan 0.000 0.922 107 G N -0.806 107.824 108.800 -0.283 0.000 2.143 107 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 107 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 107 G C 0.437 175.075 174.900 -0.436 0.000 0.991 107 G CA 0.666 45.584 45.100 -0.302 0.000 0.689 107 G HN 1.096 nan 8.290 nan 0.000 0.522 108 V N -2.766 116.822 119.914 -0.543 0.000 3.382 108 V HA 0.715 4.835 4.120 0.000 0.000 0.296 108 V C 0.535 176.353 176.094 -0.460 0.000 1.529 108 V CA 0.976 62.832 62.300 -0.738 0.000 1.048 108 V CB 0.162 31.114 31.823 -1.452 0.000 0.878 108 V HN 1.574 nan 8.190 nan 0.000 0.442 109 S N 0.363 115.901 115.700 -0.270 0.000 2.618 109 S HA 0.692 5.162 4.470 0.000 0.000 0.277 109 S C -0.753 173.806 174.600 -0.069 0.000 1.138 109 S CA -0.112 58.034 58.200 -0.090 0.000 0.844 109 S CB 2.353 65.517 63.200 -0.060 0.000 1.127 109 S HN 0.487 nan 8.310 nan 0.000 0.474 110 D N 0.642 121.032 120.400 -0.015 0.000 2.376 110 D HA 0.281 4.921 4.640 0.000 0.000 0.268 110 D C 1.207 177.531 176.300 0.040 0.000 1.252 110 D CA -0.163 53.841 54.000 0.007 0.000 1.041 110 D CB -0.839 39.974 40.800 0.022 0.000 1.109 110 D HN 0.437 nan 8.370 nan 0.000 0.552 111 T N -1.053 113.543 114.554 0.069 0.000 2.803 111 T HA -0.100 4.250 4.350 0.000 0.000 0.269 111 T C 1.391 176.224 174.700 0.222 0.000 1.052 111 T CA 0.968 63.145 62.100 0.129 0.000 1.136 111 T CB -0.121 68.798 68.868 0.084 0.000 0.864 111 T HN 0.290 nan 8.240 nan 0.000 0.467 112 K N 0.327 120.826 120.400 0.166 0.000 2.459 112 K HA 0.189 4.509 4.320 0.000 0.000 0.193 112 K C 1.650 178.399 176.600 0.249 0.000 1.030 112 K CA 0.595 57.007 56.287 0.208 0.000 1.026 112 K CB -0.038 32.526 32.500 0.108 0.000 0.809 112 K HN 0.496 nan 8.250 nan 0.000 0.504 113 G N 0.734 109.574 108.800 0.066 0.000 2.141 113 G HA2 -0.253 3.707 3.960 0.000 0.000 0.231 113 G HA3 -0.253 3.707 3.960 0.000 0.000 0.231 113 G C 0.208 175.066 174.900 -0.071 0.000 0.984 113 G CA 0.234 45.181 45.100 -0.254 0.000 0.660 113 G HN 0.526 nan 8.290 nan 0.000 0.525 114 A N -0.572 122.252 122.820 0.006 0.000 2.282 114 A HA 1.063 5.383 4.320 0.000 0.000 0.319 114 A C 0.774 178.410 177.584 0.086 0.000 1.121 114 A CA 0.495 52.548 52.037 0.026 0.000 0.836 114 A CB 1.634 20.641 19.000 0.010 0.000 1.146 114 A HN 2.111 nan 8.150 nan 0.000 0.494 115 G N -1.123 107.735 108.800 0.097 0.000 2.349 115 G HA2 0.426 4.386 3.960 0.000 0.000 0.294 115 G HA3 0.426 4.386 3.960 0.000 0.000 0.294 115 G C -1.389 173.601 174.900 0.150 0.000 1.380 115 G CA -0.616 44.605 45.100 0.202 0.000 0.811 115 G HN 1.003 nan 8.290 nan 0.000 0.519 116 H N 0.044 119.189 119.070 0.125 0.000 2.410 116 H HA 0.602 5.158 4.556 -0.000 0.000 0.232 116 H C -0.489 174.912 175.328 0.121 0.000 1.535 116 H CA -0.875 55.194 56.048 0.035 0.000 1.310 116 H CB -0.151 29.630 29.762 0.031 0.000 1.518 116 H HN 0.480 nan 8.280 nan 0.000 0.545 117 F N 0.703 120.731 119.950 0.129 0.000 2.715 117 F HA 0.691 5.218 4.527 -0.000 0.000 0.318 117 F C -2.151 173.673 175.800 0.040 0.000 1.141 117 F CA -1.138 56.894 58.000 0.053 0.000 0.950 117 F CB 1.037 40.039 39.000 0.002 0.000 1.374 117 F HN -0.101 nan 8.300 nan 0.000 0.477 118 V N 0.775 120.808 119.914 0.197 0.000 2.733 118 V HA 0.915 5.035 4.120 0.000 0.000 0.306 118 V C -0.249 175.994 176.094 0.249 0.000 1.084 118 V CA 0.060 62.416 62.300 0.093 0.000 0.905 118 V CB 1.270 33.109 31.823 0.027 0.000 1.010 118 V HN 1.401 nan 8.190 nan 0.000 0.424 119 G N 2.621 111.583 108.800 0.271 0.000 2.506 119 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 119 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 119 G C -2.030 173.016 174.900 0.243 0.000 1.425 119 G CA -0.477 44.775 45.100 0.253 0.000 0.788 119 G HN 0.570 nan 8.290 nan 0.000 0.490 120 V N 1.113 121.200 119.914 0.288 0.000 2.384 120 V HA 0.514 4.634 4.120 0.000 0.000 0.287 120 V C -0.025 176.059 176.094 -0.017 0.000 1.020 120 V CA -0.657 61.728 62.300 0.142 0.000 0.850 120 V CB 0.917 32.893 31.823 0.255 0.000 0.987 120 V HN 0.923 nan 8.190 nan 0.000 0.436 121 E N 3.753 123.829 120.200 -0.207 0.000 2.202 121 E HA 0.656 5.007 4.350 0.000 0.000 0.272 121 E C -1.483 174.741 176.600 -0.627 0.000 0.951 121 E CA -0.737 55.528 56.400 -0.226 0.000 0.813 121 E CB 1.673 31.337 29.700 -0.060 0.000 1.151 121 E HN 0.438 nan 8.360 nan 0.000 0.398 122 F N 1.245 121.144 119.950 -0.085 0.000 2.449 122 F HA 0.205 4.732 4.527 -0.000 0.000 0.329 122 F C -0.186 175.659 175.800 0.075 0.000 1.245 122 F CA -0.954 56.966 58.000 -0.134 0.000 1.193 122 F CB 0.756 39.602 39.000 -0.255 0.000 1.425 122 F HN 0.445 nan 8.300 nan 0.000 0.544 123 D N 1.376 121.774 120.400 -0.005 0.000 2.371 123 D HA 0.061 4.701 4.640 0.000 0.000 0.256 123 D C 1.079 177.391 176.300 0.020 0.000 1.193 123 D CA 0.422 54.365 54.000 -0.094 0.000 0.881 123 D CB 1.228 41.740 40.800 -0.481 0.000 1.143 123 D HN 0.481 nan 8.370 nan 0.000 0.473 124 T N 1.144 115.809 114.554 0.185 0.000 3.132 124 T HA 0.157 4.507 4.350 0.000 0.000 0.274 124 T C -0.141 174.712 174.700 0.255 0.000 1.011 124 T CA -0.514 61.712 62.100 0.210 0.000 0.899 124 T CB -0.349 68.655 68.868 0.227 0.000 1.089 124 T HN 0.315 nan 8.240 nan 0.000 0.543 125 Y N 0.998 121.378 120.300 0.132 0.000 2.396 125 Y HA 0.596 5.146 4.550 0.000 0.000 0.332 125 Y C -0.709 175.302 175.900 0.185 0.000 1.034 125 Y CA -1.225 56.959 58.100 0.139 0.000 1.057 125 Y CB 2.257 40.792 38.460 0.124 0.000 1.220 125 Y HN 0.054 nan 8.280 nan 0.000 0.440 126 S N 4.931 120.375 115.700 -0.426 0.000 2.405 126 S HA 0.302 4.772 4.470 0.000 0.000 0.291 126 S C -0.956 173.486 174.600 -0.263 0.000 1.137 126 S CA -0.371 57.705 58.200 -0.208 0.000 1.061 126 S CB -0.729 62.370 63.200 -0.168 0.000 1.001 126 S HN 0.680 nan 8.310 nan 0.000 0.507 127 N N 2.599 121.328 118.700 0.049 0.000 2.457 127 N HA 0.183 4.923 4.740 0.000 0.000 0.250 127 N C 1.076 176.588 175.510 0.004 0.000 0.982 127 N CA -0.322 52.786 53.050 0.096 0.000 0.941 127 N CB 1.592 40.242 38.487 0.271 0.000 1.120 127 N HN 0.582 nan 8.380 nan 0.000 0.505 128 S N 1.935 117.603 115.700 -0.053 0.000 2.382 128 S HA -0.230 4.240 4.470 0.000 0.000 0.228 128 S C 1.537 176.077 174.600 -0.100 0.000 1.027 128 S CA 0.927 59.091 58.200 -0.061 0.000 0.991 128 S CB -0.245 62.922 63.200 -0.055 0.000 0.823 128 S HN 0.683 nan 8.310 nan 0.000 0.469 129 E N 0.979 121.045 120.200 -0.223 0.000 2.396 129 E HA -0.194 4.156 4.350 0.000 0.000 0.200 129 E C 0.646 177.043 176.600 -0.338 0.000 1.023 129 E CA 1.022 57.219 56.400 -0.339 0.000 0.857 129 E CB -0.641 28.744 29.700 -0.524 0.000 0.775 129 E HN 0.903 nan 8.360 nan 0.000 0.525 130 Y N 0.459 120.784 120.300 0.043 0.000 2.612 130 Y HA 0.254 4.804 4.550 -0.000 0.000 0.250 130 Y C 0.118 176.033 175.900 0.024 0.000 1.175 130 Y CA -0.676 57.450 58.100 0.043 0.000 1.205 130 Y CB 0.404 38.906 38.460 0.069 0.000 1.201 130 Y HN -0.130 nan 8.280 nan 0.000 0.532 131 N N 1.436 120.195 118.700 0.099 0.000 2.754 131 N HA -0.185 4.555 4.740 0.000 0.000 0.248 131 N C -1.241 174.276 175.510 0.011 0.000 1.093 131 N CA 0.894 53.969 53.050 0.041 0.000 0.699 131 N CB -0.994 37.516 38.487 0.038 0.000 1.016 131 N HN 0.412 nan 8.380 nan 0.000 0.552 132 D N 0.883 121.296 120.400 0.022 0.000 2.372 132 D HA 0.247 4.887 4.640 0.000 0.000 0.243 132 D C -1.769 174.445 176.300 -0.143 0.000 1.121 132 D CA -0.792 53.167 54.000 -0.068 0.000 0.898 132 D CB 0.606 41.458 40.800 0.087 0.000 1.202 132 D HN 0.106 nan 8.370 nan 0.000 0.428 133 P HA 0.080 nan 4.420 nan 0.000 0.271 133 P C -1.830 175.439 177.300 -0.051 0.000 1.233 133 P CA -0.855 62.146 63.100 -0.166 0.000 0.789 133 P CB 0.195 31.770 31.700 -0.207 0.000 0.951 134 P HA -0.055 nan 4.420 nan 0.000 0.239 134 P C 0.081 177.400 177.300 0.031 0.000 1.184 134 P CA 1.115 64.213 63.100 -0.003 0.000 0.760 134 P CB 0.032 31.729 31.700 -0.007 0.000 0.884 135 T N -4.152 110.455 114.554 0.088 0.000 2.864 135 T HA 0.357 4.707 4.350 0.000 0.000 0.289 135 T C -0.534 174.320 174.700 0.256 0.000 1.082 135 T CA -0.850 61.322 62.100 0.121 0.000 1.009 135 T CB 0.941 69.864 68.868 0.091 0.000 1.234 135 T HN -0.319 nan 8.240 nan 0.000 0.526 136 D N 2.152 122.664 120.400 0.187 0.000 2.478 136 D HA 0.247 4.887 4.640 0.000 0.000 0.234 136 D C 0.377 176.912 176.300 0.392 0.000 1.154 136 D CA 0.914 55.045 54.000 0.219 0.000 0.874 136 D CB 0.114 40.938 40.800 0.041 0.000 1.198 136 D HN 0.792 nan 8.370 nan 0.000 0.455 137 H N -2.184 117.130 119.070 0.408 0.000 2.990 137 H HA 0.615 5.171 4.556 -0.000 0.000 0.336 137 H C -1.476 174.017 175.328 0.275 0.000 1.306 137 H CA -1.025 55.234 56.048 0.352 0.000 1.118 137 H CB 0.259 30.132 29.762 0.185 0.000 1.856 137 H HN 0.089 nan 8.280 nan 0.000 0.538 138 V N 0.346 120.368 119.914 0.180 0.000 2.555 138 V HA 0.699 4.819 4.120 0.000 0.000 0.302 138 V C 0.403 176.492 176.094 -0.009 0.000 1.038 138 V CA -0.049 62.144 62.300 -0.179 0.000 0.887 138 V CB 1.440 33.076 31.823 -0.312 0.000 0.991 138 V HN 1.090 nan 8.190 nan 0.000 0.434 139 G N 3.688 112.451 108.800 -0.062 0.000 2.660 139 G HA2 0.711 4.671 3.960 0.000 0.000 0.294 139 G HA3 0.711 4.671 3.960 0.000 0.000 0.294 139 G C -1.524 173.383 174.900 0.011 0.000 1.369 139 G CA -0.650 44.474 45.100 0.040 0.000 0.912 139 G HN 0.397 nan 8.290 nan 0.000 0.479 140 I N 1.533 122.130 120.570 0.045 0.000 2.336 140 I HA 0.362 4.532 4.170 0.000 0.000 0.292 140 I C -1.013 175.143 176.117 0.065 0.000 0.991 140 I CA -0.925 60.415 61.300 0.066 0.000 1.227 140 I CB 1.372 39.413 38.000 0.068 0.000 1.366 140 I HN 0.262 nan 8.210 nan 0.000 0.466 141 D N 5.933 126.386 120.400 0.089 0.000 2.391 141 D HA 0.400 5.040 4.640 0.000 0.000 0.245 141 D C -0.476 175.767 176.300 -0.095 0.000 1.069 141 D CA -0.212 53.819 54.000 0.052 0.000 0.831 141 D CB 2.843 43.784 40.800 0.234 0.000 1.204 141 D HN 0.066 nan 8.370 nan 0.000 0.503 142 V N 3.484 123.282 119.914 -0.193 0.000 2.304 142 V HA 0.248 4.368 4.120 0.000 0.000 0.278 142 V C 0.619 176.461 176.094 -0.421 0.000 1.018 142 V CA -0.694 61.444 62.300 -0.270 0.000 0.814 142 V CB 0.172 31.918 31.823 -0.129 0.000 1.021 142 V HN 0.709 nan 8.190 nan 0.000 0.440 143 N N 1.992 120.222 118.700 -0.783 0.000 2.753 143 N HA -0.192 4.548 4.740 0.000 0.000 0.251 143 N C 0.114 175.297 175.510 -0.545 0.000 1.097 143 N CA 1.026 53.646 53.050 -0.717 0.000 0.786 143 N CB -0.356 37.929 38.487 -0.335 0.000 1.137 143 N HN 0.710 nan 8.380 nan 0.000 0.566 144 S N -0.950 114.418 115.700 -0.554 0.000 2.556 144 S HA 0.343 4.813 4.470 0.000 0.000 0.280 144 S C 0.374 175.011 174.600 0.062 0.000 1.141 144 S CA -0.353 57.775 58.200 -0.120 0.000 0.883 144 S CB 1.486 64.631 63.200 -0.092 0.000 1.103 144 S HN 0.380 nan 8.310 nan 0.000 0.453 145 V N 0.352 120.307 119.914 0.068 0.000 3.630 145 V HA 0.344 4.464 4.120 0.000 0.000 0.273 145 V C 0.565 176.665 176.094 0.009 0.000 1.248 145 V CA 0.879 63.189 62.300 0.018 0.000 1.170 145 V CB -0.617 31.084 31.823 -0.204 0.000 0.899 145 V HN 0.751 nan 8.190 nan 0.000 0.457 146 D N 1.890 122.303 120.400 0.021 0.000 2.563 146 D HA 0.196 4.836 4.640 0.000 0.000 0.222 146 D C 0.295 176.620 176.300 0.042 0.000 1.145 146 D CA 0.124 54.166 54.000 0.070 0.000 1.001 146 D CB 0.135 40.983 40.800 0.080 0.000 1.049 146 D HN 0.434 nan 8.370 nan 0.000 0.515 147 S N 1.138 116.873 115.700 0.057 0.000 2.643 147 S HA -0.077 4.393 4.470 0.000 0.000 0.310 147 S C 1.786 176.399 174.600 0.022 0.000 1.253 147 S CA -0.474 57.754 58.200 0.047 0.000 1.047 147 S CB 1.311 64.551 63.200 0.067 0.000 0.767 147 S HN 0.341 nan 8.310 nan 0.000 0.498 148 V N 2.954 122.876 119.914 0.014 0.000 2.809 148 V HA 0.060 4.180 4.120 0.000 0.000 0.256 148 V C 0.933 177.036 176.094 0.014 0.000 1.080 148 V CA 1.471 63.774 62.300 0.006 0.000 1.102 148 V CB -0.588 31.236 31.823 0.001 0.000 0.705 148 V HN 0.806 nan 8.190 nan 0.000 0.475 149 K N -0.400 120.014 120.400 0.023 0.000 2.598 149 K HA 0.439 4.759 4.320 0.000 0.000 0.271 149 K C -1.066 175.556 176.600 0.037 0.000 0.947 149 K CA -0.158 56.144 56.287 0.026 0.000 0.854 149 K CB 2.147 34.664 32.500 0.029 0.000 1.401 149 K HN 0.163 nan 8.250 nan 0.000 0.415 150 T N -1.389 113.186 114.554 0.036 0.000 2.841 150 T HA 0.704 5.054 4.350 0.000 0.000 0.296 150 T C -1.428 173.317 174.700 0.075 0.000 1.166 150 T CA -0.801 61.337 62.100 0.063 0.000 1.007 150 T CB 1.732 70.616 68.868 0.027 0.000 1.253 150 T HN 0.376 nan 8.240 nan 0.000 0.511 151 V N 1.154 121.142 119.914 0.124 0.000 2.932 151 V HA 0.647 4.767 4.120 0.000 0.000 0.307 151 V C -2.969 173.254 176.094 0.215 0.000 1.147 151 V CA -2.418 59.962 62.300 0.133 0.000 0.951 151 V CB 2.357 34.246 31.823 0.110 0.000 1.031 151 V HN 0.881 nan 8.190 nan 0.000 0.426 152 P HA 0.225 nan 4.420 nan 0.000 0.267 152 P C -1.581 175.918 177.300 0.332 0.000 1.205 152 P CA 0.519 63.758 63.100 0.231 0.000 0.765 152 P CB 0.200 31.990 31.700 0.149 0.000 0.828 153 W N 4.028 125.408 121.300 0.134 0.000 3.047 153 W HA 0.563 5.223 4.660 0.000 0.000 0.341 153 W C -1.732 174.863 176.519 0.126 0.000 1.225 153 W CA -0.709 56.717 57.345 0.136 0.000 1.150 153 W CB 1.503 31.065 29.460 0.170 0.000 1.470 153 W HN 0.158 nan 8.180 nan 0.000 0.578 154 N N 2.005 120.191 118.700 -0.856 0.000 2.549 154 N HA 0.266 5.006 4.740 0.000 0.000 0.281 154 N C -1.775 173.021 175.510 -1.190 0.000 1.084 154 N CA -0.279 52.314 53.050 -0.762 0.000 0.862 154 N CB 1.915 40.205 38.487 -0.328 0.000 1.333 154 N HN 0.334 nan 8.380 nan 0.000 0.523 155 S N 2.816 117.842 115.700 -1.124 0.000 2.455 155 S HA 0.286 4.756 4.470 0.000 0.000 0.278 155 S C -0.462 173.944 174.600 -0.322 0.000 1.216 155 S CA -0.400 57.330 58.200 -0.784 0.000 1.055 155 S CB -0.162 62.804 63.200 -0.390 0.000 0.939 155 S HN 0.334 nan 8.310 nan 0.000 0.494 156 V N 5.871 125.661 119.914 -0.205 0.000 2.328 156 V HA 0.296 4.416 4.120 0.000 0.000 0.278 156 V C 0.636 176.704 176.094 -0.042 0.000 1.021 156 V CA -0.724 61.514 62.300 -0.104 0.000 0.838 156 V CB 1.146 32.919 31.823 -0.084 0.000 0.999 156 V HN 0.932 nan 8.190 nan 0.000 0.447 157 S N 4.435 120.117 115.700 -0.030 0.000 2.626 157 S HA 0.300 4.770 4.470 0.000 0.000 0.303 157 S C 1.468 176.066 174.600 -0.005 0.000 1.256 157 S CA 1.084 59.278 58.200 -0.009 0.000 1.069 157 S CB -0.192 63.002 63.200 -0.009 0.000 0.807 157 S HN 1.901 nan 8.310 nan 0.000 0.500 158 G N 2.908 111.711 108.800 0.005 0.000 2.179 158 G HA2 -0.157 3.803 3.960 0.000 0.000 0.260 158 G HA3 -0.157 3.803 3.960 0.000 0.000 0.260 158 G C 0.236 175.136 174.900 -0.000 0.000 0.977 158 G CA 0.154 45.256 45.100 0.004 0.000 0.641 158 G HN 1.504 nan 8.290 nan 0.000 0.533 159 A N 0.040 122.858 122.820 -0.004 0.000 2.363 159 A HA 0.697 5.017 4.320 0.000 0.000 0.270 159 A C 0.441 178.002 177.584 -0.038 0.000 1.121 159 A CA 0.080 52.106 52.037 -0.017 0.000 0.800 159 A CB 1.218 20.207 19.000 -0.018 0.000 1.052 159 A HN 1.093 nan 8.150 nan 0.000 0.493 160 V N 4.033 123.913 119.914 -0.055 0.000 2.389 160 V HA 0.204 4.324 4.120 0.000 0.000 0.264 160 V C 0.045 176.034 176.094 -0.174 0.000 1.049 160 V CA -0.230 62.010 62.300 -0.101 0.000 0.932 160 V CB 0.783 32.571 31.823 -0.059 0.000 1.011 160 V HN 0.569 nan 8.190 nan 0.000 0.475 161 V N 6.244 125.934 119.914 -0.373 0.000 2.407 161 V HA 0.371 4.491 4.120 0.000 0.000 0.278 161 V C 0.272 176.057 176.094 -0.515 0.000 1.037 161 V CA -0.836 61.169 62.300 -0.493 0.000 0.900 161 V CB 1.232 32.538 31.823 -0.861 0.000 0.983 161 V HN 0.771 nan 8.190 nan 0.000 0.459 162 K N 3.642 123.870 120.400 -0.287 0.000 2.185 162 K HA 0.743 5.063 4.320 0.000 0.000 0.269 162 K C -1.172 175.273 176.600 -0.259 0.000 0.987 162 K CA -0.595 55.553 56.287 -0.232 0.000 0.865 162 K CB 2.202 34.625 32.500 -0.129 0.000 1.090 162 K HN 0.455 nan 8.250 nan 0.000 0.450 163 V N 1.991 121.670 119.914 -0.393 0.000 2.604 163 V HA 0.387 4.507 4.120 0.000 0.000 0.305 163 V C -0.506 175.303 176.094 -0.475 0.000 1.043 163 V CA -0.748 61.275 62.300 -0.462 0.000 0.888 163 V CB 2.167 33.521 31.823 -0.782 0.000 0.995 163 V HN 0.786 nan 8.190 nan 0.000 0.429 164 T N 3.482 117.892 114.554 -0.241 0.000 2.840 164 T HA 0.636 4.986 4.350 0.000 0.000 0.287 164 T C -0.732 173.943 174.700 -0.042 0.000 0.991 164 T CA -0.418 61.599 62.100 -0.140 0.000 0.964 164 T CB 1.643 70.468 68.868 -0.073 0.000 0.954 164 T HN 0.361 nan 8.240 nan 0.000 0.438 165 V N 4.806 124.736 119.914 0.027 0.000 2.540 165 V HA 0.601 4.721 4.120 0.000 0.000 0.302 165 V C -0.514 175.678 176.094 0.164 0.000 1.035 165 V CA -0.803 61.592 62.300 0.158 0.000 0.873 165 V CB 1.757 33.780 31.823 0.334 0.000 0.992 165 V HN 0.807 nan 8.190 nan 0.000 0.428 166 I N 4.522 125.141 120.570 0.083 0.000 2.498 166 I HA 0.436 4.606 4.170 0.000 0.000 0.290 166 I C -1.533 174.510 176.117 -0.124 0.000 1.032 166 I CA -0.784 60.498 61.300 -0.031 0.000 1.073 166 I CB 2.118 40.087 38.000 -0.052 0.000 1.251 166 I HN 0.622 nan 8.210 nan 0.000 0.426 167 Y N 5.163 125.142 120.300 -0.536 0.000 2.328 167 Y HA 0.387 4.937 4.550 0.000 0.000 0.336 167 Y C -0.792 174.896 175.900 -0.352 0.000 0.960 167 Y CA -0.922 56.831 58.100 -0.579 0.000 1.134 167 Y CB 1.407 39.148 38.460 -1.197 0.000 1.166 167 Y HN 0.533 nan 8.280 nan 0.000 0.464 168 D N 3.318 123.237 120.400 -0.801 0.000 2.454 168 D HA 0.166 4.806 4.640 0.000 0.000 0.225 168 D C 0.795 176.649 176.300 -0.744 0.000 1.081 168 D CA 0.062 53.729 54.000 -0.556 0.000 0.864 168 D CB 1.130 41.726 40.800 -0.339 0.000 1.040 168 D HN 0.561 nan 8.370 nan 0.000 0.517 169 S N 1.937 117.352 115.700 -0.475 0.000 2.402 169 S HA -0.241 4.229 4.470 0.000 0.000 0.233 169 S C 1.772 176.273 174.600 -0.165 0.000 1.030 169 S CA 1.217 59.288 58.200 -0.216 0.000 1.003 169 S CB -0.323 62.915 63.200 0.063 0.000 0.813 169 S HN 0.362 nan 8.310 nan 0.000 0.477 170 S N 2.136 117.742 115.700 -0.157 0.000 2.351 170 S HA -0.108 4.362 4.470 0.000 0.000 0.220 170 S C 2.272 176.801 174.600 -0.117 0.000 1.035 170 S CA 1.904 60.040 58.200 -0.106 0.000 1.031 170 S CB -1.082 62.063 63.200 -0.092 0.000 0.928 170 S HN 0.950 nan 8.310 nan 0.000 0.433 171 T N -1.001 113.456 114.554 -0.161 0.000 3.129 171 T HA 0.250 4.600 4.350 0.000 0.000 0.251 171 T C 0.350 174.956 174.700 -0.156 0.000 1.117 171 T CA 0.087 62.106 62.100 -0.134 0.000 1.034 171 T CB -0.466 68.326 68.868 -0.125 0.000 0.968 171 T HN 0.366 nan 8.240 nan 0.000 0.526 172 K N 1.219 121.466 120.400 -0.255 0.000 3.035 172 K HA -0.130 4.190 4.320 0.000 0.000 0.262 172 K C -0.640 175.845 176.600 -0.192 0.000 1.024 172 K CA 0.615 56.762 56.287 -0.234 0.000 0.748 172 K CB -2.303 30.204 32.500 0.010 0.000 1.247 172 K HN 0.468 nan 8.250 nan 0.000 0.482 173 T N 0.997 115.331 114.554 -0.366 0.000 2.829 173 T HA 0.460 4.810 4.350 0.000 0.000 0.282 173 T C -0.449 174.188 174.700 -0.104 0.000 0.990 173 T CA -0.741 61.264 62.100 -0.159 0.000 1.028 173 T CB 1.411 70.200 68.868 -0.131 0.000 0.951 173 T HN 0.202 nan 8.240 nan 0.000 0.460 174 L N 3.475 124.767 121.223 0.115 0.000 2.295 174 L HA 0.559 4.899 4.340 0.000 0.000 0.281 174 L C -0.432 176.509 176.870 0.118 0.000 1.018 174 L CA -0.053 54.913 54.840 0.210 0.000 0.841 174 L CB 0.769 43.008 42.059 0.299 0.000 1.218 174 L HN 0.524 nan 8.230 nan 0.000 0.424 175 S N 3.599 119.345 115.700 0.076 0.000 2.525 175 S HA 0.819 5.289 4.470 0.000 0.000 0.290 175 S C -0.693 173.959 174.600 0.088 0.000 1.152 175 S CA -0.592 57.643 58.200 0.058 0.000 1.072 175 S CB 1.800 65.008 63.200 0.014 0.000 1.027 175 S HN 0.396 nan 8.310 nan 0.000 0.500 176 V N 1.895 121.856 119.914 0.079 0.000 2.577 176 V HA 0.783 4.903 4.120 0.000 0.000 0.303 176 V C -0.360 175.767 176.094 0.054 0.000 1.042 176 V CA -0.750 61.601 62.300 0.086 0.000 0.872 176 V CB 1.499 33.386 31.823 0.107 0.000 0.998 176 V HN 0.975 nan 8.190 nan 0.000 0.423 177 A N 4.390 127.231 122.820 0.035 0.000 2.319 177 A HA 0.860 5.180 4.320 0.000 0.000 0.310 177 A C -0.938 176.654 177.584 0.014 0.000 1.152 177 A CA -0.555 51.496 52.037 0.023 0.000 0.783 177 A CB 1.597 20.601 19.000 0.006 0.000 1.184 177 A HN 0.689 nan 8.150 nan 0.000 0.474 178 V N 2.951 122.890 119.914 0.042 0.000 2.378 178 V HA 0.372 4.492 4.120 0.000 0.000 0.288 178 V C 0.113 176.245 176.094 0.063 0.000 1.016 178 V CA -0.285 62.043 62.300 0.047 0.000 0.840 178 V CB 1.600 33.472 31.823 0.081 0.000 0.994 178 V HN 0.904 nan 8.190 nan 0.000 0.431 179 T N 5.437 119.999 114.554 0.014 0.000 2.728 179 T HA 0.324 4.674 4.350 0.000 0.000 0.296 179 T C 0.207 174.935 174.700 0.047 0.000 0.940 179 T CA -0.213 61.902 62.100 0.026 0.000 1.013 179 T CB 0.316 69.176 68.868 -0.013 0.000 0.912 179 T HN 0.690 nan 8.240 nan 0.000 0.484 180 N N 1.709 120.468 118.700 0.098 0.000 2.413 180 N HA 0.203 4.943 4.740 0.000 0.000 0.266 180 N C 1.118 176.652 175.510 0.041 0.000 1.238 180 N CA -0.670 52.446 53.050 0.111 0.000 0.972 180 N CB 0.561 39.137 38.487 0.148 0.000 1.210 180 N HN 0.525 nan 8.380 nan 0.000 0.547 181 D N -0.095 120.319 120.400 0.024 0.000 2.097 181 D HA -0.175 4.465 4.640 0.000 0.000 0.195 181 D C 1.006 177.309 176.300 0.006 0.000 0.989 181 D CA 1.324 55.325 54.000 0.002 0.000 0.827 181 D CB -0.222 40.574 40.800 -0.007 0.000 0.966 181 D HN 0.728 nan 8.370 nan 0.000 0.456 182 N N -1.515 117.191 118.700 0.011 0.000 2.609 182 N HA -0.034 4.706 4.740 0.000 0.000 0.190 182 N C 1.378 176.898 175.510 0.016 0.000 1.157 182 N CA 0.781 53.838 53.050 0.011 0.000 0.918 182 N CB 0.169 38.663 38.487 0.011 0.000 0.978 182 N HN 0.269 nan 8.380 nan 0.000 0.448 183 G N 0.095 108.908 108.800 0.021 0.000 2.241 183 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 183 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 183 G C -0.509 174.411 174.900 0.032 0.000 0.998 183 G CA 0.207 45.320 45.100 0.021 0.000 0.621 183 G HN 0.460 nan 8.290 nan 0.000 0.519 184 D N 1.245 121.671 120.400 0.044 0.000 2.424 184 D HA 0.502 5.142 4.640 0.000 0.000 0.244 184 D C 1.155 177.503 176.300 0.080 0.000 1.134 184 D CA 0.403 54.438 54.000 0.058 0.000 0.881 184 D CB 0.915 41.753 40.800 0.063 0.000 1.191 184 D HN 0.828 nan 8.370 nan 0.000 0.445 185 I N -1.746 118.869 120.570 0.076 0.000 2.607 185 I HA 0.606 4.776 4.170 0.000 0.000 0.305 185 I C -0.302 175.880 176.117 0.108 0.000 0.995 185 I CA -0.554 60.798 61.300 0.086 0.000 1.148 185 I CB 2.095 40.128 38.000 0.054 0.000 1.323 185 I HN -0.014 nan 8.210 nan 0.000 0.461 186 T N 2.742 117.372 114.554 0.127 0.000 2.876 186 T HA 0.672 5.022 4.350 0.000 0.000 0.289 186 T C -0.277 174.475 174.700 0.086 0.000 1.014 186 T CA -0.553 61.627 62.100 0.134 0.000 0.986 186 T CB 1.832 70.829 68.868 0.215 0.000 1.021 186 T HN 0.944 nan 8.240 nan 0.000 0.458 187 T N -0.078 114.520 114.554 0.073 0.000 2.883 187 T HA 0.851 5.201 4.350 0.000 0.000 0.296 187 T C -1.002 173.727 174.700 0.049 0.000 1.117 187 T CA -0.878 61.254 62.100 0.053 0.000 1.006 187 T CB 1.708 70.602 68.868 0.043 0.000 1.191 187 T HN 0.726 nan 8.240 nan 0.000 0.508 188 I N 0.376 120.972 120.570 0.043 0.000 2.753 188 I HA 0.677 4.847 4.170 0.000 0.000 0.291 188 I C -1.819 174.326 176.117 0.047 0.000 1.425 188 I CA -0.806 60.519 61.300 0.042 0.000 1.039 188 I CB 1.593 39.613 38.000 0.033 0.000 1.349 188 I HN 1.236 nan 8.210 nan 0.000 0.430 189 A N 5.230 128.076 122.820 0.043 0.000 2.498 189 A HA 0.899 5.219 4.320 0.000 0.000 0.298 189 A C -1.432 176.179 177.584 0.046 0.000 1.075 189 A CA -0.442 51.622 52.037 0.045 0.000 0.714 189 A CB 2.087 21.103 19.000 0.026 0.000 1.299 189 A HN 0.630 nan 8.150 nan 0.000 0.407 190 Q N 0.495 120.329 119.800 0.057 0.000 2.403 190 Q HA 0.474 4.814 4.340 0.000 0.000 0.267 190 Q C -2.090 173.950 176.000 0.068 0.000 0.991 190 Q CA -0.378 55.458 55.803 0.056 0.000 0.906 190 Q CB 1.950 30.726 28.738 0.063 0.000 1.422 190 Q HN 0.750 nan 8.270 nan 0.000 0.400 191 V N 4.101 124.043 119.914 0.047 0.000 2.455 191 V HA 0.511 4.631 4.120 0.000 0.000 0.273 191 V C -0.506 175.635 176.094 0.079 0.000 1.045 191 V CA -0.105 62.225 62.300 0.051 0.000 0.976 191 V CB 1.001 32.835 31.823 0.018 0.000 0.993 191 V HN 0.603 nan 8.190 nan 0.000 0.475 192 V N 4.000 124.001 119.914 0.145 0.000 2.525 192 V HA 0.357 4.477 4.120 0.000 0.000 0.299 192 V C -0.431 175.760 176.094 0.162 0.000 1.034 192 V CA -0.861 61.517 62.300 0.131 0.000 0.863 192 V CB 2.017 33.920 31.823 0.133 0.000 0.999 192 V HN 0.768 nan 8.190 nan 0.000 0.423 193 D N 3.843 124.289 120.400 0.076 0.000 2.422 193 D HA 0.306 4.946 4.640 0.000 0.000 0.227 193 D C 1.013 177.320 176.300 0.012 0.000 1.190 193 D CA 0.036 54.066 54.000 0.050 0.000 0.905 193 D CB 1.137 41.929 40.800 -0.014 0.000 1.034 193 D HN 0.490 nan 8.370 nan 0.000 0.507 194 L N 3.251 124.493 121.223 0.032 0.000 2.093 194 L HA -0.101 4.239 4.340 0.000 0.000 0.208 194 L C 2.356 179.196 176.870 -0.049 0.000 1.085 194 L CA 0.782 55.622 54.840 0.000 0.000 0.755 194 L CB -0.224 41.817 42.059 -0.031 0.000 0.904 194 L HN 0.353 nan 8.230 nan 0.000 0.435 195 K N 0.570 120.807 120.400 -0.272 0.000 2.360 195 K HA -0.137 4.183 4.320 0.000 0.000 0.201 195 K C 1.807 178.057 176.600 -0.583 0.000 1.046 195 K CA 1.146 56.889 56.287 -0.907 0.000 0.945 195 K CB 0.102 32.041 32.500 -0.935 0.000 0.750 195 K HN 0.303 nan 8.250 nan 0.000 0.464 196 A N 0.128 122.800 122.820 -0.247 0.000 2.085 196 A HA 0.101 4.421 4.320 0.000 0.000 0.208 196 A C 1.485 179.052 177.584 -0.029 0.000 1.191 196 A CA 0.173 52.129 52.037 -0.135 0.000 0.799 196 A CB 0.214 19.150 19.000 -0.107 0.000 0.877 196 A HN 0.044 nan 8.150 nan 0.000 0.473 197 K N -0.580 119.823 120.400 0.004 0.000 2.361 197 K HA 0.419 4.739 4.320 0.000 0.000 0.194 197 K C -0.131 176.575 176.600 0.177 0.000 1.032 197 K CA 0.396 56.713 56.287 0.051 0.000 1.048 197 K CB 0.186 32.693 32.500 0.013 0.000 0.842 197 K HN 0.429 nan 8.250 nan 0.000 0.526 198 L N 1.121 122.473 121.223 0.215 0.000 2.415 198 L HA 0.404 4.744 4.340 0.000 0.000 0.256 198 L C -2.518 174.612 176.870 0.434 0.000 1.010 198 L CA -2.183 52.815 54.840 0.264 0.000 0.826 198 L CB 2.757 44.905 42.059 0.148 0.000 1.405 198 L HN -0.183 nan 8.230 nan 0.000 0.410 199 P HA 0.170 nan 4.420 nan 0.000 0.277 199 P C -0.088 177.104 177.300 -0.180 0.000 1.271 199 P CA -0.331 62.865 63.100 0.159 0.000 0.795 199 P CB 0.933 32.636 31.700 0.005 0.000 1.101 200 E N -0.007 119.721 120.200 -0.786 0.000 2.070 200 E HA -0.184 4.166 4.350 0.000 0.000 0.197 200 E C 0.357 176.647 176.600 -0.517 0.000 1.004 200 E CA 1.427 57.098 56.400 -1.214 0.000 0.805 200 E CB -0.083 29.040 29.700 -0.960 0.000 0.744 200 E HN 0.383 nan 8.360 nan 0.000 0.451 201 R N 0.373 120.693 120.500 -0.300 0.000 2.393 201 R HA 0.331 4.671 4.340 0.000 0.000 0.310 201 R C -0.328 175.891 176.300 -0.135 0.000 0.968 201 R CA -0.451 55.554 56.100 -0.158 0.000 0.867 201 R CB 1.899 32.125 30.300 -0.123 0.000 1.124 201 R HN -0.048 nan 8.270 nan 0.000 0.450 202 V N -1.477 118.368 119.914 -0.116 0.000 3.119 202 V HA 0.668 4.788 4.120 0.000 0.000 0.311 202 V C -0.863 175.110 176.094 -0.201 0.000 1.259 202 V CA -1.098 61.078 62.300 -0.208 0.000 1.067 202 V CB 2.372 33.990 31.823 -0.343 0.000 1.123 202 V HN 0.590 nan 8.190 nan 0.000 0.463 203 K N 0.208 120.403 120.400 -0.342 0.000 2.426 203 K HA 0.687 5.007 4.320 0.000 0.000 0.251 203 K C -2.068 174.201 176.600 -0.552 0.000 0.941 203 K CA -0.304 55.832 56.287 -0.251 0.000 0.808 203 K CB 2.465 34.853 32.500 -0.187 0.000 1.265 203 K HN 0.588 nan 8.250 nan 0.000 0.432 204 F N 0.095 119.854 119.950 -0.318 0.000 2.480 204 F HA 0.688 5.215 4.527 0.000 0.000 0.329 204 F C 0.785 176.248 175.800 -0.562 0.000 1.091 204 F CA -0.330 57.363 58.000 -0.512 0.000 0.972 204 F CB 2.321 41.168 39.000 -0.256 0.000 1.150 204 F HN 0.660 nan 8.300 nan 0.000 0.467 205 G N 1.007 109.193 108.800 -1.024 0.000 2.548 205 G HA2 0.612 4.572 3.960 0.000 0.000 0.301 205 G HA3 0.612 4.572 3.960 0.000 0.000 0.301 205 G C -2.291 171.929 174.900 -1.133 0.000 1.349 205 G CA -0.747 43.768 45.100 -0.975 0.000 0.792 205 G HN 0.282 nan 8.290 nan 0.000 0.481 206 F N 0.095 119.853 119.950 -0.320 0.000 2.532 206 F HA 0.811 5.338 4.527 0.000 0.000 0.321 206 F C 0.538 176.354 175.800 0.027 0.000 1.089 206 F CA -0.745 57.166 58.000 -0.147 0.000 0.926 206 F CB 2.745 41.529 39.000 -0.360 0.000 1.168 206 F HN 0.473 nan 8.300 nan 0.000 0.459 207 S N 1.338 117.116 115.700 0.131 0.000 2.549 207 S HA 0.933 5.403 4.470 0.000 0.000 0.280 207 S C -1.263 173.233 174.600 -0.175 0.000 1.109 207 S CA -0.339 57.808 58.200 -0.088 0.000 0.905 207 S CB 1.431 64.407 63.200 -0.374 0.000 1.081 207 S HN 0.960 nan 8.310 nan 0.000 0.477 208 A N 1.978 124.652 122.820 -0.244 0.000 2.566 208 A HA 0.965 5.285 4.320 0.000 0.000 0.292 208 A C -0.663 176.699 177.584 -0.369 0.000 1.112 208 A CA -0.428 51.367 52.037 -0.403 0.000 0.707 208 A CB 1.543 20.173 19.000 -0.617 0.000 1.302 208 A HN 1.636 nan 8.150 nan 0.000 0.409 209 S N -0.884 114.573 115.700 -0.405 0.000 2.615 209 S HA 0.909 5.380 4.470 0.000 0.000 0.269 209 S C -0.239 174.286 174.600 -0.125 0.000 1.161 209 S CA -0.127 57.941 58.200 -0.221 0.000 0.817 209 S CB 1.116 64.220 63.200 -0.160 0.000 1.131 209 S HN 2.310 nan 8.310 nan 0.000 0.467 210 G N 0.048 108.811 108.800 -0.062 0.000 2.866 210 G HA2 0.795 4.755 3.960 0.000 0.000 0.289 210 G HA3 0.795 4.755 3.960 0.000 0.000 0.289 210 G C -0.525 174.344 174.900 -0.052 0.000 1.396 210 G CA -0.160 44.924 45.100 -0.026 0.000 0.848 210 G HN 1.555 nan 8.290 nan 0.000 0.515 211 S N -1.462 114.202 115.700 -0.060 0.000 3.137 211 S HA 0.521 4.991 4.470 0.000 0.000 0.292 211 S C 1.322 175.915 174.600 -0.012 0.000 1.041 211 S CA -0.180 57.989 58.200 -0.051 0.000 0.956 211 S CB 0.669 63.812 63.200 -0.095 0.000 1.360 211 S HN 0.683 nan 8.310 nan 0.000 0.690 212 L N 0.561 121.788 121.223 0.007 0.000 1.993 212 L HA 0.287 4.627 4.340 0.000 0.000 0.206 212 L C 2.115 179.068 176.870 0.137 0.000 1.074 212 L CA 1.807 56.680 54.840 0.055 0.000 0.746 212 L CB -0.906 41.175 42.059 0.037 0.000 0.896 212 L HN 0.879 nan 8.230 nan 0.000 0.435 213 G N -1.210 107.651 108.800 0.102 0.000 3.042 213 G HA2 0.172 4.132 3.960 0.000 0.000 0.212 213 G HA3 0.172 4.132 3.960 0.000 0.000 0.212 213 G C 0.525 175.548 174.900 0.205 0.000 1.166 213 G CA 0.356 45.557 45.100 0.167 0.000 0.767 213 G HN 0.468 nan 8.290 nan 0.000 0.546 214 G N 0.513 109.354 108.800 0.068 0.000 2.522 214 G HA2 0.628 4.588 3.960 0.000 0.000 0.318 214 G HA3 0.628 4.588 3.960 0.000 0.000 0.318 214 G C -0.524 174.363 174.900 -0.022 0.000 1.192 214 G CA -0.707 44.386 45.100 -0.012 0.000 0.988 214 G HN 0.241 nan 8.290 nan 0.000 0.480 215 R N 1.516 121.996 120.500 -0.034 0.000 2.626 215 R HA 0.542 4.882 4.340 0.000 0.000 0.274 215 R C -0.748 175.472 176.300 -0.134 0.000 1.031 215 R CA -0.852 55.162 56.100 -0.143 0.000 0.898 215 R CB 2.419 32.458 30.300 -0.436 0.000 1.222 215 R HN 0.767 nan 8.270 nan 0.000 0.455 216 Q N 1.684 121.401 119.800 -0.138 0.000 2.648 216 Q HA 0.497 4.837 4.340 0.000 0.000 0.300 216 Q C -1.157 174.637 176.000 -0.344 0.000 0.954 216 Q CA -1.012 54.654 55.803 -0.229 0.000 0.757 216 Q CB 1.424 30.016 28.738 -0.243 0.000 1.482 216 Q HN 0.465 nan 8.270 nan 0.000 0.437 217 I N 1.748 122.144 120.570 -0.290 0.000 2.352 217 I HA 0.249 4.419 4.170 0.000 0.000 0.290 217 I C -0.842 175.091 176.117 -0.306 0.000 1.036 217 I CA -0.451 60.724 61.300 -0.208 0.000 1.336 217 I CB 0.437 38.381 38.000 -0.092 0.000 1.407 217 I HN 0.507 nan 8.210 nan 0.000 0.497 218 H N 6.725 125.795 119.070 0.000 0.000 2.685 218 H HA 0.543 5.099 4.556 0.000 0.000 0.307 218 H C -0.871 174.451 175.328 -0.009 0.000 1.017 218 H CA -0.420 55.630 56.048 0.003 0.000 1.237 218 H CB 0.831 30.574 29.762 -0.033 0.000 1.409 218 H HN 0.388 nan 8.280 nan 0.000 0.488 219 L N 4.193 125.481 121.223 0.108 0.000 2.333 219 L HA 0.413 4.753 4.340 0.000 0.000 0.280 219 L C -0.540 176.361 176.870 0.052 0.000 1.004 219 L CA -0.853 54.025 54.840 0.063 0.000 0.820 219 L CB 1.623 43.721 42.059 0.064 0.000 1.247 219 L HN 0.515 nan 8.230 nan 0.000 0.416 220 I N 3.350 123.886 120.570 -0.056 0.000 2.321 220 I HA 0.295 4.465 4.170 0.000 0.000 0.291 220 I C 0.935 177.091 176.117 0.066 0.000 0.998 220 I CA -0.031 61.186 61.300 -0.138 0.000 1.227 220 I CB 1.509 39.219 38.000 -0.483 0.000 1.368 220 I HN 0.731 nan 8.210 nan 0.000 0.466 221 R N 3.319 123.920 120.500 0.169 0.000 2.123 221 R HA 0.135 4.475 4.340 0.000 0.000 0.209 221 R C 0.303 176.830 176.300 0.378 0.000 1.078 221 R CA 0.455 56.707 56.100 0.253 0.000 1.028 221 R CB 0.225 30.614 30.300 0.148 0.000 0.939 221 R HN 0.759 nan 8.270 nan 0.000 0.463 222 S N -1.344 114.583 115.700 0.379 0.000 2.570 222 S HA 0.523 4.993 4.470 0.000 0.000 0.270 222 S C -2.038 172.950 174.600 0.646 0.000 1.149 222 S CA -0.957 57.496 58.200 0.423 0.000 0.837 222 S CB 2.239 65.589 63.200 0.250 0.000 1.124 222 S HN 0.287 nan 8.310 nan 0.000 0.465 223 W N 2.245 123.835 121.300 0.483 0.000 3.423 223 W HA 0.613 5.273 4.660 -0.000 0.000 0.330 223 W C -1.389 175.440 176.519 0.517 0.000 1.102 223 W CA -0.439 57.268 57.345 0.603 0.000 1.261 223 W CB 1.368 31.318 29.460 0.817 0.000 1.283 223 W HN 1.136 nan 8.180 nan 0.000 0.447 224 S N 4.693 120.606 115.700 0.356 0.000 2.536 224 S HA 0.904 5.374 4.470 0.000 0.000 0.298 224 S C -1.323 173.101 174.600 -0.292 0.000 1.083 224 S CA -0.644 57.507 58.200 -0.082 0.000 0.995 224 S CB 2.716 65.895 63.200 -0.035 0.000 1.058 224 S HN 0.643 nan 8.310 nan 0.000 0.488 225 F N 0.390 119.725 119.950 -1.024 0.000 2.641 225 F HA 0.695 5.222 4.527 0.000 0.000 0.308 225 F C -1.479 173.786 175.800 -0.891 0.000 1.105 225 F CA -0.071 57.293 58.000 -1.061 0.000 0.964 225 F CB 2.022 39.909 39.000 -1.854 0.000 1.294 225 F HN 0.746 nan 8.300 nan 0.000 0.442 226 T N 2.836 116.625 114.554 -1.275 0.000 3.105 226 T HA 0.529 4.879 4.350 0.000 0.000 0.321 226 T C -1.469 172.698 174.700 -0.888 0.000 1.135 226 T CA -0.817 60.789 62.100 -0.822 0.000 1.053 226 T CB 1.481 70.097 68.868 -0.421 0.000 1.133 226 T HN 0.748 nan 8.240 nan 0.000 0.463 227 S N 1.542 116.937 115.700 -0.508 0.000 2.548 227 S HA 0.894 5.364 4.470 0.000 0.000 0.286 227 S C -0.963 173.616 174.600 -0.035 0.000 1.098 227 S CA -0.722 57.368 58.200 -0.184 0.000 0.930 227 S CB 2.126 65.348 63.200 0.037 0.000 1.070 227 S HN 0.566 nan 8.310 nan 0.000 0.480 228 T N 2.787 117.358 114.554 0.030 0.000 3.011 228 T HA 0.529 4.879 4.350 0.000 0.000 0.303 228 T C -1.459 173.289 174.700 0.081 0.000 0.997 228 T CA -0.440 61.682 62.100 0.037 0.000 1.007 228 T CB 1.205 70.074 68.868 0.002 0.000 1.017 228 T HN 0.702 nan 8.240 nan 0.000 0.443 229 L N 4.401 125.677 121.223 0.089 0.000 2.305 229 L HA 0.649 4.989 4.340 0.000 0.000 0.284 229 L C -0.789 176.127 176.870 0.077 0.000 1.013 229 L CA -0.681 54.223 54.840 0.107 0.000 0.819 229 L CB 0.736 42.873 42.059 0.129 0.000 1.227 229 L HN 0.655 nan 8.230 nan 0.000 0.417 230 I N 4.243 124.856 120.570 0.071 0.000 2.471 230 I HA 0.158 4.328 4.170 0.000 0.000 0.286 230 I C 0.529 176.682 176.117 0.060 0.000 1.079 230 I CA 0.107 61.439 61.300 0.053 0.000 1.398 230 I CB 1.015 39.041 38.000 0.043 0.000 1.403 230 I HN 0.745 nan 8.210 nan 0.000 0.530 231 T N 0.580 115.164 114.554 0.049 0.000 3.275 231 T HA 0.290 4.640 4.350 0.000 0.000 0.265 231 T C 0.075 174.799 174.700 0.040 0.000 0.978 231 T CA -0.537 61.592 62.100 0.049 0.000 0.923 231 T CB -0.060 68.834 68.868 0.044 0.000 1.126 231 T HN 0.747 nan 8.240 nan 0.000 0.538 232 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 62.118 62.100 0.030 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