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 1v6i_1_C 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 E N 1.033 121.259 120.200 0.042 0.000 2.055 2 E HA 0.545 4.897 4.350 0.004 0.000 0.274 2 E C -0.860 175.774 176.600 0.056 0.000 0.949 2 E CA -0.057 56.372 56.400 0.049 0.000 0.775 2 E CB 0.751 30.485 29.700 0.057 0.000 1.097 2 E HN 0.533 nan 8.360 nan 0.000 0.404 3 T N 3.181 117.761 114.554 0.044 0.000 2.829 3 T HA 0.406 4.758 4.350 0.004 0.000 0.280 3 T C -0.827 173.905 174.700 0.054 0.000 0.999 3 T CA -0.526 61.596 62.100 0.038 0.000 0.983 3 T CB 1.484 70.356 68.868 0.006 0.000 0.968 3 T HN 0.191 nan 8.240 nan 0.000 0.446 4 V N 3.446 123.405 119.914 0.075 0.000 2.540 4 V HA 0.820 4.942 4.120 0.004 0.000 0.302 4 V C -0.300 175.834 176.094 0.067 0.000 1.035 4 V CA -0.715 61.657 62.300 0.121 0.000 0.873 4 V CB 1.754 33.707 31.823 0.216 0.000 0.992 4 V HN 1.072 nan 8.190 nan 0.000 0.428 5 S N 4.495 120.212 115.700 0.028 0.000 2.537 5 S HA 0.944 5.417 4.470 0.004 0.000 0.270 5 S C -1.118 173.428 174.600 -0.090 0.000 1.142 5 S CA -0.719 57.402 58.200 -0.132 0.000 0.870 5 S CB 2.290 65.396 63.200 -0.157 0.000 1.112 5 S HN 1.148 nan 8.310 nan 0.000 0.466 6 F N -0.703 119.076 119.950 -0.285 0.000 2.713 6 F HA 0.874 5.402 4.527 0.002 0.000 0.311 6 F C -1.342 174.165 175.800 -0.490 0.000 1.141 6 F CA -0.951 56.779 58.000 -0.450 0.000 0.939 6 F CB 1.270 39.873 39.000 -0.660 0.000 1.325 6 F HN 0.765 nan 8.300 nan 0.000 0.453 7 N N 0.725 119.238 118.700 -0.312 0.000 2.542 7 N HA 0.519 5.261 4.740 0.004 0.000 0.288 7 N C -2.426 172.880 175.510 -0.340 0.000 1.115 7 N CA -0.376 52.523 53.050 -0.252 0.000 0.924 7 N CB 1.158 39.550 38.487 -0.158 0.000 1.526 7 N HN 0.608 nan 8.380 nan 0.000 0.515 8 F N 2.178 122.201 119.950 0.121 0.000 2.411 8 F HA 0.477 5.007 4.527 0.005 0.000 0.352 8 F C 1.312 177.013 175.800 -0.165 0.000 1.123 8 F CA -0.815 57.145 58.000 -0.067 0.000 1.044 8 F CB 1.627 40.525 39.000 -0.171 0.000 1.135 8 F HN 0.474 nan 8.300 nan 0.000 0.461 9 N N 0.856 119.548 118.700 -0.015 0.000 2.282 9 N HA 0.037 4.779 4.740 0.004 0.000 0.185 9 N C -0.400 175.042 175.510 -0.113 0.000 1.099 9 N CA 0.303 53.332 53.050 -0.034 0.000 0.878 9 N CB 0.617 39.100 38.487 -0.005 0.000 0.993 9 N HN 0.587 nan 8.380 nan 0.000 0.481 10 S N -0.766 114.791 115.700 -0.238 0.000 2.565 10 S HA 0.592 5.064 4.470 0.004 0.000 0.274 10 S C -1.278 173.113 174.600 -0.348 0.000 1.144 10 S CA -0.878 57.180 58.200 -0.237 0.000 0.849 10 S CB 0.829 64.009 63.200 -0.033 0.000 1.103 10 S HN -0.070 nan 8.310 nan 0.000 0.455 11 F N 1.293 121.328 119.950 0.142 0.000 2.557 11 F HA 0.890 5.419 4.527 0.003 0.000 0.336 11 F C 0.693 176.557 175.800 0.108 0.000 1.058 11 F CA -0.195 57.870 58.000 0.107 0.000 0.988 11 F CB 2.231 41.283 39.000 0.087 0.000 1.275 11 F HN 0.990 nan 8.300 nan 0.000 0.488 12 S N -0.875 115.029 115.700 0.340 0.000 2.563 12 S HA 0.399 4.871 4.470 0.004 0.000 0.279 12 S C -1.440 173.282 174.600 0.204 0.000 1.155 12 S CA -1.211 57.110 58.200 0.201 0.000 0.928 12 S CB 0.932 64.217 63.200 0.142 0.000 1.107 12 S HN 0.603 nan 8.310 nan 0.000 0.462 13 E N 1.003 121.224 120.200 0.035 0.000 2.422 13 E HA 0.447 4.800 4.350 0.004 0.000 0.260 13 E C 1.360 178.007 176.600 0.078 0.000 1.108 13 E CA 0.606 56.971 56.400 -0.059 0.000 0.943 13 E CB 0.057 29.598 29.700 -0.264 0.000 0.961 13 E HN 1.432 nan 8.360 nan 0.000 0.443 14 G N 2.085 110.959 108.800 0.123 0.000 2.217 14 G HA2 -0.362 3.600 3.960 0.004 0.000 0.246 14 G HA3 -0.362 3.600 3.960 0.004 0.000 0.246 14 G C 0.135 175.103 174.900 0.113 0.000 0.990 14 G CA 0.248 45.404 45.100 0.093 0.000 0.627 14 G HN 0.660 nan 8.290 nan 0.000 0.522 15 N N 1.700 120.498 118.700 0.163 0.000 2.411 15 N HA 0.404 5.146 4.740 0.004 0.000 0.259 15 N C -0.396 175.169 175.510 0.090 0.000 1.103 15 N CA -1.149 51.983 53.050 0.136 0.000 0.954 15 N CB 1.250 39.843 38.487 0.176 0.000 1.085 15 N HN 0.101 nan 8.380 nan 0.000 0.485 16 P HA -0.085 nan 4.420 nan 0.000 0.230 16 P C 0.524 177.778 177.300 -0.077 0.000 1.158 16 P CA 0.606 63.701 63.100 -0.009 0.000 0.769 16 P CB 0.202 31.896 31.700 -0.009 0.000 0.807 17 A N -0.498 122.293 122.820 -0.048 0.000 2.206 17 A HA 0.142 4.464 4.320 0.004 0.000 0.211 17 A C 1.251 178.683 177.584 -0.253 0.000 1.158 17 A CA 0.406 52.363 52.037 -0.132 0.000 0.761 17 A CB -0.488 18.590 19.000 0.130 0.000 0.801 17 A HN 0.195 nan 8.150 nan 0.000 0.473 18 I N -0.061 120.362 120.570 -0.244 0.000 2.545 18 I HA 0.212 4.385 4.170 0.004 0.000 0.292 18 I C -0.959 174.824 176.117 -0.557 0.000 1.040 18 I CA -0.595 60.446 61.300 -0.432 0.000 1.068 18 I CB 2.177 39.836 38.000 -0.569 0.000 1.251 18 I HN 0.150 nan 8.210 nan 0.000 0.424 19 N N 4.905 123.280 118.700 -0.543 0.000 2.443 19 N HA 0.567 5.309 4.740 0.004 0.000 0.295 19 N C -1.535 173.626 175.510 -0.580 0.000 1.076 19 N CA -0.509 52.294 53.050 -0.411 0.000 0.919 19 N CB 1.474 39.824 38.487 -0.228 0.000 1.176 19 N HN 0.240 nan 8.380 nan 0.000 0.487 20 F N 1.091 121.005 119.950 -0.059 0.000 2.482 20 F HA 0.387 4.917 4.527 0.005 0.000 0.331 20 F C 0.140 175.912 175.800 -0.047 0.000 1.115 20 F CA -0.627 57.339 58.000 -0.057 0.000 0.955 20 F CB 1.656 40.622 39.000 -0.056 0.000 1.136 20 F HN 0.179 nan 8.300 nan 0.000 0.452 21 Q N 1.621 121.493 119.800 0.119 0.000 2.347 21 Q HA 0.643 4.986 4.340 0.004 0.000 0.271 21 Q C 0.194 176.213 176.000 0.032 0.000 1.064 21 Q CA -0.760 55.074 55.803 0.051 0.000 0.800 21 Q CB 2.746 31.491 28.738 0.012 0.000 1.304 21 Q HN 0.949 nan 8.270 nan 0.000 0.438 22 G N 2.155 110.961 108.800 0.009 0.000 2.553 22 G HA2 -0.261 3.701 3.960 0.004 0.000 0.242 22 G HA3 -0.261 3.701 3.960 0.004 0.000 0.242 22 G C -0.326 174.567 174.900 -0.010 0.000 1.277 22 G CA -0.075 45.017 45.100 -0.013 0.000 0.910 22 G HN 0.745 nan 8.290 nan 0.000 0.576 23 D N 0.715 121.101 120.400 -0.024 0.000 2.348 23 D HA 0.197 4.839 4.640 0.004 0.000 0.248 23 D C 1.416 177.702 176.300 -0.023 0.000 1.142 23 D CA 0.542 54.526 54.000 -0.028 0.000 0.904 23 D CB -0.259 40.520 40.800 -0.034 0.000 0.901 23 D HN 0.471 nan 8.370 nan 0.000 0.523 24 V N 0.465 120.377 119.914 -0.004 0.000 2.872 24 V HA 0.174 4.296 4.120 0.004 0.000 0.307 24 V C 0.894 176.950 176.094 -0.064 0.000 1.072 24 V CA 0.258 62.563 62.300 0.008 0.000 1.148 24 V CB 1.257 33.155 31.823 0.124 0.000 0.954 24 V HN 0.109 nan 8.190 nan 0.000 0.490 25 T N 2.996 117.506 114.554 -0.073 0.000 2.923 25 T HA 0.552 4.904 4.350 0.004 0.000 0.311 25 T C -1.315 173.324 174.700 -0.101 0.000 1.183 25 T CA -0.426 61.599 62.100 -0.125 0.000 1.020 25 T CB 1.685 70.508 68.868 -0.074 0.000 1.165 25 T HN 0.394 nan 8.240 nan 0.000 0.482 26 V N 5.900 125.731 119.914 -0.138 0.000 2.347 26 V HA 0.463 4.585 4.120 0.004 0.000 0.280 26 V C 0.374 176.461 176.094 -0.011 0.000 1.021 26 V CA -0.777 61.495 62.300 -0.046 0.000 0.847 26 V CB 1.003 32.792 31.823 -0.055 0.000 0.990 26 V HN 0.780 nan 8.190 nan 0.000 0.444 27 L N 3.571 124.812 121.223 0.029 0.000 2.464 27 L HA 0.217 4.560 4.340 0.004 0.000 0.264 27 L C 1.850 178.743 176.870 0.038 0.000 1.199 27 L CA -0.034 54.823 54.840 0.029 0.000 0.818 27 L CB 0.878 42.960 42.059 0.040 0.000 1.102 27 L HN 0.820 nan 8.230 nan 0.000 0.473 28 S N -0.055 115.662 115.700 0.027 0.000 2.500 28 S HA -0.154 4.318 4.470 0.004 0.000 0.239 28 S C 1.106 175.730 174.600 0.040 0.000 0.989 28 S CA 1.042 59.260 58.200 0.029 0.000 0.951 28 S CB -0.623 62.588 63.200 0.020 0.000 0.759 28 S HN 0.865 nan 8.310 nan 0.000 0.523 29 N N 0.925 119.653 118.700 0.048 0.000 2.322 29 N HA 0.249 4.992 4.740 0.004 0.000 0.194 29 N C 1.203 176.756 175.510 0.072 0.000 1.126 29 N CA 0.512 53.593 53.050 0.053 0.000 0.845 29 N CB -0.406 38.111 38.487 0.049 0.000 0.976 29 N HN 0.544 nan 8.380 nan 0.000 0.475 30 G N -0.255 108.600 108.800 0.092 0.000 2.199 30 G HA2 -0.308 3.654 3.960 0.004 0.000 0.254 30 G HA3 -0.308 3.654 3.960 0.004 0.000 0.254 30 G C -0.310 174.726 174.900 0.227 0.000 0.982 30 G CA 0.028 45.208 45.100 0.133 0.000 0.632 30 G HN 0.559 nan 8.290 nan 0.000 0.529 31 N N -0.062 118.751 118.700 0.189 0.000 2.503 31 N HA 0.533 5.275 4.740 0.004 0.000 0.267 31 N C -0.041 175.592 175.510 0.204 0.000 1.214 31 N CA -0.324 52.864 53.050 0.229 0.000 0.959 31 N CB 0.931 39.503 38.487 0.142 0.000 1.142 31 N HN 0.212 nan 8.380 nan 0.000 0.455 32 I N 1.504 122.179 120.570 0.175 0.000 2.321 32 I HA 0.085 4.258 4.170 0.004 0.000 0.291 32 I C 0.037 176.169 176.117 0.025 0.000 0.998 32 I CA -0.311 61.014 61.300 0.042 0.000 1.227 32 I CB 1.339 39.245 38.000 -0.156 0.000 1.368 32 I HN 0.430 nan 8.210 nan 0.000 0.466 33 Q N 6.512 126.327 119.800 0.024 0.000 2.372 33 Q HA 0.345 4.687 4.340 0.004 0.000 0.259 33 Q C 0.086 176.099 176.000 0.022 0.000 0.993 33 Q CA -0.500 55.322 55.803 0.031 0.000 0.854 33 Q CB 1.348 30.102 28.738 0.026 0.000 1.231 33 Q HN 0.757 nan 8.270 nan 0.000 0.462 34 L N 2.170 123.411 121.223 0.030 0.000 2.109 34 L HA -0.001 4.342 4.340 0.004 0.000 0.207 34 L C 1.204 178.073 176.870 -0.002 0.000 1.086 34 L CA 1.040 55.880 54.840 -0.000 0.000 0.760 34 L CB -0.292 41.738 42.059 -0.049 0.000 0.910 34 L HN 0.656 nan 8.230 nan 0.000 0.437 35 T N -3.257 111.327 114.554 0.050 0.000 2.940 35 T HA 0.266 4.618 4.350 0.004 0.000 0.288 35 T C -0.223 174.487 174.700 0.016 0.000 1.033 35 T CA -0.812 61.308 62.100 0.033 0.000 1.033 35 T CB 2.091 71.015 68.868 0.094 0.000 1.079 35 T HN -0.061 nan 8.240 nan 0.000 0.496 36 N N 1.799 120.489 118.700 -0.016 0.000 2.439 36 N HA 0.140 4.882 4.740 0.004 0.000 0.249 36 N C 0.532 176.010 175.510 -0.053 0.000 1.003 36 N CA -0.655 52.377 53.050 -0.030 0.000 0.942 36 N CB 0.857 39.322 38.487 -0.036 0.000 1.115 36 N HN 0.468 nan 8.380 nan 0.000 0.505 37 L N 3.204 124.395 121.223 -0.054 0.000 2.353 37 L HA -0.016 4.326 4.340 0.004 0.000 0.220 37 L C 1.429 178.225 176.870 -0.124 0.000 1.133 37 L CA 0.962 55.743 54.840 -0.098 0.000 0.798 37 L CB -0.518 41.509 42.059 -0.053 0.000 0.922 37 L HN 0.572 nan 8.230 nan 0.000 0.445 38 N N -0.689 117.969 118.700 -0.070 0.000 2.230 38 N HA 0.072 4.814 4.740 0.004 0.000 0.202 38 N C 0.158 175.635 175.510 -0.055 0.000 1.119 38 N CA 0.182 53.203 53.050 -0.048 0.000 0.851 38 N CB 0.683 39.161 38.487 -0.016 0.000 0.990 38 N HN 0.345 nan 8.380 nan 0.000 0.497 39 K N 0.588 120.943 120.400 -0.076 0.000 2.259 39 K HA 0.428 4.751 4.320 0.004 0.000 0.249 39 K C -0.456 176.093 176.600 -0.084 0.000 0.942 39 K CA -0.655 55.593 56.287 -0.064 0.000 0.816 39 K CB 2.859 35.327 32.500 -0.052 0.000 1.155 39 K HN -0.277 nan 8.250 nan 0.000 0.428 40 V N 2.805 122.683 119.914 -0.061 0.000 2.649 40 V HA 0.017 4.140 4.120 0.004 0.000 0.292 40 V C 0.441 176.500 176.094 -0.059 0.000 1.055 40 V CA -0.187 62.077 62.300 -0.061 0.000 1.023 40 V CB 0.485 32.288 31.823 -0.034 0.000 0.992 40 V HN 0.919 nan 8.190 nan 0.000 0.480 41 N N 1.845 120.506 118.700 -0.065 0.000 2.714 41 N HA -0.176 4.566 4.740 0.004 0.000 0.252 41 N C 0.217 175.688 175.510 -0.065 0.000 1.014 41 N CA 0.445 53.458 53.050 -0.061 0.000 0.735 41 N CB -0.331 38.128 38.487 -0.047 0.000 0.924 41 N HN 0.686 nan 8.380 nan 0.000 0.540 42 S N 0.206 115.864 115.700 -0.071 0.000 2.576 42 S HA 0.452 4.924 4.470 0.004 0.000 0.276 42 S C 0.031 174.583 174.600 -0.079 0.000 1.339 42 S CA -0.276 57.883 58.200 -0.067 0.000 1.039 42 S CB 0.948 64.111 63.200 -0.062 0.000 0.902 42 S HN 0.190 nan 8.310 nan 0.000 0.516 43 V N 3.200 123.066 119.914 -0.079 0.000 2.733 43 V HA 0.747 4.870 4.120 0.004 0.000 0.306 43 V C 0.325 176.368 176.094 -0.085 0.000 1.084 43 V CA -0.426 61.812 62.300 -0.103 0.000 0.905 43 V CB 1.820 33.576 31.823 -0.112 0.000 1.010 43 V HN 1.037 nan 8.190 nan 0.000 0.424 44 G N 4.039 112.781 108.800 -0.097 0.000 2.682 44 G HA2 0.822 4.784 3.960 0.004 0.000 0.300 44 G HA3 0.822 4.784 3.960 0.004 0.000 0.300 44 G C -1.297 173.568 174.900 -0.059 0.000 1.391 44 G CA -0.788 44.279 45.100 -0.056 0.000 0.990 44 G HN 0.590 nan 8.290 nan 0.000 0.501 45 R N 0.113 120.606 120.500 -0.012 0.000 2.740 45 R HA 0.756 5.098 4.340 0.004 0.000 0.273 45 R C -1.814 174.507 176.300 0.035 0.000 0.998 45 R CA -0.943 55.170 56.100 0.021 0.000 0.900 45 R CB 2.777 33.093 30.300 0.027 0.000 1.223 45 R HN 0.474 nan 8.270 nan 0.000 0.466 46 V N 3.575 123.502 119.914 0.021 0.000 2.789 46 V HA 0.655 4.777 4.120 0.004 0.000 0.311 46 V C -1.529 174.487 176.094 -0.130 0.000 1.073 46 V CA -0.702 61.527 62.300 -0.118 0.000 0.921 46 V CB 2.050 33.771 31.823 -0.170 0.000 1.009 46 V HN 0.589 nan 8.190 nan 0.000 0.426 47 L N 5.273 126.377 121.223 -0.198 0.000 2.409 47 L HA 0.501 4.843 4.340 0.004 0.000 0.262 47 L C -1.344 175.488 176.870 -0.064 0.000 0.992 47 L CA -0.911 53.848 54.840 -0.135 0.000 0.817 47 L CB 2.183 44.135 42.059 -0.179 0.000 1.350 47 L HN 0.716 nan 8.230 nan 0.000 0.411 48 Y N 1.471 121.737 120.300 -0.057 0.000 2.496 48 Y HA 0.188 4.739 4.550 0.002 0.000 0.334 48 Y C 1.106 176.888 175.900 -0.197 0.000 1.080 48 Y CA 0.087 58.069 58.100 -0.197 0.000 1.355 48 Y CB 1.459 39.709 38.460 -0.350 0.000 1.193 48 Y HN 0.724 nan 8.280 nan 0.000 0.523 49 A N 6.594 129.077 122.820 -0.563 0.000 1.986 49 A HA -0.202 4.120 4.320 0.004 0.000 0.220 49 A C 1.347 178.668 177.584 -0.437 0.000 1.171 49 A CA 1.298 53.068 52.037 -0.445 0.000 0.640 49 A CB -0.528 18.241 19.000 -0.386 0.000 0.811 49 A HN 0.801 nan 8.150 nan 0.000 0.451 50 M N 1.870 121.044 119.600 -0.710 0.000 2.146 50 M HA 0.255 4.737 4.480 0.004 0.000 0.352 50 M C -2.470 173.763 176.300 -0.113 0.000 1.343 50 M CA -2.356 52.719 55.300 -0.375 0.000 1.115 50 M CB 1.156 33.539 32.600 -0.361 0.000 1.657 50 M HN 0.014 nan 8.290 nan 0.000 0.471 51 P HA 0.133 nan 4.420 nan 0.000 0.271 51 P C -1.237 176.104 177.300 0.067 0.000 1.218 51 P CA -0.288 62.808 63.100 -0.007 0.000 0.780 51 P CB 0.874 32.545 31.700 -0.047 0.000 0.901 52 V N 4.027 124.014 119.914 0.122 0.000 2.459 52 V HA 0.345 4.467 4.120 0.004 0.000 0.295 52 V C 0.928 177.101 176.094 0.132 0.000 1.029 52 V CA -0.818 61.589 62.300 0.177 0.000 0.874 52 V CB 1.465 33.467 31.823 0.298 0.000 0.985 52 V HN 0.515 nan 8.190 nan 0.000 0.438 53 R N 4.135 124.697 120.500 0.102 0.000 2.272 53 R HA 0.295 4.637 4.340 0.004 0.000 0.334 53 R C 1.022 177.400 176.300 0.130 0.000 1.117 53 R CA -0.160 55.967 56.100 0.045 0.000 0.966 53 R CB 0.273 30.579 30.300 0.010 0.000 1.049 53 R HN 0.874 nan 8.270 nan 0.000 0.477 54 I N 2.588 123.253 120.570 0.157 0.000 2.852 54 I HA 0.237 4.409 4.170 0.004 0.000 0.264 54 I C 0.216 176.562 176.117 0.382 0.000 1.179 54 I CA -0.220 61.263 61.300 0.305 0.000 1.480 54 I CB -0.029 38.181 38.000 0.349 0.000 1.111 54 I HN 0.385 nan 8.210 nan 0.000 0.441 55 W N 0.739 122.106 121.300 0.111 0.000 3.075 55 W HA 0.678 5.341 4.660 0.004 0.000 0.334 55 W C -1.576 174.986 176.519 0.072 0.000 1.243 55 W CA -1.284 56.119 57.345 0.096 0.000 1.170 55 W CB 0.959 30.474 29.460 0.091 0.000 1.452 55 W HN -0.219 nan 8.180 nan 0.000 0.572 56 S N 0.898 116.786 115.700 0.314 0.000 2.552 56 S HA 0.313 4.785 4.470 0.004 0.000 0.314 56 S C 0.902 175.649 174.600 0.246 0.000 1.099 56 S CA 0.116 58.371 58.200 0.091 0.000 1.070 56 S CB 1.386 64.643 63.200 0.095 0.000 0.998 56 S HN 0.561 nan 8.310 nan 0.000 0.474 57 S N 4.226 119.945 115.700 0.031 0.000 2.481 57 S HA 0.034 4.506 4.470 0.004 0.000 0.231 57 S C 1.720 176.409 174.600 0.148 0.000 0.996 57 S CA 0.567 58.895 58.200 0.214 0.000 0.942 57 S CB -0.312 62.923 63.200 0.059 0.000 0.768 57 S HN 0.823 nan 8.310 nan 0.000 0.520 58 A N 2.309 125.182 122.820 0.087 0.000 1.855 58 A HA 0.065 4.388 4.320 0.004 0.000 0.213 58 A C 2.491 180.125 177.584 0.084 0.000 1.195 58 A CA 1.660 53.737 52.037 0.068 0.000 0.610 58 A CB -1.190 17.833 19.000 0.038 0.000 0.837 58 A HN 0.704 nan 8.150 nan 0.000 0.444 59 T N -5.277 109.336 114.554 0.099 0.000 3.014 59 T HA 0.416 4.768 4.350 0.004 0.000 0.250 59 T C 1.456 176.227 174.700 0.118 0.000 1.060 59 T CA 1.142 63.298 62.100 0.094 0.000 1.040 59 T CB 0.383 69.300 68.868 0.082 0.000 0.971 59 T HN 1.728 nan 8.240 nan 0.000 0.497 60 G N 1.710 110.618 108.800 0.180 0.000 2.179 60 G HA2 -0.280 3.682 3.960 0.004 0.000 0.260 60 G HA3 -0.280 3.682 3.960 0.004 0.000 0.260 60 G C -0.051 174.955 174.900 0.178 0.000 0.977 60 G CA 0.056 45.268 45.100 0.186 0.000 0.641 60 G HN 0.691 nan 8.290 nan 0.000 0.533 61 N N -0.303 118.505 118.700 0.179 0.000 2.492 61 N HA 0.420 5.162 4.740 0.004 0.000 0.260 61 N C -0.145 175.510 175.510 0.240 0.000 1.215 61 N CA 0.065 53.214 53.050 0.165 0.000 0.923 61 N CB 1.323 39.889 38.487 0.132 0.000 1.092 61 N HN 0.111 nan 8.380 nan 0.000 0.448 62 V N 1.224 121.266 119.914 0.213 0.000 2.628 62 V HA 0.549 4.672 4.120 0.004 0.000 0.306 62 V C 0.196 176.452 176.094 0.270 0.000 1.045 62 V CA -0.916 61.556 62.300 0.286 0.000 0.905 62 V CB 1.542 33.517 31.823 0.253 0.000 0.997 62 V HN 0.766 nan 8.190 nan 0.000 0.436 63 A N 3.133 126.151 122.820 0.330 0.000 2.332 63 A HA 0.696 5.019 4.320 0.004 0.000 0.258 63 A C 0.343 178.150 177.584 0.371 0.000 1.087 63 A CA -0.095 52.128 52.037 0.311 0.000 0.802 63 A CB 0.472 19.673 19.000 0.335 0.000 1.042 63 A HN 0.756 nan 8.150 nan 0.000 0.489 64 S N -0.390 115.461 115.700 0.252 0.000 2.578 64 S HA 0.826 5.298 4.470 0.004 0.000 0.301 64 S C -0.863 173.861 174.600 0.207 0.000 1.091 64 S CA -0.266 58.034 58.200 0.167 0.000 1.032 64 S CB 0.905 64.116 63.200 0.018 0.000 1.064 64 S HN 0.886 nan 8.310 nan 0.000 0.508 65 F N 0.614 120.619 119.950 0.091 0.000 2.654 65 F HA 0.835 5.364 4.527 0.002 0.000 0.308 65 F C -1.812 173.906 175.800 -0.136 0.000 1.108 65 F CA -1.437 56.480 58.000 -0.139 0.000 0.957 65 F CB 0.880 39.738 39.000 -0.236 0.000 1.309 65 F HN 0.392 nan 8.300 nan 0.000 0.446 66 L N 2.119 123.322 121.223 -0.033 0.000 2.409 66 L HA 0.840 5.182 4.340 0.004 0.000 0.272 66 L C -1.011 175.807 176.870 -0.086 0.000 0.980 66 L CA 0.088 54.907 54.840 -0.035 0.000 0.826 66 L CB 1.878 43.875 42.059 -0.103 0.000 1.268 66 L HN 1.053 nan 8.230 nan 0.000 0.407 67 T N 2.745 117.367 114.554 0.114 0.000 2.923 67 T HA 0.834 5.186 4.350 0.004 0.000 0.311 67 T C -1.356 173.469 174.700 0.208 0.000 1.183 67 T CA 0.036 62.242 62.100 0.177 0.000 1.020 67 T CB 1.172 70.310 68.868 0.449 0.000 1.165 67 T HN 0.921 nan 8.240 nan 0.000 0.482 68 S N 2.962 118.818 115.700 0.260 0.000 2.546 68 S HA 0.946 5.418 4.470 0.004 0.000 0.274 68 S C -1.152 173.677 174.600 0.382 0.000 1.121 68 S CA -0.845 57.424 58.200 0.115 0.000 0.887 68 S CB 1.451 64.660 63.200 0.015 0.000 1.094 68 S HN 0.908 nan 8.310 nan 0.000 0.474 69 F N -1.264 118.809 119.950 0.205 0.000 2.686 69 F HA 0.887 5.416 4.527 0.003 0.000 0.311 69 F C -0.802 175.039 175.800 0.068 0.000 1.128 69 F CA -0.874 57.261 58.000 0.224 0.000 0.946 69 F CB 1.195 40.339 39.000 0.240 0.000 1.336 69 F HN 0.792 nan 8.300 nan 0.000 0.457 70 S N 1.104 116.963 115.700 0.266 0.000 2.538 70 S HA 0.893 5.365 4.470 0.004 0.000 0.288 70 S C -1.250 173.432 174.600 0.137 0.000 1.108 70 S CA -0.587 57.636 58.200 0.039 0.000 0.971 70 S CB 1.856 65.056 63.200 -0.000 0.000 1.041 70 S HN 1.222 nan 8.310 nan 0.000 0.483 71 F N -0.713 119.247 119.950 0.017 0.000 2.675 71 F HA 0.886 5.415 4.527 0.003 0.000 0.324 71 F C -0.728 175.081 175.800 0.015 0.000 1.106 71 F CA -1.078 56.915 58.000 -0.011 0.000 0.970 71 F CB 1.311 40.271 39.000 -0.068 0.000 1.385 71 F HN 0.751 nan 8.300 nan 0.000 0.489 72 E N 1.727 122.157 120.200 0.384 0.000 2.304 72 E HA 0.493 4.845 4.350 0.004 0.000 0.277 72 E C -1.920 174.842 176.600 0.270 0.000 0.898 72 E CA -0.832 55.719 56.400 0.251 0.000 0.764 72 E CB 2.052 31.820 29.700 0.112 0.000 1.216 72 E HN 0.815 nan 8.360 nan 0.000 0.419 73 M N 3.458 123.205 119.600 0.245 0.000 2.393 73 M HA 0.445 4.927 4.480 0.004 0.000 0.316 73 M C -0.805 175.523 176.300 0.047 0.000 1.087 73 M CA -0.705 54.665 55.300 0.117 0.000 0.937 73 M CB 2.267 34.967 32.600 0.166 0.000 1.668 73 M HN 0.305 nan 8.290 nan 0.000 0.438 74 K N 1.547 121.936 120.400 -0.019 0.000 2.498 74 K HA 0.348 4.670 4.320 0.004 0.000 0.254 74 K C -1.562 175.022 176.600 -0.026 0.000 0.933 74 K CA -0.725 55.556 56.287 -0.010 0.000 0.806 74 K CB 1.838 34.340 32.500 0.003 0.000 1.301 74 K HN 0.527 nan 8.250 nan 0.000 0.432 75 D N 3.488 123.886 120.400 -0.004 0.000 2.362 75 D HA 0.223 4.865 4.640 0.004 0.000 0.242 75 D C 0.177 176.492 176.300 0.025 0.000 1.132 75 D CA 0.108 54.115 54.000 0.011 0.000 0.907 75 D CB 0.767 41.580 40.800 0.021 0.000 1.195 75 D HN 0.541 nan 8.370 nan 0.000 0.429 76 I N -2.763 117.840 120.570 0.056 0.000 2.608 76 I HA 0.407 4.580 4.170 0.004 0.000 0.295 76 I C -0.323 175.853 176.117 0.098 0.000 1.049 76 I CA -1.140 60.209 61.300 0.082 0.000 1.063 76 I CB 2.218 40.287 38.000 0.115 0.000 1.248 76 I HN -0.025 nan 8.210 nan 0.000 0.424 77 K N 4.479 124.912 120.400 0.056 0.000 2.312 77 K HA 0.238 4.561 4.320 0.004 0.000 0.287 77 K C -1.277 175.304 176.600 -0.032 0.000 1.062 77 K CA -0.273 56.017 56.287 0.005 0.000 0.934 77 K CB 0.510 33.005 32.500 -0.008 0.000 1.027 77 K HN 0.821 nan 8.250 nan 0.000 0.478 78 D N 4.280 124.557 120.400 -0.204 0.000 2.429 78 D HA 0.171 4.813 4.640 0.004 0.000 0.255 78 D C -1.267 174.855 176.300 -0.297 0.000 1.257 78 D CA -0.358 53.539 54.000 -0.172 0.000 0.890 78 D CB -0.075 40.634 40.800 -0.153 0.000 1.267 78 D HN 0.229 nan 8.370 nan 0.000 0.521 79 Y N -0.184 120.120 120.300 0.007 0.000 2.598 79 Y HA 0.442 4.995 4.550 0.004 0.000 0.340 79 Y C 0.346 176.258 175.900 0.020 0.000 1.038 79 Y CA -1.212 56.894 58.100 0.009 0.000 1.100 79 Y CB 1.293 39.754 38.460 0.002 0.000 1.281 79 Y HN -0.036 nan 8.280 nan 0.000 0.488 80 D N 2.844 123.372 120.400 0.213 0.000 2.390 80 D HA 0.183 4.825 4.640 0.004 0.000 0.249 80 D C -2.577 173.811 176.300 0.147 0.000 1.144 80 D CA -1.106 52.991 54.000 0.162 0.000 0.880 80 D CB 0.695 41.597 40.800 0.169 0.000 1.182 80 D HN 0.061 nan 8.370 nan 0.000 0.451 81 P HA 0.247 nan 4.420 nan 0.000 0.267 81 P C -1.290 176.096 177.300 0.144 0.000 1.328 81 P CA 0.144 63.304 63.100 0.100 0.000 0.990 81 P CB 0.602 32.349 31.700 0.078 0.000 1.168 82 A N 2.826 125.718 122.820 0.122 0.000 2.609 82 A HA 0.428 4.751 4.320 0.004 0.000 0.291 82 A C 0.105 177.812 177.584 0.204 0.000 1.096 82 A CA -0.461 51.674 52.037 0.163 0.000 0.684 82 A CB 1.049 20.088 19.000 0.064 0.000 1.282 82 A HN 0.282 nan 8.150 nan 0.000 0.412 83 D N -0.361 120.177 120.400 0.230 0.000 2.423 83 D HA 0.396 5.039 4.640 0.004 0.000 0.212 83 D C 0.806 177.231 176.300 0.209 0.000 1.060 83 D CA 1.597 55.699 54.000 0.170 0.000 0.872 83 D CB 1.148 41.985 40.800 0.061 0.000 1.012 83 D HN 1.256 nan 8.370 nan 0.000 0.503 84 G N 0.586 109.548 108.800 0.270 0.000 2.347 84 G HA2 0.067 4.029 3.960 0.004 0.000 0.341 84 G HA3 0.067 4.029 3.960 0.004 0.000 0.341 84 G C -1.529 173.346 174.900 -0.042 0.000 1.287 84 G CA -0.915 44.308 45.100 0.205 0.000 0.984 84 G HN 0.036 nan 8.290 nan 0.000 0.526 85 I N 0.233 120.811 120.570 0.014 0.000 2.646 85 I HA 0.749 4.921 4.170 0.004 0.000 0.299 85 I C -0.205 175.962 176.117 0.083 0.000 1.036 85 I CA -1.050 60.213 61.300 -0.062 0.000 1.074 85 I CB 2.220 40.106 38.000 -0.190 0.000 1.258 85 I HN 0.644 nan 8.210 nan 0.000 0.430 86 I N 4.630 125.241 120.570 0.067 0.000 2.534 86 I HA 0.375 4.547 4.170 0.004 0.000 0.288 86 I C -1.552 174.725 176.117 0.267 0.000 1.077 86 I CA -0.667 60.708 61.300 0.124 0.000 1.051 86 I CB 1.911 39.865 38.000 -0.076 0.000 1.234 86 I HN 0.471 nan 8.210 nan 0.000 0.425 87 F N 9.984 130.055 119.950 0.202 0.000 2.411 87 F HA 0.586 5.115 4.527 0.003 0.000 0.355 87 F C -1.186 174.688 175.800 0.123 0.000 1.117 87 F CA -0.732 57.267 58.000 -0.002 0.000 1.139 87 F CB 0.556 39.588 39.000 0.054 0.000 1.120 87 F HN 0.313 nan 8.300 nan 0.000 0.493 88 F N 5.611 125.083 119.950 -0.796 0.000 2.620 88 F HA 0.833 5.363 4.527 0.005 0.000 0.320 88 F C -1.756 173.598 175.800 -0.743 0.000 1.069 88 F CA -2.388 55.240 58.000 -0.620 0.000 0.953 88 F CB 0.941 39.736 39.000 -0.342 0.000 1.322 88 F HN 0.232 nan 8.300 nan 0.000 0.479 89 I N 1.945 122.185 120.570 -0.551 0.000 2.498 89 I HA 0.817 4.990 4.170 0.004 0.000 0.290 89 I C -0.478 175.406 176.117 -0.389 0.000 1.032 89 I CA -0.924 59.897 61.300 -0.798 0.000 1.073 89 I CB 1.564 39.073 38.000 -0.818 0.000 1.251 89 I HN 1.039 nan 8.210 nan 0.000 0.426 90 A N 6.560 129.119 122.820 -0.434 0.000 2.602 90 A HA 0.861 5.183 4.320 0.004 0.000 0.290 90 A C -2.969 174.445 177.584 -0.283 0.000 1.114 90 A CA -1.634 50.258 52.037 -0.241 0.000 0.683 90 A CB 1.462 20.471 19.000 0.013 0.000 1.281 90 A HN 0.379 nan 8.150 nan 0.000 0.416 91 P HA 0.023 nan 4.420 nan 0.000 0.267 91 P C 0.576 177.789 177.300 -0.144 0.000 1.201 91 P CA 0.499 63.478 63.100 -0.202 0.000 0.775 91 P CB 0.381 31.984 31.700 -0.161 0.000 0.854 92 E N 1.814 121.944 120.200 -0.116 0.000 2.333 92 E HA -0.215 4.137 4.350 0.004 0.000 0.198 92 E C 0.375 176.927 176.600 -0.080 0.000 1.007 92 E CA 1.130 57.469 56.400 -0.103 0.000 0.845 92 E CB -0.498 29.150 29.700 -0.087 0.000 0.766 92 E HN 0.459 nan 8.360 nan 0.000 0.507 93 D N 1.002 121.366 120.400 -0.060 0.000 2.424 93 D HA -0.016 4.626 4.640 0.004 0.000 0.220 93 D C 0.180 176.463 176.300 -0.028 0.000 1.150 93 D CA -0.264 53.712 54.000 -0.040 0.000 0.831 93 D CB -0.042 40.743 40.800 -0.025 0.000 0.981 93 D HN -0.052 nan 8.370 nan 0.000 0.500 94 T N 0.661 115.195 114.554 -0.034 0.000 2.934 94 T HA 0.049 4.402 4.350 0.004 0.000 0.306 94 T C -0.223 174.477 174.700 -0.000 0.000 1.042 94 T CA 0.380 62.478 62.100 -0.003 0.000 1.145 94 T CB 0.551 69.436 68.868 0.029 0.000 0.982 94 T HN 0.067 nan 8.240 nan 0.000 0.544 95 Q N 3.035 122.832 119.800 -0.004 0.000 2.495 95 Q HA 0.430 4.772 4.340 0.004 0.000 0.287 95 Q C -0.195 175.779 176.000 -0.044 0.000 1.078 95 Q CA -0.823 54.968 55.803 -0.019 0.000 0.793 95 Q CB 1.964 30.691 28.738 -0.018 0.000 1.459 95 Q HN 0.730 nan 8.270 nan 0.000 0.422 96 I N 2.841 123.377 120.570 -0.057 0.000 2.668 96 I HA 0.009 4.181 4.170 0.004 0.000 0.285 96 I C -1.849 174.223 176.117 -0.075 0.000 1.168 96 I CA -1.205 60.040 61.300 -0.092 0.000 1.424 96 I CB -0.027 37.924 38.000 -0.082 0.000 1.377 96 I HN 0.174 nan 8.210 nan 0.000 0.560 97 P HA -0.050 nan 4.420 nan 0.000 0.261 97 P C -0.470 176.803 177.300 -0.046 0.000 1.173 97 P CA -0.020 63.043 63.100 -0.062 0.000 0.760 97 P CB 0.429 32.083 31.700 -0.077 0.000 0.783 98 A N 3.911 126.713 122.820 -0.030 0.000 2.546 98 A HA 0.408 4.730 4.320 0.004 0.000 0.243 98 A C 1.479 179.050 177.584 -0.022 0.000 1.063 98 A CA 0.494 52.517 52.037 -0.023 0.000 0.757 98 A CB -1.065 17.926 19.000 -0.015 0.000 0.991 98 A HN 0.922 nan 8.150 nan 0.000 0.503 99 G N 1.884 110.670 108.800 -0.023 0.000 2.273 99 G HA2 -0.157 3.805 3.960 0.004 0.000 0.280 99 G HA3 -0.157 3.805 3.960 0.004 0.000 0.280 99 G C 0.464 175.350 174.900 -0.024 0.000 1.047 99 G CA 0.699 45.786 45.100 -0.020 0.000 0.869 99 G HN 1.877 nan 8.290 nan 0.000 0.502 100 S N -0.647 115.031 115.700 -0.036 0.000 2.537 100 S HA 0.350 4.822 4.470 0.004 0.000 0.286 100 S C 1.809 176.386 174.600 -0.038 0.000 1.299 100 S CA 0.053 58.226 58.200 -0.046 0.000 1.067 100 S CB 0.069 63.225 63.200 -0.072 0.000 0.864 100 S HN 1.121 nan 8.310 nan 0.000 0.494 101 I N 3.031 123.585 120.570 -0.027 0.000 3.812 101 I HA 0.383 4.556 4.170 0.004 0.000 0.320 101 I C 1.304 177.402 176.117 -0.032 0.000 1.276 101 I CA -0.073 61.215 61.300 -0.020 0.000 1.164 101 I CB -1.228 36.774 38.000 0.003 0.000 1.009 101 I HN 0.847 nan 8.210 nan 0.000 0.431 102 G N 2.040 110.808 108.800 -0.053 0.000 2.651 102 G HA2 -0.205 3.758 3.960 0.004 0.000 0.315 102 G HA3 -0.205 3.758 3.960 0.004 0.000 0.315 102 G C 0.822 175.693 174.900 -0.048 0.000 1.258 102 G CA 0.718 45.775 45.100 -0.072 0.000 1.002 102 G HN 1.400 nan 8.290 nan 0.000 0.551 103 G N -1.085 107.683 108.800 -0.054 0.000 2.634 103 G HA2 0.115 4.077 3.960 0.004 0.000 0.309 103 G HA3 0.115 4.077 3.960 0.004 0.000 0.309 103 G C 1.916 176.821 174.900 0.008 0.000 1.265 103 G CA 2.303 47.378 45.100 -0.041 0.000 0.998 103 G HN 2.452 nan 8.290 nan 0.000 0.551 104 G N -0.368 108.495 108.800 0.104 0.000 2.708 104 G HA2 0.191 4.153 3.960 0.004 0.000 0.210 104 G HA3 0.191 4.153 3.960 0.004 0.000 0.210 104 G C 1.739 176.724 174.900 0.142 0.000 1.141 104 G CA 2.191 47.436 45.100 0.241 0.000 0.788 104 G HN 1.845 nan 8.290 nan 0.000 0.531 105 T N -1.467 113.104 114.554 0.028 0.000 3.113 105 T HA 0.159 4.512 4.350 0.004 0.000 0.256 105 T C 1.600 176.169 174.700 -0.218 0.000 1.131 105 T CA 0.315 62.325 62.100 -0.150 0.000 1.074 105 T CB -0.227 68.574 68.868 -0.111 0.000 0.944 105 T HN 0.397 nan 8.240 nan 0.000 0.516 106 L N 0.258 121.379 121.223 -0.170 0.000 4.312 106 L HA -0.263 4.080 4.340 0.004 0.000 0.427 106 L C 1.508 178.178 176.870 -0.333 0.000 1.149 106 L CA 0.524 55.223 54.840 -0.234 0.000 0.978 106 L CB -2.356 39.560 42.059 -0.239 0.000 1.963 106 L HN 0.693 nan 8.230 nan 0.000 0.970 107 G N -0.965 107.656 108.800 -0.298 0.000 2.148 107 G HA2 -0.292 3.671 3.960 0.004 0.000 0.254 107 G HA3 -0.292 3.671 3.960 0.004 0.000 0.254 107 G C 0.515 175.140 174.900 -0.459 0.000 0.981 107 G CA 0.738 45.643 45.100 -0.324 0.000 0.670 107 G HN 1.043 nan 8.290 nan 0.000 0.528 108 V N -2.679 116.891 119.914 -0.574 0.000 3.502 108 V HA 0.659 4.781 4.120 0.004 0.000 0.288 108 V C 0.816 176.594 176.094 -0.527 0.000 1.461 108 V CA 1.157 62.986 62.300 -0.785 0.000 1.029 108 V CB 0.316 31.247 31.823 -1.488 0.000 0.843 108 V HN 1.416 nan 8.190 nan 0.000 0.438 109 S N 0.975 116.478 115.700 -0.329 0.000 2.671 109 S HA 0.696 5.168 4.470 0.004 0.000 0.299 109 S C -0.648 173.894 174.600 -0.096 0.000 1.116 109 S CA -0.117 58.004 58.200 -0.131 0.000 0.912 109 S CB 2.185 65.325 63.200 -0.100 0.000 1.130 109 S HN 0.509 nan 8.310 nan 0.000 0.501 110 D N 0.314 120.692 120.400 -0.036 0.000 2.440 110 D HA 0.283 4.925 4.640 0.004 0.000 0.269 110 D C 1.095 177.407 176.300 0.021 0.000 1.249 110 D CA -0.352 53.642 54.000 -0.010 0.000 1.055 110 D CB -0.833 39.974 40.800 0.011 0.000 1.104 110 D HN 0.427 nan 8.370 nan 0.000 0.561 111 T N -1.015 113.573 114.554 0.057 0.000 2.881 111 T HA -0.088 4.264 4.350 0.004 0.000 0.270 111 T C 1.366 176.194 174.700 0.214 0.000 1.068 111 T CA 0.881 63.054 62.100 0.122 0.000 1.131 111 T CB -0.098 68.817 68.868 0.078 0.000 0.871 111 T HN 0.295 nan 8.240 nan 0.000 0.479 112 K N 0.459 120.949 120.400 0.150 0.000 2.432 112 K HA 0.188 4.510 4.320 0.004 0.000 0.196 112 K C 1.630 178.357 176.600 0.211 0.000 1.038 112 K CA 0.619 57.020 56.287 0.189 0.000 0.986 112 K CB -0.137 32.421 32.500 0.098 0.000 0.782 112 K HN 0.481 nan 8.250 nan 0.000 0.485 113 G N 0.791 109.604 108.800 0.022 0.000 2.131 113 G HA2 -0.214 3.749 3.960 0.004 0.000 0.223 113 G HA3 -0.214 3.749 3.960 0.004 0.000 0.223 113 G C 0.080 174.923 174.900 -0.096 0.000 0.990 113 G CA 0.156 45.079 45.100 -0.294 0.000 0.671 113 G HN 0.537 nan 8.290 nan 0.000 0.521 114 A N -0.678 122.138 122.820 -0.006 0.000 2.320 114 A HA 1.089 5.412 4.320 0.004 0.000 0.334 114 A C 0.608 178.253 177.584 0.101 0.000 1.147 114 A CA 0.332 52.390 52.037 0.036 0.000 0.820 114 A CB 1.896 20.905 19.000 0.017 0.000 1.218 114 A HN 2.050 nan 8.150 nan 0.000 0.482 115 G N -0.690 108.211 108.800 0.168 0.000 2.506 115 G HA2 0.459 4.421 3.960 0.004 0.000 0.292 115 G HA3 0.459 4.421 3.960 0.004 0.000 0.292 115 G C -1.615 173.453 174.900 0.281 0.000 1.425 115 G CA -0.666 44.601 45.100 0.278 0.000 0.788 115 G HN 0.972 nan 8.290 nan 0.000 0.490 116 H N -0.081 119.115 119.070 0.210 0.000 2.690 116 H HA 0.613 5.172 4.556 0.004 0.000 0.280 116 H C -0.763 174.702 175.328 0.228 0.000 1.138 116 H CA -0.788 55.319 56.048 0.098 0.000 1.241 116 H CB 0.150 29.948 29.762 0.059 0.000 1.394 116 H HN 0.581 nan 8.280 nan 0.000 0.489 117 F N 1.821 121.821 119.950 0.084 0.000 2.829 117 F HA 0.444 4.973 4.527 0.003 0.000 0.319 117 F C -2.582 173.208 175.800 -0.015 0.000 1.153 117 F CA -1.096 56.891 58.000 -0.022 0.000 0.912 117 F CB 0.450 39.453 39.000 0.005 0.000 1.292 117 F HN 0.013 nan 8.300 nan 0.000 0.447 118 V N 1.349 121.263 119.914 -0.001 0.000 2.656 118 V HA 0.985 5.108 4.120 0.004 0.000 0.307 118 V C -0.028 176.145 176.094 0.130 0.000 1.051 118 V CA 0.074 62.338 62.300 -0.061 0.000 0.893 118 V CB 1.302 33.080 31.823 -0.075 0.000 0.999 118 V HN 1.423 nan 8.190 nan 0.000 0.426 119 G N 2.465 111.367 108.800 0.171 0.000 2.608 119 G HA2 0.608 4.570 3.960 0.004 0.000 0.291 119 G HA3 0.608 4.570 3.960 0.004 0.000 0.291 119 G C -2.018 172.991 174.900 0.183 0.000 1.425 119 G CA -0.489 44.726 45.100 0.191 0.000 0.787 119 G HN 0.538 nan 8.290 nan 0.000 0.484 120 V N 1.188 121.233 119.914 0.220 0.000 2.378 120 V HA 0.466 4.589 4.120 0.004 0.000 0.288 120 V C -0.096 175.932 176.094 -0.110 0.000 1.016 120 V CA -0.717 61.639 62.300 0.092 0.000 0.840 120 V CB 0.932 32.904 31.823 0.250 0.000 0.994 120 V HN 0.920 nan 8.190 nan 0.000 0.431 121 E N 3.913 123.958 120.200 -0.257 0.000 2.214 121 E HA 0.661 5.013 4.350 0.004 0.000 0.274 121 E C -1.550 174.659 176.600 -0.652 0.000 0.977 121 E CA -0.720 55.509 56.400 -0.285 0.000 0.827 121 E CB 1.678 31.321 29.700 -0.096 0.000 1.130 121 E HN 0.429 nan 8.360 nan 0.000 0.394 122 F N 1.510 121.427 119.950 -0.056 0.000 2.453 122 F HA 0.214 4.743 4.527 0.003 0.000 0.358 122 F C -0.277 175.551 175.800 0.047 0.000 1.129 122 F CA -0.937 57.012 58.000 -0.085 0.000 1.200 122 F CB 1.029 39.908 39.000 -0.202 0.000 1.431 122 F HN 0.436 nan 8.300 nan 0.000 0.503 123 D N 1.548 121.949 120.400 0.002 0.000 2.295 123 D HA 0.126 4.768 4.640 0.004 0.000 0.248 123 D C 0.985 177.307 176.300 0.038 0.000 1.154 123 D CA 0.165 54.114 54.000 -0.084 0.000 0.857 123 D CB 1.440 41.956 40.800 -0.473 0.000 1.117 123 D HN 0.523 nan 8.370 nan 0.000 0.468 124 T N 1.005 115.671 114.554 0.186 0.000 3.134 124 T HA 0.154 4.507 4.350 0.004 0.000 0.260 124 T C 0.011 174.861 174.700 0.250 0.000 1.027 124 T CA -0.393 61.834 62.100 0.212 0.000 0.913 124 T CB -0.278 68.719 68.868 0.216 0.000 1.046 124 T HN 0.331 nan 8.240 nan 0.000 0.553 125 Y N 0.873 121.258 120.300 0.141 0.000 2.470 125 Y HA 0.580 5.132 4.550 0.004 0.000 0.341 125 Y C -0.840 175.174 175.900 0.191 0.000 1.021 125 Y CA -1.308 56.879 58.100 0.144 0.000 1.025 125 Y CB 2.272 40.803 38.460 0.119 0.000 1.266 125 Y HN 0.019 nan 8.280 nan 0.000 0.448 126 S N 4.783 120.231 115.700 -0.420 0.000 2.409 126 S HA 0.333 4.805 4.470 0.004 0.000 0.308 126 S C -1.111 173.456 174.600 -0.056 0.000 1.080 126 S CA -0.504 57.619 58.200 -0.128 0.000 1.081 126 S CB -0.853 62.255 63.200 -0.154 0.000 1.009 126 S HN 0.670 nan 8.310 nan 0.000 0.502 127 N N 2.770 121.605 118.700 0.226 0.000 2.437 127 N HA 0.149 4.891 4.740 0.004 0.000 0.243 127 N C 1.122 176.666 175.510 0.057 0.000 1.041 127 N CA -0.256 52.919 53.050 0.208 0.000 0.940 127 N CB 1.447 40.074 38.487 0.235 0.000 1.133 127 N HN 0.612 nan 8.380 nan 0.000 0.506 128 S N 1.662 117.364 115.700 0.004 0.000 2.423 128 S HA -0.201 4.271 4.470 0.004 0.000 0.231 128 S C 1.472 176.032 174.600 -0.067 0.000 1.014 128 S CA 0.654 58.842 58.200 -0.021 0.000 0.965 128 S CB -0.197 62.991 63.200 -0.021 0.000 0.785 128 S HN 0.693 nan 8.310 nan 0.000 0.495 129 E N 0.411 120.498 120.200 -0.189 0.000 2.409 129 E HA -0.171 4.181 4.350 0.004 0.000 0.198 129 E C 0.196 176.617 176.600 -0.298 0.000 1.024 129 E CA 0.892 57.103 56.400 -0.314 0.000 0.861 129 E CB -0.455 28.933 29.700 -0.520 0.000 0.788 129 E HN 0.765 nan 8.360 nan 0.000 0.521 130 Y N 0.679 121.014 120.300 0.059 0.000 2.682 130 Y HA 0.298 4.851 4.550 0.004 0.000 0.251 130 Y C 0.015 175.942 175.900 0.045 0.000 1.172 130 Y CA -1.226 56.908 58.100 0.057 0.000 1.186 130 Y CB -0.033 38.473 38.460 0.078 0.000 1.216 130 Y HN -0.095 nan 8.280 nan 0.000 0.540 131 N N 0.904 119.678 118.700 0.124 0.000 2.754 131 N HA -0.191 4.552 4.740 0.004 0.000 0.248 131 N C -0.997 174.539 175.510 0.042 0.000 1.093 131 N CA 0.994 54.083 53.050 0.066 0.000 0.699 131 N CB -0.883 37.640 38.487 0.060 0.000 1.016 131 N HN 0.373 nan 8.380 nan 0.000 0.552 132 D N 0.724 121.157 120.400 0.056 0.000 2.382 132 D HA 0.235 4.877 4.640 0.004 0.000 0.240 132 D C -1.668 174.548 176.300 -0.141 0.000 1.146 132 D CA -0.629 53.352 54.000 -0.030 0.000 0.897 132 D CB 0.477 41.334 40.800 0.095 0.000 1.197 132 D HN 0.110 nan 8.370 nan 0.000 0.432 133 P HA 0.105 nan 4.420 nan 0.000 0.272 133 P C -1.863 175.359 177.300 -0.131 0.000 1.240 133 P CA -0.857 62.104 63.100 -0.232 0.000 0.791 133 P CB 0.181 31.685 31.700 -0.326 0.000 0.978 134 P HA -0.036 nan 4.420 nan 0.000 0.242 134 P C 0.088 177.386 177.300 -0.003 0.000 1.197 134 P CA 1.002 64.081 63.100 -0.036 0.000 0.765 134 P CB 0.048 31.733 31.700 -0.026 0.000 0.936 135 T N -3.960 110.623 114.554 0.048 0.000 2.858 135 T HA 0.380 4.733 4.350 0.004 0.000 0.285 135 T C -0.413 174.456 174.700 0.281 0.000 1.052 135 T CA -0.799 61.367 62.100 0.109 0.000 1.009 135 T CB 0.895 69.819 68.868 0.093 0.000 1.241 135 T HN -0.321 nan 8.240 nan 0.000 0.542 136 D N 1.942 122.480 120.400 0.230 0.000 2.449 136 D HA 0.308 4.950 4.640 0.004 0.000 0.236 136 D C 0.283 176.862 176.300 0.465 0.000 1.149 136 D CA 0.919 55.089 54.000 0.284 0.000 0.878 136 D CB 0.117 40.986 40.800 0.115 0.000 1.198 136 D HN 0.813 nan 8.370 nan 0.000 0.446 137 H N -2.435 116.876 119.070 0.402 0.000 3.003 137 H HA 0.478 5.037 4.556 0.004 0.000 0.327 137 H C -1.600 173.898 175.328 0.284 0.000 1.353 137 H CA -0.954 55.312 56.048 0.362 0.000 1.142 137 H CB -0.091 29.789 29.762 0.197 0.000 1.864 137 H HN 0.087 nan 8.280 nan 0.000 0.529 138 V N 0.622 120.641 119.914 0.175 0.000 2.483 138 V HA 0.713 4.835 4.120 0.004 0.000 0.295 138 V C 0.563 176.648 176.094 -0.016 0.000 1.035 138 V CA 0.118 62.328 62.300 -0.152 0.000 0.896 138 V CB 1.409 33.064 31.823 -0.280 0.000 0.986 138 V HN 1.053 nan 8.190 nan 0.000 0.447 139 G N 3.791 112.536 108.800 -0.090 0.000 2.659 139 G HA2 0.675 4.637 3.960 0.004 0.000 0.296 139 G HA3 0.675 4.637 3.960 0.004 0.000 0.296 139 G C -1.454 173.440 174.900 -0.011 0.000 1.369 139 G CA -0.609 44.506 45.100 0.025 0.000 0.937 139 G HN 0.398 nan 8.290 nan 0.000 0.485 140 I N 2.021 122.610 120.570 0.031 0.000 2.312 140 I HA 0.308 4.480 4.170 0.004 0.000 0.290 140 I C -0.914 175.227 176.117 0.040 0.000 1.008 140 I CA -0.778 60.549 61.300 0.046 0.000 1.226 140 I CB 1.251 39.285 38.000 0.056 0.000 1.371 140 I HN 0.296 nan 8.210 nan 0.000 0.468 141 D N 6.287 126.715 120.400 0.048 0.000 2.278 141 D HA 0.401 5.043 4.640 0.004 0.000 0.245 141 D C -0.360 175.857 176.300 -0.138 0.000 1.052 141 D CA -0.251 53.751 54.000 0.003 0.000 0.834 141 D CB 2.940 43.824 40.800 0.141 0.000 1.194 141 D HN 0.061 nan 8.370 nan 0.000 0.481 142 V N 3.834 123.619 119.914 -0.216 0.000 2.305 142 V HA 0.196 4.318 4.120 0.004 0.000 0.275 142 V C 0.207 176.059 176.094 -0.403 0.000 1.020 142 V CA -0.811 61.321 62.300 -0.281 0.000 0.811 142 V CB 0.458 32.201 31.823 -0.134 0.000 1.031 142 V HN 0.559 nan 8.190 nan 0.000 0.439 143 N N 1.843 120.085 118.700 -0.762 0.000 2.741 143 N HA -0.179 4.564 4.740 0.004 0.000 0.251 143 N C 0.003 175.251 175.510 -0.437 0.000 1.112 143 N CA 1.575 54.230 53.050 -0.658 0.000 0.750 143 N CB -0.664 37.661 38.487 -0.270 0.000 1.119 143 N HN 0.826 nan 8.380 nan 0.000 0.561 144 S N -1.461 113.969 115.700 -0.450 0.000 2.580 144 S HA 0.365 4.837 4.470 0.004 0.000 0.281 144 S C 0.470 175.100 174.600 0.051 0.000 1.129 144 S CA -0.185 57.967 58.200 -0.079 0.000 0.862 144 S CB 1.130 64.284 63.200 -0.076 0.000 1.090 144 S HN 0.309 nan 8.310 nan 0.000 0.451 145 V N 0.185 120.114 119.914 0.024 0.000 3.646 145 V HA 0.382 4.504 4.120 0.004 0.000 0.277 145 V C 0.587 176.683 176.094 0.004 0.000 1.274 145 V CA 0.792 63.083 62.300 -0.016 0.000 1.164 145 V CB -0.396 31.283 31.823 -0.241 0.000 0.926 145 V HN 0.756 nan 8.190 nan 0.000 0.442 146 D N 2.038 122.448 120.400 0.015 0.000 2.522 146 D HA 0.184 4.826 4.640 0.004 0.000 0.218 146 D C 0.183 176.511 176.300 0.047 0.000 1.149 146 D CA 0.188 54.231 54.000 0.071 0.000 0.981 146 D CB 0.365 41.209 40.800 0.073 0.000 1.041 146 D HN 0.418 nan 8.370 nan 0.000 0.518 147 S N 1.262 117.002 115.700 0.067 0.000 2.715 147 S HA -0.069 4.404 4.470 0.004 0.000 0.318 147 S C 1.870 176.488 174.600 0.031 0.000 1.242 147 S CA -0.519 57.714 58.200 0.055 0.000 1.044 147 S CB 1.420 64.674 63.200 0.089 0.000 0.760 147 S HN 0.333 nan 8.310 nan 0.000 0.501 148 V N 3.112 123.036 119.914 0.016 0.000 2.626 148 V HA -0.002 4.120 4.120 0.004 0.000 0.252 148 V C 1.002 177.107 176.094 0.019 0.000 1.067 148 V CA 1.559 63.865 62.300 0.009 0.000 1.081 148 V CB -0.458 31.366 31.823 0.001 0.000 0.686 148 V HN 0.790 nan 8.190 nan 0.000 0.468 149 K N -0.258 120.160 120.400 0.030 0.000 2.572 149 K HA 0.443 4.765 4.320 0.004 0.000 0.263 149 K C -0.981 175.649 176.600 0.050 0.000 0.932 149 K CA -0.216 56.091 56.287 0.034 0.000 0.838 149 K CB 2.215 34.734 32.500 0.033 0.000 1.366 149 K HN 0.200 nan 8.250 nan 0.000 0.425 150 T N -1.155 113.431 114.554 0.052 0.000 2.883 150 T HA 0.685 5.038 4.350 0.004 0.000 0.296 150 T C -1.387 173.364 174.700 0.086 0.000 1.117 150 T CA -0.790 61.362 62.100 0.086 0.000 1.006 150 T CB 1.781 70.692 68.868 0.072 0.000 1.191 150 T HN 0.321 nan 8.240 nan 0.000 0.508 151 V N 1.675 121.668 119.914 0.132 0.000 2.808 151 V HA 0.634 4.757 4.120 0.004 0.000 0.308 151 V C -2.873 173.351 176.094 0.217 0.000 1.099 151 V CA -2.380 60.001 62.300 0.136 0.000 0.920 151 V CB 2.299 34.190 31.823 0.113 0.000 1.014 151 V HN 0.890 nan 8.190 nan 0.000 0.425 152 P HA 0.218 nan 4.420 nan 0.000 0.266 152 P C -1.559 175.960 177.300 0.364 0.000 1.195 152 P CA 0.465 63.713 63.100 0.246 0.000 0.768 152 P CB 0.303 32.098 31.700 0.158 0.000 0.838 153 W N 2.893 124.284 121.300 0.151 0.000 2.988 153 W HA 0.521 5.184 4.660 0.005 0.000 0.355 153 W C -1.863 174.737 176.519 0.135 0.000 1.233 153 W CA -0.512 56.922 57.345 0.149 0.000 1.176 153 W CB 1.308 30.882 29.460 0.191 0.000 1.477 153 W HN 0.190 nan 8.180 nan 0.000 0.582 154 N N 1.741 120.008 118.700 -0.720 0.000 2.480 154 N HA 0.341 5.084 4.740 0.004 0.000 0.289 154 N C -1.908 172.887 175.510 -1.193 0.000 1.073 154 N CA -0.280 52.373 53.050 -0.662 0.000 0.885 154 N CB 2.124 40.422 38.487 -0.315 0.000 1.421 154 N HN 0.313 nan 8.380 nan 0.000 0.503 155 S N 2.921 118.061 115.700 -0.933 0.000 2.439 155 S HA 0.374 4.847 4.470 0.004 0.000 0.282 155 S C -0.563 173.843 174.600 -0.323 0.000 1.170 155 S CA -0.498 57.245 58.200 -0.762 0.000 1.054 155 S CB -0.061 62.932 63.200 -0.346 0.000 0.956 155 S HN 0.351 nan 8.310 nan 0.000 0.490 156 V N 5.575 125.349 119.914 -0.232 0.000 2.383 156 V HA 0.299 4.421 4.120 0.004 0.000 0.275 156 V C 0.722 176.790 176.094 -0.043 0.000 1.036 156 V CA -0.612 61.620 62.300 -0.113 0.000 0.889 156 V CB 1.295 33.063 31.823 -0.091 0.000 0.985 156 V HN 0.924 nan 8.190 nan 0.000 0.459 157 S N 4.431 120.113 115.700 -0.030 0.000 2.544 157 S HA 0.348 4.820 4.470 0.004 0.000 0.290 157 S C 1.406 176.007 174.600 0.001 0.000 1.276 157 S CA 0.794 58.991 58.200 -0.005 0.000 1.075 157 S CB -0.123 63.073 63.200 -0.006 0.000 0.849 157 S HN 1.834 nan 8.310 nan 0.000 0.494 158 G N 2.939 111.748 108.800 0.015 0.000 2.184 158 G HA2 -0.164 3.798 3.960 0.004 0.000 0.264 158 G HA3 -0.164 3.798 3.960 0.004 0.000 0.264 158 G C 0.231 175.138 174.900 0.011 0.000 0.975 158 G CA 0.194 45.303 45.100 0.015 0.000 0.642 158 G HN 1.439 nan 8.290 nan 0.000 0.536 159 A N -0.186 122.638 122.820 0.007 0.000 2.310 159 A HA 0.737 5.059 4.320 0.004 0.000 0.299 159 A C 0.369 177.940 177.584 -0.022 0.000 1.147 159 A CA -0.031 52.001 52.037 -0.008 0.000 0.818 159 A CB 1.415 20.405 19.000 -0.017 0.000 1.096 159 A HN 1.065 nan 8.150 nan 0.000 0.495 160 V N 3.539 123.425 119.914 -0.047 0.000 2.408 160 V HA 0.255 4.378 4.120 0.004 0.000 0.267 160 V C 0.055 176.041 176.094 -0.180 0.000 1.047 160 V CA -0.168 62.075 62.300 -0.096 0.000 0.937 160 V CB 0.902 32.690 31.823 -0.059 0.000 0.999 160 V HN 0.594 nan 8.190 nan 0.000 0.472 161 V N 6.056 125.734 119.914 -0.393 0.000 2.472 161 V HA 0.457 4.579 4.120 0.004 0.000 0.290 161 V C 0.091 175.850 176.094 -0.557 0.000 1.037 161 V CA -0.928 61.059 62.300 -0.522 0.000 0.908 161 V CB 1.715 33.005 31.823 -0.888 0.000 0.985 161 V HN 0.796 nan 8.190 nan 0.000 0.454 162 K N 3.041 123.230 120.400 -0.352 0.000 2.244 162 K HA 0.787 5.109 4.320 0.004 0.000 0.260 162 K C -1.426 174.975 176.600 -0.332 0.000 0.951 162 K CA -0.627 55.483 56.287 -0.296 0.000 0.826 162 K CB 2.319 34.719 32.500 -0.166 0.000 1.108 162 K HN 0.438 nan 8.250 nan 0.000 0.433 163 V N 1.822 121.451 119.914 -0.475 0.000 2.656 163 V HA 0.421 4.543 4.120 0.004 0.000 0.307 163 V C -0.574 175.237 176.094 -0.472 0.000 1.051 163 V CA -0.755 61.228 62.300 -0.528 0.000 0.893 163 V CB 2.204 33.491 31.823 -0.892 0.000 0.999 163 V HN 0.789 nan 8.190 nan 0.000 0.426 164 T N 3.425 117.840 114.554 -0.231 0.000 2.848 164 T HA 0.678 5.031 4.350 0.004 0.000 0.285 164 T C -0.755 173.933 174.700 -0.019 0.000 0.995 164 T CA -0.430 61.600 62.100 -0.116 0.000 0.970 164 T CB 1.748 70.578 68.868 -0.064 0.000 0.976 164 T HN 0.379 nan 8.240 nan 0.000 0.441 165 V N 4.537 124.489 119.914 0.063 0.000 2.656 165 V HA 0.607 4.730 4.120 0.004 0.000 0.307 165 V C -0.595 175.587 176.094 0.146 0.000 1.051 165 V CA -0.814 61.591 62.300 0.176 0.000 0.893 165 V CB 1.844 33.892 31.823 0.375 0.000 0.999 165 V HN 0.799 nan 8.190 nan 0.000 0.426 166 I N 4.298 124.906 120.570 0.063 0.000 2.498 166 I HA 0.438 4.610 4.170 0.004 0.000 0.290 166 I C -1.584 174.443 176.117 -0.151 0.000 1.032 166 I CA -0.784 60.479 61.300 -0.060 0.000 1.073 166 I CB 2.139 40.100 38.000 -0.065 0.000 1.251 166 I HN 0.627 nan 8.210 nan 0.000 0.426 167 Y N 5.092 125.052 120.300 -0.567 0.000 2.328 167 Y HA 0.378 4.929 4.550 0.003 0.000 0.333 167 Y C -0.747 174.942 175.900 -0.351 0.000 0.958 167 Y CA -0.942 56.808 58.100 -0.583 0.000 1.167 167 Y CB 1.337 39.077 38.460 -1.200 0.000 1.151 167 Y HN 0.536 nan 8.280 nan 0.000 0.470 168 D N 3.186 123.155 120.400 -0.718 0.000 2.359 168 D HA 0.175 4.818 4.640 0.004 0.000 0.230 168 D C 0.869 176.777 176.300 -0.653 0.000 1.118 168 D CA 0.180 53.883 54.000 -0.495 0.000 0.844 168 D CB 1.318 41.929 40.800 -0.314 0.000 1.059 168 D HN 0.577 nan 8.370 nan 0.000 0.493 169 S N 2.152 117.634 115.700 -0.364 0.000 2.359 169 S HA -0.215 4.257 4.470 0.004 0.000 0.224 169 S C 1.868 176.383 174.600 -0.142 0.000 1.035 169 S CA 1.134 59.228 58.200 -0.177 0.000 1.018 169 S CB -0.421 62.808 63.200 0.048 0.000 0.876 169 S HN 0.383 nan 8.310 nan 0.000 0.448 170 S N 2.074 117.703 115.700 -0.118 0.000 2.359 170 S HA -0.125 4.348 4.470 0.004 0.000 0.223 170 S C 2.263 176.803 174.600 -0.100 0.000 1.039 170 S CA 2.007 60.157 58.200 -0.083 0.000 1.042 170 S CB -1.066 62.092 63.200 -0.070 0.000 0.915 170 S HN 0.952 nan 8.310 nan 0.000 0.439 171 T N -1.222 113.245 114.554 -0.144 0.000 3.100 171 T HA 0.248 4.601 4.350 0.004 0.000 0.253 171 T C 0.460 175.067 174.700 -0.156 0.000 1.118 171 T CA 0.194 62.217 62.100 -0.128 0.000 1.058 171 T CB -0.392 68.404 68.868 -0.121 0.000 0.953 171 T HN 0.403 nan 8.240 nan 0.000 0.515 172 K N 0.888 121.134 120.400 -0.257 0.000 3.088 172 K HA -0.132 4.191 4.320 0.004 0.000 0.273 172 K C -0.584 175.867 176.600 -0.248 0.000 1.111 172 K CA 0.774 56.907 56.287 -0.256 0.000 0.803 172 K CB -2.457 30.043 32.500 0.000 0.000 1.226 172 K HN 0.457 nan 8.250 nan 0.000 0.485 173 T N 1.291 115.631 114.554 -0.357 0.000 2.771 173 T HA 0.393 4.745 4.350 0.004 0.000 0.291 173 T C -0.257 174.348 174.700 -0.158 0.000 0.954 173 T CA -0.619 61.374 62.100 -0.178 0.000 1.045 173 T CB 1.106 69.893 68.868 -0.136 0.000 0.917 173 T HN 0.177 nan 8.240 nan 0.000 0.484 174 L N 4.835 126.109 121.223 0.086 0.000 2.277 174 L HA 0.530 4.872 4.340 0.004 0.000 0.284 174 L C 0.014 176.952 176.870 0.113 0.000 1.028 174 L CA -0.153 54.811 54.840 0.207 0.000 0.835 174 L CB 0.601 42.858 42.059 0.331 0.000 1.215 174 L HN 0.679 nan 8.230 nan 0.000 0.425 175 S N 3.855 119.598 115.700 0.071 0.000 2.501 175 S HA 0.898 5.370 4.470 0.004 0.000 0.301 175 S C -0.633 174.019 174.600 0.086 0.000 1.096 175 S CA -0.777 57.458 58.200 0.058 0.000 1.063 175 S CB 1.931 65.139 63.200 0.014 0.000 1.042 175 S HN 0.345 nan 8.310 nan 0.000 0.494 176 V N 1.251 121.215 119.914 0.085 0.000 2.656 176 V HA 0.853 4.975 4.120 0.004 0.000 0.307 176 V C -0.194 175.936 176.094 0.059 0.000 1.051 176 V CA -0.709 61.649 62.300 0.096 0.000 0.893 176 V CB 1.636 33.537 31.823 0.130 0.000 0.999 176 V HN 1.234 nan 8.190 nan 0.000 0.426 177 A N 4.098 126.941 122.820 0.039 0.000 2.335 177 A HA 0.849 5.171 4.320 0.004 0.000 0.304 177 A C -1.036 176.548 177.584 -0.000 0.000 1.118 177 A CA -0.518 51.530 52.037 0.018 0.000 0.757 177 A CB 1.562 20.563 19.000 0.001 0.000 1.188 177 A HN 0.684 nan 8.150 nan 0.000 0.460 178 V N 2.623 122.548 119.914 0.018 0.000 2.357 178 V HA 0.419 4.542 4.120 0.004 0.000 0.284 178 V C 0.094 176.205 176.094 0.030 0.000 1.018 178 V CA -0.318 61.982 62.300 0.001 0.000 0.841 178 V CB 1.601 33.425 31.823 0.002 0.000 0.991 178 V HN 0.872 nan 8.190 nan 0.000 0.437 179 T N 5.282 119.826 114.554 -0.017 0.000 2.738 179 T HA 0.307 4.659 4.350 0.004 0.000 0.298 179 T C 0.287 175.004 174.700 0.028 0.000 0.962 179 T CA -0.374 61.730 62.100 0.006 0.000 0.972 179 T CB 0.027 68.876 68.868 -0.031 0.000 0.928 179 T HN 0.578 nan 8.240 nan 0.000 0.474 180 N N 2.236 120.995 118.700 0.098 0.000 2.381 180 N HA 0.043 4.785 4.740 0.004 0.000 0.254 180 N C 1.180 176.712 175.510 0.035 0.000 1.264 180 N CA -0.347 52.771 53.050 0.113 0.000 0.942 180 N CB 0.847 39.429 38.487 0.157 0.000 1.190 180 N HN 0.601 nan 8.380 nan 0.000 0.495 181 D N 0.357 120.767 120.400 0.016 0.000 2.123 181 D HA -0.172 4.470 4.640 0.004 0.000 0.196 181 D C 1.285 177.585 176.300 -0.000 0.000 0.992 181 D CA 1.440 55.437 54.000 -0.006 0.000 0.833 181 D CB -0.119 40.673 40.800 -0.014 0.000 0.954 181 D HN 0.731 nan 8.370 nan 0.000 0.455 182 N N -1.802 116.902 118.700 0.007 0.000 2.571 182 N HA 0.005 4.748 4.740 0.004 0.000 0.189 182 N C 1.359 176.876 175.510 0.013 0.000 1.154 182 N CA 0.683 53.738 53.050 0.007 0.000 0.907 182 N CB 0.385 38.876 38.487 0.006 0.000 0.977 182 N HN 0.269 nan 8.380 nan 0.000 0.449 183 G N 0.238 109.048 108.800 0.017 0.000 2.254 183 G HA2 -0.236 3.727 3.960 0.004 0.000 0.225 183 G HA3 -0.236 3.727 3.960 0.004 0.000 0.225 183 G C -0.504 174.413 174.900 0.030 0.000 1.003 183 G CA 0.047 45.158 45.100 0.017 0.000 0.622 183 G HN 0.437 nan 8.290 nan 0.000 0.507 184 D N 1.395 121.821 120.400 0.043 0.000 2.399 184 D HA 0.485 5.128 4.640 0.004 0.000 0.241 184 D C 1.120 177.469 176.300 0.080 0.000 1.133 184 D CA 0.706 54.742 54.000 0.060 0.000 0.890 184 D CB 1.215 42.058 40.800 0.071 0.000 1.201 184 D HN 0.810 nan 8.370 nan 0.000 0.432 185 I N -2.169 118.446 120.570 0.076 0.000 2.648 185 I HA 0.544 4.716 4.170 0.004 0.000 0.304 185 I C -0.374 175.807 176.117 0.106 0.000 1.009 185 I CA -0.582 60.767 61.300 0.081 0.000 1.114 185 I CB 2.186 40.214 38.000 0.048 0.000 1.293 185 I HN -0.043 nan 8.210 nan 0.000 0.449 186 T N 2.822 117.446 114.554 0.118 0.000 2.848 186 T HA 0.624 4.976 4.350 0.004 0.000 0.285 186 T C -0.263 174.483 174.700 0.076 0.000 0.995 186 T CA -0.566 61.609 62.100 0.126 0.000 0.970 186 T CB 1.731 70.718 68.868 0.197 0.000 0.976 186 T HN 0.922 nan 8.240 nan 0.000 0.441 187 T N 0.529 115.123 114.554 0.067 0.000 2.916 187 T HA 0.865 5.217 4.350 0.004 0.000 0.292 187 T C -0.782 173.948 174.700 0.050 0.000 1.055 187 T CA -0.883 61.247 62.100 0.050 0.000 1.009 187 T CB 1.677 70.569 68.868 0.040 0.000 1.118 187 T HN 0.666 nan 8.240 nan 0.000 0.497 188 I N 0.508 121.105 120.570 0.045 0.000 2.787 188 I HA 0.681 4.853 4.170 0.004 0.000 0.294 188 I C -1.742 174.404 176.117 0.048 0.000 1.365 188 I CA -0.829 60.498 61.300 0.044 0.000 1.029 188 I CB 1.733 39.756 38.000 0.038 0.000 1.313 188 I HN 1.210 nan 8.210 nan 0.000 0.431 189 A N 5.208 128.054 122.820 0.044 0.000 2.539 189 A HA 0.873 5.195 4.320 0.004 0.000 0.296 189 A C -1.514 176.096 177.584 0.044 0.000 1.073 189 A CA -0.444 51.621 52.037 0.046 0.000 0.700 189 A CB 2.123 21.139 19.000 0.027 0.000 1.296 189 A HN 0.616 nan 8.150 nan 0.000 0.405 190 Q N 0.409 120.242 119.800 0.055 0.000 2.386 190 Q HA 0.522 4.864 4.340 0.004 0.000 0.274 190 Q C -2.009 174.028 176.000 0.061 0.000 1.011 190 Q CA -0.420 55.413 55.803 0.051 0.000 0.867 190 Q CB 2.043 30.815 28.738 0.057 0.000 1.409 190 Q HN 0.796 nan 8.270 nan 0.000 0.395 191 V N 3.573 123.512 119.914 0.041 0.000 2.508 191 V HA 0.537 4.659 4.120 0.004 0.000 0.281 191 V C -0.512 175.627 176.094 0.074 0.000 1.041 191 V CA -0.168 62.158 62.300 0.044 0.000 1.016 191 V CB 1.039 32.870 31.823 0.013 0.000 0.984 191 V HN 0.607 nan 8.190 nan 0.000 0.478 192 V N 4.004 124.003 119.914 0.141 0.000 2.612 192 V HA 0.322 4.444 4.120 0.004 0.000 0.301 192 V C -0.475 175.726 176.094 0.179 0.000 1.059 192 V CA -0.765 61.616 62.300 0.136 0.000 0.886 192 V CB 2.034 33.941 31.823 0.140 0.000 1.007 192 V HN 0.820 nan 8.190 nan 0.000 0.426 193 D N 4.323 124.771 120.400 0.080 0.000 2.453 193 D HA 0.274 4.916 4.640 0.004 0.000 0.223 193 D C 1.158 177.458 176.300 -0.001 0.000 1.183 193 D CA -0.057 53.974 54.000 0.051 0.000 0.933 193 D CB 1.047 41.836 40.800 -0.018 0.000 1.038 193 D HN 0.501 nan 8.370 nan 0.000 0.513 194 L N 2.915 124.152 121.223 0.023 0.000 2.131 194 L HA -0.155 4.187 4.340 0.004 0.000 0.210 194 L C 2.407 179.207 176.870 -0.117 0.000 1.092 194 L CA 0.840 55.658 54.840 -0.037 0.000 0.759 194 L CB -0.262 41.767 42.059 -0.051 0.000 0.903 194 L HN 0.336 nan 8.230 nan 0.000 0.435 195 K N 0.617 120.828 120.400 -0.315 0.000 2.057 195 K HA -0.171 4.151 4.320 0.004 0.000 0.207 195 K C 2.120 178.351 176.600 -0.615 0.000 1.049 195 K CA 1.463 57.196 56.287 -0.923 0.000 0.931 195 K CB -0.044 31.960 32.500 -0.827 0.000 0.714 195 K HN 0.284 nan 8.250 nan 0.000 0.440 196 A N 0.587 123.224 122.820 -0.305 0.000 2.016 196 A HA -0.032 4.291 4.320 0.004 0.000 0.217 196 A C 1.643 179.186 177.584 -0.067 0.000 1.162 196 A CA 0.951 52.885 52.037 -0.173 0.000 0.662 196 A CB -0.004 18.923 19.000 -0.123 0.000 0.812 196 A HN 0.115 nan 8.150 nan 0.000 0.450 197 K N -0.952 119.427 120.400 -0.034 0.000 2.308 197 K HA 0.369 4.691 4.320 0.004 0.000 0.197 197 K C 0.206 176.910 176.600 0.173 0.000 1.049 197 K CA 0.382 56.691 56.287 0.037 0.000 0.991 197 K CB 0.019 32.518 32.500 -0.002 0.000 0.836 197 K HN 0.435 nan 8.250 nan 0.000 0.500 198 L N 1.477 122.795 121.223 0.158 0.000 2.309 198 L HA 0.418 4.760 4.340 0.004 0.000 0.261 198 L C -2.416 174.698 176.870 0.407 0.000 1.021 198 L CA -2.309 52.655 54.840 0.207 0.000 0.823 198 L CB 2.359 44.455 42.059 0.061 0.000 1.366 198 L HN -0.153 nan 8.230 nan 0.000 0.423 199 P HA 0.158 nan 4.420 nan 0.000 0.277 199 P C -0.278 177.062 177.300 0.065 0.000 1.271 199 P CA -0.339 62.917 63.100 0.260 0.000 0.795 199 P CB 0.885 32.630 31.700 0.075 0.000 1.101 200 E N -0.090 119.800 120.200 -0.515 0.000 2.110 200 E HA -0.142 4.210 4.350 0.004 0.000 0.193 200 E C 0.369 176.740 176.600 -0.381 0.000 0.988 200 E CA 1.207 57.013 56.400 -0.990 0.000 0.804 200 E CB -0.098 28.993 29.700 -1.016 0.000 0.745 200 E HN 0.357 nan 8.360 nan 0.000 0.458 201 R N 0.681 121.047 120.500 -0.225 0.000 2.343 201 R HA 0.331 4.673 4.340 0.004 0.000 0.320 201 R C -0.605 175.633 176.300 -0.102 0.000 0.956 201 R CA -0.453 55.574 56.100 -0.121 0.000 0.836 201 R CB 1.864 32.100 30.300 -0.107 0.000 1.151 201 R HN -0.059 nan 8.270 nan 0.000 0.450 202 V N -1.262 118.598 119.914 -0.091 0.000 3.158 202 V HA 0.652 4.775 4.120 0.004 0.000 0.311 202 V C -0.832 175.161 176.094 -0.169 0.000 1.181 202 V CA -1.157 61.038 62.300 -0.175 0.000 1.054 202 V CB 2.455 34.104 31.823 -0.289 0.000 1.085 202 V HN 0.582 nan 8.190 nan 0.000 0.446 203 K N 0.824 121.054 120.400 -0.283 0.000 2.316 203 K HA 0.669 4.992 4.320 0.004 0.000 0.251 203 K C -1.816 174.500 176.600 -0.473 0.000 0.934 203 K CA -0.310 55.840 56.287 -0.228 0.000 0.802 203 K CB 2.387 34.763 32.500 -0.207 0.000 1.171 203 K HN 0.614 nan 8.250 nan 0.000 0.426 204 F N 0.201 119.956 119.950 -0.326 0.000 2.458 204 F HA 0.635 5.165 4.527 0.004 0.000 0.330 204 F C 0.939 176.450 175.800 -0.482 0.000 1.082 204 F CA 0.031 57.764 58.000 -0.443 0.000 0.995 204 F CB 2.206 41.093 39.000 -0.188 0.000 1.170 204 F HN 0.670 nan 8.300 nan 0.000 0.478 205 G N 1.134 109.437 108.800 -0.828 0.000 2.489 205 G HA2 0.565 4.527 3.960 0.004 0.000 0.305 205 G HA3 0.565 4.527 3.960 0.004 0.000 0.305 205 G C -2.276 172.044 174.900 -0.967 0.000 1.311 205 G CA -0.736 43.845 45.100 -0.866 0.000 0.813 205 G HN 0.284 nan 8.290 nan 0.000 0.480 206 F N 0.043 119.902 119.950 -0.152 0.000 2.563 206 F HA 0.836 5.365 4.527 0.004 0.000 0.316 206 F C 0.460 176.318 175.800 0.097 0.000 1.076 206 F CA -0.767 57.219 58.000 -0.023 0.000 0.921 206 F CB 2.719 41.555 39.000 -0.273 0.000 1.209 206 F HN 0.538 nan 8.300 nan 0.000 0.462 207 S N 1.366 117.153 115.700 0.145 0.000 2.546 207 S HA 0.949 5.421 4.470 0.004 0.000 0.274 207 S C -1.443 173.040 174.600 -0.196 0.000 1.121 207 S CA -0.267 57.862 58.200 -0.119 0.000 0.887 207 S CB 1.566 64.483 63.200 -0.472 0.000 1.094 207 S HN 1.108 nan 8.310 nan 0.000 0.474 208 A N 1.818 124.482 122.820 -0.261 0.000 2.606 208 A HA 0.940 5.262 4.320 0.004 0.000 0.293 208 A C -0.551 176.812 177.584 -0.368 0.000 1.082 208 A CA -0.243 51.540 52.037 -0.423 0.000 0.685 208 A CB 1.358 19.966 19.000 -0.654 0.000 1.284 208 A HN 1.805 nan 8.150 nan 0.000 0.408 209 S N -0.707 114.762 115.700 -0.385 0.000 2.688 209 S HA 0.956 5.428 4.470 0.004 0.000 0.275 209 S C -0.197 174.340 174.600 -0.106 0.000 1.175 209 S CA -0.157 57.920 58.200 -0.206 0.000 0.818 209 S CB 1.150 64.251 63.200 -0.165 0.000 1.157 209 S HN 2.423 nan 8.310 nan 0.000 0.482 210 G N -0.108 108.654 108.800 -0.064 0.000 2.687 210 G HA2 0.721 4.684 3.960 0.004 0.000 0.291 210 G HA3 0.721 4.684 3.960 0.004 0.000 0.291 210 G C -0.596 174.259 174.900 -0.075 0.000 1.420 210 G CA -0.090 44.986 45.100 -0.039 0.000 0.796 210 G HN 1.518 nan 8.290 nan 0.000 0.485 211 S N -1.225 114.420 115.700 -0.092 0.000 2.894 211 S HA 0.547 5.019 4.470 0.004 0.000 0.298 211 S C 1.340 175.889 174.600 -0.085 0.000 1.054 211 S CA -0.434 57.713 58.200 -0.088 0.000 0.903 211 S CB 0.701 63.837 63.200 -0.107 0.000 1.356 211 S HN 0.582 nan 8.310 nan 0.000 0.626 212 L N 0.273 121.465 121.223 -0.051 0.000 2.023 212 L HA 0.227 4.569 4.340 0.004 0.000 0.205 212 L C 2.211 179.106 176.870 0.042 0.000 1.073 212 L CA 1.710 56.541 54.840 -0.015 0.000 0.745 212 L CB -0.837 41.227 42.059 0.009 0.000 0.900 212 L HN 0.913 nan 8.230 nan 0.000 0.435 213 G N -1.438 107.398 108.800 0.060 0.000 2.986 213 G HA2 0.133 4.096 3.960 0.004 0.000 0.213 213 G HA3 0.133 4.096 3.960 0.004 0.000 0.213 213 G C 0.565 175.555 174.900 0.151 0.000 1.156 213 G CA 0.400 45.604 45.100 0.172 0.000 0.763 213 G HN 0.430 nan 8.290 nan 0.000 0.547 214 G N 0.463 109.263 108.800 -0.001 0.000 2.468 214 G HA2 0.640 4.602 3.960 0.004 0.000 0.315 214 G HA3 0.640 4.602 3.960 0.004 0.000 0.315 214 G C -0.525 174.337 174.900 -0.063 0.000 1.203 214 G CA -0.663 44.419 45.100 -0.031 0.000 0.962 214 G HN 0.236 nan 8.290 nan 0.000 0.476 215 R N 1.362 121.837 120.500 -0.042 0.000 2.680 215 R HA 0.612 4.954 4.340 0.004 0.000 0.269 215 R C -0.910 175.361 176.300 -0.047 0.000 1.026 215 R CA -0.913 55.120 56.100 -0.112 0.000 0.889 215 R CB 2.482 32.539 30.300 -0.405 0.000 1.241 215 R HN 0.780 nan 8.270 nan 0.000 0.463 216 Q N 1.053 120.791 119.800 -0.103 0.000 2.756 216 Q HA 0.399 4.742 4.340 0.004 0.000 0.295 216 Q C -1.364 174.444 176.000 -0.320 0.000 0.903 216 Q CA -0.943 54.749 55.803 -0.184 0.000 0.768 216 Q CB 1.143 29.750 28.738 -0.218 0.000 1.472 216 Q HN 0.495 nan 8.270 nan 0.000 0.416 217 I N 1.881 122.301 120.570 -0.249 0.000 2.416 217 I HA 0.226 4.398 4.170 0.004 0.000 0.288 217 I C -0.752 175.198 176.117 -0.279 0.000 1.051 217 I CA -0.296 60.899 61.300 -0.177 0.000 1.375 217 I CB 0.373 38.336 38.000 -0.060 0.000 1.407 217 I HN 0.512 nan 8.210 nan 0.000 0.516 218 H N 6.706 125.784 119.070 0.013 0.000 2.685 218 H HA 0.561 5.119 4.556 0.004 0.000 0.307 218 H C -0.898 174.430 175.328 0.000 0.000 1.017 218 H CA -0.459 55.591 56.048 0.004 0.000 1.237 218 H CB 0.935 30.677 29.762 -0.032 0.000 1.409 218 H HN 0.374 nan 8.280 nan 0.000 0.488 219 L N 3.896 125.196 121.223 0.128 0.000 2.346 219 L HA 0.470 4.812 4.340 0.004 0.000 0.276 219 L C -0.626 176.293 176.870 0.081 0.000 1.006 219 L CA -0.984 53.912 54.840 0.093 0.000 0.817 219 L CB 1.951 44.069 42.059 0.099 0.000 1.272 219 L HN 0.507 nan 8.230 nan 0.000 0.421 220 I N 2.700 123.277 120.570 0.011 0.000 2.355 220 I HA 0.333 4.505 4.170 0.004 0.000 0.288 220 I C 0.819 177.057 176.117 0.202 0.000 0.999 220 I CA -0.109 61.162 61.300 -0.049 0.000 1.163 220 I CB 1.542 39.314 38.000 -0.381 0.000 1.316 220 I HN 0.714 nan 8.210 nan 0.000 0.454 221 R N 3.051 123.689 120.500 0.229 0.000 2.128 221 R HA 0.121 4.463 4.340 0.004 0.000 0.211 221 R C 0.388 176.861 176.300 0.289 0.000 1.067 221 R CA 0.517 56.767 56.100 0.249 0.000 1.010 221 R CB 0.318 30.704 30.300 0.144 0.000 0.922 221 R HN 0.779 nan 8.270 nan 0.000 0.457 222 S N -1.736 114.172 115.700 0.346 0.000 2.625 222 S HA 0.526 4.999 4.470 0.004 0.000 0.271 222 S C -2.106 172.883 174.600 0.649 0.000 1.161 222 S CA -0.965 57.449 58.200 0.356 0.000 0.820 222 S CB 2.145 65.471 63.200 0.210 0.000 1.137 222 S HN 0.270 nan 8.310 nan 0.000 0.470 223 W N 1.792 123.360 121.300 0.447 0.000 4.117 223 W HA 0.568 5.232 4.660 0.007 0.000 0.297 223 W C -1.546 175.242 176.519 0.449 0.000 1.208 223 W CA -0.284 57.410 57.345 0.582 0.000 1.327 223 W CB 1.043 31.027 29.460 0.874 0.000 1.178 223 W HN 1.214 nan 8.180 nan 0.000 0.457 224 S N 4.583 120.484 115.700 0.335 0.000 2.532 224 S HA 0.901 5.373 4.470 0.004 0.000 0.301 224 S C -1.423 172.991 174.600 -0.309 0.000 1.083 224 S CA -0.586 57.556 58.200 -0.097 0.000 1.025 224 S CB 2.678 65.855 63.200 -0.038 0.000 1.056 224 S HN 0.667 nan 8.310 nan 0.000 0.494 225 F N 0.713 120.067 119.950 -0.994 0.000 2.608 225 F HA 0.674 5.202 4.527 0.002 0.000 0.309 225 F C -1.329 173.974 175.800 -0.828 0.000 1.103 225 F CA -0.046 57.324 58.000 -1.050 0.000 0.954 225 F CB 2.173 40.042 39.000 -1.885 0.000 1.267 225 F HN 0.731 nan 8.300 nan 0.000 0.444 226 T N 3.411 117.275 114.554 -1.150 0.000 3.109 226 T HA 0.510 4.862 4.350 0.004 0.000 0.311 226 T C -1.346 172.874 174.700 -0.800 0.000 1.011 226 T CA -0.805 60.859 62.100 -0.728 0.000 1.026 226 T CB 1.315 69.958 68.868 -0.376 0.000 1.047 226 T HN 0.696 nan 8.240 nan 0.000 0.448 227 S N 1.879 117.292 115.700 -0.478 0.000 2.513 227 S HA 0.861 5.333 4.470 0.004 0.000 0.299 227 S C -0.717 173.880 174.600 -0.005 0.000 1.087 227 S CA -0.734 57.370 58.200 -0.159 0.000 1.012 227 S CB 1.973 65.220 63.200 0.078 0.000 1.044 227 S HN 0.484 nan 8.310 nan 0.000 0.485 228 T N 3.124 117.707 114.554 0.048 0.000 2.881 228 T HA 0.501 4.854 4.350 0.004 0.000 0.291 228 T C -1.362 173.394 174.700 0.094 0.000 0.990 228 T CA -0.438 61.693 62.100 0.052 0.000 0.976 228 T CB 1.084 69.960 68.868 0.015 0.000 0.970 228 T HN 0.682 nan 8.240 nan 0.000 0.438 229 L N 5.136 126.418 121.223 0.098 0.000 2.305 229 L HA 0.633 4.975 4.340 0.004 0.000 0.284 229 L C -0.700 176.219 176.870 0.081 0.000 1.013 229 L CA -0.624 54.284 54.840 0.113 0.000 0.819 229 L CB 0.566 42.703 42.059 0.129 0.000 1.227 229 L HN 0.640 nan 8.230 nan 0.000 0.417 230 I N 4.497 125.113 120.570 0.077 0.000 2.452 230 I HA 0.128 4.300 4.170 0.004 0.000 0.287 230 I C 0.453 176.606 176.117 0.060 0.000 1.079 230 I CA 0.001 61.335 61.300 0.057 0.000 1.387 230 I CB 0.866 38.895 38.000 0.048 0.000 1.404 230 I HN 0.736 nan 8.210 nan 0.000 0.522 231 T N 1.325 115.908 114.554 0.049 0.000 3.465 231 T HA 0.392 4.745 4.350 0.004 0.000 0.323 231 T C -0.091 174.632 174.700 0.038 0.000 1.774 231 T CA -0.547 61.581 62.100 0.046 0.000 1.348 231 T CB 0.244 69.135 68.868 0.039 0.000 1.147 231 T HN 0.734 nan 8.240 nan 0.000 0.778 232 T N 0.000 114.578 114.554 0.040 0.000 3.816 232 T HA 0.000 4.352 4.350 0.004 0.000 0.228 232 T CA 0.000 62.120 62.100 0.033 0.000 1.349 232 T CB 0.000 68.883 68.868 0.026 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658