REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1v6j_1_B DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 E N 1.316 121.539 120.200 0.038 0.000 2.044 2 E HA 0.509 4.860 4.350 0.002 0.000 0.282 2 E C -0.722 175.908 176.600 0.050 0.000 1.031 2 E CA 0.038 56.464 56.400 0.044 0.000 0.824 2 E CB 0.605 30.337 29.700 0.053 0.000 1.076 2 E HN 0.518 nan 8.360 nan 0.000 0.395 3 T N 3.475 118.051 114.554 0.038 0.000 2.807 3 T HA 0.362 4.714 4.350 0.002 0.000 0.279 3 T C -0.764 173.962 174.700 0.042 0.000 0.993 3 T CA -0.541 61.577 62.100 0.029 0.000 0.970 3 T CB 1.413 70.280 68.868 -0.002 0.000 0.950 3 T HN 0.188 nan 8.240 nan 0.000 0.441 4 V N 2.871 122.821 119.914 0.060 0.000 2.459 4 V HA 0.798 4.919 4.120 0.002 0.000 0.295 4 V C -0.098 176.016 176.094 0.034 0.000 1.029 4 V CA -0.529 61.833 62.300 0.103 0.000 0.874 4 V CB 1.751 33.694 31.823 0.201 0.000 0.985 4 V HN 0.894 nan 8.190 nan 0.000 0.438 5 S N 4.813 120.516 115.700 0.004 0.000 2.533 5 S HA 0.895 5.366 4.470 0.002 0.000 0.271 5 S C -1.267 173.269 174.600 -0.106 0.000 1.143 5 S CA -0.521 57.592 58.200 -0.146 0.000 0.891 5 S CB 1.310 64.417 63.200 -0.154 0.000 1.105 5 S HN 0.786 nan 8.310 nan 0.000 0.468 6 F N 1.642 121.407 119.950 -0.308 0.000 2.662 6 F HA 0.842 5.370 4.527 0.002 0.000 0.312 6 F C -1.021 174.469 175.800 -0.518 0.000 1.113 6 F CA -1.000 56.714 58.000 -0.478 0.000 0.951 6 F CB 1.273 39.852 39.000 -0.702 0.000 1.344 6 F HN 0.560 nan 8.300 nan 0.000 0.462 7 N N 0.610 119.091 118.700 -0.365 0.000 2.503 7 N HA 0.553 5.294 4.740 0.002 0.000 0.287 7 N C -2.433 172.820 175.510 -0.428 0.000 1.096 7 N CA -0.406 52.462 53.050 -0.303 0.000 0.936 7 N CB 1.296 39.675 38.487 -0.179 0.000 1.570 7 N HN 0.600 nan 8.380 nan 0.000 0.504 8 F N 2.485 122.493 119.950 0.097 0.000 2.445 8 F HA 0.472 5.000 4.527 0.002 0.000 0.348 8 F C 1.164 176.861 175.800 -0.171 0.000 1.125 8 F CA -0.870 57.076 58.000 -0.091 0.000 0.983 8 F CB 1.536 40.429 39.000 -0.178 0.000 1.198 8 F HN 0.483 nan 8.300 nan 0.000 0.436 9 N N 0.849 119.550 118.700 0.001 0.000 2.392 9 N HA 0.014 4.756 4.740 0.002 0.000 0.177 9 N C -0.083 175.372 175.510 -0.092 0.000 1.066 9 N CA 0.424 53.463 53.050 -0.018 0.000 0.895 9 N CB 0.526 39.014 38.487 0.001 0.000 0.988 9 N HN 0.556 nan 8.380 nan 0.000 0.457 10 S N -0.749 114.831 115.700 -0.201 0.000 2.565 10 S HA 0.637 5.109 4.470 0.002 0.000 0.269 10 S C -1.231 173.145 174.600 -0.372 0.000 1.153 10 S CA -0.901 57.169 58.200 -0.215 0.000 0.835 10 S CB 1.182 64.367 63.200 -0.026 0.000 1.122 10 S HN -0.060 nan 8.310 nan 0.000 0.462 11 F N 1.178 121.206 119.950 0.130 0.000 2.556 11 F HA 0.847 5.375 4.527 0.002 0.000 0.327 11 F C 0.503 176.363 175.800 0.099 0.000 1.059 11 F CA -0.352 57.701 58.000 0.088 0.000 0.953 11 F CB 2.426 41.469 39.000 0.072 0.000 1.227 11 F HN 0.902 nan 8.300 nan 0.000 0.478 12 S N -0.375 115.513 115.700 0.314 0.000 2.626 12 S HA 0.343 4.814 4.470 0.002 0.000 0.275 12 S C -1.325 173.413 174.600 0.229 0.000 1.175 12 S CA -1.200 57.126 58.200 0.209 0.000 0.982 12 S CB 0.988 64.276 63.200 0.147 0.000 1.093 12 S HN 0.686 nan 8.310 nan 0.000 0.472 13 E N 1.519 121.830 120.200 0.185 0.000 2.465 13 E HA 0.411 4.762 4.350 0.002 0.000 0.260 13 E C 1.076 177.777 176.600 0.169 0.000 0.980 13 E CA 0.095 56.626 56.400 0.218 0.000 0.927 13 E CB -0.143 29.590 29.700 0.054 0.000 0.934 13 E HN 1.563 nan 8.360 nan 0.000 0.459 14 G N 3.396 112.307 108.800 0.184 0.000 2.284 14 G HA2 -0.279 3.683 3.960 0.002 0.000 0.201 14 G HA3 -0.279 3.683 3.960 0.002 0.000 0.201 14 G C 0.054 175.003 174.900 0.082 0.000 0.998 14 G CA -0.090 45.074 45.100 0.106 0.000 0.651 14 G HN 0.701 nan 8.290 nan 0.000 0.489 15 N N 2.230 120.989 118.700 0.097 0.000 2.416 15 N HA 0.342 5.083 4.740 0.002 0.000 0.265 15 N C -0.427 175.080 175.510 -0.006 0.000 1.195 15 N CA -0.944 52.146 53.050 0.066 0.000 0.943 15 N CB 1.171 39.722 38.487 0.106 0.000 1.115 15 N HN 0.103 nan 8.380 nan 0.000 0.481 16 P HA -0.116 nan 4.420 nan 0.000 0.231 16 P C 0.460 177.687 177.300 -0.121 0.000 1.158 16 P CA 0.667 63.729 63.100 -0.062 0.000 0.763 16 P CB 0.208 31.884 31.700 -0.040 0.000 0.805 17 A N -0.608 122.158 122.820 -0.090 0.000 2.169 17 A HA 0.160 4.481 4.320 0.002 0.000 0.212 17 A C 1.261 178.693 177.584 -0.253 0.000 1.153 17 A CA 0.302 52.247 52.037 -0.152 0.000 0.756 17 A CB -0.372 18.682 19.000 0.090 0.000 0.813 17 A HN 0.181 nan 8.150 nan 0.000 0.471 18 I N 0.384 120.792 120.570 -0.271 0.000 2.465 18 I HA 0.202 4.373 4.170 0.002 0.000 0.291 18 I C -0.979 174.775 176.117 -0.604 0.000 1.014 18 I CA -0.517 60.516 61.300 -0.446 0.000 1.093 18 I CB 1.998 39.661 38.000 -0.562 0.000 1.267 18 I HN 0.161 nan 8.210 nan 0.000 0.431 19 N N 5.670 124.053 118.700 -0.528 0.000 2.419 19 N HA 0.473 5.215 4.740 0.002 0.000 0.277 19 N C -1.422 173.820 175.510 -0.447 0.000 1.006 19 N CA -0.529 52.273 53.050 -0.413 0.000 0.923 19 N CB 1.249 39.601 38.487 -0.226 0.000 1.140 19 N HN 0.239 nan 8.380 nan 0.000 0.488 20 F N 1.511 121.424 119.950 -0.062 0.000 2.443 20 F HA 0.382 4.911 4.527 0.002 0.000 0.335 20 F C 0.404 176.173 175.800 -0.052 0.000 1.104 20 F CA -0.558 57.404 58.000 -0.063 0.000 1.013 20 F CB 1.427 40.388 39.000 -0.065 0.000 1.136 20 F HN 0.213 nan 8.300 nan 0.000 0.470 21 Q N 1.315 121.206 119.800 0.151 0.000 2.372 21 Q HA 0.644 4.986 4.340 0.002 0.000 0.273 21 Q C 0.190 176.206 176.000 0.028 0.000 1.078 21 Q CA -0.748 55.090 55.803 0.058 0.000 0.806 21 Q CB 2.770 31.522 28.738 0.023 0.000 1.332 21 Q HN 0.937 nan 8.270 nan 0.000 0.435 22 G N 1.937 110.734 108.800 -0.004 0.000 2.553 22 G HA2 -0.241 3.720 3.960 0.002 0.000 0.242 22 G HA3 -0.241 3.720 3.960 0.002 0.000 0.242 22 G C -0.528 174.346 174.900 -0.043 0.000 1.277 22 G CA -0.198 44.882 45.100 -0.033 0.000 0.910 22 G HN 0.736 nan 8.290 nan 0.000 0.576 23 D N 0.894 121.257 120.400 -0.062 0.000 2.504 23 D HA 0.256 4.897 4.640 0.002 0.000 0.243 23 D C 1.346 177.588 176.300 -0.097 0.000 1.203 23 D CA 0.350 54.305 54.000 -0.075 0.000 0.847 23 D CB -0.135 40.620 40.800 -0.075 0.000 0.973 23 D HN 0.449 nan 8.370 nan 0.000 0.490 24 V N 0.483 120.332 119.914 -0.108 0.000 3.096 24 V HA 0.251 4.372 4.120 0.002 0.000 0.306 24 V C 0.917 176.840 176.094 -0.285 0.000 1.088 24 V CA 0.138 62.331 62.300 -0.179 0.000 1.129 24 V CB 1.388 33.108 31.823 -0.172 0.000 1.014 24 V HN 0.249 nan 8.190 nan 0.000 0.486 25 T N 2.161 116.520 114.554 -0.326 0.000 3.435 25 T HA 0.381 4.732 4.350 0.002 0.000 0.344 25 T C -1.280 173.259 174.700 -0.269 0.000 1.211 25 T CA -0.488 61.431 62.100 -0.302 0.000 1.104 25 T CB 1.231 69.998 68.868 -0.168 0.000 1.196 25 T HN 0.409 nan 8.240 nan 0.000 0.471 26 V N 6.500 126.247 119.914 -0.279 0.000 2.385 26 V HA 0.407 4.528 4.120 0.002 0.000 0.269 26 V C 0.759 176.823 176.094 -0.050 0.000 1.043 26 V CA -0.648 61.571 62.300 -0.135 0.000 0.906 26 V CB 0.638 32.410 31.823 -0.086 0.000 0.995 26 V HN 0.796 nan 8.190 nan 0.000 0.467 27 L N 3.936 125.155 121.223 -0.007 0.000 2.464 27 L HA 0.181 4.522 4.340 0.002 0.000 0.264 27 L C 1.857 178.744 176.870 0.029 0.000 1.199 27 L CA 0.021 54.866 54.840 0.008 0.000 0.818 27 L CB 0.982 43.053 42.059 0.021 0.000 1.102 27 L HN 0.839 nan 8.230 nan 0.000 0.473 28 S N 0.074 115.787 115.700 0.022 0.000 2.442 28 S HA -0.162 4.309 4.470 0.002 0.000 0.236 28 S C 1.202 175.825 174.600 0.038 0.000 1.007 28 S CA 1.023 59.239 58.200 0.028 0.000 0.965 28 S CB -0.532 62.679 63.200 0.019 0.000 0.773 28 S HN 0.864 nan 8.310 nan 0.000 0.504 29 N N 1.371 120.097 118.700 0.043 0.000 2.434 29 N HA 0.160 4.901 4.740 0.002 0.000 0.196 29 N C 1.226 176.776 175.510 0.068 0.000 1.183 29 N CA 0.715 53.794 53.050 0.048 0.000 0.849 29 N CB -0.511 38.002 38.487 0.043 0.000 0.992 29 N HN 0.612 nan 8.380 nan 0.000 0.460 30 G N -0.105 108.746 108.800 0.085 0.000 2.179 30 G HA2 -0.308 3.653 3.960 0.002 0.000 0.260 30 G HA3 -0.308 3.653 3.960 0.002 0.000 0.260 30 G C -0.216 174.807 174.900 0.205 0.000 0.977 30 G CA 0.104 45.278 45.100 0.123 0.000 0.641 30 G HN 0.571 nan 8.290 nan 0.000 0.533 31 N N -0.306 118.497 118.700 0.173 0.000 2.483 31 N HA 0.574 5.315 4.740 0.002 0.000 0.269 31 N C -0.172 175.442 175.510 0.174 0.000 1.209 31 N CA -0.427 52.752 53.050 0.216 0.000 0.969 31 N CB 0.962 39.528 38.487 0.131 0.000 1.173 31 N HN 0.189 nan 8.380 nan 0.000 0.475 32 I N 1.365 122.019 120.570 0.141 0.000 2.354 32 I HA 0.096 4.267 4.170 0.002 0.000 0.292 32 I C -0.108 175.989 176.117 -0.032 0.000 0.989 32 I CA -0.325 60.957 61.300 -0.029 0.000 1.188 32 I CB 1.513 39.374 38.000 -0.232 0.000 1.342 32 I HN 0.418 nan 8.210 nan 0.000 0.457 33 Q N 6.569 126.337 119.800 -0.053 0.000 2.400 33 Q HA 0.344 4.685 4.340 0.002 0.000 0.255 33 Q C 0.127 176.097 176.000 -0.049 0.000 1.008 33 Q CA -0.504 55.283 55.803 -0.026 0.000 0.841 33 Q CB 1.366 30.090 28.738 -0.023 0.000 1.220 33 Q HN 0.757 nan 8.270 nan 0.000 0.474 34 L N 2.027 123.237 121.223 -0.022 0.000 2.017 34 L HA -0.068 4.273 4.340 0.002 0.000 0.208 34 L C 1.324 178.154 176.870 -0.066 0.000 1.073 34 L CA 1.404 56.212 54.840 -0.052 0.000 0.745 34 L CB -0.480 41.536 42.059 -0.071 0.000 0.894 34 L HN 0.670 nan 8.230 nan 0.000 0.432 35 T N -3.318 111.220 114.554 -0.027 0.000 2.948 35 T HA 0.256 4.607 4.350 0.002 0.000 0.285 35 T C -0.176 174.502 174.700 -0.036 0.000 1.019 35 T CA -0.813 61.261 62.100 -0.045 0.000 1.013 35 T CB 1.940 70.784 68.868 -0.040 0.000 1.117 35 T HN -0.050 nan 8.240 nan 0.000 0.533 36 N N 0.814 119.479 118.700 -0.058 0.000 2.437 36 N HA 0.188 4.929 4.740 0.002 0.000 0.259 36 N C 0.347 175.808 175.510 -0.080 0.000 0.983 36 N CA -0.681 52.331 53.050 -0.063 0.000 0.937 36 N CB 0.976 39.423 38.487 -0.067 0.000 1.122 36 N HN 0.472 nan 8.380 nan 0.000 0.499 37 L N 3.118 124.294 121.223 -0.077 0.000 2.549 37 L HA 0.049 4.391 4.340 0.002 0.000 0.229 37 L C 1.337 178.112 176.870 -0.159 0.000 1.158 37 L CA 0.823 55.588 54.840 -0.124 0.000 0.842 37 L CB -0.419 41.594 42.059 -0.077 0.000 0.952 37 L HN 0.566 nan 8.230 nan 0.000 0.452 38 N N -1.120 117.519 118.700 -0.103 0.000 2.205 38 N HA 0.094 4.836 4.740 0.002 0.000 0.201 38 N C 0.258 175.722 175.510 -0.077 0.000 1.128 38 N CA 0.114 53.117 53.050 -0.078 0.000 0.867 38 N CB 0.882 39.347 38.487 -0.037 0.000 0.996 38 N HN 0.313 nan 8.380 nan 0.000 0.503 39 K N 0.780 121.123 120.400 -0.094 0.000 2.118 39 K HA 0.460 4.781 4.320 0.002 0.000 0.254 39 K C -0.408 176.135 176.600 -0.094 0.000 0.961 39 K CA -0.605 55.635 56.287 -0.078 0.000 0.876 39 K CB 2.616 35.074 32.500 -0.069 0.000 1.077 39 K HN -0.279 nan 8.250 nan 0.000 0.440 40 V N 2.586 122.459 119.914 -0.068 0.000 2.509 40 V HA 0.080 4.201 4.120 0.002 0.000 0.284 40 V C 0.403 176.459 176.094 -0.064 0.000 1.047 40 V CA -0.422 61.840 62.300 -0.064 0.000 0.952 40 V CB 0.744 32.545 31.823 -0.036 0.000 0.988 40 V HN 0.932 nan 8.190 nan 0.000 0.469 41 N N 1.563 120.221 118.700 -0.070 0.000 2.721 41 N HA -0.178 4.563 4.740 0.002 0.000 0.249 41 N C 0.348 175.811 175.510 -0.079 0.000 1.072 41 N CA 0.529 53.538 53.050 -0.069 0.000 0.710 41 N CB -0.347 38.108 38.487 -0.053 0.000 0.993 41 N HN 0.715 nan 8.380 nan 0.000 0.547 42 S N 0.294 115.941 115.700 -0.089 0.000 2.549 42 S HA 0.346 4.818 4.470 0.002 0.000 0.286 42 S C 0.039 174.572 174.600 -0.110 0.000 1.314 42 S CA -0.219 57.925 58.200 -0.093 0.000 1.062 42 S CB 0.891 64.035 63.200 -0.092 0.000 0.865 42 S HN 0.180 nan 8.310 nan 0.000 0.498 43 V N 4.106 123.954 119.914 -0.109 0.000 2.569 43 V HA 0.715 4.836 4.120 0.002 0.000 0.301 43 V C 0.493 176.520 176.094 -0.112 0.000 1.044 43 V CA -0.383 61.839 62.300 -0.131 0.000 0.874 43 V CB 1.722 33.465 31.823 -0.133 0.000 1.002 43 V HN 1.037 nan 8.190 nan 0.000 0.424 44 G N 4.439 113.167 108.800 -0.120 0.000 2.566 44 G HA2 0.806 4.767 3.960 0.002 0.000 0.311 44 G HA3 0.806 4.767 3.960 0.002 0.000 0.311 44 G C -1.056 173.811 174.900 -0.054 0.000 1.322 44 G CA -0.756 44.297 45.100 -0.079 0.000 0.969 44 G HN 0.572 nan 8.290 nan 0.000 0.490 45 R N 0.524 121.029 120.500 0.008 0.000 2.651 45 R HA 0.646 4.988 4.340 0.002 0.000 0.278 45 R C -1.772 174.596 176.300 0.114 0.000 1.010 45 R CA -0.893 55.245 56.100 0.064 0.000 0.896 45 R CB 2.856 33.194 30.300 0.064 0.000 1.211 45 R HN 0.440 nan 8.270 nan 0.000 0.456 46 V N 4.809 124.785 119.914 0.103 0.000 2.588 46 V HA 0.639 4.760 4.120 0.002 0.000 0.304 46 V C -1.322 174.743 176.094 -0.050 0.000 1.042 46 V CA -0.633 61.689 62.300 0.037 0.000 0.877 46 V CB 1.707 33.557 31.823 0.044 0.000 0.996 46 V HN 0.603 nan 8.190 nan 0.000 0.425 47 L N 5.609 126.766 121.223 -0.110 0.000 2.371 47 L HA 0.527 4.869 4.340 0.002 0.000 0.262 47 L C -1.267 175.595 176.870 -0.014 0.000 1.006 47 L CA -0.983 53.809 54.840 -0.081 0.000 0.818 47 L CB 2.122 44.106 42.059 -0.124 0.000 1.354 47 L HN 0.709 nan 8.230 nan 0.000 0.415 48 Y N 1.199 121.476 120.300 -0.040 0.000 2.480 48 Y HA 0.265 4.816 4.550 0.002 0.000 0.341 48 Y C 1.047 176.837 175.900 -0.182 0.000 1.031 48 Y CA -0.165 57.816 58.100 -0.198 0.000 1.295 48 Y CB 1.449 39.675 38.460 -0.390 0.000 1.162 48 Y HN 0.712 nan 8.280 nan 0.000 0.523 49 A N 6.578 129.041 122.820 -0.596 0.000 1.948 49 A HA -0.204 4.117 4.320 0.002 0.000 0.220 49 A C 1.339 178.642 177.584 -0.468 0.000 1.177 49 A CA 1.283 53.035 52.037 -0.475 0.000 0.636 49 A CB -0.498 18.253 19.000 -0.414 0.000 0.815 49 A HN 0.796 nan 8.150 nan 0.000 0.449 50 M N 1.550 120.686 119.600 -0.773 0.000 2.185 50 M HA 0.238 4.719 4.480 0.002 0.000 0.357 50 M C -2.447 173.784 176.300 -0.114 0.000 1.260 50 M CA -2.278 52.785 55.300 -0.395 0.000 1.124 50 M CB 1.205 33.594 32.600 -0.353 0.000 1.600 50 M HN 0.022 nan 8.290 nan 0.000 0.467 51 P HA 0.142 nan 4.420 nan 0.000 0.276 51 P C -1.102 176.256 177.300 0.097 0.000 1.235 51 P CA -0.275 62.837 63.100 0.021 0.000 0.772 51 P CB 0.759 32.444 31.700 -0.024 0.000 0.871 52 V N 5.096 125.111 119.914 0.169 0.000 2.509 52 V HA 0.293 4.415 4.120 0.002 0.000 0.284 52 V C 1.183 177.374 176.094 0.162 0.000 1.047 52 V CA -0.544 61.889 62.300 0.221 0.000 0.952 52 V CB 1.200 33.246 31.823 0.371 0.000 0.988 52 V HN 0.535 nan 8.190 nan 0.000 0.469 53 R N 4.803 125.383 120.500 0.132 0.000 2.391 53 R HA 0.295 4.637 4.340 0.002 0.000 0.310 53 R C 1.044 177.431 176.300 0.145 0.000 1.174 53 R CA -0.284 55.857 56.100 0.068 0.000 1.118 53 R CB 0.249 30.561 30.300 0.020 0.000 1.134 53 R HN 0.885 nan 8.270 nan 0.000 0.524 54 I N 1.863 122.556 120.570 0.205 0.000 2.676 54 I HA 0.130 4.301 4.170 0.002 0.000 0.259 54 I C 0.200 176.571 176.117 0.423 0.000 1.194 54 I CA 0.065 61.570 61.300 0.340 0.000 1.473 54 I CB -0.190 38.038 38.000 0.379 0.000 1.096 54 I HN 0.369 nan 8.210 nan 0.000 0.443 55 W N 0.481 121.853 121.300 0.120 0.000 3.137 55 W HA 0.659 5.321 4.660 0.002 0.000 0.324 55 W C -1.668 174.897 176.519 0.077 0.000 1.253 55 W CA -1.309 56.098 57.345 0.103 0.000 1.183 55 W CB 0.833 30.353 29.460 0.100 0.000 1.424 55 W HN -0.234 nan 8.180 nan 0.000 0.566 56 S N 0.894 116.716 115.700 0.203 0.000 2.473 56 S HA 0.354 4.825 4.470 0.002 0.000 0.307 56 S C 0.888 175.557 174.600 0.116 0.000 1.094 56 S CA 0.145 58.338 58.200 -0.012 0.000 1.070 56 S CB 1.461 64.693 63.200 0.053 0.000 1.019 56 S HN 0.583 nan 8.310 nan 0.000 0.480 57 S N 3.965 119.595 115.700 -0.116 0.000 2.522 57 S HA 0.111 4.582 4.470 0.002 0.000 0.227 57 S C 1.604 176.270 174.600 0.111 0.000 0.986 57 S CA 0.420 58.680 58.200 0.099 0.000 0.929 57 S CB -0.184 62.987 63.200 -0.047 0.000 0.769 57 S HN 0.787 nan 8.310 nan 0.000 0.529 58 A N 2.380 125.235 122.820 0.059 0.000 1.861 58 A HA 0.083 4.405 4.320 0.002 0.000 0.212 58 A C 2.466 180.097 177.584 0.078 0.000 1.199 58 A CA 1.541 53.610 52.037 0.054 0.000 0.613 58 A CB -1.196 17.820 19.000 0.026 0.000 0.846 58 A HN 0.688 nan 8.150 nan 0.000 0.446 59 T N -4.934 109.676 114.554 0.094 0.000 3.037 59 T HA 0.400 4.752 4.350 0.002 0.000 0.251 59 T C 1.512 176.289 174.700 0.127 0.000 1.079 59 T CA 1.181 63.338 62.100 0.096 0.000 1.067 59 T CB 0.266 69.185 68.868 0.085 0.000 0.948 59 T HN 1.695 nan 8.240 nan 0.000 0.496 60 G N 1.654 110.573 108.800 0.198 0.000 2.179 60 G HA2 -0.278 3.684 3.960 0.002 0.000 0.260 60 G HA3 -0.278 3.684 3.960 0.002 0.000 0.260 60 G C -0.049 174.975 174.900 0.206 0.000 0.977 60 G CA 0.056 45.288 45.100 0.220 0.000 0.641 60 G HN 0.685 nan 8.290 nan 0.000 0.533 61 N N -0.475 118.345 118.700 0.200 0.000 2.508 61 N HA 0.455 5.196 4.740 0.002 0.000 0.264 61 N C -0.149 175.519 175.510 0.262 0.000 1.216 61 N CA 0.022 53.180 53.050 0.179 0.000 0.943 61 N CB 1.401 39.971 38.487 0.139 0.000 1.113 61 N HN 0.109 nan 8.380 nan 0.000 0.447 62 V N 0.933 120.984 119.914 0.228 0.000 2.769 62 V HA 0.623 4.745 4.120 0.002 0.000 0.312 62 V C -0.014 176.246 176.094 0.277 0.000 1.061 62 V CA -0.843 61.639 62.300 0.303 0.000 0.931 62 V CB 1.681 33.664 31.823 0.266 0.000 1.010 62 V HN 0.773 nan 8.190 nan 0.000 0.433 63 A N 2.560 125.585 122.820 0.342 0.000 2.286 63 A HA 0.777 5.098 4.320 0.002 0.000 0.286 63 A C 0.187 178.006 177.584 0.391 0.000 1.097 63 A CA -0.238 51.987 52.037 0.313 0.000 0.821 63 A CB 0.765 19.956 19.000 0.318 0.000 1.076 63 A HN 0.737 nan 8.150 nan 0.000 0.490 64 S N -0.381 115.475 115.700 0.261 0.000 2.593 64 S HA 0.814 5.285 4.470 0.002 0.000 0.297 64 S C -0.907 173.836 174.600 0.237 0.000 1.112 64 S CA -0.253 58.063 58.200 0.192 0.000 1.043 64 S CB 0.852 64.058 63.200 0.010 0.000 1.054 64 S HN 0.891 nan 8.310 nan 0.000 0.516 65 F N 0.807 120.817 119.950 0.100 0.000 2.619 65 F HA 0.812 5.340 4.527 0.002 0.000 0.308 65 F C -1.782 173.929 175.800 -0.148 0.000 1.097 65 F CA -1.396 56.520 58.000 -0.139 0.000 0.953 65 F CB 0.791 39.662 39.000 -0.215 0.000 1.287 65 F HN 0.383 nan 8.300 nan 0.000 0.446 66 L N 2.544 123.718 121.223 -0.082 0.000 2.356 66 L HA 0.869 5.210 4.340 0.002 0.000 0.277 66 L C -0.888 175.908 176.870 -0.124 0.000 0.996 66 L CA 0.078 54.870 54.840 -0.081 0.000 0.822 66 L CB 1.884 43.866 42.059 -0.129 0.000 1.256 66 L HN 1.040 nan 8.230 nan 0.000 0.413 67 T N 2.760 117.354 114.554 0.067 0.000 2.956 67 T HA 0.806 5.157 4.350 0.002 0.000 0.312 67 T C -1.443 173.345 174.700 0.146 0.000 1.151 67 T CA -0.008 62.179 62.100 0.145 0.000 1.024 67 T CB 1.089 70.236 68.868 0.466 0.000 1.140 67 T HN 0.926 nan 8.240 nan 0.000 0.473 68 S N 2.962 118.772 115.700 0.184 0.000 2.546 68 S HA 0.953 5.424 4.470 0.002 0.000 0.274 68 S C -1.188 173.561 174.600 0.249 0.000 1.121 68 S CA -0.837 57.359 58.200 -0.006 0.000 0.887 68 S CB 1.507 64.674 63.200 -0.055 0.000 1.094 68 S HN 0.915 nan 8.310 nan 0.000 0.474 69 F N -1.354 118.737 119.950 0.235 0.000 2.711 69 F HA 0.899 5.427 4.527 0.002 0.000 0.313 69 F C -0.855 174.994 175.800 0.081 0.000 1.141 69 F CA -0.900 57.248 58.000 0.247 0.000 0.941 69 F CB 1.115 40.262 39.000 0.246 0.000 1.349 69 F HN 0.806 nan 8.300 nan 0.000 0.464 70 S N 0.905 116.793 115.700 0.313 0.000 2.538 70 S HA 0.884 5.355 4.470 0.002 0.000 0.288 70 S C -1.248 173.438 174.600 0.143 0.000 1.108 70 S CA -0.609 57.641 58.200 0.083 0.000 0.971 70 S CB 1.837 65.041 63.200 0.006 0.000 1.041 70 S HN 1.194 nan 8.310 nan 0.000 0.483 71 F N -0.607 119.362 119.950 0.031 0.000 2.691 71 F HA 0.906 5.434 4.527 0.002 0.000 0.334 71 F C -0.608 175.193 175.800 0.002 0.000 1.107 71 F CA -1.066 56.915 58.000 -0.031 0.000 0.991 71 F CB 1.229 40.157 39.000 -0.121 0.000 1.400 71 F HN 0.760 nan 8.300 nan 0.000 0.503 72 E N 1.351 121.755 120.200 0.341 0.000 2.321 72 E HA 0.446 4.797 4.350 0.002 0.000 0.281 72 E C -2.023 174.718 176.600 0.234 0.000 0.910 72 E CA -0.811 55.709 56.400 0.200 0.000 0.770 72 E CB 2.133 31.881 29.700 0.079 0.000 1.225 72 E HN 0.825 nan 8.360 nan 0.000 0.417 73 M N 3.606 123.325 119.600 0.198 0.000 2.253 73 M HA 0.406 4.887 4.480 0.002 0.000 0.314 73 M C -0.799 175.508 176.300 0.012 0.000 1.019 73 M CA -0.623 54.716 55.300 0.065 0.000 0.932 73 M CB 2.099 34.757 32.600 0.097 0.000 1.606 73 M HN 0.235 nan 8.290 nan 0.000 0.430 74 K N 2.153 122.531 120.400 -0.038 0.000 2.443 74 K HA 0.344 4.665 4.320 0.002 0.000 0.252 74 K C -1.375 175.207 176.600 -0.030 0.000 0.933 74 K CA -0.721 55.554 56.287 -0.021 0.000 0.792 74 K CB 1.548 34.044 32.500 -0.007 0.000 1.185 74 K HN 0.505 nan 8.250 nan 0.000 0.425 75 D N 3.501 123.896 120.400 -0.009 0.000 2.382 75 D HA 0.160 4.801 4.640 0.002 0.000 0.240 75 D C 0.325 176.639 176.300 0.024 0.000 1.146 75 D CA 0.186 54.191 54.000 0.009 0.000 0.897 75 D CB 0.605 41.416 40.800 0.018 0.000 1.197 75 D HN 0.538 nan 8.370 nan 0.000 0.432 76 I N -2.650 117.953 120.570 0.054 0.000 2.846 76 I HA 0.368 4.540 4.170 0.002 0.000 0.307 76 I C 1.192 177.366 176.117 0.094 0.000 1.053 76 I CA -1.119 60.227 61.300 0.077 0.000 1.050 76 I CB 2.341 40.404 38.000 0.105 0.000 1.239 76 I HN 0.153 nan 8.210 nan 0.000 0.439 77 K N 1.540 121.983 120.400 0.072 0.000 2.034 77 K HA -0.179 4.142 4.320 0.002 0.000 0.214 77 K C 0.654 177.239 176.600 -0.026 0.000 1.051 77 K CA 2.529 58.834 56.287 0.029 0.000 0.931 77 K CB 0.015 32.523 32.500 0.014 0.000 0.715 77 K HN 0.793 nan 8.250 nan 0.000 0.446 78 D N -1.327 118.990 120.400 -0.138 0.000 2.501 78 D HA 0.068 4.709 4.640 0.002 0.000 0.224 78 D C -0.784 175.223 176.300 -0.488 0.000 1.202 78 D CA 0.037 53.829 54.000 -0.347 0.000 0.829 78 D CB 0.438 40.971 40.800 -0.445 0.000 1.023 78 D HN 0.116 nan 8.370 nan 0.000 0.499 79 Y N 0.810 121.116 120.300 0.010 0.000 2.468 79 Y HA 0.272 4.823 4.550 0.002 0.000 0.342 79 Y C 0.317 176.231 175.900 0.023 0.000 1.021 79 Y CA -1.216 56.891 58.100 0.012 0.000 1.079 79 Y CB 0.957 39.420 38.460 0.006 0.000 1.226 79 Y HN -0.305 nan 8.280 nan 0.000 0.460 80 D N 4.076 124.588 120.400 0.186 0.000 2.417 80 D HA 0.137 4.779 4.640 0.002 0.000 0.250 80 D C -2.563 173.827 176.300 0.150 0.000 1.166 80 D CA -0.974 53.118 54.000 0.154 0.000 0.881 80 D CB 0.518 41.423 40.800 0.175 0.000 1.164 80 D HN 0.143 nan 8.370 nan 0.000 0.467 81 P HA 0.208 nan 4.420 nan 0.000 0.263 81 P C -1.212 176.174 177.300 0.142 0.000 1.247 81 P CA 0.239 63.399 63.100 0.099 0.000 0.876 81 P CB 0.584 32.325 31.700 0.069 0.000 0.928 82 A N 3.200 126.096 122.820 0.127 0.000 2.587 82 A HA 0.592 4.913 4.320 0.002 0.000 0.293 82 A C -0.530 177.174 177.584 0.201 0.000 1.087 82 A CA -0.542 51.589 52.037 0.156 0.000 0.692 82 A CB 1.232 20.245 19.000 0.022 0.000 1.291 82 A HN 0.302 nan 8.150 nan 0.000 0.407 83 D N -0.205 120.321 120.400 0.210 0.000 2.503 83 D HA 0.466 5.107 4.640 0.002 0.000 0.218 83 D C 0.581 177.008 176.300 0.212 0.000 1.183 83 D CA 1.109 55.223 54.000 0.189 0.000 0.827 83 D CB 1.004 41.867 40.800 0.105 0.000 1.034 83 D HN 1.423 nan 8.370 nan 0.000 0.510 84 G N 0.183 109.170 108.800 0.311 0.000 2.384 84 G HA2 0.016 3.977 3.960 0.002 0.000 0.668 84 G HA3 0.016 3.977 3.960 0.002 0.000 0.668 84 G C -1.427 173.535 174.900 0.104 0.000 1.280 84 G CA -1.021 44.231 45.100 0.255 0.000 0.992 84 G HN 0.072 nan 8.290 nan 0.000 0.512 85 I N 0.278 120.890 120.570 0.071 0.000 2.608 85 I HA 0.724 4.895 4.170 0.002 0.000 0.295 85 I C -0.160 176.013 176.117 0.094 0.000 1.049 85 I CA -0.971 60.313 61.300 -0.026 0.000 1.063 85 I CB 2.188 40.043 38.000 -0.242 0.000 1.248 85 I HN 0.670 nan 8.210 nan 0.000 0.424 86 I N 5.007 125.634 120.570 0.095 0.000 2.533 86 I HA 0.396 4.567 4.170 0.002 0.000 0.290 86 I C -1.605 174.689 176.117 0.294 0.000 1.056 86 I CA -0.705 60.689 61.300 0.158 0.000 1.057 86 I CB 2.141 40.136 38.000 -0.008 0.000 1.240 86 I HN 0.498 nan 8.210 nan 0.000 0.423 87 F N 9.924 129.983 119.950 0.182 0.000 2.371 87 F HA 0.558 5.086 4.527 0.002 0.000 0.363 87 F C -1.159 174.694 175.800 0.089 0.000 1.122 87 F CA -0.844 57.138 58.000 -0.030 0.000 1.129 87 F CB 0.507 39.525 39.000 0.031 0.000 1.173 87 F HN 0.314 nan 8.300 nan 0.000 0.489 88 F N 5.435 124.955 119.950 -0.716 0.000 2.618 88 F HA 0.855 5.383 4.527 0.002 0.000 0.332 88 F C -1.593 173.774 175.800 -0.722 0.000 1.061 88 F CA -2.198 55.464 58.000 -0.564 0.000 0.974 88 F CB 1.009 39.831 39.000 -0.297 0.000 1.310 88 F HN 0.194 nan 8.300 nan 0.000 0.491 89 I N 1.764 122.063 120.570 -0.452 0.000 2.499 89 I HA 0.756 4.927 4.170 0.002 0.000 0.288 89 I C -0.581 175.387 176.117 -0.248 0.000 1.048 89 I CA -0.890 59.996 61.300 -0.690 0.000 1.062 89 I CB 1.563 39.120 38.000 -0.738 0.000 1.238 89 I HN 1.018 nan 8.210 nan 0.000 0.426 90 A N 6.888 129.544 122.820 -0.274 0.000 2.569 90 A HA 0.915 5.237 4.320 0.002 0.000 0.290 90 A C -2.949 174.513 177.584 -0.204 0.000 1.136 90 A CA -1.770 50.197 52.037 -0.117 0.000 0.710 90 A CB 1.623 20.696 19.000 0.121 0.000 1.303 90 A HN 0.365 nan 8.150 nan 0.000 0.413 91 P HA 0.095 nan 4.420 nan 0.000 0.269 91 P C 0.464 177.694 177.300 -0.117 0.000 1.215 91 P CA 0.220 63.207 63.100 -0.188 0.000 0.780 91 P CB 0.420 31.992 31.700 -0.214 0.000 0.898 92 E N 1.446 121.590 120.200 -0.093 0.000 2.331 92 E HA -0.250 4.101 4.350 0.002 0.000 0.199 92 E C 0.403 176.967 176.600 -0.060 0.000 1.008 92 E CA 1.419 57.773 56.400 -0.076 0.000 0.843 92 E CB -0.635 29.026 29.700 -0.065 0.000 0.761 92 E HN 0.476 nan 8.360 nan 0.000 0.507 93 D N 0.644 121.014 120.400 -0.049 0.000 2.328 93 D HA -0.042 4.599 4.640 0.002 0.000 0.226 93 D C 0.361 176.645 176.300 -0.026 0.000 1.066 93 D CA -0.036 53.944 54.000 -0.033 0.000 0.861 93 D CB 0.027 40.815 40.800 -0.020 0.000 0.912 93 D HN -0.030 nan 8.370 nan 0.000 0.521 94 T N 0.488 115.026 114.554 -0.027 0.000 2.933 94 T HA 0.036 4.387 4.350 0.002 0.000 0.306 94 T C -0.358 174.338 174.700 -0.008 0.000 1.045 94 T CA 0.282 62.379 62.100 -0.006 0.000 1.143 94 T CB 0.288 69.182 68.868 0.044 0.000 1.003 94 T HN 0.117 nan 8.240 nan 0.000 0.540 95 Q N 3.011 122.797 119.800 -0.023 0.000 2.501 95 Q HA 0.417 4.758 4.340 0.002 0.000 0.288 95 Q C -0.327 175.631 176.000 -0.070 0.000 1.051 95 Q CA -0.811 54.971 55.803 -0.035 0.000 0.788 95 Q CB 1.821 30.541 28.738 -0.030 0.000 1.469 95 Q HN 0.717 nan 8.270 nan 0.000 0.416 96 I N 2.930 123.453 120.570 -0.078 0.000 2.587 96 I HA 0.050 4.221 4.170 0.002 0.000 0.284 96 I C -1.861 174.198 176.117 -0.096 0.000 1.134 96 I CA -1.318 59.913 61.300 -0.115 0.000 1.410 96 I CB 0.044 37.984 38.000 -0.100 0.000 1.392 96 I HN 0.160 nan 8.210 nan 0.000 0.545 97 P HA -0.073 nan 4.420 nan 0.000 0.261 97 P C -0.368 176.896 177.300 -0.060 0.000 1.165 97 P CA 0.028 63.080 63.100 -0.080 0.000 0.759 97 P CB 0.391 32.034 31.700 -0.096 0.000 0.772 98 A N 4.004 126.800 122.820 -0.041 0.000 2.540 98 A HA 0.406 4.727 4.320 0.002 0.000 0.239 98 A C 1.542 179.108 177.584 -0.030 0.000 1.061 98 A CA 0.502 52.520 52.037 -0.032 0.000 0.758 98 A CB -0.992 17.995 19.000 -0.022 0.000 0.991 98 A HN 0.940 nan 8.150 nan 0.000 0.502 99 G N 1.647 110.429 108.800 -0.030 0.000 2.249 99 G HA2 -0.176 3.785 3.960 0.002 0.000 0.273 99 G HA3 -0.176 3.785 3.960 0.002 0.000 0.273 99 G C 0.505 175.387 174.900 -0.030 0.000 1.036 99 G CA 0.720 45.804 45.100 -0.026 0.000 0.824 99 G HN 1.846 nan 8.290 nan 0.000 0.504 100 S N -0.432 115.240 115.700 -0.045 0.000 2.546 100 S HA 0.309 4.780 4.470 0.002 0.000 0.290 100 S C 1.889 176.461 174.600 -0.046 0.000 1.290 100 S CA 0.115 58.281 58.200 -0.057 0.000 1.069 100 S CB 0.025 63.173 63.200 -0.086 0.000 0.846 100 S HN 1.110 nan 8.310 nan 0.000 0.495 101 I N 2.997 123.546 120.570 -0.034 0.000 3.684 101 I HA 0.362 4.534 4.170 0.002 0.000 0.304 101 I C 1.223 177.317 176.117 -0.038 0.000 1.278 101 I CA 0.141 61.427 61.300 -0.023 0.000 1.272 101 I CB -1.248 36.754 38.000 0.004 0.000 1.029 101 I HN 0.857 nan 8.210 nan 0.000 0.458 102 G N 1.875 110.638 108.800 -0.061 0.000 2.556 102 G HA2 -0.196 3.765 3.960 0.002 0.000 0.283 102 G HA3 -0.196 3.765 3.960 0.002 0.000 0.283 102 G C 0.766 175.629 174.900 -0.062 0.000 1.177 102 G CA 0.423 45.473 45.100 -0.082 0.000 0.978 102 G HN 1.368 nan 8.290 nan 0.000 0.554 103 G N -0.807 107.956 108.800 -0.063 0.000 2.652 103 G HA2 0.099 4.060 3.960 0.002 0.000 0.318 103 G HA3 0.099 4.060 3.960 0.002 0.000 0.318 103 G C 2.023 176.921 174.900 -0.004 0.000 1.295 103 G CA 2.440 47.514 45.100 -0.044 0.000 0.999 103 G HN 2.488 nan 8.290 nan 0.000 0.548 104 G N -0.503 108.355 108.800 0.098 0.000 2.586 104 G HA2 0.130 4.091 3.960 0.002 0.000 0.215 104 G HA3 0.130 4.091 3.960 0.002 0.000 0.215 104 G C 1.774 176.664 174.900 -0.017 0.000 1.128 104 G CA 2.265 47.479 45.100 0.190 0.000 0.774 104 G HN 1.855 nan 8.290 nan 0.000 0.543 105 T N -1.282 113.221 114.554 -0.086 0.000 3.113 105 T HA 0.171 4.522 4.350 0.002 0.000 0.256 105 T C 1.549 176.087 174.700 -0.269 0.000 1.131 105 T CA 0.267 62.222 62.100 -0.241 0.000 1.074 105 T CB -0.303 68.464 68.868 -0.169 0.000 0.944 105 T HN 0.433 nan 8.240 nan 0.000 0.516 106 L N 0.468 121.567 121.223 -0.207 0.000 3.970 106 L HA -0.256 4.086 4.340 0.002 0.000 0.425 106 L C 1.491 178.157 176.870 -0.340 0.000 1.162 106 L CA 0.461 55.155 54.840 -0.243 0.000 0.968 106 L CB -2.498 39.423 42.059 -0.230 0.000 1.896 106 L HN 0.667 nan 8.230 nan 0.000 1.006 107 G N -1.056 107.554 108.800 -0.317 0.000 2.166 107 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 107 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 107 G C 0.553 175.147 174.900 -0.511 0.000 0.986 107 G CA 0.814 45.705 45.100 -0.349 0.000 0.683 107 G HN 1.037 nan 8.290 nan 0.000 0.527 108 V N -2.938 116.590 119.914 -0.644 0.000 3.548 108 V HA 0.639 4.760 4.120 0.002 0.000 0.279 108 V C 0.874 176.581 176.094 -0.644 0.000 1.446 108 V CA 1.162 62.912 62.300 -0.917 0.000 1.023 108 V CB 0.288 31.096 31.823 -1.690 0.000 0.820 108 V HN 1.370 nan 8.190 nan 0.000 0.438 109 S N 0.992 116.451 115.700 -0.401 0.000 2.709 109 S HA 0.685 5.156 4.470 0.002 0.000 0.302 109 S C -0.626 173.908 174.600 -0.110 0.000 1.127 109 S CA -0.090 58.017 58.200 -0.155 0.000 0.905 109 S CB 2.215 65.374 63.200 -0.070 0.000 1.151 109 S HN 0.503 nan 8.310 nan 0.000 0.510 110 D N 0.285 120.663 120.400 -0.036 0.000 2.425 110 D HA 0.279 4.920 4.640 0.002 0.000 0.274 110 D C 1.113 177.427 176.300 0.023 0.000 1.242 110 D CA -0.276 53.717 54.000 -0.011 0.000 1.060 110 D CB -0.886 39.922 40.800 0.013 0.000 1.112 110 D HN 0.421 nan 8.370 nan 0.000 0.561 111 T N -0.993 113.597 114.554 0.059 0.000 2.867 111 T HA -0.078 4.273 4.350 0.002 0.000 0.268 111 T C 1.479 176.313 174.700 0.224 0.000 1.057 111 T CA 0.879 63.054 62.100 0.125 0.000 1.136 111 T CB -0.105 68.810 68.868 0.077 0.000 0.874 111 T HN 0.280 nan 8.240 nan 0.000 0.466 112 K N 0.459 120.957 120.400 0.163 0.000 2.362 112 K HA 0.084 4.405 4.320 0.002 0.000 0.200 112 K C 1.776 178.564 176.600 0.313 0.000 1.046 112 K CA 0.812 57.219 56.287 0.200 0.000 0.952 112 K CB -0.398 32.166 32.500 0.106 0.000 0.753 112 K HN 0.519 nan 8.250 nan 0.000 0.466 113 G N 0.214 109.106 108.800 0.153 0.000 2.163 113 G HA2 -0.219 3.742 3.960 0.002 0.000 0.213 113 G HA3 -0.219 3.742 3.960 0.002 0.000 0.213 113 G C 0.201 175.085 174.900 -0.025 0.000 0.991 113 G CA 0.131 45.148 45.100 -0.140 0.000 0.653 113 G HN 0.554 nan 8.290 nan 0.000 0.518 114 A N -0.311 122.535 122.820 0.043 0.000 2.293 114 A HA 1.006 5.327 4.320 0.002 0.000 0.302 114 A C 0.756 178.413 177.584 0.122 0.000 1.119 114 A CA 0.671 52.746 52.037 0.065 0.000 0.823 114 A CB 1.454 20.477 19.000 0.038 0.000 1.097 114 A HN 2.037 nan 8.150 nan 0.000 0.491 115 G N -0.865 108.047 108.800 0.187 0.000 2.506 115 G HA2 0.463 4.425 3.960 0.002 0.000 0.292 115 G HA3 0.463 4.425 3.960 0.002 0.000 0.292 115 G C -1.515 173.555 174.900 0.283 0.000 1.425 115 G CA -0.643 44.639 45.100 0.304 0.000 0.788 115 G HN 0.968 nan 8.290 nan 0.000 0.490 116 H N 0.006 119.197 119.070 0.202 0.000 2.700 116 H HA 0.608 5.165 4.556 0.002 0.000 0.269 116 H C -0.769 174.673 175.328 0.191 0.000 1.222 116 H CA -0.846 55.253 56.048 0.085 0.000 1.254 116 H CB 0.063 29.857 29.762 0.052 0.000 1.413 116 H HN 0.528 nan 8.280 nan 0.000 0.507 117 F N 1.677 121.677 119.950 0.083 0.000 2.770 117 F HA 0.525 5.053 4.527 0.002 0.000 0.313 117 F C -2.486 173.309 175.800 -0.008 0.000 1.154 117 F CA -1.085 56.908 58.000 -0.012 0.000 0.923 117 F CB 0.633 39.608 39.000 -0.042 0.000 1.301 117 F HN -0.033 nan 8.300 nan 0.000 0.449 118 V N 1.156 121.082 119.914 0.021 0.000 2.638 118 V HA 0.972 5.093 4.120 0.002 0.000 0.306 118 V C -0.122 176.050 176.094 0.131 0.000 1.052 118 V CA -0.007 62.261 62.300 -0.053 0.000 0.885 118 V CB 1.283 33.065 31.823 -0.068 0.000 0.999 118 V HN 1.411 nan 8.190 nan 0.000 0.424 119 G N 2.406 111.308 108.800 0.169 0.000 2.601 119 G HA2 0.581 4.543 3.960 0.002 0.000 0.291 119 G HA3 0.581 4.543 3.960 0.002 0.000 0.291 119 G C -1.992 173.030 174.900 0.203 0.000 1.456 119 G CA -0.507 44.717 45.100 0.206 0.000 0.804 119 G HN 0.518 nan 8.290 nan 0.000 0.499 120 V N 1.175 121.246 119.914 0.263 0.000 2.370 120 V HA 0.506 4.627 4.120 0.002 0.000 0.283 120 V C 0.099 176.153 176.094 -0.067 0.000 1.023 120 V CA -0.604 61.770 62.300 0.122 0.000 0.857 120 V CB 0.934 32.910 31.823 0.254 0.000 0.985 120 V HN 0.934 nan 8.190 nan 0.000 0.443 121 E N 3.957 124.004 120.200 -0.253 0.000 2.212 121 E HA 0.678 5.029 4.350 0.002 0.000 0.270 121 E C -1.586 174.591 176.600 -0.704 0.000 0.956 121 E CA -0.757 55.467 56.400 -0.293 0.000 0.825 121 E CB 1.808 31.456 29.700 -0.087 0.000 1.167 121 E HN 0.414 nan 8.360 nan 0.000 0.400 122 F N 1.321 121.211 119.950 -0.100 0.000 2.564 122 F HA 0.233 4.760 4.527 0.001 0.000 0.368 122 F C -0.308 175.489 175.800 -0.004 0.000 1.127 122 F CA -0.948 56.952 58.000 -0.166 0.000 1.170 122 F CB 1.102 39.915 39.000 -0.313 0.000 1.397 122 F HN 0.426 nan 8.300 nan 0.000 0.493 123 D N 1.378 121.753 120.400 -0.042 0.000 2.312 123 D HA 0.120 4.761 4.640 0.002 0.000 0.252 123 D C 1.075 177.419 176.300 0.074 0.000 1.150 123 D CA 0.295 54.234 54.000 -0.102 0.000 0.870 123 D CB 1.569 42.017 40.800 -0.585 0.000 1.153 123 D HN 0.555 nan 8.370 nan 0.000 0.457 124 T N 0.869 115.542 114.554 0.199 0.000 3.044 124 T HA 0.121 4.472 4.350 0.002 0.000 0.260 124 T C 0.076 174.926 174.700 0.250 0.000 1.019 124 T CA -0.273 61.961 62.100 0.223 0.000 0.921 124 T CB -0.114 68.885 68.868 0.218 0.000 1.053 124 T HN 0.333 nan 8.240 nan 0.000 0.533 125 Y N 1.124 121.506 120.300 0.138 0.000 2.457 125 Y HA 0.616 5.168 4.550 0.003 0.000 0.343 125 Y C -0.726 175.290 175.900 0.194 0.000 0.994 125 Y CA -1.336 56.851 58.100 0.145 0.000 1.031 125 Y CB 2.360 40.895 38.460 0.124 0.000 1.246 125 Y HN 0.035 nan 8.280 nan 0.000 0.449 126 S N 4.406 119.899 115.700 -0.344 0.000 2.439 126 S HA 0.351 4.823 4.470 0.002 0.000 0.282 126 S C -1.130 173.453 174.600 -0.028 0.000 1.170 126 S CA -0.501 57.640 58.200 -0.098 0.000 1.054 126 S CB -0.547 62.566 63.200 -0.146 0.000 0.956 126 S HN 0.680 nan 8.310 nan 0.000 0.490 127 N N 2.827 121.661 118.700 0.223 0.000 2.609 127 N HA 0.176 4.918 4.740 0.002 0.000 0.234 127 N C 1.000 176.558 175.510 0.080 0.000 1.001 127 N CA -0.353 52.834 53.050 0.227 0.000 0.926 127 N CB 1.444 40.141 38.487 0.349 0.000 1.130 127 N HN 0.599 nan 8.380 nan 0.000 0.510 128 S N 1.092 116.805 115.700 0.022 0.000 2.440 128 S HA -0.257 4.214 4.470 0.002 0.000 0.240 128 S C 1.474 176.036 174.600 -0.063 0.000 1.014 128 S CA 0.973 59.164 58.200 -0.014 0.000 0.980 128 S CB -0.193 62.997 63.200 -0.017 0.000 0.775 128 S HN 0.700 nan 8.310 nan 0.000 0.499 129 E N 0.260 120.355 120.200 -0.175 0.000 2.358 129 E HA -0.125 4.226 4.350 0.002 0.000 0.195 129 E C 0.205 176.586 176.600 -0.366 0.000 1.010 129 E CA 0.690 56.892 56.400 -0.330 0.000 0.856 129 E CB -0.362 29.024 29.700 -0.524 0.000 0.795 129 E HN 0.748 nan 8.360 nan 0.000 0.504 130 Y N 0.995 121.331 120.300 0.059 0.000 2.660 130 Y HA 0.314 4.865 4.550 0.002 0.000 0.254 130 Y C -0.015 175.912 175.900 0.045 0.000 1.176 130 Y CA -1.201 56.934 58.100 0.058 0.000 1.195 130 Y CB -0.054 38.455 38.460 0.082 0.000 1.190 130 Y HN -0.087 nan 8.280 nan 0.000 0.535 131 N N 0.961 119.729 118.700 0.114 0.000 2.735 131 N HA -0.205 4.536 4.740 0.002 0.000 0.248 131 N C -0.954 174.579 175.510 0.038 0.000 1.083 131 N CA 0.991 54.076 53.050 0.059 0.000 0.703 131 N CB -0.759 37.759 38.487 0.051 0.000 1.005 131 N HN 0.385 nan 8.380 nan 0.000 0.550 132 D N 0.778 121.215 120.400 0.063 0.000 2.399 132 D HA 0.222 4.863 4.640 0.002 0.000 0.241 132 D C -1.738 174.493 176.300 -0.116 0.000 1.133 132 D CA -0.744 53.249 54.000 -0.010 0.000 0.890 132 D CB 0.584 41.469 40.800 0.142 0.000 1.201 132 D HN 0.123 nan 8.370 nan 0.000 0.432 133 P HA 0.098 nan 4.420 nan 0.000 0.273 133 P C -1.822 175.428 177.300 -0.083 0.000 1.250 133 P CA -0.830 62.154 63.100 -0.193 0.000 0.793 133 P CB 0.231 31.765 31.700 -0.276 0.000 1.011 134 P HA -0.060 nan 4.420 nan 0.000 0.230 134 P C 0.222 177.531 177.300 0.014 0.000 1.158 134 P CA 1.226 64.316 63.100 -0.017 0.000 0.769 134 P CB -0.027 31.665 31.700 -0.014 0.000 0.807 135 T N -3.573 111.021 114.554 0.066 0.000 2.910 135 T HA 0.357 4.708 4.350 0.002 0.000 0.287 135 T C -0.191 174.676 174.700 0.278 0.000 1.050 135 T CA -0.883 61.288 62.100 0.119 0.000 1.011 135 T CB 1.001 69.931 68.868 0.104 0.000 1.195 135 T HN -0.258 nan 8.240 nan 0.000 0.540 136 D N 1.810 122.350 120.400 0.233 0.000 2.378 136 D HA 0.273 4.915 4.640 0.002 0.000 0.238 136 D C 0.349 176.939 176.300 0.484 0.000 1.180 136 D CA 0.650 54.830 54.000 0.300 0.000 0.895 136 D CB 0.197 41.086 40.800 0.149 0.000 1.192 136 D HN 0.844 nan 8.370 nan 0.000 0.438 137 H N -3.077 116.254 119.070 0.434 0.000 2.967 137 H HA 0.475 5.032 4.556 0.001 0.000 0.318 137 H C -1.594 173.884 175.328 0.251 0.000 1.375 137 H CA -0.947 55.322 56.048 0.369 0.000 1.132 137 H CB 0.127 30.008 29.762 0.198 0.000 1.848 137 H HN 0.084 nan 8.280 nan 0.000 0.524 138 V N 0.550 120.559 119.914 0.158 0.000 2.459 138 V HA 0.699 4.820 4.120 0.002 0.000 0.295 138 V C 0.489 176.568 176.094 -0.027 0.000 1.029 138 V CA 0.085 62.273 62.300 -0.186 0.000 0.874 138 V CB 1.360 33.007 31.823 -0.292 0.000 0.985 138 V HN 1.055 nan 8.190 nan 0.000 0.438 139 G N 4.031 112.776 108.800 -0.091 0.000 2.659 139 G HA2 0.685 4.647 3.960 0.002 0.000 0.296 139 G HA3 0.685 4.647 3.960 0.002 0.000 0.296 139 G C -1.389 173.503 174.900 -0.013 0.000 1.369 139 G CA -0.636 44.479 45.100 0.025 0.000 0.937 139 G HN 0.412 nan 8.290 nan 0.000 0.485 140 I N 1.937 122.523 120.570 0.027 0.000 2.304 140 I HA 0.298 4.470 4.170 0.002 0.000 0.291 140 I C -0.896 175.243 176.117 0.036 0.000 1.018 140 I CA -0.721 60.605 61.300 0.043 0.000 1.260 140 I CB 1.302 39.334 38.000 0.052 0.000 1.390 140 I HN 0.288 nan 8.210 nan 0.000 0.475 141 D N 6.287 126.713 120.400 0.044 0.000 2.256 141 D HA 0.369 5.010 4.640 0.002 0.000 0.240 141 D C -0.332 175.871 176.300 -0.161 0.000 1.062 141 D CA -0.232 53.763 54.000 -0.008 0.000 0.832 141 D CB 2.921 43.799 40.800 0.130 0.000 1.135 141 D HN 0.081 nan 8.370 nan 0.000 0.484 142 V N 3.917 123.696 119.914 -0.225 0.000 2.289 142 V HA 0.191 4.312 4.120 0.002 0.000 0.272 142 V C 0.227 176.079 176.094 -0.402 0.000 1.026 142 V CA -0.789 61.339 62.300 -0.286 0.000 0.807 142 V CB 0.262 32.001 31.823 -0.139 0.000 1.044 142 V HN 0.550 nan 8.190 nan 0.000 0.443 143 N N 1.663 119.904 118.700 -0.765 0.000 2.782 143 N HA -0.175 4.566 4.740 0.002 0.000 0.251 143 N C 0.001 175.248 175.510 -0.438 0.000 1.101 143 N CA 1.554 54.214 53.050 -0.651 0.000 0.764 143 N CB -0.770 37.557 38.487 -0.267 0.000 1.122 143 N HN 0.852 nan 8.380 nan 0.000 0.561 144 S N -1.428 113.989 115.700 -0.471 0.000 2.578 144 S HA 0.360 4.832 4.470 0.002 0.000 0.285 144 S C 0.485 175.124 174.600 0.065 0.000 1.126 144 S CA -0.186 57.974 58.200 -0.067 0.000 0.878 144 S CB 1.037 64.205 63.200 -0.054 0.000 1.091 144 S HN 0.334 nan 8.310 nan 0.000 0.450 145 V N 0.287 120.247 119.914 0.077 0.000 3.630 145 V HA 0.349 4.470 4.120 0.002 0.000 0.273 145 V C 0.611 176.723 176.094 0.029 0.000 1.248 145 V CA 0.843 63.155 62.300 0.020 0.000 1.170 145 V CB -0.557 31.137 31.823 -0.214 0.000 0.899 145 V HN 0.761 nan 8.190 nan 0.000 0.457 146 D N 2.018 122.447 120.400 0.049 0.000 2.524 146 D HA 0.201 4.842 4.640 0.002 0.000 0.222 146 D C 0.254 176.587 176.300 0.055 0.000 1.142 146 D CA 0.160 54.216 54.000 0.093 0.000 0.973 146 D CB 0.444 41.306 40.800 0.103 0.000 1.025 146 D HN 0.439 nan 8.370 nan 0.000 0.519 147 S N 1.115 116.856 115.700 0.068 0.000 2.593 147 S HA -0.068 4.403 4.470 0.002 0.000 0.303 147 S C 1.835 176.451 174.600 0.026 0.000 1.267 147 S CA -0.557 57.674 58.200 0.051 0.000 1.047 147 S CB 1.466 64.714 63.200 0.080 0.000 0.777 147 S HN 0.333 nan 8.310 nan 0.000 0.498 148 V N 2.329 122.252 119.914 0.014 0.000 2.719 148 V HA 0.070 4.191 4.120 0.002 0.000 0.252 148 V C 0.963 177.067 176.094 0.016 0.000 1.065 148 V CA 1.454 63.758 62.300 0.007 0.000 1.086 148 V CB -0.458 31.364 31.823 -0.001 0.000 0.700 148 V HN 0.789 nan 8.190 nan 0.000 0.467 149 K N 0.095 120.510 120.400 0.025 0.000 2.569 149 K HA 0.420 4.741 4.320 0.002 0.000 0.259 149 K C -1.089 175.536 176.600 0.042 0.000 0.932 149 K CA -0.223 56.081 56.287 0.028 0.000 0.833 149 K CB 2.243 34.760 32.500 0.029 0.000 1.340 149 K HN 0.225 nan 8.250 nan 0.000 0.429 150 T N -1.178 113.401 114.554 0.042 0.000 2.901 150 T HA 0.685 5.037 4.350 0.002 0.000 0.293 150 T C -1.227 173.520 174.700 0.078 0.000 1.084 150 T CA -0.807 61.336 62.100 0.071 0.000 1.008 150 T CB 1.842 70.734 68.868 0.042 0.000 1.170 150 T HN 0.312 nan 8.240 nan 0.000 0.509 151 V N 1.581 121.570 119.914 0.124 0.000 2.808 151 V HA 0.609 4.730 4.120 0.002 0.000 0.308 151 V C -2.887 173.336 176.094 0.215 0.000 1.099 151 V CA -2.331 60.049 62.300 0.133 0.000 0.920 151 V CB 2.241 34.131 31.823 0.111 0.000 1.014 151 V HN 0.870 nan 8.190 nan 0.000 0.425 152 P HA 0.222 nan 4.420 nan 0.000 0.268 152 P C -1.509 176.018 177.300 0.378 0.000 1.208 152 P CA 0.514 63.766 63.100 0.253 0.000 0.777 152 P CB 0.305 32.104 31.700 0.165 0.000 0.875 153 W N 2.340 123.731 121.300 0.151 0.000 2.923 153 W HA 0.502 5.166 4.660 0.006 0.000 0.373 153 W C -2.026 174.575 176.519 0.138 0.000 1.205 153 W CA -0.380 57.057 57.345 0.154 0.000 1.180 153 W CB 1.119 30.699 29.460 0.200 0.000 1.477 153 W HN 0.220 nan 8.180 nan 0.000 0.581 154 N N 1.668 119.872 118.700 -0.826 0.000 2.500 154 N HA 0.330 5.071 4.740 0.002 0.000 0.291 154 N C -1.946 172.844 175.510 -1.200 0.000 1.092 154 N CA -0.291 52.326 53.050 -0.721 0.000 0.890 154 N CB 2.103 40.389 38.487 -0.334 0.000 1.466 154 N HN 0.369 nan 8.380 nan 0.000 0.507 155 S N 2.818 117.943 115.700 -0.959 0.000 2.448 155 S HA 0.365 4.836 4.470 0.002 0.000 0.279 155 S C -0.519 173.892 174.600 -0.315 0.000 1.195 155 S CA -0.437 57.332 58.200 -0.720 0.000 1.051 155 S CB -0.089 62.926 63.200 -0.308 0.000 0.948 155 S HN 0.343 nan 8.310 nan 0.000 0.493 156 V N 5.544 125.322 119.914 -0.227 0.000 2.370 156 V HA 0.327 4.448 4.120 0.002 0.000 0.279 156 V C 0.703 176.765 176.094 -0.053 0.000 1.029 156 V CA -0.675 61.555 62.300 -0.118 0.000 0.870 156 V CB 1.356 33.120 31.823 -0.099 0.000 0.984 156 V HN 0.919 nan 8.190 nan 0.000 0.451 157 S N 4.142 119.819 115.700 -0.037 0.000 2.552 157 S HA 0.349 4.820 4.470 0.002 0.000 0.289 157 S C 1.469 176.063 174.600 -0.009 0.000 1.304 157 S CA 0.837 59.028 58.200 -0.014 0.000 1.063 157 S CB 0.167 63.359 63.200 -0.012 0.000 0.848 157 S HN 1.857 nan 8.310 nan 0.000 0.499 158 G N 2.779 111.579 108.800 0.001 0.000 2.196 158 G HA2 -0.211 3.750 3.960 0.002 0.000 0.268 158 G HA3 -0.211 3.750 3.960 0.002 0.000 0.268 158 G C 0.262 175.160 174.900 -0.003 0.000 0.975 158 G CA 0.355 45.456 45.100 0.002 0.000 0.648 158 G HN 1.437 nan 8.290 nan 0.000 0.538 159 A N -0.150 122.665 122.820 -0.008 0.000 2.331 159 A HA 0.705 5.026 4.320 0.002 0.000 0.283 159 A C 0.408 177.966 177.584 -0.043 0.000 1.142 159 A CA 0.001 52.024 52.037 -0.023 0.000 0.812 159 A CB 1.298 20.280 19.000 -0.031 0.000 1.074 159 A HN 1.027 nan 8.150 nan 0.000 0.497 160 V N 3.695 123.571 119.914 -0.063 0.000 2.461 160 V HA 0.304 4.426 4.120 0.002 0.000 0.275 160 V C 0.021 176.002 176.094 -0.188 0.000 1.047 160 V CA -0.113 62.117 62.300 -0.116 0.000 0.955 160 V CB 1.117 32.896 31.823 -0.073 0.000 0.988 160 V HN 0.612 nan 8.190 nan 0.000 0.471 161 V N 5.782 125.456 119.914 -0.400 0.000 2.513 161 V HA 0.499 4.621 4.120 0.002 0.000 0.299 161 V C -0.083 175.726 176.094 -0.474 0.000 1.035 161 V CA -1.049 60.964 62.300 -0.478 0.000 0.889 161 V CB 1.840 33.181 31.823 -0.804 0.000 0.988 161 V HN 0.785 nan 8.190 nan 0.000 0.440 162 K N 3.095 123.326 120.400 -0.281 0.000 2.274 162 K HA 0.762 5.084 4.320 0.002 0.000 0.262 162 K C -1.372 175.069 176.600 -0.264 0.000 0.961 162 K CA -0.584 55.560 56.287 -0.238 0.000 0.833 162 K CB 2.290 34.706 32.500 -0.140 0.000 1.102 162 K HN 0.460 nan 8.250 nan 0.000 0.436 163 V N 1.831 121.481 119.914 -0.440 0.000 2.680 163 V HA 0.452 4.573 4.120 0.002 0.000 0.309 163 V C -0.366 175.414 176.094 -0.523 0.000 1.052 163 V CA -0.726 61.286 62.300 -0.479 0.000 0.908 163 V CB 2.138 33.593 31.823 -0.614 0.000 1.001 163 V HN 0.761 nan 8.190 nan 0.000 0.431 164 T N 3.118 117.521 114.554 -0.251 0.000 2.879 164 T HA 0.616 4.967 4.350 0.002 0.000 0.290 164 T C -0.747 173.927 174.700 -0.043 0.000 0.993 164 T CA -0.376 61.631 62.100 -0.155 0.000 0.975 164 T CB 1.621 70.434 68.868 -0.092 0.000 0.981 164 T HN 0.395 nan 8.240 nan 0.000 0.439 165 V N 4.767 124.694 119.914 0.022 0.000 2.555 165 V HA 0.613 4.734 4.120 0.002 0.000 0.302 165 V C -0.404 175.735 176.094 0.075 0.000 1.038 165 V CA -0.847 61.530 62.300 0.129 0.000 0.887 165 V CB 1.791 33.806 31.823 0.320 0.000 0.991 165 V HN 0.801 nan 8.190 nan 0.000 0.434 166 I N 4.216 124.788 120.570 0.004 0.000 2.465 166 I HA 0.431 4.603 4.170 0.002 0.000 0.291 166 I C -1.558 174.450 176.117 -0.181 0.000 1.014 166 I CA -0.753 60.483 61.300 -0.108 0.000 1.093 166 I CB 2.111 40.059 38.000 -0.086 0.000 1.267 166 I HN 0.631 nan 8.210 nan 0.000 0.431 167 Y N 5.262 125.225 120.300 -0.561 0.000 2.326 167 Y HA 0.358 4.909 4.550 0.002 0.000 0.331 167 Y C -0.722 174.997 175.900 -0.301 0.000 0.962 167 Y CA -1.038 56.737 58.100 -0.541 0.000 1.167 167 Y CB 1.275 39.086 38.460 -1.082 0.000 1.148 167 Y HN 0.509 nan 8.280 nan 0.000 0.463 168 D N 3.034 122.993 120.400 -0.735 0.000 2.359 168 D HA 0.160 4.801 4.640 0.002 0.000 0.230 168 D C 0.877 176.773 176.300 -0.674 0.000 1.118 168 D CA 0.150 53.843 54.000 -0.513 0.000 0.844 168 D CB 1.301 41.912 40.800 -0.316 0.000 1.059 168 D HN 0.549 nan 8.370 nan 0.000 0.493 169 S N 2.009 117.470 115.700 -0.398 0.000 2.400 169 S HA -0.197 4.275 4.470 0.002 0.000 0.232 169 S C 1.732 176.246 174.600 -0.144 0.000 1.025 169 S CA 1.089 59.171 58.200 -0.197 0.000 0.993 169 S CB -0.254 62.965 63.200 0.031 0.000 0.808 169 S HN 0.360 nan 8.310 nan 0.000 0.478 170 S N 2.108 117.726 115.700 -0.136 0.000 2.348 170 S HA -0.092 4.380 4.470 0.002 0.000 0.221 170 S C 2.255 176.794 174.600 -0.101 0.000 1.033 170 S CA 1.809 59.955 58.200 -0.090 0.000 1.010 170 S CB -1.002 62.151 63.200 -0.078 0.000 0.891 170 S HN 0.946 nan 8.310 nan 0.000 0.442 171 T N -1.106 113.361 114.554 -0.145 0.000 3.081 171 T HA 0.263 4.614 4.350 0.002 0.000 0.250 171 T C 0.370 174.988 174.700 -0.136 0.000 1.100 171 T CA 0.047 62.074 62.100 -0.121 0.000 1.038 171 T CB -0.425 68.375 68.868 -0.114 0.000 0.962 171 T HN 0.366 nan 8.240 nan 0.000 0.516 172 K N 1.120 121.381 120.400 -0.231 0.000 3.071 172 K HA -0.126 4.195 4.320 0.002 0.000 0.265 172 K C -0.687 175.841 176.600 -0.120 0.000 1.060 172 K CA 0.697 56.876 56.287 -0.179 0.000 0.767 172 K CB -2.470 30.047 32.500 0.028 0.000 1.241 172 K HN 0.454 nan 8.250 nan 0.000 0.486 173 T N 1.219 115.607 114.554 -0.276 0.000 2.767 173 T HA 0.451 4.802 4.350 0.002 0.000 0.288 173 T C -0.352 174.310 174.700 -0.064 0.000 0.963 173 T CA -0.698 61.336 62.100 -0.110 0.000 1.019 173 T CB 1.212 70.016 68.868 -0.108 0.000 0.923 173 T HN 0.225 nan 8.240 nan 0.000 0.468 174 L N 4.565 125.871 121.223 0.139 0.000 2.294 174 L HA 0.596 4.938 4.340 0.002 0.000 0.283 174 L C -0.043 176.898 176.870 0.118 0.000 1.015 174 L CA -0.145 54.830 54.840 0.224 0.000 0.831 174 L CB 0.835 43.081 42.059 0.312 0.000 1.217 174 L HN 0.672 nan 8.230 nan 0.000 0.420 175 S N 4.003 119.747 115.700 0.074 0.000 2.482 175 S HA 0.883 5.355 4.470 0.002 0.000 0.303 175 S C -0.726 173.920 174.600 0.078 0.000 1.091 175 S CA -0.748 57.486 58.200 0.057 0.000 1.057 175 S CB 1.846 65.055 63.200 0.016 0.000 1.031 175 S HN 0.376 nan 8.310 nan 0.000 0.485 176 V N 1.548 121.511 119.914 0.082 0.000 2.540 176 V HA 0.825 4.946 4.120 0.002 0.000 0.302 176 V C -0.084 176.050 176.094 0.067 0.000 1.035 176 V CA -0.763 61.595 62.300 0.096 0.000 0.873 176 V CB 1.459 33.363 31.823 0.135 0.000 0.992 176 V HN 1.203 nan 8.190 nan 0.000 0.428 177 A N 4.553 127.401 122.820 0.046 0.000 2.285 177 A HA 0.790 5.112 4.320 0.002 0.000 0.310 177 A C -0.723 176.876 177.584 0.025 0.000 1.266 177 A CA -0.481 51.575 52.037 0.032 0.000 0.832 177 A CB 1.058 20.063 19.000 0.008 0.000 1.163 177 A HN 0.683 nan 8.150 nan 0.000 0.499 178 V N 2.732 122.682 119.914 0.059 0.000 2.370 178 V HA 0.391 4.513 4.120 0.002 0.000 0.279 178 V C 0.271 176.406 176.094 0.069 0.000 1.029 178 V CA -0.199 62.138 62.300 0.061 0.000 0.870 178 V CB 1.394 33.275 31.823 0.096 0.000 0.984 178 V HN 0.826 nan 8.190 nan 0.000 0.451 179 T N 5.117 119.682 114.554 0.020 0.000 2.781 179 T HA 0.315 4.666 4.350 0.002 0.000 0.305 179 T C 0.201 174.930 174.700 0.048 0.000 1.001 179 T CA -0.382 61.736 62.100 0.030 0.000 0.950 179 T CB 0.156 69.017 68.868 -0.012 0.000 0.955 179 T HN 0.662 nan 8.240 nan 0.000 0.471 180 N N 1.764 120.532 118.700 0.113 0.000 2.326 180 N HA 0.086 4.827 4.740 0.002 0.000 0.239 180 N C 1.236 176.769 175.510 0.038 0.000 1.301 180 N CA -0.353 52.767 53.050 0.118 0.000 0.909 180 N CB 0.450 39.025 38.487 0.147 0.000 1.156 180 N HN 0.547 nan 8.380 nan 0.000 0.462 181 D N -0.058 120.352 120.400 0.016 0.000 2.149 181 D HA -0.188 4.454 4.640 0.002 0.000 0.198 181 D C 0.783 177.082 176.300 -0.001 0.000 0.990 181 D CA 1.372 55.367 54.000 -0.007 0.000 0.839 181 D CB -0.199 40.590 40.800 -0.018 0.000 0.948 181 D HN 0.757 nan 8.370 nan 0.000 0.460 182 N N -1.877 116.826 118.700 0.006 0.000 2.434 182 N HA 0.095 4.836 4.740 0.002 0.000 0.196 182 N C 1.341 176.860 175.510 0.014 0.000 1.183 182 N CA 0.557 53.611 53.050 0.007 0.000 0.849 182 N CB 0.534 39.025 38.487 0.005 0.000 0.992 182 N HN 0.231 nan 8.380 nan 0.000 0.460 183 G N 0.381 109.191 108.800 0.018 0.000 2.336 183 G HA2 -0.296 3.665 3.960 0.002 0.000 0.233 183 G HA3 -0.296 3.665 3.960 0.002 0.000 0.233 183 G C -0.349 174.570 174.900 0.032 0.000 1.053 183 G CA 0.209 45.320 45.100 0.019 0.000 0.625 183 G HN 0.496 nan 8.290 nan 0.000 0.511 184 D N 1.309 121.736 120.400 0.044 0.000 2.423 184 D HA 0.485 5.126 4.640 0.002 0.000 0.238 184 D C 1.034 177.382 176.300 0.080 0.000 1.142 184 D CA 0.864 54.900 54.000 0.059 0.000 0.884 184 D CB 0.720 41.560 40.800 0.067 0.000 1.199 184 D HN 0.854 nan 8.370 nan 0.000 0.438 185 I N -2.164 118.453 120.570 0.077 0.000 2.530 185 I HA 0.555 4.726 4.170 0.002 0.000 0.297 185 I C -0.611 175.571 176.117 0.109 0.000 1.011 185 I CA -0.696 60.656 61.300 0.086 0.000 1.107 185 I CB 2.147 40.179 38.000 0.054 0.000 1.285 185 I HN 0.006 nan 8.210 nan 0.000 0.436 186 T N 3.550 118.184 114.554 0.133 0.000 2.807 186 T HA 0.639 4.990 4.350 0.002 0.000 0.279 186 T C -0.038 174.719 174.700 0.095 0.000 0.993 186 T CA -0.572 61.612 62.100 0.140 0.000 0.970 186 T CB 1.673 70.672 68.868 0.218 0.000 0.950 186 T HN 0.893 nan 8.240 nan 0.000 0.441 187 T N 0.291 114.893 114.554 0.079 0.000 2.916 187 T HA 0.852 5.203 4.350 0.002 0.000 0.292 187 T C -0.801 173.933 174.700 0.057 0.000 1.064 187 T CA -0.931 61.205 62.100 0.060 0.000 1.011 187 T CB 1.697 70.593 68.868 0.047 0.000 1.152 187 T HN 0.693 nan 8.240 nan 0.000 0.510 188 I N 0.483 121.083 120.570 0.050 0.000 2.731 188 I HA 0.646 4.817 4.170 0.002 0.000 0.289 188 I C -1.608 174.538 176.117 0.049 0.000 1.399 188 I CA -0.745 60.583 61.300 0.047 0.000 1.048 188 I CB 1.490 39.515 38.000 0.041 0.000 1.345 188 I HN 1.198 nan 8.210 nan 0.000 0.425 189 A N 5.306 128.152 122.820 0.044 0.000 2.423 189 A HA 0.937 5.258 4.320 0.002 0.000 0.304 189 A C -1.285 176.326 177.584 0.045 0.000 1.104 189 A CA -0.445 51.618 52.037 0.044 0.000 0.757 189 A CB 2.042 21.059 19.000 0.027 0.000 1.313 189 A HN 0.633 nan 8.150 nan 0.000 0.423 190 Q N 0.107 119.940 119.800 0.056 0.000 2.438 190 Q HA 0.465 4.806 4.340 0.002 0.000 0.272 190 Q C -2.217 173.823 176.000 0.067 0.000 0.994 190 Q CA -0.367 55.469 55.803 0.054 0.000 0.887 190 Q CB 1.920 30.694 28.738 0.059 0.000 1.432 190 Q HN 0.712 nan 8.270 nan 0.000 0.392 191 V N 3.924 123.868 119.914 0.049 0.000 2.408 191 V HA 0.543 4.664 4.120 0.002 0.000 0.267 191 V C -0.629 175.511 176.094 0.077 0.000 1.047 191 V CA -0.234 62.100 62.300 0.056 0.000 0.937 191 V CB 1.162 32.998 31.823 0.023 0.000 0.999 191 V HN 0.610 nan 8.190 nan 0.000 0.472 192 V N 4.240 124.240 119.914 0.144 0.000 2.443 192 V HA 0.326 4.447 4.120 0.002 0.000 0.293 192 V C -0.366 175.830 176.094 0.171 0.000 1.021 192 V CA -0.795 61.581 62.300 0.128 0.000 0.848 192 V CB 1.977 33.872 31.823 0.121 0.000 0.998 192 V HN 0.828 nan 8.190 nan 0.000 0.424 193 D N 4.213 124.660 120.400 0.078 0.000 2.453 193 D HA 0.259 4.900 4.640 0.002 0.000 0.223 193 D C 1.099 177.399 176.300 -0.001 0.000 1.183 193 D CA 0.001 54.033 54.000 0.053 0.000 0.933 193 D CB 0.853 41.643 40.800 -0.017 0.000 1.038 193 D HN 0.472 nan 8.370 nan 0.000 0.513 194 L N 2.998 124.240 121.223 0.031 0.000 2.191 194 L HA -0.132 4.209 4.340 0.002 0.000 0.212 194 L C 2.338 179.130 176.870 -0.130 0.000 1.103 194 L CA 0.854 55.670 54.840 -0.039 0.000 0.769 194 L CB -0.229 41.798 42.059 -0.055 0.000 0.908 194 L HN 0.397 nan 8.230 nan 0.000 0.438 195 K N 0.534 120.745 120.400 -0.315 0.000 2.283 195 K HA -0.120 4.202 4.320 0.002 0.000 0.202 195 K C 1.866 178.041 176.600 -0.708 0.000 1.048 195 K CA 1.135 56.849 56.287 -0.957 0.000 0.948 195 K CB 0.110 32.056 32.500 -0.923 0.000 0.742 195 K HN 0.282 nan 8.250 nan 0.000 0.458 196 A N 0.289 122.915 122.820 -0.323 0.000 2.115 196 A HA 0.078 4.399 4.320 0.002 0.000 0.211 196 A C 1.491 179.031 177.584 -0.073 0.000 1.169 196 A CA 0.287 52.212 52.037 -0.187 0.000 0.787 196 A CB 0.190 19.110 19.000 -0.134 0.000 0.858 196 A HN 0.065 nan 8.150 nan 0.000 0.474 197 K N -0.733 119.643 120.400 -0.040 0.000 2.348 197 K HA 0.398 4.720 4.320 0.002 0.000 0.194 197 K C 0.046 176.738 176.600 0.153 0.000 1.052 197 K CA 0.389 56.694 56.287 0.030 0.000 1.004 197 K CB 0.167 32.663 32.500 -0.007 0.000 0.873 197 K HN 0.417 nan 8.250 nan 0.000 0.523 198 L N 1.923 123.228 121.223 0.136 0.000 2.333 198 L HA 0.420 4.761 4.340 0.002 0.000 0.263 198 L C -2.388 174.702 176.870 0.366 0.000 1.014 198 L CA -2.274 52.675 54.840 0.183 0.000 0.820 198 L CB 2.319 44.417 42.059 0.064 0.000 1.352 198 L HN -0.149 nan 8.230 nan 0.000 0.421 199 P HA 0.140 nan 4.420 nan 0.000 0.277 199 P C -0.194 177.225 177.300 0.199 0.000 1.271 199 P CA -0.328 62.950 63.100 0.296 0.000 0.795 199 P CB 0.812 32.573 31.700 0.102 0.000 1.101 200 E N -0.115 119.888 120.200 -0.329 0.000 2.085 200 E HA -0.164 4.187 4.350 0.002 0.000 0.194 200 E C 0.424 176.846 176.600 -0.297 0.000 0.994 200 E CA 1.284 57.179 56.400 -0.842 0.000 0.801 200 E CB -0.168 28.974 29.700 -0.929 0.000 0.743 200 E HN 0.357 nan 8.360 nan 0.000 0.453 201 R N 0.596 120.997 120.500 -0.166 0.000 2.346 201 R HA 0.332 4.673 4.340 0.002 0.000 0.311 201 R C -0.502 175.762 176.300 -0.061 0.000 0.983 201 R CA -0.429 55.623 56.100 -0.081 0.000 0.880 201 R CB 1.720 31.974 30.300 -0.077 0.000 1.100 201 R HN -0.033 nan 8.270 nan 0.000 0.453 202 V N -1.455 118.429 119.914 -0.049 0.000 3.156 202 V HA 0.667 4.788 4.120 0.002 0.000 0.310 202 V C -0.930 175.093 176.094 -0.119 0.000 1.234 202 V CA -1.121 61.102 62.300 -0.129 0.000 1.065 202 V CB 2.450 34.134 31.823 -0.232 0.000 1.088 202 V HN 0.582 nan 8.190 nan 0.000 0.451 203 K N 0.338 120.597 120.400 -0.235 0.000 2.426 203 K HA 0.696 5.017 4.320 0.002 0.000 0.251 203 K C -1.976 174.375 176.600 -0.414 0.000 0.941 203 K CA -0.348 55.838 56.287 -0.169 0.000 0.808 203 K CB 2.474 34.886 32.500 -0.147 0.000 1.265 203 K HN 0.578 nan 8.250 nan 0.000 0.432 204 F N 0.053 119.829 119.950 -0.291 0.000 2.470 204 F HA 0.691 5.219 4.527 0.002 0.000 0.329 204 F C 0.855 176.351 175.800 -0.507 0.000 1.072 204 F CA -0.062 57.675 58.000 -0.438 0.000 0.989 204 F CB 2.271 41.154 39.000 -0.195 0.000 1.193 204 F HN 0.676 nan 8.300 nan 0.000 0.481 205 G N 0.737 108.994 108.800 -0.905 0.000 2.430 205 G HA2 0.553 4.515 3.960 0.002 0.000 0.300 205 G HA3 0.553 4.515 3.960 0.002 0.000 0.300 205 G C -2.337 171.860 174.900 -1.172 0.000 1.330 205 G CA -0.762 43.741 45.100 -0.995 0.000 0.813 205 G HN 0.254 nan 8.290 nan 0.000 0.487 206 F N 0.186 119.967 119.950 -0.281 0.000 2.551 206 F HA 0.834 5.362 4.527 0.002 0.000 0.316 206 F C 0.494 176.339 175.800 0.076 0.000 1.089 206 F CA -0.803 57.134 58.000 -0.106 0.000 0.915 206 F CB 2.690 41.514 39.000 -0.294 0.000 1.186 206 F HN 0.509 nan 8.300 nan 0.000 0.456 207 S N 1.462 117.294 115.700 0.221 0.000 2.546 207 S HA 0.946 5.417 4.470 0.002 0.000 0.274 207 S C -1.298 173.226 174.600 -0.128 0.000 1.121 207 S CA -0.276 57.918 58.200 -0.010 0.000 0.887 207 S CB 1.465 64.521 63.200 -0.241 0.000 1.094 207 S HN 1.035 nan 8.310 nan 0.000 0.474 208 A N 1.913 124.597 122.820 -0.227 0.000 2.566 208 A HA 0.978 5.299 4.320 0.002 0.000 0.292 208 A C -0.552 176.795 177.584 -0.394 0.000 1.112 208 A CA -0.313 51.477 52.037 -0.411 0.000 0.707 208 A CB 1.442 20.044 19.000 -0.663 0.000 1.302 208 A HN 1.773 nan 8.150 nan 0.000 0.409 209 S N -1.146 114.290 115.700 -0.441 0.000 2.643 209 S HA 0.930 5.401 4.470 0.002 0.000 0.270 209 S C -0.233 174.268 174.600 -0.165 0.000 1.166 209 S CA -0.118 57.928 58.200 -0.258 0.000 0.815 209 S CB 1.062 64.149 63.200 -0.188 0.000 1.139 209 S HN 2.414 nan 8.310 nan 0.000 0.472 210 G N -0.104 108.634 108.800 -0.103 0.000 2.721 210 G HA2 0.758 4.719 3.960 0.002 0.000 0.296 210 G HA3 0.758 4.719 3.960 0.002 0.000 0.296 210 G C -0.595 174.255 174.900 -0.082 0.000 1.383 210 G CA -0.076 44.988 45.100 -0.061 0.000 0.788 210 G HN 1.566 nan 8.290 nan 0.000 0.500 211 S N -1.443 114.206 115.700 -0.085 0.000 3.379 211 S HA 0.538 5.009 4.470 0.002 0.000 0.273 211 S C 1.317 175.878 174.600 -0.065 0.000 1.027 211 S CA -0.131 58.024 58.200 -0.075 0.000 1.098 211 S CB 0.667 63.815 63.200 -0.086 0.000 1.317 211 S HN 0.746 nan 8.310 nan 0.000 0.715 212 L N 0.432 121.639 121.223 -0.027 0.000 2.049 212 L HA 0.317 4.659 4.340 0.002 0.000 0.203 212 L C 2.038 178.972 176.870 0.106 0.000 1.074 212 L CA 1.624 56.472 54.840 0.014 0.000 0.749 212 L CB -0.793 41.283 42.059 0.028 0.000 0.907 212 L HN 0.865 nan 8.230 nan 0.000 0.439 213 G N -1.164 107.711 108.800 0.124 0.000 3.088 213 G HA2 0.180 4.141 3.960 0.002 0.000 0.217 213 G HA3 0.180 4.141 3.960 0.002 0.000 0.217 213 G C 0.539 175.589 174.900 0.251 0.000 1.159 213 G CA 0.367 45.623 45.100 0.259 0.000 0.760 213 G HN 0.445 nan 8.290 nan 0.000 0.550 214 G N 0.511 109.359 108.800 0.080 0.000 2.522 214 G HA2 0.639 4.601 3.960 0.002 0.000 0.318 214 G HA3 0.639 4.601 3.960 0.002 0.000 0.318 214 G C -0.484 174.412 174.900 -0.008 0.000 1.192 214 G CA -0.668 44.447 45.100 0.026 0.000 0.988 214 G HN 0.250 nan 8.290 nan 0.000 0.480 215 R N 1.260 121.777 120.500 0.030 0.000 2.707 215 R HA 0.649 4.991 4.340 0.002 0.000 0.272 215 R C -0.769 175.540 176.300 0.014 0.000 1.011 215 R CA -0.924 55.142 56.100 -0.056 0.000 0.893 215 R CB 2.432 32.514 30.300 -0.364 0.000 1.233 215 R HN 0.760 nan 8.270 nan 0.000 0.464 216 Q N 0.860 120.650 119.800 -0.016 0.000 2.841 216 Q HA 0.418 4.759 4.340 0.002 0.000 0.309 216 Q C -1.390 174.518 176.000 -0.153 0.000 0.868 216 Q CA -0.954 54.795 55.803 -0.090 0.000 0.760 216 Q CB 1.109 29.752 28.738 -0.159 0.000 1.454 216 Q HN 0.485 nan 8.270 nan 0.000 0.449 217 I N 1.734 122.203 120.570 -0.168 0.000 2.325 217 I HA 0.301 4.472 4.170 0.002 0.000 0.291 217 I C -0.888 175.099 176.117 -0.216 0.000 1.019 217 I CA -0.564 60.670 61.300 -0.109 0.000 1.302 217 I CB 0.580 38.555 38.000 -0.041 0.000 1.401 217 I HN 0.498 nan 8.210 nan 0.000 0.485 218 H N 6.651 125.723 119.070 0.002 0.000 2.638 218 H HA 0.557 5.115 4.556 0.003 0.000 0.303 218 H C -0.774 174.550 175.328 -0.007 0.000 1.034 218 H CA -0.373 55.675 56.048 0.000 0.000 1.225 218 H CB 0.906 30.645 29.762 -0.038 0.000 1.394 218 H HN 0.386 nan 8.280 nan 0.000 0.477 219 L N 3.792 125.084 121.223 0.115 0.000 2.334 219 L HA 0.459 4.800 4.340 0.002 0.000 0.276 219 L C -0.532 176.383 176.870 0.074 0.000 1.014 219 L CA -0.941 53.948 54.840 0.081 0.000 0.815 219 L CB 1.783 43.892 42.059 0.083 0.000 1.268 219 L HN 0.500 nan 8.230 nan 0.000 0.428 220 I N 2.617 123.195 120.570 0.013 0.000 2.355 220 I HA 0.323 4.494 4.170 0.002 0.000 0.288 220 I C 0.741 176.985 176.117 0.212 0.000 0.999 220 I CA -0.130 61.150 61.300 -0.033 0.000 1.163 220 I CB 1.543 39.357 38.000 -0.309 0.000 1.316 220 I HN 0.709 nan 8.210 nan 0.000 0.454 221 R N 3.073 123.712 120.500 0.231 0.000 2.128 221 R HA 0.132 4.474 4.340 0.002 0.000 0.211 221 R C 0.363 176.839 176.300 0.294 0.000 1.067 221 R CA 0.422 56.671 56.100 0.249 0.000 1.010 221 R CB 0.311 30.693 30.300 0.138 0.000 0.922 221 R HN 0.748 nan 8.270 nan 0.000 0.457 222 S N -1.532 114.381 115.700 0.355 0.000 2.588 222 S HA 0.498 4.970 4.470 0.002 0.000 0.269 222 S C -2.156 172.840 174.600 0.660 0.000 1.157 222 S CA -0.978 57.443 58.200 0.368 0.000 0.824 222 S CB 2.020 65.354 63.200 0.223 0.000 1.126 222 S HN 0.264 nan 8.310 nan 0.000 0.464 223 W N 2.328 123.917 121.300 0.482 0.000 3.651 223 W HA 0.586 5.248 4.660 0.002 0.000 0.322 223 W C -1.407 175.423 176.519 0.518 0.000 1.132 223 W CA -0.372 57.362 57.345 0.647 0.000 1.277 223 W CB 1.303 31.348 29.460 0.974 0.000 1.249 223 W HN 1.169 nan 8.180 nan 0.000 0.448 224 S N 4.723 120.636 115.700 0.356 0.000 2.482 224 S HA 0.887 5.359 4.470 0.002 0.000 0.303 224 S C -1.367 173.064 174.600 -0.282 0.000 1.091 224 S CA -0.542 57.614 58.200 -0.073 0.000 1.057 224 S CB 2.513 65.693 63.200 -0.032 0.000 1.031 224 S HN 0.590 nan 8.310 nan 0.000 0.485 225 F N 0.926 120.263 119.950 -1.022 0.000 2.619 225 F HA 0.728 5.256 4.527 0.002 0.000 0.308 225 F C -1.312 173.934 175.800 -0.924 0.000 1.097 225 F CA -0.040 57.300 58.000 -1.099 0.000 0.953 225 F CB 2.091 39.946 39.000 -1.908 0.000 1.287 225 F HN 0.751 nan 8.300 nan 0.000 0.446 226 T N 2.935 116.724 114.554 -1.276 0.000 3.105 226 T HA 0.592 4.943 4.350 0.002 0.000 0.321 226 T C -1.549 172.644 174.700 -0.845 0.000 1.135 226 T CA -0.845 60.775 62.100 -0.799 0.000 1.053 226 T CB 1.516 70.135 68.868 -0.416 0.000 1.133 226 T HN 0.746 nan 8.240 nan 0.000 0.463 227 S N 1.270 116.703 115.700 -0.444 0.000 2.540 227 S HA 0.854 5.326 4.470 0.002 0.000 0.275 227 S C -1.011 173.580 174.600 -0.015 0.000 1.123 227 S CA -0.800 57.304 58.200 -0.160 0.000 0.907 227 S CB 2.105 65.309 63.200 0.007 0.000 1.081 227 S HN 0.554 nan 8.310 nan 0.000 0.476 228 T N 2.891 117.467 114.554 0.036 0.000 2.879 228 T HA 0.575 4.926 4.350 0.002 0.000 0.290 228 T C -1.326 173.426 174.700 0.088 0.000 0.993 228 T CA -0.471 61.655 62.100 0.044 0.000 0.975 228 T CB 1.248 70.122 68.868 0.009 0.000 0.981 228 T HN 0.675 nan 8.240 nan 0.000 0.439 229 L N 4.594 125.872 121.223 0.091 0.000 2.313 229 L HA 0.574 4.915 4.340 0.002 0.000 0.283 229 L C -0.781 176.135 176.870 0.077 0.000 1.013 229 L CA -0.856 54.048 54.840 0.108 0.000 0.816 229 L CB 0.727 42.859 42.059 0.121 0.000 1.236 229 L HN 0.516 nan 8.230 nan 0.000 0.419 230 I N 4.569 125.184 120.570 0.076 0.000 2.421 230 I HA 0.107 4.278 4.170 0.002 0.000 0.291 230 I C 0.590 176.742 176.117 0.058 0.000 1.089 230 I CA 0.107 61.440 61.300 0.056 0.000 1.354 230 I CB 0.274 38.304 38.000 0.049 0.000 1.413 230 I HN 0.696 nan 8.210 nan 0.000 0.513 231 T N 2.059 116.641 114.554 0.046 0.000 3.598 231 T HA 0.463 4.815 4.350 0.002 0.000 0.343 231 T C 0.277 174.997 174.700 0.034 0.000 1.697 231 T CA -0.539 61.586 62.100 0.042 0.000 1.247 231 T CB 0.385 69.274 68.868 0.035 0.000 1.210 231 T HN 0.746 nan 8.240 nan 0.000 0.820 232 T N 0.000 114.576 114.554 0.037 0.000 3.816 232 T HA 0.000 4.351 4.350 0.002 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