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 1rir_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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 E N 0.803 121.026 120.200 0.039 0.000 2.089 2 E HA 0.562 4.912 4.350 -0.000 0.000 0.284 2 E C -0.833 175.798 176.600 0.052 0.000 1.023 2 E CA 0.038 56.464 56.400 0.044 0.000 0.819 2 E CB 0.676 30.407 29.700 0.050 0.000 1.076 2 E HN 0.531 nan 8.360 nan 0.000 0.396 3 T N 3.335 117.915 114.554 0.043 0.000 2.861 3 T HA 0.378 4.728 4.350 -0.000 0.000 0.287 3 T C -0.845 173.885 174.700 0.049 0.000 1.003 3 T CA -0.657 61.468 62.100 0.041 0.000 0.977 3 T CB 1.495 70.370 68.868 0.011 0.000 0.996 3 T HN 0.229 nan 8.240 nan 0.000 0.448 4 V N 2.766 122.723 119.914 0.072 0.000 2.459 4 V HA 0.862 4.981 4.120 -0.000 0.000 0.295 4 V C -0.128 175.980 176.094 0.025 0.000 1.029 4 V CA -0.854 61.501 62.300 0.092 0.000 0.874 4 V CB 1.321 33.243 31.823 0.166 0.000 0.985 4 V HN 1.061 nan 8.190 nan 0.000 0.438 5 S N 4.550 120.237 115.700 -0.021 0.000 2.626 5 S HA 0.814 5.283 4.470 -0.000 0.000 0.275 5 S C -1.066 173.440 174.600 -0.158 0.000 1.175 5 S CA -0.743 57.349 58.200 -0.179 0.000 0.982 5 S CB 1.265 64.367 63.200 -0.163 0.000 1.093 5 S HN 0.932 nan 8.310 nan 0.000 0.472 6 F N 0.525 120.276 119.950 -0.332 0.000 2.640 6 F HA 0.935 5.461 4.527 -0.000 0.000 0.324 6 F C -0.639 174.823 175.800 -0.563 0.000 1.077 6 F CA -1.089 56.621 58.000 -0.482 0.000 0.965 6 F CB 1.255 39.871 39.000 -0.641 0.000 1.351 6 F HN 0.652 nan 8.300 nan 0.000 0.487 7 N N 0.174 118.599 118.700 -0.458 0.000 2.537 7 N HA 0.483 5.223 4.740 -0.000 0.000 0.281 7 N C -2.379 172.842 175.510 -0.482 0.000 1.097 7 N CA -0.444 52.371 53.050 -0.393 0.000 0.964 7 N CB 1.213 39.566 38.487 -0.222 0.000 1.588 7 N HN 0.577 nan 8.380 nan 0.000 0.511 8 F N 2.166 122.160 119.950 0.074 0.000 2.460 8 F HA 0.484 5.011 4.527 -0.000 0.000 0.341 8 F C 1.124 176.843 175.800 -0.136 0.000 1.130 8 F CA -0.849 57.084 58.000 -0.110 0.000 0.962 8 F CB 1.680 40.533 39.000 -0.244 0.000 1.171 8 F HN 0.452 nan 8.300 nan 0.000 0.436 9 N N 0.750 119.458 118.700 0.013 0.000 2.254 9 N HA 0.047 4.787 4.740 -0.000 0.000 0.190 9 N C -0.129 175.360 175.510 -0.035 0.000 1.107 9 N CA 0.308 53.369 53.050 0.019 0.000 0.869 9 N CB 0.703 39.205 38.487 0.025 0.000 0.983 9 N HN 0.609 nan 8.380 nan 0.000 0.487 10 S N -1.008 114.576 115.700 -0.194 0.000 2.615 10 S HA 0.706 5.176 4.470 -0.000 0.000 0.269 10 S C -1.247 173.060 174.600 -0.488 0.000 1.161 10 S CA -0.803 57.299 58.200 -0.164 0.000 0.817 10 S CB 1.487 64.682 63.200 -0.008 0.000 1.131 10 S HN -0.070 nan 8.310 nan 0.000 0.467 11 F N 0.644 120.662 119.950 0.112 0.000 2.640 11 F HA 0.871 5.398 4.527 -0.000 0.000 0.324 11 F C 0.116 175.966 175.800 0.084 0.000 1.077 11 F CA -0.181 57.872 58.000 0.087 0.000 0.965 11 F CB 2.443 41.496 39.000 0.087 0.000 1.351 11 F HN 1.027 nan 8.300 nan 0.000 0.487 12 S N -0.774 115.109 115.700 0.305 0.000 2.570 12 S HA 0.370 4.840 4.470 -0.000 0.000 0.286 12 S C -1.487 173.256 174.600 0.238 0.000 1.143 12 S CA -1.237 57.081 58.200 0.197 0.000 0.921 12 S CB 1.038 64.315 63.200 0.128 0.000 1.108 12 S HN 0.618 nan 8.310 nan 0.000 0.456 13 E N 0.947 121.267 120.200 0.199 0.000 2.442 13 E HA 0.428 4.778 4.350 -0.000 0.000 0.260 13 E C 1.346 178.053 176.600 0.178 0.000 1.148 13 E CA 0.462 57.025 56.400 0.272 0.000 0.976 13 E CB -0.007 29.772 29.700 0.133 0.000 0.967 13 E HN 1.498 nan 8.360 nan 0.000 0.454 14 G N 1.632 110.525 108.800 0.156 0.000 2.225 14 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.254 14 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.254 14 G C 0.141 175.064 174.900 0.037 0.000 0.988 14 G CA 0.365 45.509 45.100 0.073 0.000 0.625 14 G HN 0.683 nan 8.290 nan 0.000 0.527 15 N N 1.623 120.348 118.700 0.041 0.000 2.420 15 N HA 0.388 5.128 4.740 -0.000 0.000 0.262 15 N C -0.407 175.059 175.510 -0.073 0.000 1.144 15 N CA -0.999 52.053 53.050 0.004 0.000 0.952 15 N CB 1.124 39.630 38.487 0.031 0.000 1.081 15 N HN 0.101 nan 8.380 nan 0.000 0.480 16 P HA -0.058 nan 4.420 nan 0.000 0.239 16 P C 0.394 177.582 177.300 -0.187 0.000 1.184 16 P CA 0.526 63.557 63.100 -0.115 0.000 0.760 16 P CB 0.199 31.851 31.700 -0.079 0.000 0.884 17 A N -0.509 122.204 122.820 -0.178 0.000 2.169 17 A HA 0.188 4.508 4.320 -0.000 0.000 0.212 17 A C 1.167 178.487 177.584 -0.440 0.000 1.153 17 A CA 0.362 52.226 52.037 -0.289 0.000 0.756 17 A CB -0.372 18.613 19.000 -0.024 0.000 0.813 17 A HN 0.195 nan 8.150 nan 0.000 0.471 18 I N 0.279 120.611 120.570 -0.396 0.000 2.533 18 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 18 I C -1.141 174.584 176.117 -0.652 0.000 1.056 18 I CA -0.547 60.445 61.300 -0.514 0.000 1.057 18 I CB 2.213 39.869 38.000 -0.572 0.000 1.240 18 I HN 0.164 nan 8.210 nan 0.000 0.423 19 N N 5.693 124.075 118.700 -0.529 0.000 2.421 19 N HA 0.491 5.231 4.740 -0.000 0.000 0.285 19 N C -1.502 173.771 175.510 -0.396 0.000 1.027 19 N CA -0.603 52.200 53.050 -0.413 0.000 0.918 19 N CB 1.429 39.788 38.487 -0.213 0.000 1.152 19 N HN 0.248 nan 8.380 nan 0.000 0.485 20 F N 1.593 121.515 119.950 -0.047 0.000 2.361 20 F HA 0.286 4.813 4.527 -0.000 0.000 0.364 20 F C 0.386 176.163 175.800 -0.039 0.000 1.117 20 F CA -0.627 57.345 58.000 -0.046 0.000 1.071 20 F CB 1.053 40.023 39.000 -0.051 0.000 1.188 20 F HN 0.211 nan 8.300 nan 0.000 0.464 21 Q N 2.348 122.235 119.800 0.144 0.000 2.348 21 Q HA 0.634 4.974 4.340 -0.000 0.000 0.265 21 Q C 0.435 176.460 176.000 0.041 0.000 0.998 21 Q CA -0.461 55.381 55.803 0.065 0.000 0.831 21 Q CB 2.162 30.919 28.738 0.032 0.000 1.251 21 Q HN 0.957 nan 8.270 nan 0.000 0.456 22 G N 2.369 111.180 108.800 0.018 0.000 2.416 22 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.203 22 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.203 22 G C -0.695 174.190 174.900 -0.025 0.000 1.227 22 G CA -0.636 44.458 45.100 -0.010 0.000 1.041 22 G HN 0.655 nan 8.290 nan 0.000 0.546 23 D N 0.934 121.309 120.400 -0.042 0.000 2.504 23 D HA 0.245 4.885 4.640 -0.000 0.000 0.243 23 D C 1.027 177.273 176.300 -0.090 0.000 1.203 23 D CA 0.328 54.291 54.000 -0.062 0.000 0.847 23 D CB 0.195 40.959 40.800 -0.060 0.000 0.973 23 D HN 0.384 nan 8.370 nan 0.000 0.490 24 V N 0.830 120.685 119.914 -0.099 0.000 2.508 24 V HA 0.137 4.257 4.120 -0.000 0.000 0.281 24 V C 0.828 176.744 176.094 -0.297 0.000 1.041 24 V CA 0.133 62.324 62.300 -0.183 0.000 1.016 24 V CB 1.350 33.080 31.823 -0.155 0.000 0.984 24 V HN 0.054 nan 8.190 nan 0.000 0.478 25 T N 4.748 119.126 114.554 -0.293 0.000 2.881 25 T HA 0.503 4.853 4.350 -0.000 0.000 0.291 25 T C -0.778 173.744 174.700 -0.297 0.000 0.990 25 T CA -0.409 61.522 62.100 -0.282 0.000 0.976 25 T CB 1.239 70.005 68.868 -0.170 0.000 0.970 25 T HN 0.360 nan 8.240 nan 0.000 0.438 26 V N 7.226 126.942 119.914 -0.330 0.000 2.432 26 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 26 V C 0.711 176.745 176.094 -0.100 0.000 1.046 26 V CA -0.657 61.511 62.300 -0.219 0.000 0.945 26 V CB 0.695 32.403 31.823 -0.192 0.000 0.992 26 V HN 0.783 nan 8.190 nan 0.000 0.471 27 L N 3.959 125.149 121.223 -0.055 0.000 2.464 27 L HA 0.196 4.536 4.340 -0.000 0.000 0.264 27 L C 1.555 178.428 176.870 0.005 0.000 1.199 27 L CA -0.087 54.738 54.840 -0.024 0.000 0.818 27 L CB 1.232 43.284 42.059 -0.012 0.000 1.102 27 L HN 0.837 nan 8.230 nan 0.000 0.473 28 S N -0.231 115.472 115.700 0.004 0.000 2.803 28 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 28 S C 0.667 175.284 174.600 0.028 0.000 0.962 28 S CA 0.215 58.423 58.200 0.015 0.000 0.968 28 S CB -0.781 62.423 63.200 0.007 0.000 0.786 28 S HN 0.819 nan 8.310 nan 0.000 0.527 29 N N -0.204 118.520 118.700 0.039 0.000 2.387 29 N HA 0.185 4.925 4.740 -0.000 0.000 0.259 29 N C 0.774 176.332 175.510 0.080 0.000 1.369 29 N CA 0.130 53.210 53.050 0.050 0.000 0.867 29 N CB -0.148 38.365 38.487 0.042 0.000 1.341 29 N HN 0.431 nan 8.380 nan 0.000 0.495 30 G N 0.722 109.583 108.800 0.101 0.000 2.179 30 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 30 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 30 G C -0.718 174.345 174.900 0.272 0.000 1.010 30 G CA 0.192 45.391 45.100 0.165 0.000 0.736 30 G HN 0.611 nan 8.290 nan 0.000 0.513 31 N N -0.843 117.970 118.700 0.188 0.000 2.361 31 N HA 0.643 5.383 4.740 -0.000 0.000 0.302 31 N C -0.217 175.318 175.510 0.041 0.000 1.074 31 N CA -0.887 52.263 53.050 0.168 0.000 0.850 31 N CB 1.449 39.990 38.487 0.091 0.000 1.228 31 N HN 0.117 nan 8.380 nan 0.000 0.491 32 I N 1.737 122.254 120.570 -0.088 0.000 2.331 32 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 32 I C -0.066 175.947 176.117 -0.173 0.000 0.998 32 I CA -0.329 60.826 61.300 -0.242 0.000 1.267 32 I CB 1.468 39.169 38.000 -0.497 0.000 1.386 32 I HN 0.421 nan 8.210 nan 0.000 0.476 33 Q N 6.121 125.824 119.800 -0.162 0.000 2.347 33 Q HA 0.352 4.692 4.340 -0.000 0.000 0.262 33 Q C -0.013 175.914 176.000 -0.121 0.000 0.980 33 Q CA -0.501 55.232 55.803 -0.117 0.000 0.867 33 Q CB 1.529 30.202 28.738 -0.107 0.000 1.242 33 Q HN 0.736 nan 8.270 nan 0.000 0.453 34 L N 2.225 123.406 121.223 -0.069 0.000 2.179 34 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 34 L C 0.985 177.839 176.870 -0.027 0.000 1.096 34 L CA 0.923 55.736 54.840 -0.045 0.000 0.779 34 L CB -0.032 42.015 42.059 -0.019 0.000 0.922 34 L HN 0.687 nan 8.230 nan 0.000 0.443 35 T N -3.711 110.833 114.554 -0.017 0.000 2.924 35 T HA 0.299 4.649 4.350 -0.000 0.000 0.291 35 T C -0.341 174.301 174.700 -0.097 0.000 1.045 35 T CA -0.823 61.251 62.100 -0.044 0.000 1.015 35 T CB 2.178 71.037 68.868 -0.014 0.000 1.103 35 T HN -0.129 nan 8.240 nan 0.000 0.496 36 N N 1.341 119.984 118.700 -0.094 0.000 2.434 36 N HA 0.184 4.924 4.740 -0.000 0.000 0.272 36 N C 0.439 175.871 175.510 -0.131 0.000 1.040 36 N CA -0.698 52.290 53.050 -0.103 0.000 0.956 36 N CB 1.084 39.522 38.487 -0.081 0.000 1.108 36 N HN 0.462 nan 8.380 nan 0.000 0.481 37 L N 3.088 124.220 121.223 -0.152 0.000 2.291 37 L HA 0.087 4.427 4.340 -0.000 0.000 0.214 37 L C 1.231 177.994 176.870 -0.178 0.000 1.120 37 L CA 0.955 55.670 54.840 -0.207 0.000 0.799 37 L CB -0.512 41.424 42.059 -0.205 0.000 0.925 37 L HN 0.567 nan 8.230 nan 0.000 0.446 38 N N -0.055 118.579 118.700 -0.109 0.000 2.295 38 N HA 0.078 4.818 4.740 -0.000 0.000 0.221 38 N C -0.193 175.287 175.510 -0.050 0.000 1.129 38 N CA 0.159 53.169 53.050 -0.066 0.000 0.836 38 N CB 0.539 39.000 38.487 -0.043 0.000 1.040 38 N HN 0.381 nan 8.380 nan 0.000 0.494 39 K N 0.043 120.403 120.400 -0.067 0.000 2.328 39 K HA 0.487 4.806 4.320 -0.000 0.000 0.246 39 K C -0.537 176.038 176.600 -0.042 0.000 0.955 39 K CA -0.793 55.466 56.287 -0.046 0.000 0.817 39 K CB 2.632 35.104 32.500 -0.048 0.000 1.208 39 K HN -0.294 nan 8.250 nan 0.000 0.432 40 V N 3.028 122.929 119.914 -0.021 0.000 2.465 40 V HA 0.035 4.155 4.120 -0.000 0.000 0.279 40 V C 0.321 176.403 176.094 -0.020 0.000 1.045 40 V CA -0.214 62.079 62.300 -0.011 0.000 0.938 40 V CB 0.364 32.188 31.823 0.002 0.000 0.986 40 V HN 1.030 nan 8.190 nan 0.000 0.467 41 N N 2.268 120.955 118.700 -0.023 0.000 2.776 41 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 41 N C 0.039 175.529 175.510 -0.032 0.000 1.111 41 N CA 1.138 54.174 53.050 -0.023 0.000 0.711 41 N CB -1.998 36.480 38.487 -0.014 0.000 1.065 41 N HN 0.728 nan 8.380 nan 0.000 0.556 42 S N -1.192 114.482 115.700 -0.043 0.000 2.559 42 S HA 0.465 4.934 4.470 -0.000 0.000 0.282 42 S C -0.033 174.542 174.600 -0.041 0.000 1.336 42 S CA 0.474 58.646 58.200 -0.046 0.000 1.037 42 S CB 0.514 63.677 63.200 -0.061 0.000 0.853 42 S HN 0.743 nan 8.310 nan 0.000 0.523 43 V N 2.516 122.404 119.914 -0.044 0.000 2.852 43 V HA 0.712 4.832 4.120 -0.000 0.000 0.300 43 V C 0.191 176.256 176.094 -0.049 0.000 1.205 43 V CA -0.283 61.985 62.300 -0.052 0.000 0.940 43 V CB 1.814 33.599 31.823 -0.065 0.000 1.047 43 V HN 1.110 nan 8.190 nan 0.000 0.429 44 G N 3.846 112.617 108.800 -0.049 0.000 2.719 44 G HA2 0.807 4.767 3.960 -0.000 0.000 0.298 44 G HA3 0.807 4.767 3.960 -0.000 0.000 0.298 44 G C -1.446 173.442 174.900 -0.019 0.000 1.411 44 G CA -0.812 44.269 45.100 -0.032 0.000 0.991 44 G HN 0.596 nan 8.290 nan 0.000 0.509 45 R N 0.041 120.557 120.500 0.026 0.000 2.808 45 R HA 0.781 5.121 4.340 -0.000 0.000 0.272 45 R C -1.786 174.598 176.300 0.141 0.000 0.995 45 R CA -0.986 55.163 56.100 0.081 0.000 0.917 45 R CB 2.770 33.122 30.300 0.086 0.000 1.217 45 R HN 0.438 nan 8.270 nan 0.000 0.471 46 V N 3.616 123.627 119.914 0.162 0.000 2.577 46 V HA 0.568 4.688 4.120 -0.000 0.000 0.303 46 V C -1.259 174.888 176.094 0.089 0.000 1.042 46 V CA -0.644 61.752 62.300 0.159 0.000 0.872 46 V CB 1.721 33.647 31.823 0.171 0.000 0.998 46 V HN 0.542 nan 8.190 nan 0.000 0.423 47 L N 5.542 126.767 121.223 0.003 0.000 2.354 47 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 47 L C -1.245 175.633 176.870 0.013 0.000 1.008 47 L CA -1.010 53.834 54.840 0.006 0.000 0.819 47 L CB 2.228 44.258 42.059 -0.048 0.000 1.339 47 L HN 0.678 nan 8.230 nan 0.000 0.420 48 Y N 1.289 121.583 120.300 -0.010 0.000 2.480 48 Y HA 0.235 4.785 4.550 -0.000 0.000 0.341 48 Y C 1.136 176.933 175.900 -0.172 0.000 1.031 48 Y CA 0.071 58.079 58.100 -0.153 0.000 1.295 48 Y CB 1.439 39.712 38.460 -0.311 0.000 1.162 48 Y HN 0.750 nan 8.280 nan 0.000 0.523 49 A N 6.617 129.052 122.820 -0.642 0.000 1.929 49 A HA -0.255 4.064 4.320 -0.000 0.000 0.221 49 A C 1.386 178.756 177.584 -0.356 0.000 1.211 49 A CA 1.792 53.548 52.037 -0.467 0.000 0.657 49 A CB -0.585 18.136 19.000 -0.465 0.000 0.827 49 A HN 0.798 nan 8.150 nan 0.000 0.462 50 M N 0.298 119.632 119.600 -0.443 0.000 2.235 50 M HA 0.340 4.820 4.480 -0.000 0.000 0.351 50 M C -2.706 173.597 176.300 0.005 0.000 1.178 50 M CA -2.123 53.088 55.300 -0.148 0.000 1.143 50 M CB 1.123 33.685 32.600 -0.063 0.000 1.530 50 M HN -0.055 nan 8.290 nan 0.000 0.461 51 P HA 0.235 nan 4.420 nan 0.000 0.280 51 P C -1.396 175.928 177.300 0.039 0.000 1.244 51 P CA -0.438 62.655 63.100 -0.012 0.000 0.784 51 P CB 0.940 32.611 31.700 -0.049 0.000 0.913 52 V N 3.972 123.920 119.914 0.056 0.000 2.417 52 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 52 V C 0.709 176.842 176.094 0.064 0.000 1.024 52 V CA -0.762 61.604 62.300 0.111 0.000 0.861 52 V CB 1.429 33.389 31.823 0.229 0.000 0.985 52 V HN 0.484 nan 8.190 nan 0.000 0.436 53 R N 5.221 125.749 120.500 0.046 0.000 2.351 53 R HA 0.209 4.549 4.340 -0.000 0.000 0.321 53 R C 1.015 177.351 176.300 0.059 0.000 1.182 53 R CA -0.154 55.936 56.100 -0.016 0.000 1.011 53 R CB 0.181 30.456 30.300 -0.043 0.000 1.048 53 R HN 0.900 nan 8.270 nan 0.000 0.490 54 I N 2.334 122.961 120.570 0.096 0.000 2.546 54 I HA 0.103 4.273 4.170 -0.000 0.000 0.255 54 I C 0.343 176.665 176.117 0.342 0.000 1.163 54 I CA 0.151 61.606 61.300 0.259 0.000 1.457 54 I CB -0.226 37.975 38.000 0.335 0.000 1.092 54 I HN 0.398 nan 8.210 nan 0.000 0.434 55 W N 0.438 121.787 121.300 0.081 0.000 3.083 55 W HA 0.678 5.338 4.660 0.000 0.000 0.333 55 W C -1.336 175.217 176.519 0.057 0.000 1.217 55 W CA -1.376 56.013 57.345 0.074 0.000 1.170 55 W CB 0.841 30.343 29.460 0.070 0.000 1.437 55 W HN -0.243 nan 8.180 nan 0.000 0.557 56 S N 0.936 116.804 115.700 0.281 0.000 2.456 56 S HA 0.290 4.760 4.470 -0.000 0.000 0.316 56 S C 1.031 175.776 174.600 0.240 0.000 1.089 56 S CA 0.065 58.321 58.200 0.093 0.000 1.101 56 S CB 1.198 64.449 63.200 0.086 0.000 0.995 56 S HN 0.503 nan 8.310 nan 0.000 0.468 57 S N 4.149 119.893 115.700 0.072 0.000 2.507 57 S HA -0.009 4.460 4.470 -0.000 0.000 0.235 57 S C 1.588 176.280 174.600 0.153 0.000 0.988 57 S CA 0.639 58.971 58.200 0.220 0.000 0.944 57 S CB -0.255 62.991 63.200 0.078 0.000 0.762 57 S HN 0.787 nan 8.310 nan 0.000 0.526 58 A N 2.257 125.134 122.820 0.096 0.000 1.887 58 A HA 0.114 4.434 4.320 -0.000 0.000 0.210 58 A C 2.487 180.122 177.584 0.085 0.000 1.221 58 A CA 1.329 53.410 52.037 0.073 0.000 0.635 58 A CB -1.278 17.747 19.000 0.041 0.000 0.881 58 A HN 0.653 nan 8.150 nan 0.000 0.456 59 T N -4.100 110.513 114.554 0.097 0.000 2.896 59 T HA 0.323 4.673 4.350 -0.000 0.000 0.263 59 T C 1.667 176.435 174.700 0.112 0.000 1.050 59 T CA 1.558 63.714 62.100 0.094 0.000 1.140 59 T CB -0.295 68.630 68.868 0.095 0.000 0.877 59 T HN 1.740 nan 8.240 nan 0.000 0.457 60 G N 1.551 110.451 108.800 0.166 0.000 2.199 60 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.254 60 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.254 60 G C -0.014 174.979 174.900 0.154 0.000 0.982 60 G CA 0.059 45.255 45.100 0.160 0.000 0.632 60 G HN 0.732 nan 8.290 nan 0.000 0.529 61 N N -0.621 118.179 118.700 0.167 0.000 2.467 61 N HA 0.499 5.239 4.740 -0.000 0.000 0.262 61 N C -0.537 175.113 175.510 0.232 0.000 1.234 61 N CA 0.035 53.180 53.050 0.159 0.000 0.952 61 N CB 1.602 40.167 38.487 0.130 0.000 1.158 61 N HN 0.091 nan 8.380 nan 0.000 0.463 62 V N 0.915 120.952 119.914 0.205 0.000 2.638 62 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 62 V C -0.127 176.115 176.094 0.247 0.000 1.052 62 V CA -0.871 61.587 62.300 0.263 0.000 0.885 62 V CB 1.524 33.478 31.823 0.219 0.000 0.999 62 V HN 0.821 nan 8.190 nan 0.000 0.424 63 A N 3.688 126.670 122.820 0.270 0.000 2.425 63 A HA 0.658 4.978 4.320 -0.000 0.000 0.242 63 A C 0.459 178.217 177.584 0.290 0.000 1.077 63 A CA 0.049 52.238 52.037 0.253 0.000 0.781 63 A CB 0.295 19.459 19.000 0.274 0.000 1.020 63 A HN 0.794 nan 8.150 nan 0.000 0.494 64 S N -0.116 115.718 115.700 0.224 0.000 2.593 64 S HA 0.807 5.277 4.470 -0.000 0.000 0.297 64 S C -0.739 173.958 174.600 0.162 0.000 1.112 64 S CA -0.277 58.032 58.200 0.180 0.000 1.043 64 S CB 0.965 64.207 63.200 0.071 0.000 1.054 64 S HN 0.881 nan 8.310 nan 0.000 0.516 65 F N 0.220 120.187 119.950 0.028 0.000 2.631 65 F HA 0.809 5.336 4.527 -0.000 0.000 0.308 65 F C -1.683 173.966 175.800 -0.251 0.000 1.097 65 F CA -1.496 56.352 58.000 -0.252 0.000 0.952 65 F CB 0.931 39.652 39.000 -0.464 0.000 1.307 65 F HN 0.365 nan 8.300 nan 0.000 0.450 66 L N 2.577 123.728 121.223 -0.120 0.000 2.377 66 L HA 0.710 5.050 4.340 -0.000 0.000 0.270 66 L C -0.965 175.784 176.870 -0.201 0.000 0.991 66 L CA 0.114 54.889 54.840 -0.107 0.000 0.851 66 L CB 1.376 43.351 42.059 -0.139 0.000 1.218 66 L HN 0.994 nan 8.230 nan 0.000 0.420 67 T N 2.932 117.472 114.554 -0.023 0.000 2.861 67 T HA 0.809 5.159 4.350 -0.000 0.000 0.287 67 T C -0.922 173.806 174.700 0.048 0.000 1.003 67 T CA -0.107 62.012 62.100 0.031 0.000 0.977 67 T CB 1.016 70.058 68.868 0.290 0.000 0.996 67 T HN 0.782 nan 8.240 nan 0.000 0.448 68 S N 3.813 119.568 115.700 0.091 0.000 2.536 68 S HA 0.930 5.400 4.470 -0.000 0.000 0.287 68 S C -1.065 173.643 174.600 0.180 0.000 1.101 68 S CA -0.797 57.346 58.200 -0.095 0.000 0.950 68 S CB 1.287 64.428 63.200 -0.097 0.000 1.056 68 S HN 0.766 nan 8.310 nan 0.000 0.481 69 F N -1.022 119.019 119.950 0.151 0.000 2.686 69 F HA 0.890 5.417 4.527 -0.000 0.000 0.311 69 F C -0.714 175.093 175.800 0.012 0.000 1.128 69 F CA -0.892 57.223 58.000 0.191 0.000 0.946 69 F CB 1.131 40.280 39.000 0.249 0.000 1.336 69 F HN 0.784 nan 8.300 nan 0.000 0.457 70 S N 1.031 116.899 115.700 0.281 0.000 2.526 70 S HA 0.917 5.387 4.470 -0.000 0.000 0.293 70 S C -1.247 173.396 174.600 0.071 0.000 1.092 70 S CA -0.560 57.664 58.200 0.041 0.000 0.980 70 S CB 2.044 65.251 63.200 0.012 0.000 1.048 70 S HN 1.270 nan 8.310 nan 0.000 0.483 71 F N -0.898 119.052 119.950 -0.000 0.000 2.726 71 F HA 0.896 5.423 4.527 -0.000 0.000 0.324 71 F C -0.838 174.970 175.800 0.014 0.000 1.140 71 F CA -1.060 56.908 58.000 -0.053 0.000 0.964 71 F CB 1.180 40.080 39.000 -0.166 0.000 1.399 71 F HN 0.795 nan 8.300 nan 0.000 0.491 72 E N 1.121 121.572 120.200 0.417 0.000 2.335 72 E HA 0.527 4.877 4.350 -0.000 0.000 0.280 72 E C -2.045 174.726 176.600 0.284 0.000 0.918 72 E CA -0.887 55.690 56.400 0.295 0.000 0.765 72 E CB 2.162 31.949 29.700 0.145 0.000 1.218 72 E HN 0.835 nan 8.360 nan 0.000 0.425 73 M N 4.055 123.818 119.600 0.272 0.000 2.035 73 M HA 0.335 4.815 4.480 -0.000 0.000 0.286 73 M C -0.743 175.626 176.300 0.115 0.000 0.907 73 M CA -0.556 54.865 55.300 0.202 0.000 0.935 73 M CB 1.746 34.518 32.600 0.287 0.000 1.557 73 M HN 0.179 nan 8.290 nan 0.000 0.426 74 K N 1.955 122.384 120.400 0.049 0.000 2.172 74 K HA 0.289 4.609 4.320 -0.000 0.000 0.276 74 K C -0.639 175.960 176.600 -0.002 0.000 1.013 74 K CA -0.566 55.737 56.287 0.027 0.000 0.913 74 K CB 1.101 33.610 32.500 0.015 0.000 1.055 74 K HN 0.479 nan 8.250 nan 0.000 0.461 75 D N 2.677 123.086 120.400 0.015 0.000 2.371 75 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 75 D C 0.134 176.440 176.300 0.011 0.000 1.218 75 D CA 0.050 54.059 54.000 0.016 0.000 0.945 75 D CB 0.722 41.545 40.800 0.038 0.000 1.137 75 D HN 0.532 nan 8.370 nan 0.000 0.464 76 I N -2.889 117.701 120.570 0.034 0.000 2.512 76 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 76 I C -0.160 176.044 176.117 0.146 0.000 1.069 76 I CA -1.167 60.168 61.300 0.059 0.000 1.056 76 I CB 1.855 39.853 38.000 -0.002 0.000 1.229 76 I HN 0.073 nan 8.210 nan 0.000 0.429 77 K N 5.761 126.222 120.400 0.102 0.000 2.502 77 K HA -0.177 4.143 4.320 -0.000 0.000 0.268 77 K C -0.171 176.488 176.600 0.097 0.000 1.025 77 K CA 1.412 57.749 56.287 0.083 0.000 1.139 77 K CB 0.049 32.581 32.500 0.054 0.000 0.810 77 K HN 0.894 nan 8.250 nan 0.000 0.483 78 D N 1.682 122.091 120.400 0.015 0.000 2.716 78 D HA -0.236 4.404 4.640 -0.000 0.000 0.239 78 D C -1.335 174.796 176.300 -0.281 0.000 1.125 78 D CA 1.269 55.198 54.000 -0.118 0.000 0.681 78 D CB -1.010 39.679 40.800 -0.185 0.000 1.070 78 D HN 0.399 nan 8.370 nan 0.000 0.432 79 Y N -0.433 119.864 120.300 -0.004 0.000 2.519 79 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 79 Y C -0.234 175.667 175.900 0.001 0.000 1.089 79 Y CA -1.122 56.972 58.100 -0.011 0.000 1.025 79 Y CB 1.337 39.781 38.460 -0.027 0.000 1.318 79 Y HN -0.280 nan 8.280 nan 0.000 0.452 80 D N 5.033 125.556 120.400 0.205 0.000 2.348 80 D HA 0.269 4.909 4.640 -0.000 0.000 0.253 80 D C -2.678 173.687 176.300 0.108 0.000 1.161 80 D CA -1.214 52.872 54.000 0.144 0.000 0.876 80 D CB 0.885 41.756 40.800 0.118 0.000 1.160 80 D HN 0.045 nan 8.370 nan 0.000 0.459 81 P HA 0.277 nan 4.420 nan 0.000 0.269 81 P C -1.124 176.253 177.300 0.127 0.000 1.263 81 P CA 0.214 63.377 63.100 0.104 0.000 0.813 81 P CB 0.764 32.533 31.700 0.115 0.000 0.868 82 A N 3.199 126.064 122.820 0.075 0.000 2.566 82 A HA 0.350 4.670 4.320 -0.000 0.000 0.290 82 A C 0.111 177.789 177.584 0.156 0.000 1.071 82 A CA -0.458 51.630 52.037 0.086 0.000 0.658 82 A CB 0.725 19.637 19.000 -0.147 0.000 1.285 82 A HN 0.307 nan 8.150 nan 0.000 0.427 83 D N -0.243 120.268 120.400 0.185 0.000 2.327 83 D HA 0.393 5.033 4.640 -0.000 0.000 0.205 83 D C 0.887 177.235 176.300 0.080 0.000 0.989 83 D CA 1.973 56.030 54.000 0.095 0.000 0.873 83 D CB 0.902 41.726 40.800 0.041 0.000 0.955 83 D HN 1.433 nan 8.370 nan 0.000 0.515 84 G N 0.259 109.035 108.800 -0.041 0.000 2.355 84 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.619 84 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.619 84 G C -0.939 173.668 174.900 -0.489 0.000 1.337 84 G CA -0.850 44.158 45.100 -0.154 0.000 0.993 84 G HN 0.044 nan 8.290 nan 0.000 0.599 85 I N -0.012 120.307 120.570 -0.418 0.000 3.062 85 I HA 0.816 4.986 4.170 -0.000 0.000 0.316 85 I C 0.354 176.390 176.117 -0.135 0.000 1.041 85 I CA -1.125 59.915 61.300 -0.433 0.000 1.069 85 I CB 1.901 39.498 38.000 -0.672 0.000 1.300 85 I HN 0.648 nan 8.210 nan 0.000 0.518 86 I N 2.141 122.692 120.570 -0.031 0.000 2.710 86 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 86 I C -1.866 174.411 176.117 0.267 0.000 1.318 86 I CA -0.511 60.882 61.300 0.155 0.000 1.045 86 I CB 2.068 40.090 38.000 0.037 0.000 1.307 86 I HN 0.415 nan 8.210 nan 0.000 0.424 87 F N 9.781 129.824 119.950 0.156 0.000 2.404 87 F HA 0.685 5.211 4.527 -0.000 0.000 0.354 87 F C -1.224 174.662 175.800 0.143 0.000 1.122 87 F CA -0.726 57.207 58.000 -0.112 0.000 1.080 87 F CB 0.803 39.712 39.000 -0.152 0.000 1.131 87 F HN 0.299 nan 8.300 nan 0.000 0.471 88 F N 5.531 125.080 119.950 -0.668 0.000 2.664 88 F HA 0.835 5.362 4.527 -0.000 0.000 0.317 88 F C -1.944 173.574 175.800 -0.471 0.000 1.108 88 F CA -2.043 55.706 58.000 -0.418 0.000 0.957 88 F CB 1.114 40.014 39.000 -0.167 0.000 1.365 88 F HN 0.221 nan 8.300 nan 0.000 0.475 89 I N 1.905 122.295 120.570 -0.299 0.000 2.498 89 I HA 0.828 4.997 4.170 -0.000 0.000 0.290 89 I C -0.499 175.543 176.117 -0.124 0.000 1.032 89 I CA -0.980 60.005 61.300 -0.525 0.000 1.073 89 I CB 1.582 39.296 38.000 -0.477 0.000 1.251 89 I HN 1.029 nan 8.210 nan 0.000 0.426 90 A N 6.465 129.159 122.820 -0.211 0.000 2.593 90 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 90 A C -2.970 174.510 177.584 -0.173 0.000 1.126 90 A CA -1.777 50.233 52.037 -0.044 0.000 0.695 90 A CB 1.611 20.728 19.000 0.196 0.000 1.290 90 A HN 0.394 nan 8.150 nan 0.000 0.414 91 P HA 0.113 nan 4.420 nan 0.000 0.268 91 P C 0.572 177.793 177.300 -0.132 0.000 1.204 91 P CA 0.254 63.234 63.100 -0.201 0.000 0.768 91 P CB 0.476 32.020 31.700 -0.261 0.000 0.842 92 E N 2.276 122.405 120.200 -0.119 0.000 2.233 92 E HA -0.312 4.038 4.350 -0.000 0.000 0.199 92 E C 0.468 177.023 176.600 -0.075 0.000 1.004 92 E CA 2.000 58.341 56.400 -0.099 0.000 0.819 92 E CB -0.712 28.935 29.700 -0.088 0.000 0.738 92 E HN 0.561 nan 8.360 nan 0.000 0.478 93 D N 0.496 120.856 120.400 -0.066 0.000 2.340 93 D HA -0.054 4.586 4.640 -0.000 0.000 0.220 93 D C 0.387 176.666 176.300 -0.036 0.000 1.039 93 D CA 0.204 54.176 54.000 -0.046 0.000 0.866 93 D CB 0.063 40.842 40.800 -0.036 0.000 0.913 93 D HN -0.010 nan 8.370 nan 0.000 0.523 94 T N 1.056 115.588 114.554 -0.037 0.000 2.709 94 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 94 T C -0.072 174.620 174.700 -0.012 0.000 1.008 94 T CA 0.133 62.224 62.100 -0.014 0.000 1.194 94 T CB 0.056 68.944 68.868 0.032 0.000 0.986 94 T HN 0.105 nan 8.240 nan 0.000 0.508 95 Q N 3.541 123.329 119.800 -0.020 0.000 2.205 95 Q HA 0.424 4.764 4.340 -0.000 0.000 0.249 95 Q C 0.287 176.262 176.000 -0.042 0.000 0.948 95 Q CA -0.760 55.028 55.803 -0.025 0.000 0.895 95 Q CB 1.739 30.464 28.738 -0.021 0.000 1.249 95 Q HN 0.829 nan 8.270 nan 0.000 0.458 96 I N 2.807 123.351 120.570 -0.044 0.000 2.396 96 I HA 0.163 4.332 4.170 -0.000 0.000 0.289 96 I C -1.936 174.134 176.117 -0.078 0.000 1.056 96 I CA -1.588 59.669 61.300 -0.072 0.000 1.365 96 I CB 0.906 38.874 38.000 -0.054 0.000 1.407 96 I HN 0.329 nan 8.210 nan 0.000 0.509 97 P HA -0.041 nan 4.420 nan 0.000 0.271 97 P C -0.879 176.379 177.300 -0.070 0.000 1.212 97 P CA -0.156 62.885 63.100 -0.098 0.000 0.788 97 P CB 0.364 31.974 31.700 -0.149 0.000 0.865 98 A N 1.924 124.715 122.820 -0.049 0.000 2.520 98 A HA 0.436 4.756 4.320 -0.000 0.000 0.245 98 A C 1.032 178.595 177.584 -0.036 0.000 1.072 98 A CA 0.333 52.350 52.037 -0.033 0.000 0.761 98 A CB -0.611 18.379 19.000 -0.017 0.000 1.004 98 A HN 0.639 nan 8.150 nan 0.000 0.499 99 G N 1.777 110.558 108.800 -0.032 0.000 2.491 99 G HA2 0.442 4.402 3.960 -0.000 0.000 0.238 99 G HA3 0.442 4.402 3.960 -0.000 0.000 0.238 99 G C 0.180 175.070 174.900 -0.016 0.000 1.277 99 G CA 0.379 45.461 45.100 -0.030 0.000 0.851 99 G HN 0.827 nan 8.290 nan 0.000 0.573 100 S N -0.407 115.287 115.700 -0.009 0.000 2.740 100 S HA 0.595 5.065 4.470 -0.000 0.000 0.300 100 S C 0.875 175.481 174.600 0.010 0.000 1.147 100 S CA -0.130 58.076 58.200 0.010 0.000 0.871 100 S CB 1.685 64.904 63.200 0.031 0.000 1.173 100 S HN 0.788 nan 8.310 nan 0.000 0.510 101 I N -0.981 119.600 120.570 0.019 0.000 3.809 101 I HA 0.460 4.630 4.170 -0.000 0.000 0.245 101 I C 1.787 177.911 176.117 0.012 0.000 1.119 101 I CA 0.518 61.825 61.300 0.011 0.000 1.597 101 I CB -0.819 37.186 38.000 0.009 0.000 1.605 101 I HN 0.726 nan 8.210 nan 0.000 0.441 102 G N 1.301 110.112 108.800 0.019 0.000 2.432 102 G HA2 0.007 3.967 3.960 -0.000 0.000 0.219 102 G HA3 0.007 3.967 3.960 -0.000 0.000 0.219 102 G C 1.119 176.035 174.900 0.027 0.000 1.135 102 G CA 0.539 45.649 45.100 0.016 0.000 0.767 102 G HN 0.682 nan 8.290 nan 0.000 0.550 103 G N -0.583 108.254 108.800 0.060 0.000 3.014 103 G HA2 0.384 4.344 3.960 -0.000 0.000 0.239 103 G HA3 0.384 4.344 3.960 -0.000 0.000 0.239 103 G C 0.527 175.508 174.900 0.136 0.000 1.249 103 G CA 0.343 45.521 45.100 0.130 0.000 0.867 103 G HN 1.040 nan 8.290 nan 0.000 0.607 104 G N -1.318 107.639 108.800 0.262 0.000 4.341 104 G HA2 0.420 4.380 3.960 -0.000 0.000 0.251 104 G HA3 0.420 4.380 3.960 -0.000 0.000 0.251 104 G C 0.625 175.578 174.900 0.087 0.000 1.036 104 G CA 0.659 45.870 45.100 0.184 0.000 0.708 104 G HN 1.040 nan 8.290 nan 0.000 0.510 105 T N -1.052 113.491 114.554 -0.017 0.000 3.148 105 T HA 0.136 4.485 4.350 -0.000 0.000 0.253 105 T C 1.675 176.250 174.700 -0.208 0.000 1.134 105 T CA 0.044 62.038 62.100 -0.177 0.000 1.051 105 T CB -0.196 68.589 68.868 -0.137 0.000 0.959 105 T HN 0.651 nan 8.240 nan 0.000 0.525 106 L N 0.293 121.429 121.223 -0.146 0.000 4.312 106 L HA -0.268 4.072 4.340 -0.000 0.000 0.427 106 L C 1.462 178.173 176.870 -0.266 0.000 1.149 106 L CA 0.569 55.298 54.840 -0.184 0.000 0.978 106 L CB -2.233 39.716 42.059 -0.184 0.000 1.963 106 L HN 0.714 nan 8.230 nan 0.000 0.970 107 G N -0.666 107.987 108.800 -0.246 0.000 2.160 107 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 107 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 107 G C 0.443 175.079 174.900 -0.440 0.000 1.008 107 G CA 0.693 45.625 45.100 -0.279 0.000 0.724 107 G HN 1.132 nan 8.290 nan 0.000 0.514 108 V N -3.246 116.340 119.914 -0.547 0.000 3.382 108 V HA 0.720 4.839 4.120 -0.000 0.000 0.296 108 V C 0.537 176.269 176.094 -0.604 0.000 1.529 108 V CA 1.029 62.842 62.300 -0.813 0.000 1.048 108 V CB 0.089 31.019 31.823 -1.489 0.000 0.878 108 V HN 1.550 nan 8.190 nan 0.000 0.442 109 S N 0.295 115.794 115.700 -0.335 0.000 2.685 109 S HA 0.716 5.186 4.470 -0.000 0.000 0.282 109 S C -0.922 173.630 174.600 -0.080 0.000 1.159 109 S CA -0.147 57.969 58.200 -0.140 0.000 0.833 109 S CB 2.059 65.202 63.200 -0.095 0.000 1.151 109 S HN 0.469 nan 8.310 nan 0.000 0.485 110 D N 0.220 120.611 120.400 -0.015 0.000 2.447 110 D HA 0.349 4.989 4.640 -0.000 0.000 0.265 110 D C 1.238 177.568 176.300 0.050 0.000 1.250 110 D CA -0.246 53.762 54.000 0.013 0.000 1.046 110 D CB -0.771 40.048 40.800 0.032 0.000 1.095 110 D HN 0.473 nan 8.370 nan 0.000 0.555 111 T N -0.938 113.661 114.554 0.075 0.000 2.803 111 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 111 T C 1.439 176.271 174.700 0.221 0.000 1.052 111 T CA 1.011 63.188 62.100 0.129 0.000 1.136 111 T CB -0.158 68.760 68.868 0.084 0.000 0.864 111 T HN 0.304 nan 8.240 nan 0.000 0.467 112 K N 0.721 121.223 120.400 0.170 0.000 2.217 112 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 112 K C 1.923 178.709 176.600 0.309 0.000 1.051 112 K CA 0.938 57.350 56.287 0.209 0.000 0.952 112 K CB -0.520 32.051 32.500 0.118 0.000 0.736 112 K HN 0.564 nan 8.250 nan 0.000 0.453 113 G N 0.264 109.149 108.800 0.142 0.000 2.168 113 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.197 113 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.197 113 G C 0.180 175.086 174.900 0.010 0.000 0.997 113 G CA 0.068 45.120 45.100 -0.081 0.000 0.658 113 G HN 0.571 nan 8.290 nan 0.000 0.513 114 A N -0.403 122.454 122.820 0.062 0.000 2.264 114 A HA 1.065 5.385 4.320 -0.000 0.000 0.304 114 A C 0.743 178.414 177.584 0.144 0.000 1.100 114 A CA 0.404 52.492 52.037 0.086 0.000 0.839 114 A CB 1.556 20.593 19.000 0.061 0.000 1.121 114 A HN 2.144 nan 8.150 nan 0.000 0.496 115 G N -1.023 107.900 108.800 0.204 0.000 2.377 115 G HA2 0.416 4.376 3.960 -0.000 0.000 0.297 115 G HA3 0.416 4.376 3.960 -0.000 0.000 0.297 115 G C -1.479 173.641 174.900 0.368 0.000 1.547 115 G CA -0.734 44.559 45.100 0.322 0.000 0.833 115 G HN 1.058 nan 8.290 nan 0.000 0.583 116 H N 0.363 119.585 119.070 0.254 0.000 2.724 116 H HA 0.647 5.203 4.556 -0.000 0.000 0.278 116 H C -0.391 175.098 175.328 0.269 0.000 1.159 116 H CA -0.779 55.354 56.048 0.142 0.000 1.254 116 H CB 0.175 29.985 29.762 0.080 0.000 1.412 116 H HN 0.673 nan 8.280 nan 0.000 0.488 117 F N 1.841 121.924 119.950 0.222 0.000 2.944 117 F HA 0.494 5.021 4.527 -0.000 0.000 0.324 117 F C -2.536 173.332 175.800 0.114 0.000 1.151 117 F CA -1.092 56.979 58.000 0.117 0.000 0.883 117 F CB 0.562 39.603 39.000 0.068 0.000 1.341 117 F HN 0.021 nan 8.300 nan 0.000 0.456 118 V N 1.032 121.009 119.914 0.106 0.000 2.668 118 V HA 0.923 5.042 4.120 -0.000 0.000 0.304 118 V C -0.174 176.077 176.094 0.262 0.000 1.071 118 V CA 0.073 62.390 62.300 0.027 0.000 0.894 118 V CB 1.212 33.062 31.823 0.044 0.000 1.008 118 V HN 1.449 nan 8.190 nan 0.000 0.425 119 G N 2.557 111.537 108.800 0.299 0.000 2.645 119 G HA2 0.646 4.606 3.960 -0.000 0.000 0.292 119 G HA3 0.646 4.606 3.960 -0.000 0.000 0.292 119 G C -1.980 173.110 174.900 0.316 0.000 1.415 119 G CA -0.557 44.740 45.100 0.328 0.000 0.785 119 G HN 0.509 nan 8.290 nan 0.000 0.483 120 V N 1.061 121.208 119.914 0.390 0.000 2.417 120 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 120 V C -0.043 176.237 176.094 0.310 0.000 1.024 120 V CA -0.599 61.908 62.300 0.345 0.000 0.861 120 V CB 1.104 33.237 31.823 0.518 0.000 0.985 120 V HN 0.922 nan 8.190 nan 0.000 0.436 121 E N 3.998 124.250 120.200 0.087 0.000 2.202 121 E HA 0.600 4.950 4.350 -0.000 0.000 0.272 121 E C -1.485 174.964 176.600 -0.252 0.000 0.951 121 E CA -0.712 55.727 56.400 0.066 0.000 0.813 121 E CB 1.809 31.543 29.700 0.057 0.000 1.151 121 E HN 0.460 nan 8.360 nan 0.000 0.398 122 F N 1.522 121.431 119.950 -0.068 0.000 2.471 122 F HA 0.197 4.724 4.527 -0.000 0.000 0.318 122 F C -0.133 175.676 175.800 0.015 0.000 1.308 122 F CA -0.935 57.005 58.000 -0.100 0.000 1.162 122 F CB 0.889 39.751 39.000 -0.230 0.000 1.383 122 F HN 0.465 nan 8.300 nan 0.000 0.552 123 D N 1.245 121.627 120.400 -0.031 0.000 2.348 123 D HA 0.079 4.718 4.640 -0.000 0.000 0.253 123 D C 0.989 177.306 176.300 0.028 0.000 1.161 123 D CA 0.280 54.220 54.000 -0.100 0.000 0.876 123 D CB 1.379 41.910 40.800 -0.447 0.000 1.160 123 D HN 0.433 nan 8.370 nan 0.000 0.459 124 T N 1.147 115.802 114.554 0.169 0.000 3.182 124 T HA 0.187 4.537 4.350 -0.000 0.000 0.277 124 T C -0.202 174.665 174.700 0.277 0.000 1.013 124 T CA -0.566 61.659 62.100 0.208 0.000 0.900 124 T CB -0.457 68.536 68.868 0.209 0.000 1.098 124 T HN 0.348 nan 8.240 nan 0.000 0.543 125 Y N 0.885 121.270 120.300 0.142 0.000 2.348 125 Y HA 0.568 5.118 4.550 -0.000 0.000 0.321 125 Y C -0.759 175.254 175.900 0.187 0.000 1.163 125 Y CA -1.158 57.029 58.100 0.146 0.000 1.070 125 Y CB 1.795 40.329 38.460 0.123 0.000 1.250 125 Y HN 0.088 nan 8.280 nan 0.000 0.425 126 S N 4.248 119.775 115.700 -0.290 0.000 2.548 126 S HA 0.414 4.884 4.470 -0.000 0.000 0.277 126 S C -1.056 173.408 174.600 -0.228 0.000 1.315 126 S CA -0.305 57.799 58.200 -0.160 0.000 1.050 126 S CB -0.201 62.907 63.200 -0.154 0.000 0.918 126 S HN 0.652 nan 8.310 nan 0.000 0.497 127 N N 2.468 121.192 118.700 0.039 0.000 2.573 127 N HA 0.209 4.949 4.740 -0.000 0.000 0.262 127 N C 0.696 176.202 175.510 -0.007 0.000 1.029 127 N CA -0.576 52.514 53.050 0.066 0.000 0.882 127 N CB 1.611 40.217 38.487 0.197 0.000 1.204 127 N HN 0.480 nan 8.380 nan 0.000 0.519 128 S N 1.312 116.985 115.700 -0.046 0.000 2.413 128 S HA -0.343 4.127 4.470 -0.000 0.000 0.237 128 S C 1.452 176.004 174.600 -0.081 0.000 1.044 128 S CA 1.332 59.501 58.200 -0.051 0.000 1.024 128 S CB -0.373 62.797 63.200 -0.050 0.000 0.829 128 S HN 0.700 nan 8.310 nan 0.000 0.475 129 E N 0.484 120.575 120.200 -0.181 0.000 2.265 129 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 129 E C 0.404 176.782 176.600 -0.371 0.000 0.996 129 E CA 1.105 57.288 56.400 -0.361 0.000 0.832 129 E CB -0.490 28.838 29.700 -0.619 0.000 0.756 129 E HN 0.818 nan 8.360 nan 0.000 0.491 130 Y N 0.001 120.332 120.300 0.051 0.000 2.707 130 Y HA 0.286 4.836 4.550 -0.000 0.000 0.249 130 Y C -0.023 175.900 175.900 0.039 0.000 1.166 130 Y CA -0.772 57.361 58.100 0.055 0.000 1.184 130 Y CB 0.159 38.668 38.460 0.082 0.000 1.240 130 Y HN -0.102 nan 8.280 nan 0.000 0.547 131 N N -0.505 118.265 118.700 0.115 0.000 2.878 131 N HA -0.212 4.528 4.740 -0.000 0.000 0.247 131 N C -1.072 174.447 175.510 0.015 0.000 1.021 131 N CA 1.129 54.211 53.050 0.054 0.000 0.873 131 N CB -1.433 37.086 38.487 0.054 0.000 1.128 131 N HN 0.322 nan 8.380 nan 0.000 0.571 132 D N 1.136 121.565 120.400 0.048 0.000 2.662 132 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 132 D C -2.041 174.170 176.300 -0.148 0.000 1.154 132 D CA -0.103 53.876 54.000 -0.035 0.000 0.861 132 D CB 0.377 41.245 40.800 0.112 0.000 1.146 132 D HN 0.223 nan 8.370 nan 0.000 0.518 133 P HA -0.060 nan 4.420 nan 0.000 0.269 133 P C -1.630 175.603 177.300 -0.111 0.000 1.211 133 P CA -0.831 62.142 63.100 -0.212 0.000 0.781 133 P CB 0.243 31.773 31.700 -0.283 0.000 0.877 134 P HA -0.198 nan 4.420 nan 0.000 0.218 134 P C 0.488 177.784 177.300 -0.007 0.000 1.152 134 P CA 2.102 65.182 63.100 -0.033 0.000 0.857 134 P CB -0.246 31.441 31.700 -0.021 0.000 0.787 135 T N -4.663 109.913 114.554 0.037 0.000 2.773 135 T HA 0.369 4.718 4.350 -0.000 0.000 0.278 135 T C -0.744 174.098 174.700 0.237 0.000 1.011 135 T CA -0.924 61.230 62.100 0.089 0.000 1.014 135 T CB 0.457 69.361 68.868 0.059 0.000 1.293 135 T HN -0.274 nan 8.240 nan 0.000 0.554 136 D N 2.123 122.642 120.400 0.199 0.000 2.548 136 D HA 0.275 4.915 4.640 -0.000 0.000 0.231 136 D C 0.332 176.873 176.300 0.402 0.000 1.142 136 D CA 1.090 55.237 54.000 0.245 0.000 0.866 136 D CB 0.014 40.833 40.800 0.031 0.000 1.190 136 D HN 0.779 nan 8.370 nan 0.000 0.469 137 H N -1.851 117.413 119.070 0.323 0.000 2.990 137 H HA 0.607 5.163 4.556 -0.000 0.000 0.336 137 H C -1.541 173.935 175.328 0.248 0.000 1.306 137 H CA -1.123 55.102 56.048 0.295 0.000 1.118 137 H CB 0.059 29.915 29.762 0.158 0.000 1.856 137 H HN 0.123 nan 8.280 nan 0.000 0.538 138 V N 0.701 120.691 119.914 0.127 0.000 2.495 138 V HA 0.674 4.794 4.120 -0.000 0.000 0.298 138 V C 0.609 176.670 176.094 -0.055 0.000 1.031 138 V CA 0.017 62.170 62.300 -0.246 0.000 0.871 138 V CB 1.205 32.765 31.823 -0.438 0.000 0.988 138 V HN 1.067 nan 8.190 nan 0.000 0.432 139 G N 3.781 112.541 108.800 -0.067 0.000 2.816 139 G HA2 0.770 4.730 3.960 -0.000 0.000 0.288 139 G HA3 0.770 4.730 3.960 -0.000 0.000 0.288 139 G C -1.308 173.622 174.900 0.049 0.000 1.334 139 G CA -0.623 44.515 45.100 0.062 0.000 0.978 139 G HN 0.439 nan 8.290 nan 0.000 0.493 140 I N 1.698 122.318 120.570 0.082 0.000 2.466 140 I HA 0.262 4.432 4.170 -0.000 0.000 0.279 140 I C -1.229 174.943 176.117 0.091 0.000 1.033 140 I CA -0.641 60.719 61.300 0.100 0.000 1.123 140 I CB 0.972 39.026 38.000 0.089 0.000 1.237 140 I HN 0.319 nan 8.210 nan 0.000 0.460 141 D N 5.224 125.694 120.400 0.117 0.000 2.210 141 D HA 0.521 5.161 4.640 -0.000 0.000 0.249 141 D C -0.242 176.014 176.300 -0.073 0.000 1.062 141 D CA -0.073 53.968 54.000 0.068 0.000 0.891 141 D CB 2.399 43.329 40.800 0.217 0.000 1.186 141 D HN 0.110 nan 8.370 nan 0.000 0.432 142 V N 3.339 123.137 119.914 -0.194 0.000 2.498 142 V HA 0.239 4.359 4.120 -0.000 0.000 0.283 142 V C -0.105 175.748 176.094 -0.401 0.000 1.015 142 V CA -0.961 61.172 62.300 -0.278 0.000 0.867 142 V CB 0.943 32.695 31.823 -0.119 0.000 1.025 142 V HN 0.617 nan 8.190 nan 0.000 0.441 143 N N 1.475 119.697 118.700 -0.796 0.000 2.713 143 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 143 N C 0.067 175.390 175.510 -0.311 0.000 1.117 143 N CA 1.688 54.361 53.050 -0.627 0.000 0.770 143 N CB -0.554 37.763 38.487 -0.283 0.000 1.137 143 N HN 0.876 nan 8.380 nan 0.000 0.566 144 S N -1.187 114.357 115.700 -0.259 0.000 2.548 144 S HA 0.385 4.855 4.470 -0.000 0.000 0.278 144 S C 0.723 175.392 174.600 0.115 0.000 1.150 144 S CA -0.205 58.005 58.200 0.016 0.000 0.907 144 S CB 1.356 64.549 63.200 -0.012 0.000 1.108 144 S HN 0.242 nan 8.310 nan 0.000 0.459 145 V N 0.386 120.345 119.914 0.074 0.000 3.305 145 V HA 0.246 4.366 4.120 -0.000 0.000 0.269 145 V C 0.755 176.862 176.094 0.023 0.000 1.157 145 V CA 1.258 63.556 62.300 -0.003 0.000 1.157 145 V CB -0.544 31.095 31.823 -0.307 0.000 0.772 145 V HN 0.796 nan 8.190 nan 0.000 0.498 146 D N 2.081 122.513 120.400 0.053 0.000 2.517 146 D HA 0.160 4.800 4.640 -0.000 0.000 0.220 146 D C 0.229 176.574 176.300 0.075 0.000 1.158 146 D CA 0.225 54.285 54.000 0.099 0.000 0.992 146 D CB 0.142 41.006 40.800 0.106 0.000 1.058 146 D HN 0.448 nan 8.370 nan 0.000 0.516 147 S N 1.360 117.116 115.700 0.093 0.000 2.643 147 S HA -0.079 4.391 4.470 -0.000 0.000 0.310 147 S C 1.887 176.518 174.600 0.051 0.000 1.253 147 S CA -0.548 57.701 58.200 0.083 0.000 1.047 147 S CB 1.315 64.585 63.200 0.117 0.000 0.767 147 S HN 0.336 nan 8.310 nan 0.000 0.498 148 V N 3.007 122.944 119.914 0.039 0.000 2.307 148 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 148 V C 1.113 177.224 176.094 0.029 0.000 1.045 148 V CA 1.631 63.946 62.300 0.025 0.000 1.024 148 V CB -0.298 31.536 31.823 0.018 0.000 0.651 148 V HN 0.761 nan 8.190 nan 0.000 0.449 149 K N -0.144 120.280 120.400 0.040 0.000 2.477 149 K HA 0.520 4.840 4.320 -0.000 0.000 0.255 149 K C -1.089 175.543 176.600 0.053 0.000 0.952 149 K CA -0.277 56.033 56.287 0.038 0.000 0.826 149 K CB 2.454 34.974 32.500 0.034 0.000 1.331 149 K HN 0.317 nan 8.250 nan 0.000 0.437 150 T N -1.478 113.106 114.554 0.050 0.000 2.868 150 T HA 0.558 4.907 4.350 -0.000 0.000 0.306 150 T C -1.488 173.256 174.700 0.074 0.000 1.224 150 T CA -0.788 61.359 62.100 0.077 0.000 1.012 150 T CB 1.658 70.562 68.868 0.061 0.000 1.221 150 T HN 0.308 nan 8.240 nan 0.000 0.499 151 V N 1.935 121.915 119.914 0.110 0.000 2.841 151 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 151 V C -2.807 173.397 176.094 0.182 0.000 1.090 151 V CA -2.462 59.905 62.300 0.111 0.000 0.930 151 V CB 2.405 34.278 31.823 0.084 0.000 1.014 151 V HN 0.875 nan 8.190 nan 0.000 0.425 152 P HA 0.169 nan 4.420 nan 0.000 0.267 152 P C -1.571 175.905 177.300 0.292 0.000 1.209 152 P CA 0.491 63.711 63.100 0.200 0.000 0.763 152 P CB 0.195 31.970 31.700 0.125 0.000 0.816 153 W N 4.183 125.548 121.300 0.108 0.000 3.032 153 W HA 0.570 5.230 4.660 -0.000 0.000 0.341 153 W C -1.559 175.028 176.519 0.112 0.000 1.202 153 W CA -0.767 56.642 57.345 0.106 0.000 1.132 153 W CB 1.480 31.005 29.460 0.110 0.000 1.465 153 W HN 0.144 nan 8.180 nan 0.000 0.576 154 N N 1.979 120.157 118.700 -0.869 0.000 2.480 154 N HA 0.328 5.068 4.740 -0.000 0.000 0.289 154 N C -1.718 173.035 175.510 -1.261 0.000 1.073 154 N CA -0.266 52.325 53.050 -0.765 0.000 0.885 154 N CB 1.992 40.278 38.487 -0.335 0.000 1.421 154 N HN 0.301 nan 8.380 nan 0.000 0.503 155 S N 2.379 117.436 115.700 -1.073 0.000 2.523 155 S HA 0.454 4.924 4.470 -0.000 0.000 0.275 155 S C -0.656 173.775 174.600 -0.282 0.000 1.281 155 S CA -0.417 57.309 58.200 -0.791 0.000 1.050 155 S CB 0.238 63.200 63.200 -0.396 0.000 0.937 155 S HN 0.333 nan 8.310 nan 0.000 0.492 156 V N 5.054 124.893 119.914 -0.125 0.000 2.378 156 V HA 0.351 4.471 4.120 -0.000 0.000 0.288 156 V C 0.469 176.585 176.094 0.036 0.000 1.016 156 V CA -0.745 61.534 62.300 -0.034 0.000 0.840 156 V CB 1.469 33.280 31.823 -0.019 0.000 0.994 156 V HN 0.942 nan 8.190 nan 0.000 0.431 157 S N 4.123 119.843 115.700 0.032 0.000 2.558 157 S HA 0.330 4.800 4.470 -0.000 0.000 0.293 157 S C 1.411 176.042 174.600 0.051 0.000 1.292 157 S CA 0.972 59.203 58.200 0.051 0.000 1.063 157 S CB 0.136 63.357 63.200 0.036 0.000 0.831 157 S HN 2.018 nan 8.310 nan 0.000 0.499 158 G N 2.691 111.529 108.800 0.063 0.000 2.166 158 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.260 158 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.260 158 G C 0.149 175.083 174.900 0.057 0.000 0.986 158 G CA 0.280 45.413 45.100 0.055 0.000 0.683 158 G HN 1.404 nan 8.290 nan 0.000 0.527 159 A N -0.469 122.396 122.820 0.074 0.000 2.305 159 A HA 0.783 5.103 4.320 -0.000 0.000 0.322 159 A C 0.234 177.856 177.584 0.064 0.000 1.187 159 A CA -0.277 51.799 52.037 0.064 0.000 0.825 159 A CB 1.766 20.807 19.000 0.068 0.000 1.164 159 A HN 1.016 nan 8.150 nan 0.000 0.498 160 V N 3.321 123.250 119.914 0.026 0.000 2.461 160 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 160 V C 0.030 176.068 176.094 -0.093 0.000 1.047 160 V CA -0.082 62.206 62.300 -0.020 0.000 0.955 160 V CB 1.164 32.981 31.823 -0.010 0.000 0.988 160 V HN 0.617 nan 8.190 nan 0.000 0.471 161 V N 5.891 125.635 119.914 -0.283 0.000 2.547 161 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 161 V C 0.004 175.835 176.094 -0.438 0.000 1.040 161 V CA -1.044 61.009 62.300 -0.412 0.000 0.913 161 V CB 1.777 33.140 31.823 -0.767 0.000 0.992 161 V HN 0.778 nan 8.190 nan 0.000 0.449 162 K N 2.805 123.041 120.400 -0.274 0.000 2.244 162 K HA 0.775 5.095 4.320 -0.000 0.000 0.260 162 K C -1.480 174.948 176.600 -0.287 0.000 0.951 162 K CA -0.650 55.496 56.287 -0.236 0.000 0.826 162 K CB 2.299 34.719 32.500 -0.132 0.000 1.108 162 K HN 0.438 nan 8.250 nan 0.000 0.433 163 V N 2.366 122.020 119.914 -0.434 0.000 2.525 163 V HA 0.250 4.370 4.120 -0.000 0.000 0.299 163 V C -0.577 175.157 176.094 -0.600 0.000 1.034 163 V CA -0.775 61.200 62.300 -0.543 0.000 0.863 163 V CB 1.979 33.308 31.823 -0.824 0.000 0.999 163 V HN 0.765 nan 8.190 nan 0.000 0.423 164 T N 4.596 118.962 114.554 -0.314 0.000 2.771 164 T HA 0.628 4.978 4.350 -0.000 0.000 0.281 164 T C -0.350 174.270 174.700 -0.132 0.000 0.982 164 T CA -0.334 61.633 62.100 -0.221 0.000 0.978 164 T CB 1.521 70.313 68.868 -0.128 0.000 0.930 164 T HN 0.357 nan 8.240 nan 0.000 0.447 165 V N 5.130 124.997 119.914 -0.079 0.000 2.555 165 V HA 0.595 4.715 4.120 -0.000 0.000 0.302 165 V C -0.278 175.858 176.094 0.070 0.000 1.038 165 V CA -0.820 61.524 62.300 0.074 0.000 0.887 165 V CB 1.746 33.727 31.823 0.262 0.000 0.991 165 V HN 0.796 nan 8.190 nan 0.000 0.434 166 I N 3.963 124.546 120.570 0.021 0.000 2.582 166 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 166 I C -1.635 174.393 176.117 -0.150 0.000 1.066 166 I CA -0.771 60.485 61.300 -0.073 0.000 1.053 166 I CB 2.382 40.335 38.000 -0.078 0.000 1.241 166 I HN 0.655 nan 8.210 nan 0.000 0.421 167 Y N 4.658 124.674 120.300 -0.473 0.000 2.338 167 Y HA 0.365 4.915 4.550 -0.000 0.000 0.333 167 Y C -0.790 174.930 175.900 -0.300 0.000 0.968 167 Y CA -0.694 57.106 58.100 -0.499 0.000 1.123 167 Y CB 1.469 39.317 38.460 -1.019 0.000 1.165 167 Y HN 0.482 nan 8.280 nan 0.000 0.452 168 D N 2.734 122.774 120.400 -0.599 0.000 2.280 168 D HA 0.144 4.784 4.640 -0.000 0.000 0.243 168 D C 1.011 177.117 176.300 -0.324 0.000 1.129 168 D CA 0.461 54.250 54.000 -0.353 0.000 0.848 168 D CB 1.523 42.150 40.800 -0.288 0.000 1.107 168 D HN 0.626 nan 8.370 nan 0.000 0.471 169 S N 2.176 117.857 115.700 -0.032 0.000 2.359 169 S HA -0.253 4.217 4.470 -0.000 0.000 0.224 169 S C 1.809 176.428 174.600 0.032 0.000 1.035 169 S CA 1.645 59.907 58.200 0.104 0.000 1.018 169 S CB -0.562 62.703 63.200 0.108 0.000 0.876 169 S HN 0.495 nan 8.310 nan 0.000 0.448 170 S N 2.576 118.258 115.700 -0.031 0.000 2.311 170 S HA -0.107 4.363 4.470 -0.000 0.000 0.209 170 S C 2.261 176.816 174.600 -0.076 0.000 1.029 170 S CA 1.436 59.614 58.200 -0.037 0.000 0.968 170 S CB -1.995 61.184 63.200 -0.035 0.000 0.946 170 S HN 0.819 nan 8.310 nan 0.000 0.450 171 T N 0.148 114.634 114.554 -0.115 0.000 3.026 171 T HA -0.043 4.306 4.350 -0.000 0.000 0.271 171 T C 0.624 175.216 174.700 -0.181 0.000 1.149 171 T CA 1.179 63.200 62.100 -0.131 0.000 1.088 171 T CB -1.147 67.639 68.868 -0.137 0.000 0.857 171 T HN 0.590 nan 8.240 nan 0.000 0.551 172 K N 1.000 121.246 120.400 -0.255 0.000 3.012 172 K HA -0.133 4.187 4.320 -0.000 0.000 0.259 172 K C -0.655 175.682 176.600 -0.438 0.000 0.989 172 K CA 0.817 56.913 56.287 -0.317 0.000 0.728 172 K CB -2.450 30.023 32.500 -0.044 0.000 1.260 172 K HN 0.518 nan 8.250 nan 0.000 0.480 173 T N 1.439 115.646 114.554 -0.578 0.000 2.743 173 T HA 0.368 4.718 4.350 -0.000 0.000 0.292 173 T C -0.252 174.193 174.700 -0.425 0.000 0.972 173 T CA -0.749 61.128 62.100 -0.372 0.000 0.967 173 T CB 1.111 69.837 68.868 -0.237 0.000 0.926 173 T HN 0.183 nan 8.240 nan 0.000 0.459 174 L N 4.096 125.246 121.223 -0.122 0.000 2.257 174 L HA 0.543 4.883 4.340 -0.000 0.000 0.290 174 L C -0.389 176.511 176.870 0.049 0.000 1.044 174 L CA 0.135 55.030 54.840 0.091 0.000 0.810 174 L CB 0.650 42.886 42.059 0.295 0.000 1.193 174 L HN 0.507 nan 8.230 nan 0.000 0.425 175 S N 4.417 120.133 115.700 0.027 0.000 2.596 175 S HA 0.650 5.119 4.470 -0.000 0.000 0.318 175 S C -0.439 174.192 174.600 0.051 0.000 1.097 175 S CA -0.618 57.595 58.200 0.021 0.000 1.080 175 S CB 1.435 64.618 63.200 -0.027 0.000 0.991 175 S HN 0.408 nan 8.310 nan 0.000 0.471 176 V N 1.967 121.920 119.914 0.066 0.000 2.834 176 V HA 0.899 5.019 4.120 -0.000 0.000 0.313 176 V C 0.107 176.216 176.094 0.025 0.000 1.060 176 V CA -0.754 61.589 62.300 0.071 0.000 0.989 176 V CB 1.659 33.547 31.823 0.107 0.000 1.041 176 V HN 0.954 nan 8.190 nan 0.000 0.459 177 A N 2.890 125.715 122.820 0.009 0.000 2.599 177 A HA 0.669 4.989 4.320 -0.000 0.000 0.281 177 A C -1.053 176.522 177.584 -0.015 0.000 1.137 177 A CA -0.371 51.662 52.037 -0.008 0.000 0.767 177 A CB 1.142 20.128 19.000 -0.024 0.000 1.266 177 A HN 0.584 nan 8.150 nan 0.000 0.420 178 V N 2.641 122.559 119.914 0.006 0.000 2.385 178 V HA 0.370 4.490 4.120 -0.000 0.000 0.269 178 V C 0.382 176.499 176.094 0.039 0.000 1.043 178 V CA 0.045 62.353 62.300 0.013 0.000 0.906 178 V CB 1.167 32.967 31.823 -0.038 0.000 0.995 178 V HN 0.812 nan 8.190 nan 0.000 0.467 179 T N 5.832 120.388 114.554 0.004 0.000 2.733 179 T HA 0.324 4.674 4.350 -0.000 0.000 0.294 179 T C 0.241 174.979 174.700 0.063 0.000 0.956 179 T CA -0.437 61.678 62.100 0.027 0.000 0.987 179 T CB 0.246 69.103 68.868 -0.018 0.000 0.920 179 T HN 0.619 nan 8.240 nan 0.000 0.470 180 N N 2.185 120.960 118.700 0.125 0.000 2.413 180 N HA 0.111 4.851 4.740 -0.000 0.000 0.266 180 N C 1.047 176.604 175.510 0.078 0.000 1.238 180 N CA -0.507 52.634 53.050 0.152 0.000 0.972 180 N CB 0.932 39.537 38.487 0.196 0.000 1.210 180 N HN 0.559 nan 8.380 nan 0.000 0.547 181 D N 0.368 120.810 120.400 0.070 0.000 2.097 181 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 181 D C 1.580 177.900 176.300 0.034 0.000 0.989 181 D CA 1.470 55.495 54.000 0.041 0.000 0.827 181 D CB -0.117 40.706 40.800 0.038 0.000 0.966 181 D HN 0.703 nan 8.370 nan 0.000 0.456 182 N N -1.778 116.945 118.700 0.038 0.000 2.289 182 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 182 N C 1.461 176.989 175.510 0.030 0.000 1.016 182 N CA 1.176 54.244 53.050 0.031 0.000 0.872 182 N CB 0.241 38.747 38.487 0.030 0.000 0.973 182 N HN 0.305 nan 8.380 nan 0.000 0.433 183 G N 0.273 109.095 108.800 0.038 0.000 3.033 183 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.196 183 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.196 183 G C -0.714 174.211 174.900 0.042 0.000 1.078 183 G CA -0.058 45.062 45.100 0.032 0.000 0.805 183 G HN 0.367 nan 8.290 nan 0.000 0.472 184 D N 1.737 122.168 120.400 0.052 0.000 2.601 184 D HA 0.390 5.030 4.640 -0.000 0.000 0.229 184 D C 0.982 177.331 176.300 0.082 0.000 1.140 184 D CA 1.119 55.157 54.000 0.064 0.000 0.862 184 D CB 0.547 41.391 40.800 0.074 0.000 1.192 184 D HN 0.847 nan 8.370 nan 0.000 0.480 185 I N -2.031 118.583 120.570 0.074 0.000 2.530 185 I HA 0.532 4.702 4.170 -0.000 0.000 0.297 185 I C -0.494 175.678 176.117 0.092 0.000 1.011 185 I CA -0.731 60.614 61.300 0.075 0.000 1.107 185 I CB 2.165 40.190 38.000 0.040 0.000 1.285 185 I HN -0.009 nan 8.210 nan 0.000 0.436 186 T N 3.468 118.086 114.554 0.106 0.000 2.829 186 T HA 0.667 5.017 4.350 -0.000 0.000 0.280 186 T C -0.096 174.634 174.700 0.049 0.000 0.999 186 T CA -0.543 61.622 62.100 0.109 0.000 0.983 186 T CB 1.699 70.675 68.868 0.179 0.000 0.968 186 T HN 0.905 nan 8.240 nan 0.000 0.446 187 T N 0.589 115.167 114.554 0.040 0.000 2.916 187 T HA 0.802 5.151 4.350 -0.000 0.000 0.305 187 T C -0.948 173.764 174.700 0.019 0.000 1.119 187 T CA -0.816 61.296 62.100 0.020 0.000 1.008 187 T CB 1.514 70.391 68.868 0.016 0.000 1.129 187 T HN 0.688 nan 8.240 nan 0.000 0.480 188 I N 1.005 121.582 120.570 0.013 0.000 2.913 188 I HA 0.808 4.977 4.170 -0.000 0.000 0.302 188 I C -1.735 174.396 176.117 0.023 0.000 1.246 188 I CA -1.053 60.258 61.300 0.017 0.000 1.010 188 I CB 1.936 39.942 38.000 0.010 0.000 1.259 188 I HN 1.229 nan 8.210 nan 0.000 0.434 189 A N 4.570 127.403 122.820 0.022 0.000 2.594 189 A HA 0.822 5.141 4.320 -0.000 0.000 0.295 189 A C -1.581 176.016 177.584 0.021 0.000 1.071 189 A CA -0.408 51.640 52.037 0.019 0.000 0.685 189 A CB 2.102 21.100 19.000 -0.003 0.000 1.285 189 A HN 0.617 nan 8.150 nan 0.000 0.405 190 Q N 0.223 120.038 119.800 0.025 0.000 2.438 190 Q HA 0.526 4.866 4.340 -0.000 0.000 0.272 190 Q C -2.012 174.001 176.000 0.022 0.000 0.994 190 Q CA -0.399 55.421 55.803 0.027 0.000 0.887 190 Q CB 2.075 30.843 28.738 0.051 0.000 1.432 190 Q HN 0.872 nan 8.270 nan 0.000 0.392 191 V N 3.135 123.053 119.914 0.007 0.000 2.530 191 V HA 0.643 4.763 4.120 -0.000 0.000 0.282 191 V C -0.588 175.536 176.094 0.050 0.000 1.048 191 V CA -0.199 62.101 62.300 0.000 0.000 0.997 191 V CB 1.341 33.153 31.823 -0.018 0.000 0.987 191 V HN 0.604 nan 8.190 nan 0.000 0.477 192 V N 3.926 123.905 119.914 0.108 0.000 2.577 192 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 192 V C -0.444 175.752 176.094 0.170 0.000 1.052 192 V CA -0.810 61.569 62.300 0.133 0.000 0.891 192 V CB 1.800 33.730 31.823 0.177 0.000 1.017 192 V HN 0.851 nan 8.190 nan 0.000 0.436 193 D N 4.255 124.700 120.400 0.076 0.000 2.367 193 D HA 0.164 4.803 4.640 -0.000 0.000 0.255 193 D C 1.172 177.482 176.300 0.016 0.000 1.300 193 D CA 0.186 54.213 54.000 0.045 0.000 0.959 193 D CB 1.085 41.864 40.800 -0.035 0.000 1.064 193 D HN 0.517 nan 8.370 nan 0.000 0.509 194 L N 3.509 124.770 121.223 0.063 0.000 2.079 194 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 194 L C 2.412 179.217 176.870 -0.109 0.000 1.081 194 L CA 1.014 55.857 54.840 0.004 0.000 0.752 194 L CB -0.227 41.812 42.059 -0.033 0.000 0.896 194 L HN 0.360 nan 8.230 nan 0.000 0.433 195 K N 0.171 120.368 120.400 -0.338 0.000 2.439 195 K HA -0.091 4.229 4.320 -0.000 0.000 0.197 195 K C 1.776 178.002 176.600 -0.622 0.000 1.041 195 K CA 0.890 56.600 56.287 -0.962 0.000 0.970 195 K CB 0.150 32.060 32.500 -0.983 0.000 0.773 195 K HN 0.290 nan 8.250 nan 0.000 0.479 196 A N 0.375 123.031 122.820 -0.273 0.000 2.014 196 A HA 0.070 4.390 4.320 -0.000 0.000 0.210 196 A C 1.495 179.044 177.584 -0.060 0.000 1.188 196 A CA 0.310 52.252 52.037 -0.157 0.000 0.731 196 A CB 0.198 19.133 19.000 -0.109 0.000 0.858 196 A HN 0.067 nan 8.150 nan 0.000 0.464 197 K N -0.692 119.701 120.400 -0.012 0.000 2.348 197 K HA 0.399 4.719 4.320 -0.000 0.000 0.194 197 K C 0.013 176.747 176.600 0.223 0.000 1.052 197 K CA 0.308 56.626 56.287 0.052 0.000 1.004 197 K CB 0.181 32.695 32.500 0.023 0.000 0.873 197 K HN 0.400 nan 8.250 nan 0.000 0.523 198 L N 2.843 124.194 121.223 0.213 0.000 2.341 198 L HA 0.402 4.742 4.340 -0.000 0.000 0.267 198 L C -2.316 174.805 176.870 0.418 0.000 1.009 198 L CA -2.295 52.712 54.840 0.278 0.000 0.819 198 L CB 2.132 44.288 42.059 0.161 0.000 1.323 198 L HN -0.131 nan 8.230 nan 0.000 0.425 199 P HA 0.095 nan 4.420 nan 0.000 0.273 199 P C -0.054 177.303 177.300 0.095 0.000 1.250 199 P CA -0.261 62.983 63.100 0.241 0.000 0.793 199 P CB 0.931 32.672 31.700 0.069 0.000 1.011 200 E N 0.252 120.226 120.200 -0.376 0.000 2.070 200 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 200 E C 0.351 176.713 176.600 -0.397 0.000 1.004 200 E CA 1.409 57.265 56.400 -0.907 0.000 0.805 200 E CB -0.160 29.013 29.700 -0.878 0.000 0.744 200 E HN 0.413 nan 8.360 nan 0.000 0.451 201 R N 0.805 121.166 120.500 -0.231 0.000 2.255 201 R HA 0.266 4.606 4.340 -0.000 0.000 0.326 201 R C -0.307 175.918 176.300 -0.125 0.000 0.986 201 R CA -0.418 55.596 56.100 -0.144 0.000 0.847 201 R CB 1.500 31.728 30.300 -0.120 0.000 1.111 201 R HN -0.028 nan 8.270 nan 0.000 0.452 202 V N -1.088 118.741 119.914 -0.141 0.000 3.145 202 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 202 V C -0.543 175.389 176.094 -0.271 0.000 1.238 202 V CA -1.120 61.046 62.300 -0.223 0.000 1.066 202 V CB 2.262 33.897 31.823 -0.314 0.000 1.144 202 V HN 0.581 nan 8.190 nan 0.000 0.465 203 K N 0.240 120.409 120.400 -0.385 0.000 2.422 203 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 203 K C -2.003 174.219 176.600 -0.630 0.000 0.933 203 K CA -0.339 55.739 56.287 -0.348 0.000 0.798 203 K CB 2.395 34.772 32.500 -0.206 0.000 1.238 203 K HN 0.587 nan 8.250 nan 0.000 0.428 204 F N 0.321 120.098 119.950 -0.287 0.000 2.450 204 F HA 0.671 5.198 4.527 -0.000 0.000 0.332 204 F C 0.870 176.451 175.800 -0.364 0.000 1.093 204 F CA 0.037 57.797 58.000 -0.399 0.000 1.003 204 F CB 2.209 41.085 39.000 -0.207 0.000 1.151 204 F HN 0.664 nan 8.300 nan 0.000 0.474 205 G N 1.293 109.682 108.800 -0.685 0.000 2.430 205 G HA2 0.548 4.507 3.960 -0.000 0.000 0.300 205 G HA3 0.548 4.507 3.960 -0.000 0.000 0.300 205 G C -2.300 172.087 174.900 -0.855 0.000 1.330 205 G CA -0.778 43.908 45.100 -0.691 0.000 0.813 205 G HN 0.265 nan 8.290 nan 0.000 0.487 206 F N 0.183 120.018 119.950 -0.192 0.000 2.551 206 F HA 0.827 5.354 4.527 -0.000 0.000 0.316 206 F C 0.552 176.392 175.800 0.067 0.000 1.089 206 F CA -0.683 57.263 58.000 -0.090 0.000 0.915 206 F CB 2.689 41.506 39.000 -0.304 0.000 1.186 206 F HN 0.531 nan 8.300 nan 0.000 0.456 207 S N 1.252 117.074 115.700 0.203 0.000 2.632 207 S HA 0.970 5.440 4.470 -0.000 0.000 0.289 207 S C -1.150 173.375 174.600 -0.126 0.000 1.115 207 S CA -0.227 57.965 58.200 -0.012 0.000 0.889 207 S CB 1.683 64.719 63.200 -0.272 0.000 1.116 207 S HN 1.014 nan 8.310 nan 0.000 0.486 208 A N 1.148 123.876 122.820 -0.154 0.000 2.568 208 A HA 0.944 5.264 4.320 -0.000 0.000 0.291 208 A C -0.894 176.617 177.584 -0.122 0.000 1.159 208 A CA -0.214 51.702 52.037 -0.203 0.000 0.679 208 A CB 1.075 19.942 19.000 -0.222 0.000 1.285 208 A HN 1.814 nan 8.150 nan 0.000 0.428 209 S N -1.495 114.163 115.700 -0.070 0.000 2.595 209 S HA 0.853 5.322 4.470 -0.000 0.000 0.270 209 S C -0.322 174.306 174.600 0.047 0.000 1.145 209 S CA -0.083 58.104 58.200 -0.022 0.000 0.825 209 S CB 0.939 64.102 63.200 -0.062 0.000 1.107 209 S HN 2.400 nan 8.310 nan 0.000 0.461 210 G N 0.131 108.932 108.800 0.003 0.000 2.725 210 G HA2 0.806 4.765 3.960 -0.000 0.000 0.288 210 G HA3 0.806 4.765 3.960 -0.000 0.000 0.288 210 G C -0.619 174.255 174.900 -0.042 0.000 1.399 210 G CA -0.228 44.858 45.100 -0.023 0.000 0.859 210 G HN 1.594 nan 8.290 nan 0.000 0.479 211 S N -1.197 114.466 115.700 -0.061 0.000 2.874 211 S HA 0.516 4.985 4.470 -0.000 0.000 0.318 211 S C 1.195 175.785 174.600 -0.017 0.000 1.109 211 S CA -0.651 57.522 58.200 -0.045 0.000 0.878 211 S CB 1.085 64.237 63.200 -0.079 0.000 1.307 211 S HN 0.604 nan 8.310 nan 0.000 0.592 212 L N 0.038 121.264 121.223 0.005 0.000 2.044 212 L HA 0.185 4.525 4.340 -0.000 0.000 0.205 212 L C 1.982 178.909 176.870 0.095 0.000 1.075 212 L CA 1.888 56.751 54.840 0.039 0.000 0.747 212 L CB -0.888 41.188 42.059 0.028 0.000 0.903 212 L HN 0.950 nan 8.230 nan 0.000 0.435 213 G N -1.430 107.407 108.800 0.062 0.000 2.921 213 G HA2 0.146 4.106 3.960 -0.000 0.000 0.213 213 G HA3 0.146 4.106 3.960 -0.000 0.000 0.213 213 G C 0.583 175.562 174.900 0.133 0.000 1.143 213 G CA 0.423 45.582 45.100 0.099 0.000 0.764 213 G HN 0.445 nan 8.290 nan 0.000 0.542 214 G N 0.376 109.177 108.800 0.003 0.000 2.384 214 G HA2 0.656 4.615 3.960 -0.000 0.000 0.316 214 G HA3 0.656 4.615 3.960 -0.000 0.000 0.316 214 G C -0.611 174.240 174.900 -0.082 0.000 1.160 214 G CA -0.626 44.426 45.100 -0.081 0.000 0.936 214 G HN 0.229 nan 8.290 nan 0.000 0.455 215 R N 1.080 121.518 120.500 -0.102 0.000 2.680 215 R HA 0.636 4.975 4.340 -0.000 0.000 0.269 215 R C -0.877 175.271 176.300 -0.254 0.000 1.026 215 R CA -0.899 55.037 56.100 -0.273 0.000 0.889 215 R CB 2.519 32.460 30.300 -0.598 0.000 1.241 215 R HN 0.818 nan 8.270 nan 0.000 0.463 216 Q N 0.838 120.436 119.800 -0.336 0.000 2.900 216 Q HA 0.365 4.705 4.340 -0.000 0.000 0.297 216 Q C -1.457 174.243 176.000 -0.500 0.000 0.889 216 Q CA -0.926 54.684 55.803 -0.321 0.000 0.777 216 Q CB 0.871 29.488 28.738 -0.202 0.000 1.518 216 Q HN 0.465 nan 8.270 nan 0.000 0.430 217 I N 1.229 121.593 120.570 -0.344 0.000 2.472 217 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 217 I C -0.612 175.327 176.117 -0.296 0.000 1.016 217 I CA -0.548 60.573 61.300 -0.298 0.000 1.348 217 I CB 0.783 38.703 38.000 -0.134 0.000 1.417 217 I HN 0.549 nan 8.210 nan 0.000 0.521 218 H N 6.301 125.331 119.070 -0.066 0.000 2.887 218 H HA 0.453 5.008 4.556 -0.000 0.000 0.300 218 H C -0.935 174.337 175.328 -0.094 0.000 1.038 218 H CA -0.612 55.386 56.048 -0.083 0.000 1.352 218 H CB 1.069 30.760 29.762 -0.118 0.000 1.473 218 H HN 0.314 nan 8.280 nan 0.000 0.503 219 L N 4.510 125.771 121.223 0.064 0.000 2.287 219 L HA 0.340 4.679 4.340 -0.000 0.000 0.287 219 L C -0.494 176.372 176.870 -0.005 0.000 1.022 219 L CA -0.895 53.953 54.840 0.014 0.000 0.814 219 L CB 1.410 43.495 42.059 0.043 0.000 1.217 219 L HN 0.581 nan 8.230 nan 0.000 0.420 220 I N 4.430 124.924 120.570 -0.126 0.000 2.306 220 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 220 I C 1.206 177.332 176.117 0.015 0.000 1.036 220 I CA 0.016 61.187 61.300 -0.215 0.000 1.221 220 I CB 1.218 38.886 38.000 -0.552 0.000 1.385 220 I HN 0.666 nan 8.210 nan 0.000 0.472 221 R N 3.304 123.886 120.500 0.138 0.000 2.100 221 R HA 0.062 4.402 4.340 -0.000 0.000 0.220 221 R C 0.501 177.039 176.300 0.397 0.000 1.091 221 R CA 0.579 56.825 56.100 0.242 0.000 0.986 221 R CB 0.110 30.501 30.300 0.151 0.000 0.888 221 R HN 0.720 nan 8.270 nan 0.000 0.444 222 S N -1.607 114.334 115.700 0.401 0.000 2.588 222 S HA 0.486 4.956 4.470 -0.000 0.000 0.269 222 S C -2.148 172.858 174.600 0.676 0.000 1.157 222 S CA -1.037 57.452 58.200 0.481 0.000 0.824 222 S CB 2.028 65.401 63.200 0.288 0.000 1.126 222 S HN 0.271 nan 8.310 nan 0.000 0.464 223 W N 2.016 123.620 121.300 0.505 0.000 3.624 223 W HA 0.661 5.321 4.660 0.000 0.000 0.312 223 W C -1.586 175.197 176.519 0.440 0.000 1.203 223 W CA -0.259 57.454 57.345 0.612 0.000 1.225 223 W CB 1.629 31.650 29.460 0.934 0.000 1.321 223 W HN 1.321 nan 8.180 nan 0.000 0.506 224 S N 5.433 121.333 115.700 0.333 0.000 2.614 224 S HA 0.825 5.295 4.470 -0.000 0.000 0.288 224 S C -1.692 172.690 174.600 -0.364 0.000 1.137 224 S CA -0.492 57.610 58.200 -0.163 0.000 0.992 224 S CB 1.846 65.007 63.200 -0.066 0.000 1.026 224 S HN 0.571 nan 8.310 nan 0.000 0.486 225 F N 1.805 121.066 119.950 -1.148 0.000 2.576 225 F HA 0.800 5.327 4.527 -0.000 0.000 0.313 225 F C -1.045 174.178 175.800 -0.961 0.000 1.078 225 F CA -0.109 57.229 58.000 -1.104 0.000 0.921 225 F CB 2.344 40.343 39.000 -1.669 0.000 1.232 225 F HN 0.704 nan 8.300 nan 0.000 0.459 226 T N 3.137 117.028 114.554 -1.105 0.000 3.172 226 T HA 0.519 4.869 4.350 -0.000 0.000 0.320 226 T C -1.523 172.758 174.700 -0.700 0.000 1.085 226 T CA -0.805 60.916 62.100 -0.632 0.000 1.052 226 T CB 1.314 69.959 68.868 -0.372 0.000 1.107 226 T HN 0.730 nan 8.240 nan 0.000 0.458 227 S N 1.729 117.255 115.700 -0.290 0.000 2.548 227 S HA 0.874 5.344 4.470 -0.000 0.000 0.286 227 S C -0.819 173.808 174.600 0.044 0.000 1.098 227 S CA -0.785 57.386 58.200 -0.049 0.000 0.930 227 S CB 2.072 65.403 63.200 0.218 0.000 1.070 227 S HN 0.508 nan 8.310 nan 0.000 0.480 228 T N 2.846 117.441 114.554 0.069 0.000 2.879 228 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 228 T C -1.367 173.392 174.700 0.098 0.000 0.993 228 T CA -0.452 61.687 62.100 0.064 0.000 0.975 228 T CB 1.184 70.069 68.868 0.027 0.000 0.981 228 T HN 0.663 nan 8.240 nan 0.000 0.439 229 L N 4.989 126.271 121.223 0.099 0.000 2.295 229 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 229 L C -0.570 176.349 176.870 0.082 0.000 1.018 229 L CA -0.586 54.320 54.840 0.110 0.000 0.841 229 L CB 0.233 42.364 42.059 0.122 0.000 1.218 229 L HN 0.665 nan 8.230 nan 0.000 0.424 230 I N 4.638 125.255 120.570 0.077 0.000 2.618 230 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 230 I C -0.020 176.134 176.117 0.062 0.000 1.146 230 I CA 0.526 61.862 61.300 0.059 0.000 1.425 230 I CB 0.701 38.733 38.000 0.052 0.000 1.383 230 I HN 0.769 nan 8.210 nan 0.000 0.562 231 T N 1.482 116.065 114.554 0.049 0.000 3.176 231 T HA 0.556 4.905 4.350 -0.000 0.000 0.337 231 T C -0.420 174.301 174.700 0.036 0.000 0.957 231 T CA -0.736 61.393 62.100 0.047 0.000 1.092 231 T CB 1.300 70.195 68.868 0.045 0.000 1.018 231 T HN 0.722 nan 8.240 nan 0.000 0.473 232 T N 0.000 114.575 114.554 0.034 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.116 62.100 0.027 0.000 1.349 232 T CB 0.000 68.881 68.868 0.022 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658