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 1yv9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLDYQGYLID LDGTIYLGKE PIPAGKRFVE RLQEKDLPFL FVTNNTTKSP DATA SEQUENCE ETVAQRLANE FDIHVPASLV YTATLATIDY MKEANRGKKV FVIGEAGLID DATA SEQUENCE LILEAGFEWD ETNPDYVVVG LDTELSYEKV VLATLAIQKG ALFIGTNPDK DATA SEQUENCE NIPTERGLLP GAGSVVTFVE TATQTKPVYI GKPKAIIMER AIAHLGVEKE DATA SEQUENCE QVIMVGDNYE TDIQSGIQNG IDSLLVTSGF TPKSAVPTLP TPPTYVVDSL DATA SEQUENCE DEWTFEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.230 58.200 0.049 0.000 1.107 2 S CB 0.000 63.265 63.200 0.108 0.000 0.593 3 L N 2.525 123.769 121.223 0.035 0.000 3.159 3 L HA -0.064 4.276 4.340 -0.000 0.000 0.681 3 L C -1.096 175.756 176.870 -0.031 0.000 1.292 3 L CA 1.311 56.155 54.840 0.006 0.000 1.187 3 L CB -2.077 39.980 42.059 -0.003 0.000 1.853 3 L HN 0.943 nan 8.230 nan 0.000 0.893 4 D N 0.116 120.493 120.400 -0.039 0.000 2.736 4 D HA 0.177 4.817 4.640 -0.000 0.000 0.146 4 D C -0.319 175.802 176.300 -0.298 0.000 1.409 4 D CA 0.175 54.059 54.000 -0.194 0.000 1.559 4 D CB 0.332 41.062 40.800 -0.117 0.000 1.683 4 D HN 0.274 nan 8.370 nan 0.000 0.196 5 Y N 1.620 121.996 120.300 0.126 0.000 2.330 5 Y HA 0.299 4.849 4.550 -0.000 0.000 0.336 5 Y C 1.296 177.233 175.900 0.062 0.000 1.036 5 Y CA -0.071 58.040 58.100 0.019 0.000 1.125 5 Y CB 1.823 40.194 38.460 -0.150 0.000 1.194 5 Y HN -0.009 nan 8.280 nan 0.000 0.469 6 Q N 1.954 121.840 119.800 0.143 0.000 2.352 6 Q HA 0.263 4.603 4.340 -0.000 0.000 0.212 6 Q C 0.511 176.593 176.000 0.137 0.000 0.888 6 Q CA -0.016 55.866 55.803 0.131 0.000 0.934 6 Q CB 1.147 29.927 28.738 0.070 0.000 1.093 6 Q HN 0.853 nan 8.270 nan 0.000 0.523 7 G N -0.441 108.410 108.800 0.086 0.000 2.667 7 G HA2 0.555 4.515 3.960 -0.000 0.000 0.298 7 G HA3 0.555 4.515 3.960 -0.000 0.000 0.298 7 G C -1.889 173.014 174.900 0.005 0.000 1.377 7 G CA -0.357 44.804 45.100 0.101 0.000 0.964 7 G HN -0.030 nan 8.290 nan 0.000 0.493 8 Y N 0.703 121.022 120.300 0.032 0.000 2.391 8 Y HA 0.513 5.063 4.550 -0.000 0.000 0.341 8 Y C -0.442 175.470 175.900 0.020 0.000 0.965 8 Y CA -1.110 56.998 58.100 0.013 0.000 1.067 8 Y CB 2.387 40.840 38.460 -0.012 0.000 1.199 8 Y HN 0.201 nan 8.280 nan 0.000 0.450 9 L N 5.537 126.827 121.223 0.112 0.000 2.282 9 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 9 L C -0.378 176.559 176.870 0.112 0.000 1.033 9 L CA -0.703 54.186 54.840 0.082 0.000 0.807 9 L CB 0.787 42.858 42.059 0.020 0.000 1.209 9 L HN 0.572 nan 8.230 nan 0.000 0.423 10 I N 1.944 122.605 120.570 0.151 0.000 2.509 10 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 10 I C -0.029 176.249 176.117 0.269 0.000 1.020 10 I CA -0.817 60.603 61.300 0.200 0.000 1.088 10 I CB 2.454 40.595 38.000 0.235 0.000 1.267 10 I HN 0.432 nan 8.210 nan 0.000 0.430 11 D N 3.847 124.336 120.400 0.149 0.000 2.383 11 D HA 0.378 5.018 4.640 -0.000 0.000 0.248 11 D C 0.203 176.544 176.300 0.068 0.000 1.170 11 D CA 0.081 54.135 54.000 0.090 0.000 0.977 11 D CB 1.346 42.153 40.800 0.012 0.000 1.120 11 D HN 0.395 nan 8.370 nan 0.000 0.481 12 L N 0.009 121.183 121.223 -0.082 0.000 2.864 12 L HA 0.216 4.556 4.340 -0.000 0.000 0.177 12 L C 0.478 176.943 176.870 -0.676 0.000 1.341 12 L CA -0.429 54.209 54.840 -0.336 0.000 0.892 12 L CB -0.394 41.477 42.059 -0.313 0.000 1.290 12 L HN 0.392 nan 8.230 nan 0.000 0.545 13 D N -0.296 119.657 120.400 -0.745 0.000 2.506 13 D HA 0.249 4.889 4.640 -0.000 0.000 0.234 13 D C 0.985 177.061 176.300 -0.374 0.000 1.143 13 D CA 1.629 55.167 54.000 -0.770 0.000 0.871 13 D CB 0.851 41.489 40.800 -0.269 0.000 1.190 13 D HN 0.556 nan 8.370 nan 0.000 0.459 14 G N 1.982 110.558 108.800 -0.373 0.000 2.245 14 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.264 14 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.264 14 G C 1.112 175.892 174.900 -0.199 0.000 0.985 14 G CA 0.865 45.809 45.100 -0.259 0.000 0.625 14 G HN 0.582 nan 8.290 nan 0.000 0.536 15 T N -0.567 113.838 114.554 -0.249 0.000 3.098 15 T HA 0.345 4.695 4.350 -0.000 0.000 0.246 15 T C 1.942 176.530 174.700 -0.187 0.000 0.983 15 T CA 0.984 62.975 62.100 -0.181 0.000 1.094 15 T CB 0.151 68.945 68.868 -0.123 0.000 1.035 15 T HN 0.143 nan 8.240 nan 0.000 0.456 16 I N 0.540 120.942 120.570 -0.280 0.000 3.790 16 I HA 0.301 4.471 4.170 -0.000 0.000 0.305 16 I C -0.188 175.778 176.117 -0.252 0.000 1.253 16 I CA 0.308 61.493 61.300 -0.191 0.000 1.355 16 I CB -0.232 37.698 38.000 -0.116 0.000 1.137 16 I HN 0.360 nan 8.210 nan 0.000 0.435 17 Y N -0.252 119.819 120.300 -0.381 0.000 2.480 17 Y HA 0.656 5.206 4.550 -0.000 0.000 0.329 17 Y C -1.210 174.503 175.900 -0.312 0.000 1.127 17 Y CA -1.810 55.959 58.100 -0.552 0.000 1.037 17 Y CB 0.948 38.575 38.460 -1.389 0.000 1.320 17 Y HN -0.147 nan 8.280 nan 0.000 0.446 18 L N 5.186 126.399 121.223 -0.017 0.000 2.494 18 L HA 0.763 5.103 4.340 -0.000 0.000 0.251 18 L C 0.647 177.570 176.870 0.087 0.000 1.119 18 L CA 1.159 55.982 54.840 -0.030 0.000 1.026 18 L CB -0.032 41.981 42.059 -0.076 0.000 1.370 18 L HN 1.288 nan 8.230 nan 0.000 0.426 19 G N 2.728 111.647 108.800 0.198 0.000 2.972 19 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 19 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 19 G C 0.753 175.810 174.900 0.261 0.000 1.506 19 G CA 0.208 45.420 45.100 0.186 0.000 1.016 19 G HN 0.337 nan 8.290 nan 0.000 0.563 20 K N 1.504 122.040 120.400 0.226 0.000 2.391 20 K HA 0.300 4.620 4.320 -0.000 0.000 0.197 20 K C 0.882 177.681 176.600 0.331 0.000 1.087 20 K CA 0.525 56.963 56.287 0.253 0.000 1.012 20 K CB 0.600 33.140 32.500 0.066 0.000 0.925 20 K HN 0.668 nan 8.250 nan 0.000 0.547 21 E N 3.861 124.220 120.200 0.265 0.000 2.259 21 E HA 0.106 4.456 4.350 -0.000 0.000 0.281 21 E C -2.244 174.567 176.600 0.352 0.000 1.037 21 E CA -2.096 54.447 56.400 0.239 0.000 0.854 21 E CB 1.076 30.845 29.700 0.116 0.000 1.051 21 E HN -0.103 nan 8.360 nan 0.000 0.409 22 P HA 0.151 nan 4.420 nan 0.000 0.277 22 P C -0.550 176.825 177.300 0.126 0.000 1.271 22 P CA -0.337 62.969 63.100 0.343 0.000 0.795 22 P CB 0.922 32.920 31.700 0.497 0.000 1.101 23 I N 1.469 122.075 120.570 0.059 0.000 2.405 23 I HA 0.196 4.366 4.170 -0.000 0.000 0.280 23 I C -1.707 174.439 176.117 0.047 0.000 1.027 23 I CA -2.682 58.630 61.300 0.020 0.000 1.161 23 I CB 0.722 38.699 38.000 -0.039 0.000 1.300 23 I HN 0.157 nan 8.210 nan 0.000 0.463 24 P HA -0.217 nan 4.420 nan 0.000 0.213 24 P C 1.700 179.036 177.300 0.061 0.000 1.176 24 P CA 2.175 65.312 63.100 0.061 0.000 0.919 24 P CB 0.432 32.160 31.700 0.047 0.000 0.791 25 A N -0.352 122.493 122.820 0.042 0.000 1.903 25 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 25 A C 2.545 180.175 177.584 0.076 0.000 1.191 25 A CA 2.600 54.665 52.037 0.047 0.000 0.638 25 A CB -2.038 16.968 19.000 0.009 0.000 0.823 25 A HN 0.309 nan 8.150 nan 0.000 0.451 26 G N -0.574 108.250 108.800 0.040 0.000 2.505 26 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 26 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 26 G C 1.646 176.634 174.900 0.146 0.000 1.145 26 G CA 1.465 46.602 45.100 0.063 0.000 0.761 26 G HN 0.644 nan 8.290 nan 0.000 0.571 27 K N 0.264 120.735 120.400 0.118 0.000 2.148 27 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 27 K C 2.659 179.335 176.600 0.126 0.000 1.050 27 K CA 0.698 57.062 56.287 0.128 0.000 0.942 27 K CB -0.084 32.489 32.500 0.123 0.000 0.724 27 K HN 0.244 nan 8.250 nan 0.000 0.446 28 R N -0.717 119.861 120.500 0.130 0.000 2.115 28 R HA -0.060 4.279 4.340 -0.000 0.000 0.226 28 R C 2.065 178.458 176.300 0.155 0.000 1.100 28 R CA 1.012 57.184 56.100 0.120 0.000 0.980 28 R CB -0.288 30.075 30.300 0.106 0.000 0.875 28 R HN 0.152 nan 8.270 nan 0.000 0.445 29 F N 0.972 120.938 119.950 0.027 0.000 2.134 29 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 29 F C 1.930 177.703 175.800 -0.044 0.000 1.097 29 F CA 1.169 59.194 58.000 0.041 0.000 1.264 29 F CB -0.114 38.889 39.000 0.006 0.000 1.001 29 F HN -0.279 nan 8.300 nan 0.000 0.479 30 V N -0.128 119.752 119.914 -0.057 0.000 2.379 30 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 30 V C 2.186 178.141 176.094 -0.232 0.000 1.044 30 V CA 2.070 64.197 62.300 -0.289 0.000 1.036 30 V CB -0.642 31.158 31.823 -0.038 0.000 0.664 30 V HN 0.268 nan 8.190 nan 0.000 0.453 31 E N 0.020 120.188 120.200 -0.054 0.000 2.077 31 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 31 E C 2.461 179.045 176.600 -0.027 0.000 0.989 31 E CA 1.224 57.623 56.400 -0.003 0.000 0.800 31 E CB -0.135 29.595 29.700 0.050 0.000 0.746 31 E HN 0.544 nan 8.360 nan 0.000 0.452 32 R N 0.256 120.745 120.500 -0.018 0.000 2.092 32 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 32 R C 2.419 178.652 176.300 -0.112 0.000 1.119 32 R CA 0.835 56.974 56.100 0.063 0.000 0.970 32 R CB -0.275 30.205 30.300 0.300 0.000 0.864 32 R HN 0.154 nan 8.270 nan 0.000 0.440 33 L N 0.742 121.715 121.223 -0.417 0.000 2.046 33 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 33 L C 2.547 179.267 176.870 -0.250 0.000 1.077 33 L CA 1.521 55.964 54.840 -0.662 0.000 0.747 33 L CB -0.344 41.076 42.059 -1.065 0.000 0.896 33 L HN 0.284 nan 8.230 nan 0.000 0.432 34 Q N -0.392 119.333 119.800 -0.126 0.000 2.046 34 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 34 Q C 2.135 178.145 176.000 0.016 0.000 0.975 34 Q CA 1.533 57.366 55.803 0.050 0.000 0.836 34 Q CB -0.063 28.730 28.738 0.092 0.000 0.896 34 Q HN 0.502 nan 8.270 nan 0.000 0.428 35 E N 0.882 121.080 120.200 -0.003 0.000 2.058 35 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 35 E C 1.381 177.982 176.600 0.003 0.000 0.997 35 E CA 0.981 57.388 56.400 0.012 0.000 0.801 35 E CB 0.063 29.777 29.700 0.023 0.000 0.746 35 E HN 0.184 nan 8.360 nan 0.000 0.450 36 K N 0.787 121.175 120.400 -0.022 0.000 2.505 36 K HA -0.037 4.283 4.320 -0.000 0.000 0.192 36 K C -0.524 176.056 176.600 -0.034 0.000 1.025 36 K CA 0.270 56.545 56.287 -0.021 0.000 1.086 36 K CB 0.233 32.718 32.500 -0.025 0.000 0.840 36 K HN 0.031 nan 8.250 nan 0.000 0.514 37 D N 0.998 121.384 120.400 -0.023 0.000 2.708 37 D HA -0.203 4.437 4.640 -0.000 0.000 0.236 37 D C -0.563 175.729 176.300 -0.014 0.000 1.146 37 D CA 0.925 54.922 54.000 -0.006 0.000 0.662 37 D CB -1.290 39.511 40.800 0.001 0.000 1.059 37 D HN 0.295 nan 8.370 nan 0.000 0.428 38 L N -0.040 121.156 121.223 -0.046 0.000 2.357 38 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 38 L C -1.796 175.113 176.870 0.064 0.000 1.080 38 L CA -1.662 53.154 54.840 -0.040 0.000 0.803 38 L CB 0.973 42.899 42.059 -0.221 0.000 1.174 38 L HN -0.275 nan 8.230 nan 0.000 0.443 39 P HA 0.240 nan 4.420 nan 0.000 0.282 39 P C -1.272 176.103 177.300 0.126 0.000 1.262 39 P CA 0.028 63.145 63.100 0.028 0.000 0.773 39 P CB 0.414 32.123 31.700 0.015 0.000 0.879 40 F N 2.429 122.325 119.950 -0.091 0.000 2.641 40 F HA 0.757 5.284 4.527 0.000 0.000 0.308 40 F C -2.306 173.395 175.800 -0.165 0.000 1.105 40 F CA -1.473 56.455 58.000 -0.120 0.000 0.964 40 F CB 1.109 39.966 39.000 -0.238 0.000 1.294 40 F HN 0.109 nan 8.300 nan 0.000 0.442 41 L N 3.015 124.220 121.223 -0.030 0.000 2.401 41 L HA 0.707 5.047 4.340 -0.000 0.000 0.266 41 L C -1.765 175.121 176.870 0.026 0.000 0.991 41 L CA -0.682 54.113 54.840 -0.075 0.000 0.818 41 L CB 1.771 43.822 42.059 -0.014 0.000 1.321 41 L HN 0.638 nan 8.230 nan 0.000 0.413 42 F N 4.054 124.115 119.950 0.186 0.000 2.394 42 F HA 0.593 5.120 4.527 -0.000 0.000 0.340 42 F C 0.212 176.099 175.800 0.144 0.000 1.105 42 F CA -0.416 57.689 58.000 0.175 0.000 1.124 42 F CB 1.646 40.749 39.000 0.172 0.000 1.145 42 F HN 0.293 nan 8.300 nan 0.000 0.505 43 V N 0.467 120.576 119.914 0.325 0.000 2.525 43 V HA 0.805 4.925 4.120 -0.000 0.000 0.299 43 V C -0.653 175.528 176.094 0.145 0.000 1.034 43 V CA -0.328 62.105 62.300 0.222 0.000 0.863 43 V CB 1.252 33.170 31.823 0.158 0.000 0.999 43 V HN 0.781 nan 8.190 nan 0.000 0.423 44 T N 2.731 117.347 114.554 0.105 0.000 2.912 44 T HA 0.472 4.822 4.350 -0.000 0.000 0.299 44 T C 0.226 174.941 174.700 0.025 0.000 1.052 44 T CA -0.484 61.645 62.100 0.049 0.000 0.996 44 T CB 1.853 70.742 68.868 0.035 0.000 1.070 44 T HN 0.732 nan 8.240 nan 0.000 0.465 45 N N 2.906 121.610 118.700 0.007 0.000 2.398 45 N HA 0.071 4.811 4.740 -0.000 0.000 0.188 45 N C 0.179 175.689 175.510 0.000 0.000 1.122 45 N CA 0.028 53.076 53.050 -0.005 0.000 0.866 45 N CB -0.063 38.408 38.487 -0.026 0.000 0.970 45 N HN 0.503 nan 8.380 nan 0.000 0.462 46 N N 1.063 119.768 118.700 0.009 0.000 2.405 46 N HA -0.007 4.733 4.740 -0.000 0.000 0.260 46 N C 0.703 176.216 175.510 0.004 0.000 1.152 46 N CA 0.328 53.388 53.050 0.017 0.000 0.948 46 N CB 0.669 39.178 38.487 0.036 0.000 1.111 46 N HN 0.143 nan 8.380 nan 0.000 0.485 47 T N -1.175 113.380 114.554 0.002 0.000 3.086 47 T HA -0.046 4.304 4.350 -0.000 0.000 0.250 47 T C 1.597 176.294 174.700 -0.006 0.000 1.074 47 T CA 0.616 62.709 62.100 -0.011 0.000 0.988 47 T CB -0.275 68.585 68.868 -0.013 0.000 0.988 47 T HN 0.457 nan 8.240 nan 0.000 0.530 48 T N -0.317 114.240 114.554 0.006 0.000 3.035 48 T HA 0.172 4.522 4.350 -0.000 0.000 0.268 48 T C 0.584 175.285 174.700 0.003 0.000 1.109 48 T CA 0.226 62.331 62.100 0.007 0.000 1.119 48 T CB -0.319 68.560 68.868 0.017 0.000 0.900 48 T HN 0.407 nan 8.240 nan 0.000 0.503 49 K N 2.011 122.412 120.400 0.002 0.000 2.378 49 K HA 0.516 4.836 4.320 -0.000 0.000 0.252 49 K C -0.218 176.377 176.600 -0.009 0.000 0.931 49 K CA -0.663 55.624 56.287 -0.001 0.000 0.794 49 K CB 2.199 34.703 32.500 0.006 0.000 1.181 49 K HN 0.300 nan 8.250 nan 0.000 0.425 50 S N 1.577 117.271 115.700 -0.011 0.000 2.624 50 S HA 0.213 4.683 4.470 -0.000 0.000 0.263 50 S C -1.872 172.723 174.600 -0.009 0.000 1.287 50 S CA -0.980 57.211 58.200 -0.016 0.000 0.990 50 S CB 0.895 64.088 63.200 -0.011 0.000 0.950 50 S HN 0.272 nan 8.310 nan 0.000 0.561 51 P HA -0.093 nan 4.420 nan 0.000 0.214 51 P C 1.199 178.514 177.300 0.024 0.000 1.163 51 P CA 1.353 64.460 63.100 0.012 0.000 0.883 51 P CB -0.056 31.652 31.700 0.014 0.000 0.788 52 E N -0.991 119.222 120.200 0.022 0.000 2.070 52 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 52 E C 2.002 178.612 176.600 0.017 0.000 1.004 52 E CA 1.760 58.175 56.400 0.025 0.000 0.805 52 E CB -1.785 27.927 29.700 0.020 0.000 0.744 52 E HN 0.223 nan 8.360 nan 0.000 0.451 53 T N 0.169 114.728 114.554 0.008 0.000 2.881 53 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 53 T C 1.876 176.574 174.700 -0.004 0.000 1.068 53 T CA 1.027 63.127 62.100 0.000 0.000 1.131 53 T CB -0.126 68.740 68.868 -0.004 0.000 0.871 53 T HN -0.030 nan 8.240 nan 0.000 0.479 54 V N 1.337 121.252 119.914 0.001 0.000 2.331 54 V HA 0.026 4.146 4.120 -0.000 0.000 0.242 54 V C 2.876 178.967 176.094 -0.006 0.000 1.034 54 V CA 1.310 63.606 62.300 -0.008 0.000 1.027 54 V CB -1.132 30.688 31.823 -0.005 0.000 0.667 54 V HN 0.463 nan 8.190 nan 0.000 0.457 55 A N -0.711 122.121 122.820 0.021 0.000 2.024 55 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 55 A C 2.207 179.809 177.584 0.030 0.000 1.164 55 A CA 2.320 54.384 52.037 0.045 0.000 0.643 55 A CB -0.493 18.554 19.000 0.078 0.000 0.806 55 A HN 0.627 nan 8.150 nan 0.000 0.451 56 Q N -0.660 119.150 119.800 0.017 0.000 1.994 56 Q HA -0.164 4.176 4.340 -0.000 0.000 0.198 56 Q C 2.373 178.362 176.000 -0.018 0.000 0.976 56 Q CA 1.384 57.191 55.803 0.007 0.000 0.828 56 Q CB -0.207 28.533 28.738 0.003 0.000 0.894 56 Q HN 0.685 nan 8.270 nan 0.000 0.432 57 R N -0.012 120.470 120.500 -0.029 0.000 2.170 57 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 57 R C 1.992 178.285 176.300 -0.011 0.000 1.145 57 R CA 1.057 57.126 56.100 -0.052 0.000 0.984 57 R CB -0.115 30.147 30.300 -0.064 0.000 0.869 57 R HN 0.263 nan 8.270 nan 0.000 0.455 58 L N 0.360 121.588 121.223 0.009 0.000 2.044 58 L HA 0.057 4.397 4.340 -0.000 0.000 0.205 58 L C 2.013 178.871 176.870 -0.020 0.000 1.075 58 L CA 2.065 56.936 54.840 0.053 0.000 0.747 58 L CB -0.552 41.512 42.059 0.009 0.000 0.903 58 L HN 0.255 nan 8.230 nan 0.000 0.435 59 A N -1.635 121.133 122.820 -0.087 0.000 2.337 59 A HA 0.118 4.438 4.320 -0.000 0.000 0.227 59 A C 1.507 179.033 177.584 -0.097 0.000 1.259 59 A CA 0.282 52.182 52.037 -0.229 0.000 0.870 59 A CB -0.442 18.505 19.000 -0.088 0.000 0.927 59 A HN 0.474 nan 8.150 nan 0.000 0.497 60 N N -1.375 117.270 118.700 -0.092 0.000 2.325 60 N HA 0.031 4.770 4.740 -0.000 0.000 0.220 60 N C 1.079 176.476 175.510 -0.189 0.000 1.176 60 N CA 0.488 53.481 53.050 -0.095 0.000 0.861 60 N CB 0.567 39.010 38.487 -0.075 0.000 1.230 60 N HN 0.652 nan 8.380 nan 0.000 0.479 61 E N -1.171 118.837 120.200 -0.319 0.000 2.514 61 E HA 0.178 4.527 4.350 -0.000 0.000 0.215 61 E C -0.203 175.786 176.600 -1.019 0.000 0.946 61 E CA 0.153 56.153 56.400 -0.667 0.000 1.038 61 E CB 0.569 29.747 29.700 -0.870 0.000 1.069 61 E HN 0.054 nan 8.360 nan 0.000 0.503 62 F N 0.378 120.267 119.950 -0.102 0.000 2.856 62 F HA 0.221 4.748 4.527 -0.000 0.000 0.338 62 F C -0.103 175.657 175.800 -0.066 0.000 1.100 62 F CA -0.372 57.589 58.000 -0.066 0.000 1.150 62 F CB 0.950 39.915 39.000 -0.057 0.000 1.101 62 F HN -0.167 nan 8.300 nan 0.000 0.548 63 D N 0.958 121.343 120.400 -0.025 0.000 3.039 63 D HA -0.225 4.415 4.640 -0.000 0.000 0.222 63 D C 0.100 176.243 176.300 -0.262 0.000 1.179 63 D CA 0.783 54.723 54.000 -0.100 0.000 0.880 63 D CB -1.555 39.276 40.800 0.052 0.000 1.115 63 D HN 0.279 nan 8.370 nan 0.000 0.416 64 I N 1.330 121.779 120.570 -0.201 0.000 2.365 64 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 64 I C 0.682 176.611 176.117 -0.313 0.000 1.004 64 I CA -0.243 60.987 61.300 -0.118 0.000 1.311 64 I CB 0.874 38.927 38.000 0.088 0.000 1.401 64 I HN -0.101 nan 8.210 nan 0.000 0.491 65 H N 6.386 125.551 119.070 0.159 0.000 2.595 65 H HA 0.516 5.072 4.556 -0.000 0.000 0.313 65 H C -0.728 174.708 175.328 0.181 0.000 1.023 65 H CA -0.490 55.644 56.048 0.142 0.000 1.218 65 H CB 1.619 31.443 29.762 0.102 0.000 1.403 65 H HN 0.397 nan 8.280 nan 0.000 0.477 66 V N 1.402 121.470 119.914 0.258 0.000 2.932 66 V HA 0.505 4.625 4.120 -0.000 0.000 0.307 66 V C -2.608 173.594 176.094 0.181 0.000 1.147 66 V CA -2.125 60.327 62.300 0.252 0.000 0.951 66 V CB 2.493 34.548 31.823 0.386 0.000 1.031 66 V HN 0.453 nan 8.190 nan 0.000 0.426 67 P HA 0.300 nan 4.420 nan 0.000 0.272 67 P C 0.769 178.134 177.300 0.109 0.000 1.230 67 P CA 0.260 63.418 63.100 0.097 0.000 0.788 67 P CB 1.465 33.203 31.700 0.062 0.000 0.949 68 A N 1.681 124.555 122.820 0.090 0.000 2.067 68 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 68 A C 2.125 179.769 177.584 0.101 0.000 1.158 68 A CA 1.694 53.785 52.037 0.090 0.000 0.661 68 A CB -1.418 17.620 19.000 0.063 0.000 0.801 68 A HN 0.663 nan 8.150 nan 0.000 0.452 69 S N -0.106 115.651 115.700 0.096 0.000 2.447 69 S HA 0.008 4.478 4.470 -0.000 0.000 0.233 69 S C 1.426 176.108 174.600 0.136 0.000 1.006 69 S CA 1.038 59.309 58.200 0.118 0.000 0.957 69 S CB -0.523 62.736 63.200 0.098 0.000 0.773 69 S HN 0.477 nan 8.310 nan 0.000 0.507 70 L N 1.536 122.825 121.223 0.109 0.000 2.599 70 L HA 0.244 4.584 4.340 -0.000 0.000 0.230 70 L C -0.265 176.766 176.870 0.267 0.000 1.141 70 L CA -0.046 54.844 54.840 0.083 0.000 0.877 70 L CB 0.088 42.116 42.059 -0.051 0.000 1.009 70 L HN 0.188 nan 8.230 nan 0.000 0.447 71 V N -0.065 120.005 119.914 0.261 0.000 2.259 71 V HA 0.121 4.241 4.120 -0.000 0.000 0.267 71 V C -0.696 175.501 176.094 0.173 0.000 1.051 71 V CA -0.542 61.920 62.300 0.271 0.000 0.830 71 V CB 0.438 32.358 31.823 0.161 0.000 1.080 71 V HN 0.063 nan 8.190 nan 0.000 0.467 72 Y N 3.825 124.172 120.300 0.079 0.000 2.477 72 Y HA 0.472 5.022 4.550 -0.000 0.000 0.349 72 Y C 0.782 176.684 175.900 0.003 0.000 0.977 72 Y CA 0.250 58.336 58.100 -0.023 0.000 1.214 72 Y CB 1.255 39.659 38.460 -0.095 0.000 1.124 72 Y HN 0.611 nan 8.280 nan 0.000 0.521 73 T N 3.155 117.505 114.554 -0.340 0.000 2.927 73 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 73 T C 1.210 175.755 174.700 -0.259 0.000 0.998 73 T CA -0.114 61.868 62.100 -0.198 0.000 1.019 73 T CB 1.278 70.061 68.868 -0.143 0.000 1.061 73 T HN 0.786 nan 8.240 nan 0.000 0.518 74 A N 1.864 124.622 122.820 -0.104 0.000 2.019 74 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 74 A C 2.308 179.834 177.584 -0.097 0.000 1.164 74 A CA 2.259 54.258 52.037 -0.065 0.000 0.644 74 A CB -1.312 17.674 19.000 -0.023 0.000 0.805 74 A HN 0.911 nan 8.150 nan 0.000 0.449 75 T N 0.302 114.784 114.554 -0.120 0.000 2.788 75 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 75 T C 1.659 176.277 174.700 -0.137 0.000 1.044 75 T CA 1.390 63.427 62.100 -0.105 0.000 1.139 75 T CB -0.265 68.550 68.868 -0.088 0.000 0.867 75 T HN 0.239 nan 8.240 nan 0.000 0.454 76 L N 1.196 122.256 121.223 -0.271 0.000 2.083 76 L HA 0.092 4.432 4.340 -0.000 0.000 0.209 76 L C 2.736 179.519 176.870 -0.146 0.000 1.083 76 L CA 1.378 56.021 54.840 -0.329 0.000 0.752 76 L CB -1.348 40.216 42.059 -0.825 0.000 0.899 76 L HN 0.260 nan 8.230 nan 0.000 0.433 77 A N -1.982 120.781 122.820 -0.094 0.000 2.067 77 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 77 A C 2.274 179.918 177.584 0.100 0.000 1.156 77 A CA 1.606 53.723 52.037 0.133 0.000 0.683 77 A CB -0.644 18.479 19.000 0.206 0.000 0.808 77 A HN 0.421 nan 8.150 nan 0.000 0.455 78 T N 0.949 115.519 114.554 0.026 0.000 2.770 78 T HA -0.089 4.261 4.350 -0.000 0.000 0.263 78 T C 1.919 176.629 174.700 0.016 0.000 1.039 78 T CA 1.460 63.575 62.100 0.025 0.000 1.142 78 T CB -0.519 68.326 68.868 -0.038 0.000 0.868 78 T HN 0.694 nan 8.240 nan 0.000 0.435 79 I N 0.322 120.888 120.570 -0.006 0.000 2.286 79 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 79 I C 2.253 178.428 176.117 0.096 0.000 1.115 79 I CA 1.734 63.051 61.300 0.029 0.000 1.392 79 I CB -0.480 37.575 38.000 0.091 0.000 1.065 79 I HN 0.109 nan 8.210 nan 0.000 0.418 80 D N 0.555 121.022 120.400 0.111 0.000 2.117 80 D HA -0.263 4.377 4.640 -0.000 0.000 0.197 80 D C 2.087 178.471 176.300 0.141 0.000 0.987 80 D CA 1.482 55.566 54.000 0.140 0.000 0.829 80 D CB -0.123 40.785 40.800 0.181 0.000 0.961 80 D HN 0.554 nan 8.370 nan 0.000 0.460 81 Y N 0.986 121.312 120.300 0.043 0.000 2.200 81 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 81 Y C 2.431 178.359 175.900 0.048 0.000 1.137 81 Y CA 1.329 59.455 58.100 0.044 0.000 1.163 81 Y CB -0.319 38.156 38.460 0.026 0.000 0.988 81 Y HN -0.116 nan 8.280 nan 0.000 0.518 82 M N 0.258 119.774 119.600 -0.141 0.000 2.065 82 M HA -0.268 4.212 4.480 -0.000 0.000 0.259 82 M C 2.193 178.465 176.300 -0.047 0.000 1.069 82 M CA 2.107 57.200 55.300 -0.345 0.000 1.110 82 M CB -0.299 31.854 32.600 -0.745 0.000 1.328 82 M HN 0.123 nan 8.290 nan 0.000 0.405 83 K N -0.093 120.368 120.400 0.101 0.000 2.009 83 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 83 K C 1.941 178.562 176.600 0.034 0.000 1.049 83 K CA 1.709 58.066 56.287 0.117 0.000 0.929 83 K CB -0.375 32.181 32.500 0.093 0.000 0.714 83 K HN 0.384 nan 8.250 nan 0.000 0.440 84 E N 0.270 120.460 120.200 -0.016 0.000 2.160 84 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 84 E C 1.726 178.267 176.600 -0.098 0.000 0.991 84 E CA 1.023 57.398 56.400 -0.041 0.000 0.810 84 E CB 0.030 29.719 29.700 -0.019 0.000 0.742 84 E HN 0.360 nan 8.360 nan 0.000 0.466 85 A N 1.080 123.776 122.820 -0.206 0.000 2.021 85 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 85 A C 0.973 178.559 177.584 0.004 0.000 1.163 85 A CA 0.722 52.651 52.037 -0.179 0.000 0.676 85 A CB -0.198 18.598 19.000 -0.342 0.000 0.818 85 A HN 0.444 nan 8.150 nan 0.000 0.453 86 N N -0.452 118.312 118.700 0.108 0.000 2.650 86 N HA -0.187 4.553 4.740 -0.000 0.000 0.272 86 N C 0.057 175.629 175.510 0.103 0.000 1.058 86 N CA 0.884 54.017 53.050 0.138 0.000 0.765 86 N CB -1.022 37.499 38.487 0.057 0.000 0.902 86 N HN 0.611 nan 8.380 nan 0.000 0.551 87 R N 0.570 121.147 120.500 0.129 0.000 2.552 87 R HA 0.419 4.759 4.340 -0.000 0.000 0.314 87 R C 1.008 177.295 176.300 -0.023 0.000 1.041 87 R CA 0.160 56.205 56.100 -0.092 0.000 1.076 87 R CB 0.364 30.408 30.300 -0.427 0.000 1.290 87 R HN 0.543 nan 8.270 nan 0.000 0.563 88 G N 0.789 109.684 108.800 0.158 0.000 2.423 88 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.684 88 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.684 88 G C -0.263 174.847 174.900 0.350 0.000 1.309 88 G CA -0.801 44.401 45.100 0.169 0.000 0.950 88 G HN 0.098 nan 8.290 nan 0.000 0.587 89 K N -0.154 120.395 120.400 0.248 0.000 2.242 89 K HA 0.090 4.410 4.320 -0.000 0.000 0.200 89 K C 0.858 177.705 176.600 0.412 0.000 1.050 89 K CA 0.473 56.941 56.287 0.301 0.000 0.981 89 K CB 0.103 32.658 32.500 0.092 0.000 0.795 89 K HN 0.435 nan 8.250 nan 0.000 0.477 90 K N 1.988 122.545 120.400 0.262 0.000 2.453 90 K HA 0.100 4.420 4.320 -0.000 0.000 0.280 90 K C -0.576 176.152 176.600 0.213 0.000 1.045 90 K CA 0.038 56.440 56.287 0.192 0.000 1.059 90 K CB 1.104 33.661 32.500 0.096 0.000 0.901 90 K HN -0.150 nan 8.250 nan 0.000 0.475 91 V N 4.991 124.985 119.914 0.133 0.000 2.888 91 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 91 V C -1.887 174.132 176.094 -0.126 0.000 1.114 91 V CA -0.947 61.378 62.300 0.041 0.000 0.940 91 V CB 1.630 33.411 31.823 -0.071 0.000 1.021 91 V HN 0.650 nan 8.190 nan 0.000 0.426 92 F N 5.811 125.571 119.950 -0.318 0.000 2.495 92 F HA 0.867 5.394 4.527 -0.000 0.000 0.327 92 F C -0.814 174.790 175.800 -0.327 0.000 1.103 92 F CA -0.600 57.045 58.000 -0.591 0.000 0.949 92 F CB 2.003 40.710 39.000 -0.488 0.000 1.142 92 F HN 0.369 nan 8.300 nan 0.000 0.457 93 V N 6.758 125.840 119.914 -1.387 0.000 2.841 93 V HA 0.469 4.589 4.120 -0.000 0.000 0.310 93 V C -0.519 175.185 176.094 -0.651 0.000 1.090 93 V CA -0.838 61.056 62.300 -0.675 0.000 0.930 93 V CB 2.208 33.945 31.823 -0.143 0.000 1.014 93 V HN 0.624 nan 8.190 nan 0.000 0.425 94 I N 3.342 123.714 120.570 -0.331 0.000 2.390 94 I HA 0.787 4.957 4.170 -0.000 0.000 0.283 94 I C 0.500 176.593 176.117 -0.041 0.000 1.016 94 I CA 0.098 61.316 61.300 -0.136 0.000 1.151 94 I CB 1.379 39.350 38.000 -0.049 0.000 1.293 94 I HN 0.868 nan 8.210 nan 0.000 0.458 95 G N 5.211 114.005 108.800 -0.011 0.000 2.342 95 G HA2 0.246 4.206 3.960 -0.000 0.000 0.297 95 G HA3 0.246 4.206 3.960 -0.000 0.000 0.297 95 G C -1.416 173.488 174.900 0.006 0.000 1.313 95 G CA -0.683 44.420 45.100 0.005 0.000 0.830 95 G HN 0.324 nan 8.290 nan 0.000 0.506 96 E N -0.211 119.993 120.200 0.006 0.000 2.369 96 E HA 0.467 4.817 4.350 -0.000 0.000 0.255 96 E C 1.593 178.186 176.600 -0.013 0.000 1.172 96 E CA 0.037 56.437 56.400 0.000 0.000 0.932 96 E CB 1.511 31.215 29.700 0.006 0.000 1.040 96 E HN 0.653 nan 8.360 nan 0.000 0.454 97 A N 1.777 124.584 122.820 -0.021 0.000 1.892 97 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 97 A C 1.992 179.562 177.584 -0.023 0.000 1.188 97 A CA 2.160 54.178 52.037 -0.032 0.000 0.631 97 A CB -1.202 17.777 19.000 -0.035 0.000 0.822 97 A HN 0.693 nan 8.150 nan 0.000 0.447 98 G N -1.530 107.260 108.800 -0.016 0.000 2.653 98 G HA2 0.096 4.056 3.960 -0.000 0.000 0.212 98 G HA3 0.096 4.056 3.960 -0.000 0.000 0.212 98 G C 1.107 175.998 174.900 -0.016 0.000 1.138 98 G CA 1.137 46.229 45.100 -0.014 0.000 0.782 98 G HN 0.512 nan 8.290 nan 0.000 0.535 99 L N -0.870 120.344 121.223 -0.015 0.000 2.600 99 L HA 0.458 4.798 4.340 -0.000 0.000 0.213 99 L C 2.344 179.209 176.870 -0.009 0.000 1.045 99 L CA 0.634 55.464 54.840 -0.017 0.000 0.863 99 L CB -0.141 41.908 42.059 -0.017 0.000 1.189 99 L HN 0.127 nan 8.230 nan 0.000 0.484 100 I N -0.014 120.556 120.570 -0.001 0.000 2.277 100 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 100 I C 1.767 177.899 176.117 0.025 0.000 1.094 100 I CA 0.993 62.309 61.300 0.026 0.000 1.393 100 I CB -0.520 37.481 38.000 0.001 0.000 1.078 100 I HN 0.210 nan 8.210 nan 0.000 0.417 101 D N 1.460 121.858 120.400 -0.004 0.000 2.104 101 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 101 D C 2.369 178.683 176.300 0.023 0.000 0.994 101 D CA 1.325 55.325 54.000 0.001 0.000 0.830 101 D CB -0.424 40.368 40.800 -0.013 0.000 0.959 101 D HN 0.253 nan 8.370 nan 0.000 0.452 102 L N 0.427 121.660 121.223 0.016 0.000 1.989 102 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 102 L C 2.601 179.506 176.870 0.058 0.000 1.071 102 L CA 0.876 55.730 54.840 0.023 0.000 0.749 102 L CB -0.352 41.707 42.059 -0.001 0.000 0.890 102 L HN 0.054 nan 8.230 nan 0.000 0.431 103 I N -0.254 120.349 120.570 0.055 0.000 2.099 103 I HA -0.364 3.806 4.170 -0.000 0.000 0.239 103 I C 2.476 178.732 176.117 0.232 0.000 1.066 103 I CA 1.593 62.951 61.300 0.096 0.000 1.324 103 I CB -0.368 37.619 38.000 -0.021 0.000 1.037 103 I HN 0.244 nan 8.210 nan 0.000 0.401 104 L N 0.240 121.574 121.223 0.184 0.000 2.127 104 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 104 L C 2.296 179.254 176.870 0.146 0.000 1.089 104 L CA 1.398 56.363 54.840 0.208 0.000 0.757 104 L CB -0.624 41.536 42.059 0.168 0.000 0.899 104 L HN 0.309 nan 8.230 nan 0.000 0.434 105 E N -0.037 120.225 120.200 0.102 0.000 2.418 105 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 105 E C 1.989 178.625 176.600 0.060 0.000 1.026 105 E CA 0.672 57.110 56.400 0.063 0.000 0.862 105 E CB 0.017 29.743 29.700 0.043 0.000 0.799 105 E HN 0.477 nan 8.360 nan 0.000 0.518 106 A N 0.052 122.937 122.820 0.109 0.000 2.208 106 A HA 0.260 4.580 4.320 -0.000 0.000 0.209 106 A C 1.642 179.182 177.584 -0.074 0.000 1.161 106 A CA 0.851 52.937 52.037 0.080 0.000 0.782 106 A CB 0.101 19.227 19.000 0.211 0.000 0.816 106 A HN 0.323 nan 8.150 nan 0.000 0.477 107 G N -2.382 106.364 108.800 -0.089 0.000 2.227 107 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.168 107 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.168 107 G C -0.043 174.653 174.900 -0.340 0.000 1.006 107 G CA -0.243 44.708 45.100 -0.249 0.000 0.684 107 G HN 0.249 nan 8.290 nan 0.000 0.489 108 F N 1.005 120.971 119.950 0.026 0.000 2.380 108 F HA 0.709 5.236 4.527 -0.000 0.000 0.321 108 F C 0.791 176.640 175.800 0.082 0.000 1.103 108 F CA -0.526 57.500 58.000 0.044 0.000 1.067 108 F CB 0.975 39.986 39.000 0.018 0.000 1.265 108 F HN -0.048 nan 8.300 nan 0.000 0.517 109 E N 0.815 121.197 120.200 0.304 0.000 2.199 109 E HA 0.067 4.417 4.350 -0.000 0.000 0.265 109 E C -1.291 175.474 176.600 0.276 0.000 0.882 109 E CA -0.760 55.788 56.400 0.246 0.000 0.759 109 E CB 1.233 31.034 29.700 0.168 0.000 1.148 109 E HN 0.516 nan 8.360 nan 0.000 0.412 110 W N 4.630 126.002 121.300 0.120 0.000 2.443 110 W HA 0.004 4.664 4.660 -0.000 0.000 0.335 110 W C -0.746 175.855 176.519 0.137 0.000 1.382 110 W CA 0.972 58.394 57.345 0.128 0.000 1.305 110 W CB 0.529 30.051 29.460 0.104 0.000 1.283 110 W HN 0.500 nan 8.180 nan 0.000 0.567 111 D N 4.927 125.122 120.400 -0.341 0.000 2.602 111 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 111 D C 0.144 176.226 176.300 -0.364 0.000 1.325 111 D CA -0.280 53.585 54.000 -0.226 0.000 0.952 111 D CB 1.143 41.902 40.800 -0.069 0.000 1.317 111 D HN 0.525 nan 8.370 nan 0.000 0.577 112 E N 1.161 121.142 120.200 -0.365 0.000 2.474 112 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 112 E C 0.714 177.065 176.600 -0.416 0.000 1.041 112 E CA 0.427 56.509 56.400 -0.530 0.000 0.874 112 E CB 0.790 30.271 29.700 -0.365 0.000 0.914 112 E HN 0.413 nan 8.360 nan 0.000 0.498 113 T N 1.124 115.532 114.554 -0.243 0.000 3.053 113 T HA -0.019 4.331 4.350 -0.000 0.000 0.236 113 T C 0.907 175.515 174.700 -0.154 0.000 0.996 113 T CA 0.357 62.347 62.100 -0.184 0.000 1.185 113 T CB 0.142 68.942 68.868 -0.114 0.000 0.892 113 T HN 0.136 nan 8.240 nan 0.000 0.432 114 N N 1.411 120.042 118.700 -0.115 0.000 2.646 114 N HA 0.215 4.955 4.740 -0.000 0.000 0.303 114 N C -3.313 172.158 175.510 -0.064 0.000 1.921 114 N CA -1.335 51.663 53.050 -0.087 0.000 0.872 114 N CB 0.622 39.071 38.487 -0.064 0.000 1.327 114 N HN 0.238 nan 8.380 nan 0.000 0.492 115 P HA 0.168 nan 4.420 nan 0.000 0.271 115 P C -0.106 177.186 177.300 -0.014 0.000 1.233 115 P CA 0.051 63.141 63.100 -0.017 0.000 0.789 115 P CB 1.676 33.371 31.700 -0.007 0.000 0.951 116 D N -0.802 119.611 120.400 0.021 0.000 2.271 116 D HA 0.006 4.646 4.640 -0.000 0.000 0.206 116 D C 0.115 176.278 176.300 -0.228 0.000 0.967 116 D CA 1.556 55.487 54.000 -0.114 0.000 0.867 116 D CB 0.018 40.747 40.800 -0.117 0.000 0.960 116 D HN 0.418 nan 8.370 nan 0.000 0.509 117 Y N -0.412 119.879 120.300 -0.014 0.000 2.499 117 Y HA 0.451 5.001 4.550 -0.000 0.000 0.347 117 Y C -0.227 175.657 175.900 -0.027 0.000 0.987 117 Y CA -1.025 57.060 58.100 -0.024 0.000 1.044 117 Y CB 2.362 40.770 38.460 -0.087 0.000 1.245 117 Y HN -0.430 nan 8.280 nan 0.000 0.461 118 V N 3.732 123.754 119.914 0.179 0.000 2.380 118 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 118 V C -0.860 175.309 176.094 0.125 0.000 1.015 118 V CA -0.799 61.569 62.300 0.114 0.000 0.834 118 V CB 1.428 33.305 31.823 0.091 0.000 1.009 118 V HN 0.565 nan 8.190 nan 0.000 0.428 119 V N 6.230 126.146 119.914 0.005 0.000 2.407 119 V HA 0.473 4.593 4.120 -0.000 0.000 0.278 119 V C -0.086 176.004 176.094 -0.007 0.000 1.037 119 V CA -0.431 61.868 62.300 -0.002 0.000 0.900 119 V CB 1.861 33.632 31.823 -0.087 0.000 0.983 119 V HN 0.573 nan 8.190 nan 0.000 0.459 120 V N 4.672 124.633 119.914 0.078 0.000 2.448 120 V HA 0.892 5.012 4.120 -0.000 0.000 0.295 120 V C 0.588 176.723 176.094 0.069 0.000 1.025 120 V CA 0.066 62.418 62.300 0.087 0.000 0.859 120 V CB 1.277 33.233 31.823 0.220 0.000 0.988 120 V HN 0.982 nan 8.190 nan 0.000 0.431 121 G N 2.931 111.759 108.800 0.047 0.000 3.222 121 G HA2 0.629 4.589 3.960 -0.000 0.000 0.263 121 G HA3 0.629 4.589 3.960 -0.000 0.000 0.263 121 G C -1.394 173.542 174.900 0.061 0.000 1.312 121 G CA -0.914 44.216 45.100 0.050 0.000 0.934 121 G HN 0.571 nan 8.290 nan 0.000 0.577 122 L N 0.670 121.925 121.223 0.053 0.000 2.331 122 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 122 L C -1.055 175.845 176.870 0.050 0.000 1.106 122 L CA -0.411 54.464 54.840 0.059 0.000 0.824 122 L CB 1.233 43.323 42.059 0.052 0.000 1.142 122 L HN 0.455 nan 8.230 nan 0.000 0.443 123 D N 1.876 122.313 120.400 0.062 0.000 2.479 123 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 123 D C 0.611 176.949 176.300 0.064 0.000 1.336 123 D CA 0.132 54.165 54.000 0.056 0.000 0.967 123 D CB 1.350 42.186 40.800 0.060 0.000 1.275 123 D HN 0.667 nan 8.370 nan 0.000 0.577 124 T N 0.418 115.004 114.554 0.052 0.000 3.163 124 T HA 0.005 4.354 4.350 -0.000 0.000 0.260 124 T C 0.569 175.301 174.700 0.053 0.000 1.156 124 T CA 0.511 62.642 62.100 0.051 0.000 1.072 124 T CB 0.083 68.975 68.868 0.040 0.000 0.937 124 T HN 0.278 nan 8.240 nan 0.000 0.528 125 E N 0.610 120.845 120.200 0.057 0.000 2.685 125 E HA 0.317 4.667 4.350 -0.000 0.000 0.208 125 E C -0.034 176.615 176.600 0.081 0.000 0.996 125 E CA -0.497 55.939 56.400 0.060 0.000 1.054 125 E CB 0.269 29.998 29.700 0.048 0.000 1.075 125 E HN 0.386 nan 8.360 nan 0.000 0.460 126 L N 2.339 123.619 121.223 0.095 0.000 2.506 126 L HA 0.024 4.364 4.340 -0.000 0.000 0.281 126 L C 0.234 177.187 176.870 0.139 0.000 1.228 126 L CA 0.469 55.383 54.840 0.124 0.000 0.850 126 L CB 0.550 42.700 42.059 0.152 0.000 1.110 126 L HN 0.072 nan 8.230 nan 0.000 0.496 127 S N 2.741 118.533 115.700 0.154 0.000 2.569 127 S HA 0.288 4.758 4.470 -0.000 0.000 0.280 127 S C 0.528 175.252 174.600 0.207 0.000 1.111 127 S CA -0.613 57.691 58.200 0.172 0.000 0.887 127 S CB 0.609 63.892 63.200 0.139 0.000 1.095 127 S HN 0.621 nan 8.310 nan 0.000 0.476 128 Y N 1.640 122.016 120.300 0.126 0.000 2.151 128 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 128 Y C 2.345 178.283 175.900 0.064 0.000 1.166 128 Y CA 2.679 60.856 58.100 0.129 0.000 1.163 128 Y CB -0.430 38.096 38.460 0.109 0.000 0.974 128 Y HN 0.971 nan 8.280 nan 0.000 0.511 129 E N 0.475 120.702 120.200 0.045 0.000 2.070 129 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 129 E C 2.084 178.630 176.600 -0.090 0.000 1.004 129 E CA 2.135 58.507 56.400 -0.047 0.000 0.805 129 E CB -0.224 29.506 29.700 0.049 0.000 0.744 129 E HN 0.502 nan 8.360 nan 0.000 0.451 130 K N -0.345 120.060 120.400 0.008 0.000 2.032 130 K HA -0.143 4.176 4.320 -0.000 0.000 0.209 130 K C 2.209 178.794 176.600 -0.024 0.000 1.048 130 K CA 1.733 58.070 56.287 0.082 0.000 0.927 130 K CB -0.433 32.162 32.500 0.158 0.000 0.712 130 K HN 0.295 nan 8.250 nan 0.000 0.441 131 V N -1.316 118.493 119.914 -0.175 0.000 2.970 131 V HA -0.101 4.019 4.120 -0.000 0.000 0.260 131 V C 1.807 177.651 176.094 -0.417 0.000 1.100 131 V CA 1.163 63.249 62.300 -0.357 0.000 1.122 131 V CB -0.174 31.230 31.823 -0.698 0.000 0.721 131 V HN 0.015 nan 8.190 nan 0.000 0.483 132 V N 0.268 119.923 119.914 -0.433 0.000 2.379 132 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 132 V C 2.580 178.492 176.094 -0.303 0.000 1.044 132 V CA 2.196 64.252 62.300 -0.406 0.000 1.036 132 V CB -0.402 31.172 31.823 -0.415 0.000 0.664 132 V HN 0.501 nan 8.190 nan 0.000 0.453 133 L N 0.175 121.221 121.223 -0.295 0.000 1.994 133 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 133 L C 2.782 179.416 176.870 -0.394 0.000 1.071 133 L CA 1.770 56.367 54.840 -0.404 0.000 0.745 133 L CB -0.903 40.783 42.059 -0.621 0.000 0.892 133 L HN 0.358 nan 8.230 nan 0.000 0.431 134 A N -0.401 122.276 122.820 -0.239 0.000 1.940 134 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 134 A C 2.348 179.785 177.584 -0.245 0.000 1.176 134 A CA 2.383 54.340 52.037 -0.132 0.000 0.631 134 A CB -0.930 18.046 19.000 -0.040 0.000 0.814 134 A HN 0.423 nan 8.150 nan 0.000 0.446 135 T N 0.430 114.813 114.554 -0.284 0.000 2.746 135 T HA -0.067 4.282 4.350 -0.000 0.000 0.267 135 T C 1.807 176.379 174.700 -0.215 0.000 1.039 135 T CA 1.413 63.349 62.100 -0.273 0.000 1.142 135 T CB -0.353 68.355 68.868 -0.266 0.000 0.866 135 T HN 0.374 nan 8.240 nan 0.000 0.444 136 L N 0.712 121.809 121.223 -0.211 0.000 2.027 136 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 136 L C 3.092 179.861 176.870 -0.169 0.000 1.074 136 L CA 1.228 55.962 54.840 -0.176 0.000 0.745 136 L CB -0.721 41.228 42.059 -0.183 0.000 0.898 136 L HN 0.244 nan 8.230 nan 0.000 0.433 137 A N 0.375 123.076 122.820 -0.199 0.000 1.908 137 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 137 A C 2.208 179.715 177.584 -0.129 0.000 1.181 137 A CA 1.636 53.573 52.037 -0.167 0.000 0.627 137 A CB -0.685 18.208 19.000 -0.177 0.000 0.818 137 A HN 0.360 nan 8.150 nan 0.000 0.445 138 I N -0.620 119.859 120.570 -0.151 0.000 2.252 138 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 138 I C 2.718 178.772 176.117 -0.105 0.000 1.102 138 I CA 1.508 62.727 61.300 -0.135 0.000 1.385 138 I CB -0.534 37.332 38.000 -0.225 0.000 1.064 138 I HN 0.448 nan 8.210 nan 0.000 0.414 139 Q N 0.809 120.540 119.800 -0.115 0.000 2.234 139 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 139 Q C 1.790 177.747 176.000 -0.072 0.000 0.980 139 Q CA 1.342 57.092 55.803 -0.087 0.000 0.869 139 Q CB -0.114 28.570 28.738 -0.090 0.000 0.912 139 Q HN 0.482 nan 8.270 nan 0.000 0.436 140 K N -1.259 119.093 120.400 -0.080 0.000 2.487 140 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 140 K C 0.957 177.521 176.600 -0.061 0.000 1.027 140 K CA 0.544 56.790 56.287 -0.068 0.000 1.054 140 K CB 0.699 33.154 32.500 -0.076 0.000 0.824 140 K HN 0.354 nan 8.250 nan 0.000 0.510 141 G N 0.650 109.414 108.800 -0.060 0.000 2.480 141 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.193 141 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.193 141 G C 0.235 175.099 174.900 -0.060 0.000 1.004 141 G CA -0.296 44.771 45.100 -0.054 0.000 0.696 141 G HN 0.383 nan 8.290 nan 0.000 0.478 142 A N 0.791 123.572 122.820 -0.066 0.000 2.587 142 A HA 0.438 4.758 4.320 -0.000 0.000 0.233 142 A C 0.679 178.248 177.584 -0.025 0.000 1.049 142 A CA 0.773 52.772 52.037 -0.063 0.000 0.754 142 A CB 0.194 19.169 19.000 -0.041 0.000 0.977 142 A HN 1.420 nan 8.150 nan 0.000 0.509 143 L N 2.955 124.154 121.223 -0.041 0.000 2.360 143 L HA 0.350 4.690 4.340 -0.000 0.000 0.276 143 L C -0.447 176.534 176.870 0.185 0.000 1.121 143 L CA -0.548 54.319 54.840 0.045 0.000 0.845 143 L CB 0.262 42.315 42.059 -0.009 0.000 1.143 143 L HN 0.716 nan 8.230 nan 0.000 0.452 144 F N 7.395 127.338 119.950 -0.012 0.000 2.413 144 F HA 0.433 4.960 4.527 -0.000 0.000 0.359 144 F C -0.366 175.402 175.800 -0.054 0.000 1.122 144 F CA -1.131 56.847 58.000 -0.036 0.000 1.160 144 F CB 0.199 39.157 39.000 -0.069 0.000 1.146 144 F HN 0.221 nan 8.300 nan 0.000 0.514 145 I N 5.117 125.764 120.570 0.128 0.000 2.404 145 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 145 I C 0.465 176.428 176.117 -0.257 0.000 0.992 145 I CA -0.787 60.425 61.300 -0.147 0.000 1.149 145 I CB 1.746 39.757 38.000 0.019 0.000 1.315 145 I HN 0.709 nan 8.210 nan 0.000 0.446 146 G N 2.335 110.854 108.800 -0.469 0.000 2.372 146 G HA2 0.382 4.342 3.960 -0.000 0.000 0.323 146 G HA3 0.382 4.342 3.960 -0.000 0.000 0.323 146 G C 0.794 175.666 174.900 -0.046 0.000 1.152 146 G CA -0.242 44.657 45.100 -0.335 0.000 0.906 146 G HN 0.710 nan 8.290 nan 0.000 0.460 147 T N -0.348 114.231 114.554 0.041 0.000 2.777 147 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 147 T C 0.763 175.514 174.700 0.086 0.000 1.040 147 T CA 1.015 63.142 62.100 0.044 0.000 1.141 147 T CB -0.389 68.495 68.868 0.026 0.000 0.868 147 T HN 0.816 nan 8.240 nan 0.000 0.444 148 N N -0.144 118.641 118.700 0.141 0.000 2.710 148 N HA 0.342 5.082 4.740 -0.000 0.000 0.257 148 N C -2.985 172.489 175.510 -0.059 0.000 1.140 148 N CA -1.643 51.426 53.050 0.032 0.000 0.953 148 N CB 1.191 39.666 38.487 -0.019 0.000 1.664 148 N HN -0.192 nan 8.380 nan 0.000 0.497 149 P HA -0.045 nan 4.420 nan 0.000 0.242 149 P C -0.851 176.290 177.300 -0.264 0.000 1.197 149 P CA 0.474 63.198 63.100 -0.627 0.000 0.765 149 P CB 0.041 31.141 31.700 -1.000 0.000 0.936 150 D N 1.638 121.937 120.400 -0.169 0.000 2.502 150 D HA -0.054 4.586 4.640 -0.000 0.000 0.249 150 D C 1.178 177.440 176.300 -0.063 0.000 1.188 150 D CA 0.562 54.489 54.000 -0.121 0.000 0.890 150 D CB 1.127 41.872 40.800 -0.093 0.000 1.140 150 D HN 0.249 nan 8.370 nan 0.000 0.505 151 K N 1.780 122.143 120.400 -0.062 0.000 2.155 151 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 151 K C 0.771 177.372 176.600 0.001 0.000 1.052 151 K CA 0.603 56.879 56.287 -0.018 0.000 0.948 151 K CB 0.275 32.762 32.500 -0.021 0.000 0.728 151 K HN 0.407 nan 8.250 nan 0.000 0.448 152 N N -0.035 118.659 118.700 -0.009 0.000 2.701 152 N HA 0.446 5.186 4.740 -0.000 0.000 0.290 152 N C -1.294 174.239 175.510 0.038 0.000 1.338 152 N CA -0.606 52.458 53.050 0.023 0.000 0.799 152 N CB 2.476 40.984 38.487 0.036 0.000 1.491 152 N HN -0.080 nan 8.380 nan 0.000 0.540 153 I N 0.687 121.301 120.570 0.072 0.000 2.649 153 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 153 I C -2.883 173.303 176.117 0.115 0.000 1.222 153 I CA -2.005 59.355 61.300 0.100 0.000 1.046 153 I CB 2.883 40.927 38.000 0.073 0.000 1.272 153 I HN 0.182 nan 8.210 nan 0.000 0.425 154 P HA 0.223 nan 4.420 nan 0.000 0.271 154 P C -0.891 176.450 177.300 0.068 0.000 1.233 154 P CA 0.235 63.397 63.100 0.102 0.000 0.764 154 P CB 0.735 32.482 31.700 0.077 0.000 0.825 155 T N -0.930 113.654 114.554 0.049 0.000 2.696 155 T HA 0.292 4.642 4.350 -0.000 0.000 0.291 155 T C 0.857 175.575 174.700 0.029 0.000 1.095 155 T CA -0.641 61.484 62.100 0.042 0.000 1.026 155 T CB 1.015 69.908 68.868 0.042 0.000 1.390 155 T HN 0.093 nan 8.240 nan 0.000 0.513 156 E N 0.200 120.417 120.200 0.027 0.000 2.265 156 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 156 E C 1.888 178.498 176.600 0.016 0.000 0.996 156 E CA 0.850 57.262 56.400 0.019 0.000 0.832 156 E CB -0.062 29.648 29.700 0.018 0.000 0.756 156 E HN 0.533 nan 8.360 nan 0.000 0.491 157 R N -0.262 120.250 120.500 0.019 0.000 2.300 157 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 157 R C 1.050 177.362 176.300 0.019 0.000 0.920 157 R CA 0.520 56.630 56.100 0.018 0.000 1.046 157 R CB 0.620 30.932 30.300 0.019 0.000 0.984 157 R HN 0.117 nan 8.270 nan 0.000 0.493 158 G N 0.758 109.571 108.800 0.022 0.000 2.396 158 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.254 158 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.254 158 G C -1.018 173.905 174.900 0.038 0.000 1.248 158 G CA -1.064 44.051 45.100 0.025 0.000 1.033 158 G HN 0.025 nan 8.290 nan 0.000 0.502 159 L N 1.520 122.770 121.223 0.046 0.000 2.485 159 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 159 L C 0.868 177.766 176.870 0.047 0.000 1.124 159 L CA -0.039 54.838 54.840 0.061 0.000 0.888 159 L CB -0.365 41.734 42.059 0.066 0.000 1.217 159 L HN 0.325 nan 8.230 nan 0.000 0.464 160 L N 4.916 126.169 121.223 0.050 0.000 2.440 160 L HA 0.531 4.871 4.340 -0.000 0.000 0.262 160 L C -2.168 174.728 176.870 0.042 0.000 1.072 160 L CA -2.167 52.697 54.840 0.041 0.000 0.798 160 L CB 0.936 43.020 42.059 0.041 0.000 1.307 160 L HN 0.286 nan 8.230 nan 0.000 0.475 161 P HA 0.104 nan 4.420 nan 0.000 0.271 161 P C -0.414 176.916 177.300 0.050 0.000 1.226 161 P CA 0.057 63.181 63.100 0.041 0.000 0.765 161 P CB 0.794 32.518 31.700 0.039 0.000 0.835 162 G N 1.975 110.803 108.800 0.047 0.000 2.531 162 G HA2 0.428 4.388 3.960 -0.000 0.000 0.313 162 G HA3 0.428 4.388 3.960 -0.000 0.000 0.313 162 G C 1.080 176.017 174.900 0.063 0.000 1.238 162 G CA -0.147 44.982 45.100 0.048 0.000 0.994 162 G HN 0.422 nan 8.290 nan 0.000 0.493 163 A N -0.272 122.584 122.820 0.060 0.000 1.896 163 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 163 A C 2.663 180.320 177.584 0.120 0.000 1.206 163 A CA 2.979 55.067 52.037 0.085 0.000 0.647 163 A CB -1.401 17.641 19.000 0.069 0.000 0.828 163 A HN 1.338 nan 8.150 nan 0.000 0.455 164 G N -1.175 107.679 108.800 0.090 0.000 2.476 164 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 164 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 164 G C 1.863 176.850 174.900 0.145 0.000 1.164 164 G CA 1.496 46.665 45.100 0.114 0.000 0.768 164 G HN 0.515 nan 8.290 nan 0.000 0.560 165 S N -0.339 115.424 115.700 0.105 0.000 2.370 165 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 165 S C 2.533 177.237 174.600 0.173 0.000 1.033 165 S CA 1.229 59.497 58.200 0.113 0.000 1.011 165 S CB -0.237 63.006 63.200 0.071 0.000 0.852 165 S HN 0.201 nan 8.310 nan 0.000 0.457 166 V N 1.137 121.161 119.914 0.184 0.000 2.358 166 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 166 V C 2.272 178.529 176.094 0.271 0.000 1.047 166 V CA 1.242 63.690 62.300 0.246 0.000 1.035 166 V CB -0.681 31.257 31.823 0.191 0.000 0.658 166 V HN 0.317 nan 8.190 nan 0.000 0.452 167 V N 0.133 120.198 119.914 0.251 0.000 2.255 167 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 167 V C 2.611 178.908 176.094 0.339 0.000 1.051 167 V CA 2.749 65.231 62.300 0.303 0.000 1.018 167 V CB -1.038 30.927 31.823 0.236 0.000 0.641 167 V HN 0.620 nan 8.190 nan 0.000 0.445 168 T N 0.368 115.094 114.554 0.286 0.000 2.778 168 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 168 T C 1.691 176.568 174.700 0.295 0.000 1.050 168 T CA 1.731 63.986 62.100 0.258 0.000 1.137 168 T CB -0.404 68.584 68.868 0.200 0.000 0.860 168 T HN 0.416 nan 8.240 nan 0.000 0.468 169 F N 2.134 122.149 119.950 0.107 0.000 2.102 169 F HA -0.082 4.444 4.527 -0.000 0.000 0.298 169 F C 2.223 178.047 175.800 0.040 0.000 1.105 169 F CA 0.417 58.461 58.000 0.072 0.000 1.239 169 F CB -1.041 38.000 39.000 0.069 0.000 0.991 169 F HN -0.014 nan 8.300 nan 0.000 0.474 170 V N 0.838 120.749 119.914 -0.005 0.000 2.307 170 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 170 V C 2.437 178.434 176.094 -0.161 0.000 1.045 170 V CA 2.064 64.201 62.300 -0.271 0.000 1.024 170 V CB -0.912 30.682 31.823 -0.383 0.000 0.651 170 V HN 0.422 nan 8.190 nan 0.000 0.449 171 E N 0.337 120.608 120.200 0.118 0.000 2.097 171 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 171 E C 2.104 178.770 176.600 0.111 0.000 1.000 171 E CA 2.214 58.755 56.400 0.236 0.000 0.804 171 E CB -0.236 29.658 29.700 0.324 0.000 0.740 171 E HN 0.636 nan 8.360 nan 0.000 0.454 172 T N 0.368 115.000 114.554 0.130 0.000 2.777 172 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 172 T C 1.856 176.598 174.700 0.071 0.000 1.040 172 T CA 1.289 63.460 62.100 0.119 0.000 1.141 172 T CB -0.276 68.700 68.868 0.180 0.000 0.868 172 T HN 0.370 nan 8.240 nan 0.000 0.444 173 A N 1.447 124.282 122.820 0.025 0.000 2.119 173 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 173 A C 2.339 179.874 177.584 -0.082 0.000 1.153 173 A CA 1.651 53.664 52.037 -0.040 0.000 0.692 173 A CB -0.622 18.282 19.000 -0.159 0.000 0.799 173 A HN 0.608 nan 8.150 nan 0.000 0.458 174 T N -5.458 109.040 114.554 -0.094 0.000 3.040 174 T HA 0.283 4.632 4.350 -0.000 0.000 0.266 174 T C 0.338 175.020 174.700 -0.031 0.000 1.005 174 T CA 0.416 62.457 62.100 -0.098 0.000 0.906 174 T CB -0.031 68.723 68.868 -0.190 0.000 1.082 174 T HN 0.274 nan 8.240 nan 0.000 0.531 175 Q N 1.371 121.175 119.800 0.008 0.000 2.435 175 Q HA -0.121 4.219 4.340 -0.000 0.000 0.312 175 Q C -0.673 175.355 176.000 0.047 0.000 1.333 175 Q CA 1.067 56.890 55.803 0.034 0.000 0.883 175 Q CB -2.452 26.299 28.738 0.022 0.000 1.170 175 Q HN 0.619 nan 8.270 nan 0.000 0.443 176 T N -0.379 114.226 114.554 0.086 0.000 2.879 176 T HA 0.425 4.774 4.350 -0.000 0.000 0.290 176 T C -0.122 174.707 174.700 0.215 0.000 0.993 176 T CA -0.945 61.235 62.100 0.133 0.000 0.975 176 T CB 1.536 70.490 68.868 0.144 0.000 0.981 176 T HN 0.101 nan 8.240 nan 0.000 0.439 177 K N 3.990 124.450 120.400 0.100 0.000 2.298 177 K HA 0.355 4.674 4.320 -0.000 0.000 0.280 177 K C -2.110 174.394 176.600 -0.160 0.000 1.032 177 K CA -1.508 54.777 56.287 -0.003 0.000 0.958 177 K CB 0.594 33.082 32.500 -0.020 0.000 0.978 177 K HN 0.319 nan 8.250 nan 0.000 0.472 178 P HA 0.146 nan 4.420 nan 0.000 0.283 178 P C -0.901 175.968 177.300 -0.719 0.000 1.271 178 P CA -0.606 61.831 63.100 -1.105 0.000 0.841 178 P CB 1.146 31.588 31.700 -2.096 0.000 1.122 179 V N 2.561 122.125 119.914 -0.584 0.000 2.368 179 V HA 0.108 4.228 4.120 -0.000 0.000 0.266 179 V C -0.045 175.777 176.094 -0.454 0.000 1.045 179 V CA -0.126 61.933 62.300 -0.402 0.000 0.899 179 V CB -0.866 30.753 31.823 -0.340 0.000 1.006 179 V HN 0.386 nan 8.190 nan 0.000 0.470 180 Y N 4.720 124.856 120.300 -0.273 0.000 2.299 180 Y HA 0.352 4.902 4.550 0.000 0.000 0.326 180 Y C 1.064 176.830 175.900 -0.224 0.000 1.164 180 Y CA -0.568 57.395 58.100 -0.229 0.000 1.234 180 Y CB 1.161 39.517 38.460 -0.172 0.000 1.219 180 Y HN 0.400 nan 8.280 nan 0.000 0.497 181 I N 0.836 121.419 120.570 0.021 0.000 3.194 181 I HA 0.122 4.292 4.170 -0.000 0.000 0.271 181 I C 1.511 177.625 176.117 -0.005 0.000 1.150 181 I CA 0.594 61.867 61.300 -0.044 0.000 1.440 181 I CB -1.093 36.878 38.000 -0.048 0.000 1.276 181 I HN 0.696 nan 8.210 nan 0.000 0.457 182 G N 1.276 110.081 108.800 0.007 0.000 2.712 182 G HA2 0.068 4.028 3.960 -0.000 0.000 0.258 182 G HA3 0.068 4.028 3.960 -0.000 0.000 0.258 182 G C -0.028 174.840 174.900 -0.054 0.000 1.241 182 G CA -0.324 44.766 45.100 -0.017 0.000 0.923 182 G HN 0.204 nan 8.290 nan 0.000 0.548 183 K N 0.931 121.295 120.400 -0.060 0.000 2.469 183 K HA 0.115 4.435 4.320 -0.000 0.000 0.274 183 K C -1.535 174.981 176.600 -0.140 0.000 0.983 183 K CA -0.567 55.668 56.287 -0.086 0.000 0.974 183 K CB 0.973 33.425 32.500 -0.079 0.000 0.913 183 K HN 0.252 nan 8.250 nan 0.000 0.493 184 P HA 0.022 nan 4.420 nan 0.000 0.258 184 P C -0.782 176.461 177.300 -0.094 0.000 1.416 184 P CA 0.092 63.118 63.100 -0.123 0.000 0.927 184 P CB 0.465 32.077 31.700 -0.147 0.000 1.444 185 K N 0.416 120.766 120.400 -0.083 0.000 2.355 185 K HA 0.245 4.565 4.320 -0.000 0.000 0.270 185 K C 1.610 178.186 176.600 -0.040 0.000 1.003 185 K CA 0.063 56.316 56.287 -0.056 0.000 0.957 185 K CB 0.592 33.067 32.500 -0.042 0.000 0.939 185 K HN -0.084 nan 8.250 nan 0.000 0.482 186 A N 3.960 126.761 122.820 -0.032 0.000 1.883 186 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 186 A C 2.085 179.665 177.584 -0.006 0.000 1.186 186 A CA 1.575 53.600 52.037 -0.019 0.000 0.624 186 A CB -0.616 18.376 19.000 -0.012 0.000 0.822 186 A HN 0.772 nan 8.150 nan 0.000 0.444 187 I N -0.590 119.976 120.570 -0.006 0.000 2.093 187 I HA -0.365 3.805 4.170 -0.000 0.000 0.239 187 I C 2.482 178.627 176.117 0.046 0.000 1.026 187 I CA 2.309 63.620 61.300 0.019 0.000 1.295 187 I CB -0.454 37.528 38.000 -0.031 0.000 1.007 187 I HN 0.479 nan 8.210 nan 0.000 0.401 188 I N -0.009 120.588 120.570 0.045 0.000 2.315 188 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 188 I C 2.557 178.692 176.117 0.030 0.000 1.117 188 I CA 1.280 62.638 61.300 0.097 0.000 1.404 188 I CB 0.066 38.125 38.000 0.099 0.000 1.071 188 I HN 0.212 nan 8.210 nan 0.000 0.419 189 M N 0.131 119.729 119.600 -0.003 0.000 2.117 189 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 189 M C 2.056 178.327 176.300 -0.048 0.000 1.065 189 M CA 1.699 56.979 55.300 -0.034 0.000 1.114 189 M CB -1.417 31.163 32.600 -0.033 0.000 1.361 189 M HN 0.262 nan 8.290 nan 0.000 0.408 190 E N -0.358 119.829 120.200 -0.023 0.000 2.058 190 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 190 E C 2.273 178.851 176.600 -0.036 0.000 0.997 190 E CA 0.923 57.314 56.400 -0.016 0.000 0.801 190 E CB 0.015 29.723 29.700 0.013 0.000 0.746 190 E HN 0.318 nan 8.360 nan 0.000 0.450 191 R N 0.164 120.637 120.500 -0.044 0.000 2.081 191 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 191 R C 2.238 178.333 176.300 -0.341 0.000 1.131 191 R CA 1.098 57.136 56.100 -0.103 0.000 0.960 191 R CB -0.669 29.629 30.300 -0.004 0.000 0.856 191 R HN 0.159 nan 8.270 nan 0.000 0.436 192 A N 1.406 123.973 122.820 -0.421 0.000 1.865 192 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 192 A C 2.296 179.759 177.584 -0.203 0.000 1.191 192 A CA 1.388 53.153 52.037 -0.454 0.000 0.623 192 A CB -0.620 18.236 19.000 -0.240 0.000 0.826 192 A HN 0.208 nan 8.150 nan 0.000 0.444 193 I N -0.134 120.366 120.570 -0.117 0.000 2.454 193 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 193 I C 2.840 178.930 176.117 -0.045 0.000 1.156 193 I CA 0.842 62.106 61.300 -0.061 0.000 1.433 193 I CB -0.217 37.758 38.000 -0.041 0.000 1.082 193 I HN 0.378 nan 8.210 nan 0.000 0.432 194 A N 0.119 122.913 122.820 -0.043 0.000 1.898 194 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 194 A C 2.081 179.652 177.584 -0.021 0.000 1.181 194 A CA 1.760 53.788 52.037 -0.014 0.000 0.620 194 A CB -0.752 18.264 19.000 0.026 0.000 0.819 194 A HN 0.379 nan 8.150 nan 0.000 0.442 195 H N -0.884 118.087 119.070 -0.165 0.000 2.343 195 H HA 0.094 4.650 4.556 -0.000 0.000 0.303 195 H C 1.932 177.199 175.328 -0.102 0.000 1.068 195 H CA 1.193 57.165 56.048 -0.127 0.000 1.359 195 H CB -0.276 29.385 29.762 -0.169 0.000 1.402 195 H HN 0.351 nan 8.280 nan 0.000 0.515 196 L N -0.738 120.493 121.223 0.014 0.000 1.978 196 L HA -0.252 4.088 4.340 -0.000 0.000 0.218 196 L C 1.728 178.580 176.870 -0.030 0.000 1.075 196 L CA 2.022 56.851 54.840 -0.019 0.000 0.767 196 L CB -0.402 41.645 42.059 -0.020 0.000 0.890 196 L HN 0.680 nan 8.230 nan 0.000 0.434 197 G N -1.776 107.006 108.800 -0.031 0.000 2.255 197 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.196 197 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.196 197 G C -0.062 174.825 174.900 -0.020 0.000 0.998 197 G CA 0.073 45.152 45.100 -0.034 0.000 0.656 197 G HN 0.480 nan 8.290 nan 0.000 0.490 198 V N 1.546 121.453 119.914 -0.011 0.000 2.815 198 V HA 0.799 4.919 4.120 -0.000 0.000 0.314 198 V C 0.116 176.209 176.094 -0.003 0.000 1.064 198 V CA -0.088 62.211 62.300 -0.002 0.000 0.952 198 V CB 1.849 33.679 31.823 0.011 0.000 1.020 198 V HN 0.558 nan 8.190 nan 0.000 0.439 199 E N 4.619 124.819 120.200 0.001 0.000 2.343 199 E HA 0.242 4.591 4.350 -0.000 0.000 0.269 199 E C 0.469 177.075 176.600 0.010 0.000 1.047 199 E CA -0.445 55.957 56.400 0.002 0.000 0.874 199 E CB 1.314 31.015 29.700 0.002 0.000 1.033 199 E HN 0.753 nan 8.360 nan 0.000 0.409 200 K N 2.519 122.923 120.400 0.007 0.000 2.137 200 K HA -0.334 3.986 4.320 -0.000 0.000 0.216 200 K C 1.825 178.449 176.600 0.039 0.000 1.052 200 K CA 2.754 59.049 56.287 0.014 0.000 0.939 200 K CB -0.504 32.000 32.500 0.006 0.000 0.724 200 K HN 0.766 nan 8.250 nan 0.000 0.465 201 E N 1.254 121.474 120.200 0.034 0.000 2.187 201 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 201 E C 1.082 177.719 176.600 0.061 0.000 1.004 201 E CA 1.570 57.995 56.400 0.042 0.000 0.813 201 E CB -0.164 29.547 29.700 0.019 0.000 0.736 201 E HN 0.429 nan 8.360 nan 0.000 0.468 202 Q N 0.551 120.388 119.800 0.060 0.000 2.182 202 Q HA 0.290 4.630 4.340 -0.000 0.000 0.270 202 Q C -1.185 174.909 176.000 0.156 0.000 0.861 202 Q CA -0.380 55.469 55.803 0.076 0.000 1.098 202 Q CB 1.629 30.379 28.738 0.019 0.000 1.188 202 Q HN 0.061 nan 8.270 nan 0.000 0.464 203 V N 0.583 120.590 119.914 0.155 0.000 2.960 203 V HA 0.584 4.704 4.120 -0.000 0.000 0.315 203 V C -0.582 175.474 176.094 -0.063 0.000 1.087 203 V CA -0.981 61.333 62.300 0.023 0.000 0.982 203 V CB 2.708 34.521 31.823 -0.016 0.000 1.039 203 V HN 0.206 nan 8.190 nan 0.000 0.437 204 I N 2.700 123.067 120.570 -0.340 0.000 2.644 204 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 204 I C -1.134 174.798 176.117 -0.309 0.000 1.180 204 I CA -0.769 60.249 61.300 -0.470 0.000 1.040 204 I CB 1.999 39.345 38.000 -1.090 0.000 1.255 204 I HN 0.747 nan 8.210 nan 0.000 0.422 205 M N 8.241 127.720 119.600 -0.203 0.000 2.162 205 M HA 0.431 4.911 4.480 -0.000 0.000 0.356 205 M C -1.604 174.615 176.300 -0.136 0.000 1.303 205 M CA -0.052 55.173 55.300 -0.124 0.000 1.116 205 M CB 0.875 33.413 32.600 -0.103 0.000 1.632 205 M HN 0.276 nan 8.290 nan 0.000 0.469 206 V N 5.158 125.025 119.914 -0.078 0.000 2.495 206 V HA 0.997 5.117 4.120 -0.000 0.000 0.298 206 V C 0.373 176.421 176.094 -0.077 0.000 1.031 206 V CA -0.262 61.972 62.300 -0.109 0.000 0.871 206 V CB 1.145 32.921 31.823 -0.078 0.000 0.988 206 V HN 1.009 nan 8.190 nan 0.000 0.432 207 G N 2.520 111.261 108.800 -0.098 0.000 2.506 207 G HA2 0.414 4.374 3.960 -0.000 0.000 0.292 207 G HA3 0.414 4.374 3.960 -0.000 0.000 0.292 207 G C -0.252 174.624 174.900 -0.041 0.000 1.425 207 G CA 0.235 45.299 45.100 -0.060 0.000 0.788 207 G HN 0.594 nan 8.290 nan 0.000 0.490 208 D N -1.256 119.149 120.400 0.007 0.000 2.380 208 D HA -0.024 4.616 4.640 -0.000 0.000 0.212 208 D C 0.201 176.592 176.300 0.153 0.000 1.021 208 D CA -0.079 53.956 54.000 0.059 0.000 0.884 208 D CB 0.400 41.231 40.800 0.052 0.000 1.001 208 D HN 0.250 nan 8.370 nan 0.000 0.506 209 N N -0.021 118.762 118.700 0.139 0.000 2.438 209 N HA -0.044 4.696 4.740 -0.000 0.000 0.282 209 N C -0.129 175.383 175.510 0.002 0.000 1.037 209 N CA -0.401 52.682 53.050 0.056 0.000 0.942 209 N CB 1.501 39.865 38.487 -0.206 0.000 1.136 209 N HN -0.002 nan 8.380 nan 0.000 0.481 210 Y N 3.785 124.039 120.300 -0.076 0.000 2.243 210 Y HA 0.038 4.588 4.550 0.000 0.000 0.293 210 Y C 1.731 177.570 175.900 -0.101 0.000 1.124 210 Y CA 1.383 59.439 58.100 -0.073 0.000 1.159 210 Y CB 0.331 38.760 38.460 -0.052 0.000 1.008 210 Y HN 0.591 nan 8.280 nan 0.000 0.527 211 E N -0.513 119.661 120.200 -0.044 0.000 2.153 211 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 211 E C 1.944 178.416 176.600 -0.214 0.000 0.988 211 E CA 1.831 58.158 56.400 -0.121 0.000 0.811 211 E CB -0.550 29.085 29.700 -0.108 0.000 0.746 211 E HN 0.682 nan 8.360 nan 0.000 0.466 212 T N -1.476 112.944 114.554 -0.224 0.000 3.151 212 T HA 0.025 4.375 4.350 -0.000 0.000 0.239 212 T C 1.529 176.119 174.700 -0.184 0.000 0.979 212 T CA 0.216 62.195 62.100 -0.201 0.000 1.194 212 T CB -0.107 68.647 68.868 -0.190 0.000 0.982 212 T HN -0.181 nan 8.240 nan 0.000 0.428 213 D N 2.011 122.312 120.400 -0.165 0.000 2.075 213 D HA -0.008 4.632 4.640 -0.000 0.000 0.196 213 D C 2.221 178.413 176.300 -0.180 0.000 0.985 213 D CA 0.978 54.897 54.000 -0.135 0.000 0.834 213 D CB -0.196 40.551 40.800 -0.088 0.000 0.987 213 D HN 0.243 nan 8.370 nan 0.000 0.452 214 I N 1.354 121.776 120.570 -0.247 0.000 2.454 214 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 214 I C 2.291 178.184 176.117 -0.372 0.000 1.156 214 I CA 0.994 62.107 61.300 -0.311 0.000 1.433 214 I CB -0.970 36.789 38.000 -0.401 0.000 1.082 214 I HN 0.043 nan 8.210 nan 0.000 0.432 215 Q N 0.297 119.842 119.800 -0.426 0.000 2.172 215 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 215 Q C 2.432 178.311 176.000 -0.202 0.000 0.964 215 Q CA 0.964 56.569 55.803 -0.330 0.000 0.855 215 Q CB -0.209 28.344 28.738 -0.309 0.000 0.918 215 Q HN 0.407 nan 8.270 nan 0.000 0.444 216 S N 0.359 115.953 115.700 -0.176 0.000 2.387 216 S HA -0.162 4.308 4.470 -0.000 0.000 0.230 216 S C 1.822 176.359 174.600 -0.105 0.000 1.035 216 S CA 1.328 59.455 58.200 -0.121 0.000 1.014 216 S CB -0.400 62.740 63.200 -0.100 0.000 0.836 216 S HN 0.626 nan 8.310 nan 0.000 0.466 217 G N 1.309 110.037 108.800 -0.120 0.000 2.394 217 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.214 217 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.214 217 G C 1.335 176.184 174.900 -0.085 0.000 1.176 217 G CA 0.498 45.539 45.100 -0.097 0.000 0.786 217 G HN 0.496 nan 8.290 nan 0.000 0.533 218 I N 0.752 121.258 120.570 -0.107 0.000 2.226 218 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 218 I C 2.903 178.980 176.117 -0.067 0.000 1.100 218 I CA 0.947 62.198 61.300 -0.083 0.000 1.374 218 I CB -0.202 37.739 38.000 -0.098 0.000 1.057 218 I HN 0.155 nan 8.210 nan 0.000 0.413 219 Q N 0.795 120.547 119.800 -0.079 0.000 2.167 219 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 219 Q C 0.863 176.836 176.000 -0.046 0.000 0.970 219 Q CA 1.314 57.080 55.803 -0.062 0.000 0.855 219 Q CB -0.467 28.227 28.738 -0.073 0.000 0.911 219 Q HN 0.612 nan 8.270 nan 0.000 0.438 220 N N -0.884 117.788 118.700 -0.047 0.000 2.200 220 N HA 0.257 4.997 4.740 -0.000 0.000 0.224 220 N C -0.051 175.443 175.510 -0.025 0.000 1.179 220 N CA 0.515 53.545 53.050 -0.034 0.000 0.877 220 N CB 1.468 39.934 38.487 -0.036 0.000 1.072 220 N HN 0.250 nan 8.380 nan 0.000 0.519 221 G N 1.184 109.969 108.800 -0.025 0.000 2.289 221 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.280 221 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.280 221 G C -0.445 174.451 174.900 -0.007 0.000 1.089 221 G CA -0.086 45.007 45.100 -0.013 0.000 0.939 221 G HN 0.308 nan 8.290 nan 0.000 0.499 222 I N -0.084 120.475 120.570 -0.018 0.000 2.569 222 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 222 I C -0.507 175.596 176.117 -0.023 0.000 1.088 222 I CA -1.229 60.062 61.300 -0.014 0.000 1.047 222 I CB 1.769 39.746 38.000 -0.038 0.000 1.237 222 I HN -0.085 nan 8.210 nan 0.000 0.421 223 D N 4.111 124.520 120.400 0.015 0.000 2.449 223 D HA 0.187 4.826 4.640 -0.000 0.000 0.236 223 D C -0.006 176.235 176.300 -0.098 0.000 1.149 223 D CA 0.550 54.553 54.000 0.005 0.000 0.878 223 D CB 1.029 41.922 40.800 0.156 0.000 1.198 223 D HN 0.588 nan 8.370 nan 0.000 0.446 224 S N 1.137 116.783 115.700 -0.090 0.000 2.566 224 S HA 0.675 5.145 4.470 -0.000 0.000 0.298 224 S C -0.501 174.053 174.600 -0.075 0.000 1.083 224 S CA -1.066 57.066 58.200 -0.113 0.000 0.978 224 S CB 1.931 65.068 63.200 -0.105 0.000 1.073 224 S HN 0.420 nan 8.310 nan 0.000 0.491 225 L N 2.737 123.886 121.223 -0.124 0.000 2.406 225 L HA 0.578 4.917 4.340 -0.000 0.000 0.270 225 L C -1.633 175.180 176.870 -0.095 0.000 0.982 225 L CA -1.012 53.761 54.840 -0.113 0.000 0.843 225 L CB 1.544 43.363 42.059 -0.401 0.000 1.225 225 L HN 0.838 nan 8.230 nan 0.000 0.412 226 L N 5.978 127.194 121.223 -0.013 0.000 2.307 226 L HA 0.552 4.892 4.340 -0.000 0.000 0.282 226 L C -0.994 175.867 176.870 -0.015 0.000 1.051 226 L CA -0.021 54.819 54.840 -0.000 0.000 0.804 226 L CB 1.749 43.847 42.059 0.065 0.000 1.197 226 L HN 0.338 nan 8.230 nan 0.000 0.431 227 V N 3.759 123.650 119.914 -0.038 0.000 2.350 227 V HA 0.234 4.354 4.120 -0.000 0.000 0.285 227 V C 0.847 176.929 176.094 -0.020 0.000 1.014 227 V CA -0.052 62.217 62.300 -0.053 0.000 0.831 227 V CB 1.194 32.946 31.823 -0.119 0.000 1.000 227 V HN 0.893 nan 8.190 nan 0.000 0.433 228 T N -0.410 114.141 114.554 -0.006 0.000 3.658 228 T HA -0.046 4.304 4.350 -0.000 0.000 0.250 228 T C 1.393 176.083 174.700 -0.015 0.000 1.060 228 T CA 0.528 62.630 62.100 0.003 0.000 0.962 228 T CB -0.333 68.539 68.868 0.007 0.000 1.075 228 T HN 0.750 nan 8.240 nan 0.000 0.610 229 S N -0.892 114.787 115.700 -0.035 0.000 2.503 229 S HA 0.393 4.863 4.470 -0.000 0.000 0.217 229 S C 1.376 175.926 174.600 -0.083 0.000 0.999 229 S CA -0.028 58.139 58.200 -0.056 0.000 0.914 229 S CB -0.075 63.083 63.200 -0.070 0.000 0.782 229 S HN 0.644 nan 8.310 nan 0.000 0.520 230 G N 0.692 109.449 108.800 -0.073 0.000 3.227 230 G HA2 0.514 4.474 3.960 -0.000 0.000 0.171 230 G HA3 0.514 4.474 3.960 -0.000 0.000 0.171 230 G C 0.377 175.205 174.900 -0.119 0.000 1.463 230 G CA -0.610 44.398 45.100 -0.154 0.000 1.016 230 G HN 0.228 nan 8.290 nan 0.000 0.594 231 F N 1.688 121.619 119.950 -0.032 0.000 2.087 231 F HA -0.069 4.458 4.527 -0.000 0.000 0.304 231 F C 2.379 178.171 175.800 -0.013 0.000 1.293 231 F CA 1.676 59.665 58.000 -0.018 0.000 1.225 231 F CB -1.466 37.527 39.000 -0.012 0.000 0.929 231 F HN 0.272 nan 8.300 nan 0.000 0.552 232 T N 0.726 115.431 114.554 0.252 0.000 2.750 232 T HA 0.134 4.484 4.350 -0.000 0.000 0.277 232 T C -2.383 172.354 174.700 0.061 0.000 0.996 232 T CA -1.356 60.813 62.100 0.115 0.000 1.195 232 T CB -0.092 68.833 68.868 0.096 0.000 0.963 232 T HN -0.097 nan 8.240 nan 0.000 0.516 233 P HA 0.151 nan 4.420 nan 0.000 0.272 233 P C 1.000 178.301 177.300 0.003 0.000 1.240 233 P CA -0.786 62.320 63.100 0.010 0.000 0.791 233 P CB 0.587 32.289 31.700 0.003 0.000 0.978 234 K N 0.162 120.562 120.400 0.000 0.000 2.525 234 K HA -0.024 4.296 4.320 -0.000 0.000 0.192 234 K C 1.001 177.597 176.600 -0.007 0.000 1.029 234 K CA 1.086 57.373 56.287 -0.000 0.000 1.029 234 K CB -0.887 31.615 32.500 0.003 0.000 0.814 234 K HN 0.436 nan 8.250 nan 0.000 0.503 235 S N 0.749 116.443 115.700 -0.010 0.000 2.388 235 S HA 0.111 4.581 4.470 -0.000 0.000 0.223 235 S C 2.218 176.803 174.600 -0.026 0.000 1.034 235 S CA 0.357 58.548 58.200 -0.015 0.000 0.963 235 S CB -0.184 63.008 63.200 -0.013 0.000 0.827 235 S HN 0.347 nan 8.310 nan 0.000 0.481 236 A N 1.350 124.150 122.820 -0.034 0.000 2.206 236 A HA 0.323 4.643 4.320 -0.000 0.000 0.211 236 A C 2.086 179.618 177.584 -0.087 0.000 1.158 236 A CA 0.594 52.594 52.037 -0.062 0.000 0.761 236 A CB -0.874 18.085 19.000 -0.067 0.000 0.801 236 A HN 0.374 nan 8.150 nan 0.000 0.473 237 V N 0.552 120.431 119.914 -0.057 0.000 2.278 237 V HA -0.145 3.975 4.120 -0.000 0.000 0.251 237 V C -1.271 174.782 176.094 -0.069 0.000 1.062 237 V CA 1.876 64.143 62.300 -0.054 0.000 1.038 237 V CB -1.313 30.501 31.823 -0.015 0.000 0.646 237 V HN 0.417 nan 8.190 nan 0.000 0.447 238 P HA 0.394 nan 4.420 nan 0.000 0.279 238 P C 0.567 177.822 177.300 -0.074 0.000 1.252 238 P CA 0.411 63.481 63.100 -0.050 0.000 0.811 238 P CB 1.205 32.886 31.700 -0.032 0.000 1.035 239 T N -2.024 112.487 114.554 -0.072 0.000 9.014 239 T HA -0.163 4.187 4.350 -0.000 0.000 0.325 239 T C 0.353 174.977 174.700 -0.128 0.000 1.996 239 T CA 0.521 62.571 62.100 -0.082 0.000 3.253 239 T CB -1.907 66.915 68.868 -0.077 0.000 1.918 239 T HN 0.281 nan 8.240 nan 0.000 0.863 240 L N 3.723 124.831 121.223 -0.190 0.000 2.601 240 L HA 0.066 4.406 4.340 -0.000 0.000 0.277 240 L C -0.265 176.493 176.870 -0.186 0.000 1.219 240 L CA -0.868 53.767 54.840 -0.342 0.000 0.915 240 L CB 0.193 41.966 42.059 -0.476 0.000 1.160 240 L HN 0.195 nan 8.230 nan 0.000 0.494 241 P HA -0.165 nan 4.420 nan 0.000 0.218 241 P C 0.479 177.796 177.300 0.029 0.000 1.152 241 P CA 1.374 64.464 63.100 -0.017 0.000 0.857 241 P CB 0.212 31.937 31.700 0.042 0.000 0.787 242 T N 0.597 115.206 114.554 0.091 0.000 3.032 242 T HA 0.346 4.696 4.350 -0.000 0.000 0.312 242 T C -2.961 171.824 174.700 0.141 0.000 1.078 242 T CA -1.348 60.812 62.100 0.101 0.000 1.028 242 T CB 2.394 71.324 68.868 0.103 0.000 1.091 242 T HN -0.080 nan 8.240 nan 0.000 0.457 243 P HA 0.313 nan 4.420 nan 0.000 0.275 243 P C -2.617 174.723 177.300 0.067 0.000 1.227 243 P CA -1.224 61.914 63.100 0.063 0.000 0.781 243 P CB 0.014 31.723 31.700 0.015 0.000 0.906 244 P HA 0.078 nan 4.420 nan 0.000 0.274 244 P C 0.892 178.153 177.300 -0.065 0.000 1.237 244 P CA -0.101 63.015 63.100 0.028 0.000 0.793 244 P CB 0.324 32.063 31.700 0.066 0.000 0.977 245 T N -0.277 114.192 114.554 -0.142 0.000 2.737 245 T HA -0.123 4.226 4.350 -0.000 0.000 0.269 245 T C 0.208 174.471 174.700 -0.728 0.000 1.040 245 T CA 1.825 63.688 62.100 -0.396 0.000 1.142 245 T CB -0.588 68.074 68.868 -0.344 0.000 0.861 245 T HN 0.476 nan 8.240 nan 0.000 0.456 246 Y N -1.417 118.943 120.300 0.101 0.000 2.571 246 Y HA 0.560 5.109 4.550 -0.000 0.000 0.341 246 Y C -0.977 174.984 175.900 0.101 0.000 1.076 246 Y CA -1.506 56.688 58.100 0.156 0.000 1.029 246 Y CB 1.957 40.614 38.460 0.327 0.000 1.308 246 Y HN -0.311 nan 8.280 nan 0.000 0.461 247 V N 2.817 122.894 119.914 0.272 0.000 2.525 247 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 247 V C -1.142 175.045 176.094 0.156 0.000 1.034 247 V CA -0.758 61.637 62.300 0.159 0.000 0.863 247 V CB 1.655 33.540 31.823 0.102 0.000 0.999 247 V HN 0.554 nan 8.190 nan 0.000 0.423 248 V N 3.716 123.697 119.914 0.112 0.000 2.789 248 V HA 0.477 4.597 4.120 -0.000 0.000 0.311 248 V C 0.461 176.576 176.094 0.035 0.000 1.073 248 V CA -0.249 62.105 62.300 0.090 0.000 0.921 248 V CB 2.507 34.404 31.823 0.123 0.000 1.009 248 V HN 1.053 nan 8.190 nan 0.000 0.426 249 D N 3.378 123.794 120.400 0.026 0.000 2.347 249 D HA 0.148 4.788 4.640 -0.000 0.000 0.213 249 D C 0.489 176.782 176.300 -0.012 0.000 0.985 249 D CA 0.820 54.824 54.000 0.006 0.000 0.879 249 D CB 0.423 41.228 40.800 0.008 0.000 0.919 249 D HN 0.468 nan 8.370 nan 0.000 0.526 250 S N -1.057 114.635 115.700 -0.012 0.000 2.543 250 S HA 0.254 4.724 4.470 -0.000 0.000 0.273 250 S C 0.302 174.878 174.600 -0.039 0.000 1.152 250 S CA -0.870 57.311 58.200 -0.031 0.000 0.910 250 S CB 0.655 63.847 63.200 -0.012 0.000 1.105 250 S HN 0.104 nan 8.310 nan 0.000 0.465 251 L N 2.567 123.724 121.223 -0.109 0.000 2.349 251 L HA -0.051 4.289 4.340 -0.000 0.000 0.220 251 L C 1.418 178.307 176.870 0.031 0.000 1.130 251 L CA 0.853 55.587 54.840 -0.176 0.000 0.791 251 L CB -0.314 41.462 42.059 -0.470 0.000 0.918 251 L HN 0.654 nan 8.230 nan 0.000 0.444 252 D N 0.328 120.746 120.400 0.030 0.000 2.264 252 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 252 D C 1.713 178.024 176.300 0.018 0.000 0.966 252 D CA 0.944 54.967 54.000 0.038 0.000 0.864 252 D CB 0.097 40.909 40.800 0.021 0.000 0.933 252 D HN 0.469 nan 8.370 nan 0.000 0.499 253 E N -0.780 119.441 120.200 0.034 0.000 2.489 253 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 253 E C 0.446 177.064 176.600 0.030 0.000 1.057 253 E CA -0.263 56.148 56.400 0.019 0.000 0.866 253 E CB 0.330 30.050 29.700 0.033 0.000 0.916 253 E HN 0.258 nan 8.360 nan 0.000 0.500 254 W N 2.154 123.392 121.300 -0.102 0.000 2.335 254 W HA 0.242 4.902 4.660 -0.000 0.000 0.307 254 W C -1.047 175.320 176.519 -0.253 0.000 1.117 254 W CA -0.236 57.044 57.345 -0.108 0.000 1.228 254 W CB 1.197 30.645 29.460 -0.020 0.000 1.240 254 W HN -0.255 nan 8.180 nan 0.000 0.468 255 T N 7.036 121.072 114.554 -0.864 0.000 2.794 255 T HA 0.276 4.626 4.350 -0.000 0.000 0.280 255 T C 0.365 174.661 174.700 -0.672 0.000 0.987 255 T CA -0.403 61.274 62.100 -0.705 0.000 0.993 255 T CB 0.632 69.243 68.868 -0.429 0.000 0.939 255 T HN 0.256 nan 8.240 nan 0.000 0.449 256 F N 1.461 121.357 119.950 -0.090 0.000 2.712 256 F HA 0.132 4.659 4.527 0.000 0.000 0.297 256 F C 1.671 177.485 175.800 0.022 0.000 1.278 256 F CA -0.140 57.909 58.000 0.082 0.000 1.441 256 F CB -0.098 38.947 39.000 0.075 0.000 1.063 256 F HN 0.509 nan 8.300 nan 0.000 0.511 257 E N -0.274 119.927 120.200 0.001 0.000 2.606 257 E HA 0.263 4.613 4.350 -0.000 0.000 0.224 257 E C 0.734 177.276 176.600 -0.096 0.000 0.930 257 E CA -0.020 56.369 56.400 -0.018 0.000 1.125 257 E CB 1.008 30.677 29.700 -0.050 0.000 1.123 257 E HN 0.290 nan 8.360 nan 0.000 0.522 258 G N 0.000 108.660 108.800 -0.234 0.000 5.446 258 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 258 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 258 G CA 0.000 44.902 45.100 -0.330 0.000 0.502 258 G HN 0.000 nan 8.290 nan 0.000 0.925