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 1dbt_1_C DATA FIRST_RESID 3 DATA SEQUENCE NNLPIIALDF ASAEETLAFL APFQQEPLFV KVGMELFYQE GPSIVKQLKE DATA SEQUENCE RNCELFLDLK LHDIPTTVNK AMKRLASLGV DLVNVHAAGG KKMMQAALEG DATA SEQUENCE LEEGTPAGKK RPSLIAVTQL TSTSEQIMKD ELLIEKSLID TVVHYSKQAE DATA SEQUENCE ESGLDGVVCS VHEAKAIYQA VSPSFLTVTP GIRMSEDAAN DQVRVATPAI DATA SEQUENCE AREKGSSAIV VGRSITKAED PVKAYKAVRL EWEG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.764 175.510 0.423 0.000 1.280 3 N CA 0.000 53.230 53.050 0.299 0.000 0.885 3 N CB 0.000 38.714 38.487 0.379 0.000 1.341 4 N N 1.481 120.363 118.700 0.303 0.000 2.573 4 N HA 0.034 4.773 4.740 -0.000 0.000 0.187 4 N C -0.006 175.780 175.510 0.461 0.000 1.107 4 N CA 0.691 53.925 53.050 0.308 0.000 0.918 4 N CB 0.451 39.013 38.487 0.125 0.000 0.966 4 N HN 0.486 nan 8.380 nan 0.000 0.448 5 L N 1.973 123.457 121.223 0.436 0.000 2.272 5 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 5 L C -2.373 174.655 176.870 0.263 0.000 1.032 5 L CA -1.838 53.241 54.840 0.398 0.000 0.810 5 L CB 1.401 43.723 42.059 0.437 0.000 1.205 5 L HN -0.355 nan 8.230 nan 0.000 0.422 6 P HA 0.155 nan 4.420 nan 0.000 0.271 6 P C -0.426 176.878 177.300 0.006 0.000 1.220 6 P CA -0.020 63.024 63.100 -0.093 0.000 0.768 6 P CB 0.564 32.239 31.700 -0.041 0.000 0.848 7 I N 4.456 124.887 120.570 -0.232 0.000 2.363 7 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 7 I C 0.617 176.673 176.117 -0.102 0.000 1.075 7 I CA -0.119 61.024 61.300 -0.262 0.000 1.333 7 I CB -0.142 37.560 38.000 -0.497 0.000 1.415 7 I HN 0.155 nan 8.210 nan 0.000 0.502 8 I N 6.281 126.830 120.570 -0.035 0.000 2.396 8 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 8 I C 0.872 176.941 176.117 -0.080 0.000 1.056 8 I CA -0.152 61.124 61.300 -0.041 0.000 1.365 8 I CB 0.855 38.808 38.000 -0.078 0.000 1.407 8 I HN 0.625 nan 8.210 nan 0.000 0.509 9 A N 8.224 130.967 122.820 -0.129 0.000 2.410 9 A HA 0.400 4.720 4.320 -0.000 0.000 0.292 9 A C 0.193 177.616 177.584 -0.268 0.000 1.232 9 A CA -0.358 51.559 52.037 -0.199 0.000 0.893 9 A CB -0.286 18.580 19.000 -0.224 0.000 1.131 9 A HN 0.774 nan 8.150 nan 0.000 0.530 10 L N 3.342 124.443 121.223 -0.202 0.000 2.423 10 L HA 0.156 4.496 4.340 -0.000 0.000 0.249 10 L C -0.550 176.122 176.870 -0.330 0.000 1.276 10 L CA -0.323 54.417 54.840 -0.166 0.000 1.199 10 L CB -0.290 41.817 42.059 0.079 0.000 1.407 10 L HN 0.509 nan 8.230 nan 0.000 0.410 11 D N 2.368 122.352 120.400 -0.693 0.000 2.563 11 D HA 0.314 4.954 4.640 -0.000 0.000 0.222 11 D C -0.350 175.443 176.300 -0.846 0.000 1.145 11 D CA 0.408 54.050 54.000 -0.597 0.000 1.001 11 D CB 0.076 40.588 40.800 -0.480 0.000 1.049 11 D HN 0.078 nan 8.370 nan 0.000 0.515 12 F N -0.428 119.434 119.950 -0.147 0.000 2.593 12 F HA 0.468 4.995 4.527 -0.000 0.000 0.320 12 F C 1.288 177.043 175.800 -0.074 0.000 1.060 12 F CA -1.255 56.675 58.000 -0.117 0.000 0.940 12 F CB 1.600 40.526 39.000 -0.123 0.000 1.268 12 F HN 0.096 nan 8.300 nan 0.000 0.475 13 A N 0.657 123.572 122.820 0.160 0.000 2.206 13 A HA 0.301 4.621 4.320 -0.000 0.000 0.211 13 A C 0.436 178.060 177.584 0.067 0.000 1.158 13 A CA 1.045 53.130 52.037 0.079 0.000 0.761 13 A CB -0.522 18.514 19.000 0.058 0.000 0.801 13 A HN 0.681 nan 8.150 nan 0.000 0.473 14 S N -4.188 111.560 115.700 0.080 0.000 2.611 14 S HA 0.606 5.076 4.470 -0.000 0.000 0.268 14 S C 0.648 175.266 174.600 0.029 0.000 1.156 14 S CA -0.015 58.209 58.200 0.040 0.000 0.817 14 S CB 0.911 64.123 63.200 0.020 0.000 1.122 14 S HN 0.941 nan 8.310 nan 0.000 0.466 15 A N 0.515 123.340 122.820 0.009 0.000 1.969 15 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 15 A C 1.913 179.484 177.584 -0.023 0.000 1.169 15 A CA 1.718 53.754 52.037 -0.001 0.000 0.635 15 A CB -1.038 17.959 19.000 -0.004 0.000 0.810 15 A HN 0.908 nan 8.150 nan 0.000 0.445 16 E N -0.184 120.001 120.200 -0.025 0.000 2.051 16 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 16 E C 1.935 178.491 176.600 -0.073 0.000 0.991 16 E CA 1.428 57.807 56.400 -0.036 0.000 0.799 16 E CB -0.102 29.584 29.700 -0.023 0.000 0.748 16 E HN 0.758 nan 8.360 nan 0.000 0.449 17 E N -0.523 119.620 120.200 -0.096 0.000 2.110 17 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 17 E C 2.054 178.374 176.600 -0.467 0.000 0.988 17 E CA 1.527 57.800 56.400 -0.211 0.000 0.804 17 E CB 0.025 29.639 29.700 -0.144 0.000 0.745 17 E HN 0.226 nan 8.360 nan 0.000 0.458 18 T N 1.440 115.776 114.554 -0.364 0.000 2.777 18 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 18 T C 1.933 176.547 174.700 -0.143 0.000 1.040 18 T CA 0.803 62.699 62.100 -0.341 0.000 1.141 18 T CB -0.124 68.727 68.868 -0.029 0.000 0.868 18 T HN 0.095 nan 8.240 nan 0.000 0.444 19 L N 0.630 121.801 121.223 -0.086 0.000 2.156 19 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 19 L C 3.004 179.851 176.870 -0.038 0.000 1.095 19 L CA 0.826 55.642 54.840 -0.040 0.000 0.770 19 L CB -0.627 41.416 42.059 -0.027 0.000 0.914 19 L HN 0.241 nan 8.230 nan 0.000 0.439 20 A N -0.095 122.690 122.820 -0.059 0.000 1.968 20 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 20 A C 2.126 179.704 177.584 -0.011 0.000 1.169 20 A CA 1.092 53.106 52.037 -0.038 0.000 0.638 20 A CB -0.583 18.390 19.000 -0.045 0.000 0.812 20 A HN 0.415 nan 8.150 nan 0.000 0.446 21 F N 0.312 120.139 119.950 -0.205 0.000 2.163 21 F HA 0.038 4.565 4.527 -0.000 0.000 0.297 21 F C 1.628 177.457 175.800 0.049 0.000 1.094 21 F CA 1.301 59.218 58.000 -0.138 0.000 1.290 21 F CB -0.130 38.605 39.000 -0.443 0.000 1.017 21 F HN 0.092 nan 8.300 nan 0.000 0.483 22 L N 0.033 121.214 121.223 -0.070 0.000 2.478 22 L HA 0.005 4.345 4.340 -0.000 0.000 0.223 22 L C 2.630 179.518 176.870 0.029 0.000 1.140 22 L CA 0.581 55.358 54.840 -0.104 0.000 0.842 22 L CB -0.932 41.091 42.059 -0.061 0.000 0.953 22 L HN 0.274 nan 8.230 nan 0.000 0.452 23 A N 1.195 124.017 122.820 0.003 0.000 1.908 23 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 23 A C -0.162 177.421 177.584 -0.003 0.000 1.181 23 A CA 1.518 53.556 52.037 0.002 0.000 0.627 23 A CB -1.618 17.373 19.000 -0.015 0.000 0.818 23 A HN 0.288 nan 8.150 nan 0.000 0.445 24 P HA 0.031 nan 4.420 nan 0.000 0.237 24 P C 0.279 177.455 177.300 -0.207 0.000 1.178 24 P CA 0.494 63.508 63.100 -0.143 0.000 0.766 24 P CB -0.088 31.467 31.700 -0.241 0.000 0.876 25 F N 0.116 119.960 119.950 -0.177 0.000 2.692 25 F HA 0.061 4.588 4.527 -0.000 0.000 0.303 25 F C 2.159 177.909 175.800 -0.084 0.000 1.114 25 F CA 0.052 57.962 58.000 -0.150 0.000 1.361 25 F CB -0.688 38.169 39.000 -0.239 0.000 1.063 25 F HN 0.007 nan 8.300 nan 0.000 0.550 26 Q N -0.123 119.722 119.800 0.075 0.000 2.234 26 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 26 Q C 1.203 177.231 176.000 0.046 0.000 0.980 26 Q CA 1.344 57.176 55.803 0.049 0.000 0.869 26 Q CB -0.340 28.410 28.738 0.020 0.000 0.912 26 Q HN 0.316 nan 8.270 nan 0.000 0.436 27 Q N 0.275 120.098 119.800 0.039 0.000 2.320 27 Q HA 0.166 4.506 4.340 -0.000 0.000 0.201 27 Q C -0.385 175.662 176.000 0.078 0.000 0.910 27 Q CA 0.406 56.234 55.803 0.042 0.000 0.946 27 Q CB 0.646 29.395 28.738 0.019 0.000 1.062 27 Q HN 0.431 nan 8.270 nan 0.000 0.503 28 E N 1.220 121.491 120.200 0.118 0.000 2.199 28 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 28 E C -2.403 174.294 176.600 0.161 0.000 0.899 28 E CA -2.259 54.252 56.400 0.185 0.000 0.772 28 E CB 1.664 31.548 29.700 0.305 0.000 1.155 28 E HN -0.086 nan 8.360 nan 0.000 0.408 29 P HA 0.245 nan 4.420 nan 0.000 0.276 29 P C -0.667 176.730 177.300 0.162 0.000 1.230 29 P CA -0.055 63.129 63.100 0.139 0.000 0.776 29 P CB 0.541 32.327 31.700 0.144 0.000 0.888 30 L N 3.445 124.727 121.223 0.099 0.000 2.346 30 L HA 0.547 4.887 4.340 -0.000 0.000 0.276 30 L C -0.488 176.469 176.870 0.146 0.000 1.006 30 L CA -0.631 54.258 54.840 0.081 0.000 0.817 30 L CB 1.585 43.636 42.059 -0.013 0.000 1.272 30 L HN 0.353 nan 8.230 nan 0.000 0.421 31 F N 4.528 124.495 119.950 0.028 0.000 2.496 31 F HA 0.615 5.142 4.527 -0.000 0.000 0.341 31 F C -0.388 175.425 175.800 0.022 0.000 1.134 31 F CA -0.978 57.051 58.000 0.048 0.000 0.968 31 F CB 1.407 40.456 39.000 0.082 0.000 1.205 31 F HN 0.245 nan 8.300 nan 0.000 0.436 32 V N 2.773 122.945 119.914 0.429 0.000 2.919 32 V HA 0.604 4.724 4.120 -0.000 0.000 0.316 32 V C -1.264 174.957 176.094 0.211 0.000 1.077 32 V CA -0.948 61.474 62.300 0.202 0.000 0.977 32 V CB 1.927 33.805 31.823 0.091 0.000 1.039 32 V HN 0.764 nan 8.190 nan 0.000 0.441 33 K N 2.154 122.582 120.400 0.048 0.000 2.358 33 K HA 0.701 5.021 4.320 -0.000 0.000 0.260 33 K C -1.652 174.873 176.600 -0.125 0.000 0.956 33 K CA -0.620 55.625 56.287 -0.069 0.000 0.834 33 K CB 2.002 34.368 32.500 -0.223 0.000 1.102 33 K HN 0.722 nan 8.250 nan 0.000 0.431 34 V N 3.959 123.800 119.914 -0.122 0.000 2.350 34 V HA 0.417 4.537 4.120 -0.000 0.000 0.276 34 V C 0.736 176.701 176.094 -0.215 0.000 1.028 34 V CA -0.481 61.761 62.300 -0.096 0.000 0.860 34 V CB 1.042 32.876 31.823 0.018 0.000 0.990 34 V HN 0.971 nan 8.190 nan 0.000 0.453 35 G N 2.956 111.620 108.800 -0.226 0.000 2.828 35 G HA2 0.466 4.426 3.960 -0.000 0.000 0.244 35 G HA3 0.466 4.426 3.960 -0.000 0.000 0.244 35 G C 0.739 175.455 174.900 -0.308 0.000 1.365 35 G CA -0.725 44.195 45.100 -0.299 0.000 1.041 35 G HN 0.518 nan 8.290 nan 0.000 0.560 36 M N -0.735 118.616 119.600 -0.414 0.000 2.117 36 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 36 M C 2.359 178.330 176.300 -0.549 0.000 1.065 36 M CA 1.671 56.527 55.300 -0.740 0.000 1.114 36 M CB -0.248 31.993 32.600 -0.599 0.000 1.361 36 M HN 0.774 nan 8.290 nan 0.000 0.408 37 E N 0.641 120.683 120.200 -0.263 0.000 2.023 37 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 37 E C 1.939 178.510 176.600 -0.048 0.000 1.003 37 E CA 1.423 57.751 56.400 -0.121 0.000 0.809 37 E CB -0.062 29.571 29.700 -0.113 0.000 0.755 37 E HN 0.271 nan 8.360 nan 0.000 0.449 38 L N 0.077 121.275 121.223 -0.041 0.000 2.027 38 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 38 L C 2.167 179.079 176.870 0.069 0.000 1.074 38 L CA 1.616 56.473 54.840 0.028 0.000 0.745 38 L CB -0.726 41.358 42.059 0.042 0.000 0.898 38 L HN 0.231 nan 8.230 nan 0.000 0.433 39 F N -1.126 118.775 119.950 -0.081 0.000 2.146 39 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 39 F C 2.132 178.030 175.800 0.164 0.000 1.096 39 F CA 1.534 59.534 58.000 0.001 0.000 1.275 39 F CB -0.317 38.656 39.000 -0.044 0.000 1.008 39 F HN 0.131 nan 8.300 nan 0.000 0.480 40 Y N -1.109 119.269 120.300 0.129 0.000 2.509 40 Y HA -0.209 4.341 4.550 -0.000 0.000 0.293 40 Y C 2.315 178.193 175.900 -0.037 0.000 1.133 40 Y CA 0.365 58.492 58.100 0.045 0.000 1.283 40 Y CB -0.126 38.380 38.460 0.077 0.000 1.001 40 Y HN 0.207 nan 8.280 nan 0.000 0.555 41 Q N 0.508 120.371 119.800 0.105 0.000 2.226 41 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 41 Q C 1.589 177.571 176.000 -0.030 0.000 0.945 41 Q CA 1.232 57.055 55.803 0.034 0.000 0.861 41 Q CB 0.252 29.011 28.738 0.035 0.000 0.953 41 Q HN 0.197 nan 8.270 nan 0.000 0.490 42 E N -0.587 119.568 120.200 -0.075 0.000 2.340 42 E HA 0.251 4.601 4.350 -0.000 0.000 0.198 42 E C 0.825 177.283 176.600 -0.236 0.000 0.961 42 E CA 0.697 57.026 56.400 -0.119 0.000 0.905 42 E CB 0.564 30.219 29.700 -0.075 0.000 0.884 42 E HN 0.374 nan 8.360 nan 0.000 0.491 43 G N 1.566 110.078 108.800 -0.480 0.000 2.632 43 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.224 43 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.224 43 G C -2.056 172.373 174.900 -0.785 0.000 1.341 43 G CA -0.159 44.465 45.100 -0.794 0.000 0.880 43 G HN 0.010 nan 8.290 nan 0.000 0.566 44 P HA -0.081 nan 4.420 nan 0.000 0.218 44 P C 2.271 179.574 177.300 0.005 0.000 1.146 44 P CA 2.707 65.793 63.100 -0.023 0.000 0.813 44 P CB -0.165 31.565 31.700 0.049 0.000 0.778 45 S N -1.078 114.588 115.700 -0.056 0.000 2.400 45 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 45 S C 1.948 176.548 174.600 0.000 0.000 1.025 45 S CA 0.879 59.066 58.200 -0.022 0.000 0.993 45 S CB -1.302 61.876 63.200 -0.037 0.000 0.808 45 S HN -0.008 nan 8.310 nan 0.000 0.478 46 I N 1.583 122.151 120.570 -0.004 0.000 2.439 46 I HA -0.008 4.162 4.170 -0.000 0.000 0.251 46 I C 2.176 178.338 176.117 0.076 0.000 1.139 46 I CA 0.688 62.007 61.300 0.032 0.000 1.438 46 I CB -0.708 37.310 38.000 0.031 0.000 1.085 46 I HN 0.237 nan 8.210 nan 0.000 0.427 47 V N 0.838 120.824 119.914 0.121 0.000 2.379 47 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 47 V C 2.510 178.654 176.094 0.083 0.000 1.044 47 V CA 1.667 64.048 62.300 0.135 0.000 1.036 47 V CB -0.685 31.260 31.823 0.204 0.000 0.664 47 V HN 0.362 nan 8.190 nan 0.000 0.453 48 K N -0.144 120.297 120.400 0.068 0.000 2.057 48 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 48 K C 2.269 178.888 176.600 0.032 0.000 1.049 48 K CA 1.626 57.939 56.287 0.044 0.000 0.931 48 K CB -0.119 32.401 32.500 0.035 0.000 0.714 48 K HN 0.492 nan 8.250 nan 0.000 0.440 49 Q N 0.287 120.104 119.800 0.029 0.000 2.084 49 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 49 Q C 2.182 178.195 176.000 0.022 0.000 0.978 49 Q CA 1.595 57.410 55.803 0.021 0.000 0.844 49 Q CB -0.031 28.716 28.738 0.016 0.000 0.898 49 Q HN 0.346 nan 8.270 nan 0.000 0.426 50 L N 0.014 121.257 121.223 0.032 0.000 2.179 50 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 50 L C 2.275 179.160 176.870 0.025 0.000 1.096 50 L CA 0.652 55.511 54.840 0.031 0.000 0.779 50 L CB -0.127 41.960 42.059 0.045 0.000 0.922 50 L HN 0.018 nan 8.230 nan 0.000 0.443 51 K N 0.743 121.160 120.400 0.028 0.000 2.217 51 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 51 K C 1.575 178.180 176.600 0.010 0.000 1.051 51 K CA 1.110 57.407 56.287 0.017 0.000 0.952 51 K CB 0.070 32.584 32.500 0.023 0.000 0.736 51 K HN 0.258 nan 8.250 nan 0.000 0.453 52 E N -0.461 119.747 120.200 0.013 0.000 2.476 52 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 52 E C 0.583 177.188 176.600 0.007 0.000 1.064 52 E CA 0.095 56.500 56.400 0.009 0.000 0.866 52 E CB 0.282 29.988 29.700 0.010 0.000 0.952 52 E HN 0.136 nan 8.360 nan 0.000 0.492 53 R N 0.433 120.938 120.500 0.008 0.000 2.543 53 R HA 0.163 4.503 4.340 -0.000 0.000 0.323 53 R C 0.236 176.539 176.300 0.005 0.000 1.002 53 R CA -0.061 56.044 56.100 0.007 0.000 1.106 53 R CB 0.130 30.435 30.300 0.008 0.000 1.280 53 R HN 0.122 nan 8.270 nan 0.000 0.549 54 N N 0.205 118.906 118.700 0.000 0.000 2.800 54 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 54 N C -0.772 174.728 175.510 -0.015 0.000 1.078 54 N CA 0.225 53.270 53.050 -0.007 0.000 0.804 54 N CB -0.956 37.530 38.487 -0.002 0.000 1.135 54 N HN 0.208 nan 8.380 nan 0.000 0.565 55 C N 1.526 120.821 119.300 -0.009 0.000 2.593 55 C HA 0.220 4.680 4.460 -0.000 0.000 0.409 55 C C 0.935 175.894 174.990 -0.052 0.000 1.304 55 C CA -0.483 58.529 59.018 -0.010 0.000 2.007 55 C CB 0.716 28.467 27.740 0.019 0.000 2.614 55 C HN 0.193 nan 8.230 nan 0.000 0.585 56 E N 1.386 121.506 120.200 -0.134 0.000 2.338 56 E HA 0.348 4.698 4.350 -0.000 0.000 0.272 56 E C -0.841 175.678 176.600 -0.134 0.000 1.029 56 E CA -0.042 56.146 56.400 -0.353 0.000 0.872 56 E CB 1.087 30.226 29.700 -0.935 0.000 1.015 56 E HN 0.510 nan 8.360 nan 0.000 0.417 57 L N 4.568 125.768 121.223 -0.037 0.000 2.362 57 L HA 0.432 4.772 4.340 -0.000 0.000 0.275 57 L C -1.191 175.888 176.870 0.348 0.000 0.998 57 L CA -0.555 54.398 54.840 0.189 0.000 0.820 57 L CB 1.192 43.318 42.059 0.110 0.000 1.270 57 L HN 0.506 nan 8.230 nan 0.000 0.415 58 F N 6.439 126.529 119.950 0.234 0.000 2.375 58 F HA 0.391 4.918 4.527 -0.000 0.000 0.361 58 F C -0.933 174.878 175.800 0.017 0.000 1.117 58 F CA -0.998 57.086 58.000 0.139 0.000 1.037 58 F CB 0.991 40.047 39.000 0.093 0.000 1.192 58 F HN 0.312 nan 8.300 nan 0.000 0.452 59 L N 6.610 127.986 121.223 0.255 0.000 2.302 59 L HA 0.148 4.488 4.340 -0.000 0.000 0.285 59 L C -0.467 176.304 176.870 -0.165 0.000 1.090 59 L CA -0.165 54.643 54.840 -0.053 0.000 0.866 59 L CB 0.221 42.230 42.059 -0.084 0.000 1.244 59 L HN 0.608 nan 8.230 nan 0.000 0.435 60 D N 4.358 124.461 120.400 -0.496 0.000 2.619 60 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 60 D C 0.906 176.999 176.300 -0.344 0.000 1.133 60 D CA 0.036 53.686 54.000 -0.583 0.000 1.017 60 D CB 0.371 40.588 40.800 -0.971 0.000 1.077 60 D HN 0.474 nan 8.370 nan 0.000 0.503 61 L N 1.324 122.409 121.223 -0.231 0.000 2.513 61 L HA 0.167 4.507 4.340 -0.000 0.000 0.222 61 L C 0.739 177.581 176.870 -0.045 0.000 1.096 61 L CA -0.176 54.564 54.840 -0.167 0.000 0.857 61 L CB -0.162 41.790 42.059 -0.179 0.000 1.026 61 L HN 0.191 nan 8.230 nan 0.000 0.469 62 K N 1.367 121.736 120.400 -0.053 0.000 3.689 62 K HA -0.187 4.133 4.320 -0.000 0.000 0.276 62 K C -0.701 175.982 176.600 0.139 0.000 0.932 62 K CA 0.022 56.296 56.287 -0.022 0.000 0.758 62 K CB -1.621 30.842 32.500 -0.062 0.000 1.500 62 K HN 0.054 nan 8.250 nan 0.000 0.448 63 L N 1.842 123.122 121.223 0.094 0.000 2.654 63 L HA 0.011 4.351 4.340 -0.000 0.000 0.271 63 L C 0.845 177.843 176.870 0.214 0.000 1.169 63 L CA 1.168 56.087 54.840 0.133 0.000 0.947 63 L CB -0.119 41.984 42.059 0.073 0.000 1.232 63 L HN 0.306 nan 8.230 nan 0.000 0.486 64 H N 3.146 122.284 119.070 0.113 0.000 2.854 64 H HA 0.360 4.916 4.556 -0.000 0.000 0.275 64 H C -1.130 174.220 175.328 0.037 0.000 1.198 64 H CA -0.426 55.673 56.048 0.085 0.000 1.489 64 H CB 0.573 30.374 29.762 0.065 0.000 1.519 64 H HN 0.665 nan 8.280 nan 0.000 0.503 65 D N 2.677 123.187 120.400 0.184 0.000 2.825 65 D HA 0.127 4.767 4.640 -0.000 0.000 0.327 65 D C -0.022 176.321 176.300 0.071 0.000 1.277 65 D CA -0.585 53.457 54.000 0.070 0.000 0.950 65 D CB 2.003 42.832 40.800 0.050 0.000 1.438 65 D HN 0.551 nan 8.370 nan 0.000 0.526 66 I N -1.158 119.432 120.570 0.034 0.000 2.836 66 I HA 0.226 4.396 4.170 -0.000 0.000 0.285 66 I C -1.726 174.411 176.117 0.033 0.000 1.174 66 I CA -1.136 60.181 61.300 0.029 0.000 1.405 66 I CB 0.582 38.590 38.000 0.014 0.000 1.385 66 I HN 0.125 nan 8.210 nan 0.000 0.594 67 P HA -0.238 nan 4.420 nan 0.000 0.217 67 P C 1.559 178.871 177.300 0.021 0.000 1.162 67 P CA 2.806 65.920 63.100 0.023 0.000 0.901 67 P CB -0.209 31.501 31.700 0.017 0.000 0.793 68 T N -4.700 109.864 114.554 0.017 0.000 2.788 68 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 68 T C 1.720 176.431 174.700 0.017 0.000 1.044 68 T CA 1.958 64.067 62.100 0.015 0.000 1.139 68 T CB -1.681 67.194 68.868 0.012 0.000 0.867 68 T HN 0.062 nan 8.240 nan 0.000 0.454 69 T N 1.647 116.212 114.554 0.019 0.000 2.857 69 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 69 T C 2.132 176.849 174.700 0.028 0.000 1.048 69 T CA 0.956 63.069 62.100 0.021 0.000 1.139 69 T CB -0.469 68.411 68.868 0.020 0.000 0.874 69 T HN 0.240 nan 8.240 nan 0.000 0.455 70 V N 2.818 122.752 119.914 0.032 0.000 2.427 70 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 70 V C 2.564 178.674 176.094 0.027 0.000 1.051 70 V CA 1.411 63.733 62.300 0.036 0.000 1.048 70 V CB -0.647 31.202 31.823 0.044 0.000 0.666 70 V HN 0.600 nan 8.190 nan 0.000 0.456 71 N N 0.802 119.515 118.700 0.023 0.000 2.084 71 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 71 N C 1.885 177.406 175.510 0.019 0.000 1.030 71 N CA 1.741 54.802 53.050 0.019 0.000 0.849 71 N CB -0.036 38.460 38.487 0.016 0.000 1.012 71 N HN 0.473 nan 8.380 nan 0.000 0.423 72 K N 0.238 120.650 120.400 0.020 0.000 2.155 72 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 72 K C 2.108 178.723 176.600 0.026 0.000 1.052 72 K CA 1.026 57.326 56.287 0.021 0.000 0.948 72 K CB -0.065 32.446 32.500 0.019 0.000 0.728 72 K HN 0.237 nan 8.250 nan 0.000 0.448 73 A N 0.826 123.663 122.820 0.028 0.000 1.968 73 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 73 A C 2.015 179.617 177.584 0.029 0.000 1.169 73 A CA 1.046 53.103 52.037 0.034 0.000 0.638 73 A CB -0.212 18.810 19.000 0.037 0.000 0.812 73 A HN 0.104 nan 8.150 nan 0.000 0.446 74 M N -0.201 119.413 119.600 0.023 0.000 2.319 74 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 74 M C 1.769 178.081 176.300 0.020 0.000 1.068 74 M CA 1.247 56.557 55.300 0.018 0.000 1.118 74 M CB -0.912 31.697 32.600 0.015 0.000 1.395 74 M HN 0.410 nan 8.290 nan 0.000 0.435 75 K N -0.371 120.043 120.400 0.022 0.000 2.097 75 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 75 K C 2.030 178.647 176.600 0.028 0.000 1.049 75 K CA 0.872 57.173 56.287 0.022 0.000 0.933 75 K CB 0.001 32.514 32.500 0.021 0.000 0.717 75 K HN 0.226 nan 8.250 nan 0.000 0.442 76 R N 0.744 121.265 120.500 0.035 0.000 2.115 76 R HA -0.012 4.327 4.340 -0.000 0.000 0.226 76 R C 2.230 178.563 176.300 0.054 0.000 1.100 76 R CA 0.913 57.041 56.100 0.047 0.000 0.980 76 R CB -0.511 29.825 30.300 0.059 0.000 0.875 76 R HN 0.257 nan 8.270 nan 0.000 0.445 77 L N 0.220 121.468 121.223 0.041 0.000 2.240 77 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 77 L C 2.376 179.264 176.870 0.030 0.000 1.106 77 L CA 0.793 55.653 54.840 0.032 0.000 0.793 77 L CB -0.479 41.580 42.059 -0.000 0.000 0.927 77 L HN 0.090 nan 8.230 nan 0.000 0.446 78 A N -0.894 121.942 122.820 0.026 0.000 2.119 78 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 78 A C 2.363 179.962 177.584 0.025 0.000 1.153 78 A CA 1.274 53.324 52.037 0.022 0.000 0.692 78 A CB -0.230 18.780 19.000 0.017 0.000 0.799 78 A HN 0.318 nan 8.150 nan 0.000 0.458 79 S N -0.546 115.173 115.700 0.031 0.000 2.501 79 S HA 0.161 4.631 4.470 -0.000 0.000 0.220 79 S C 1.553 176.176 174.600 0.039 0.000 0.997 79 S CA 0.181 58.401 58.200 0.032 0.000 0.919 79 S CB -0.158 63.062 63.200 0.034 0.000 0.778 79 S HN 0.535 nan 8.310 nan 0.000 0.523 80 L N 0.661 121.913 121.223 0.049 0.000 2.179 80 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 80 L C 1.646 178.545 176.870 0.048 0.000 1.096 80 L CA 0.827 55.703 54.840 0.061 0.000 0.779 80 L CB -0.351 41.761 42.059 0.089 0.000 0.922 80 L HN 0.522 nan 8.230 nan 0.000 0.443 81 G N 0.387 109.208 108.800 0.035 0.000 2.140 81 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.211 81 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.211 81 G C 0.177 175.090 174.900 0.022 0.000 1.013 81 G CA 0.078 45.192 45.100 0.024 0.000 0.705 81 G HN 0.234 nan 8.290 nan 0.000 0.508 82 V N -2.566 117.367 119.914 0.031 0.000 2.881 82 V HA 0.590 4.709 4.120 -0.000 0.000 0.303 82 V C 1.019 177.127 176.094 0.022 0.000 1.070 82 V CA 0.464 62.787 62.300 0.039 0.000 1.074 82 V CB 1.443 33.300 31.823 0.056 0.000 1.012 82 V HN 0.131 nan 8.190 nan 0.000 0.482 83 D N 1.281 121.693 120.400 0.020 0.000 2.301 83 D HA 0.197 4.837 4.640 -0.000 0.000 0.206 83 D C 0.031 176.338 176.300 0.011 0.000 0.979 83 D CA 0.853 54.842 54.000 -0.018 0.000 0.874 83 D CB 1.003 41.735 40.800 -0.114 0.000 0.968 83 D HN 0.444 nan 8.370 nan 0.000 0.510 84 L N 0.602 121.867 121.223 0.070 0.000 2.482 84 L HA 0.485 4.825 4.340 -0.000 0.000 0.263 84 L C -1.415 175.538 176.870 0.138 0.000 0.957 84 L CA -0.779 54.068 54.840 0.013 0.000 0.836 84 L CB 2.460 44.431 42.059 -0.146 0.000 1.324 84 L HN -0.283 nan 8.230 nan 0.000 0.406 85 V N 4.059 124.020 119.914 0.078 0.000 3.181 85 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 85 V C -1.683 174.479 176.094 0.114 0.000 1.214 85 V CA -0.328 62.059 62.300 0.144 0.000 1.053 85 V CB 2.590 34.446 31.823 0.054 0.000 1.069 85 V HN 1.131 nan 8.190 nan 0.000 0.441 86 N N 1.648 120.415 118.700 0.111 0.000 2.610 86 N HA 0.739 5.479 4.740 -0.000 0.000 0.264 86 N C -1.046 174.459 175.510 -0.008 0.000 1.348 86 N CA -0.105 52.975 53.050 0.049 0.000 0.819 86 N CB 1.787 40.338 38.487 0.107 0.000 1.521 86 N HN 1.024 nan 8.380 nan 0.000 0.497 87 V N -4.013 115.875 119.914 -0.044 0.000 3.158 87 V HA 0.634 4.754 4.120 -0.000 0.000 0.311 87 V C -0.738 175.275 176.094 -0.135 0.000 1.181 87 V CA -0.815 61.458 62.300 -0.045 0.000 1.054 87 V CB 1.836 33.650 31.823 -0.014 0.000 1.085 87 V HN 0.799 nan 8.190 nan 0.000 0.446 88 H N 0.691 119.698 119.070 -0.106 0.000 2.489 88 H HA 0.620 5.176 4.556 -0.000 0.000 0.322 88 H C 0.947 176.120 175.328 -0.258 0.000 1.091 88 H CA 0.370 56.296 56.048 -0.204 0.000 1.291 88 H CB 2.226 31.728 29.762 -0.434 0.000 1.436 88 H HN 0.996 nan 8.280 nan 0.000 0.480 89 A N 3.470 126.235 122.820 -0.092 0.000 2.067 89 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 89 A C 2.142 179.462 177.584 -0.439 0.000 1.158 89 A CA 1.186 53.092 52.037 -0.219 0.000 0.661 89 A CB -0.269 18.636 19.000 -0.159 0.000 0.801 89 A HN 0.732 nan 8.150 nan 0.000 0.452 90 A N -0.612 121.987 122.820 -0.368 0.000 2.248 90 A HA 0.250 4.570 4.320 -0.000 0.000 0.210 90 A C 1.888 179.316 177.584 -0.260 0.000 1.174 90 A CA 1.204 53.037 52.037 -0.339 0.000 0.750 90 A CB -0.743 18.174 19.000 -0.139 0.000 0.780 90 A HN 0.659 nan 8.150 nan 0.000 0.478 91 G N -1.406 107.213 108.800 -0.302 0.000 3.088 91 G HA2 0.457 4.417 3.960 -0.000 0.000 0.217 91 G HA3 0.457 4.417 3.960 -0.000 0.000 0.217 91 G C 0.841 175.718 174.900 -0.039 0.000 1.159 91 G CA 0.546 45.612 45.100 -0.057 0.000 0.760 91 G HN 1.565 nan 8.290 nan 0.000 0.550 92 G N -0.031 108.699 108.800 -0.116 0.000 2.707 92 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 92 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 92 G C 0.524 175.381 174.900 -0.071 0.000 1.315 92 G CA -0.004 45.043 45.100 -0.088 0.000 0.832 92 G HN 0.231 nan 8.290 nan 0.000 0.573 93 K N 0.082 120.449 120.400 -0.056 0.000 2.097 93 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 93 K C 2.561 179.148 176.600 -0.021 0.000 1.050 93 K CA 1.510 57.773 56.287 -0.040 0.000 0.938 93 K CB -0.050 32.428 32.500 -0.036 0.000 0.718 93 K HN 0.479 nan 8.250 nan 0.000 0.442 94 K N 1.020 121.412 120.400 -0.014 0.000 2.057 94 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 94 K C 2.198 178.798 176.600 0.000 0.000 1.049 94 K CA 1.132 57.416 56.287 -0.004 0.000 0.931 94 K CB 0.025 32.526 32.500 0.001 0.000 0.714 94 K HN 0.097 nan 8.250 nan 0.000 0.440 95 M N 0.267 119.867 119.600 0.000 0.000 2.132 95 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 95 M C 1.904 178.206 176.300 0.004 0.000 1.065 95 M CA 1.447 56.752 55.300 0.009 0.000 1.122 95 M CB -0.045 32.567 32.600 0.020 0.000 1.365 95 M HN 0.258 nan 8.290 nan 0.000 0.411 96 M N -0.696 118.898 119.600 -0.010 0.000 2.229 96 M HA -0.228 4.252 4.480 -0.000 0.000 0.264 96 M C 2.077 178.377 176.300 0.000 0.000 1.063 96 M CA 1.569 56.863 55.300 -0.009 0.000 1.114 96 M CB -0.503 32.086 32.600 -0.020 0.000 1.387 96 M HN 0.389 nan 8.290 nan 0.000 0.420 97 Q N 0.008 119.808 119.800 0.000 0.000 2.083 97 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 97 Q C 2.133 178.137 176.000 0.007 0.000 0.969 97 Q CA 1.469 57.274 55.803 0.004 0.000 0.838 97 Q CB -0.010 28.729 28.738 0.002 0.000 0.900 97 Q HN 0.548 nan 8.270 nan 0.000 0.436 98 A N 0.536 123.360 122.820 0.007 0.000 1.933 98 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 98 A C 2.184 179.775 177.584 0.012 0.000 1.175 98 A CA 1.500 53.544 52.037 0.010 0.000 0.628 98 A CB -0.679 18.328 19.000 0.013 0.000 0.814 98 A HN 0.463 nan 8.150 nan 0.000 0.444 99 A N -0.432 122.395 122.820 0.012 0.000 1.902 99 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 99 A C 2.132 179.722 177.584 0.009 0.000 1.181 99 A CA 1.700 53.743 52.037 0.012 0.000 0.623 99 A CB -0.604 18.402 19.000 0.009 0.000 0.818 99 A HN 0.657 nan 8.150 nan 0.000 0.443 100 L N -0.071 121.157 121.223 0.008 0.000 2.027 100 L HA -0.117 4.222 4.340 -0.000 0.000 0.206 100 L C 2.150 179.025 176.870 0.009 0.000 1.074 100 L CA 2.479 57.324 54.840 0.009 0.000 0.745 100 L CB -0.654 41.412 42.059 0.011 0.000 0.898 100 L HN 0.501 nan 8.230 nan 0.000 0.433 101 E N -0.796 119.410 120.200 0.010 0.000 2.153 101 E HA -0.160 4.189 4.350 -0.000 0.000 0.194 101 E C 2.036 178.642 176.600 0.010 0.000 0.988 101 E CA 1.017 57.423 56.400 0.010 0.000 0.811 101 E CB -0.436 29.269 29.700 0.009 0.000 0.746 101 E HN 0.685 nan 8.360 nan 0.000 0.466 102 G N 0.493 109.300 108.800 0.011 0.000 2.394 102 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 102 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 102 G C 1.506 176.413 174.900 0.013 0.000 1.165 102 G CA 0.172 45.280 45.100 0.013 0.000 0.784 102 G HN 0.106 nan 8.290 nan 0.000 0.535 103 L N 0.971 122.201 121.223 0.011 0.000 2.046 103 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 103 L C 3.099 179.975 176.870 0.010 0.000 1.077 103 L CA 1.795 56.641 54.840 0.010 0.000 0.747 103 L CB -0.401 41.663 42.059 0.007 0.000 0.896 103 L HN 0.518 nan 8.230 nan 0.000 0.432 104 E N -0.461 119.744 120.200 0.009 0.000 2.285 104 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 104 E C 1.732 178.338 176.600 0.009 0.000 0.997 104 E CA 0.728 57.133 56.400 0.008 0.000 0.845 104 E CB -0.137 29.568 29.700 0.008 0.000 0.782 104 E HN 0.530 nan 8.360 nan 0.000 0.491 105 E N 0.762 120.968 120.200 0.010 0.000 2.250 105 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 105 E C 1.819 178.426 176.600 0.011 0.000 0.986 105 E CA 0.636 57.042 56.400 0.010 0.000 0.849 105 E CB 0.157 29.863 29.700 0.010 0.000 0.797 105 E HN 0.383 nan 8.360 nan 0.000 0.482 106 G N 0.107 108.915 108.800 0.013 0.000 2.939 106 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.210 106 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.210 106 G C 0.565 175.473 174.900 0.015 0.000 1.160 106 G CA -0.008 45.101 45.100 0.015 0.000 0.770 106 G HN 0.037 nan 8.290 nan 0.000 0.543 107 T N 2.896 117.457 114.554 0.012 0.000 2.780 107 T HA 0.414 4.764 4.350 -0.000 0.000 0.294 107 T C -2.221 172.485 174.700 0.010 0.000 0.949 107 T CA -0.744 61.363 62.100 0.011 0.000 1.074 107 T CB 1.778 70.651 68.868 0.008 0.000 0.910 107 T HN -0.053 nan 8.240 nan 0.000 0.501 108 P HA 0.286 nan 4.420 nan 0.000 0.269 108 P C -0.680 176.624 177.300 0.007 0.000 1.209 108 P CA -0.439 62.666 63.100 0.008 0.000 0.776 108 P CB 0.373 32.078 31.700 0.009 0.000 0.876 109 A N 2.140 124.964 122.820 0.006 0.000 2.511 109 A HA 0.443 4.763 4.320 -0.000 0.000 0.242 109 A C 1.520 179.107 177.584 0.004 0.000 1.069 109 A CA 0.801 52.841 52.037 0.005 0.000 0.763 109 A CB -1.121 17.882 19.000 0.005 0.000 1.001 109 A HN 0.858 nan 8.150 nan 0.000 0.498 110 G N 1.705 110.507 108.800 0.003 0.000 2.317 110 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.227 110 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.227 110 G C 0.428 175.329 174.900 0.002 0.000 1.042 110 G CA 0.556 45.658 45.100 0.002 0.000 0.623 110 G HN 0.832 nan 8.290 nan 0.000 0.509 111 K N 0.645 121.046 120.400 0.002 0.000 2.118 111 K HA 0.566 4.886 4.320 -0.000 0.000 0.264 111 K C 0.008 176.609 176.600 0.001 0.000 1.000 111 K CA -0.623 55.665 56.287 0.001 0.000 0.929 111 K CB 1.304 33.805 32.500 0.002 0.000 1.021 111 K HN 0.098 nan 8.250 nan 0.000 0.463 112 K N 1.913 122.312 120.400 -0.002 0.000 2.144 112 K HA 0.099 4.419 4.320 -0.000 0.000 0.270 112 K C -0.455 176.144 176.600 -0.002 0.000 1.005 112 K CA -0.508 55.777 56.287 -0.002 0.000 0.932 112 K CB 0.765 33.261 32.500 -0.005 0.000 1.021 112 K HN 0.521 nan 8.250 nan 0.000 0.462 113 R N 2.719 123.219 120.500 -0.001 0.000 2.582 113 R HA 0.381 4.721 4.340 -0.000 0.000 0.271 113 R C -2.153 174.144 176.300 -0.004 0.000 1.078 113 R CA -1.396 54.704 56.100 0.000 0.000 1.127 113 R CB -0.213 30.089 30.300 0.002 0.000 1.038 113 R HN 0.331 nan 8.270 nan 0.000 0.500 114 P HA 0.080 nan 4.420 nan 0.000 0.271 114 P C -0.816 176.475 177.300 -0.015 0.000 1.218 114 P CA -0.192 62.904 63.100 -0.005 0.000 0.780 114 P CB 1.002 32.706 31.700 0.006 0.000 0.901 115 S N 1.503 117.186 115.700 -0.028 0.000 2.549 115 S HA 0.253 4.723 4.470 -0.000 0.000 0.279 115 S C -0.138 174.424 174.600 -0.064 0.000 1.321 115 S CA -0.088 58.082 58.200 -0.050 0.000 1.054 115 S CB -0.130 63.029 63.200 -0.070 0.000 0.899 115 S HN 0.299 nan 8.310 nan 0.000 0.497 116 L N 5.588 126.772 121.223 -0.066 0.000 2.333 116 L HA 0.698 5.038 4.340 -0.000 0.000 0.280 116 L C -0.671 176.138 176.870 -0.103 0.000 1.004 116 L CA -0.386 54.416 54.840 -0.063 0.000 0.820 116 L CB 0.875 42.917 42.059 -0.029 0.000 1.247 116 L HN 0.680 nan 8.230 nan 0.000 0.416 117 I N 1.770 122.270 120.570 -0.117 0.000 2.846 117 I HA 0.978 5.148 4.170 -0.000 0.000 0.307 117 I C -0.703 175.358 176.117 -0.094 0.000 1.053 117 I CA -1.013 60.193 61.300 -0.156 0.000 1.050 117 I CB 2.196 40.055 38.000 -0.236 0.000 1.239 117 I HN 0.686 nan 8.210 nan 0.000 0.439 118 A N 3.698 126.464 122.820 -0.089 0.000 2.331 118 A HA 0.696 5.016 4.320 -0.000 0.000 0.320 118 A C -0.528 177.019 177.584 -0.062 0.000 1.138 118 A CA -0.643 51.357 52.037 -0.061 0.000 0.790 118 A CB 1.399 20.388 19.000 -0.018 0.000 1.206 118 A HN 0.553 nan 8.150 nan 0.000 0.470 119 V N 3.250 123.088 119.914 -0.127 0.000 2.508 119 V HA 0.224 4.344 4.120 -0.000 0.000 0.281 119 V C 1.523 177.638 176.094 0.035 0.000 1.041 119 V CA 0.659 62.883 62.300 -0.127 0.000 1.016 119 V CB 0.421 31.998 31.823 -0.410 0.000 0.984 119 V HN 1.175 nan 8.190 nan 0.000 0.478 120 T N 2.576 117.196 114.554 0.110 0.000 3.266 120 T HA 0.137 4.487 4.350 -0.000 0.000 0.215 120 T C 0.387 175.238 174.700 0.252 0.000 0.957 120 T CA 0.065 62.322 62.100 0.262 0.000 1.730 120 T CB 0.168 69.129 68.868 0.154 0.000 1.427 120 T HN 0.469 nan 8.240 nan 0.000 0.445 121 Q N 1.060 120.921 119.800 0.102 0.000 2.340 121 Q HA 0.541 4.880 4.340 -0.000 0.000 0.268 121 Q C -0.758 175.281 176.000 0.065 0.000 1.031 121 Q CA -0.439 55.408 55.803 0.074 0.000 0.804 121 Q CB 2.159 30.887 28.738 -0.017 0.000 1.286 121 Q HN 0.520 nan 8.270 nan 0.000 0.448 122 L N 1.555 122.831 121.223 0.089 0.000 2.543 122 L HA -0.054 4.286 4.340 -0.000 0.000 0.285 122 L C 1.783 178.670 176.870 0.029 0.000 1.236 122 L CA 0.402 55.279 54.840 0.062 0.000 0.871 122 L CB 0.075 42.182 42.059 0.080 0.000 1.121 122 L HN 0.781 nan 8.230 nan 0.000 0.501 123 T N -3.360 111.200 114.554 0.010 0.000 3.077 123 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 123 T C 1.369 176.072 174.700 0.006 0.000 1.146 123 T CA 0.927 63.027 62.100 0.001 0.000 1.091 123 T CB -0.221 68.635 68.868 -0.019 0.000 0.892 123 T HN 0.742 nan 8.240 nan 0.000 0.533 124 S N -0.341 115.364 115.700 0.008 0.000 2.540 124 S HA 0.175 4.645 4.470 -0.000 0.000 0.218 124 S C 0.597 175.205 174.600 0.012 0.000 0.977 124 S CA -0.608 57.596 58.200 0.007 0.000 0.918 124 S CB -0.184 63.017 63.200 0.001 0.000 0.806 124 S HN 0.379 nan 8.310 nan 0.000 0.496 125 T N 3.891 118.455 114.554 0.018 0.000 2.743 125 T HA 0.492 4.841 4.350 -0.000 0.000 0.293 125 T C 0.274 174.980 174.700 0.010 0.000 0.945 125 T CA -0.374 61.736 62.100 0.016 0.000 1.030 125 T CB 1.142 70.025 68.868 0.025 0.000 0.912 125 T HN 0.535 nan 8.240 nan 0.000 0.483 126 S N 2.252 117.956 115.700 0.006 0.000 2.617 126 S HA 0.250 4.720 4.470 -0.000 0.000 0.269 126 S C 1.218 175.816 174.600 -0.003 0.000 1.292 126 S CA -0.858 57.344 58.200 0.003 0.000 1.010 126 S CB 1.289 64.490 63.200 0.001 0.000 0.944 126 S HN 0.795 nan 8.310 nan 0.000 0.536 127 E N 0.146 120.341 120.200 -0.008 0.000 2.150 127 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 127 E C 1.998 178.591 176.600 -0.012 0.000 0.985 127 E CA 0.821 57.212 56.400 -0.015 0.000 0.814 127 E CB -0.115 29.575 29.700 -0.017 0.000 0.752 127 E HN 0.754 nan 8.360 nan 0.000 0.466 128 Q N 1.013 120.808 119.800 -0.008 0.000 2.002 128 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 128 Q C 2.367 178.364 176.000 -0.005 0.000 0.988 128 Q CA 2.180 57.979 55.803 -0.007 0.000 0.843 128 Q CB -0.325 28.410 28.738 -0.005 0.000 0.908 128 Q HN 0.590 nan 8.270 nan 0.000 0.420 129 I N -2.481 118.088 120.570 -0.002 0.000 2.676 129 I HA -0.099 4.070 4.170 -0.000 0.000 0.259 129 I C 2.496 178.613 176.117 0.001 0.000 1.194 129 I CA 0.861 62.161 61.300 0.000 0.000 1.473 129 I CB -0.355 37.647 38.000 0.003 0.000 1.096 129 I HN 0.106 nan 8.210 nan 0.000 0.443 130 M N 1.000 120.598 119.600 -0.002 0.000 2.229 130 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 130 M C 2.021 178.317 176.300 -0.006 0.000 1.063 130 M CA 1.757 57.054 55.300 -0.005 0.000 1.114 130 M CB 0.023 32.612 32.600 -0.019 0.000 1.387 130 M HN 0.245 nan 8.290 nan 0.000 0.420 131 K N -0.372 120.022 120.400 -0.009 0.000 2.099 131 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 131 K C 1.409 178.007 176.600 -0.004 0.000 1.047 131 K CA 1.205 57.486 56.287 -0.009 0.000 0.963 131 K CB 0.030 32.523 32.500 -0.012 0.000 0.759 131 K HN 0.239 nan 8.250 nan 0.000 0.451 132 D N 0.847 121.246 120.400 -0.003 0.000 2.162 132 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 132 D C 1.541 177.842 176.300 0.001 0.000 0.967 132 D CA 1.218 55.217 54.000 -0.001 0.000 0.840 132 D CB 0.158 40.957 40.800 -0.002 0.000 0.972 132 D HN 0.269 nan 8.370 nan 0.000 0.482 133 E N -0.305 119.897 120.200 0.003 0.000 2.162 133 E HA 0.156 4.506 4.350 -0.000 0.000 0.193 133 E C 1.958 178.563 176.600 0.009 0.000 0.953 133 E CA 0.071 56.474 56.400 0.005 0.000 0.849 133 E CB 0.395 30.098 29.700 0.005 0.000 0.810 133 E HN 0.160 nan 8.360 nan 0.000 0.470 134 L N 0.530 121.761 121.223 0.013 0.000 2.529 134 L HA 0.177 4.517 4.340 -0.000 0.000 0.223 134 L C 0.677 177.562 176.870 0.024 0.000 1.113 134 L CA 0.204 55.059 54.840 0.024 0.000 0.861 134 L CB -0.046 42.033 42.059 0.034 0.000 1.012 134 L HN 0.191 nan 8.230 nan 0.000 0.461 135 L N -0.114 121.117 121.223 0.014 0.000 4.291 135 L HA -0.217 4.123 4.340 -0.000 0.000 0.413 135 L C 0.047 176.923 176.870 0.010 0.000 1.162 135 L CA 0.269 55.115 54.840 0.010 0.000 0.961 135 L CB -1.827 40.239 42.059 0.012 0.000 2.095 135 L HN 0.205 nan 8.230 nan 0.000 0.838 136 I N 0.574 121.148 120.570 0.007 0.000 2.337 136 I HA 0.049 4.219 4.170 -0.000 0.000 0.291 136 I C 1.493 177.598 176.117 -0.020 0.000 1.046 136 I CA 0.119 61.417 61.300 -0.004 0.000 1.324 136 I CB 0.960 38.953 38.000 -0.012 0.000 1.409 136 I HN 0.146 nan 8.210 nan 0.000 0.494 137 E N 4.704 124.890 120.200 -0.023 0.000 2.489 137 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 137 E C 0.272 176.850 176.600 -0.036 0.000 1.057 137 E CA 0.160 56.545 56.400 -0.025 0.000 0.866 137 E CB 0.398 30.087 29.700 -0.019 0.000 0.916 137 E HN 0.423 nan 8.360 nan 0.000 0.500 138 K N 1.360 121.729 120.400 -0.052 0.000 2.090 138 K HA 0.179 4.499 4.320 -0.000 0.000 0.250 138 K C 0.356 176.919 176.600 -0.061 0.000 1.004 138 K CA -0.209 56.040 56.287 -0.063 0.000 0.919 138 K CB 1.431 33.875 32.500 -0.093 0.000 1.045 138 K HN 0.016 nan 8.250 nan 0.000 0.471 139 S N 0.644 116.312 115.700 -0.054 0.000 2.585 139 S HA 0.055 4.525 4.470 -0.000 0.000 0.273 139 S C 1.486 176.047 174.600 -0.066 0.000 1.339 139 S CA -0.533 57.638 58.200 -0.048 0.000 1.028 139 S CB 0.584 63.764 63.200 -0.034 0.000 0.906 139 S HN 0.635 nan 8.310 nan 0.000 0.528 140 L N 1.675 122.862 121.223 -0.058 0.000 2.042 140 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 140 L C 2.349 179.177 176.870 -0.071 0.000 1.076 140 L CA 1.618 56.415 54.840 -0.072 0.000 0.749 140 L CB -0.456 41.576 42.059 -0.045 0.000 0.893 140 L HN 0.885 nan 8.230 nan 0.000 0.432 141 I N -0.081 120.465 120.570 -0.040 0.000 2.163 141 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 141 I C 1.831 177.930 176.117 -0.030 0.000 1.085 141 I CA 1.860 63.146 61.300 -0.023 0.000 1.347 141 I CB -0.331 37.666 38.000 -0.004 0.000 1.044 141 I HN 0.314 nan 8.210 nan 0.000 0.408 142 D N -0.386 119.993 120.400 -0.036 0.000 2.144 142 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 142 D C 2.234 178.510 176.300 -0.040 0.000 0.978 142 D CA 1.637 55.621 54.000 -0.025 0.000 0.833 142 D CB -0.362 40.420 40.800 -0.029 0.000 0.961 142 D HN 0.341 nan 8.370 nan 0.000 0.470 143 T N 0.274 114.754 114.554 -0.123 0.000 2.746 143 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 143 T C 2.216 176.716 174.700 -0.333 0.000 1.039 143 T CA 0.639 62.575 62.100 -0.274 0.000 1.142 143 T CB -0.258 68.382 68.868 -0.381 0.000 0.866 143 T HN -0.029 nan 8.240 nan 0.000 0.444 144 V N 1.282 121.075 119.914 -0.202 0.000 2.343 144 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 144 V C 2.652 178.754 176.094 0.013 0.000 1.051 144 V CA 1.284 63.524 62.300 -0.099 0.000 1.036 144 V CB -0.601 31.190 31.823 -0.053 0.000 0.654 144 V HN 0.320 nan 8.190 nan 0.000 0.451 145 V N -0.352 119.572 119.914 0.015 0.000 2.427 145 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 145 V C 2.340 178.482 176.094 0.080 0.000 1.051 145 V CA 2.429 64.750 62.300 0.034 0.000 1.048 145 V CB -0.882 30.954 31.823 0.022 0.000 0.666 145 V HN 0.692 nan 8.190 nan 0.000 0.456 146 H N -0.867 118.222 119.070 0.031 0.000 2.326 146 H HA -0.155 4.401 4.556 -0.000 0.000 0.301 146 H C 2.166 177.622 175.328 0.213 0.000 1.081 146 H CA 2.065 58.171 56.048 0.097 0.000 1.334 146 H CB -0.284 29.540 29.762 0.103 0.000 1.385 146 H HN 0.515 nan 8.280 nan 0.000 0.504 147 Y N -0.570 119.786 120.300 0.094 0.000 2.274 147 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 147 Y C 2.798 178.705 175.900 0.011 0.000 1.145 147 Y CA 0.509 58.637 58.100 0.046 0.000 1.203 147 Y CB 0.146 38.648 38.460 0.070 0.000 0.984 147 Y HN 0.259 nan 8.280 nan 0.000 0.533 148 S N -0.070 115.741 115.700 0.185 0.000 2.371 148 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 148 S C 1.898 176.491 174.600 -0.011 0.000 1.029 148 S CA 0.918 59.206 58.200 0.146 0.000 0.978 148 S CB -0.159 63.116 63.200 0.126 0.000 0.833 148 S HN 0.322 nan 8.310 nan 0.000 0.466 149 K N 1.122 121.463 120.400 -0.099 0.000 2.097 149 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 149 K C 2.140 178.641 176.600 -0.164 0.000 1.050 149 K CA 1.019 57.190 56.287 -0.193 0.000 0.938 149 K CB -0.103 32.293 32.500 -0.174 0.000 0.718 149 K HN 0.384 nan 8.250 nan 0.000 0.442 150 Q N -0.417 119.300 119.800 -0.139 0.000 2.167 150 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 150 Q C 1.999 177.970 176.000 -0.047 0.000 0.970 150 Q CA 1.231 56.964 55.803 -0.117 0.000 0.855 150 Q CB -0.020 28.631 28.738 -0.145 0.000 0.911 150 Q HN 0.350 nan 8.270 nan 0.000 0.438 151 A N 1.115 123.945 122.820 0.017 0.000 1.930 151 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 151 A C 1.890 179.562 177.584 0.147 0.000 1.175 151 A CA 1.471 53.572 52.037 0.106 0.000 0.627 151 A CB -0.382 18.748 19.000 0.217 0.000 0.815 151 A HN 0.394 nan 8.150 nan 0.000 0.443 152 E N -0.047 120.181 120.200 0.047 0.000 2.072 152 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 152 E C 1.776 178.354 176.600 -0.038 0.000 0.985 152 E CA 1.217 57.580 56.400 -0.061 0.000 0.801 152 E CB -0.120 29.259 29.700 -0.535 0.000 0.750 152 E HN 0.728 nan 8.360 nan 0.000 0.452 153 E N -0.201 119.959 120.200 -0.066 0.000 2.268 153 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 153 E C 1.728 178.316 176.600 -0.020 0.000 0.995 153 E CA 0.828 57.198 56.400 -0.050 0.000 0.836 153 E CB 0.168 29.828 29.700 -0.067 0.000 0.763 153 E HN 0.082 nan 8.360 nan 0.000 0.491 154 S N -0.906 114.792 115.700 -0.003 0.000 2.558 154 S HA 0.121 4.591 4.470 -0.000 0.000 0.217 154 S C 1.318 175.932 174.600 0.023 0.000 0.975 154 S CA 0.522 58.726 58.200 0.007 0.000 0.912 154 S CB 0.806 64.009 63.200 0.005 0.000 0.776 154 S HN 0.502 nan 8.310 nan 0.000 0.526 155 G N 0.830 109.655 108.800 0.041 0.000 2.159 155 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.227 155 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.227 155 G C -0.159 174.789 174.900 0.079 0.000 0.986 155 G CA -0.383 44.749 45.100 0.053 0.000 0.651 155 G HN 0.313 nan 8.290 nan 0.000 0.523 156 L N 1.317 122.608 121.223 0.112 0.000 2.452 156 L HA 0.388 4.728 4.340 -0.000 0.000 0.267 156 L C 1.455 178.412 176.870 0.145 0.000 1.188 156 L CA 0.327 55.227 54.840 0.100 0.000 0.821 156 L CB 0.555 42.661 42.059 0.077 0.000 1.102 156 L HN 0.113 nan 8.230 nan 0.000 0.470 157 D N 0.662 121.051 120.400 -0.019 0.000 2.277 157 D HA 0.134 4.773 4.640 -0.000 0.000 0.208 157 D C 0.780 176.782 176.300 -0.498 0.000 0.962 157 D CA 1.044 54.982 54.000 -0.104 0.000 0.865 157 D CB 0.754 41.494 40.800 -0.100 0.000 0.939 157 D HN 0.678 nan 8.370 nan 0.000 0.510 158 G N -0.327 107.988 108.800 -0.809 0.000 2.348 158 G HA2 0.424 4.384 3.960 -0.000 0.000 0.296 158 G HA3 0.424 4.384 3.960 -0.000 0.000 0.296 158 G C -1.538 172.864 174.900 -0.830 0.000 1.258 158 G CA -0.076 44.147 45.100 -1.461 0.000 0.868 158 G HN 0.129 nan 8.290 nan 0.000 0.488 159 V N -2.972 116.610 119.914 -0.554 0.000 3.159 159 V HA 0.900 5.020 4.120 -0.000 0.000 0.308 159 V C -0.766 175.234 176.094 -0.157 0.000 1.190 159 V CA -1.096 61.076 62.300 -0.214 0.000 1.037 159 V CB 1.464 33.269 31.823 -0.030 0.000 1.060 159 V HN 0.975 nan 8.190 nan 0.000 0.437 160 V N 1.625 121.489 119.914 -0.084 0.000 2.417 160 V HA 0.810 4.930 4.120 -0.000 0.000 0.291 160 V C 0.229 176.304 176.094 -0.032 0.000 1.024 160 V CA 0.316 62.584 62.300 -0.054 0.000 0.861 160 V CB 0.822 32.635 31.823 -0.018 0.000 0.985 160 V HN 1.514 nan 8.190 nan 0.000 0.436 161 C N 1.996 121.274 119.300 -0.036 0.000 3.314 161 C HA 0.877 5.337 4.460 -0.000 0.000 0.344 161 C C 0.092 175.058 174.990 -0.040 0.000 1.461 161 C CA -0.461 58.542 59.018 -0.025 0.000 1.249 161 C CB 1.247 28.973 27.740 -0.024 0.000 1.632 161 C HN 0.899 nan 8.230 nan 0.000 0.452 162 S N 0.132 115.810 115.700 -0.037 0.000 2.693 162 S HA 0.520 4.990 4.470 -0.000 0.000 0.276 162 S C 0.802 175.340 174.600 -0.103 0.000 1.192 162 S CA 0.123 58.279 58.200 -0.072 0.000 0.994 162 S CB 1.092 64.264 63.200 -0.046 0.000 1.012 162 S HN 1.325 nan 8.310 nan 0.000 0.550 163 V N 1.698 121.486 119.914 -0.210 0.000 2.392 163 V HA -0.140 3.979 4.120 -0.000 0.000 0.249 163 V C 2.022 178.014 176.094 -0.170 0.000 1.059 163 V CA 1.788 63.958 62.300 -0.218 0.000 1.051 163 V CB -1.313 30.315 31.823 -0.324 0.000 0.658 163 V HN 0.873 nan 8.190 nan 0.000 0.455 164 H N -0.096 118.990 119.070 0.026 0.000 2.563 164 H HA 0.039 4.595 4.556 -0.000 0.000 0.272 164 H C 1.727 177.066 175.328 0.019 0.000 1.005 164 H CA 0.814 56.876 56.048 0.024 0.000 1.171 164 H CB 0.079 29.849 29.762 0.014 0.000 1.351 164 H HN 0.574 nan 8.280 nan 0.000 0.602 165 E N -0.340 119.906 120.200 0.077 0.000 2.485 165 E HA 0.222 4.572 4.350 -0.000 0.000 0.213 165 E C 2.172 178.785 176.600 0.022 0.000 0.923 165 E CA 0.396 56.822 56.400 0.044 0.000 1.054 165 E CB 0.452 30.161 29.700 0.016 0.000 1.077 165 E HN 0.263 nan 8.360 nan 0.000 0.509 166 A N 1.779 124.618 122.820 0.032 0.000 1.892 166 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 166 A C 1.920 179.580 177.584 0.127 0.000 1.188 166 A CA 1.782 53.846 52.037 0.044 0.000 0.631 166 A CB -0.310 18.773 19.000 0.137 0.000 0.822 166 A HN 0.055 nan 8.150 nan 0.000 0.447 167 K N -0.698 119.801 120.400 0.165 0.000 2.097 167 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 167 K C 2.287 178.968 176.600 0.134 0.000 1.050 167 K CA 1.013 57.412 56.287 0.188 0.000 0.938 167 K CB -0.281 32.299 32.500 0.133 0.000 0.718 167 K HN 0.467 nan 8.250 nan 0.000 0.442 168 A N 1.243 124.109 122.820 0.077 0.000 1.930 168 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 168 A C 2.056 179.651 177.584 0.019 0.000 1.175 168 A CA 1.095 53.160 52.037 0.046 0.000 0.627 168 A CB -0.449 18.570 19.000 0.033 0.000 0.815 168 A HN 0.157 nan 8.150 nan 0.000 0.443 169 I N -1.844 118.707 120.570 -0.032 0.000 2.226 169 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 169 I C 1.832 177.874 176.117 -0.126 0.000 1.100 169 I CA 1.273 62.502 61.300 -0.118 0.000 1.374 169 I CB -0.322 37.547 38.000 -0.217 0.000 1.057 169 I HN 0.420 nan 8.210 nan 0.000 0.413 170 Y N 0.253 120.587 120.300 0.056 0.000 2.632 170 Y HA -0.089 4.460 4.550 -0.000 0.000 0.301 170 Y C 2.133 178.042 175.900 0.016 0.000 1.172 170 Y CA -0.025 58.101 58.100 0.043 0.000 1.328 170 Y CB 0.012 38.506 38.460 0.055 0.000 1.016 170 Y HN 0.225 nan 8.280 nan 0.000 0.529 171 Q N -1.147 118.726 119.800 0.121 0.000 2.356 171 Q HA 0.232 4.572 4.340 -0.000 0.000 0.205 171 Q C 1.609 177.627 176.000 0.030 0.000 0.901 171 Q CA 0.634 56.480 55.803 0.071 0.000 0.938 171 Q CB 0.885 29.656 28.738 0.055 0.000 1.081 171 Q HN 0.491 nan 8.270 nan 0.000 0.517 172 A N -0.142 122.680 122.820 0.003 0.000 2.312 172 A HA 0.270 4.590 4.320 -0.000 0.000 0.215 172 A C 0.811 178.339 177.584 -0.094 0.000 1.256 172 A CA 0.174 52.187 52.037 -0.041 0.000 0.966 172 A CB 0.552 19.521 19.000 -0.050 0.000 1.053 172 A HN 0.099 nan 8.150 nan 0.000 0.510 173 V N -2.581 117.271 119.914 -0.104 0.000 3.103 173 V HA 0.760 4.880 4.120 -0.000 0.000 0.318 173 V C 0.342 176.419 176.094 -0.028 0.000 1.114 173 V CA -0.465 61.711 62.300 -0.207 0.000 1.020 173 V CB 1.170 32.670 31.823 -0.538 0.000 1.085 173 V HN 0.212 nan 8.190 nan 0.000 0.446 174 S N 1.211 116.881 115.700 -0.050 0.000 2.562 174 S HA 0.311 4.780 4.470 -0.000 0.000 0.281 174 S C -1.407 173.323 174.600 0.216 0.000 1.333 174 S CA -0.340 57.901 58.200 0.069 0.000 1.052 174 S CB 0.801 64.034 63.200 0.054 0.000 0.884 174 S HN 0.794 nan 8.310 nan 0.000 0.506 175 P HA -0.074 nan 4.420 nan 0.000 0.219 175 P C 1.204 178.566 177.300 0.103 0.000 1.146 175 P CA 1.086 64.220 63.100 0.057 0.000 0.808 175 P CB -0.022 31.657 31.700 -0.035 0.000 0.779 176 S N -2.466 113.326 115.700 0.154 0.000 2.603 176 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 176 S C 0.483 175.239 174.600 0.259 0.000 0.967 176 S CA -0.334 57.959 58.200 0.155 0.000 0.920 176 S CB -1.163 62.099 63.200 0.105 0.000 0.773 176 S HN -0.058 nan 8.310 nan 0.000 0.529 177 F N 2.899 122.959 119.950 0.184 0.000 2.495 177 F HA 0.418 4.945 4.527 -0.000 0.000 0.365 177 F C 0.189 176.108 175.800 0.199 0.000 1.090 177 F CA -1.555 56.537 58.000 0.154 0.000 1.235 177 F CB 0.299 39.373 39.000 0.124 0.000 1.119 177 F HN 0.049 nan 8.300 nan 0.000 0.562 178 L N 4.783 125.860 121.223 -0.243 0.000 2.397 178 L HA 0.329 4.669 4.340 -0.000 0.000 0.271 178 L C 0.181 176.912 176.870 -0.230 0.000 1.148 178 L CA -0.464 54.276 54.840 -0.168 0.000 0.825 178 L CB 0.804 42.731 42.059 -0.219 0.000 1.117 178 L HN 0.667 nan 8.230 nan 0.000 0.456 179 T N -0.403 114.128 114.554 -0.039 0.000 2.934 179 T HA 0.460 4.810 4.350 -0.000 0.000 0.328 179 T C -0.445 174.226 174.700 -0.049 0.000 1.068 179 T CA -0.663 61.401 62.100 -0.059 0.000 1.018 179 T CB 0.933 69.808 68.868 0.012 0.000 1.009 179 T HN 0.142 nan 8.240 nan 0.000 0.471 180 V N 4.566 124.408 119.914 -0.121 0.000 2.368 180 V HA 0.512 4.632 4.120 -0.000 0.000 0.266 180 V C 0.814 176.850 176.094 -0.097 0.000 1.045 180 V CA -0.511 61.706 62.300 -0.139 0.000 0.899 180 V CB 0.757 32.444 31.823 -0.226 0.000 1.006 180 V HN 1.071 nan 8.190 nan 0.000 0.470 181 T N 4.718 119.206 114.554 -0.110 0.000 2.788 181 T HA 0.631 4.981 4.350 -0.000 0.000 0.296 181 T C -2.724 171.901 174.700 -0.125 0.000 1.009 181 T CA -1.982 60.056 62.100 -0.104 0.000 0.949 181 T CB 2.126 70.938 68.868 -0.094 0.000 0.946 181 T HN 0.366 nan 8.240 nan 0.000 0.453 182 P HA 0.639 nan 4.420 nan 0.000 0.321 182 P C 0.804 178.050 177.300 -0.091 0.000 1.304 182 P CA -0.065 62.978 63.100 -0.096 0.000 0.759 182 P CB 0.293 31.948 31.700 -0.075 0.000 1.385 183 G N -1.046 107.707 108.800 -0.078 0.000 2.182 183 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.248 183 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.248 183 G C -0.283 174.577 174.900 -0.065 0.000 1.042 183 G CA -0.448 44.616 45.100 -0.061 0.000 0.775 183 G HN 0.307 nan 8.290 nan 0.000 0.501 184 I N 0.605 121.129 120.570 -0.076 0.000 2.331 184 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 184 I C 0.416 176.508 176.117 -0.042 0.000 0.998 184 I CA -0.453 60.804 61.300 -0.071 0.000 1.267 184 I CB 1.258 39.192 38.000 -0.111 0.000 1.386 184 I HN 0.053 nan 8.210 nan 0.000 0.476 185 R N 5.914 126.403 120.500 -0.020 0.000 2.673 185 R HA 0.540 4.880 4.340 -0.000 0.000 0.281 185 R C -0.515 175.791 176.300 0.011 0.000 0.991 185 R CA -1.035 55.064 56.100 -0.002 0.000 0.896 185 R CB 2.320 32.623 30.300 0.004 0.000 1.201 185 R HN 0.432 nan 8.270 nan 0.000 0.457 186 M N 0.964 120.576 119.600 0.019 0.000 2.228 186 M HA 0.127 4.607 4.480 -0.000 0.000 0.326 186 M C 1.549 177.865 176.300 0.027 0.000 1.122 186 M CA 0.195 55.511 55.300 0.027 0.000 1.161 186 M CB 0.510 33.129 32.600 0.032 0.000 1.437 186 M HN 0.574 nan 8.290 nan 0.000 0.465 187 S N 1.224 116.941 115.700 0.029 0.000 2.414 187 S HA -0.221 4.249 4.470 -0.000 0.000 0.241 187 S C 1.177 175.791 174.600 0.024 0.000 1.079 187 S CA 1.916 60.133 58.200 0.028 0.000 1.087 187 S CB -0.205 63.011 63.200 0.027 0.000 0.927 187 S HN 0.645 nan 8.310 nan 0.000 0.456 188 E N 0.111 120.325 120.200 0.023 0.000 2.476 188 E HA 0.096 4.445 4.350 -0.000 0.000 0.196 188 E C -0.802 175.810 176.600 0.020 0.000 1.029 188 E CA -0.196 56.216 56.400 0.021 0.000 0.896 188 E CB 0.336 30.049 29.700 0.020 0.000 1.012 188 E HN 0.407 nan 8.360 nan 0.000 0.475 189 D N 1.098 121.510 120.400 0.020 0.000 2.255 189 D HA 0.246 4.886 4.640 -0.000 0.000 0.249 189 D C -0.061 176.246 176.300 0.013 0.000 1.078 189 D CA -0.144 53.866 54.000 0.018 0.000 0.896 189 D CB 1.357 42.168 40.800 0.019 0.000 1.194 189 D HN 0.037 nan 8.370 nan 0.000 0.429 190 A N 1.295 124.121 122.820 0.010 0.000 2.462 190 A HA 0.423 4.742 4.320 -0.000 0.000 0.243 190 A C 1.198 178.783 177.584 0.002 0.000 1.076 190 A CA 0.177 52.218 52.037 0.006 0.000 0.773 190 A CB 0.480 19.483 19.000 0.004 0.000 1.010 190 A HN 0.615 nan 8.150 nan 0.000 0.493 191 A N 2.356 125.177 122.820 0.003 0.000 2.066 191 A HA 0.093 4.412 4.320 -0.000 0.000 0.218 191 A C 1.137 178.717 177.584 -0.007 0.000 1.157 191 A CA 1.434 53.471 52.037 0.001 0.000 0.670 191 A CB -0.988 18.017 19.000 0.008 0.000 0.804 191 A HN 1.156 nan 8.150 nan 0.000 0.453 192 N N -0.572 118.123 118.700 -0.008 0.000 1.293 192 N HA -0.261 4.479 4.740 -0.000 0.000 0.140 192 N C 0.283 175.785 175.510 -0.012 0.000 0.753 192 N CA 1.775 54.816 53.050 -0.014 0.000 0.979 192 N CB -0.954 37.519 38.487 -0.024 0.000 1.228 192 N HN 0.613 nan 8.380 nan 0.000 0.509 193 D N 0.810 121.199 120.400 -0.018 0.000 2.339 193 D HA -0.024 4.616 4.640 -0.000 0.000 0.217 193 D C -0.246 176.047 176.300 -0.011 0.000 1.050 193 D CA 0.627 54.618 54.000 -0.014 0.000 0.856 193 D CB -0.102 40.687 40.800 -0.019 0.000 0.922 193 D HN 0.336 nan 8.370 nan 0.000 0.518 194 Q N 0.525 120.318 119.800 -0.011 0.000 2.340 194 Q HA 0.211 4.551 4.340 -0.000 0.000 0.249 194 Q C 0.994 176.998 176.000 0.007 0.000 0.957 194 Q CA -0.271 55.529 55.803 -0.006 0.000 0.882 194 Q CB 2.703 31.434 28.738 -0.012 0.000 1.235 194 Q HN -0.009 nan 8.270 nan 0.000 0.439 195 V N 1.572 121.495 119.914 0.015 0.000 2.908 195 V HA 0.082 4.202 4.120 -0.000 0.000 0.240 195 V C 0.485 176.610 176.094 0.052 0.000 1.117 195 V CA 0.774 63.089 62.300 0.025 0.000 1.133 195 V CB 0.290 32.125 31.823 0.019 0.000 0.857 195 V HN 0.569 nan 8.190 nan 0.000 0.478 196 R N 1.246 121.788 120.500 0.071 0.000 2.346 196 R HA 0.486 4.826 4.340 -0.000 0.000 0.309 196 R C -0.753 175.608 176.300 0.103 0.000 1.119 196 R CA -0.125 56.071 56.100 0.160 0.000 1.112 196 R CB 1.437 31.857 30.300 0.200 0.000 1.132 196 R HN 0.392 nan 8.270 nan 0.000 0.538 197 V N -0.653 119.342 119.914 0.134 0.000 2.834 197 V HA 1.014 5.134 4.120 -0.000 0.000 0.313 197 V C -0.040 176.108 176.094 0.090 0.000 1.060 197 V CA -0.891 61.447 62.300 0.063 0.000 0.989 197 V CB 1.785 33.636 31.823 0.046 0.000 1.041 197 V HN 0.669 nan 8.190 nan 0.000 0.459 198 A N 1.637 124.456 122.820 -0.002 0.000 2.608 198 A HA 0.821 5.140 4.320 -0.000 0.000 0.292 198 A C -0.213 177.373 177.584 0.004 0.000 1.066 198 A CA -0.116 51.924 52.037 0.005 0.000 0.676 198 A CB 1.219 20.159 19.000 -0.099 0.000 1.277 198 A HN 1.748 nan 8.150 nan 0.000 0.413 199 T N -0.796 113.778 114.554 0.033 0.000 2.849 199 T HA 0.530 4.879 4.350 -0.000 0.000 0.284 199 T C -2.019 172.711 174.700 0.050 0.000 1.004 199 T CA -1.321 60.801 62.100 0.037 0.000 1.021 199 T CB 0.868 69.766 68.868 0.050 0.000 1.013 199 T HN 0.204 nan 8.240 nan 0.000 0.527 200 P HA -0.013 nan 4.420 nan 0.000 0.218 200 P C 1.538 178.981 177.300 0.237 0.000 1.148 200 P CA 1.263 64.442 63.100 0.131 0.000 0.822 200 P CB -0.236 31.542 31.700 0.130 0.000 0.784 201 A N -0.747 122.162 122.820 0.149 0.000 1.898 201 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 201 A C 2.148 179.799 177.584 0.111 0.000 1.181 201 A CA 1.305 53.414 52.037 0.120 0.000 0.620 201 A CB -1.506 17.539 19.000 0.075 0.000 0.819 201 A HN 0.109 nan 8.150 nan 0.000 0.442 202 I N -0.231 120.399 120.570 0.099 0.000 2.394 202 I HA -0.232 3.937 4.170 -0.000 0.000 0.251 202 I C 2.866 179.045 176.117 0.105 0.000 1.136 202 I CA 0.869 62.225 61.300 0.092 0.000 1.425 202 I CB -0.212 37.842 38.000 0.090 0.000 1.079 202 I HN 0.356 nan 8.210 nan 0.000 0.425 203 A N 0.605 123.504 122.820 0.133 0.000 1.969 203 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 203 A C 2.471 180.244 177.584 0.316 0.000 1.169 203 A CA 1.330 53.476 52.037 0.182 0.000 0.635 203 A CB -0.516 18.573 19.000 0.148 0.000 0.810 203 A HN 0.315 nan 8.150 nan 0.000 0.445 204 R N -0.118 120.566 120.500 0.307 0.000 2.073 204 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 204 R C 1.888 178.214 176.300 0.042 0.000 1.120 204 R CA 1.612 57.777 56.100 0.110 0.000 0.967 204 R CB -0.252 30.034 30.300 -0.024 0.000 0.862 204 R HN 0.673 nan 8.270 nan 0.000 0.436 205 E N 0.117 120.353 120.200 0.060 0.000 2.110 205 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 205 E C 1.592 178.227 176.600 0.058 0.000 0.988 205 E CA 0.912 57.337 56.400 0.042 0.000 0.804 205 E CB 0.173 29.902 29.700 0.048 0.000 0.745 205 E HN 0.130 nan 8.360 nan 0.000 0.458 206 K N -0.458 119.996 120.400 0.089 0.000 2.487 206 K HA 0.053 4.373 4.320 -0.000 0.000 0.192 206 K C 0.915 177.596 176.600 0.136 0.000 1.027 206 K CA 0.739 57.090 56.287 0.107 0.000 1.054 206 K CB 0.825 33.390 32.500 0.109 0.000 0.824 206 K HN 0.273 nan 8.250 nan 0.000 0.510 207 G N 1.914 110.785 108.800 0.118 0.000 2.142 207 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.225 207 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.225 207 G C 0.062 175.103 174.900 0.234 0.000 1.015 207 G CA 0.442 45.611 45.100 0.117 0.000 0.716 207 G HN 0.296 nan 8.290 nan 0.000 0.508 208 S N -0.631 115.229 115.700 0.266 0.000 2.564 208 S HA 0.573 5.043 4.470 -0.000 0.000 0.278 208 S C 1.737 176.568 174.600 0.384 0.000 1.333 208 S CA 0.693 59.079 58.200 0.309 0.000 1.048 208 S CB 0.978 64.340 63.200 0.269 0.000 0.900 208 S HN 0.597 nan 8.310 nan 0.000 0.505 209 S N 2.971 118.849 115.700 0.298 0.000 2.406 209 S HA 0.407 4.877 4.470 -0.000 0.000 0.224 209 S C 0.441 175.245 174.600 0.338 0.000 1.030 209 S CA 0.399 58.757 58.200 0.264 0.000 0.958 209 S CB 0.033 63.329 63.200 0.160 0.000 0.811 209 S HN 1.008 nan 8.310 nan 0.000 0.489 210 A N 1.126 124.051 122.820 0.174 0.000 2.547 210 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 210 A C -1.046 176.333 177.584 -0.343 0.000 1.056 210 A CA -0.945 51.067 52.037 -0.042 0.000 0.688 210 A CB 0.849 19.776 19.000 -0.121 0.000 1.282 210 A HN 0.359 nan 8.150 nan 0.000 0.400 211 I N -0.522 119.632 120.570 -0.693 0.000 2.493 211 I HA 0.835 5.005 4.170 -0.000 0.000 0.298 211 I C -0.905 174.961 176.117 -0.418 0.000 0.998 211 I CA -1.105 59.825 61.300 -0.617 0.000 1.137 211 I CB 1.943 39.418 38.000 -0.874 0.000 1.310 211 I HN 0.198 nan 8.210 nan 0.000 0.445 212 V N 6.303 126.056 119.914 -0.268 0.000 2.357 212 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 212 V C -0.073 175.927 176.094 -0.157 0.000 1.018 212 V CA -0.490 61.701 62.300 -0.181 0.000 0.841 212 V CB 1.585 33.349 31.823 -0.099 0.000 0.991 212 V HN 0.595 nan 8.190 nan 0.000 0.437 213 V N 4.445 124.284 119.914 -0.126 0.000 2.487 213 V HA 0.750 4.870 4.120 -0.000 0.000 0.298 213 V C 0.664 176.718 176.094 -0.066 0.000 1.028 213 V CA 0.212 62.464 62.300 -0.079 0.000 0.860 213 V CB 1.192 32.995 31.823 -0.033 0.000 0.991 213 V HN 0.856 nan 8.190 nan 0.000 0.427 214 G N 3.178 111.927 108.800 -0.084 0.000 2.583 214 G HA2 0.124 4.084 3.960 -0.000 0.000 0.214 214 G HA3 0.124 4.084 3.960 -0.000 0.000 0.214 214 G C 1.015 175.859 174.900 -0.093 0.000 2.072 214 G CA -0.267 44.758 45.100 -0.125 0.000 0.745 214 G HN 0.537 nan 8.290 nan 0.000 0.762 215 R N 0.646 121.087 120.500 -0.098 0.000 2.211 215 R HA -0.033 4.307 4.340 -0.000 0.000 0.240 215 R C 2.677 178.979 176.300 0.002 0.000 1.144 215 R CA 1.311 57.373 56.100 -0.063 0.000 0.992 215 R CB -0.185 30.074 30.300 -0.068 0.000 0.869 215 R HN 0.271 nan 8.270 nan 0.000 0.462 216 S N 0.092 115.802 115.700 0.017 0.000 2.447 216 S HA 0.017 4.487 4.470 -0.000 0.000 0.233 216 S C 1.660 176.324 174.600 0.107 0.000 1.006 216 S CA 0.780 59.010 58.200 0.050 0.000 0.957 216 S CB 0.082 63.304 63.200 0.038 0.000 0.773 216 S HN 0.252 nan 8.310 nan 0.000 0.507 217 I N 0.495 121.152 120.570 0.145 0.000 3.136 217 I HA -0.052 4.118 4.170 -0.000 0.000 0.262 217 I C 2.681 179.002 176.117 0.339 0.000 1.132 217 I CA 1.139 62.605 61.300 0.276 0.000 1.450 217 I CB -0.570 37.644 38.000 0.357 0.000 1.315 217 I HN 0.284 nan 8.210 nan 0.000 0.460 218 T N -1.258 113.422 114.554 0.210 0.000 2.915 218 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 218 T C 1.562 176.356 174.700 0.156 0.000 1.071 218 T CA 1.091 63.275 62.100 0.139 0.000 1.132 218 T CB -0.195 68.502 68.868 -0.285 0.000 0.878 218 T HN 0.178 nan 8.240 nan 0.000 0.479 219 K N 0.991 121.449 120.400 0.098 0.000 2.372 219 K HA 0.541 4.861 4.320 -0.000 0.000 0.200 219 K C 0.557 177.217 176.600 0.100 0.000 1.022 219 K CA -0.219 56.118 56.287 0.082 0.000 1.125 219 K CB 0.603 33.119 32.500 0.027 0.000 0.855 219 K HN 0.465 nan 8.250 nan 0.000 0.524 220 A N 0.898 123.800 122.820 0.138 0.000 2.304 220 A HA 0.145 4.464 4.320 -0.000 0.000 0.271 220 A C 0.788 178.443 177.584 0.118 0.000 1.091 220 A CA -0.305 51.803 52.037 0.119 0.000 0.812 220 A CB 0.641 19.720 19.000 0.132 0.000 1.056 220 A HN 0.096 nan 8.150 nan 0.000 0.489 221 E N 0.170 120.420 120.200 0.083 0.000 2.085 221 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 221 E C -0.088 176.551 176.600 0.066 0.000 0.994 221 E CA 1.838 58.278 56.400 0.067 0.000 0.801 221 E CB 0.163 29.891 29.700 0.046 0.000 0.743 221 E HN 0.624 nan 8.360 nan 0.000 0.453 222 D N -1.756 118.680 120.400 0.060 0.000 2.408 222 D HA 0.158 4.798 4.640 -0.000 0.000 0.261 222 D C -2.172 174.160 176.300 0.053 0.000 1.190 222 D CA -2.258 51.760 54.000 0.030 0.000 0.910 222 D CB 1.160 41.960 40.800 0.001 0.000 1.097 222 D HN -0.194 nan 8.370 nan 0.000 0.522 223 P HA -0.145 nan 4.420 nan 0.000 0.216 223 P C 1.523 178.879 177.300 0.093 0.000 1.150 223 P CA 0.617 63.851 63.100 0.222 0.000 0.837 223 P CB 0.548 32.476 31.700 0.380 0.000 0.786 224 V N 0.121 119.849 119.914 -0.310 0.000 2.307 224 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 224 V C 2.434 178.469 176.094 -0.098 0.000 1.045 224 V CA 1.673 63.657 62.300 -0.526 0.000 1.024 224 V CB -1.021 30.402 31.823 -0.666 0.000 0.651 224 V HN 0.121 nan 8.190 nan 0.000 0.449 225 K N 0.251 120.615 120.400 -0.059 0.000 2.097 225 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 225 K C 2.202 178.830 176.600 0.047 0.000 1.050 225 K CA 1.343 57.627 56.287 -0.005 0.000 0.938 225 K CB -0.245 32.249 32.500 -0.010 0.000 0.718 225 K HN 0.440 nan 8.250 nan 0.000 0.442 226 A N 0.356 123.231 122.820 0.092 0.000 1.898 226 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 226 A C 2.018 179.705 177.584 0.171 0.000 1.181 226 A CA 1.301 53.415 52.037 0.127 0.000 0.620 226 A CB -0.836 18.261 19.000 0.162 0.000 0.819 226 A HN 0.549 nan 8.150 nan 0.000 0.442 227 Y N 0.837 121.222 120.300 0.142 0.000 2.181 227 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 227 Y C 2.158 178.139 175.900 0.134 0.000 1.146 227 Y CA 2.183 60.398 58.100 0.193 0.000 1.164 227 Y CB -0.254 38.441 38.460 0.391 0.000 0.982 227 Y HN 0.255 nan 8.280 nan 0.000 0.515 228 K N -0.147 120.228 120.400 -0.040 0.000 2.097 228 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 228 K C 2.321 178.863 176.600 -0.098 0.000 1.049 228 K CA 1.042 57.255 56.287 -0.124 0.000 0.933 228 K CB -0.317 32.173 32.500 -0.017 0.000 0.717 228 K HN 0.415 nan 8.250 nan 0.000 0.442 229 A N 0.868 123.667 122.820 -0.035 0.000 1.898 229 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 229 A C 2.325 179.902 177.584 -0.011 0.000 1.181 229 A CA 1.143 53.174 52.037 -0.009 0.000 0.620 229 A CB -0.490 18.520 19.000 0.017 0.000 0.819 229 A HN 0.055 nan 8.150 nan 0.000 0.442 230 V N -0.010 119.888 119.914 -0.026 0.000 2.343 230 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 230 V C 2.647 178.730 176.094 -0.018 0.000 1.051 230 V CA 2.255 64.545 62.300 -0.016 0.000 1.036 230 V CB -0.762 31.057 31.823 -0.006 0.000 0.654 230 V HN 0.634 nan 8.190 nan 0.000 0.451 231 R N -0.349 120.058 120.500 -0.155 0.000 2.075 231 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 231 R C 2.303 178.627 176.300 0.041 0.000 1.126 231 R CA 1.499 57.548 56.100 -0.085 0.000 0.963 231 R CB -0.248 29.855 30.300 -0.327 0.000 0.858 231 R HN 0.431 nan 8.270 nan 0.000 0.435 232 L N 0.271 121.489 121.223 -0.008 0.000 2.093 232 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 232 L C 2.489 179.380 176.870 0.035 0.000 1.085 232 L CA 1.360 56.205 54.840 0.008 0.000 0.755 232 L CB -0.320 41.736 42.059 -0.006 0.000 0.904 232 L HN 0.334 nan 8.230 nan 0.000 0.435 233 E N -0.536 119.702 120.200 0.062 0.000 2.152 233 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 233 E C 2.009 178.698 176.600 0.148 0.000 0.983 233 E CA 0.732 57.181 56.400 0.082 0.000 0.818 233 E CB -0.072 29.675 29.700 0.079 0.000 0.758 233 E HN 0.591 nan 8.360 nan 0.000 0.467 234 W N 1.346 122.626 121.300 -0.033 0.000 2.453 234 W HA -0.087 4.573 4.660 -0.000 0.000 0.289 234 W C 1.119 177.626 176.519 -0.019 0.000 1.215 234 W CA 0.789 58.119 57.345 -0.025 0.000 1.297 234 W CB 0.191 29.633 29.460 -0.030 0.000 1.113 234 W HN 0.010 nan 8.180 nan 0.000 0.551 235 E N 0.315 120.451 120.200 -0.106 0.000 2.358 235 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 235 E C 1.044 177.541 176.600 -0.171 0.000 1.010 235 E CA 0.726 56.987 56.400 -0.231 0.000 0.856 235 E CB -0.153 29.485 29.700 -0.104 0.000 0.795 235 E HN 0.298 nan 8.360 nan 0.000 0.504 236 G N 0.000 108.743 108.800 -0.095 0.000 5.446 236 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 236 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925