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 3h6f_1_K DATA FIRST_RESID 9 DATA SEQUENCE PEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAGXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.308 177.300 0.014 0.000 1.155 9 P CA 0.000 63.104 63.100 0.007 0.000 0.800 9 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 10 E N 0.641 120.853 120.200 0.020 0.000 2.285 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 10 E C 1.203 177.821 176.600 0.031 0.000 0.997 10 E CA 0.803 57.221 56.400 0.030 0.000 0.845 10 E CB 0.493 30.210 29.700 0.028 0.000 0.782 10 E HN 0.442 nan 8.360 nan 0.000 0.491 11 Q N 0.332 120.144 119.800 0.019 0.000 2.123 11 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 11 Q C 1.796 177.801 176.000 0.009 0.000 0.966 11 Q CA 1.589 57.401 55.803 0.015 0.000 0.845 11 Q CB -0.191 28.552 28.738 0.008 0.000 0.907 11 Q HN 0.276 nan 8.270 nan 0.000 0.439 12 A N 0.040 122.858 122.820 -0.002 0.000 1.898 12 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 12 A C 2.047 179.612 177.584 -0.032 0.000 1.181 12 A CA 1.542 53.563 52.037 -0.027 0.000 0.620 12 A CB -0.509 18.467 19.000 -0.039 0.000 0.819 12 A HN 0.417 nan 8.150 nan 0.000 0.442 13 M N -1.069 118.539 119.600 0.013 0.000 2.159 13 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 13 M C 2.287 178.675 176.300 0.146 0.000 1.063 13 M CA 1.413 56.766 55.300 0.088 0.000 1.110 13 M CB -0.814 31.864 32.600 0.130 0.000 1.374 13 M HN 0.454 nan 8.290 nan 0.000 0.411 14 R N -0.157 120.399 120.500 0.094 0.000 2.093 14 R HA -0.080 4.260 4.340 -0.000 0.000 0.224 14 R C 1.909 178.252 176.300 0.072 0.000 1.101 14 R CA 0.988 57.146 56.100 0.096 0.000 0.979 14 R CB 0.094 30.432 30.300 0.064 0.000 0.877 14 R HN 0.448 nan 8.270 nan 0.000 0.441 15 E N -0.285 119.935 120.200 0.034 0.000 2.152 15 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 15 E C 2.068 178.665 176.600 -0.005 0.000 0.983 15 E CA 0.775 57.181 56.400 0.009 0.000 0.818 15 E CB 0.130 29.826 29.700 -0.008 0.000 0.758 15 E HN 0.239 nan 8.360 nan 0.000 0.467 16 R N 0.179 120.666 120.500 -0.023 0.000 2.073 16 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 16 R C 2.573 178.919 176.300 0.077 0.000 1.120 16 R CA 1.053 57.109 56.100 -0.073 0.000 0.967 16 R CB -0.232 29.858 30.300 -0.350 0.000 0.862 16 R HN -0.028 nan 8.270 nan 0.000 0.436 17 S N 0.420 116.260 115.700 0.233 0.000 2.399 17 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 17 S C 1.726 176.321 174.600 -0.008 0.000 1.022 17 S CA 1.354 59.730 58.200 0.295 0.000 0.983 17 S CB 0.013 63.459 63.200 0.411 0.000 0.803 17 S HN 0.187 nan 8.310 nan 0.000 0.480 18 E N 1.012 121.220 120.200 0.014 0.000 2.076 18 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 18 E C 1.931 178.493 176.600 -0.064 0.000 0.979 18 E CA 0.635 57.022 56.400 -0.023 0.000 0.807 18 E CB -0.411 29.292 29.700 0.005 0.000 0.761 18 E HN 0.504 nan 8.360 nan 0.000 0.454 19 L N -0.352 120.838 121.223 -0.055 0.000 2.042 19 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 19 L C 2.111 178.926 176.870 -0.091 0.000 1.076 19 L CA 1.577 56.384 54.840 -0.054 0.000 0.749 19 L CB -0.266 41.772 42.059 -0.036 0.000 0.893 19 L HN 0.232 nan 8.230 nan 0.000 0.432 20 A N -0.490 122.226 122.820 -0.173 0.000 1.872 20 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 20 A C 2.402 179.776 177.584 -0.349 0.000 1.187 20 A CA 1.383 53.249 52.037 -0.284 0.000 0.614 20 A CB -0.578 18.125 19.000 -0.496 0.000 0.826 20 A HN 0.411 nan 8.150 nan 0.000 0.442 21 R N -0.021 120.219 120.500 -0.434 0.000 2.096 21 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 21 R C 1.939 178.188 176.300 -0.085 0.000 1.127 21 R CA 1.720 57.685 56.100 -0.226 0.000 0.968 21 R CB -0.185 30.041 30.300 -0.124 0.000 0.861 21 R HN 0.500 nan 8.270 nan 0.000 0.440 22 K N -1.145 119.210 120.400 -0.074 0.000 2.155 22 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 22 K C 1.948 178.536 176.600 -0.019 0.000 1.052 22 K CA 1.111 57.379 56.287 -0.032 0.000 0.948 22 K CB -0.057 32.427 32.500 -0.025 0.000 0.728 22 K HN 0.300 nan 8.250 nan 0.000 0.448 23 G N 1.180 109.963 108.800 -0.029 0.000 2.421 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 23 G C 1.456 176.368 174.900 0.019 0.000 1.143 23 G CA 0.387 45.485 45.100 -0.003 0.000 0.784 23 G HN 0.115 nan 8.290 nan 0.000 0.541 24 I N 1.146 121.724 120.570 0.013 0.000 2.406 24 I HA -0.015 4.155 4.170 -0.000 0.000 0.249 24 I C 3.146 179.286 176.117 0.037 0.000 1.122 24 I CA 0.784 62.109 61.300 0.042 0.000 1.431 24 I CB -0.064 37.969 38.000 0.055 0.000 1.087 24 I HN 0.198 nan 8.210 nan 0.000 0.424 25 A N 0.701 123.534 122.820 0.023 0.000 2.015 25 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 25 A C 2.313 179.911 177.584 0.023 0.000 1.163 25 A CA 1.273 53.323 52.037 0.023 0.000 0.646 25 A CB -0.450 18.560 19.000 0.016 0.000 0.806 25 A HN 0.304 nan 8.150 nan 0.000 0.448 26 R N -0.842 119.672 120.500 0.023 0.000 2.276 26 R HA 0.293 4.633 4.340 -0.000 0.000 0.196 26 R C 0.797 177.118 176.300 0.035 0.000 0.961 26 R CA 0.428 56.543 56.100 0.024 0.000 1.024 26 R CB -0.020 30.291 30.300 0.019 0.000 0.940 26 R HN 0.481 nan 8.270 nan 0.000 0.480 27 A N 0.931 123.779 122.820 0.047 0.000 2.264 27 A HA 0.355 4.674 4.320 -0.000 0.000 0.304 27 A C -0.400 177.217 177.584 0.056 0.000 1.100 27 A CA -0.541 51.535 52.037 0.066 0.000 0.839 27 A CB 0.593 19.653 19.000 0.100 0.000 1.121 27 A HN 0.087 nan 8.150 nan 0.000 0.496 28 K N 0.383 120.821 120.400 0.063 0.000 2.230 28 K HA 0.329 4.649 4.320 -0.000 0.000 0.253 28 K C -0.033 176.591 176.600 0.040 0.000 1.008 28 K CA 0.113 56.429 56.287 0.049 0.000 0.910 28 K CB 0.423 32.955 32.500 0.053 0.000 0.994 28 K HN 0.622 nan 8.250 nan 0.000 0.495 29 S N 0.511 116.229 115.700 0.029 0.000 2.616 29 S HA 0.434 4.904 4.470 -0.000 0.000 0.277 29 S C -0.695 173.916 174.600 0.018 0.000 1.234 29 S CA -0.957 57.255 58.200 0.020 0.000 1.028 29 S CB 1.310 64.521 63.200 0.018 0.000 0.988 29 S HN 0.272 nan 8.310 nan 0.000 0.522 30 V N 2.333 122.254 119.914 0.012 0.000 2.760 30 V HA 0.687 4.807 4.120 -0.000 0.000 0.309 30 V C -0.588 175.533 176.094 0.045 0.000 1.077 30 V CA -0.854 61.460 62.300 0.024 0.000 0.910 30 V CB 1.643 33.456 31.823 -0.016 0.000 1.008 30 V HN 0.771 nan 8.190 nan 0.000 0.424 31 V N 0.978 120.934 119.914 0.070 0.000 2.709 31 V HA 1.051 5.171 4.120 -0.000 0.000 0.308 31 V C -0.269 175.879 176.094 0.090 0.000 1.062 31 V CA -0.725 61.617 62.300 0.070 0.000 0.901 31 V CB 1.690 33.531 31.823 0.030 0.000 1.003 31 V HN 1.342 nan 8.190 nan 0.000 0.425 32 A N 5.774 128.630 122.820 0.061 0.000 2.343 32 A HA 0.953 5.273 4.320 -0.000 0.000 0.308 32 A C -1.024 176.537 177.584 -0.039 0.000 1.092 32 A CA -0.620 51.361 52.037 -0.093 0.000 0.751 32 A CB 1.425 20.287 19.000 -0.230 0.000 1.203 32 A HN 1.980 nan 8.150 nan 0.000 0.452 33 L N 0.117 121.324 121.223 -0.026 0.000 2.401 33 L HA 0.955 5.295 4.340 -0.000 0.000 0.266 33 L C 0.099 177.076 176.870 0.178 0.000 0.991 33 L CA -1.445 53.475 54.840 0.133 0.000 0.818 33 L CB 0.543 42.748 42.059 0.244 0.000 1.321 33 L HN 0.894 nan 8.230 nan 0.000 0.413 34 A N 2.087 125.055 122.820 0.248 0.000 2.445 34 A HA 0.599 4.919 4.320 -0.000 0.000 0.242 34 A C -0.630 177.142 177.584 0.313 0.000 1.075 34 A CA 0.406 52.577 52.037 0.223 0.000 0.777 34 A CB -0.190 18.931 19.000 0.202 0.000 1.013 34 A HN 1.249 nan 8.150 nan 0.000 0.493 35 Y N -2.196 118.137 120.300 0.055 0.000 2.728 35 Y HA 0.620 5.170 4.550 -0.000 0.000 0.330 35 Y C 0.891 176.788 175.900 -0.005 0.000 1.234 35 Y CA -0.362 57.740 58.100 0.002 0.000 1.070 35 Y CB 0.810 39.262 38.460 -0.013 0.000 1.300 35 Y HN 0.705 nan 8.280 nan 0.000 0.467 36 A N 0.807 123.590 122.820 -0.061 0.000 1.940 36 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 36 A C 1.852 179.207 177.584 -0.381 0.000 1.176 36 A CA 1.986 53.933 52.037 -0.151 0.000 0.631 36 A CB -1.598 17.402 19.000 0.001 0.000 0.814 36 A HN 1.264 nan 8.150 nan 0.000 0.446 37 G N -2.297 106.004 108.800 -0.832 0.000 2.985 37 G HA2 0.458 4.418 3.960 -0.000 0.000 0.209 37 G HA3 0.458 4.418 3.960 -0.000 0.000 0.209 37 G C 0.691 175.086 174.900 -0.842 0.000 1.165 37 G CA 0.793 45.482 45.100 -0.685 0.000 0.776 37 G HN 1.468 nan 8.290 nan 0.000 0.541 38 G N -1.358 106.718 108.800 -1.207 0.000 2.288 38 G HA2 0.198 4.158 3.960 -0.000 0.000 0.227 38 G HA3 0.198 4.158 3.960 -0.000 0.000 0.227 38 G C -1.382 173.344 174.900 -0.291 0.000 1.339 38 G CA -0.156 44.639 45.100 -0.508 0.000 1.057 38 G HN 0.508 nan 8.290 nan 0.000 0.470 39 V N 0.761 120.684 119.914 0.014 0.000 2.532 39 V HA 0.737 4.857 4.120 -0.000 0.000 0.295 39 V C -0.205 175.949 176.094 0.099 0.000 1.041 39 V CA -0.511 61.811 62.300 0.037 0.000 0.926 39 V CB 1.437 33.174 31.823 -0.143 0.000 0.992 39 V HN 0.973 nan 8.190 nan 0.000 0.457 40 L N 4.519 125.730 121.223 -0.020 0.000 2.341 40 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 40 L C -1.311 175.419 176.870 -0.233 0.000 1.005 40 L CA 0.076 54.867 54.840 -0.082 0.000 0.818 40 L CB 1.405 43.394 42.059 -0.117 0.000 1.259 40 L HN 0.431 nan 8.230 nan 0.000 0.418 41 F N 4.626 124.609 119.950 0.056 0.000 2.444 41 F HA 0.703 5.230 4.527 -0.000 0.000 0.342 41 F C -0.310 175.505 175.800 0.026 0.000 1.121 41 F CA -0.617 57.417 58.000 0.057 0.000 0.997 41 F CB 2.108 41.167 39.000 0.097 0.000 1.130 41 F HN 0.157 nan 8.300 nan 0.000 0.454 42 V N 2.966 123.000 119.914 0.201 0.000 2.577 42 V HA 0.865 4.985 4.120 -0.000 0.000 0.303 42 V C -0.639 175.515 176.094 0.100 0.000 1.042 42 V CA -0.837 61.529 62.300 0.111 0.000 0.872 42 V CB 1.524 33.376 31.823 0.048 0.000 0.998 42 V HN 0.890 nan 8.190 nan 0.000 0.423 43 A N 3.066 125.936 122.820 0.083 0.000 2.435 43 A HA 0.773 5.093 4.320 -0.000 0.000 0.304 43 A C -0.583 177.031 177.584 0.051 0.000 1.064 43 A CA -0.642 51.432 52.037 0.062 0.000 0.727 43 A CB 1.588 20.625 19.000 0.061 0.000 1.284 43 A HN 0.820 nan 8.150 nan 0.000 0.415 44 E N 1.258 121.484 120.200 0.042 0.000 1.996 44 E HA 0.285 4.635 4.350 -0.000 0.000 0.280 44 E C -0.997 175.631 176.600 0.047 0.000 1.092 44 E CA -0.125 56.297 56.400 0.037 0.000 0.862 44 E CB 0.198 29.916 29.700 0.030 0.000 1.066 44 E HN 0.505 nan 8.360 nan 0.000 0.396 45 N N 5.524 124.252 118.700 0.046 0.000 2.571 45 N HA 0.202 4.942 4.740 -0.000 0.000 0.286 45 N C -2.230 173.299 175.510 0.032 0.000 1.138 45 N CA -1.578 51.503 53.050 0.050 0.000 0.859 45 N CB 1.613 40.144 38.487 0.073 0.000 1.414 45 N HN 0.200 nan 8.380 nan 0.000 0.529 46 P HA -0.030 nan 4.420 nan 0.000 0.225 46 P C 0.277 177.577 177.300 -0.000 0.000 1.156 46 P CA 0.373 63.478 63.100 0.008 0.000 0.787 46 P CB 0.339 32.041 31.700 0.003 0.000 0.802 47 S N 0.002 115.697 115.700 -0.008 0.000 2.564 47 S HA 0.133 4.603 4.470 -0.000 0.000 0.278 47 S C 1.175 175.770 174.600 -0.009 0.000 1.333 47 S CA -0.452 57.732 58.200 -0.027 0.000 1.048 47 S CB 0.533 63.692 63.200 -0.069 0.000 0.900 47 S HN -0.031 nan 8.310 nan 0.000 0.505 48 R N 2.220 122.712 120.500 -0.013 0.000 2.290 48 R HA 0.218 4.558 4.340 -0.000 0.000 0.197 48 R C 1.341 177.644 176.300 0.005 0.000 0.913 48 R CA 0.541 56.643 56.100 0.003 0.000 1.040 48 R CB 0.040 30.341 30.300 0.002 0.000 0.992 48 R HN 0.627 nan 8.270 nan 0.000 0.500 49 S N -0.145 115.542 115.700 -0.022 0.000 2.591 49 S HA 0.233 4.703 4.470 -0.000 0.000 0.235 49 S C 0.294 174.872 174.600 -0.037 0.000 1.074 49 S CA -0.177 58.008 58.200 -0.025 0.000 0.925 49 S CB 0.426 63.596 63.200 -0.050 0.000 0.818 49 S HN 0.107 nan 8.310 nan 0.000 0.535 50 L N 4.333 125.476 121.223 -0.135 0.000 2.363 50 L HA 0.270 4.610 4.340 -0.000 0.000 0.286 50 L C 0.312 177.219 176.870 0.062 0.000 1.106 50 L CA -0.425 54.256 54.840 -0.265 0.000 0.859 50 L CB -0.063 41.542 42.059 -0.756 0.000 1.223 50 L HN 0.372 nan 8.230 nan 0.000 0.446 51 Q N 3.032 123.006 119.800 0.290 0.000 2.288 51 Q HA 0.262 4.602 4.340 -0.000 0.000 0.254 51 Q C -0.252 176.061 176.000 0.521 0.000 0.932 51 Q CA -0.556 55.450 55.803 0.338 0.000 0.902 51 Q CB 1.627 30.527 28.738 0.271 0.000 1.203 51 Q HN 0.504 nan 8.270 nan 0.000 0.415 52 K N 2.264 122.876 120.400 0.354 0.000 2.367 52 K HA 0.305 4.625 4.320 -0.000 0.000 0.195 52 K C -0.040 176.596 176.600 0.059 0.000 1.060 52 K CA 0.149 56.580 56.287 0.239 0.000 1.022 52 K CB 0.640 33.202 32.500 0.102 0.000 0.894 52 K HN 0.589 nan 8.250 nan 0.000 0.540 53 I N 0.313 120.953 120.570 0.117 0.000 2.509 53 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 53 I C -0.447 175.756 176.117 0.142 0.000 1.020 53 I CA -0.671 60.652 61.300 0.037 0.000 1.088 53 I CB 2.140 40.162 38.000 0.037 0.000 1.267 53 I HN -0.153 nan 8.210 nan 0.000 0.430 54 S N 3.550 119.253 115.700 0.005 0.000 2.588 54 S HA 0.302 4.772 4.470 -0.000 0.000 0.269 54 S C -1.386 172.730 174.600 -0.807 0.000 1.157 54 S CA -0.724 57.272 58.200 -0.340 0.000 0.824 54 S CB 1.725 64.840 63.200 -0.140 0.000 1.126 54 S HN 0.673 nan 8.310 nan 0.000 0.464 55 E N 1.774 121.263 120.200 -1.185 0.000 2.313 55 E HA 0.371 4.721 4.350 -0.000 0.000 0.276 55 E C 0.147 176.575 176.600 -0.288 0.000 1.031 55 E CA -0.282 55.620 56.400 -0.830 0.000 0.857 55 E CB 0.668 29.975 29.700 -0.655 0.000 1.040 55 E HN 0.634 nan 8.360 nan 0.000 0.408 56 L N 3.631 124.815 121.223 -0.066 0.000 2.433 56 L HA 0.248 4.588 4.340 -0.000 0.000 0.200 56 L C 0.055 177.042 176.870 0.196 0.000 1.059 56 L CA 0.100 54.976 54.840 0.060 0.000 0.835 56 L CB 0.395 42.550 42.059 0.159 0.000 1.076 56 L HN 0.605 nan 8.230 nan 0.000 0.481 57 Y N -1.047 119.269 120.300 0.027 0.000 2.900 57 Y HA 0.121 4.671 4.550 -0.000 0.000 0.318 57 Y C 0.434 176.372 175.900 0.063 0.000 1.457 57 Y CA -1.020 57.107 58.100 0.045 0.000 1.082 57 Y CB 0.565 39.063 38.460 0.064 0.000 1.419 57 Y HN -0.096 nan 8.280 nan 0.000 0.459 58 D N 0.339 120.681 120.400 -0.096 0.000 2.230 58 D HA -0.192 4.448 4.640 -0.000 0.000 0.189 58 D C 1.127 177.471 176.300 0.074 0.000 1.006 58 D CA 1.965 55.947 54.000 -0.030 0.000 0.853 58 D CB 0.098 40.901 40.800 0.005 0.000 0.959 58 D HN 0.325 nan 8.370 nan 0.000 0.449 59 R N -0.244 120.314 120.500 0.097 0.000 2.472 59 R HA 0.260 4.600 4.340 -0.000 0.000 0.279 59 R C -0.316 176.077 176.300 0.155 0.000 0.953 59 R CA -0.118 56.019 56.100 0.061 0.000 1.088 59 R CB 0.488 30.707 30.300 -0.135 0.000 1.197 59 R HN 0.069 nan 8.270 nan 0.000 0.536 60 V N 0.290 120.334 119.914 0.217 0.000 2.459 60 V HA 0.722 4.842 4.120 -0.000 0.000 0.295 60 V C 0.565 176.826 176.094 0.279 0.000 1.029 60 V CA -0.951 61.503 62.300 0.256 0.000 0.874 60 V CB 1.815 33.786 31.823 0.248 0.000 0.985 60 V HN 0.262 nan 8.190 nan 0.000 0.438 61 G N 2.338 111.353 108.800 0.358 0.000 2.511 61 G HA2 0.748 4.708 3.960 -0.000 0.000 0.318 61 G HA3 0.748 4.708 3.960 -0.000 0.000 0.318 61 G C -1.785 173.304 174.900 0.315 0.000 1.210 61 G CA -0.526 44.791 45.100 0.362 0.000 0.969 61 G HN 0.519 nan 8.290 nan 0.000 0.484 62 F N 0.467 120.340 119.950 -0.127 0.000 2.576 62 F HA 0.772 5.299 4.527 -0.000 0.000 0.313 62 F C -0.295 175.255 175.800 -0.417 0.000 1.078 62 F CA -0.695 57.208 58.000 -0.162 0.000 0.921 62 F CB 2.355 41.292 39.000 -0.105 0.000 1.232 62 F HN 0.788 nan 8.300 nan 0.000 0.459 63 A N 3.549 125.860 122.820 -0.848 0.000 2.517 63 A HA 0.933 5.253 4.320 -0.000 0.000 0.297 63 A C -1.871 175.133 177.584 -0.967 0.000 1.050 63 A CA -0.066 51.543 52.037 -0.712 0.000 0.694 63 A CB 1.173 19.972 19.000 -0.335 0.000 1.277 63 A HN 1.657 nan 8.150 nan 0.000 0.400 64 A N 0.426 122.719 122.820 -0.879 0.000 2.587 64 A HA 1.026 5.346 4.320 -0.000 0.000 0.293 64 A C -0.504 176.568 177.584 -0.852 0.000 1.087 64 A CA -0.042 51.418 52.037 -0.961 0.000 0.692 64 A CB 1.432 19.680 19.000 -1.254 0.000 1.291 64 A HN 2.609 nan 8.150 nan 0.000 0.407 65 A N -0.144 122.348 122.820 -0.547 0.000 2.449 65 A HA 1.008 5.328 4.320 -0.000 0.000 0.302 65 A C 0.273 177.859 177.584 0.004 0.000 1.048 65 A CA 0.282 52.184 52.037 -0.226 0.000 0.708 65 A CB 1.215 20.156 19.000 -0.099 0.000 1.274 65 A HN 2.869 nan 8.150 nan 0.000 0.410 66 G N 0.659 109.597 108.800 0.230 0.000 2.236 66 G HA2 0.151 4.111 3.960 -0.000 0.000 0.231 66 G HA3 0.151 4.111 3.960 -0.000 0.000 0.231 66 G C -0.619 174.498 174.900 0.362 0.000 1.334 66 G CA -0.347 44.919 45.100 0.277 0.000 1.137 66 G HN 0.849 nan 8.290 nan 0.000 0.482 67 K N 0.440 120.958 120.400 0.195 0.000 2.349 67 K HA 0.433 4.753 4.320 -0.000 0.000 0.288 67 K C 1.209 177.662 176.600 -0.245 0.000 1.058 67 K CA -0.304 55.996 56.287 0.021 0.000 0.953 67 K CB 0.263 32.730 32.500 -0.056 0.000 0.997 67 K HN 0.411 nan 8.250 nan 0.000 0.477 68 F N 5.085 124.726 119.950 -0.516 0.000 2.043 68 F HA -0.341 4.186 4.527 -0.000 0.000 0.297 68 F C 1.689 177.003 175.800 -0.810 0.000 1.121 68 F CA 2.673 60.054 58.000 -1.032 0.000 1.199 68 F CB -0.394 38.289 39.000 -0.528 0.000 0.968 68 F HN 0.843 nan 8.300 nan 0.000 0.478 69 N N -0.605 117.858 118.700 -0.395 0.000 2.258 69 N HA -0.229 4.511 4.740 -0.000 0.000 0.187 69 N C 1.439 176.675 175.510 -0.458 0.000 1.012 69 N CA 1.805 54.636 53.050 -0.366 0.000 0.870 69 N CB -0.602 37.796 38.487 -0.148 0.000 0.977 69 N HN 0.546 nan 8.380 nan 0.000 0.434 70 E N -0.199 119.682 120.200 -0.532 0.000 2.060 70 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 70 E C 1.500 177.938 176.600 -0.271 0.000 0.974 70 E CA 1.076 57.092 56.400 -0.641 0.000 0.808 70 E CB -0.182 28.960 29.700 -0.930 0.000 0.768 70 E HN 0.680 nan 8.360 nan 0.000 0.453 71 F N 0.739 120.567 119.950 -0.202 0.000 2.456 71 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 71 F C 1.574 177.310 175.800 -0.107 0.000 1.104 71 F CA 0.690 58.663 58.000 -0.046 0.000 1.435 71 F CB -0.413 38.606 39.000 0.032 0.000 1.078 71 F HN -0.144 nan 8.300 nan 0.000 0.546 72 D N 0.743 120.891 120.400 -0.421 0.000 2.183 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.203 72 D C 1.964 178.141 176.300 -0.204 0.000 0.969 72 D CA 1.198 54.942 54.000 -0.426 0.000 0.842 72 D CB -0.265 39.961 40.800 -0.957 0.000 0.957 72 D HN 0.274 nan 8.370 nan 0.000 0.484 73 N N -0.638 117.972 118.700 -0.150 0.000 2.188 73 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 73 N C 1.643 177.201 175.510 0.079 0.000 1.018 73 N CA 0.891 53.932 53.050 -0.014 0.000 0.858 73 N CB -0.051 38.466 38.487 0.050 0.000 0.989 73 N HN 0.220 nan 8.380 nan 0.000 0.426 74 L N -0.381 120.931 121.223 0.149 0.000 2.179 74 L HA 0.041 4.380 4.340 -0.000 0.000 0.208 74 L C 2.571 179.511 176.870 0.115 0.000 1.096 74 L CA 0.482 55.468 54.840 0.243 0.000 0.779 74 L CB -0.331 41.908 42.059 0.301 0.000 0.922 74 L HN 0.213 nan 8.230 nan 0.000 0.443 75 R N 0.558 120.943 120.500 -0.193 0.000 2.081 75 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 75 R C 2.455 178.600 176.300 -0.257 0.000 1.131 75 R CA 1.349 57.075 56.100 -0.624 0.000 0.960 75 R CB -0.008 29.907 30.300 -0.641 0.000 0.856 75 R HN 0.263 nan 8.270 nan 0.000 0.436 76 R N -0.829 119.595 120.500 -0.127 0.000 2.075 76 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 76 R C 2.330 178.624 176.300 -0.011 0.000 1.126 76 R CA 1.314 57.377 56.100 -0.061 0.000 0.963 76 R CB -0.425 29.850 30.300 -0.041 0.000 0.858 76 R HN 0.363 nan 8.270 nan 0.000 0.435 77 G N -0.121 108.695 108.800 0.027 0.000 2.443 77 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 77 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 77 G C 1.403 176.326 174.900 0.038 0.000 1.131 77 G CA 0.745 45.875 45.100 0.050 0.000 0.775 77 G HN 0.449 nan 8.290 nan 0.000 0.547 78 G N 0.896 109.713 108.800 0.028 0.000 2.403 78 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 78 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 78 G C 1.717 176.640 174.900 0.037 0.000 1.154 78 G CA 0.502 45.573 45.100 -0.047 0.000 0.784 78 G HN 0.420 nan 8.290 nan 0.000 0.538 79 I N 0.286 120.866 120.570 0.016 0.000 2.315 79 I HA -0.160 4.009 4.170 -0.000 0.000 0.248 79 I C 2.794 178.945 176.117 0.058 0.000 1.117 79 I CA 1.267 62.589 61.300 0.038 0.000 1.404 79 I CB -0.039 37.953 38.000 -0.013 0.000 1.071 79 I HN 0.197 nan 8.210 nan 0.000 0.419 80 Q N 0.925 120.755 119.800 0.049 0.000 2.050 80 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 80 Q C 2.086 178.119 176.000 0.055 0.000 0.980 80 Q CA 2.006 57.837 55.803 0.046 0.000 0.840 80 Q CB -0.463 28.303 28.738 0.047 0.000 0.898 80 Q HN 0.465 nan 8.270 nan 0.000 0.424 81 F N 0.249 120.162 119.950 -0.062 0.000 2.113 81 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 81 F C 1.982 177.730 175.800 -0.088 0.000 1.103 81 F CA 1.612 59.563 58.000 -0.082 0.000 1.248 81 F CB -0.750 38.163 39.000 -0.145 0.000 0.999 81 F HN 0.161 nan 8.300 nan 0.000 0.475 82 A N -0.015 122.791 122.820 -0.024 0.000 1.908 82 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 82 A C 1.927 179.375 177.584 -0.227 0.000 1.181 82 A CA 2.164 54.080 52.037 -0.202 0.000 0.627 82 A CB -1.057 17.917 19.000 -0.044 0.000 0.818 82 A HN 0.461 nan 8.150 nan 0.000 0.445 83 D N -0.967 119.447 120.400 0.023 0.000 2.183 83 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 83 D C 2.000 178.329 176.300 0.047 0.000 0.969 83 D CA 1.641 55.723 54.000 0.138 0.000 0.842 83 D CB -0.489 40.382 40.800 0.118 0.000 0.957 83 D HN 0.401 nan 8.370 nan 0.000 0.484 84 T N 0.783 115.299 114.554 -0.065 0.000 2.777 84 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 84 T C 1.929 176.578 174.700 -0.084 0.000 1.040 84 T CA 0.670 62.732 62.100 -0.064 0.000 1.141 84 T CB 0.200 68.996 68.868 -0.121 0.000 0.868 84 T HN 0.016 nan 8.240 nan 0.000 0.444 85 R N 0.825 121.167 120.500 -0.263 0.000 2.075 85 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 85 R C 2.820 179.113 176.300 -0.011 0.000 1.126 85 R CA 1.400 57.389 56.100 -0.185 0.000 0.963 85 R CB -1.270 28.748 30.300 -0.470 0.000 0.858 85 R HN 0.484 nan 8.270 nan 0.000 0.435 86 G N -0.573 108.186 108.800 -0.069 0.000 2.422 86 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 86 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 86 G C 1.363 176.357 174.900 0.156 0.000 1.140 86 G CA 0.400 45.547 45.100 0.078 0.000 0.775 86 G HN 0.345 nan 8.290 nan 0.000 0.545 87 Y N 1.532 121.839 120.300 0.011 0.000 2.314 87 Y HA 0.327 4.877 4.550 -0.000 0.000 0.294 87 Y C 2.743 178.590 175.900 -0.089 0.000 1.119 87 Y CA 0.822 58.911 58.100 -0.017 0.000 1.179 87 Y CB -0.113 38.334 38.460 -0.023 0.000 1.025 87 Y HN 0.201 nan 8.280 nan 0.000 0.541 88 A N -1.397 121.315 122.820 -0.179 0.000 2.016 88 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 88 A C 0.938 178.083 177.584 -0.732 0.000 1.162 88 A CA 1.190 52.949 52.037 -0.465 0.000 0.662 88 A CB -0.530 18.212 19.000 -0.431 0.000 0.812 88 A HN 0.546 nan 8.150 nan 0.000 0.450 89 Y N -0.253 119.972 120.300 -0.125 0.000 2.941 89 Y HA 0.393 4.943 4.550 -0.000 0.000 0.133 89 Y C -0.112 175.742 175.900 -0.078 0.000 0.874 89 Y CA -0.077 57.964 58.100 -0.098 0.000 1.843 89 Y CB 0.085 38.492 38.460 -0.087 0.000 1.233 89 Y HN 0.373 nan 8.280 nan 0.000 0.325 90 D N -2.021 118.467 120.400 0.147 0.000 2.596 90 D HA 0.340 4.980 4.640 -0.000 0.000 0.262 90 D C -0.121 176.254 176.300 0.125 0.000 1.210 90 D CA -0.826 53.229 54.000 0.092 0.000 0.873 90 D CB 1.068 41.910 40.800 0.069 0.000 1.408 90 D HN 0.014 nan 8.370 nan 0.000 0.441 91 R N -0.537 120.065 120.500 0.170 0.000 2.148 91 R HA 0.007 4.347 4.340 -0.000 0.000 0.227 91 R C 1.777 178.243 176.300 0.278 0.000 1.103 91 R CA 0.716 57.001 56.100 0.307 0.000 0.983 91 R CB -0.097 30.396 30.300 0.323 0.000 0.874 91 R HN 0.395 nan 8.270 nan 0.000 0.451 92 R N 0.929 121.526 120.500 0.162 0.000 2.307 92 R HA -0.104 4.236 4.340 -0.000 0.000 0.199 92 R C 1.266 177.618 176.300 0.087 0.000 1.000 92 R CA 1.006 57.183 56.100 0.128 0.000 1.023 92 R CB 0.027 30.323 30.300 -0.005 0.000 0.908 92 R HN 0.120 nan 8.270 nan 0.000 0.473 93 D N -0.590 119.834 120.400 0.041 0.000 2.183 93 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 93 D C -0.110 176.153 176.300 -0.060 0.000 0.969 93 D CA 0.557 54.538 54.000 -0.031 0.000 0.842 93 D CB 0.325 41.090 40.800 -0.057 0.000 0.957 93 D HN -0.062 nan 8.370 nan 0.000 0.484 94 V N 1.856 121.710 119.914 -0.100 0.000 2.415 94 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 94 V C 0.631 176.724 176.094 -0.002 0.000 1.042 94 V CA 0.238 62.435 62.300 -0.171 0.000 1.000 94 V CB 0.259 31.712 31.823 -0.616 0.000 1.015 94 V HN 0.326 nan 8.190 nan 0.000 0.478 95 T N 1.496 116.061 114.554 0.018 0.000 2.926 95 T HA 0.597 4.947 4.350 -0.000 0.000 0.289 95 T C 1.265 175.997 174.700 0.053 0.000 1.054 95 T CA -0.011 62.130 62.100 0.068 0.000 1.015 95 T CB 1.853 70.756 68.868 0.058 0.000 1.167 95 T HN 0.505 nan 8.240 nan 0.000 0.526 96 G N -0.191 108.668 108.800 0.098 0.000 2.402 96 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 96 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 96 G C 1.475 176.253 174.900 -0.202 0.000 1.162 96 G CA 0.515 45.673 45.100 0.098 0.000 0.777 96 G HN 0.803 nan 8.290 nan 0.000 0.539 97 R N 0.037 120.389 120.500 -0.246 0.000 2.091 97 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 97 R C 2.571 178.689 176.300 -0.303 0.000 1.136 97 R CA 1.879 57.707 56.100 -0.454 0.000 0.959 97 R CB -0.330 29.880 30.300 -0.151 0.000 0.856 97 R HN 0.503 nan 8.270 nan 0.000 0.437 98 Q N 0.237 119.945 119.800 -0.154 0.000 2.046 98 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 98 Q C 2.223 178.127 176.000 -0.161 0.000 0.975 98 Q CA 1.454 57.195 55.803 -0.103 0.000 0.836 98 Q CB -0.000 28.734 28.738 -0.006 0.000 0.896 98 Q HN 0.379 nan 8.270 nan 0.000 0.428 99 L N -0.090 121.052 121.223 -0.135 0.000 2.093 99 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 99 L C 2.452 179.190 176.870 -0.220 0.000 1.085 99 L CA 0.944 55.657 54.840 -0.212 0.000 0.755 99 L CB -0.411 41.623 42.059 -0.040 0.000 0.904 99 L HN 0.266 nan 8.230 nan 0.000 0.435 100 A N -0.185 122.544 122.820 -0.150 0.000 1.930 100 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 100 A C 2.142 179.650 177.584 -0.126 0.000 1.175 100 A CA 1.809 53.787 52.037 -0.098 0.000 0.627 100 A CB -0.590 18.160 19.000 -0.417 0.000 0.815 100 A HN 0.427 nan 8.150 nan 0.000 0.443 101 N N 0.330 118.899 118.700 -0.218 0.000 2.188 101 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 101 N C 1.626 177.008 175.510 -0.213 0.000 1.018 101 N CA 1.701 54.639 53.050 -0.187 0.000 0.858 101 N CB -0.272 38.103 38.487 -0.186 0.000 0.989 101 N HN 0.207 nan 8.380 nan 0.000 0.426 102 V N 0.374 120.076 119.914 -0.353 0.000 2.427 102 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 102 V C 1.768 177.661 176.094 -0.336 0.000 1.051 102 V CA 1.179 63.172 62.300 -0.511 0.000 1.048 102 V CB -0.728 30.480 31.823 -1.025 0.000 0.666 102 V HN 0.233 nan 8.190 nan 0.000 0.456 103 Y N 0.665 120.859 120.300 -0.176 0.000 2.242 103 Y HA -0.036 4.514 4.550 -0.000 0.000 0.291 103 Y C 2.505 178.357 175.900 -0.080 0.000 1.137 103 Y CA 0.730 58.780 58.100 -0.084 0.000 1.181 103 Y CB -1.013 37.442 38.460 -0.008 0.000 0.989 103 Y HN 0.190 nan 8.280 nan 0.000 0.527 104 A N -0.566 122.288 122.820 0.057 0.000 1.930 104 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 104 A C 2.140 179.701 177.584 -0.039 0.000 1.175 104 A CA 1.786 53.816 52.037 -0.011 0.000 0.627 104 A CB -0.608 18.365 19.000 -0.044 0.000 0.815 104 A HN 0.402 nan 8.150 nan 0.000 0.443 105 Q N -0.490 119.270 119.800 -0.066 0.000 2.079 105 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 105 Q C 2.097 178.063 176.000 -0.056 0.000 0.974 105 Q CA 2.385 58.144 55.803 -0.075 0.000 0.840 105 Q CB -0.513 28.154 28.738 -0.118 0.000 0.898 105 Q HN 0.625 nan 8.270 nan 0.000 0.430 106 T N 0.509 115.033 114.554 -0.051 0.000 2.701 106 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 106 T C 1.726 176.403 174.700 -0.039 0.000 1.040 106 T CA 1.223 63.300 62.100 -0.038 0.000 1.147 106 T CB -0.304 68.565 68.868 0.001 0.000 0.865 106 T HN 0.193 nan 8.240 nan 0.000 0.426 107 L N 0.797 122.020 121.223 -0.000 0.000 2.083 107 L HA -0.000 4.340 4.340 -0.000 0.000 0.209 107 L C 2.984 179.870 176.870 0.027 0.000 1.083 107 L CA 1.240 56.082 54.840 0.003 0.000 0.752 107 L CB -0.878 41.204 42.059 0.037 0.000 0.899 107 L HN 0.388 nan 8.230 nan 0.000 0.433 108 G N -1.050 107.751 108.800 0.002 0.000 2.408 108 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 108 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 108 G C 1.572 176.518 174.900 0.077 0.000 1.150 108 G CA 1.186 46.301 45.100 0.024 0.000 0.776 108 G HN 0.277 nan 8.290 nan 0.000 0.542 109 T N 1.099 115.668 114.554 0.024 0.000 2.857 109 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 109 T C 2.379 177.085 174.700 0.010 0.000 1.048 109 T CA 0.570 62.677 62.100 0.013 0.000 1.139 109 T CB -0.052 68.804 68.868 -0.021 0.000 0.874 109 T HN 0.237 nan 8.240 nan 0.000 0.455 110 I N 0.313 120.870 120.570 -0.022 0.000 2.252 110 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 110 I C 2.069 178.216 176.117 0.049 0.000 1.102 110 I CA 1.202 62.459 61.300 -0.071 0.000 1.385 110 I CB -0.335 37.488 38.000 -0.296 0.000 1.064 110 I HN 0.138 nan 8.210 nan 0.000 0.414 111 F N 1.328 121.265 119.950 -0.022 0.000 2.202 111 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 111 F C 2.366 178.181 175.800 0.025 0.000 1.082 111 F CA 1.827 59.849 58.000 0.036 0.000 1.313 111 F CB -0.235 38.804 39.000 0.064 0.000 1.024 111 F HN -0.043 nan 8.300 nan 0.000 0.495 112 T N -1.170 113.451 114.554 0.112 0.000 2.925 112 T HA -0.032 4.318 4.350 -0.000 0.000 0.245 112 T C 1.590 176.277 174.700 -0.021 0.000 1.025 112 T CA 1.146 63.265 62.100 0.032 0.000 1.149 112 T CB -0.019 68.903 68.868 0.091 0.000 0.866 112 T HN 0.032 nan 8.240 nan 0.000 0.437 113 E N 0.974 121.170 120.200 -0.008 0.000 2.102 113 E HA 0.163 4.512 4.350 -0.000 0.000 0.190 113 E C 0.983 177.569 176.600 -0.024 0.000 0.971 113 E CA 0.458 56.848 56.400 -0.017 0.000 0.821 113 E CB 0.149 29.843 29.700 -0.010 0.000 0.777 113 E HN 0.425 nan 8.360 nan 0.000 0.460 114 Q N -0.471 119.313 119.800 -0.026 0.000 2.340 114 Q HA 0.274 4.614 4.340 -0.000 0.000 0.249 114 Q C 0.903 176.891 176.000 -0.021 0.000 0.957 114 Q CA 0.110 55.905 55.803 -0.015 0.000 0.882 114 Q CB 1.459 30.194 28.738 -0.006 0.000 1.235 114 Q HN 0.236 nan 8.270 nan 0.000 0.439 115 A N 3.490 126.307 122.820 -0.005 0.000 1.883 115 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 115 A C 0.810 178.386 177.584 -0.013 0.000 1.186 115 A CA 1.490 53.520 52.037 -0.013 0.000 0.624 115 A CB 0.064 19.065 19.000 0.001 0.000 0.822 115 A HN 0.578 nan 8.150 nan 0.000 0.444 116 K N 0.518 120.934 120.400 0.026 0.000 2.323 116 K HA 0.380 4.700 4.320 -0.000 0.000 0.259 116 K C -2.880 173.786 176.600 0.110 0.000 0.947 116 K CA -2.485 53.829 56.287 0.045 0.000 0.819 116 K CB 1.670 34.205 32.500 0.058 0.000 1.109 116 K HN 0.119 nan 8.250 nan 0.000 0.429 117 P HA 0.002 nan 4.420 nan 0.000 0.273 117 P C -0.908 176.613 177.300 0.368 0.000 1.250 117 P CA -0.257 62.972 63.100 0.214 0.000 0.793 117 P CB 0.422 32.257 31.700 0.225 0.000 1.011 118 Y N 0.157 120.558 120.300 0.169 0.000 2.359 118 Y HA 0.112 4.662 4.550 -0.000 0.000 0.334 118 Y C 1.219 177.205 175.900 0.144 0.000 1.058 118 Y CA -0.421 57.762 58.100 0.138 0.000 1.244 118 Y CB 0.061 38.606 38.460 0.142 0.000 1.187 118 Y HN 0.356 nan 8.280 nan 0.000 0.510 119 E N 3.507 123.809 120.200 0.169 0.000 2.148 119 E HA 0.301 4.651 4.350 -0.000 0.000 0.308 119 E C -0.697 175.991 176.600 0.145 0.000 1.278 119 E CA -0.266 56.197 56.400 0.106 0.000 1.368 119 E CB -0.064 29.661 29.700 0.041 0.000 1.229 119 E HN 0.386 nan 8.360 nan 0.000 0.494 120 V N -1.876 118.166 119.914 0.214 0.000 3.114 120 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 120 V C -0.757 175.433 176.094 0.160 0.000 1.168 120 V CA -1.079 61.340 62.300 0.200 0.000 1.015 120 V CB 2.458 34.430 31.823 0.247 0.000 1.050 120 V HN 0.232 nan 8.190 nan 0.000 0.433 121 E N 1.633 121.861 120.200 0.048 0.000 2.260 121 E HA 0.687 5.037 4.350 -0.000 0.000 0.266 121 E C -1.719 174.789 176.600 -0.153 0.000 0.887 121 E CA -0.664 55.732 56.400 -0.007 0.000 0.777 121 E CB 2.060 31.770 29.700 0.018 0.000 1.205 121 E HN 0.814 nan 8.360 nan 0.000 0.414 122 L N 2.339 123.449 121.223 -0.188 0.000 2.330 122 L HA 0.691 5.031 4.340 -0.000 0.000 0.271 122 L C -0.563 176.155 176.870 -0.253 0.000 1.013 122 L CA -1.192 53.430 54.840 -0.364 0.000 0.816 122 L CB 1.926 43.725 42.059 -0.433 0.000 1.287 122 L HN 0.539 nan 8.230 nan 0.000 0.435 123 C N 2.332 121.437 119.300 -0.325 0.000 2.397 123 C HA 0.728 5.188 4.460 -0.000 0.000 0.325 123 C C -0.494 174.500 174.990 0.007 0.000 1.201 123 C CA -0.331 58.639 59.018 -0.080 0.000 1.377 123 C CB 1.022 28.777 27.740 0.025 0.000 2.038 123 C HN 0.559 nan 8.230 nan 0.000 0.457 124 V N 5.899 125.927 119.914 0.190 0.000 2.384 124 V HA 0.801 4.921 4.120 -0.000 0.000 0.287 124 V C 0.503 176.833 176.094 0.393 0.000 1.020 124 V CA -0.022 62.472 62.300 0.324 0.000 0.850 124 V CB 1.319 33.350 31.823 0.347 0.000 0.987 124 V HN 1.123 nan 8.190 nan 0.000 0.436 125 A N 4.269 127.337 122.820 0.414 0.000 2.365 125 A HA 0.876 5.196 4.320 -0.000 0.000 0.318 125 A C -0.625 177.145 177.584 0.310 0.000 1.091 125 A CA -0.609 51.632 52.037 0.340 0.000 0.763 125 A CB 1.585 20.773 19.000 0.313 0.000 1.248 125 A HN 0.798 nan 8.150 nan 0.000 0.442 126 E N 1.140 121.478 120.200 0.231 0.000 2.256 126 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 126 E C -0.972 175.696 176.600 0.113 0.000 0.877 126 E CA -0.675 55.837 56.400 0.187 0.000 0.757 126 E CB 1.994 31.816 29.700 0.203 0.000 1.183 126 E HN 0.753 nan 8.360 nan 0.000 0.418 127 V N 0.484 120.448 119.914 0.083 0.000 3.193 127 V HA 0.906 5.026 4.120 -0.000 0.000 0.320 127 V C 0.240 176.341 176.094 0.011 0.000 1.112 127 V CA -0.626 61.697 62.300 0.038 0.000 1.026 127 V CB 1.167 33.010 31.823 0.032 0.000 1.128 127 V HN 0.793 nan 8.190 nan 0.000 0.452 128 A N 0.255 123.086 122.820 0.017 0.000 2.366 128 A HA 0.413 4.733 4.320 -0.000 0.000 0.249 128 A C 0.352 177.956 177.584 0.034 0.000 1.084 128 A CA -0.332 51.733 52.037 0.046 0.000 0.794 128 A CB -0.379 18.652 19.000 0.051 0.000 1.034 128 A HN 0.996 nan 8.150 nan 0.000 0.491 129 H N -0.651 118.472 119.070 0.088 0.000 2.671 129 H HA 0.067 4.623 4.556 -0.000 0.000 0.372 129 H C -0.554 174.853 175.328 0.133 0.000 1.227 129 H CA 0.500 56.620 56.048 0.120 0.000 1.426 129 H CB 0.384 30.210 29.762 0.108 0.000 1.480 129 H HN 0.665 nan 8.280 nan 0.000 0.611 130 Y N 0.486 120.881 120.300 0.158 0.000 2.805 130 Y HA 0.012 4.562 4.550 -0.000 0.000 0.331 130 Y C 1.348 177.297 175.900 0.081 0.000 1.241 130 Y CA 1.241 59.397 58.100 0.093 0.000 1.546 130 Y CB -0.150 38.358 38.460 0.079 0.000 1.248 130 Y HN 0.956 nan 8.280 nan 0.000 0.559 131 G N 3.808 112.302 108.800 -0.509 0.000 2.148 131 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 131 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 131 G C -0.009 174.801 174.900 -0.151 0.000 0.981 131 G CA 0.277 45.130 45.100 -0.410 0.000 0.670 131 G HN 0.622 nan 8.290 nan 0.000 0.528 132 E N -0.122 120.042 120.200 -0.061 0.000 2.221 132 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 132 E C -0.526 176.069 176.600 -0.008 0.000 0.933 132 E CA -0.529 55.867 56.400 -0.006 0.000 0.809 132 E CB 1.279 31.015 29.700 0.060 0.000 1.190 132 E HN 0.099 nan 8.360 nan 0.000 0.406 133 T N 2.674 117.226 114.554 -0.004 0.000 2.770 133 T HA 0.392 4.741 4.350 -0.000 0.000 0.297 133 T C -0.473 174.233 174.700 0.009 0.000 0.997 133 T CA -0.516 61.581 62.100 -0.006 0.000 0.949 133 T CB 0.417 69.277 68.868 -0.013 0.000 0.941 133 T HN 0.279 nan 8.240 nan 0.000 0.457 134 K N 2.414 122.821 120.400 0.012 0.000 2.561 134 K HA 0.421 4.741 4.320 -0.000 0.000 0.254 134 K C -0.957 175.648 176.600 0.008 0.000 0.942 134 K CA -0.915 55.384 56.287 0.020 0.000 0.818 134 K CB 1.992 34.520 32.500 0.047 0.000 1.306 134 K HN 0.426 nan 8.250 nan 0.000 0.435 135 R N 3.974 124.476 120.500 0.003 0.000 2.401 135 R HA 0.230 4.570 4.340 -0.000 0.000 0.299 135 R C -2.331 173.963 176.300 -0.009 0.000 1.064 135 R CA -0.859 55.237 56.100 -0.006 0.000 1.000 135 R CB 0.439 30.733 30.300 -0.011 0.000 0.973 135 R HN 0.325 nan 8.270 nan 0.000 0.438 136 P HA -0.041 nan 4.420 nan 0.000 0.265 136 P C -1.161 176.112 177.300 -0.044 0.000 1.187 136 P CA 0.403 63.494 63.100 -0.014 0.000 0.766 136 P CB 0.597 32.285 31.700 -0.020 0.000 0.820 137 E N 1.913 122.092 120.200 -0.035 0.000 2.171 137 E HA 0.486 4.836 4.350 -0.000 0.000 0.271 137 E C -0.964 175.524 176.600 -0.187 0.000 0.916 137 E CA -0.610 55.700 56.400 -0.150 0.000 0.774 137 E CB 0.964 30.632 29.700 -0.052 0.000 1.128 137 E HN 0.229 nan 8.360 nan 0.000 0.403 138 L N 3.369 124.361 121.223 -0.384 0.000 2.381 138 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 138 L C -1.347 175.243 176.870 -0.465 0.000 0.988 138 L CA -0.512 54.173 54.840 -0.260 0.000 0.824 138 L CB 0.851 42.814 42.059 -0.159 0.000 1.263 138 L HN 0.493 nan 8.230 nan 0.000 0.410 139 Y N 1.733 122.040 120.300 0.012 0.000 2.409 139 Y HA 0.635 5.185 4.550 -0.000 0.000 0.343 139 Y C -0.030 175.861 175.900 -0.016 0.000 0.973 139 Y CA -0.744 57.354 58.100 -0.004 0.000 1.064 139 Y CB 1.997 40.471 38.460 0.024 0.000 1.207 139 Y HN 0.433 nan 8.280 nan 0.000 0.452 140 R N 3.552 124.109 120.500 0.095 0.000 2.343 140 R HA 0.678 5.018 4.340 -0.000 0.000 0.320 140 R C -1.951 174.359 176.300 0.016 0.000 0.956 140 R CA -0.647 55.465 56.100 0.021 0.000 0.836 140 R CB 0.537 30.821 30.300 -0.027 0.000 1.151 140 R HN 0.725 nan 8.270 nan 0.000 0.450 141 I N 3.779 124.342 120.570 -0.012 0.000 2.406 141 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 141 I C 0.433 176.508 176.117 -0.071 0.000 0.999 141 I CA -0.347 60.934 61.300 -0.032 0.000 1.124 141 I CB 2.071 40.073 38.000 0.003 0.000 1.289 141 I HN 0.649 nan 8.210 nan 0.000 0.441 142 T N 1.303 115.779 114.554 -0.130 0.000 2.936 142 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 142 T C 1.241 175.812 174.700 -0.215 0.000 1.003 142 T CA -0.466 61.519 62.100 -0.191 0.000 1.005 142 T CB 0.634 69.272 68.868 -0.382 0.000 1.097 142 T HN 0.593 nan 8.240 nan 0.000 0.532 143 Y N 0.667 120.943 120.300 -0.041 0.000 2.283 143 Y HA -0.166 4.384 4.550 -0.000 0.000 0.285 143 Y C 1.656 177.466 175.900 -0.149 0.000 1.176 143 Y CA 1.630 59.729 58.100 -0.002 0.000 1.229 143 Y CB -1.110 37.399 38.460 0.081 0.000 0.975 143 Y HN 0.680 nan 8.280 nan 0.000 0.537 144 D N -1.056 118.920 120.400 -0.706 0.000 2.360 144 D HA 0.177 4.817 4.640 -0.000 0.000 0.210 144 D C 1.741 177.757 176.300 -0.475 0.000 1.047 144 D CA 0.628 54.055 54.000 -0.956 0.000 0.854 144 D CB 0.091 40.100 40.800 -1.319 0.000 0.936 144 D HN 0.554 nan 8.370 nan 0.000 0.514 145 G N -0.094 108.521 108.800 -0.308 0.000 2.148 145 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.203 145 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.203 145 G C 0.028 174.827 174.900 -0.169 0.000 0.993 145 G CA 0.040 45.036 45.100 -0.173 0.000 0.661 145 G HN 0.342 nan 8.290 nan 0.000 0.518 146 S N 0.066 115.628 115.700 -0.231 0.000 2.523 146 S HA 0.628 5.098 4.470 -0.000 0.000 0.275 146 S C 0.169 174.698 174.600 -0.118 0.000 1.281 146 S CA -0.135 57.958 58.200 -0.179 0.000 1.050 146 S CB 1.641 64.707 63.200 -0.225 0.000 0.937 146 S HN 0.694 nan 8.310 nan 0.000 0.492 147 I N 2.672 123.201 120.570 -0.069 0.000 2.406 147 I HA 0.706 4.876 4.170 -0.000 0.000 0.290 147 I C -0.710 175.410 176.117 0.004 0.000 0.999 147 I CA -0.690 60.603 61.300 -0.013 0.000 1.124 147 I CB 1.098 39.100 38.000 0.004 0.000 1.289 147 I HN 0.664 nan 8.210 nan 0.000 0.441 148 A N 5.548 128.380 122.820 0.021 0.000 2.356 148 A HA 0.425 4.745 4.320 -0.000 0.000 0.310 148 A C -1.239 176.337 177.584 -0.015 0.000 1.075 148 A CA -0.596 51.434 52.037 -0.012 0.000 0.746 148 A CB 1.198 20.163 19.000 -0.057 0.000 1.221 148 A HN 0.687 nan 8.150 nan 0.000 0.443 149 D N 2.352 122.718 120.400 -0.057 0.000 2.393 149 D HA 0.216 4.855 4.640 -0.000 0.000 0.232 149 D C -0.474 175.676 176.300 -0.251 0.000 1.192 149 D CA 0.182 54.064 54.000 -0.196 0.000 0.882 149 D CB 0.618 41.334 40.800 -0.140 0.000 1.038 149 D HN 0.389 nan 8.370 nan 0.000 0.499 150 E N 4.126 124.143 120.200 -0.305 0.000 2.200 150 E HA 0.210 4.560 4.350 -0.000 0.000 0.283 150 E C -1.669 174.704 176.600 -0.378 0.000 1.015 150 E CA -1.846 54.356 56.400 -0.330 0.000 0.819 150 E CB 1.614 31.129 29.700 -0.309 0.000 1.081 150 E HN 0.322 nan 8.360 nan 0.000 0.397 151 P HA 0.042 nan 4.420 nan 0.000 0.224 151 P C 0.528 177.518 177.300 -0.516 0.000 1.157 151 P CA 1.072 63.863 63.100 -0.515 0.000 0.799 151 P CB 0.401 31.701 31.700 -0.667 0.000 0.809 152 H N -2.394 116.497 119.070 -0.298 0.000 2.426 152 H HA 0.304 4.860 4.556 -0.000 0.000 0.286 152 H C 0.320 175.498 175.328 -0.251 0.000 0.990 152 H CA -0.058 55.821 56.048 -0.281 0.000 1.237 152 H CB 0.300 29.801 29.762 -0.435 0.000 1.466 152 H HN 0.073 nan 8.280 nan 0.000 0.525 153 F N -1.100 118.734 119.950 -0.192 0.000 2.668 153 F HA 0.669 5.196 4.527 -0.000 0.000 0.309 153 F C -1.780 173.945 175.800 -0.125 0.000 1.117 153 F CA -1.528 56.366 58.000 -0.178 0.000 0.951 153 F CB 1.251 40.102 39.000 -0.248 0.000 1.323 153 F HN -0.314 nan 8.300 nan 0.000 0.451 154 V N 2.004 121.997 119.914 0.131 0.000 2.709 154 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 154 V C -1.070 175.102 176.094 0.131 0.000 1.062 154 V CA -0.837 61.504 62.300 0.069 0.000 0.901 154 V CB 1.837 33.667 31.823 0.013 0.000 1.003 154 V HN 0.801 nan 8.190 nan 0.000 0.425 155 V N 5.576 125.559 119.914 0.116 0.000 2.483 155 V HA 0.620 4.740 4.120 -0.000 0.000 0.297 155 V C -0.364 175.757 176.094 0.045 0.000 1.027 155 V CA -0.348 62.003 62.300 0.085 0.000 0.855 155 V CB 1.700 33.582 31.823 0.099 0.000 0.995 155 V HN 0.889 nan 8.190 nan 0.000 0.424 156 M N 3.001 122.614 119.600 0.023 0.000 2.457 156 M HA 0.813 5.293 4.480 -0.000 0.000 0.300 156 M C 0.296 176.598 176.300 0.005 0.000 1.141 156 M CA -0.259 55.043 55.300 0.003 0.000 0.901 156 M CB 2.403 34.980 32.600 -0.039 0.000 1.687 156 M HN 0.945 nan 8.290 nan 0.000 0.449 157 G N 1.019 109.830 108.800 0.017 0.000 2.731 157 G HA2 0.300 4.260 3.960 -0.000 0.000 0.686 157 G HA3 0.300 4.260 3.960 -0.000 0.000 0.686 157 G C 0.145 175.062 174.900 0.028 0.000 1.395 157 G CA -0.158 44.958 45.100 0.025 0.000 0.870 157 G HN 1.622 nan 8.290 nan 0.000 0.591 158 G N 0.034 108.853 108.800 0.032 0.000 2.556 158 G HA2 0.169 4.129 3.960 -0.000 0.000 0.283 158 G HA3 0.169 4.129 3.960 -0.000 0.000 0.283 158 G C 0.430 175.346 174.900 0.026 0.000 1.177 158 G CA 0.969 46.086 45.100 0.027 0.000 0.978 158 G HN 2.410 nan 8.290 nan 0.000 0.554 159 T N 0.867 115.434 114.554 0.021 0.000 2.781 159 T HA 0.570 4.920 4.350 -0.000 0.000 0.305 159 T C 1.352 176.065 174.700 0.022 0.000 1.001 159 T CA 0.489 62.602 62.100 0.021 0.000 0.950 159 T CB 1.374 70.251 68.868 0.016 0.000 0.955 159 T HN 0.661 nan 8.240 nan 0.000 0.471 160 T N 2.031 116.602 114.554 0.028 0.000 2.737 160 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 160 T C 1.977 176.696 174.700 0.032 0.000 1.038 160 T CA 1.126 63.247 62.100 0.034 0.000 1.144 160 T CB -0.084 68.809 68.868 0.042 0.000 0.866 160 T HN 0.772 nan 8.240 nan 0.000 0.434 161 E N 1.530 121.747 120.200 0.029 0.000 2.085 161 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 161 E C -0.779 175.831 176.600 0.016 0.000 0.994 161 E CA 1.291 57.707 56.400 0.027 0.000 0.801 161 E CB -0.795 28.918 29.700 0.023 0.000 0.743 161 E HN 0.359 nan 8.360 nan 0.000 0.453 162 P HA -0.052 nan 4.420 nan 0.000 0.219 162 P C 1.307 178.597 177.300 -0.016 0.000 1.150 162 P CA 1.171 64.270 63.100 -0.002 0.000 0.814 162 P CB -0.019 31.680 31.700 -0.001 0.000 0.787 163 I N -1.086 119.475 120.570 -0.015 0.000 2.406 163 I HA -0.108 4.062 4.170 -0.000 0.000 0.249 163 I C 2.243 178.318 176.117 -0.069 0.000 1.122 163 I CA 0.980 62.257 61.300 -0.038 0.000 1.431 163 I CB -0.695 37.292 38.000 -0.022 0.000 1.087 163 I HN -0.113 nan 8.210 nan 0.000 0.424 164 A N 1.136 123.945 122.820 -0.018 0.000 1.930 164 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 164 A C 2.035 179.610 177.584 -0.016 0.000 1.175 164 A CA 1.542 53.592 52.037 0.023 0.000 0.627 164 A CB -0.475 18.597 19.000 0.119 0.000 0.815 164 A HN 0.372 nan 8.150 nan 0.000 0.443 165 N N 0.391 119.084 118.700 -0.012 0.000 2.250 165 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 165 N C 1.763 177.243 175.510 -0.051 0.000 1.017 165 N CA 1.345 54.388 53.050 -0.012 0.000 0.866 165 N CB -0.481 38.007 38.487 0.001 0.000 0.985 165 N HN 0.433 nan 8.380 nan 0.000 0.429 166 A N 0.191 122.969 122.820 -0.070 0.000 2.119 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 166 A C 2.028 179.530 177.584 -0.136 0.000 1.153 166 A CA 0.729 52.717 52.037 -0.081 0.000 0.692 166 A CB -0.193 18.767 19.000 -0.068 0.000 0.799 166 A HN 0.149 nan 8.150 nan 0.000 0.458 167 L N -1.196 119.878 121.223 -0.247 0.000 2.357 167 L HA 0.231 4.571 4.340 -0.000 0.000 0.211 167 L C 1.963 178.575 176.870 -0.430 0.000 1.075 167 L CA 1.396 55.969 54.840 -0.444 0.000 0.830 167 L CB -0.332 41.225 42.059 -0.836 0.000 0.996 167 L HN 0.252 nan 8.230 nan 0.000 0.467 168 K N -0.609 119.639 120.400 -0.254 0.000 2.280 168 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 168 K C 1.669 178.281 176.600 0.019 0.000 1.047 168 K CA 1.349 57.635 56.287 -0.001 0.000 0.942 168 K CB 0.206 32.764 32.500 0.095 0.000 0.739 168 K HN 0.433 nan 8.250 nan 0.000 0.457 169 E N -0.672 119.516 120.200 -0.020 0.000 2.079 169 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 169 E C 1.278 177.880 176.600 0.004 0.000 0.961 169 E CA 1.010 57.409 56.400 -0.002 0.000 0.823 169 E CB 0.312 30.005 29.700 -0.012 0.000 0.789 169 E HN 0.177 nan 8.360 nan 0.000 0.459 170 S N 0.109 115.800 115.700 -0.015 0.000 2.679 170 S HA 0.048 4.518 4.470 -0.000 0.000 0.233 170 S C -0.062 174.553 174.600 0.025 0.000 0.951 170 S CA -0.517 57.679 58.200 -0.008 0.000 0.973 170 S CB -0.422 62.761 63.200 -0.028 0.000 0.778 170 S HN 0.174 nan 8.310 nan 0.000 0.477 171 Y N 2.132 122.373 120.300 -0.098 0.000 2.301 171 Y HA 0.577 5.127 4.550 -0.000 0.000 0.325 171 Y C -0.117 175.749 175.900 -0.057 0.000 1.203 171 Y CA -1.039 57.010 58.100 -0.084 0.000 1.255 171 Y CB 0.869 39.281 38.460 -0.080 0.000 1.232 171 Y HN 0.284 nan 8.280 nan 0.000 0.501 172 A N 5.361 127.751 122.820 -0.716 0.000 2.335 172 A HA 0.373 4.693 4.320 -0.000 0.000 0.304 172 A C 0.521 177.592 177.584 -0.856 0.000 1.118 172 A CA -0.681 51.013 52.037 -0.572 0.000 0.757 172 A CB 0.747 19.571 19.000 -0.294 0.000 1.188 172 A HN 0.869 nan 8.150 nan 0.000 0.460 173 E N 1.482 121.369 120.200 -0.522 0.000 2.171 173 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 173 E C -0.173 176.330 176.600 -0.161 0.000 0.997 173 E CA 1.516 57.752 56.400 -0.272 0.000 0.810 173 E CB 0.083 29.735 29.700 -0.079 0.000 0.738 173 E HN 0.687 nan 8.360 nan 0.000 0.467 174 N N -0.759 117.849 118.700 -0.153 0.000 2.588 174 N HA 0.220 4.960 4.740 -0.000 0.000 0.298 174 N C -1.030 174.449 175.510 -0.051 0.000 1.718 174 N CA 0.082 53.088 53.050 -0.073 0.000 0.888 174 N CB 1.209 39.668 38.487 -0.046 0.000 1.389 174 N HN 0.047 nan 8.380 nan 0.000 0.491 175 A N 0.473 123.241 122.820 -0.085 0.000 2.520 175 A HA 0.392 4.712 4.320 -0.000 0.000 0.235 175 A C 1.047 178.667 177.584 0.061 0.000 1.065 175 A CA -0.078 51.930 52.037 -0.049 0.000 0.764 175 A CB 0.068 19.002 19.000 -0.109 0.000 1.002 175 A HN 0.396 nan 8.150 nan 0.000 0.502 176 S N 1.536 117.253 115.700 0.029 0.000 2.634 176 S HA 0.252 4.721 4.470 -0.000 0.000 0.261 176 S C 1.137 175.722 174.600 -0.025 0.000 1.271 176 S CA 0.093 58.330 58.200 0.062 0.000 0.985 176 S CB 0.335 63.546 63.200 0.019 0.000 0.968 176 S HN 1.122 nan 8.310 nan 0.000 0.568 177 L N 1.507 122.686 121.223 -0.072 0.000 1.989 177 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 177 L C 2.845 179.589 176.870 -0.210 0.000 1.071 177 L CA 2.913 57.569 54.840 -0.308 0.000 0.749 177 L CB -1.845 40.089 42.059 -0.208 0.000 0.890 177 L HN 1.086 nan 8.230 nan 0.000 0.431 178 T N -4.003 110.484 114.554 -0.111 0.000 2.759 178 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 178 T C 1.716 176.368 174.700 -0.079 0.000 1.042 178 T CA 1.518 63.568 62.100 -0.082 0.000 1.140 178 T CB -0.665 68.173 68.868 -0.050 0.000 0.864 178 T HN 0.429 nan 8.240 nan 0.000 0.455 179 D N 1.717 122.071 120.400 -0.077 0.000 2.091 179 D HA 0.076 4.716 4.640 -0.000 0.000 0.199 179 D C 2.564 178.816 176.300 -0.080 0.000 0.980 179 D CA 1.352 55.311 54.000 -0.068 0.000 0.831 179 D CB -0.309 40.455 40.800 -0.059 0.000 0.987 179 D HN 0.543 nan 8.370 nan 0.000 0.460 180 A N 1.569 124.326 122.820 -0.105 0.000 1.972 180 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 180 A C 2.164 179.689 177.584 -0.099 0.000 1.169 180 A CA 0.640 52.618 52.037 -0.099 0.000 0.635 180 A CB -0.533 18.393 19.000 -0.123 0.000 0.810 180 A HN 0.213 nan 8.150 nan 0.000 0.446 181 L N -0.461 120.685 121.223 -0.129 0.000 2.027 181 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 181 L C 2.529 179.360 176.870 -0.065 0.000 1.074 181 L CA 2.196 56.975 54.840 -0.102 0.000 0.745 181 L CB -0.728 41.264 42.059 -0.112 0.000 0.898 181 L HN 0.531 nan 8.230 nan 0.000 0.433 182 R N -0.036 120.428 120.500 -0.061 0.000 2.096 182 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 182 R C 2.285 178.560 176.300 -0.041 0.000 1.127 182 R CA 1.478 57.551 56.100 -0.046 0.000 0.968 182 R CB -0.205 30.068 30.300 -0.044 0.000 0.861 182 R HN 0.414 nan 8.270 nan 0.000 0.440 183 I N 0.433 120.977 120.570 -0.044 0.000 2.394 183 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 183 I C 2.443 178.535 176.117 -0.042 0.000 1.136 183 I CA 1.081 62.358 61.300 -0.039 0.000 1.425 183 I CB -0.219 37.764 38.000 -0.029 0.000 1.079 183 I HN 0.267 nan 8.210 nan 0.000 0.425 184 A N 0.315 123.113 122.820 -0.038 0.000 1.897 184 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 184 A C 2.365 179.930 177.584 -0.032 0.000 1.181 184 A CA 1.180 53.195 52.037 -0.036 0.000 0.620 184 A CB -0.773 18.212 19.000 -0.025 0.000 0.821 184 A HN 0.202 nan 8.150 nan 0.000 0.443 185 V N 0.072 119.969 119.914 -0.028 0.000 2.515 185 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 185 V C 2.987 179.067 176.094 -0.024 0.000 1.058 185 V CA 1.723 64.010 62.300 -0.021 0.000 1.064 185 V CB -1.203 30.608 31.823 -0.021 0.000 0.675 185 V HN 0.594 nan 8.190 nan 0.000 0.461 186 A N 0.291 123.093 122.820 -0.030 0.000 1.877 186 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 186 A C 2.375 179.938 177.584 -0.034 0.000 1.186 186 A CA 1.960 53.978 52.037 -0.031 0.000 0.620 186 A CB -0.738 18.242 19.000 -0.034 0.000 0.822 186 A HN 0.570 nan 8.150 nan 0.000 0.443 187 A N -1.487 121.305 122.820 -0.047 0.000 2.119 187 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 187 A C 1.960 179.520 177.584 -0.039 0.000 1.153 187 A CA 1.378 53.382 52.037 -0.056 0.000 0.692 187 A CB -0.329 18.614 19.000 -0.094 0.000 0.799 187 A HN 0.444 nan 8.150 nan 0.000 0.458 188 L N -1.209 119.998 121.223 -0.027 0.000 2.307 188 L HA 0.194 4.534 4.340 -0.000 0.000 0.211 188 L C 2.295 179.160 176.870 -0.009 0.000 1.099 188 L CA 1.229 56.061 54.840 -0.014 0.000 0.816 188 L CB -0.335 41.720 42.059 -0.006 0.000 0.952 188 L HN 0.395 nan 8.230 nan 0.000 0.455 189 R N -0.431 120.062 120.500 -0.012 0.000 2.093 189 R HA 0.112 4.452 4.340 -0.000 0.000 0.224 189 R C 0.971 177.265 176.300 -0.009 0.000 1.101 189 R CA 0.819 56.914 56.100 -0.009 0.000 0.979 189 R CB -0.053 30.240 30.300 -0.010 0.000 0.877 189 R HN 0.305 nan 8.270 nan 0.000 0.441 190 A N 0.780 123.592 122.820 -0.013 0.000 3.091 190 A HA 0.498 4.818 4.320 -0.000 0.000 0.264 190 A C -0.184 177.394 177.584 -0.011 0.000 1.673 190 A CA 0.449 52.479 52.037 -0.013 0.000 1.362 190 A CB -0.325 18.665 19.000 -0.017 0.000 1.137 190 A HN 0.510 nan 8.150 nan 0.000 0.617 204 G N 0.919 109.720 108.800 0.001 0.000 3.183 204 G HA2 0.527 4.487 3.960 -0.000 0.000 0.247 204 G HA3 0.527 4.487 3.960 -0.000 0.000 0.247 204 G C 0.610 175.511 174.900 0.003 0.000 1.211 204 G CA -0.144 44.956 45.100 0.000 0.000 0.835 204 G HN 0.086 nan 8.290 nan 0.000 0.604 205 V N 1.336 121.252 119.914 0.002 0.000 2.392 205 V HA -0.109 4.011 4.120 -0.000 0.000 0.249 205 V C 3.212 179.310 176.094 0.008 0.000 1.059 205 V CA 2.690 64.993 62.300 0.005 0.000 1.051 205 V CB -0.773 31.052 31.823 0.003 0.000 0.658 205 V HN 0.769 nan 8.190 nan 0.000 0.455 206 A N 0.112 122.936 122.820 0.006 0.000 2.066 206 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 206 A C 2.116 179.705 177.584 0.008 0.000 1.157 206 A CA 1.645 53.686 52.037 0.006 0.000 0.670 206 A CB -0.255 18.747 19.000 0.003 0.000 0.804 206 A HN 0.707 nan 8.150 nan 0.000 0.453 207 S N -1.860 113.846 115.700 0.010 0.000 2.846 207 S HA 0.604 5.074 4.470 -0.000 0.000 0.249 207 S C -0.217 174.394 174.600 0.019 0.000 1.028 207 S CA -0.503 57.705 58.200 0.013 0.000 1.043 207 S CB -0.297 62.909 63.200 0.010 0.000 0.990 207 S HN 0.202 nan 8.310 nan 0.000 0.564 208 L N 1.348 122.584 121.223 0.021 0.000 2.401 208 L HA 0.604 4.944 4.340 -0.000 0.000 0.266 208 L C -0.667 176.225 176.870 0.037 0.000 0.991 208 L CA -0.422 54.435 54.840 0.028 0.000 0.818 208 L CB 2.462 44.533 42.059 0.020 0.000 1.321 208 L HN 0.244 nan 8.230 nan 0.000 0.413 209 E N 2.412 122.643 120.200 0.052 0.000 2.155 209 E HA 0.544 4.893 4.350 -0.000 0.000 0.264 209 E C -1.742 174.902 176.600 0.073 0.000 0.886 209 E CA -0.494 55.947 56.400 0.068 0.000 0.752 209 E CB 1.943 31.697 29.700 0.089 0.000 1.133 209 E HN 0.282 nan 8.360 nan 0.000 0.414 210 V N 2.600 122.549 119.914 0.058 0.000 2.604 210 V HA 0.867 4.987 4.120 -0.000 0.000 0.305 210 V C -0.536 175.574 176.094 0.026 0.000 1.043 210 V CA -0.525 61.807 62.300 0.052 0.000 0.888 210 V CB 1.602 33.434 31.823 0.016 0.000 0.995 210 V HN 0.792 nan 8.190 nan 0.000 0.429 211 A N 3.579 126.426 122.820 0.045 0.000 2.604 211 A HA 0.926 5.246 4.320 -0.000 0.000 0.295 211 A C -1.104 176.487 177.584 0.011 0.000 1.067 211 A CA -0.470 51.509 52.037 -0.097 0.000 0.683 211 A CB 2.096 20.937 19.000 -0.266 0.000 1.281 211 A HN 1.543 nan 8.150 nan 0.000 0.407 212 V N -0.916 118.924 119.914 -0.122 0.000 2.864 212 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 212 V C -0.565 175.563 176.094 0.058 0.000 1.073 212 V CA -0.846 61.483 62.300 0.047 0.000 0.956 212 V CB 1.766 33.644 31.823 0.092 0.000 1.023 212 V HN 0.775 nan 8.190 nan 0.000 0.435 213 L N 2.564 123.908 121.223 0.201 0.000 2.360 213 L HA 0.431 4.770 4.340 -0.000 0.000 0.265 213 L C -0.394 176.562 176.870 0.143 0.000 1.066 213 L CA -0.193 54.781 54.840 0.223 0.000 0.929 213 L CB 0.731 42.961 42.059 0.284 0.000 1.306 213 L HN 0.812 nan 8.230 nan 0.000 0.434 214 D N 2.408 122.880 120.400 0.120 0.000 2.352 214 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 214 D C 1.023 177.370 176.300 0.079 0.000 1.224 214 D CA -0.032 54.026 54.000 0.097 0.000 0.879 214 D CB 1.757 42.615 40.800 0.097 0.000 1.057 214 D HN 0.515 nan 8.370 nan 0.000 0.491 215 A N 4.394 127.238 122.820 0.040 0.000 2.248 215 A HA -0.133 4.187 4.320 -0.000 0.000 0.210 215 A C 1.767 179.429 177.584 0.129 0.000 1.174 215 A CA 0.512 52.583 52.037 0.057 0.000 0.750 215 A CB -0.360 18.638 19.000 -0.003 0.000 0.780 215 A HN 0.684 nan 8.150 nan 0.000 0.478 216 N N -0.238 118.545 118.700 0.137 0.000 2.280 216 N HA 0.007 4.747 4.740 -0.000 0.000 0.192 216 N C -0.188 175.452 175.510 0.218 0.000 1.109 216 N CA -0.067 53.118 53.050 0.226 0.000 0.855 216 N CB 0.135 38.712 38.487 0.150 0.000 0.974 216 N HN 0.284 nan 8.380 nan 0.000 0.482 217 R N 1.114 121.686 120.500 0.119 0.000 2.410 217 R HA 0.187 4.527 4.340 -0.000 0.000 0.288 217 R C -1.569 174.673 176.300 -0.097 0.000 1.051 217 R CA -1.444 54.657 56.100 0.000 0.000 1.021 217 R CB 0.707 31.024 30.300 0.028 0.000 1.032 217 R HN 0.044 nan 8.270 nan 0.000 0.481 218 P HA -0.155 nan 4.420 nan 0.000 0.215 218 P C 0.886 178.129 177.300 -0.095 0.000 1.157 218 P CA 1.637 64.483 63.100 -0.424 0.000 0.874 218 P CB 0.342 31.827 31.700 -0.359 0.000 0.790 219 R N -2.490 117.986 120.500 -0.040 0.000 3.609 219 R HA 0.226 4.566 4.340 -0.000 0.000 0.149 219 R C 0.205 176.518 176.300 0.021 0.000 0.948 219 R CA -0.174 55.937 56.100 0.018 0.000 1.014 219 R CB 0.514 30.814 30.300 0.001 0.000 1.404 219 R HN -0.129 nan 8.270 nan 0.000 0.493 220 R N 1.132 121.640 120.500 0.012 0.000 2.272 220 R HA 0.251 4.591 4.340 -0.000 0.000 0.334 220 R C 0.409 176.762 176.300 0.087 0.000 1.117 220 R CA 0.184 56.309 56.100 0.042 0.000 0.966 220 R CB 1.449 31.770 30.300 0.035 0.000 1.049 220 R HN 0.356 nan 8.270 nan 0.000 0.477 221 A N 4.412 127.304 122.820 0.120 0.000 2.014 221 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 221 A C 0.592 178.294 177.584 0.197 0.000 1.163 221 A CA 0.369 52.492 52.037 0.142 0.000 0.652 221 A CB -0.053 19.029 19.000 0.138 0.000 0.808 221 A HN 0.629 nan 8.150 nan 0.000 0.449 222 F N 1.003 121.009 119.950 0.093 0.000 2.543 222 F HA 0.414 4.941 4.527 -0.000 0.000 0.375 222 F C 0.678 176.533 175.800 0.091 0.000 1.075 222 F CA 0.253 58.321 58.000 0.114 0.000 1.225 222 F CB 0.286 39.349 39.000 0.105 0.000 1.099 222 F HN 0.143 nan 8.300 nan 0.000 0.561 223 R N 5.896 126.149 120.500 -0.412 0.000 2.548 223 R HA 0.399 4.739 4.340 -0.000 0.000 0.280 223 R C -1.150 174.899 176.300 -0.418 0.000 1.061 223 R CA -0.888 55.063 56.100 -0.247 0.000 0.915 223 R CB 1.393 31.639 30.300 -0.089 0.000 1.210 223 R HN 0.724 nan 8.270 nan 0.000 0.442 224 R N 3.876 124.243 120.500 -0.221 0.000 2.349 224 R HA 0.416 4.756 4.340 -0.000 0.000 0.299 224 R C -0.307 175.952 176.300 -0.069 0.000 1.027 224 R CA -0.401 55.613 56.100 -0.143 0.000 0.958 224 R CB 1.141 31.441 30.300 -0.000 0.000 1.047 224 R HN 0.455 nan 8.270 nan 0.000 0.468 225 I N 3.153 123.689 120.570 -0.056 0.000 2.388 225 I HA 0.180 4.350 4.170 -0.000 0.000 0.281 225 I C 0.120 176.231 176.117 -0.011 0.000 1.046 225 I CA -0.350 60.931 61.300 -0.032 0.000 1.187 225 I CB 1.239 39.214 38.000 -0.041 0.000 1.351 225 I HN 0.643 nan 8.210 nan 0.000 0.472 226 T N 1.153 115.706 114.554 -0.001 0.000 2.930 226 T HA 0.789 5.139 4.350 -0.000 0.000 0.290 226 T C 0.810 175.513 174.700 0.006 0.000 1.052 226 T CA -0.060 62.045 62.100 0.008 0.000 1.017 226 T CB 1.958 70.838 68.868 0.020 0.000 1.137 226 T HN 0.782 nan 8.240 nan 0.000 0.511 227 G N 1.527 110.331 108.800 0.007 0.000 2.665 227 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.326 227 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.326 227 G C 1.343 176.244 174.900 0.001 0.000 1.231 227 G CA 1.499 46.602 45.100 0.005 0.000 0.992 227 G HN 1.448 nan 8.290 nan 0.000 0.549 228 S N 0.524 116.225 115.700 0.002 0.000 2.370 228 S HA 0.025 4.495 4.470 -0.000 0.000 0.226 228 S C 2.775 177.373 174.600 -0.003 0.000 1.033 228 S CA 2.339 60.539 58.200 -0.000 0.000 1.011 228 S CB -0.674 62.526 63.200 0.001 0.000 0.852 228 S HN 1.765 nan 8.310 nan 0.000 0.457 229 A N 0.577 123.395 122.820 -0.003 0.000 2.014 229 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 229 A C 2.057 179.634 177.584 -0.012 0.000 1.163 229 A CA 1.303 53.336 52.037 -0.007 0.000 0.652 229 A CB -0.545 18.451 19.000 -0.006 0.000 0.808 229 A HN 0.553 nan 8.150 nan 0.000 0.449 230 L N -0.903 120.314 121.223 -0.011 0.000 2.162 230 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 230 L C 2.304 179.165 176.870 -0.014 0.000 1.086 230 L CA 2.240 57.071 54.840 -0.014 0.000 0.778 230 L CB -0.588 41.466 42.059 -0.009 0.000 0.928 230 L HN 0.404 nan 8.230 nan 0.000 0.446 231 Q N -0.217 119.578 119.800 -0.009 0.000 2.170 231 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 231 Q C 2.084 178.078 176.000 -0.011 0.000 0.976 231 Q CA 1.731 57.529 55.803 -0.009 0.000 0.858 231 Q CB -0.241 28.494 28.738 -0.005 0.000 0.907 231 Q HN 0.604 nan 8.270 nan 0.000 0.433 232 A N -0.587 122.226 122.820 -0.011 0.000 1.929 232 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 232 A C 1.760 179.334 177.584 -0.017 0.000 1.176 232 A CA 1.010 53.040 52.037 -0.012 0.000 0.628 232 A CB -0.384 18.610 19.000 -0.010 0.000 0.816 232 A HN 0.402 nan 8.150 nan 0.000 0.444 233 L N -0.405 120.805 121.223 -0.022 0.000 2.395 233 L HA 0.121 4.461 4.340 -0.000 0.000 0.218 233 L C 0.840 177.691 176.870 -0.032 0.000 1.130 233 L CA 0.469 55.291 54.840 -0.031 0.000 0.826 233 L CB -0.477 41.558 42.059 -0.040 0.000 0.941 233 L HN 0.210 nan 8.230 nan 0.000 0.451 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502