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 2z9b_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVLVLKSSI LAGYSQSNQL SDYFVEQWRE KHSADEITVR DLAANPIPVL DATA SEQUENCE DGELVGAXXX XXXXLTPRQQ EALALSDELI AELKAHDVIV IAAPMYNFNI DATA SEQUENCE STQLKNYFDL VARAGVTFRY TENGPEGLVT GKKAIVITSR GGIHKDGPTD DATA SEQUENCE LVTPYLSTFL GFIGITDVKF VFAEGIAYGP EMAAKAQSDA KAAIDSIVSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.672 174.600 0.119 0.000 1.055 1 S CA 0.000 58.274 58.200 0.124 0.000 1.107 1 S CB 0.000 63.311 63.200 0.184 0.000 0.593 2 K N 1.372 121.812 120.400 0.066 0.000 2.345 2 K HA 0.717 5.038 4.320 0.002 0.000 0.255 2 K C -1.461 175.205 176.600 0.110 0.000 0.934 2 K CA -0.675 55.650 56.287 0.063 0.000 0.801 2 K CB 2.089 34.521 32.500 -0.113 0.000 1.137 2 K HN 0.335 nan 8.250 nan 0.000 0.424 3 V N 4.000 123.974 119.914 0.099 0.000 2.417 3 V HA 0.367 4.488 4.120 0.002 0.000 0.291 3 V C -0.853 175.173 176.094 -0.113 0.000 1.024 3 V CA -0.976 61.257 62.300 -0.113 0.000 0.861 3 V CB 1.430 33.015 31.823 -0.397 0.000 0.985 3 V HN 0.536 nan 8.190 nan 0.000 0.436 4 L N 6.581 127.625 121.223 -0.299 0.000 2.313 4 L HA 0.726 5.067 4.340 0.002 0.000 0.283 4 L C -0.544 176.112 176.870 -0.358 0.000 1.013 4 L CA 0.004 54.548 54.840 -0.493 0.000 0.816 4 L CB 1.777 43.463 42.059 -0.622 0.000 1.236 4 L HN 0.446 nan 8.230 nan 0.000 0.419 5 V N 6.626 126.352 119.914 -0.313 0.000 2.384 5 V HA 0.456 4.577 4.120 0.002 0.000 0.287 5 V C -0.220 175.711 176.094 -0.273 0.000 1.020 5 V CA -0.514 61.612 62.300 -0.290 0.000 0.850 5 V CB 1.519 33.208 31.823 -0.223 0.000 0.987 5 V HN 0.588 nan 8.190 nan 0.000 0.436 6 L N 5.587 126.630 121.223 -0.300 0.000 2.294 6 L HA 0.534 4.875 4.340 0.002 0.000 0.283 6 L C 0.073 176.779 176.870 -0.274 0.000 1.015 6 L CA -0.440 54.198 54.840 -0.337 0.000 0.831 6 L CB 1.243 43.019 42.059 -0.472 0.000 1.217 6 L HN 0.530 nan 8.230 nan 0.000 0.420 7 K N 1.324 121.591 120.400 -0.221 0.000 2.172 7 K HA 0.369 4.690 4.320 0.002 0.000 0.276 7 K C 0.567 177.067 176.600 -0.168 0.000 1.013 7 K CA -0.215 55.973 56.287 -0.165 0.000 0.913 7 K CB 1.590 34.023 32.500 -0.112 0.000 1.055 7 K HN 0.637 nan 8.250 nan 0.000 0.461 8 S N -0.307 115.307 115.700 -0.142 0.000 2.893 8 S HA 0.026 4.497 4.470 0.002 0.000 0.258 8 S C 0.269 174.837 174.600 -0.052 0.000 1.034 8 S CA -0.571 57.551 58.200 -0.130 0.000 1.167 8 S CB 0.514 63.595 63.200 -0.198 0.000 1.137 8 S HN 0.387 nan 8.310 nan 0.000 0.650 9 S N 1.796 117.486 115.700 -0.017 0.000 2.592 9 S HA 0.454 4.925 4.470 0.002 0.000 0.271 9 S C 1.091 175.766 174.600 0.126 0.000 1.326 9 S CA -0.575 57.684 58.200 0.099 0.000 1.024 9 S CB 0.219 63.467 63.200 0.080 0.000 0.921 9 S HN 0.611 nan 8.310 nan 0.000 0.527 10 I N 2.056 122.745 120.570 0.198 0.000 3.875 10 I HA 0.298 4.469 4.170 0.002 0.000 0.329 10 I C 0.279 176.423 176.117 0.046 0.000 1.295 10 I CA 0.288 61.629 61.300 0.069 0.000 1.129 10 I CB -0.172 37.819 38.000 -0.015 0.000 1.008 10 I HN 0.467 nan 8.210 nan 0.000 0.413 11 L N 1.286 122.563 121.223 0.090 0.000 2.728 11 L HA 0.541 4.882 4.340 0.002 0.000 0.238 11 L C 1.599 178.553 176.870 0.139 0.000 1.143 11 L CA 0.249 55.151 54.840 0.104 0.000 0.937 11 L CB -0.243 41.887 42.059 0.118 0.000 1.225 11 L HN 0.476 nan 8.230 nan 0.000 0.507 12 A N 1.307 124.176 122.820 0.082 0.000 5.308 12 A HA -0.343 3.978 4.320 0.002 0.000 0.321 12 A C 1.649 179.235 177.584 0.003 0.000 1.849 12 A CA 1.367 53.430 52.037 0.044 0.000 0.713 12 A CB -1.926 17.108 19.000 0.056 0.000 1.360 12 A HN 0.438 nan 8.150 nan 0.000 0.384 13 G N -3.220 105.529 108.800 -0.084 0.000 2.534 13 G HA2 0.171 4.132 3.960 0.002 0.000 0.217 13 G HA3 0.171 4.132 3.960 0.002 0.000 0.217 13 G C 0.987 175.691 174.900 -0.326 0.000 1.128 13 G CA 1.600 46.559 45.100 -0.234 0.000 0.784 13 G HN 0.726 nan 8.290 nan 0.000 0.542 14 Y N 1.003 121.308 120.300 0.008 0.000 2.529 14 Y HA 0.273 4.823 4.550 0.000 0.000 0.290 14 Y C 1.830 177.739 175.900 0.016 0.000 1.177 14 Y CA -0.390 57.716 58.100 0.010 0.000 1.305 14 Y CB -0.024 38.438 38.460 0.003 0.000 1.047 14 Y HN 0.114 nan 8.280 nan 0.000 0.522 15 S N 0.744 116.512 115.700 0.114 0.000 2.533 15 S HA -0.014 4.457 4.470 0.002 0.000 0.282 15 S C 1.269 175.906 174.600 0.061 0.000 1.304 15 S CA -0.578 57.675 58.200 0.089 0.000 1.063 15 S CB 0.765 64.001 63.200 0.060 0.000 0.881 15 S HN 0.313 nan 8.310 nan 0.000 0.493 16 Q N 3.276 123.113 119.800 0.062 0.000 2.083 16 Q HA -0.073 4.268 4.340 0.002 0.000 0.198 16 Q C 2.470 178.490 176.000 0.032 0.000 0.969 16 Q CA 1.860 57.690 55.803 0.046 0.000 0.838 16 Q CB -0.835 27.931 28.738 0.047 0.000 0.900 16 Q HN 0.964 nan 8.270 nan 0.000 0.436 17 S N 0.832 116.543 115.700 0.018 0.000 2.406 17 S HA -0.061 4.410 4.470 0.002 0.000 0.228 17 S C 1.589 176.187 174.600 -0.003 0.000 1.020 17 S CA 0.914 59.111 58.200 -0.005 0.000 0.965 17 S CB -0.121 63.052 63.200 -0.044 0.000 0.798 17 S HN 0.218 nan 8.310 nan 0.000 0.488 18 N N 1.968 120.670 118.700 0.002 0.000 2.216 18 N HA 0.000 4.741 4.740 0.002 0.000 0.183 18 N C 1.952 177.476 175.510 0.023 0.000 1.017 18 N CA 1.270 54.319 53.050 -0.001 0.000 0.861 18 N CB -0.531 37.952 38.487 -0.006 0.000 0.986 18 N HN 0.616 nan 8.380 nan 0.000 0.428 19 Q N 0.345 120.163 119.800 0.030 0.000 2.096 19 Q HA -0.047 4.294 4.340 0.002 0.000 0.204 19 Q C 2.061 178.118 176.000 0.095 0.000 0.982 19 Q CA 0.991 56.823 55.803 0.048 0.000 0.850 19 Q CB -0.144 28.613 28.738 0.032 0.000 0.901 19 Q HN 0.346 nan 8.270 nan 0.000 0.422 20 L N -0.163 121.113 121.223 0.087 0.000 2.109 20 L HA -0.139 4.202 4.340 0.002 0.000 0.207 20 L C 2.423 179.415 176.870 0.203 0.000 1.086 20 L CA 0.698 55.624 54.840 0.142 0.000 0.760 20 L CB -0.197 41.919 42.059 0.095 0.000 0.910 20 L HN 0.113 nan 8.230 nan 0.000 0.437 21 S N -0.377 115.388 115.700 0.108 0.000 2.382 21 S HA -0.176 4.295 4.470 0.002 0.000 0.228 21 S C 1.498 176.187 174.600 0.148 0.000 1.027 21 S CA 1.292 59.541 58.200 0.082 0.000 0.991 21 S CB -0.230 62.958 63.200 -0.022 0.000 0.823 21 S HN 0.430 nan 8.310 nan 0.000 0.469 22 D N 0.036 120.511 120.400 0.126 0.000 2.144 22 D HA -0.066 4.575 4.640 0.002 0.000 0.200 22 D C 1.579 177.980 176.300 0.169 0.000 0.978 22 D CA 0.785 54.857 54.000 0.119 0.000 0.833 22 D CB -0.344 40.506 40.800 0.083 0.000 0.961 22 D HN 0.451 nan 8.370 nan 0.000 0.470 23 Y N 0.472 120.829 120.300 0.096 0.000 2.145 23 Y HA -0.246 4.304 4.550 0.001 0.000 0.286 23 Y C 2.150 178.127 175.900 0.129 0.000 1.145 23 Y CA 1.325 59.482 58.100 0.095 0.000 1.148 23 Y CB -0.639 37.873 38.460 0.086 0.000 0.981 23 Y HN -0.068 nan 8.280 nan 0.000 0.507 24 F N -0.357 119.633 119.950 0.066 0.000 2.091 24 F HA -0.290 4.238 4.527 0.002 0.000 0.299 24 F C 2.204 178.014 175.800 0.018 0.000 1.103 24 F CA 2.137 60.151 58.000 0.023 0.000 1.228 24 F CB -0.629 38.400 39.000 0.048 0.000 0.984 24 F HN -0.089 nan 8.300 nan 0.000 0.477 25 V N 0.337 120.422 119.914 0.285 0.000 2.343 25 V HA -0.303 3.818 4.120 0.002 0.000 0.247 25 V C 2.161 178.306 176.094 0.084 0.000 1.051 25 V CA 2.331 64.753 62.300 0.203 0.000 1.036 25 V CB -0.713 31.194 31.823 0.140 0.000 0.654 25 V HN 0.364 nan 8.190 nan 0.000 0.451 26 E N -0.443 119.755 120.200 -0.004 0.000 2.058 26 E HA -0.250 4.101 4.350 0.002 0.000 0.194 26 E C 2.410 178.931 176.600 -0.132 0.000 0.997 26 E CA 1.355 57.717 56.400 -0.063 0.000 0.801 26 E CB -0.188 29.463 29.700 -0.082 0.000 0.746 26 E HN 0.535 nan 8.360 nan 0.000 0.450 27 Q N -0.181 119.446 119.800 -0.288 0.000 2.119 27 Q HA -0.158 4.183 4.340 0.002 0.000 0.201 27 Q C 1.913 177.800 176.000 -0.189 0.000 0.972 27 Q CA 0.898 56.510 55.803 -0.319 0.000 0.847 27 Q CB -0.423 27.996 28.738 -0.532 0.000 0.903 27 Q HN 0.514 nan 8.270 nan 0.000 0.433 28 W N 1.756 122.867 121.300 -0.316 0.000 2.358 28 W HA -0.166 4.496 4.660 0.003 0.000 0.303 28 W C 1.652 178.152 176.519 -0.032 0.000 1.208 28 W CA 1.100 58.347 57.345 -0.164 0.000 1.274 28 W CB 0.082 29.437 29.460 -0.175 0.000 1.138 28 W HN 0.131 nan 8.180 nan 0.000 0.515 29 R N 0.576 121.158 120.500 0.137 0.000 2.096 29 R HA -0.153 4.188 4.340 0.002 0.000 0.235 29 R C 1.874 178.158 176.300 -0.026 0.000 1.127 29 R CA 1.563 57.709 56.100 0.078 0.000 0.968 29 R CB -0.856 29.482 30.300 0.063 0.000 0.861 29 R HN 0.432 nan 8.270 nan 0.000 0.440 30 E N 0.244 120.397 120.200 -0.078 0.000 2.072 30 E HA -0.100 4.251 4.350 0.002 0.000 0.190 30 E C 1.511 178.002 176.600 -0.181 0.000 0.982 30 E CA 0.956 57.287 56.400 -0.115 0.000 0.803 30 E CB 0.091 29.721 29.700 -0.117 0.000 0.755 30 E HN 0.287 nan 8.360 nan 0.000 0.453 31 K N -0.321 119.916 120.400 -0.272 0.000 2.355 31 K HA 0.112 4.433 4.320 0.002 0.000 0.198 31 K C -0.037 176.095 176.600 -0.780 0.000 1.039 31 K CA 0.213 56.236 56.287 -0.440 0.000 1.075 31 K CB 0.607 32.849 32.500 -0.430 0.000 0.870 31 K HN 0.088 nan 8.250 nan 0.000 0.540 32 H N -0.394 118.364 119.070 -0.520 0.000 2.716 32 H HA 0.062 4.619 4.556 0.002 0.000 0.230 32 H C 0.757 175.950 175.328 -0.226 0.000 1.401 32 H CA -0.312 55.439 56.048 -0.495 0.000 1.168 32 H CB 0.728 29.893 29.762 -0.995 0.000 1.935 32 H HN 0.053 nan 8.280 nan 0.000 0.538 33 S N -0.491 115.154 115.700 -0.092 0.000 2.500 33 S HA -0.128 4.343 4.470 0.002 0.000 0.239 33 S C 2.211 176.833 174.600 0.036 0.000 0.989 33 S CA 0.705 58.896 58.200 -0.014 0.000 0.951 33 S CB 0.063 63.236 63.200 -0.044 0.000 0.759 33 S HN 0.489 nan 8.310 nan 0.000 0.523 34 A N 1.103 123.949 122.820 0.044 0.000 2.121 34 A HA 0.093 4.414 4.320 0.002 0.000 0.218 34 A C 0.571 178.219 177.584 0.106 0.000 1.154 34 A CA 0.647 52.722 52.037 0.062 0.000 0.679 34 A CB -0.380 18.652 19.000 0.054 0.000 0.795 34 A HN 0.497 nan 8.150 nan 0.000 0.458 35 D N 0.672 121.178 120.400 0.176 0.000 2.264 35 D HA 0.396 5.037 4.640 0.002 0.000 0.249 35 D C -0.144 176.274 176.300 0.197 0.000 1.070 35 D CA -0.020 54.125 54.000 0.241 0.000 0.912 35 D CB 0.708 41.796 40.800 0.481 0.000 1.193 35 D HN 0.388 nan 8.370 nan 0.000 0.427 36 E N 0.785 121.072 120.200 0.145 0.000 2.231 36 E HA 0.515 4.866 4.350 0.002 0.000 0.277 36 E C -0.274 176.402 176.600 0.126 0.000 0.999 36 E CA -0.526 55.942 56.400 0.113 0.000 0.827 36 E CB 1.667 31.412 29.700 0.073 0.000 1.101 36 E HN 0.300 nan 8.360 nan 0.000 0.393 37 I N 1.774 122.408 120.570 0.108 0.000 2.466 37 I HA 0.262 4.433 4.170 0.002 0.000 0.289 37 I C -0.519 175.629 176.117 0.052 0.000 1.026 37 I CA -0.601 60.739 61.300 0.066 0.000 1.078 37 I CB 2.237 40.274 38.000 0.061 0.000 1.249 37 I HN 0.356 nan 8.210 nan 0.000 0.429 38 T N 5.296 119.851 114.554 0.002 0.000 2.807 38 T HA 0.514 4.865 4.350 0.002 0.000 0.279 38 T C -0.395 174.231 174.700 -0.123 0.000 0.993 38 T CA -0.478 61.600 62.100 -0.037 0.000 0.970 38 T CB 2.087 70.926 68.868 -0.049 0.000 0.950 38 T HN 0.188 nan 8.240 nan 0.000 0.441 39 V N 3.997 123.859 119.914 -0.086 0.000 2.409 39 V HA 0.551 4.672 4.120 0.002 0.000 0.291 39 V C 0.104 176.137 176.094 -0.102 0.000 1.020 39 V CA -0.891 61.346 62.300 -0.104 0.000 0.848 39 V CB 1.445 33.228 31.823 -0.067 0.000 0.990 39 V HN 0.709 nan 8.190 nan 0.000 0.430 40 R N 3.008 123.422 120.500 -0.142 0.000 2.393 40 R HA 0.399 4.740 4.340 0.002 0.000 0.315 40 R C -1.168 175.047 176.300 -0.142 0.000 0.952 40 R CA -0.544 55.480 56.100 -0.128 0.000 0.842 40 R CB 1.219 31.430 30.300 -0.149 0.000 1.163 40 R HN 0.726 nan 8.270 nan 0.000 0.450 41 D N 5.726 126.066 120.400 -0.100 0.000 2.412 41 D HA 0.112 4.753 4.640 0.002 0.000 0.224 41 D C 0.917 177.167 176.300 -0.085 0.000 1.093 41 D CA -0.312 53.632 54.000 -0.092 0.000 0.850 41 D CB 1.165 41.929 40.800 -0.060 0.000 1.046 41 D HN 0.632 nan 8.370 nan 0.000 0.507 42 L N 2.575 123.728 121.223 -0.116 0.000 2.551 42 L HA 0.036 4.377 4.340 0.002 0.000 0.228 42 L C 2.090 178.928 176.870 -0.053 0.000 1.153 42 L CA 0.406 55.189 54.840 -0.094 0.000 0.851 42 L CB -0.093 41.873 42.059 -0.156 0.000 0.959 42 L HN 0.365 nan 8.230 nan 0.000 0.451 43 A N 0.070 122.863 122.820 -0.045 0.000 1.901 43 A HA 0.155 4.476 4.320 0.002 0.000 0.210 43 A C 2.519 180.094 177.584 -0.015 0.000 1.208 43 A CA 0.962 52.987 52.037 -0.019 0.000 0.644 43 A CB -0.444 18.552 19.000 -0.006 0.000 0.863 43 A HN 0.273 nan 8.150 nan 0.000 0.454 44 A N 0.036 122.844 122.820 -0.020 0.000 1.972 44 A HA -0.061 4.260 4.320 0.002 0.000 0.219 44 A C 0.744 178.321 177.584 -0.012 0.000 1.169 44 A CA 1.417 53.445 52.037 -0.015 0.000 0.635 44 A CB -0.444 18.545 19.000 -0.018 0.000 0.810 44 A HN 0.599 nan 8.150 nan 0.000 0.446 45 N N 0.252 118.942 118.700 -0.016 0.000 2.841 45 N HA 0.316 5.057 4.740 0.002 0.000 0.257 45 N C -3.092 172.416 175.510 -0.003 0.000 1.396 45 N CA -1.145 51.900 53.050 -0.007 0.000 0.823 45 N CB 1.461 39.944 38.487 -0.007 0.000 1.162 45 N HN 0.210 nan 8.380 nan 0.000 0.503 46 P HA 0.139 nan 4.420 nan 0.000 0.272 46 P C -0.376 176.933 177.300 0.016 0.000 1.223 46 P CA -0.159 62.944 63.100 0.003 0.000 0.784 46 P CB 1.123 32.824 31.700 0.002 0.000 0.923 47 I N 3.448 124.033 120.570 0.025 0.000 2.385 47 I HA 0.276 4.447 4.170 0.002 0.000 0.294 47 I C -1.721 174.412 176.117 0.026 0.000 0.988 47 I CA -2.966 58.357 61.300 0.039 0.000 1.265 47 I CB 0.363 38.404 38.000 0.070 0.000 1.388 47 I HN 0.241 nan 8.210 nan 0.000 0.480 48 P HA 0.093 nan 4.420 nan 0.000 0.272 48 P C -0.335 176.976 177.300 0.019 0.000 1.230 48 P CA -0.256 62.855 63.100 0.019 0.000 0.788 48 P CB 0.765 32.475 31.700 0.018 0.000 0.949 49 V N 2.897 122.821 119.914 0.016 0.000 2.599 49 V HA -0.105 4.016 4.120 0.002 0.000 0.300 49 V C 1.128 177.234 176.094 0.020 0.000 1.034 49 V CA -0.060 62.250 62.300 0.016 0.000 1.115 49 V CB 0.036 31.867 31.823 0.012 0.000 0.934 49 V HN 0.413 nan 8.190 nan 0.000 0.485 50 L N 6.934 128.172 121.223 0.025 0.000 2.530 50 L HA 0.292 4.633 4.340 0.002 0.000 0.273 50 L C 0.121 177.007 176.870 0.026 0.000 1.141 50 L CA 0.455 55.313 54.840 0.030 0.000 0.905 50 L CB -0.014 42.069 42.059 0.040 0.000 1.202 50 L HN 0.922 nan 8.230 nan 0.000 0.473 51 D N 2.374 122.788 120.400 0.024 0.000 2.654 51 D HA 0.407 5.048 4.640 0.002 0.000 0.255 51 D C 0.962 177.275 176.300 0.022 0.000 1.101 51 D CA -0.156 53.856 54.000 0.020 0.000 1.116 51 D CB 0.531 41.341 40.800 0.016 0.000 1.348 51 D HN 0.345 nan 8.370 nan 0.000 0.609 52 G N -0.726 108.085 108.800 0.019 0.000 2.422 52 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 52 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 52 G C 1.174 176.085 174.900 0.020 0.000 1.146 52 G CA 1.138 46.250 45.100 0.020 0.000 0.769 52 G HN 0.679 nan 8.290 nan 0.000 0.547 53 E N 0.021 120.232 120.200 0.017 0.000 2.047 53 E HA -0.052 4.299 4.350 0.002 0.000 0.191 53 E C 2.535 179.146 176.600 0.019 0.000 0.987 53 E CA 0.572 56.982 56.400 0.016 0.000 0.799 53 E CB -0.215 29.493 29.700 0.014 0.000 0.752 53 E HN 0.429 nan 8.360 nan 0.000 0.449 54 L N 0.448 121.683 121.223 0.021 0.000 2.046 54 L HA -0.133 4.208 4.340 0.002 0.000 0.208 54 L C 2.658 179.545 176.870 0.029 0.000 1.077 54 L CA 0.742 55.596 54.840 0.023 0.000 0.747 54 L CB -0.470 41.603 42.059 0.024 0.000 0.896 54 L HN 0.175 nan 8.230 nan 0.000 0.432 55 V N 0.468 120.402 119.914 0.033 0.000 2.626 55 V HA -0.120 4.001 4.120 0.002 0.000 0.252 55 V C 2.333 178.449 176.094 0.037 0.000 1.067 55 V CA 1.821 64.146 62.300 0.041 0.000 1.081 55 V CB -0.323 31.528 31.823 0.046 0.000 0.686 55 V HN 0.514 nan 8.190 nan 0.000 0.468 56 G N -0.423 108.394 108.800 0.029 0.000 2.509 56 G HA2 0.024 3.985 3.960 0.002 0.000 0.218 56 G HA3 0.024 3.985 3.960 0.002 0.000 0.218 56 G C 0.894 175.807 174.900 0.023 0.000 1.124 56 G CA 0.621 45.736 45.100 0.025 0.000 0.776 56 G HN 0.770 nan 8.290 nan 0.000 0.547 66 T N -2.358 112.201 114.554 0.008 0.000 2.868 66 T HA 0.275 4.626 4.350 0.002 0.000 0.292 66 T C -1.752 172.952 174.700 0.007 0.000 1.028 66 T CA -1.368 60.736 62.100 0.007 0.000 1.059 66 T CB 1.032 69.905 68.868 0.008 0.000 0.991 66 T HN 0.451 nan 8.240 nan 0.000 0.531 67 P HA -0.179 nan 4.420 nan 0.000 0.216 67 P C 1.511 178.816 177.300 0.008 0.000 1.150 67 P CA 1.180 64.284 63.100 0.007 0.000 0.843 67 P CB 0.059 31.763 31.700 0.006 0.000 0.787 68 R N 0.160 120.665 120.500 0.008 0.000 2.075 68 R HA -0.131 4.210 4.340 0.002 0.000 0.232 68 R C 2.504 178.811 176.300 0.011 0.000 1.126 68 R CA 1.511 57.616 56.100 0.010 0.000 0.963 68 R CB -0.490 29.816 30.300 0.009 0.000 0.858 68 R HN 0.165 nan 8.270 nan 0.000 0.435 69 Q N -0.196 119.611 119.800 0.011 0.000 2.124 69 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 69 Q C 2.206 178.213 176.000 0.011 0.000 0.977 69 Q CA 1.758 57.568 55.803 0.012 0.000 0.850 69 Q CB 0.047 28.792 28.738 0.012 0.000 0.901 69 Q HN 0.501 nan 8.270 nan 0.000 0.429 70 Q N 0.482 120.287 119.800 0.010 0.000 2.046 70 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 70 Q C 1.910 177.915 176.000 0.009 0.000 0.975 70 Q CA 1.141 56.949 55.803 0.009 0.000 0.836 70 Q CB 0.065 28.808 28.738 0.007 0.000 0.896 70 Q HN 0.380 nan 8.270 nan 0.000 0.428 71 E N 0.438 120.644 120.200 0.010 0.000 2.070 71 E HA -0.241 4.110 4.350 0.002 0.000 0.197 71 E C 1.986 178.594 176.600 0.013 0.000 1.004 71 E CA 1.109 57.516 56.400 0.011 0.000 0.805 71 E CB -0.173 29.533 29.700 0.011 0.000 0.744 71 E HN 0.365 nan 8.360 nan 0.000 0.451 72 A N 1.189 124.018 122.820 0.014 0.000 1.902 72 A HA -0.164 4.157 4.320 0.002 0.000 0.217 72 A C 2.160 179.753 177.584 0.014 0.000 1.181 72 A CA 1.053 53.100 52.037 0.015 0.000 0.623 72 A CB -0.507 18.503 19.000 0.017 0.000 0.818 72 A HN 0.226 nan 8.150 nan 0.000 0.443 73 L N -0.112 121.118 121.223 0.013 0.000 2.046 73 L HA -0.057 4.284 4.340 0.002 0.000 0.208 73 L C 2.625 179.500 176.870 0.009 0.000 1.077 73 L CA 2.217 57.063 54.840 0.010 0.000 0.747 73 L CB -0.951 41.113 42.059 0.008 0.000 0.896 73 L HN 0.339 nan 8.230 nan 0.000 0.432 74 A N -0.577 122.249 122.820 0.010 0.000 1.883 74 A HA -0.216 4.105 4.320 0.002 0.000 0.217 74 A C 2.258 179.850 177.584 0.014 0.000 1.186 74 A CA 2.017 54.060 52.037 0.011 0.000 0.624 74 A CB -1.066 17.941 19.000 0.011 0.000 0.822 74 A HN 0.497 nan 8.150 nan 0.000 0.444 75 L N -0.122 121.111 121.223 0.016 0.000 2.017 75 L HA -0.110 4.231 4.340 0.002 0.000 0.208 75 L C 2.617 179.497 176.870 0.018 0.000 1.073 75 L CA 2.660 57.513 54.840 0.022 0.000 0.745 75 L CB -0.957 41.117 42.059 0.024 0.000 0.894 75 L HN 0.367 nan 8.230 nan 0.000 0.432 76 S N -0.734 114.971 115.700 0.009 0.000 2.365 76 S HA -0.251 4.220 4.470 0.002 0.000 0.225 76 S C 1.771 176.369 174.600 -0.003 0.000 1.039 76 S CA 1.782 59.980 58.200 -0.004 0.000 1.033 76 S CB -0.539 62.661 63.200 0.001 0.000 0.887 76 S HN 0.622 nan 8.310 nan 0.000 0.447 77 D N 0.869 121.271 120.400 0.004 0.000 2.104 77 D HA -0.122 4.519 4.640 0.002 0.000 0.194 77 D C 2.004 178.313 176.300 0.015 0.000 0.994 77 D CA 1.435 55.438 54.000 0.005 0.000 0.830 77 D CB -0.591 40.211 40.800 0.004 0.000 0.959 77 D HN 0.708 nan 8.370 nan 0.000 0.452 78 E N 0.325 120.539 120.200 0.023 0.000 2.051 78 E HA -0.160 4.191 4.350 0.002 0.000 0.192 78 E C 2.318 178.950 176.600 0.053 0.000 0.991 78 E CA 0.683 57.105 56.400 0.037 0.000 0.799 78 E CB -0.138 29.585 29.700 0.039 0.000 0.748 78 E HN 0.224 nan 8.360 nan 0.000 0.449 79 L N 0.594 121.847 121.223 0.050 0.000 2.046 79 L HA -0.181 4.160 4.340 0.002 0.000 0.208 79 L C 2.615 179.520 176.870 0.058 0.000 1.077 79 L CA 0.925 55.811 54.840 0.078 0.000 0.747 79 L CB -0.356 41.713 42.059 0.016 0.000 0.896 79 L HN 0.247 nan 8.230 nan 0.000 0.432 80 I N -0.135 120.445 120.570 0.016 0.000 2.252 80 I HA -0.243 3.928 4.170 0.002 0.000 0.245 80 I C 2.816 178.958 176.117 0.041 0.000 1.102 80 I CA 1.065 62.375 61.300 0.017 0.000 1.385 80 I CB -0.444 37.554 38.000 -0.004 0.000 1.064 80 I HN 0.184 nan 8.210 nan 0.000 0.414 81 A N 0.353 123.197 122.820 0.040 0.000 1.933 81 A HA -0.272 4.049 4.320 0.002 0.000 0.218 81 A C 2.321 179.952 177.584 0.079 0.000 1.175 81 A CA 1.982 54.044 52.037 0.043 0.000 0.628 81 A CB -0.638 18.381 19.000 0.032 0.000 0.814 81 A HN 0.520 nan 8.150 nan 0.000 0.444 82 E N -0.601 119.666 120.200 0.112 0.000 2.051 82 E HA -0.201 4.150 4.350 0.002 0.000 0.192 82 E C 1.919 178.670 176.600 0.252 0.000 0.991 82 E CA 1.314 57.828 56.400 0.190 0.000 0.799 82 E CB -0.216 29.576 29.700 0.154 0.000 0.748 82 E HN 0.408 nan 8.360 nan 0.000 0.449 83 L N 1.661 122.989 121.223 0.174 0.000 1.989 83 L HA -0.193 4.148 4.340 0.002 0.000 0.211 83 L C 2.081 179.032 176.870 0.134 0.000 1.071 83 L CA 1.971 56.907 54.840 0.160 0.000 0.749 83 L CB -0.328 41.820 42.059 0.149 0.000 0.890 83 L HN 0.001 nan 8.230 nan 0.000 0.431 84 K N -0.913 119.540 120.400 0.089 0.000 2.283 84 K HA -0.012 4.309 4.320 0.002 0.000 0.202 84 K C 1.804 178.425 176.600 0.036 0.000 1.048 84 K CA 0.952 57.267 56.287 0.046 0.000 0.948 84 K CB -0.220 32.292 32.500 0.020 0.000 0.742 84 K HN 0.460 nan 8.250 nan 0.000 0.458 85 A N 0.701 123.553 122.820 0.053 0.000 2.208 85 A HA -0.001 4.320 4.320 0.002 0.000 0.209 85 A C -0.030 177.430 177.584 -0.206 0.000 1.161 85 A CA 0.474 52.472 52.037 -0.064 0.000 0.782 85 A CB -0.186 18.761 19.000 -0.089 0.000 0.816 85 A HN 0.194 nan 8.150 nan 0.000 0.477 86 H N -1.331 117.734 119.070 -0.009 0.000 2.573 86 H HA 0.402 4.959 4.556 0.002 0.000 0.351 86 H C 0.057 175.366 175.328 -0.032 0.000 1.163 86 H CA -0.607 55.425 56.048 -0.026 0.000 1.205 86 H CB 1.388 31.124 29.762 -0.043 0.000 1.605 86 H HN 0.101 nan 8.280 nan 0.000 0.525 87 D N 0.846 121.286 120.400 0.066 0.000 2.323 87 D HA 0.037 4.678 4.640 0.002 0.000 0.218 87 D C -0.114 176.181 176.300 -0.009 0.000 0.973 87 D CA 0.794 54.807 54.000 0.022 0.000 0.890 87 D CB 0.838 41.653 40.800 0.025 0.000 1.011 87 D HN 0.083 nan 8.370 nan 0.000 0.499 88 V N 2.971 122.851 119.914 -0.056 0.000 2.409 88 V HA 0.262 4.383 4.120 0.002 0.000 0.291 88 V C -0.394 175.581 176.094 -0.199 0.000 1.020 88 V CA -0.635 61.571 62.300 -0.157 0.000 0.848 88 V CB 2.414 34.053 31.823 -0.307 0.000 0.990 88 V HN -0.007 nan 8.190 nan 0.000 0.430 89 I N 5.806 126.259 120.570 -0.195 0.000 2.382 89 I HA 0.414 4.585 4.170 0.002 0.000 0.285 89 I C -0.200 175.741 176.117 -0.294 0.000 1.007 89 I CA -0.636 60.540 61.300 -0.207 0.000 1.142 89 I CB 1.593 39.529 38.000 -0.106 0.000 1.289 89 I HN 0.226 nan 8.210 nan 0.000 0.453 90 V N 7.655 127.334 119.914 -0.392 0.000 2.350 90 V HA 0.453 4.574 4.120 0.002 0.000 0.276 90 V C 0.248 176.128 176.094 -0.357 0.000 1.028 90 V CA -0.405 61.600 62.300 -0.490 0.000 0.860 90 V CB 1.819 33.176 31.823 -0.776 0.000 0.990 90 V HN 0.441 nan 8.190 nan 0.000 0.453 91 I N 4.440 124.831 120.570 -0.299 0.000 2.382 91 I HA 0.568 4.739 4.170 0.002 0.000 0.285 91 I C 0.524 176.513 176.117 -0.214 0.000 1.007 91 I CA -0.517 60.646 61.300 -0.228 0.000 1.142 91 I CB 1.676 39.598 38.000 -0.129 0.000 1.289 91 I HN 0.639 nan 8.210 nan 0.000 0.453 92 A N 5.431 128.125 122.820 -0.210 0.000 2.347 92 A HA 0.700 5.021 4.320 0.002 0.000 0.287 92 A C 0.425 177.910 177.584 -0.165 0.000 1.199 92 A CA -0.240 51.695 52.037 -0.170 0.000 0.851 92 A CB 0.230 19.140 19.000 -0.149 0.000 1.118 92 A HN 0.838 nan 8.150 nan 0.000 0.525 93 A N 5.584 128.320 122.820 -0.140 0.000 3.204 93 A HA 0.616 4.937 4.320 0.002 0.000 0.327 93 A C -2.617 174.866 177.584 -0.168 0.000 0.998 93 A CA -1.403 50.555 52.037 -0.132 0.000 0.891 93 A CB 0.116 19.091 19.000 -0.040 0.000 1.061 93 A HN 0.614 nan 8.150 nan 0.000 0.478 94 P HA 0.042 nan 4.420 nan 0.000 0.267 94 P C -0.179 176.822 177.300 -0.499 0.000 1.200 94 P CA 0.133 63.014 63.100 -0.365 0.000 0.772 94 P CB 0.631 32.030 31.700 -0.502 0.000 0.855 95 M N 3.611 122.999 119.600 -0.353 0.000 2.157 95 M HA 0.310 4.791 4.480 0.002 0.000 0.354 95 M C -1.493 174.663 176.300 -0.241 0.000 1.170 95 M CA -0.425 54.704 55.300 -0.285 0.000 1.060 95 M CB 0.304 32.806 32.600 -0.164 0.000 1.615 95 M HN 0.197 nan 8.290 nan 0.000 0.460 96 Y N 4.099 124.333 120.300 -0.109 0.000 2.331 96 Y HA 0.356 4.907 4.550 0.001 0.000 0.334 96 Y C 0.143 175.958 175.900 -0.142 0.000 0.960 96 Y CA -1.412 56.614 58.100 -0.124 0.000 1.130 96 Y CB 0.939 39.349 38.460 -0.083 0.000 1.164 96 Y HN 0.834 nan 8.280 nan 0.000 0.458 97 N N 3.692 122.355 118.700 -0.061 0.000 2.725 97 N HA -0.259 4.482 4.740 0.002 0.000 0.251 97 N C -0.238 175.273 175.510 0.003 0.000 1.031 97 N CA 1.293 54.284 53.050 -0.098 0.000 0.720 97 N CB -1.375 37.130 38.487 0.030 0.000 0.930 97 N HN 0.855 nan 8.380 nan 0.000 0.543 98 F N -3.865 116.062 119.950 -0.039 0.000 2.935 98 F HA -0.312 4.216 4.527 0.001 0.000 0.317 98 F C 1.059 176.800 175.800 -0.099 0.000 0.699 98 F CA 1.054 58.994 58.000 -0.099 0.000 1.127 98 F CB -1.450 37.500 39.000 -0.082 0.000 1.491 98 F HN 0.366 nan 8.300 nan 0.000 0.337 99 N N 0.380 119.094 118.700 0.023 0.000 2.619 99 N HA 0.670 5.411 4.740 0.002 0.000 0.294 99 N C 0.103 175.576 175.510 -0.062 0.000 1.279 99 N CA -0.386 52.641 53.050 -0.039 0.000 0.867 99 N CB 1.401 39.860 38.487 -0.046 0.000 1.329 99 N HN 0.144 nan 8.380 nan 0.000 0.557 100 I N -0.915 119.623 120.570 -0.054 0.000 3.138 100 I HA 0.282 4.453 4.170 0.002 0.000 0.288 100 I C 0.995 177.058 176.117 -0.090 0.000 1.148 100 I CA -0.741 60.521 61.300 -0.064 0.000 1.315 100 I CB 0.367 38.399 38.000 0.053 0.000 1.426 100 I HN 0.446 nan 8.210 nan 0.000 0.615 101 S N 1.649 117.253 115.700 -0.160 0.000 2.579 101 S HA 0.095 4.566 4.470 0.002 0.000 0.275 101 S C 0.932 175.528 174.600 -0.007 0.000 1.345 101 S CA -0.090 58.105 58.200 -0.010 0.000 1.031 101 S CB 0.969 64.170 63.200 0.002 0.000 0.892 101 S HN 0.744 nan 8.310 nan 0.000 0.529 102 T N 2.426 117.006 114.554 0.044 0.000 2.881 102 T HA -0.103 4.248 4.350 0.002 0.000 0.270 102 T C 1.749 176.437 174.700 -0.020 0.000 1.068 102 T CA 1.675 63.779 62.100 0.006 0.000 1.131 102 T CB -0.370 68.508 68.868 0.018 0.000 0.871 102 T HN 0.668 nan 8.240 nan 0.000 0.479 103 Q N 0.652 120.441 119.800 -0.017 0.000 2.084 103 Q HA 0.006 4.347 4.340 0.002 0.000 0.202 103 Q C 2.182 178.118 176.000 -0.107 0.000 0.978 103 Q CA 0.953 56.730 55.803 -0.044 0.000 0.844 103 Q CB -0.576 28.142 28.738 -0.033 0.000 0.898 103 Q HN 0.349 nan 8.270 nan 0.000 0.426 104 L N 0.580 121.692 121.223 -0.185 0.000 2.072 104 L HA -0.091 4.250 4.340 0.002 0.000 0.205 104 L C 1.992 178.591 176.870 -0.453 0.000 1.079 104 L CA 1.832 56.446 54.840 -0.378 0.000 0.752 104 L CB -0.454 41.340 42.059 -0.442 0.000 0.906 104 L HN 0.087 nan 8.230 nan 0.000 0.436 105 K N -0.621 119.634 120.400 -0.241 0.000 2.063 105 K HA -0.208 4.113 4.320 0.002 0.000 0.208 105 K C 1.881 178.457 176.600 -0.040 0.000 1.048 105 K CA 1.637 57.859 56.287 -0.109 0.000 0.928 105 K CB -0.067 32.424 32.500 -0.015 0.000 0.713 105 K HN 0.375 nan 8.250 nan 0.000 0.442 106 N N 0.093 118.778 118.700 -0.024 0.000 2.149 106 N HA -0.207 4.534 4.740 0.002 0.000 0.188 106 N C 1.533 177.071 175.510 0.046 0.000 1.019 106 N CA 1.175 54.236 53.050 0.018 0.000 0.857 106 N CB -0.519 37.979 38.487 0.018 0.000 0.997 106 N HN 0.316 nan 8.380 nan 0.000 0.426 107 Y N 0.803 121.040 120.300 -0.105 0.000 2.097 107 Y HA -0.224 4.325 4.550 -0.001 0.000 0.282 107 Y C 1.925 177.873 175.900 0.081 0.000 1.152 107 Y CA 1.547 59.608 58.100 -0.064 0.000 1.136 107 Y CB -0.477 37.879 38.460 -0.175 0.000 0.975 107 Y HN -0.129 nan 8.280 nan 0.000 0.498 108 F N 0.957 120.878 119.950 -0.049 0.000 2.126 108 F HA -0.227 4.302 4.527 0.003 0.000 0.299 108 F C 2.239 177.984 175.800 -0.092 0.000 1.096 108 F CA 1.583 59.450 58.000 -0.223 0.000 1.255 108 F CB -1.233 37.358 39.000 -0.682 0.000 0.997 108 F HN 0.154 nan 8.300 nan 0.000 0.479 109 D N -0.182 120.291 120.400 0.122 0.000 2.263 109 D HA -0.099 4.542 4.640 0.002 0.000 0.208 109 D C 2.353 178.704 176.300 0.085 0.000 0.971 109 D CA 0.798 54.861 54.000 0.106 0.000 0.867 109 D CB -0.165 40.679 40.800 0.073 0.000 0.929 109 D HN 0.263 nan 8.370 nan 0.000 0.492 110 L N -0.302 120.939 121.223 0.029 0.000 2.477 110 L HA 0.053 4.394 4.340 0.002 0.000 0.220 110 L C 2.013 178.872 176.870 -0.020 0.000 1.106 110 L CA 0.133 54.974 54.840 0.001 0.000 0.851 110 L CB 0.429 42.472 42.059 -0.027 0.000 0.994 110 L HN -0.104 nan 8.230 nan 0.000 0.462 111 V N 0.164 120.054 119.914 -0.040 0.000 2.878 111 V HA 0.137 4.258 4.120 0.002 0.000 0.250 111 V C 1.326 177.499 176.094 0.132 0.000 1.075 111 V CA 0.504 62.789 62.300 -0.024 0.000 1.096 111 V CB 0.093 31.813 31.823 -0.172 0.000 0.724 111 V HN 0.307 nan 8.190 nan 0.000 0.467 112 A N 1.498 124.476 122.820 0.264 0.000 2.395 112 A HA 0.568 4.889 4.320 0.002 0.000 0.286 112 A C 0.288 178.080 177.584 0.346 0.000 1.193 112 A CA 0.142 52.392 52.037 0.355 0.000 0.852 112 A CB -0.197 19.060 19.000 0.428 0.000 1.118 112 A HN 0.474 nan 8.150 nan 0.000 0.524 113 R N 2.077 122.744 120.500 0.280 0.000 2.512 113 R HA 0.447 4.788 4.340 0.002 0.000 0.291 113 R C -0.382 175.649 176.300 -0.448 0.000 1.097 113 R CA -0.429 55.687 56.100 0.027 0.000 0.940 113 R CB 1.984 32.279 30.300 -0.009 0.000 1.198 113 R HN 0.891 nan 8.270 nan 0.000 0.429 114 A N 1.179 123.621 122.820 -0.631 0.000 2.540 114 A HA 0.399 4.720 4.320 0.002 0.000 0.239 114 A C 1.366 178.606 177.584 -0.573 0.000 1.061 114 A CA 1.295 52.683 52.037 -1.082 0.000 0.758 114 A CB -0.147 18.648 19.000 -0.341 0.000 0.991 114 A HN 1.061 nan 8.150 nan 0.000 0.502 115 G N 0.607 109.058 108.800 -0.582 0.000 2.212 115 G HA2 -0.251 3.710 3.960 0.002 0.000 0.266 115 G HA3 -0.251 3.710 3.960 0.002 0.000 0.266 115 G C 0.686 175.438 174.900 -0.245 0.000 0.978 115 G CA 0.912 45.831 45.100 -0.301 0.000 0.632 115 G HN 1.391 nan 8.290 nan 0.000 0.537 116 V N -0.125 119.615 119.914 -0.290 0.000 3.054 116 V HA 0.189 4.310 4.120 0.002 0.000 0.227 116 V C 2.404 178.409 176.094 -0.149 0.000 1.252 116 V CA 2.410 64.606 62.300 -0.173 0.000 1.279 116 V CB 0.229 31.978 31.823 -0.123 0.000 1.118 116 V HN 0.732 nan 8.190 nan 0.000 0.504 117 T N -1.059 113.403 114.554 -0.153 0.000 3.023 117 T HA 0.364 4.715 4.350 0.002 0.000 0.253 117 T C -0.035 174.657 174.700 -0.013 0.000 1.038 117 T CA 0.045 62.113 62.100 -0.053 0.000 0.962 117 T CB -0.085 68.800 68.868 0.029 0.000 1.018 117 T HN 0.428 nan 8.240 nan 0.000 0.521 118 F N 0.204 120.021 119.950 -0.222 0.000 2.668 118 F HA 0.794 5.322 4.527 0.000 0.000 0.309 118 F C -1.228 174.368 175.800 -0.340 0.000 1.117 118 F CA -1.660 56.124 58.000 -0.361 0.000 0.951 118 F CB 1.362 40.016 39.000 -0.576 0.000 1.323 118 F HN 0.146 nan 8.300 nan 0.000 0.451 119 R N 0.862 121.190 120.500 -0.287 0.000 2.795 119 R HA 0.602 4.943 4.340 0.002 0.000 0.275 119 R C -2.273 173.901 176.300 -0.211 0.000 0.981 119 R CA -0.939 54.978 56.100 -0.306 0.000 0.917 119 R CB 1.666 31.864 30.300 -0.169 0.000 1.202 119 R HN 0.735 nan 8.270 nan 0.000 0.469 120 Y N 0.985 121.311 120.300 0.044 0.000 2.316 120 Y HA 0.318 4.869 4.550 0.001 0.000 0.331 120 Y C 0.868 176.779 175.900 0.019 0.000 1.083 120 Y CA 0.212 58.354 58.100 0.069 0.000 1.206 120 Y CB 1.786 40.300 38.460 0.089 0.000 1.195 120 Y HN 0.802 nan 8.280 nan 0.000 0.497 121 T N -1.846 112.806 114.554 0.162 0.000 2.907 121 T HA 0.245 4.595 4.350 0.002 0.000 0.290 121 T C 0.916 175.664 174.700 0.081 0.000 1.066 121 T CA -0.837 61.315 62.100 0.085 0.000 1.012 121 T CB 1.661 70.548 68.868 0.032 0.000 1.184 121 T HN 0.753 nan 8.240 nan 0.000 0.522 122 E N 0.439 120.669 120.200 0.049 0.000 2.187 122 E HA -0.236 4.115 4.350 0.002 0.000 0.199 122 E C 1.101 177.723 176.600 0.037 0.000 1.004 122 E CA 1.597 58.020 56.400 0.037 0.000 0.813 122 E CB -0.132 29.582 29.700 0.023 0.000 0.736 122 E HN 0.596 nan 8.360 nan 0.000 0.468 123 N N -0.128 118.592 118.700 0.033 0.000 2.336 123 N HA 0.110 4.851 4.740 0.002 0.000 0.189 123 N C 0.476 176.009 175.510 0.037 0.000 1.113 123 N CA 0.902 53.968 53.050 0.027 0.000 0.858 123 N CB 1.342 39.836 38.487 0.012 0.000 0.970 123 N HN 0.263 nan 8.380 nan 0.000 0.471 124 G N 1.127 109.964 108.800 0.062 0.000 2.355 124 G HA2 -0.081 3.880 3.960 0.002 0.000 0.619 124 G HA3 -0.081 3.880 3.960 0.002 0.000 0.619 124 G C -3.246 171.703 174.900 0.082 0.000 1.337 124 G CA -1.075 44.078 45.100 0.088 0.000 0.993 124 G HN -0.143 nan 8.290 nan 0.000 0.599 125 P HA 0.329 nan 4.420 nan 0.000 0.269 125 P C -0.613 176.537 177.300 -0.249 0.000 1.209 125 P CA 0.420 63.457 63.100 -0.105 0.000 0.776 125 P CB 0.985 32.541 31.700 -0.241 0.000 0.876 126 E N 0.438 120.476 120.200 -0.270 0.000 2.272 126 E HA 0.429 4.780 4.350 0.002 0.000 0.269 126 E C 0.029 176.464 176.600 -0.276 0.000 0.877 126 E CA -0.893 55.360 56.400 -0.245 0.000 0.755 126 E CB 2.356 31.974 29.700 -0.136 0.000 1.192 126 E HN 0.481 nan 8.360 nan 0.000 0.422 127 G N 1.635 110.264 108.800 -0.285 0.000 2.467 127 G HA2 0.296 4.257 3.960 0.002 0.000 0.257 127 G HA3 0.296 4.257 3.960 0.002 0.000 0.257 127 G C 0.443 175.255 174.900 -0.147 0.000 1.227 127 G CA -0.238 44.721 45.100 -0.236 0.000 0.835 127 G HN 0.463 nan 8.290 nan 0.000 0.556 128 L N 1.276 122.429 121.223 -0.117 0.000 2.766 128 L HA 0.166 4.507 4.340 0.002 0.000 0.242 128 L C 0.219 177.046 176.870 -0.071 0.000 1.136 128 L CA -0.000 54.783 54.840 -0.094 0.000 0.933 128 L CB 0.730 42.728 42.059 -0.102 0.000 1.241 128 L HN 0.213 nan 8.230 nan 0.000 0.522 129 V N 1.139 121.011 119.914 -0.070 0.000 2.258 129 V HA 0.180 4.301 4.120 0.002 0.000 0.258 129 V C 0.551 176.616 176.094 -0.049 0.000 1.121 129 V CA -0.242 62.030 62.300 -0.047 0.000 0.942 129 V CB 0.278 32.079 31.823 -0.036 0.000 1.170 129 V HN 0.317 nan 8.190 nan 0.000 0.487 130 T N -0.072 114.457 114.554 -0.041 0.000 2.952 130 T HA 0.682 5.033 4.350 0.002 0.000 0.286 130 T C 0.972 175.658 174.700 -0.025 0.000 1.024 130 T CA 0.056 62.133 62.100 -0.039 0.000 1.029 130 T CB 1.795 70.639 68.868 -0.039 0.000 1.094 130 T HN 1.343 nan 8.240 nan 0.000 0.515 131 G N 1.070 109.857 108.800 -0.022 0.000 2.160 131 G HA2 -0.186 3.775 3.960 0.002 0.000 0.251 131 G HA3 -0.186 3.775 3.960 0.002 0.000 0.251 131 G C -0.031 174.864 174.900 -0.008 0.000 1.008 131 G CA -0.013 45.081 45.100 -0.011 0.000 0.724 131 G HN 0.789 nan 8.290 nan 0.000 0.514 132 K N 0.046 120.436 120.400 -0.015 0.000 2.095 132 K HA 0.638 4.959 4.320 0.002 0.000 0.252 132 K C 0.310 176.896 176.600 -0.024 0.000 0.977 132 K CA -0.462 55.815 56.287 -0.017 0.000 0.900 132 K CB 1.316 33.803 32.500 -0.021 0.000 1.060 132 K HN 0.307 nan 8.250 nan 0.000 0.449 133 K N 0.718 121.099 120.400 -0.031 0.000 2.376 133 K HA 0.572 4.893 4.320 0.002 0.000 0.257 133 K C -0.926 175.622 176.600 -0.085 0.000 0.939 133 K CA -0.621 55.642 56.287 -0.040 0.000 0.809 133 K CB 2.085 34.579 32.500 -0.010 0.000 1.121 133 K HN 0.676 nan 8.250 nan 0.000 0.425 134 A N 3.314 126.068 122.820 -0.109 0.000 2.340 134 A HA 0.752 5.072 4.320 0.002 0.000 0.331 134 A C -0.891 176.561 177.584 -0.220 0.000 1.140 134 A CA -0.749 51.186 52.037 -0.171 0.000 0.801 134 A CB 0.418 19.318 19.000 -0.167 0.000 1.234 134 A HN 0.638 nan 8.150 nan 0.000 0.469 135 I N 1.619 122.019 120.570 -0.283 0.000 2.447 135 I HA 0.358 4.529 4.170 0.002 0.000 0.287 135 I C -0.544 175.349 176.117 -0.373 0.000 1.023 135 I CA -0.382 60.731 61.300 -0.312 0.000 1.083 135 I CB 2.002 39.827 38.000 -0.291 0.000 1.245 135 I HN 0.271 nan 8.210 nan 0.000 0.434 136 V N 7.143 126.782 119.914 -0.459 0.000 2.370 136 V HA 0.423 4.544 4.120 0.002 0.000 0.279 136 V C 0.153 176.079 176.094 -0.280 0.000 1.029 136 V CA -0.425 61.635 62.300 -0.401 0.000 0.870 136 V CB 1.404 32.890 31.823 -0.562 0.000 0.984 136 V HN 0.474 nan 8.190 nan 0.000 0.451 137 I N 4.452 124.899 120.570 -0.206 0.000 2.330 137 I HA 0.306 4.477 4.170 0.002 0.000 0.286 137 I C 0.216 176.266 176.117 -0.113 0.000 1.025 137 I CA 0.141 61.361 61.300 -0.133 0.000 1.197 137 I CB 1.454 39.394 38.000 -0.100 0.000 1.358 137 I HN 0.552 nan 8.210 nan 0.000 0.467 138 T N 5.008 119.492 114.554 -0.117 0.000 2.815 138 T HA 0.440 4.791 4.350 0.002 0.000 0.289 138 T C -0.198 174.504 174.700 0.004 0.000 1.000 138 T CA -0.526 61.527 62.100 -0.078 0.000 0.958 138 T CB 0.599 69.415 68.868 -0.086 0.000 0.944 138 T HN 0.605 nan 8.240 nan 0.000 0.442 139 S N 5.009 120.709 115.700 -0.001 0.000 2.475 139 S HA 0.889 5.360 4.470 0.002 0.000 0.298 139 S C -0.575 174.053 174.600 0.046 0.000 1.119 139 S CA -1.084 57.139 58.200 0.039 0.000 1.085 139 S CB 1.571 64.781 63.200 0.017 0.000 1.028 139 S HN 0.713 nan 8.310 nan 0.000 0.489 140 R N 0.476 121.034 120.500 0.098 0.000 2.698 140 R HA 0.632 4.973 4.340 0.002 0.000 0.275 140 R C 1.255 177.601 176.300 0.077 0.000 1.001 140 R CA -0.309 55.858 56.100 0.112 0.000 0.896 140 R CB 0.922 31.372 30.300 0.251 0.000 1.218 140 R HN 0.743 nan 8.270 nan 0.000 0.462 141 G N 0.712 109.531 108.800 0.032 0.000 2.404 141 G HA2 -0.043 3.918 3.960 0.002 0.000 0.215 141 G HA3 -0.043 3.918 3.960 0.002 0.000 0.215 141 G C 0.619 175.418 174.900 -0.168 0.000 1.174 141 G CA 0.828 45.884 45.100 -0.073 0.000 0.780 141 G HN 0.589 nan 8.290 nan 0.000 0.537 142 G N -0.750 108.007 108.800 -0.071 0.000 2.543 142 G HA2 0.531 4.492 3.960 0.002 0.000 0.267 142 G HA3 0.531 4.492 3.960 0.002 0.000 0.267 142 G C -0.853 173.994 174.900 -0.090 0.000 1.406 142 G CA -0.860 44.170 45.100 -0.116 0.000 1.048 142 G HN 0.200 nan 8.290 nan 0.000 0.548 143 I N 0.250 120.665 120.570 -0.258 0.000 2.411 143 I HA 0.352 4.523 4.170 0.002 0.000 0.284 143 I C -0.190 175.700 176.117 -0.378 0.000 1.012 143 I CA -0.587 60.605 61.300 -0.180 0.000 1.119 143 I CB 1.807 39.793 38.000 -0.023 0.000 1.261 143 I HN 0.590 nan 8.210 nan 0.000 0.448 144 H N 3.635 122.748 119.070 0.071 0.000 3.457 144 H HA 0.159 4.717 4.556 0.002 0.000 0.255 144 H C 0.519 175.843 175.328 -0.007 0.000 1.082 144 H CA -0.349 55.739 56.048 0.067 0.000 1.189 144 H CB 0.764 30.601 29.762 0.125 0.000 1.511 144 H HN 0.449 nan 8.280 nan 0.000 0.527 145 K N 2.541 122.939 120.400 -0.003 0.000 2.491 145 K HA -0.111 4.210 4.320 0.002 0.000 0.279 145 K C -0.215 176.297 176.600 -0.147 0.000 1.026 145 K CA 0.616 56.767 56.287 -0.227 0.000 1.070 145 K CB 0.223 32.371 32.500 -0.586 0.000 0.887 145 K HN 0.180 nan 8.250 nan 0.000 0.481 146 D N 1.096 121.424 120.400 -0.120 0.000 3.012 146 D HA -0.159 4.482 4.640 0.002 0.000 0.222 146 D C 0.038 176.323 176.300 -0.026 0.000 1.167 146 D CA 1.511 55.469 54.000 -0.069 0.000 0.854 146 D CB -1.203 39.547 40.800 -0.084 0.000 1.107 146 D HN 0.740 nan 8.370 nan 0.000 0.421 147 G N -0.306 108.497 108.800 0.005 0.000 2.568 147 G HA2 0.572 4.533 3.960 0.002 0.000 0.313 147 G HA3 0.572 4.533 3.960 0.002 0.000 0.313 147 G C -1.595 173.332 174.900 0.045 0.000 1.227 147 G CA -0.873 44.244 45.100 0.028 0.000 0.979 147 G HN -0.177 nan 8.290 nan 0.000 0.486 148 P HA -0.036 nan 4.420 nan 0.000 0.226 148 P C 1.470 178.786 177.300 0.027 0.000 1.153 148 P CA 1.324 64.437 63.100 0.021 0.000 0.777 148 P CB 0.166 31.868 31.700 0.003 0.000 0.794 149 T N -4.921 109.686 114.554 0.088 0.000 3.107 149 T HA 0.052 4.403 4.350 0.002 0.000 0.249 149 T C 0.564 175.347 174.700 0.139 0.000 1.096 149 T CA -0.143 62.024 62.100 0.111 0.000 1.012 149 T CB -0.553 68.489 68.868 0.290 0.000 0.977 149 T HN -0.148 nan 8.240 nan 0.000 0.527 150 D N 1.526 122.002 120.400 0.125 0.000 2.494 150 D HA 0.193 4.834 4.640 0.002 0.000 0.217 150 D C 0.758 177.099 176.300 0.068 0.000 1.153 150 D CA -0.738 53.320 54.000 0.098 0.000 0.954 150 D CB 0.312 41.194 40.800 0.137 0.000 1.034 150 D HN 0.066 nan 8.370 nan 0.000 0.518 151 L N 3.261 124.520 121.223 0.060 0.000 2.477 151 L HA 0.059 4.400 4.340 0.002 0.000 0.220 151 L C 2.286 179.224 176.870 0.114 0.000 1.106 151 L CA 0.274 55.151 54.840 0.061 0.000 0.851 151 L CB -0.790 41.281 42.059 0.021 0.000 0.994 151 L HN 0.264 nan 8.230 nan 0.000 0.462 152 V N 0.168 120.151 119.914 0.115 0.000 2.295 152 V HA -0.278 3.843 4.120 0.002 0.000 0.246 152 V C 2.576 178.810 176.094 0.234 0.000 1.049 152 V CA 2.232 64.650 62.300 0.195 0.000 1.024 152 V CB -0.671 31.227 31.823 0.124 0.000 0.648 152 V HN 0.419 nan 8.190 nan 0.000 0.447 153 T N 0.983 115.602 114.554 0.108 0.000 2.622 153 T HA -0.105 4.246 4.350 0.002 0.000 0.266 153 T C 0.023 174.701 174.700 -0.036 0.000 1.047 153 T CA 2.111 64.158 62.100 -0.089 0.000 1.159 153 T CB -1.372 67.353 68.868 -0.239 0.000 0.863 153 T HN 0.505 nan 8.240 nan 0.000 0.422 154 P HA -0.106 nan 4.420 nan 0.000 0.219 154 P C 1.287 178.676 177.300 0.149 0.000 1.150 154 P CA 1.117 64.254 63.100 0.063 0.000 0.814 154 P CB -0.196 31.536 31.700 0.053 0.000 0.787 155 Y N 1.330 121.667 120.300 0.062 0.000 2.181 155 Y HA -0.161 4.390 4.550 0.001 0.000 0.288 155 Y C 2.307 178.289 175.900 0.137 0.000 1.146 155 Y CA 1.378 59.528 58.100 0.083 0.000 1.164 155 Y CB -1.296 37.208 38.460 0.073 0.000 0.982 155 Y HN -0.255 nan 8.280 nan 0.000 0.515 156 L N -0.740 120.477 121.223 -0.011 0.000 2.046 156 L HA -0.227 4.114 4.340 0.002 0.000 0.208 156 L C 2.627 179.526 176.870 0.049 0.000 1.077 156 L CA 1.543 56.351 54.840 -0.054 0.000 0.747 156 L CB -0.789 41.418 42.059 0.246 0.000 0.896 156 L HN 0.148 nan 8.230 nan 0.000 0.432 157 S N -0.822 114.995 115.700 0.196 0.000 2.370 157 S HA -0.193 4.278 4.470 0.002 0.000 0.226 157 S C 2.005 176.631 174.600 0.042 0.000 1.033 157 S CA 1.926 60.229 58.200 0.172 0.000 1.011 157 S CB -0.279 63.033 63.200 0.188 0.000 0.852 157 S HN 0.460 nan 8.310 nan 0.000 0.457 158 T N 1.422 115.986 114.554 0.017 0.000 2.737 158 T HA -0.025 4.326 4.350 0.002 0.000 0.265 158 T C 1.458 176.111 174.700 -0.078 0.000 1.038 158 T CA 1.194 63.290 62.100 -0.007 0.000 1.144 158 T CB -0.432 68.453 68.868 0.029 0.000 0.866 158 T HN 0.421 nan 8.240 nan 0.000 0.434 159 F N 1.664 121.426 119.950 -0.314 0.000 2.102 159 F HA 0.018 4.547 4.527 0.003 0.000 0.298 159 F C 1.936 177.550 175.800 -0.310 0.000 1.105 159 F CA 1.125 58.873 58.000 -0.419 0.000 1.239 159 F CB -0.473 38.039 39.000 -0.813 0.000 0.991 159 F HN 0.026 nan 8.300 nan 0.000 0.474 160 L N -0.102 120.965 121.223 -0.260 0.000 2.046 160 L HA -0.135 4.206 4.340 0.002 0.000 0.208 160 L C 2.820 179.559 176.870 -0.218 0.000 1.077 160 L CA 1.325 56.023 54.840 -0.237 0.000 0.747 160 L CB -1.597 40.408 42.059 -0.090 0.000 0.896 160 L HN 0.346 nan 8.230 nan 0.000 0.432 161 G N -0.395 108.322 108.800 -0.138 0.000 2.440 161 G HA2 -0.339 3.622 3.960 0.002 0.000 0.218 161 G HA3 -0.339 3.622 3.960 0.002 0.000 0.218 161 G C 1.501 176.320 174.900 -0.135 0.000 1.154 161 G CA 0.609 45.649 45.100 -0.099 0.000 0.767 161 G HN 0.276 nan 8.290 nan 0.000 0.552 162 F N 2.170 121.918 119.950 -0.337 0.000 2.161 162 F HA -0.079 4.449 4.527 0.001 0.000 0.300 162 F C 2.425 178.002 175.800 -0.373 0.000 1.089 162 F CA 1.627 59.396 58.000 -0.385 0.000 1.282 162 F CB -0.057 38.629 39.000 -0.523 0.000 1.010 162 F HN 0.260 nan 8.300 nan 0.000 0.485 163 I N -2.958 117.404 120.570 -0.347 0.000 3.684 163 I HA 0.394 4.565 4.170 0.002 0.000 0.304 163 I C 1.495 177.494 176.117 -0.196 0.000 1.278 163 I CA 0.885 62.021 61.300 -0.272 0.000 1.272 163 I CB -0.349 37.489 38.000 -0.270 0.000 1.029 163 I HN 0.222 nan 8.210 nan 0.000 0.458 164 G N 1.979 110.664 108.800 -0.192 0.000 2.229 164 G HA2 -0.133 3.828 3.960 0.002 0.000 0.189 164 G HA3 -0.133 3.828 3.960 0.002 0.000 0.189 164 G C 0.095 174.936 174.900 -0.099 0.000 1.000 164 G CA -0.177 44.841 45.100 -0.135 0.000 0.663 164 G HN 0.352 nan 8.290 nan 0.000 0.493 165 I N 3.461 123.968 120.570 -0.105 0.000 2.241 165 I HA 0.242 4.413 4.170 0.002 0.000 0.294 165 I C 1.759 177.836 176.117 -0.066 0.000 1.145 165 I CA 0.566 61.821 61.300 -0.076 0.000 1.261 165 I CB 0.710 38.668 38.000 -0.071 0.000 1.475 165 I HN 0.242 nan 8.210 nan 0.000 0.533 166 T N -1.013 113.512 114.554 -0.048 0.000 3.044 166 T HA 0.022 4.373 4.350 0.002 0.000 0.250 166 T C 0.648 175.343 174.700 -0.008 0.000 1.081 166 T CA -0.082 62.002 62.100 -0.026 0.000 1.040 166 T CB 0.075 68.929 68.868 -0.023 0.000 0.962 166 T HN 0.338 nan 8.240 nan 0.000 0.506 167 D N 1.967 122.356 120.400 -0.018 0.000 2.456 167 D HA 0.391 5.032 4.640 0.002 0.000 0.219 167 D C -1.086 175.190 176.300 -0.039 0.000 1.126 167 D CA -0.394 53.600 54.000 -0.010 0.000 0.890 167 D CB 0.865 41.661 40.800 -0.006 0.000 1.025 167 D HN 0.103 nan 8.370 nan 0.000 0.511 168 V N 4.308 124.199 119.914 -0.037 0.000 2.577 168 V HA 0.387 4.508 4.120 0.002 0.000 0.303 168 V C 0.010 176.025 176.094 -0.132 0.000 1.042 168 V CA -0.917 61.294 62.300 -0.149 0.000 0.872 168 V CB 2.069 33.771 31.823 -0.201 0.000 0.998 168 V HN 0.280 nan 8.190 nan 0.000 0.423 169 K N 4.001 124.278 120.400 -0.205 0.000 2.221 169 K HA 0.685 5.006 4.320 0.002 0.000 0.258 169 K C -1.442 174.983 176.600 -0.292 0.000 0.944 169 K CA -0.379 55.851 56.287 -0.094 0.000 0.823 169 K CB 1.998 34.496 32.500 -0.002 0.000 1.113 169 K HN 0.449 nan 8.250 nan 0.000 0.431 170 F N 1.485 121.422 119.950 -0.020 0.000 2.436 170 F HA 0.303 4.831 4.527 0.001 0.000 0.340 170 F C -0.047 175.667 175.800 -0.143 0.000 1.113 170 F CA -0.908 56.986 58.000 -0.177 0.000 1.022 170 F CB 1.553 40.395 39.000 -0.262 0.000 1.128 170 F HN 0.055 nan 8.300 nan 0.000 0.466 171 V N 4.950 124.807 119.914 -0.095 0.000 2.357 171 V HA 0.354 4.475 4.120 0.002 0.000 0.284 171 V C -0.561 175.475 176.094 -0.097 0.000 1.018 171 V CA -0.868 61.438 62.300 0.010 0.000 0.841 171 V CB 0.954 32.804 31.823 0.046 0.000 0.991 171 V HN 0.466 nan 8.190 nan 0.000 0.437 172 F N 2.823 122.854 119.950 0.134 0.000 2.421 172 F HA 0.735 5.263 4.527 0.002 0.000 0.337 172 F C 0.532 176.384 175.800 0.086 0.000 1.105 172 F CA -0.563 57.506 58.000 0.114 0.000 1.049 172 F CB 1.818 40.883 39.000 0.108 0.000 1.139 172 F HN 0.502 nan 8.300 nan 0.000 0.479 173 A N 3.623 126.587 122.820 0.239 0.000 2.586 173 A HA 0.515 4.836 4.320 0.002 0.000 0.320 173 A C -0.533 177.153 177.584 0.170 0.000 1.281 173 A CA -0.587 51.549 52.037 0.165 0.000 0.775 173 A CB 0.141 19.202 19.000 0.101 0.000 1.122 173 A HN 0.763 nan 8.150 nan 0.000 0.470 174 E N 0.265 120.571 120.200 0.177 0.000 2.232 174 E HA 0.585 4.936 4.350 0.002 0.000 0.264 174 E C 0.730 177.409 176.600 0.131 0.000 0.973 174 E CA -0.478 56.017 56.400 0.158 0.000 0.849 174 E CB 1.487 31.279 29.700 0.154 0.000 1.198 174 E HN 1.254 nan 8.360 nan 0.000 0.407 175 G N 1.460 110.343 108.800 0.139 0.000 2.160 175 G HA2 -0.248 3.713 3.960 0.002 0.000 0.251 175 G HA3 -0.248 3.713 3.960 0.002 0.000 0.251 175 G C 0.766 175.726 174.900 0.101 0.000 1.008 175 G CA 0.152 45.383 45.100 0.218 0.000 0.724 175 G HN 0.470 nan 8.290 nan 0.000 0.514 176 I N 0.314 120.900 120.570 0.028 0.000 2.335 176 I HA -0.187 3.984 4.170 0.002 0.000 0.251 176 I C 2.846 178.934 176.117 -0.047 0.000 1.129 176 I CA 2.054 63.360 61.300 0.010 0.000 1.402 176 I CB -1.159 36.851 38.000 0.017 0.000 1.069 176 I HN 0.501 nan 8.210 nan 0.000 0.424 177 A N -1.250 121.460 122.820 -0.183 0.000 2.238 177 A HA -0.057 4.264 4.320 0.002 0.000 0.208 177 A C 1.134 178.564 177.584 -0.257 0.000 1.177 177 A CA 0.199 52.083 52.037 -0.255 0.000 0.804 177 A CB -0.565 18.215 19.000 -0.367 0.000 0.823 177 A HN 0.377 nan 8.150 nan 0.000 0.482 178 Y N 0.307 120.611 120.300 0.006 0.000 2.683 178 Y HA 0.433 4.985 4.550 0.003 0.000 0.297 178 Y C 1.282 177.183 175.900 0.003 0.000 1.147 178 Y CA -0.164 57.937 58.100 0.001 0.000 1.274 178 Y CB -0.298 38.159 38.460 -0.004 0.000 1.143 178 Y HN 0.433 nan 8.280 nan 0.000 0.527 179 G N -0.225 108.646 108.800 0.117 0.000 2.612 179 G HA2 -0.158 3.803 3.960 0.002 0.000 0.686 179 G HA3 -0.158 3.803 3.960 0.002 0.000 0.686 179 G C -2.179 172.757 174.900 0.060 0.000 1.274 179 G CA -0.973 44.173 45.100 0.076 0.000 0.849 179 G HN 0.004 nan 8.290 nan 0.000 0.595 180 P HA -0.020 nan 4.420 nan 0.000 0.216 180 P C 1.487 178.809 177.300 0.035 0.000 1.150 180 P CA 1.753 64.874 63.100 0.034 0.000 0.837 180 P CB 0.180 31.896 31.700 0.027 0.000 0.786 181 E N -0.994 119.228 120.200 0.037 0.000 2.047 181 E HA -0.144 4.207 4.350 0.002 0.000 0.191 181 E C 1.907 178.532 176.600 0.041 0.000 0.987 181 E CA 1.167 57.587 56.400 0.033 0.000 0.799 181 E CB -0.343 29.373 29.700 0.027 0.000 0.752 181 E HN -0.031 nan 8.360 nan 0.000 0.449 182 M N 0.339 119.975 119.600 0.060 0.000 2.159 182 M HA -0.095 4.386 4.480 0.002 0.000 0.263 182 M C 2.400 178.745 176.300 0.074 0.000 1.063 182 M CA 1.439 56.786 55.300 0.079 0.000 1.110 182 M CB -0.885 31.800 32.600 0.141 0.000 1.374 182 M HN 0.262 nan 8.290 nan 0.000 0.411 183 A N 0.140 122.999 122.820 0.065 0.000 1.898 183 A HA 0.054 4.375 4.320 0.002 0.000 0.216 183 A C 2.433 180.040 177.584 0.039 0.000 1.181 183 A CA 1.850 53.918 52.037 0.051 0.000 0.620 183 A CB -0.831 18.194 19.000 0.042 0.000 0.819 183 A HN 0.461 nan 8.150 nan 0.000 0.442 184 A N 0.055 122.894 122.820 0.032 0.000 1.883 184 A HA -0.206 4.115 4.320 0.002 0.000 0.217 184 A C 2.139 179.735 177.584 0.019 0.000 1.186 184 A CA 2.112 54.161 52.037 0.020 0.000 0.624 184 A CB -0.503 18.508 19.000 0.018 0.000 0.822 184 A HN 0.566 nan 8.150 nan 0.000 0.444 185 K N -0.326 120.091 120.400 0.028 0.000 2.057 185 K HA -0.105 4.216 4.320 0.002 0.000 0.207 185 K C 2.143 178.767 176.600 0.039 0.000 1.049 185 K CA 1.304 57.609 56.287 0.030 0.000 0.931 185 K CB -0.361 32.159 32.500 0.033 0.000 0.714 185 K HN 0.360 nan 8.250 nan 0.000 0.440 186 A N 1.065 123.915 122.820 0.051 0.000 1.883 186 A HA -0.240 4.081 4.320 0.002 0.000 0.217 186 A C 2.049 179.662 177.584 0.048 0.000 1.186 186 A CA 1.742 53.818 52.037 0.065 0.000 0.624 186 A CB -0.600 18.445 19.000 0.075 0.000 0.822 186 A HN 0.506 nan 8.150 nan 0.000 0.444 187 Q N 0.072 119.886 119.800 0.023 0.000 2.046 187 Q HA -0.139 4.202 4.340 0.002 0.000 0.200 187 Q C 2.525 178.503 176.000 -0.036 0.000 0.975 187 Q CA 2.077 57.874 55.803 -0.009 0.000 0.836 187 Q CB -0.282 28.442 28.738 -0.022 0.000 0.896 187 Q HN 0.854 nan 8.270 nan 0.000 0.428 188 S N 0.890 116.576 115.700 -0.023 0.000 2.368 188 S HA -0.162 4.309 4.470 0.002 0.000 0.224 188 S C 1.335 175.933 174.600 -0.003 0.000 1.029 188 S CA 1.304 59.485 58.200 -0.031 0.000 0.988 188 S CB -0.282 62.910 63.200 -0.015 0.000 0.838 188 S HN 0.214 nan 8.310 nan 0.000 0.462 189 D N 2.604 123.020 120.400 0.026 0.000 2.117 189 D HA 0.071 4.712 4.640 0.002 0.000 0.197 189 D C 2.285 178.629 176.300 0.074 0.000 0.987 189 D CA 1.482 55.515 54.000 0.055 0.000 0.829 189 D CB -0.738 40.104 40.800 0.070 0.000 0.961 189 D HN 0.536 nan 8.370 nan 0.000 0.460 190 A N 0.973 123.835 122.820 0.071 0.000 1.902 190 A HA -0.200 4.121 4.320 0.002 0.000 0.217 190 A C 2.052 179.684 177.584 0.080 0.000 1.181 190 A CA 1.422 53.514 52.037 0.091 0.000 0.623 190 A CB -0.364 18.685 19.000 0.083 0.000 0.818 190 A HN 0.130 nan 8.150 nan 0.000 0.443 191 K N -0.352 120.038 120.400 -0.016 0.000 2.057 191 K HA -0.061 4.260 4.320 0.002 0.000 0.207 191 K C 2.304 178.955 176.600 0.085 0.000 1.049 191 K CA 1.093 57.324 56.287 -0.095 0.000 0.931 191 K CB -0.307 31.932 32.500 -0.436 0.000 0.714 191 K HN 0.446 nan 8.250 nan 0.000 0.440 192 A N 1.498 124.355 122.820 0.062 0.000 1.902 192 A HA -0.107 4.214 4.320 0.002 0.000 0.217 192 A C 2.369 180.025 177.584 0.120 0.000 1.181 192 A CA 1.788 53.879 52.037 0.090 0.000 0.623 192 A CB -0.656 18.382 19.000 0.064 0.000 0.818 192 A HN 0.330 nan 8.150 nan 0.000 0.443 193 A N -0.010 122.888 122.820 0.130 0.000 1.902 193 A HA -0.106 4.215 4.320 0.002 0.000 0.217 193 A C 2.124 179.819 177.584 0.185 0.000 1.181 193 A CA 1.562 53.690 52.037 0.152 0.000 0.623 193 A CB -0.622 18.476 19.000 0.163 0.000 0.818 193 A HN 0.498 nan 8.150 nan 0.000 0.443 194 I N -0.048 120.660 120.570 0.229 0.000 2.179 194 I HA -0.256 3.915 4.170 0.002 0.000 0.242 194 I C 1.833 178.076 176.117 0.210 0.000 1.088 194 I CA 1.555 63.034 61.300 0.298 0.000 1.357 194 I CB -0.459 37.798 38.000 0.428 0.000 1.051 194 I HN 0.265 nan 8.210 nan 0.000 0.409 195 D N 0.271 120.796 120.400 0.208 0.000 2.144 195 D HA -0.156 4.485 4.640 0.002 0.000 0.199 195 D C 2.350 178.705 176.300 0.091 0.000 0.984 195 D CA 1.157 55.235 54.000 0.129 0.000 0.834 195 D CB -0.200 40.684 40.800 0.139 0.000 0.955 195 D HN 0.146 nan 8.370 nan 0.000 0.465 196 S N 0.029 115.795 115.700 0.110 0.000 2.359 196 S HA -0.105 4.366 4.470 0.002 0.000 0.224 196 S C 2.130 176.796 174.600 0.109 0.000 1.035 196 S CA 0.596 58.854 58.200 0.097 0.000 1.018 196 S CB -0.139 63.123 63.200 0.104 0.000 0.876 196 S HN 0.221 nan 8.310 nan 0.000 0.448 197 I N 0.717 121.376 120.570 0.149 0.000 2.252 197 I HA -0.130 4.041 4.170 0.002 0.000 0.245 197 I C 2.106 178.338 176.117 0.192 0.000 1.102 197 I CA 0.830 62.245 61.300 0.192 0.000 1.385 197 I CB -0.333 37.832 38.000 0.275 0.000 1.064 197 I HN 0.142 nan 8.210 nan 0.000 0.414 198 V N 0.653 120.643 119.914 0.126 0.000 2.490 198 V HA -0.233 3.888 4.120 0.002 0.000 0.250 198 V C 2.398 178.527 176.094 0.058 0.000 1.061 198 V CA 2.208 64.524 62.300 0.027 0.000 1.064 198 V CB -0.647 31.097 31.823 -0.131 0.000 0.670 198 V HN 0.603 nan 8.190 nan 0.000 0.461 199 S N -0.238 115.480 115.700 0.030 0.000 2.524 199 S HA 0.326 4.797 4.470 0.002 0.000 0.216 199 S C 1.174 175.784 174.600 0.017 0.000 0.987 199 S CA 0.348 58.538 58.200 -0.015 0.000 0.909 199 S CB -0.148 63.035 63.200 -0.028 0.000 0.781 199 S HN 0.535 nan 8.310 nan 0.000 0.521 200 A N 0.000 122.860 122.820 0.067 0.000 2.254 200 A HA 0.000 4.321 4.320 0.002 0.000 0.244 200 A CA 0.000 52.083 52.037 0.077 0.000 0.836 200 A CB 0.000 19.061 19.000 0.102 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486