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 3chd_1_A DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQT 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.591 177.584 0.012 0.000 1.274 39 A CA 0.000 52.045 52.037 0.014 0.000 0.836 39 A CB 0.000 19.004 19.000 0.006 0.000 0.831 40 S N 0.426 116.137 115.700 0.019 0.000 2.565 40 S HA 0.863 5.333 4.470 0.000 0.000 0.269 40 S C -0.041 174.567 174.600 0.014 0.000 1.153 40 S CA -0.007 58.200 58.200 0.012 0.000 0.835 40 S CB 1.198 64.403 63.200 0.009 0.000 1.122 40 S HN 2.069 nan 8.310 nan 0.000 0.462 41 S N 0.719 116.416 115.700 -0.005 0.000 2.624 41 S HA 0.916 5.386 4.470 0.000 0.000 0.263 41 S C 0.711 175.283 174.600 -0.046 0.000 1.287 41 S CA 0.079 58.266 58.200 -0.021 0.000 0.990 41 S CB 0.409 63.586 63.200 -0.039 0.000 0.950 41 S HN 2.344 nan 8.310 nan 0.000 0.561 42 G N -0.436 108.306 108.800 -0.096 0.000 2.345 42 G HA2 0.320 4.281 3.960 0.000 0.000 0.285 42 G HA3 0.320 4.281 3.960 0.000 0.000 0.285 42 G C -1.799 172.992 174.900 -0.181 0.000 1.297 42 G CA -1.043 43.952 45.100 -0.176 0.000 0.875 42 G HN 0.633 nan 8.290 nan 0.000 0.506 43 Y N 0.881 121.235 120.300 0.091 0.000 2.326 43 Y HA 0.605 5.155 4.550 0.000 0.000 0.333 43 Y C 1.575 177.437 175.900 -0.064 0.000 1.240 43 Y CA 0.082 58.203 58.100 0.035 0.000 1.365 43 Y CB 0.663 39.188 38.460 0.110 0.000 1.289 43 Y HN 0.366 nan 8.280 nan 0.000 0.548 44 R N 0.442 120.936 120.500 -0.010 0.000 2.668 44 R HA 0.610 4.950 4.340 0.000 0.000 0.279 44 R C -0.781 175.384 176.300 -0.225 0.000 0.976 44 R CA -0.963 55.020 56.100 -0.195 0.000 0.978 44 R CB 1.711 31.769 30.300 -0.404 0.000 1.133 44 R HN 0.558 nan 8.270 nan 0.000 0.484 45 S N 1.535 117.065 115.700 -0.284 0.000 2.745 45 S HA 0.375 4.845 4.470 0.000 0.000 0.283 45 S C -1.028 173.616 174.600 0.073 0.000 1.170 45 S CA -0.628 57.508 58.200 -0.107 0.000 1.119 45 S CB 0.756 63.765 63.200 -0.319 0.000 1.035 45 S HN 0.303 nan 8.310 nan 0.000 0.483 46 V N 4.819 124.823 119.914 0.150 0.000 2.555 46 V HA 0.811 4.931 4.120 0.000 0.000 0.302 46 V C -0.255 176.023 176.094 0.307 0.000 1.038 46 V CA -0.696 61.717 62.300 0.187 0.000 0.887 46 V CB 1.642 33.523 31.823 0.098 0.000 0.991 46 V HN 0.627 nan 8.190 nan 0.000 0.434 47 V N 4.580 124.632 119.914 0.230 0.000 2.932 47 V HA 0.570 4.690 4.120 0.000 0.000 0.307 47 V C -1.751 174.406 176.094 0.104 0.000 1.147 47 V CA -0.547 61.919 62.300 0.277 0.000 0.951 47 V CB 2.394 34.382 31.823 0.275 0.000 1.031 47 V HN 0.750 nan 8.190 nan 0.000 0.426 48 Y N 5.223 125.584 120.300 0.101 0.000 2.316 48 Y HA 0.502 5.052 4.550 0.000 0.000 0.331 48 Y C -0.257 175.508 175.900 -0.224 0.000 1.083 48 Y CA -0.004 58.056 58.100 -0.066 0.000 1.206 48 Y CB 1.471 39.816 38.460 -0.191 0.000 1.195 48 Y HN 0.629 nan 8.280 nan 0.000 0.497 49 F N 5.233 125.085 119.950 -0.163 0.000 2.402 49 F HA 0.562 5.089 4.527 0.000 0.000 0.355 49 F C -0.688 174.819 175.800 -0.487 0.000 1.123 49 F CA -1.287 56.574 58.000 -0.232 0.000 1.021 49 F CB 0.577 39.547 39.000 -0.050 0.000 1.160 49 F HN 0.231 nan 8.300 nan 0.000 0.451 50 V N 4.435 123.589 119.914 -1.267 0.000 2.465 50 V HA 0.288 4.408 4.120 0.000 0.000 0.279 50 V C 0.770 176.048 176.094 -1.360 0.000 1.045 50 V CA -0.532 60.862 62.300 -1.510 0.000 0.938 50 V CB 1.230 31.661 31.823 -2.320 0.000 0.986 50 V HN 0.869 nan 8.190 nan 0.000 0.467 51 N N 4.205 122.408 118.700 -0.828 0.000 2.453 51 N HA -0.143 4.597 4.740 0.000 0.000 0.183 51 N C 1.102 176.549 175.510 -0.104 0.000 1.041 51 N CA 1.604 54.480 53.050 -0.290 0.000 0.900 51 N CB -0.608 37.802 38.487 -0.129 0.000 0.961 51 N HN 0.993 nan 8.380 nan 0.000 0.443 52 W N -1.214 120.030 121.300 -0.093 0.000 3.180 52 W HA 0.608 5.268 4.660 0.000 0.000 0.254 52 W C 1.566 178.032 176.519 -0.088 0.000 1.318 52 W CA -0.180 57.222 57.345 0.094 0.000 1.608 52 W CB -0.345 29.214 29.460 0.165 0.000 1.124 52 W HN 0.098 nan 8.180 nan 0.000 0.694 53 A N 2.363 124.844 122.820 -0.565 0.000 2.067 53 A HA -0.105 4.215 4.320 0.000 0.000 0.219 53 A C 1.953 179.374 177.584 -0.271 0.000 1.158 53 A CA 1.429 53.146 52.037 -0.533 0.000 0.661 53 A CB -1.010 17.516 19.000 -0.790 0.000 0.801 53 A HN 0.691 nan 8.150 nan 0.000 0.452 54 I N -4.326 116.087 120.570 -0.262 0.000 3.176 54 I HA -0.050 4.120 4.170 0.000 0.000 0.275 54 I C 1.595 177.591 176.117 -0.201 0.000 1.298 54 I CA 0.607 61.792 61.300 -0.192 0.000 1.445 54 I CB -0.336 37.536 38.000 -0.212 0.000 1.075 54 I HN 0.236 nan 8.210 nan 0.000 0.482 55 Y N 2.068 122.407 120.300 0.065 0.000 3.173 55 Y HA 0.391 4.941 4.550 0.000 0.000 0.210 55 Y C 2.699 178.585 175.900 -0.023 0.000 0.894 55 Y CA 1.017 59.153 58.100 0.060 0.000 0.986 55 Y CB -1.341 37.168 38.460 0.082 0.000 1.094 55 Y HN -0.084 nan 8.280 nan 0.000 0.463 56 G N 0.060 108.933 108.800 0.122 0.000 2.469 56 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 56 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 56 G C 1.542 176.245 174.900 -0.327 0.000 1.150 56 G CA 1.065 46.149 45.100 -0.026 0.000 0.763 56 G HN 0.320 nan 8.290 nan 0.000 0.561 57 R N -0.319 119.774 120.500 -0.677 0.000 2.285 57 R HA -0.001 4.339 4.340 0.000 0.000 0.213 57 R C 1.169 177.385 176.300 -0.140 0.000 1.068 57 R CA 0.479 56.183 56.100 -0.660 0.000 1.004 57 R CB -0.215 29.658 30.300 -0.713 0.000 0.873 57 R HN 0.372 nan 8.270 nan 0.000 0.467 58 N N 0.819 119.490 118.700 -0.049 0.000 2.716 58 N HA -0.260 4.480 4.740 0.000 0.000 0.250 58 N C -1.394 174.180 175.510 0.108 0.000 1.033 58 N CA 0.790 53.874 53.050 0.058 0.000 0.727 58 N CB -1.244 37.302 38.487 0.098 0.000 0.950 58 N HN 0.471 nan 8.380 nan 0.000 0.541 59 H N 0.275 119.316 119.070 -0.049 0.000 2.505 59 H HA 0.609 5.165 4.556 0.000 0.000 0.338 59 H C -0.547 174.857 175.328 0.126 0.000 1.057 59 H CA -0.678 55.367 56.048 -0.004 0.000 1.202 59 H CB 0.595 30.288 29.762 -0.115 0.000 1.466 59 H HN 0.239 nan 8.280 nan 0.000 0.499 60 N N 4.696 123.299 118.700 -0.163 0.000 2.381 60 N HA 0.161 4.901 4.740 0.000 0.000 0.294 60 N C -2.068 173.257 175.510 -0.307 0.000 1.216 60 N CA -1.870 51.151 53.050 -0.048 0.000 0.803 60 N CB 2.016 40.537 38.487 0.057 0.000 1.372 60 N HN 0.425 nan 8.380 nan 0.000 0.500 61 P HA -0.130 nan 4.420 nan 0.000 0.216 61 P C 0.765 177.816 177.300 -0.414 0.000 1.150 61 P CA 1.620 64.308 63.100 -0.686 0.000 0.843 61 P CB 0.332 31.591 31.700 -0.735 0.000 0.787 62 Q N -0.792 118.784 119.800 -0.373 0.000 2.368 62 Q HA -0.149 4.191 4.340 0.000 0.000 0.210 62 Q C 1.418 177.318 176.000 -0.166 0.000 0.982 62 Q CA 1.191 56.835 55.803 -0.264 0.000 0.884 62 Q CB -0.774 27.808 28.738 -0.260 0.000 0.933 62 Q HN 0.361 nan 8.270 nan 0.000 0.460 63 D N -0.420 119.881 120.400 -0.164 0.000 2.347 63 D HA 0.016 4.656 4.640 0.000 0.000 0.213 63 D C 0.084 176.392 176.300 0.013 0.000 0.985 63 D CA 0.174 54.144 54.000 -0.049 0.000 0.879 63 D CB 0.195 41.001 40.800 0.009 0.000 0.919 63 D HN 0.266 nan 8.370 nan 0.000 0.526 64 L N 2.741 123.940 121.223 -0.040 0.000 2.485 64 L HA 0.060 4.400 4.340 0.000 0.000 0.275 64 L C -1.651 175.223 176.870 0.006 0.000 1.207 64 L CA -0.956 53.897 54.840 0.022 0.000 0.855 64 L CB 0.070 42.109 42.059 -0.034 0.000 1.114 64 L HN -0.166 nan 8.230 nan 0.000 0.485 65 P HA 0.028 nan 4.420 nan 0.000 0.225 65 P C 0.933 178.248 177.300 0.026 0.000 1.813 65 P CA -0.240 62.869 63.100 0.015 0.000 1.013 65 P CB 0.298 32.001 31.700 0.006 0.000 1.961 66 V N -0.540 119.377 119.914 0.005 0.000 2.568 66 V HA -0.187 3.933 4.120 0.000 0.000 0.253 66 V C 1.818 177.938 176.094 0.045 0.000 1.072 66 V CA 1.516 63.821 62.300 0.008 0.000 1.084 66 V CB -1.122 30.680 31.823 -0.035 0.000 0.676 66 V HN 0.126 nan 8.190 nan 0.000 0.469 67 E N 0.893 121.122 120.200 0.048 0.000 2.358 67 E HA -0.001 4.349 4.350 0.000 0.000 0.195 67 E C 2.003 178.703 176.600 0.166 0.000 1.010 67 E CA 0.654 57.099 56.400 0.075 0.000 0.856 67 E CB -0.128 29.592 29.700 0.033 0.000 0.795 67 E HN 0.689 nan 8.360 nan 0.000 0.504 68 R N -0.025 120.586 120.500 0.185 0.000 2.507 68 R HA 0.318 4.658 4.340 0.000 0.000 0.298 68 R C 0.134 176.659 176.300 0.374 0.000 0.999 68 R CA -0.037 56.262 56.100 0.331 0.000 1.082 68 R CB 0.548 30.957 30.300 0.183 0.000 1.246 68 R HN -0.029 nan 8.270 nan 0.000 0.553 69 L N -0.906 120.450 121.223 0.221 0.000 2.354 69 L HA 0.374 4.714 4.340 0.000 0.000 0.264 69 L C 1.119 177.946 176.870 -0.071 0.000 1.008 69 L CA -0.501 54.361 54.840 0.037 0.000 0.819 69 L CB 2.316 44.412 42.059 0.063 0.000 1.339 69 L HN 0.004 nan 8.230 nan 0.000 0.420 70 T N -3.949 110.489 114.554 -0.193 0.000 2.969 70 T HA 0.244 4.594 4.350 0.000 0.000 0.250 70 T C 0.169 174.652 174.700 -0.362 0.000 1.021 70 T CA 0.181 62.130 62.100 -0.251 0.000 1.003 70 T CB 0.060 68.761 68.868 -0.278 0.000 1.040 70 T HN 0.554 nan 8.240 nan 0.000 0.492 71 H N -0.237 118.832 119.070 -0.003 0.000 2.947 71 H HA 0.695 5.251 4.556 0.000 0.000 0.354 71 H C -1.558 173.801 175.328 0.051 0.000 1.085 71 H CA -0.702 55.384 56.048 0.064 0.000 1.253 71 H CB 2.159 32.012 29.762 0.152 0.000 1.757 71 H HN 0.027 nan 8.280 nan 0.000 0.523 72 V N 4.470 124.475 119.914 0.151 0.000 2.417 72 V HA 0.306 4.426 4.120 0.000 0.000 0.291 72 V C -0.420 175.720 176.094 0.076 0.000 1.024 72 V CA -0.690 61.669 62.300 0.098 0.000 0.861 72 V CB 1.443 33.304 31.823 0.064 0.000 0.985 72 V HN 0.550 nan 8.190 nan 0.000 0.436 73 L N 5.234 126.434 121.223 -0.038 0.000 2.276 73 L HA 0.450 4.790 4.340 0.000 0.000 0.286 73 L C -0.842 176.056 176.870 0.047 0.000 1.024 73 L CA -0.662 54.111 54.840 -0.111 0.000 0.826 73 L CB 0.899 42.621 42.059 -0.562 0.000 1.211 73 L HN 0.596 nan 8.230 nan 0.000 0.422 74 Y N 3.567 123.853 120.300 -0.023 0.000 2.486 74 Y HA 0.479 5.029 4.550 0.000 0.000 0.348 74 Y C 0.255 176.153 175.900 -0.004 0.000 1.000 74 Y CA -0.617 57.508 58.100 0.041 0.000 1.253 74 Y CB 0.827 39.335 38.460 0.080 0.000 1.140 74 Y HN 0.621 nan 8.280 nan 0.000 0.526 75 A N 6.282 128.843 122.820 -0.431 0.000 2.324 75 A HA 0.775 5.096 4.320 0.000 0.000 0.330 75 A C -1.718 175.604 177.584 -0.437 0.000 1.165 75 A CA -0.408 51.253 52.037 -0.627 0.000 0.813 75 A CB 0.441 18.614 19.000 -1.378 0.000 1.197 75 A HN 0.624 nan 8.150 nan 0.000 0.484 76 F N 0.348 120.419 119.950 0.202 0.000 2.588 76 F HA 0.649 5.176 4.527 0.000 0.000 0.310 76 F C 0.555 176.493 175.800 0.228 0.000 1.082 76 F CA -0.452 57.702 58.000 0.257 0.000 0.929 76 F CB 2.209 41.416 39.000 0.344 0.000 1.254 76 F HN 0.760 nan 8.300 nan 0.000 0.455 77 A N 2.138 125.155 122.820 0.329 0.000 2.302 77 A HA 0.596 4.916 4.320 0.000 0.000 0.285 77 A C -0.317 177.188 177.584 -0.132 0.000 1.105 77 A CA -0.384 51.673 52.037 0.034 0.000 0.816 77 A CB 0.619 19.599 19.000 -0.033 0.000 1.067 77 A HN 0.706 nan 8.150 nan 0.000 0.489 78 N N -0.495 117.800 118.700 -0.674 0.000 2.530 78 N HA 0.660 5.400 4.740 0.000 0.000 0.283 78 N C -1.346 173.723 175.510 -0.734 0.000 1.238 78 N CA -0.412 52.025 53.050 -1.021 0.000 0.971 78 N CB 1.600 39.053 38.487 -1.725 0.000 1.195 78 N HN 0.340 nan 8.380 nan 0.000 0.583 79 V N 1.729 121.333 119.914 -0.516 0.000 2.686 79 V HA 0.445 4.565 4.120 0.000 0.000 0.306 79 V C -0.277 175.785 176.094 -0.053 0.000 1.065 79 V CA -0.972 61.182 62.300 -0.244 0.000 0.894 79 V CB 1.702 33.303 31.823 -0.370 0.000 1.004 79 V HN 0.508 nan 8.190 nan 0.000 0.424 80 R N 5.676 126.216 120.500 0.067 0.000 2.296 80 R HA 0.224 4.564 4.340 0.000 0.000 0.323 80 R C -1.572 174.695 176.300 -0.055 0.000 1.067 80 R CA -2.039 54.054 56.100 -0.012 0.000 0.946 80 R CB 0.969 31.222 30.300 -0.080 0.000 0.991 80 R HN 0.481 nan 8.270 nan 0.000 0.448 81 P HA -0.120 nan 4.420 nan 0.000 0.222 81 P C 0.310 177.577 177.300 -0.055 0.000 1.147 81 P CA 1.059 64.107 63.100 -0.086 0.000 0.790 81 P CB 0.569 32.210 31.700 -0.098 0.000 0.780 82 E N -0.445 119.725 120.200 -0.049 0.000 2.250 82 E HA -0.024 4.326 4.350 0.000 0.000 0.192 82 E C 1.891 178.477 176.600 -0.025 0.000 0.986 82 E CA 1.618 57.996 56.400 -0.036 0.000 0.849 82 E CB -0.636 29.039 29.700 -0.041 0.000 0.797 82 E HN 0.430 nan 8.360 nan 0.000 0.482 83 T N -4.233 110.306 114.554 -0.026 0.000 2.971 83 T HA 0.345 4.695 4.350 0.000 0.000 0.252 83 T C 1.525 176.238 174.700 0.023 0.000 1.022 83 T CA 0.741 62.834 62.100 -0.010 0.000 0.980 83 T CB 0.773 69.622 68.868 -0.032 0.000 1.044 83 T HN 0.179 nan 8.240 nan 0.000 0.501 84 G N 1.660 110.482 108.800 0.037 0.000 2.179 84 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 84 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 84 G C -0.134 174.823 174.900 0.096 0.000 0.977 84 G CA 0.268 45.444 45.100 0.125 0.000 0.641 84 G HN 0.895 nan 8.290 nan 0.000 0.533 85 E N 0.656 120.865 120.200 0.015 0.000 2.417 85 E HA 0.351 4.701 4.350 0.000 0.000 0.261 85 E C 0.226 176.813 176.600 -0.021 0.000 1.000 85 E CA -0.313 56.074 56.400 -0.022 0.000 0.919 85 E CB 0.565 30.232 29.700 -0.055 0.000 0.955 85 E HN 0.155 nan 8.360 nan 0.000 0.455 86 V N 6.660 126.484 119.914 -0.149 0.000 2.432 86 V HA 0.262 4.382 4.120 0.000 0.000 0.275 86 V C -0.618 175.482 176.094 0.011 0.000 1.043 86 V CA -0.253 61.903 62.300 -0.240 0.000 0.925 86 V CB 0.094 31.596 31.823 -0.534 0.000 0.985 86 V HN 0.582 nan 8.190 nan 0.000 0.466 87 Y N 3.389 123.579 120.300 -0.185 0.000 2.562 87 Y HA 0.772 5.322 4.550 0.000 0.000 0.345 87 Y C -0.793 175.075 175.900 -0.052 0.000 1.045 87 Y CA -2.092 55.947 58.100 -0.102 0.000 1.028 87 Y CB 1.266 39.666 38.460 -0.100 0.000 1.297 87 Y HN 0.358 nan 8.280 nan 0.000 0.463 88 M N 2.375 122.020 119.600 0.076 0.000 2.217 88 M HA 0.213 4.693 4.480 0.000 0.000 0.354 88 M C 0.856 177.198 176.300 0.071 0.000 1.225 88 M CA 0.214 55.560 55.300 0.076 0.000 1.137 88 M CB 0.974 33.681 32.600 0.178 0.000 1.576 88 M HN 0.997 nan 8.290 nan 0.000 0.461 89 T N -2.879 111.704 114.554 0.048 0.000 3.057 89 T HA 0.077 4.427 4.350 0.000 0.000 0.254 89 T C 0.277 175.093 174.700 0.194 0.000 1.094 89 T CA 0.192 62.340 62.100 0.081 0.000 1.088 89 T CB 0.206 69.114 68.868 0.066 0.000 0.934 89 T HN 0.572 nan 8.240 nan 0.000 0.497 90 D N 1.501 122.047 120.400 0.243 0.000 2.346 90 D HA 0.280 4.920 4.640 0.000 0.000 0.255 90 D C 1.181 177.657 176.300 0.294 0.000 1.276 90 D CA -0.108 54.070 54.000 0.297 0.000 0.941 90 D CB 1.439 42.466 40.800 0.379 0.000 1.199 90 D HN 0.187 nan 8.370 nan 0.000 0.537 91 S N 2.120 117.977 115.700 0.262 0.000 2.399 91 S HA -0.153 4.317 4.470 0.000 0.000 0.231 91 S C 1.900 176.644 174.600 0.239 0.000 1.022 91 S CA 0.273 58.607 58.200 0.223 0.000 0.983 91 S CB -0.450 62.870 63.200 0.199 0.000 0.803 91 S HN 0.629 nan 8.310 nan 0.000 0.480 92 W N 2.548 123.949 121.300 0.167 0.000 2.354 92 W HA 0.075 4.735 4.660 0.000 0.000 0.315 92 W C 2.683 179.295 176.519 0.156 0.000 1.206 92 W CA 1.576 59.020 57.345 0.165 0.000 1.290 92 W CB -0.734 28.840 29.460 0.189 0.000 1.152 92 W HN 0.358 nan 8.180 nan 0.000 0.489 93 A N 0.044 123.062 122.820 0.329 0.000 1.902 93 A HA -0.202 4.118 4.320 0.000 0.000 0.217 93 A C 1.716 179.334 177.584 0.055 0.000 1.181 93 A CA 2.107 54.211 52.037 0.113 0.000 0.623 93 A CB -0.952 18.212 19.000 0.274 0.000 0.818 93 A HN 0.324 nan 8.150 nan 0.000 0.443 94 D N -0.243 120.247 120.400 0.150 0.000 2.103 94 D HA -0.071 4.569 4.640 0.000 0.000 0.199 94 D C 1.711 177.971 176.300 -0.068 0.000 0.978 94 D CA 1.941 56.021 54.000 0.133 0.000 0.829 94 D CB -0.168 40.754 40.800 0.203 0.000 0.981 94 D HN 0.730 nan 8.370 nan 0.000 0.464 95 I N -3.471 117.040 120.570 -0.098 0.000 4.442 95 I HA 0.292 4.462 4.170 0.000 0.000 0.331 95 I C 0.978 177.002 176.117 -0.156 0.000 1.364 95 I CA -0.144 61.035 61.300 -0.201 0.000 1.207 95 I CB 0.503 38.360 38.000 -0.239 0.000 1.298 95 I HN -0.275 nan 8.210 nan 0.000 0.463 96 E N 1.940 122.033 120.200 -0.179 0.000 2.340 96 E HA 0.143 4.493 4.350 0.000 0.000 0.198 96 E C 0.574 176.955 176.600 -0.365 0.000 0.961 96 E CA -0.245 56.071 56.400 -0.141 0.000 0.905 96 E CB 0.493 30.207 29.700 0.023 0.000 0.884 96 E HN 0.286 nan 8.360 nan 0.000 0.491 97 K N 1.729 121.577 120.400 -0.920 0.000 2.484 97 K HA -0.030 4.290 4.320 0.000 0.000 0.280 97 K C -1.027 175.253 176.600 -0.533 0.000 1.013 97 K CA 0.204 55.843 56.287 -1.080 0.000 1.029 97 K CB 0.304 31.873 32.500 -1.551 0.000 0.902 97 K HN -0.038 nan 8.250 nan 0.000 0.481 98 H N 3.098 121.833 119.070 -0.558 0.000 2.556 98 H HA 0.201 4.757 4.556 0.000 0.000 0.310 98 H C -0.918 174.178 175.328 -0.387 0.000 1.057 98 H CA -0.183 55.521 56.048 -0.574 0.000 1.264 98 H CB 0.287 29.469 29.762 -0.967 0.000 1.404 98 H HN 0.433 nan 8.280 nan 0.000 0.462 99 Y N 3.164 123.363 120.300 -0.169 0.000 2.408 99 Y HA 0.289 4.839 4.550 0.000 0.000 0.324 99 Y C -1.746 174.117 175.900 -0.062 0.000 1.302 99 Y CA -2.386 55.664 58.100 -0.084 0.000 1.384 99 Y CB 0.230 38.623 38.460 -0.110 0.000 1.367 99 Y HN 0.552 nan 8.280 nan 0.000 0.525 100 P HA 0.186 nan 4.420 nan 0.000 0.271 100 P C 0.258 177.591 177.300 0.054 0.000 1.216 100 P CA 1.291 64.449 63.100 0.098 0.000 0.771 100 P CB 0.673 32.429 31.700 0.094 0.000 0.864 101 G N 1.653 110.465 108.800 0.021 0.000 2.201 101 G HA2 -0.146 3.814 3.960 0.000 0.000 0.212 101 G HA3 -0.146 3.814 3.960 0.000 0.000 0.212 101 G C -0.352 174.521 174.900 -0.045 0.000 0.994 101 G CA -0.462 44.635 45.100 -0.005 0.000 0.644 101 G HN 0.505 nan 8.290 nan 0.000 0.508 102 D N 1.219 121.546 120.400 -0.122 0.000 2.280 102 D HA 0.532 5.172 4.640 0.000 0.000 0.236 102 D C 0.252 176.306 176.300 -0.410 0.000 1.082 102 D CA 0.209 54.013 54.000 -0.326 0.000 0.834 102 D CB 1.650 42.037 40.800 -0.688 0.000 1.100 102 D HN 0.161 nan 8.370 nan 0.000 0.486 103 S N 1.958 117.487 115.700 -0.284 0.000 2.549 103 S HA 0.062 4.532 4.470 0.000 0.000 0.279 103 S C 0.545 174.999 174.600 -0.243 0.000 1.321 103 S CA -0.335 57.775 58.200 -0.150 0.000 1.054 103 S CB 0.493 63.703 63.200 0.016 0.000 0.899 103 S HN 0.508 nan 8.310 nan 0.000 0.497 104 W N 2.138 123.455 121.300 0.028 0.000 2.942 104 W HA 0.137 4.797 4.660 0.000 0.000 0.263 104 W C 2.259 178.791 176.519 0.022 0.000 1.296 104 W CA 0.295 57.628 57.345 -0.021 0.000 1.504 104 W CB 0.108 29.508 29.460 -0.100 0.000 1.096 104 W HN 0.860 nan 8.180 nan 0.000 0.639 105 S N -1.868 113.968 115.700 0.226 0.000 2.539 105 S HA 0.087 4.557 4.470 0.000 0.000 0.221 105 S C 0.056 174.731 174.600 0.126 0.000 0.987 105 S CA -0.349 57.948 58.200 0.161 0.000 0.929 105 S CB -0.132 63.145 63.200 0.128 0.000 0.832 105 S HN -0.192 nan 8.310 nan 0.000 0.492 106 D N 3.957 124.434 120.400 0.128 0.000 2.472 106 D HA 0.231 4.871 4.640 0.000 0.000 0.237 106 D C 0.731 177.096 176.300 0.109 0.000 1.141 106 D CA 0.765 54.831 54.000 0.110 0.000 0.875 106 D CB 1.151 42.026 40.800 0.124 0.000 1.192 106 D HN 0.515 nan 8.370 nan 0.000 0.450 107 T N -0.877 113.723 114.554 0.077 0.000 2.874 107 T HA 0.660 5.010 4.350 0.000 0.000 0.281 107 T C 0.653 175.388 174.700 0.058 0.000 0.994 107 T CA -0.082 62.059 62.100 0.068 0.000 1.015 107 T CB 1.428 70.325 68.868 0.048 0.000 1.028 107 T HN 0.648 nan 8.240 nan 0.000 0.523 108 G N 0.894 109.725 108.800 0.052 0.000 2.525 108 G HA2 -0.029 3.931 3.960 0.000 0.000 0.685 108 G HA3 -0.029 3.931 3.960 0.000 0.000 0.685 108 G C -0.833 174.098 174.900 0.052 0.000 1.290 108 G CA -0.574 44.548 45.100 0.036 0.000 0.915 108 G HN 1.045 nan 8.290 nan 0.000 0.548 109 N N 1.221 119.943 118.700 0.036 0.000 2.645 109 N HA 0.357 5.097 4.740 0.000 0.000 0.233 109 N C -0.381 175.199 175.510 0.116 0.000 1.058 109 N CA -0.474 52.617 53.050 0.068 0.000 0.942 109 N CB -0.048 38.438 38.487 -0.002 0.000 1.210 109 N HN 0.539 nan 8.380 nan 0.000 0.512 110 N N 1.195 119.928 118.700 0.056 0.000 2.417 110 N HA 0.263 5.003 4.740 0.000 0.000 0.300 110 N C -1.123 174.095 175.510 -0.488 0.000 1.102 110 N CA -0.489 52.440 53.050 -0.202 0.000 0.886 110 N CB 2.336 40.615 38.487 -0.347 0.000 1.203 110 N HN 0.167 nan 8.380 nan 0.000 0.496 111 V N 2.632 122.036 119.914 -0.849 0.000 2.427 111 V HA 0.446 4.566 4.120 0.000 0.000 0.286 111 V C -1.035 174.411 176.094 -1.080 0.000 1.034 111 V CA 0.049 61.706 62.300 -1.072 0.000 0.893 111 V CB 0.252 31.224 31.823 -1.418 0.000 0.982 111 V HN 0.587 nan 8.190 nan 0.000 0.452 112 Y N 4.287 124.306 120.300 -0.470 0.000 3.171 112 Y HA 0.791 5.341 4.550 0.000 0.000 0.271 112 Y C 1.389 177.071 175.900 -0.363 0.000 1.865 112 Y CA 0.338 58.170 58.100 -0.447 0.000 0.855 112 Y CB -0.344 37.734 38.460 -0.638 0.000 1.298 112 Y HN 0.931 nan 8.280 nan 0.000 0.635 113 G N 0.277 108.998 108.800 -0.133 0.000 2.591 113 G HA2 -0.300 3.660 3.960 0.000 0.000 0.278 113 G HA3 -0.300 3.660 3.960 0.000 0.000 0.278 113 G C 0.946 175.831 174.900 -0.024 0.000 1.293 113 G CA 0.019 45.026 45.100 -0.156 0.000 0.930 113 G HN 0.797 nan 8.290 nan 0.000 0.562 114 C N -0.103 119.171 119.300 -0.044 0.000 2.425 114 C HA -0.025 4.435 4.460 0.000 0.000 0.277 114 C C 3.022 177.805 174.990 -0.346 0.000 1.280 114 C CA 1.113 60.052 59.018 -0.132 0.000 1.744 114 C CB -1.400 26.358 27.740 0.030 0.000 1.989 114 C HN 0.520 nan 8.230 nan 0.000 0.491 115 I N 1.652 121.992 120.570 -0.384 0.000 2.163 115 I HA -0.208 3.962 4.170 0.000 0.000 0.243 115 I C 2.538 178.400 176.117 -0.424 0.000 1.085 115 I CA 1.736 62.738 61.300 -0.496 0.000 1.347 115 I CB -1.370 36.323 38.000 -0.513 0.000 1.044 115 I HN 0.465 nan 8.210 nan 0.000 0.408 116 K N 0.528 120.703 120.400 -0.376 0.000 2.057 116 K HA -0.206 4.114 4.320 0.000 0.000 0.207 116 K C 2.102 178.554 176.600 -0.247 0.000 1.049 116 K CA 1.256 57.352 56.287 -0.318 0.000 0.931 116 K CB 0.078 32.392 32.500 -0.311 0.000 0.714 116 K HN 0.245 nan 8.250 nan 0.000 0.440 117 Q N 0.669 120.283 119.800 -0.309 0.000 2.124 117 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 117 Q C 2.259 178.066 176.000 -0.322 0.000 0.977 117 Q CA 1.185 56.772 55.803 -0.359 0.000 0.850 117 Q CB -0.211 28.205 28.738 -0.537 0.000 0.901 117 Q HN 0.394 nan 8.270 nan 0.000 0.429 118 L N -0.695 120.320 121.223 -0.346 0.000 2.093 118 L HA -0.189 4.151 4.340 0.000 0.000 0.208 118 L C 2.380 179.114 176.870 -0.227 0.000 1.085 118 L CA 1.177 55.828 54.840 -0.315 0.000 0.755 118 L CB -0.533 41.307 42.059 -0.365 0.000 0.904 118 L HN 0.154 nan 8.230 nan 0.000 0.435 119 Y N 0.528 120.635 120.300 -0.322 0.000 2.181 119 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 119 Y C 2.328 178.113 175.900 -0.191 0.000 1.146 119 Y CA 1.479 59.422 58.100 -0.261 0.000 1.164 119 Y CB -0.126 38.153 38.460 -0.303 0.000 0.982 119 Y HN -0.007 nan 8.280 nan 0.000 0.515 120 L N -0.428 120.722 121.223 -0.121 0.000 2.079 120 L HA -0.267 4.073 4.340 0.000 0.000 0.210 120 L C 2.352 179.093 176.870 -0.214 0.000 1.081 120 L CA 1.238 55.982 54.840 -0.160 0.000 0.752 120 L CB -0.609 41.376 42.059 -0.123 0.000 0.896 120 L HN 0.315 nan 8.230 nan 0.000 0.433 121 L N -0.518 120.575 121.223 -0.217 0.000 2.201 121 L HA -0.198 4.142 4.340 0.000 0.000 0.212 121 L C 2.451 179.209 176.870 -0.188 0.000 1.105 121 L CA 1.141 55.868 54.840 -0.188 0.000 0.775 121 L CB -0.442 41.504 42.059 -0.188 0.000 0.913 121 L HN 0.222 nan 8.230 nan 0.000 0.440 122 K N 0.260 120.510 120.400 -0.249 0.000 2.283 122 K HA -0.138 4.182 4.320 0.000 0.000 0.202 122 K C 1.933 178.390 176.600 -0.238 0.000 1.048 122 K CA 0.981 57.125 56.287 -0.238 0.000 0.948 122 K CB 0.044 32.367 32.500 -0.295 0.000 0.742 122 K HN 0.309 nan 8.250 nan 0.000 0.458 123 K N 0.169 120.403 120.400 -0.277 0.000 2.305 123 K HA -0.021 4.299 4.320 0.000 0.000 0.199 123 K C 1.965 178.489 176.600 -0.126 0.000 1.047 123 K CA 0.555 56.722 56.287 -0.200 0.000 0.976 123 K CB 0.258 32.638 32.500 -0.199 0.000 0.765 123 K HN 0.047 nan 8.250 nan 0.000 0.474 124 Q N 0.435 120.163 119.800 -0.121 0.000 2.187 124 Q HA -0.018 4.322 4.340 0.000 0.000 0.199 124 Q C 0.309 176.270 176.000 -0.065 0.000 0.957 124 Q CA 0.892 56.644 55.803 -0.085 0.000 0.857 124 Q CB -0.002 28.684 28.738 -0.086 0.000 0.929 124 Q HN 0.109 nan 8.270 nan 0.000 0.453 125 N N 0.409 119.068 118.700 -0.069 0.000 2.609 125 N HA 0.110 4.850 4.740 0.000 0.000 0.268 125 N C 0.063 175.543 175.510 -0.049 0.000 1.106 125 N CA -0.156 52.869 53.050 -0.042 0.000 0.823 125 N CB 0.706 39.181 38.487 -0.021 0.000 1.263 125 N HN -0.225 nan 8.380 nan 0.000 0.533 126 R N 1.620 122.096 120.500 -0.041 0.000 2.293 126 R HA -0.016 4.324 4.340 0.000 0.000 0.219 126 R C 0.600 176.885 176.300 -0.025 0.000 1.091 126 R CA 0.528 56.605 56.100 -0.039 0.000 1.004 126 R CB -0.570 29.712 30.300 -0.030 0.000 0.865 126 R HN 0.542 nan 8.270 nan 0.000 0.469 127 N N 0.247 118.939 118.700 -0.013 0.000 2.336 127 N HA -0.024 4.717 4.740 0.000 0.000 0.189 127 N C -0.560 174.917 175.510 -0.054 0.000 1.113 127 N CA -0.045 53.000 53.050 -0.009 0.000 0.858 127 N CB 0.216 38.728 38.487 0.042 0.000 0.970 127 N HN -0.025 nan 8.380 nan 0.000 0.471 128 L N 1.141 122.330 121.223 -0.056 0.000 2.261 128 L HA 0.413 4.753 4.340 0.000 0.000 0.289 128 L C -0.771 176.052 176.870 -0.078 0.000 1.059 128 L CA -0.342 54.450 54.840 -0.080 0.000 0.816 128 L CB 0.448 42.472 42.059 -0.057 0.000 1.191 128 L HN -0.161 nan 8.230 nan 0.000 0.431 129 K N 3.394 123.718 120.400 -0.126 0.000 2.138 129 K HA 0.658 4.978 4.320 0.000 0.000 0.263 129 K C -1.160 175.488 176.600 0.080 0.000 0.965 129 K CA -0.400 55.884 56.287 -0.005 0.000 0.868 129 K CB 1.992 34.494 32.500 0.004 0.000 1.083 129 K HN 0.384 nan 8.250 nan 0.000 0.443 130 V N 4.527 124.530 119.914 0.148 0.000 2.378 130 V HA 0.402 4.522 4.120 0.000 0.000 0.288 130 V C -0.904 175.352 176.094 0.269 0.000 1.016 130 V CA -0.915 61.497 62.300 0.187 0.000 0.840 130 V CB 0.998 32.916 31.823 0.159 0.000 0.994 130 V HN 0.470 nan 8.190 nan 0.000 0.431 131 L N 4.882 126.195 121.223 0.150 0.000 2.330 131 L HA 0.600 4.940 4.340 0.000 0.000 0.271 131 L C -0.399 176.308 176.870 -0.271 0.000 1.013 131 L CA -0.552 54.285 54.840 -0.005 0.000 0.816 131 L CB 1.644 43.718 42.059 0.025 0.000 1.287 131 L HN 0.551 nan 8.230 nan 0.000 0.435 132 L N 1.307 122.147 121.223 -0.638 0.000 2.290 132 L HA 0.505 4.845 4.340 0.000 0.000 0.284 132 L C 0.122 176.904 176.870 -0.148 0.000 1.078 132 L CA 0.512 54.949 54.840 -0.673 0.000 0.815 132 L CB 1.173 42.657 42.059 -0.958 0.000 1.162 132 L HN 0.594 nan 8.230 nan 0.000 0.435 133 S N 5.951 121.689 115.700 0.062 0.000 2.438 133 S HA 0.624 5.094 4.470 0.000 0.000 0.293 133 S C -0.337 174.520 174.600 0.429 0.000 1.141 133 S CA -0.639 57.745 58.200 0.306 0.000 1.080 133 S CB 0.078 63.584 63.200 0.509 0.000 0.978 133 S HN 0.550 nan 8.310 nan 0.000 0.479 134 I N 5.099 125.913 120.570 0.405 0.000 2.354 134 I HA 0.628 4.798 4.170 0.000 0.000 0.292 134 I C 1.010 177.413 176.117 0.476 0.000 0.989 134 I CA -0.080 61.440 61.300 0.366 0.000 1.188 134 I CB 1.161 39.337 38.000 0.294 0.000 1.342 134 I HN 0.958 nan 8.210 nan 0.000 0.457 135 G N 4.213 113.175 108.800 0.270 0.000 2.637 135 G HA2 0.323 4.283 3.960 0.000 0.000 0.211 135 G HA3 0.323 4.283 3.960 0.000 0.000 0.211 135 G C 0.025 174.593 174.900 -0.554 0.000 1.213 135 G CA 0.037 45.206 45.100 0.115 0.000 1.207 135 G HN 1.548 nan 8.290 nan 0.000 0.559 136 G N -2.290 106.050 108.800 -0.767 0.000 2.707 136 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 136 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 136 G C 0.315 174.897 174.900 -0.530 0.000 1.315 136 G CA 0.527 44.857 45.100 -1.283 0.000 0.832 136 G HN 1.872 nan 8.290 nan 0.000 0.573 137 W N 0.228 121.223 121.300 -0.509 0.000 2.363 137 W HA -0.025 4.635 4.660 0.000 0.000 0.296 137 W C 2.832 179.163 176.519 -0.312 0.000 1.212 137 W CA 2.761 59.894 57.345 -0.354 0.000 1.260 137 W CB -0.156 29.129 29.460 -0.291 0.000 1.131 137 W HN 0.683 nan 8.180 nan 0.000 0.530 138 T N -0.878 113.535 114.554 -0.235 0.000 2.812 138 T HA -0.210 4.140 4.350 0.000 0.000 0.264 138 T C 1.153 175.690 174.700 -0.272 0.000 1.042 138 T CA 1.469 63.392 62.100 -0.295 0.000 1.140 138 T CB -0.532 68.071 68.868 -0.440 0.000 0.870 138 T HN 0.019 nan 8.240 nan 0.000 0.445 139 Y N 1.125 121.254 120.300 -0.285 0.000 2.511 139 Y HA 0.334 4.885 4.550 0.000 0.000 0.279 139 Y C 2.626 178.268 175.900 -0.429 0.000 1.157 139 Y CA -1.041 56.856 58.100 -0.338 0.000 1.300 139 Y CB -0.847 37.400 38.460 -0.356 0.000 1.052 139 Y HN 0.102 nan 8.280 nan 0.000 0.529 140 S N 0.771 116.320 115.700 -0.252 0.000 2.419 140 S HA -0.114 4.356 4.470 0.000 0.000 0.235 140 S C -0.620 173.824 174.600 -0.260 0.000 1.019 140 S CA 1.121 59.210 58.200 -0.185 0.000 0.982 140 S CB -0.951 62.148 63.200 -0.168 0.000 0.789 140 S HN 0.356 nan 8.310 nan 0.000 0.490 141 P HA 0.008 nan 4.420 nan 0.000 0.225 141 P C 0.802 177.961 177.300 -0.236 0.000 1.148 141 P CA 0.778 63.745 63.100 -0.222 0.000 0.779 141 P CB -0.073 31.508 31.700 -0.198 0.000 0.780 142 N N -1.789 116.717 118.700 -0.323 0.000 2.463 142 N HA 0.010 4.750 4.740 0.000 0.000 0.181 142 N C 1.255 176.497 175.510 -0.447 0.000 1.078 142 N CA 0.628 53.469 53.050 -0.347 0.000 0.902 142 N CB -0.523 37.748 38.487 -0.359 0.000 0.970 142 N HN 0.172 nan 8.380 nan 0.000 0.451 143 F N 1.911 121.494 119.950 -0.611 0.000 2.084 143 F HA -0.048 4.479 4.527 0.000 0.000 0.296 143 F C 2.470 177.739 175.800 -0.884 0.000 1.111 143 F CA 0.912 58.293 58.000 -1.032 0.000 1.224 143 F CB -0.886 36.749 39.000 -2.275 0.000 0.991 143 F HN -0.011 nan 8.300 nan 0.000 0.471 144 A N 0.811 123.374 122.820 -0.429 0.000 1.869 144 A HA -0.212 4.108 4.320 0.000 0.000 0.218 144 A C 0.003 177.554 177.584 -0.055 0.000 1.203 144 A CA 2.320 54.318 52.037 -0.065 0.000 0.638 144 A CB -2.260 16.790 19.000 0.083 0.000 0.831 144 A HN 0.284 nan 8.150 nan 0.000 0.450 145 P HA -0.085 nan 4.420 nan 0.000 0.216 145 P C 1.672 178.942 177.300 -0.050 0.000 1.153 145 P CA 1.892 64.962 63.100 -0.051 0.000 0.844 145 P CB -0.260 31.404 31.700 -0.059 0.000 0.787 146 A N 0.911 123.681 122.820 -0.085 0.000 1.908 146 A HA -0.105 4.215 4.320 0.000 0.000 0.218 146 A C 2.412 179.986 177.584 -0.016 0.000 1.181 146 A CA 2.413 54.428 52.037 -0.036 0.000 0.627 146 A CB -1.572 17.414 19.000 -0.022 0.000 0.818 146 A HN 0.259 nan 8.150 nan 0.000 0.445 147 A N -0.085 122.700 122.820 -0.059 0.000 2.238 147 A HA 0.195 4.515 4.320 0.000 0.000 0.208 147 A C 2.149 179.760 177.584 0.045 0.000 1.177 147 A CA 1.308 53.336 52.037 -0.016 0.000 0.804 147 A CB -0.684 18.317 19.000 0.002 0.000 0.823 147 A HN 0.929 nan 8.150 nan 0.000 0.482 148 S N -0.214 115.508 115.700 0.037 0.000 2.481 148 S HA -0.002 4.468 4.470 0.000 0.000 0.231 148 S C 0.964 175.590 174.600 0.043 0.000 0.996 148 S CA 0.992 59.222 58.200 0.051 0.000 0.942 148 S CB -0.787 62.437 63.200 0.040 0.000 0.768 148 S HN 0.773 nan 8.310 nan 0.000 0.520 149 T N -2.125 112.451 114.554 0.036 0.000 2.916 149 T HA 0.492 4.842 4.350 0.000 0.000 0.292 149 T C 0.188 174.912 174.700 0.040 0.000 1.055 149 T CA -0.385 61.736 62.100 0.035 0.000 1.009 149 T CB 1.748 70.632 68.868 0.028 0.000 1.118 149 T HN -0.041 nan 8.240 nan 0.000 0.497 150 D N 1.367 121.790 120.400 0.039 0.000 2.123 150 D HA -0.068 4.572 4.640 0.000 0.000 0.196 150 D C 2.245 178.573 176.300 0.046 0.000 0.992 150 D CA 1.917 55.942 54.000 0.042 0.000 0.833 150 D CB -0.349 40.474 40.800 0.038 0.000 0.954 150 D HN 0.740 nan 8.370 nan 0.000 0.455 151 A N -0.098 122.746 122.820 0.040 0.000 1.933 151 A HA 0.042 4.362 4.320 0.000 0.000 0.218 151 A C 2.344 179.960 177.584 0.054 0.000 1.175 151 A CA 1.904 53.966 52.037 0.042 0.000 0.628 151 A CB -1.248 17.770 19.000 0.031 0.000 0.814 151 A HN 0.370 nan 8.150 nan 0.000 0.444 152 G N -0.497 108.334 108.800 0.053 0.000 2.421 152 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 152 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 152 G C 1.768 176.733 174.900 0.107 0.000 1.171 152 G CA 0.837 45.979 45.100 0.069 0.000 0.775 152 G HN 0.552 nan 8.290 nan 0.000 0.543 153 R N 0.314 120.860 120.500 0.076 0.000 2.096 153 R HA -0.009 4.331 4.340 0.000 0.000 0.235 153 R C 2.625 179.001 176.300 0.126 0.000 1.127 153 R CA 1.351 57.492 56.100 0.069 0.000 0.968 153 R CB -0.212 30.111 30.300 0.039 0.000 0.861 153 R HN 0.294 nan 8.270 nan 0.000 0.440 154 K N 0.058 120.521 120.400 0.104 0.000 2.097 154 K HA -0.108 4.212 4.320 0.000 0.000 0.205 154 K C 1.800 178.473 176.600 0.122 0.000 1.050 154 K CA 1.256 57.606 56.287 0.106 0.000 0.938 154 K CB -0.117 32.428 32.500 0.075 0.000 0.718 154 K HN 0.036 nan 8.250 nan 0.000 0.442 155 N N 0.546 119.318 118.700 0.119 0.000 2.270 155 N HA -0.130 4.610 4.740 0.000 0.000 0.181 155 N C 1.456 177.052 175.510 0.143 0.000 1.016 155 N CA 0.679 53.789 53.050 0.101 0.000 0.870 155 N CB -0.098 38.430 38.487 0.068 0.000 0.979 155 N HN 0.058 nan 8.380 nan 0.000 0.431 156 F N 1.200 121.168 119.950 0.030 0.000 2.069 156 F HA -0.114 4.413 4.527 0.000 0.000 0.298 156 F C 2.171 177.998 175.800 0.046 0.000 1.113 156 F CA 1.798 59.822 58.000 0.039 0.000 1.214 156 F CB -0.834 38.201 39.000 0.058 0.000 0.978 156 F HN 0.105 nan 8.300 nan 0.000 0.474 157 A N 0.072 123.144 122.820 0.421 0.000 1.883 157 A HA -0.273 4.047 4.320 0.000 0.000 0.217 157 A C 2.338 179.998 177.584 0.126 0.000 1.186 157 A CA 2.083 54.284 52.037 0.273 0.000 0.624 157 A CB -0.970 18.154 19.000 0.207 0.000 0.822 157 A HN 0.493 nan 8.150 nan 0.000 0.444 158 K N -0.644 119.815 120.400 0.099 0.000 2.057 158 K HA -0.153 4.167 4.320 0.000 0.000 0.207 158 K C 2.164 178.769 176.600 0.008 0.000 1.049 158 K CA 1.999 58.317 56.287 0.051 0.000 0.931 158 K CB -0.296 32.235 32.500 0.052 0.000 0.714 158 K HN 0.668 nan 8.250 nan 0.000 0.440 159 T N -1.879 112.669 114.554 -0.009 0.000 2.942 159 T HA 0.070 4.420 4.350 0.000 0.000 0.265 159 T C 2.000 176.652 174.700 -0.079 0.000 1.062 159 T CA 0.768 62.841 62.100 -0.045 0.000 1.139 159 T CB -0.141 68.694 68.868 -0.054 0.000 0.883 159 T HN 0.213 nan 8.240 nan 0.000 0.468 160 A N 1.149 123.898 122.820 -0.118 0.000 1.930 160 A HA 0.144 4.464 4.320 0.000 0.000 0.217 160 A C 2.543 180.077 177.584 -0.083 0.000 1.175 160 A CA 1.296 53.254 52.037 -0.132 0.000 0.627 160 A CB -0.946 17.954 19.000 -0.165 0.000 0.815 160 A HN 0.404 nan 8.150 nan 0.000 0.443 161 V N 0.216 120.084 119.914 -0.075 0.000 2.667 161 V HA -0.182 3.938 4.120 0.000 0.000 0.252 161 V C 2.502 178.469 176.094 -0.211 0.000 1.065 161 V CA 2.234 64.442 62.300 -0.154 0.000 1.083 161 V CB -0.515 31.245 31.823 -0.105 0.000 0.692 161 V HN 0.644 nan 8.190 nan 0.000 0.468 162 K N 0.805 121.135 120.400 -0.118 0.000 2.057 162 K HA -0.088 4.232 4.320 0.000 0.000 0.206 162 K C 1.890 178.437 176.600 -0.088 0.000 1.050 162 K CA 1.601 57.826 56.287 -0.103 0.000 0.935 162 K CB -0.513 31.955 32.500 -0.054 0.000 0.715 162 K HN 0.392 nan 8.250 nan 0.000 0.439 163 L N 0.447 121.648 121.223 -0.037 0.000 2.046 163 L HA -0.156 4.184 4.340 0.000 0.000 0.208 163 L C 2.482 179.390 176.870 0.063 0.000 1.077 163 L CA 1.286 56.154 54.840 0.047 0.000 0.747 163 L CB -0.537 41.585 42.059 0.105 0.000 0.896 163 L HN 0.256 nan 8.230 nan 0.000 0.432 164 L N 0.102 121.340 121.223 0.025 0.000 2.042 164 L HA -0.278 4.063 4.340 0.000 0.000 0.210 164 L C 2.842 179.593 176.870 -0.198 0.000 1.076 164 L CA 1.745 56.583 54.840 -0.004 0.000 0.749 164 L CB -0.310 41.638 42.059 -0.186 0.000 0.893 164 L HN 0.420 nan 8.230 nan 0.000 0.432 165 Q N -1.751 117.866 119.800 -0.306 0.000 2.230 165 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 165 Q C 1.156 177.134 176.000 -0.037 0.000 0.963 165 Q CA 1.468 57.155 55.803 -0.194 0.000 0.866 165 Q CB -0.170 28.364 28.738 -0.340 0.000 0.931 165 Q HN 0.477 nan 8.270 nan 0.000 0.452 166 D N 1.062 121.395 120.400 -0.112 0.000 2.201 166 D HA 0.069 4.709 4.640 0.000 0.000 0.209 166 D C 1.777 178.004 176.300 -0.121 0.000 0.961 166 D CA 0.739 54.688 54.000 -0.084 0.000 0.861 166 D CB 0.229 40.992 40.800 -0.063 0.000 0.997 166 D HN 0.260 nan 8.370 nan 0.000 0.486 167 L N -0.353 120.686 121.223 -0.307 0.000 2.592 167 L HA 0.270 4.610 4.340 0.000 0.000 0.227 167 L C 1.052 177.304 176.870 -1.030 0.000 1.127 167 L CA 0.218 54.681 54.840 -0.629 0.000 0.884 167 L CB 0.075 41.724 42.059 -0.683 0.000 1.065 167 L HN 0.048 nan 8.230 nan 0.000 0.457 168 G N 0.266 108.385 108.800 -1.136 0.000 2.212 168 G HA2 -0.277 3.683 3.960 0.000 0.000 0.255 168 G HA3 -0.277 3.683 3.960 0.000 0.000 0.255 168 G C -0.101 174.259 174.900 -0.901 0.000 1.062 168 G CA -0.376 43.737 45.100 -1.645 0.000 0.815 168 G HN 0.101 nan 8.290 nan 0.000 0.497 169 F N -0.102 119.639 119.950 -0.348 0.000 2.370 169 F HA 0.455 4.982 4.527 0.000 0.000 0.319 169 F C 1.361 177.237 175.800 0.126 0.000 1.129 169 F CA -0.930 57.018 58.000 -0.087 0.000 1.109 169 F CB 0.754 39.697 39.000 -0.095 0.000 1.262 169 F HN 0.022 nan 8.300 nan 0.000 0.534 170 D N 0.236 120.890 120.400 0.424 0.000 2.369 170 D HA 0.295 4.935 4.640 0.000 0.000 0.211 170 D C 0.788 177.356 176.300 0.447 0.000 1.077 170 D CA 0.533 54.838 54.000 0.509 0.000 0.842 170 D CB 0.828 41.851 40.800 0.372 0.000 0.947 170 D HN 0.674 nan 8.370 nan 0.000 0.509 171 G N 0.116 109.061 108.800 0.241 0.000 2.323 171 G HA2 0.389 4.349 3.960 0.000 0.000 0.291 171 G HA3 0.389 4.349 3.960 0.000 0.000 0.291 171 G C -2.055 172.852 174.900 0.012 0.000 1.278 171 G CA -0.853 44.325 45.100 0.129 0.000 0.860 171 G HN 0.034 nan 8.290 nan 0.000 0.504 172 L N 0.098 121.316 121.223 -0.007 0.000 2.422 172 L HA 0.641 4.981 4.340 0.000 0.000 0.264 172 L C -1.467 175.402 176.870 -0.001 0.000 0.984 172 L CA -0.839 53.989 54.840 -0.021 0.000 0.819 172 L CB 2.551 44.628 42.059 0.029 0.000 1.330 172 L HN 0.668 nan 8.230 nan 0.000 0.410 173 D N 2.076 122.504 120.400 0.045 0.000 2.375 173 D HA 0.585 5.225 4.640 0.000 0.000 0.247 173 D C -1.091 175.344 176.300 0.226 0.000 1.061 173 D CA -0.217 53.838 54.000 0.091 0.000 0.834 173 D CB 1.554 42.425 40.800 0.119 0.000 1.247 173 D HN 0.326 nan 8.370 nan 0.000 0.489 174 I N 2.874 123.583 120.570 0.232 0.000 2.362 174 I HA 0.256 4.426 4.170 0.000 0.000 0.289 174 I C -0.572 175.710 176.117 0.276 0.000 0.994 174 I CA -0.677 60.814 61.300 0.318 0.000 1.158 174 I CB 1.685 39.894 38.000 0.347 0.000 1.315 174 I HN 0.345 nan 8.210 nan 0.000 0.451 175 D N 7.247 127.819 120.400 0.287 0.000 2.460 175 D HA 0.102 4.742 4.640 0.000 0.000 0.268 175 D C -1.239 175.103 176.300 0.069 0.000 1.153 175 D CA -0.339 53.787 54.000 0.210 0.000 0.929 175 D CB 0.511 41.495 40.800 0.307 0.000 1.015 175 D HN 0.323 nan 8.370 nan 0.000 0.502 176 W N 3.704 124.729 121.300 -0.459 0.000 2.308 176 W HA 0.399 5.059 4.660 0.000 0.000 0.311 176 W C -0.872 175.365 176.519 -0.471 0.000 1.088 176 W CA -1.022 55.862 57.345 -0.768 0.000 1.309 176 W CB 0.392 28.881 29.460 -1.618 0.000 1.229 176 W HN 0.247 nan 8.180 nan 0.000 0.427 177 E N 6.519 126.660 120.200 -0.097 0.000 2.256 177 E HA 0.269 4.619 4.350 0.000 0.000 0.243 177 E C -1.480 174.854 176.600 -0.443 0.000 0.925 177 E CA -0.337 55.565 56.400 -0.831 0.000 0.748 177 E CB 0.979 30.089 29.700 -0.984 0.000 1.206 177 E HN 0.273 nan 8.360 nan 0.000 0.428 178 Y N 0.245 120.615 120.300 0.117 0.000 2.597 178 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 178 Y C -2.477 173.282 175.900 -0.236 0.000 1.097 178 Y CA -2.907 55.161 58.100 -0.054 0.000 1.037 178 Y CB 1.144 39.572 38.460 -0.054 0.000 1.305 178 Y HN 0.288 nan 8.280 nan 0.000 0.463 179 P HA 0.068 nan 4.420 nan 0.000 0.264 179 P C -0.197 177.016 177.300 -0.146 0.000 1.193 179 P CA 0.486 63.225 63.100 -0.602 0.000 0.763 179 P CB 0.610 31.837 31.700 -0.789 0.000 0.810 180 E N 1.666 121.853 120.200 -0.021 0.000 2.460 180 E HA 0.033 4.383 4.350 0.000 0.000 0.200 180 E C 0.295 176.893 176.600 -0.003 0.000 1.011 180 E CA 0.177 56.587 56.400 0.018 0.000 0.912 180 E CB 0.063 29.803 29.700 0.067 0.000 0.953 180 E HN 0.562 nan 8.360 nan 0.000 0.494 181 N N -1.122 117.564 118.700 -0.024 0.000 3.106 181 N HA 0.002 4.742 4.740 0.000 0.000 0.253 181 N C -0.226 175.260 175.510 -0.040 0.000 1.506 181 N CA -0.602 52.440 53.050 -0.014 0.000 0.876 181 N CB 0.509 39.006 38.487 0.016 0.000 1.452 181 N HN -0.253 nan 8.380 nan 0.000 0.542 182 D N -1.045 119.354 120.400 -0.003 0.000 2.149 182 D HA -0.193 4.447 4.640 0.000 0.000 0.198 182 D C 1.468 177.770 176.300 0.004 0.000 0.990 182 D CA 1.598 55.609 54.000 0.018 0.000 0.839 182 D CB 0.246 41.106 40.800 0.099 0.000 0.948 182 D HN 0.574 nan 8.370 nan 0.000 0.460 183 Q N 0.268 120.085 119.800 0.028 0.000 2.084 183 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 183 Q C 2.062 178.085 176.000 0.039 0.000 0.978 183 Q CA 1.663 57.493 55.803 0.046 0.000 0.844 183 Q CB -0.198 28.573 28.738 0.055 0.000 0.898 183 Q HN 0.433 nan 8.270 nan 0.000 0.426 184 Q N -0.812 119.005 119.800 0.027 0.000 2.079 184 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 184 Q C 2.058 177.982 176.000 -0.128 0.000 0.974 184 Q CA 1.248 57.081 55.803 0.050 0.000 0.840 184 Q CB -0.261 28.526 28.738 0.080 0.000 0.898 184 Q HN 0.506 nan 8.270 nan 0.000 0.430 185 A N 1.120 123.790 122.820 -0.251 0.000 1.933 185 A HA -0.240 4.080 4.320 0.000 0.000 0.218 185 A C 1.743 179.118 177.584 -0.349 0.000 1.175 185 A CA 1.818 53.604 52.037 -0.419 0.000 0.628 185 A CB -0.595 17.977 19.000 -0.714 0.000 0.814 185 A HN 0.313 nan 8.150 nan 0.000 0.444 186 N N -0.002 118.582 118.700 -0.193 0.000 2.106 186 N HA -0.115 4.625 4.740 0.000 0.000 0.188 186 N C 1.196 176.751 175.510 0.075 0.000 1.029 186 N CA 1.514 54.582 53.050 0.030 0.000 0.848 186 N CB -0.156 38.401 38.487 0.118 0.000 1.007 186 N HN 0.380 nan 8.380 nan 0.000 0.423 187 D N -0.290 120.170 120.400 0.101 0.000 2.144 187 D HA -0.150 4.490 4.640 0.000 0.000 0.199 187 D C 1.601 178.046 176.300 0.242 0.000 0.984 187 D CA 0.537 54.633 54.000 0.161 0.000 0.834 187 D CB -0.333 40.586 40.800 0.198 0.000 0.955 187 D HN 0.202 nan 8.370 nan 0.000 0.465 188 F N 1.730 121.694 119.950 0.024 0.000 2.095 188 F HA -0.181 4.346 4.527 0.000 0.000 0.298 188 F C 2.232 178.002 175.800 -0.050 0.000 1.104 188 F CA 0.583 58.578 58.000 -0.008 0.000 1.232 188 F CB -0.712 38.076 39.000 -0.353 0.000 0.987 188 F HN -0.203 nan 8.300 nan 0.000 0.475 189 V N 0.707 120.629 119.914 0.013 0.000 2.343 189 V HA -0.306 3.814 4.120 0.000 0.000 0.247 189 V C 2.625 178.722 176.094 0.004 0.000 1.051 189 V CA 1.794 64.057 62.300 -0.062 0.000 1.036 189 V CB -0.759 31.067 31.823 0.006 0.000 0.654 189 V HN 0.304 nan 8.190 nan 0.000 0.451 190 L N -0.867 120.391 121.223 0.057 0.000 2.093 190 L HA -0.162 4.178 4.340 0.000 0.000 0.208 190 L C 2.435 179.334 176.870 0.048 0.000 1.085 190 L CA 1.053 55.925 54.840 0.055 0.000 0.755 190 L CB -0.614 41.485 42.059 0.067 0.000 0.904 190 L HN 0.341 nan 8.230 nan 0.000 0.435 191 L N 0.031 121.294 121.223 0.067 0.000 2.017 191 L HA -0.190 4.150 4.340 0.000 0.000 0.208 191 L C 2.347 179.223 176.870 0.010 0.000 1.073 191 L CA 1.710 56.556 54.840 0.010 0.000 0.745 191 L CB -0.446 41.612 42.059 -0.000 0.000 0.894 191 L HN 0.083 nan 8.230 nan 0.000 0.432 192 L N -0.578 120.650 121.223 0.008 0.000 2.042 192 L HA -0.267 4.074 4.340 0.000 0.000 0.210 192 L C 2.632 179.500 176.870 -0.004 0.000 1.076 192 L CA 1.672 56.490 54.840 -0.037 0.000 0.749 192 L CB -0.651 41.300 42.059 -0.179 0.000 0.893 192 L HN 0.285 nan 8.230 nan 0.000 0.432 193 K N -0.438 119.964 120.400 0.003 0.000 2.057 193 K HA -0.217 4.103 4.320 0.000 0.000 0.207 193 K C 2.088 178.717 176.600 0.048 0.000 1.049 193 K CA 1.292 57.594 56.287 0.025 0.000 0.931 193 K CB -0.118 32.398 32.500 0.027 0.000 0.714 193 K HN 0.089 nan 8.250 nan 0.000 0.440 194 E N 0.825 121.058 120.200 0.054 0.000 2.077 194 E HA -0.130 4.221 4.350 0.000 0.000 0.193 194 E C 1.911 178.572 176.600 0.101 0.000 0.989 194 E CA 0.864 57.309 56.400 0.076 0.000 0.800 194 E CB -0.115 29.631 29.700 0.076 0.000 0.746 194 E HN 0.014 nan 8.360 nan 0.000 0.452 195 V N 0.351 120.332 119.914 0.112 0.000 2.358 195 V HA -0.203 3.917 4.120 0.000 0.000 0.246 195 V C 2.402 178.563 176.094 0.110 0.000 1.047 195 V CA 1.806 64.192 62.300 0.143 0.000 1.035 195 V CB -0.473 31.456 31.823 0.177 0.000 0.658 195 V HN 0.148 nan 8.190 nan 0.000 0.452 196 R N 0.773 121.324 120.500 0.084 0.000 2.083 196 R HA -0.160 4.180 4.340 0.000 0.000 0.237 196 R C 2.294 178.657 176.300 0.105 0.000 1.137 196 R CA 2.526 58.677 56.100 0.085 0.000 0.951 196 R CB -1.240 29.098 30.300 0.064 0.000 0.851 196 R HN 0.509 nan 8.270 nan 0.000 0.434 197 T N 0.173 114.784 114.554 0.094 0.000 2.746 197 T HA -0.092 4.258 4.350 0.000 0.000 0.267 197 T C 1.763 176.533 174.700 0.115 0.000 1.039 197 T CA 1.503 63.661 62.100 0.097 0.000 1.142 197 T CB -0.499 68.417 68.868 0.080 0.000 0.866 197 T HN 0.445 nan 8.240 nan 0.000 0.444 198 A N 1.079 123.970 122.820 0.119 0.000 1.898 198 A HA 0.043 4.363 4.320 0.000 0.000 0.216 198 A C 2.300 179.987 177.584 0.172 0.000 1.181 198 A CA 1.110 53.226 52.037 0.132 0.000 0.620 198 A CB -0.816 18.254 19.000 0.117 0.000 0.819 198 A HN 0.464 nan 8.150 nan 0.000 0.442 199 L N -0.444 120.880 121.223 0.169 0.000 2.046 199 L HA -0.204 4.136 4.340 0.000 0.000 0.208 199 L C 2.081 179.144 176.870 0.321 0.000 1.077 199 L CA 1.507 56.489 54.840 0.237 0.000 0.747 199 L CB -0.621 41.561 42.059 0.205 0.000 0.896 199 L HN 0.304 nan 8.230 nan 0.000 0.432 200 D N -0.609 119.926 120.400 0.226 0.000 2.144 200 D HA -0.131 4.509 4.640 0.000 0.000 0.199 200 D C 2.403 178.801 176.300 0.163 0.000 0.984 200 D CA 1.274 55.391 54.000 0.194 0.000 0.834 200 D CB -0.017 40.870 40.800 0.145 0.000 0.955 200 D HN 0.160 nan 8.370 nan 0.000 0.465 201 S N -0.163 115.630 115.700 0.156 0.000 2.368 201 S HA -0.159 4.311 4.470 0.000 0.000 0.224 201 S C 1.839 176.516 174.600 0.129 0.000 1.029 201 S CA 0.472 58.744 58.200 0.121 0.000 0.988 201 S CB -0.342 62.925 63.200 0.113 0.000 0.838 201 S HN 0.363 nan 8.310 nan 0.000 0.462 202 Y N 2.088 122.450 120.300 0.102 0.000 2.181 202 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 202 Y C 2.680 178.673 175.900 0.155 0.000 1.146 202 Y CA 1.478 59.638 58.100 0.100 0.000 1.164 202 Y CB -0.714 37.787 38.460 0.068 0.000 0.982 202 Y HN 0.244 nan 8.280 nan 0.000 0.515 203 S N -0.016 115.756 115.700 0.119 0.000 2.368 203 S HA -0.149 4.321 4.470 0.000 0.000 0.224 203 S C 2.283 176.842 174.600 -0.068 0.000 1.029 203 S CA 1.156 59.402 58.200 0.078 0.000 0.988 203 S CB -0.852 62.485 63.200 0.227 0.000 0.838 203 S HN 0.648 nan 8.310 nan 0.000 0.462 204 A N 1.031 123.839 122.820 -0.020 0.000 1.940 204 A HA 0.162 4.482 4.320 0.000 0.000 0.219 204 A C 2.361 179.901 177.584 -0.073 0.000 1.176 204 A CA 1.902 53.920 52.037 -0.032 0.000 0.631 204 A CB -1.118 17.884 19.000 0.003 0.000 0.814 204 A HN 0.729 nan 8.150 nan 0.000 0.446 205 A N -0.553 122.199 122.820 -0.113 0.000 1.935 205 A HA 0.017 4.337 4.320 0.000 0.000 0.214 205 A C 1.458 178.925 177.584 -0.194 0.000 1.178 205 A CA 1.448 53.408 52.037 -0.128 0.000 0.640 205 A CB -0.229 18.714 19.000 -0.095 0.000 0.825 205 A HN 0.601 nan 8.150 nan 0.000 0.447 206 N N -1.823 116.654 118.700 -0.371 0.000 2.194 206 N HA 0.442 5.182 4.740 0.000 0.000 0.231 206 N C 0.080 175.418 175.510 -0.286 0.000 1.247 206 N CA 0.635 53.469 53.050 -0.362 0.000 0.884 206 N CB 1.259 39.451 38.487 -0.491 0.000 1.146 206 N HN 0.343 nan 8.380 nan 0.000 0.516 207 A N 0.057 122.747 122.820 -0.217 0.000 2.543 207 A HA 0.592 4.912 4.320 0.000 0.000 0.279 207 A C 1.167 178.684 177.584 -0.112 0.000 0.917 207 A CA 0.010 51.979 52.037 -0.114 0.000 1.036 207 A CB -0.428 18.590 19.000 0.030 0.000 1.227 207 A HN 0.135 nan 8.150 nan 0.000 0.503 208 G N -0.496 108.245 108.800 -0.099 0.000 2.361 208 G HA2 0.092 4.053 3.960 0.000 0.000 0.294 208 G HA3 0.092 4.053 3.960 0.000 0.000 0.294 208 G C 1.625 176.481 174.900 -0.073 0.000 1.004 208 G CA 1.308 46.362 45.100 -0.076 0.000 0.870 208 G HN 2.272 nan 8.290 nan 0.000 0.510 209 G N -1.765 106.990 108.800 -0.075 0.000 2.176 209 G HA2 -0.116 3.844 3.960 0.000 0.000 0.253 209 G HA3 -0.116 3.844 3.960 0.000 0.000 0.253 209 G C 0.430 175.268 174.900 -0.103 0.000 0.979 209 G CA 1.078 46.143 45.100 -0.058 0.000 0.641 209 G HN 1.900 nan 8.290 nan 0.000 0.530 210 Q N 0.505 120.182 119.800 -0.204 0.000 2.368 210 Q HA 0.219 4.559 4.340 0.000 0.000 0.331 210 Q C 0.289 176.034 176.000 -0.426 0.000 1.086 210 Q CA 0.375 55.967 55.803 -0.352 0.000 1.031 210 Q CB 0.108 28.502 28.738 -0.573 0.000 1.125 210 Q HN 0.617 nan 8.270 nan 0.000 0.389 211 H N 4.831 123.702 119.070 -0.333 0.000 2.911 211 H HA 0.255 4.811 4.556 0.000 0.000 0.273 211 H C -1.120 174.089 175.328 -0.198 0.000 1.157 211 H CA -0.393 55.540 56.048 -0.193 0.000 1.402 211 H CB -0.359 29.368 29.762 -0.059 0.000 1.463 211 H HN 0.458 nan 8.280 nan 0.000 0.475 212 F N 4.401 124.208 119.950 -0.239 0.000 2.389 212 F HA 0.203 4.730 4.527 0.000 0.000 0.337 212 F C 0.242 175.805 175.800 -0.395 0.000 1.112 212 F CA -0.506 57.392 58.000 -0.170 0.000 1.192 212 F CB 0.551 39.554 39.000 0.006 0.000 1.185 212 F HN 0.379 nan 8.300 nan 0.000 0.552 213 L N 3.178 124.422 121.223 0.034 0.000 2.379 213 L HA 0.549 4.889 4.340 0.000 0.000 0.269 213 L C -0.883 175.954 176.870 -0.055 0.000 1.084 213 L CA -0.953 53.855 54.840 -0.054 0.000 0.802 213 L CB 1.352 43.444 42.059 0.055 0.000 1.175 213 L HN 0.404 nan 8.230 nan 0.000 0.448 214 L N 2.015 123.167 121.223 -0.119 0.000 2.439 214 L HA 0.661 5.001 4.340 0.000 0.000 0.270 214 L C -0.270 176.434 176.870 -0.277 0.000 0.972 214 L CA 0.196 54.960 54.840 -0.126 0.000 0.836 214 L CB 1.861 43.881 42.059 -0.065 0.000 1.255 214 L HN 0.788 nan 8.230 nan 0.000 0.404 215 T N 1.764 116.126 114.554 -0.320 0.000 2.831 215 T HA 0.916 5.267 4.350 0.000 0.000 0.287 215 T C -0.593 173.954 174.700 -0.255 0.000 1.070 215 T CA -0.195 61.625 62.100 -0.466 0.000 1.010 215 T CB 1.637 70.057 68.868 -0.747 0.000 1.264 215 T HN 1.088 nan 8.240 nan 0.000 0.532 216 V N -2.305 117.470 119.914 -0.231 0.000 2.971 216 V HA 0.947 5.067 4.120 0.000 0.000 0.309 216 V C -0.323 175.851 176.094 0.134 0.000 1.130 216 V CA -1.335 60.947 62.300 -0.031 0.000 0.964 216 V CB 1.204 32.942 31.823 -0.141 0.000 1.029 216 V HN 1.504 nan 8.190 nan 0.000 0.427 217 A N 2.518 125.494 122.820 0.259 0.000 2.276 217 A HA 0.832 5.152 4.320 0.000 0.000 0.300 217 A C 0.288 178.053 177.584 0.301 0.000 1.235 217 A CA -0.252 51.980 52.037 0.324 0.000 0.867 217 A CB 0.250 19.474 19.000 0.373 0.000 1.137 217 A HN 1.162 nan 8.150 nan 0.000 0.527 218 S N 3.940 119.829 115.700 0.315 0.000 2.532 218 S HA 0.716 5.186 4.470 0.000 0.000 0.301 218 S C -2.735 172.060 174.600 0.324 0.000 1.083 218 S CA -1.227 57.207 58.200 0.390 0.000 1.025 218 S CB 1.574 65.092 63.200 0.530 0.000 1.056 218 S HN 0.696 nan 8.310 nan 0.000 0.494 219 P HA 0.265 nan 4.420 nan 0.000 0.275 219 P C -0.287 177.117 177.300 0.172 0.000 1.228 219 P CA -0.309 62.914 63.100 0.205 0.000 0.786 219 P CB 0.978 32.677 31.700 -0.001 0.000 0.927 220 A N 2.601 125.452 122.820 0.051 0.000 2.252 220 A HA 0.313 4.633 4.320 0.000 0.000 0.213 220 A C 1.321 178.858 177.584 -0.079 0.000 1.188 220 A CA 0.405 52.476 52.037 0.056 0.000 0.863 220 A CB -0.620 18.466 19.000 0.143 0.000 0.893 220 A HN 0.624 nan 8.150 nan 0.000 0.495 221 G N 0.851 109.535 108.800 -0.193 0.000 2.354 221 G HA2 0.408 4.368 3.960 0.000 0.000 0.266 221 G HA3 0.408 4.368 3.960 0.000 0.000 0.266 221 G C -1.448 173.421 174.900 -0.051 0.000 1.242 221 G CA -0.772 44.238 45.100 -0.149 0.000 0.923 221 G HN 0.070 nan 8.290 nan 0.000 0.476 222 P HA -0.151 nan 4.420 nan 0.000 0.216 222 P C 1.333 178.597 177.300 -0.059 0.000 1.157 222 P CA 1.113 64.196 63.100 -0.029 0.000 0.880 222 P CB 0.332 32.029 31.700 -0.004 0.000 0.791 223 D N -0.831 119.551 120.400 -0.030 0.000 2.144 223 D HA -0.140 4.500 4.640 0.000 0.000 0.199 223 D C 1.773 178.021 176.300 -0.088 0.000 0.984 223 D CA 1.065 55.037 54.000 -0.047 0.000 0.834 223 D CB -0.262 40.528 40.800 -0.018 0.000 0.955 223 D HN 0.223 nan 8.370 nan 0.000 0.465 224 K N 0.641 120.955 120.400 -0.142 0.000 2.062 224 K HA 0.007 4.327 4.320 0.000 0.000 0.205 224 K C 2.429 178.942 176.600 -0.144 0.000 1.051 224 K CA 0.225 56.395 56.287 -0.195 0.000 0.941 224 K CB -0.305 31.947 32.500 -0.413 0.000 0.719 224 K HN 0.261 nan 8.250 nan 0.000 0.440 225 I N 1.570 122.045 120.570 -0.158 0.000 2.208 225 I HA -0.280 3.890 4.170 0.000 0.000 0.245 225 I C 2.139 178.145 176.117 -0.186 0.000 1.097 225 I CA 1.391 62.560 61.300 -0.219 0.000 1.363 225 I CB -0.232 37.547 38.000 -0.368 0.000 1.051 225 I HN 0.139 nan 8.210 nan 0.000 0.413 226 K N 0.209 120.525 120.400 -0.140 0.000 2.280 226 K HA -0.107 4.213 4.320 0.000 0.000 0.202 226 K C 1.943 178.510 176.600 -0.055 0.000 1.047 226 K CA 0.925 57.155 56.287 -0.095 0.000 0.942 226 K CB -0.077 32.379 32.500 -0.073 0.000 0.739 226 K HN 0.193 nan 8.250 nan 0.000 0.457 227 V N 1.802 121.677 119.914 -0.065 0.000 2.548 227 V HA -0.112 4.008 4.120 0.000 0.000 0.249 227 V C 1.192 177.242 176.094 -0.074 0.000 1.055 227 V CA 0.917 63.181 62.300 -0.060 0.000 1.065 227 V CB -0.423 31.348 31.823 -0.088 0.000 0.681 227 V HN 0.200 nan 8.190 nan 0.000 0.462 228 L N 0.050 121.235 121.223 -0.063 0.000 2.452 228 L HA 0.201 4.541 4.340 0.000 0.000 0.267 228 L C 0.255 177.180 176.870 0.092 0.000 1.188 228 L CA 0.075 54.890 54.840 -0.041 0.000 0.821 228 L CB -0.083 42.005 42.059 0.049 0.000 1.102 228 L HN 0.278 nan 8.230 nan 0.000 0.470 229 H N 3.351 122.422 119.070 0.002 0.000 2.788 229 H HA 0.177 4.733 4.556 0.000 0.000 0.254 229 H C 0.792 176.154 175.328 0.056 0.000 1.541 229 H CA -0.576 55.475 56.048 0.006 0.000 1.295 229 H CB 0.643 30.401 29.762 -0.006 0.000 1.592 229 H HN 0.577 nan 8.280 nan 0.000 0.545 230 L N 1.339 122.668 121.223 0.176 0.000 2.012 230 L HA -0.245 4.095 4.340 0.000 0.000 0.210 230 L C 2.205 179.218 176.870 0.239 0.000 1.073 230 L CA 1.571 56.535 54.840 0.207 0.000 0.748 230 L CB -0.255 41.808 42.059 0.006 0.000 0.891 230 L HN 0.507 nan 8.230 nan 0.000 0.431 231 K N -0.312 120.167 120.400 0.132 0.000 2.057 231 K HA -0.147 4.173 4.320 0.000 0.000 0.206 231 K C 1.760 178.429 176.600 0.115 0.000 1.050 231 K CA 1.357 57.713 56.287 0.115 0.000 0.935 231 K CB -0.189 32.343 32.500 0.054 0.000 0.715 231 K HN 0.271 nan 8.250 nan 0.000 0.439 232 D N 0.782 121.240 120.400 0.097 0.000 2.144 232 D HA -0.124 4.516 4.640 0.000 0.000 0.199 232 D C 1.876 178.197 176.300 0.036 0.000 0.984 232 D CA 1.237 55.276 54.000 0.065 0.000 0.834 232 D CB -0.018 40.828 40.800 0.077 0.000 0.955 232 D HN 0.185 nan 8.370 nan 0.000 0.465 233 M N 0.132 119.761 119.600 0.048 0.000 2.099 233 M HA -0.147 4.333 4.480 0.000 0.000 0.262 233 M C 1.870 178.131 176.300 -0.065 0.000 1.067 233 M CA 1.198 56.433 55.300 -0.108 0.000 1.124 233 M CB -0.120 32.379 32.600 -0.170 0.000 1.353 233 M HN -0.153 nan 8.290 nan 0.000 0.410 234 D N 0.129 120.668 120.400 0.231 0.000 2.149 234 D HA -0.244 4.396 4.640 0.000 0.000 0.198 234 D C 1.974 178.351 176.300 0.127 0.000 0.990 234 D CA 1.317 55.504 54.000 0.312 0.000 0.839 234 D CB -0.061 41.018 40.800 0.464 0.000 0.948 234 D HN 0.337 nan 8.370 nan 0.000 0.460 235 Q N -0.902 118.949 119.800 0.085 0.000 2.234 235 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 235 Q C 1.209 177.222 176.000 0.023 0.000 0.980 235 Q CA 1.033 56.867 55.803 0.052 0.000 0.869 235 Q CB 0.147 28.910 28.738 0.041 0.000 0.912 235 Q HN 0.314 nan 8.270 nan 0.000 0.436 236 Q N -0.585 119.201 119.800 -0.025 0.000 2.356 236 Q HA 0.227 4.567 4.340 0.000 0.000 0.205 236 Q C 0.036 175.988 176.000 -0.081 0.000 0.901 236 Q CA 0.225 56.000 55.803 -0.047 0.000 0.938 236 Q CB 0.670 29.354 28.738 -0.090 0.000 1.081 236 Q HN 0.318 nan 8.270 nan 0.000 0.517 237 L N 0.586 121.736 121.223 -0.121 0.000 2.334 237 L HA 0.305 4.645 4.340 0.000 0.000 0.275 237 L C 0.936 177.775 176.870 -0.052 0.000 1.036 237 L CA -0.499 54.224 54.840 -0.195 0.000 0.807 237 L CB 1.241 43.003 42.059 -0.495 0.000 1.231 237 L HN -0.124 nan 8.230 nan 0.000 0.438 238 D N 1.385 121.740 120.400 -0.076 0.000 2.216 238 D HA 0.083 4.723 4.640 0.000 0.000 0.208 238 D C -0.301 176.153 176.300 0.255 0.000 0.960 238 D CA 1.350 55.411 54.000 0.101 0.000 0.861 238 D CB 0.606 41.468 40.800 0.103 0.000 0.985 238 D HN 0.341 nan 8.370 nan 0.000 0.493 239 F N -2.356 117.589 119.950 -0.007 0.000 2.799 239 F HA 0.475 5.002 4.527 0.000 0.000 0.316 239 F C -2.231 173.585 175.800 0.027 0.000 1.155 239 F CA -1.688 56.359 58.000 0.079 0.000 0.916 239 F CB 0.398 39.423 39.000 0.043 0.000 1.294 239 F HN -0.343 nan 8.300 nan 0.000 0.447 240 W N 1.657 123.086 121.300 0.215 0.000 2.532 240 W HA 0.538 5.198 4.660 0.000 0.000 0.321 240 W C -0.701 175.895 176.519 0.128 0.000 1.037 240 W CA -0.675 56.716 57.345 0.077 0.000 1.220 240 W CB 1.524 30.943 29.460 -0.068 0.000 1.361 240 W HN 0.320 nan 8.180 nan 0.000 0.468 241 N N 3.904 122.812 118.700 0.347 0.000 2.558 241 N HA 0.156 4.896 4.740 0.000 0.000 0.233 241 N C -0.974 174.662 175.510 0.210 0.000 1.038 241 N CA -0.483 52.745 53.050 0.298 0.000 0.934 241 N CB 1.090 39.801 38.487 0.374 0.000 1.175 241 N HN 0.360 nan 8.380 nan 0.000 0.512 242 L N 2.589 123.862 121.223 0.083 0.000 2.361 242 L HA 0.228 4.568 4.340 0.000 0.000 0.278 242 L C 0.475 177.285 176.870 -0.100 0.000 1.113 242 L CA 0.244 55.072 54.840 -0.019 0.000 0.849 242 L CB 0.313 42.297 42.059 -0.125 0.000 1.155 242 L HN 0.403 nan 8.230 nan 0.000 0.452 243 M N 6.418 125.922 119.600 -0.161 0.000 3.436 243 M HA 0.208 4.688 4.480 0.000 0.000 0.240 243 M C 0.693 176.583 176.300 -0.683 0.000 1.469 243 M CA -0.026 54.896 55.300 -0.631 0.000 1.622 243 M CB 0.056 32.457 32.600 -0.331 0.000 1.098 243 M HN 0.802 nan 8.290 nan 0.000 0.568 244 A N 3.183 125.648 122.820 -0.590 0.000 3.074 244 A HA 0.380 4.701 4.320 0.000 0.000 0.251 244 A C -0.681 176.589 177.584 -0.522 0.000 1.695 244 A CA -0.183 51.696 52.037 -0.264 0.000 1.343 244 A CB -0.914 18.050 19.000 -0.060 0.000 1.078 244 A HN 0.733 nan 8.150 nan 0.000 0.644 245 Y N -4.674 115.399 120.300 -0.378 0.000 2.905 245 Y HA 0.545 5.095 4.550 0.000 0.000 0.322 245 Y C -0.232 175.525 175.900 -0.239 0.000 1.455 245 Y CA -1.899 55.919 58.100 -0.470 0.000 1.083 245 Y CB 0.068 38.435 38.460 -0.156 0.000 1.473 245 Y HN 0.156 nan 8.280 nan 0.000 0.449 246 D N -0.649 119.911 120.400 0.268 0.000 2.837 246 D HA -0.207 4.433 4.640 0.000 0.000 0.230 246 D C 0.257 176.825 176.300 0.446 0.000 1.152 246 D CA 1.108 55.327 54.000 0.364 0.000 0.736 246 D CB -1.254 39.725 40.800 0.298 0.000 1.084 246 D HN 0.627 nan 8.370 nan 0.000 0.429 247 Y N -0.859 119.607 120.300 0.276 0.000 2.571 247 Y HA 0.347 4.897 4.550 0.000 0.000 0.294 247 Y C 1.600 177.792 175.900 0.487 0.000 1.141 247 Y CA 0.499 58.767 58.100 0.279 0.000 1.308 247 Y CB 0.153 38.805 38.460 0.321 0.000 1.002 247 Y HN 0.242 nan 8.280 nan 0.000 0.551 248 A N -1.444 121.707 122.820 0.553 0.000 2.574 248 A HA 0.817 5.137 4.320 0.000 0.000 0.297 248 A C 0.102 177.675 177.584 -0.017 0.000 1.062 248 A CA 0.026 52.225 52.037 0.270 0.000 0.686 248 A CB 1.154 20.290 19.000 0.226 0.000 1.285 248 A HN 0.266 nan 8.150 nan 0.000 0.403 249 G N -0.685 107.739 108.800 -0.627 0.000 2.364 249 G HA2 0.532 4.492 3.960 0.000 0.000 0.286 249 G HA3 0.532 4.492 3.960 0.000 0.000 0.286 249 G C 0.878 175.342 174.900 -0.726 0.000 1.241 249 G CA 0.843 45.470 45.100 -0.789 0.000 0.887 249 G HN 1.846 nan 8.290 nan 0.000 0.484 250 S N -0.417 115.006 115.700 -0.462 0.000 2.440 250 S HA -0.079 4.391 4.470 0.000 0.000 0.238 250 S C 1.954 176.579 174.600 0.040 0.000 1.010 250 S CA 2.205 60.367 58.200 -0.064 0.000 0.972 250 S CB -0.640 62.577 63.200 0.028 0.000 0.774 250 S HN 1.135 nan 8.310 nan 0.000 0.501 251 F N 1.415 121.461 119.950 0.161 0.000 2.797 251 F HA 0.508 5.035 4.527 0.000 0.000 0.302 251 F C 0.472 176.398 175.800 0.209 0.000 1.130 251 F CA -0.942 57.150 58.000 0.154 0.000 1.387 251 F CB -0.825 38.233 39.000 0.097 0.000 1.107 251 F HN -0.036 nan 8.300 nan 0.000 0.577 252 S N 0.144 115.810 115.700 -0.058 0.000 2.585 252 S HA 0.228 4.698 4.470 0.000 0.000 0.277 252 S C 1.092 175.839 174.600 0.246 0.000 1.241 252 S CA -0.457 57.813 58.200 0.117 0.000 1.041 252 S CB 1.754 64.957 63.200 0.005 0.000 0.987 252 S HN 0.224 nan 8.310 nan 0.000 0.512 253 S N 1.161 116.966 115.700 0.175 0.000 2.383 253 S HA 0.094 4.564 4.470 0.000 0.000 0.227 253 S C 0.528 175.232 174.600 0.174 0.000 1.026 253 S CA 0.919 59.196 58.200 0.129 0.000 0.981 253 S CB -0.251 62.989 63.200 0.066 0.000 0.818 253 S HN 0.479 nan 8.310 nan 0.000 0.472 254 L N 0.220 121.537 121.223 0.156 0.000 2.303 254 L HA 0.453 4.793 4.340 0.000 0.000 0.256 254 L C 0.128 176.889 176.870 -0.181 0.000 1.034 254 L CA -0.970 53.934 54.840 0.107 0.000 0.832 254 L CB 1.669 43.706 42.059 -0.037 0.000 1.403 254 L HN 0.022 nan 8.230 nan 0.000 0.419 255 S N -0.541 114.876 115.700 -0.473 0.000 2.579 255 S HA 0.738 5.208 4.470 0.000 0.000 0.275 255 S C -0.061 173.933 174.600 -1.010 0.000 1.345 255 S CA 0.087 57.417 58.200 -1.450 0.000 1.031 255 S CB 1.287 63.785 63.200 -1.169 0.000 0.892 255 S HN 0.925 nan 8.310 nan 0.000 0.529 256 G N 0.522 108.636 108.800 -1.142 0.000 2.550 256 G HA2 0.447 4.407 3.960 0.000 0.000 0.293 256 G HA3 0.447 4.407 3.960 0.000 0.000 0.293 256 G C -1.672 172.963 174.900 -0.443 0.000 1.402 256 G CA -0.946 43.784 45.100 -0.616 0.000 0.784 256 G HN 0.782 nan 8.290 nan 0.000 0.482 257 H N 0.442 119.476 119.070 -0.060 0.000 2.646 257 H HA 0.171 4.727 4.556 0.000 0.000 0.325 257 H C 0.949 176.375 175.328 0.162 0.000 1.075 257 H CA 0.444 56.515 56.048 0.039 0.000 1.421 257 H CB 2.015 31.798 29.762 0.035 0.000 1.461 257 H HN 0.718 nan 8.280 nan 0.000 0.525 258 Q N 1.706 121.653 119.800 0.245 0.000 2.408 258 Q HA 0.267 4.607 4.340 0.000 0.000 0.205 258 Q C 0.622 176.534 176.000 -0.147 0.000 0.919 258 Q CA 0.734 56.648 55.803 0.185 0.000 0.932 258 Q CB 0.826 29.671 28.738 0.177 0.000 1.058 258 Q HN 0.519 nan 8.270 nan 0.000 0.517 259 A N 1.396 124.144 122.820 -0.120 0.000 2.538 259 A HA 0.142 4.462 4.320 0.000 0.000 0.276 259 A C -0.545 176.986 177.584 -0.087 0.000 0.908 259 A CA -0.682 51.133 52.037 -0.370 0.000 1.042 259 A CB -0.217 18.655 19.000 -0.213 0.000 1.218 259 A HN 0.449 nan 8.150 nan 0.000 0.517 260 N N 0.509 119.277 118.700 0.113 0.000 2.407 260 N HA 0.083 4.823 4.740 0.000 0.000 0.250 260 N C 0.878 176.408 175.510 0.033 0.000 1.236 260 N CA 0.304 53.386 53.050 0.054 0.000 0.879 260 N CB 1.308 39.837 38.487 0.069 0.000 1.088 260 N HN -0.054 nan 8.380 nan 0.000 0.450 261 V N 1.093 120.882 119.914 -0.209 0.000 2.488 261 V HA -0.067 4.054 4.120 0.000 0.000 0.246 261 V C -0.044 175.738 176.094 -0.521 0.000 1.046 261 V CA 1.298 63.282 62.300 -0.526 0.000 1.053 261 V CB -0.770 30.418 31.823 -1.058 0.000 0.679 261 V HN 0.608 nan 8.190 nan 0.000 0.458 262 Y N -0.659 119.594 120.300 -0.079 0.000 2.562 262 Y HA 0.379 4.929 4.550 0.000 0.000 0.343 262 Y C 0.395 176.284 175.900 -0.020 0.000 1.025 262 Y CA -1.682 56.394 58.100 -0.040 0.000 1.082 262 Y CB 0.573 39.005 38.460 -0.047 0.000 1.264 262 Y HN -0.043 nan 8.280 nan 0.000 0.478 263 N N 1.463 120.266 118.700 0.172 0.000 2.492 263 N HA -0.087 4.653 4.740 0.000 0.000 0.260 263 N C -1.131 174.417 175.510 0.063 0.000 1.215 263 N CA 0.034 53.133 53.050 0.081 0.000 0.923 263 N CB 0.671 39.184 38.487 0.042 0.000 1.092 263 N HN 0.712 nan 8.380 nan 0.000 0.448 264 D N 1.946 122.370 120.400 0.040 0.000 2.441 264 D HA 0.053 4.693 4.640 0.000 0.000 0.221 264 D C 1.299 177.600 176.300 0.003 0.000 1.156 264 D CA -0.316 53.696 54.000 0.021 0.000 0.896 264 D CB 0.661 41.479 40.800 0.031 0.000 1.028 264 D HN 0.641 nan 8.370 nan 0.000 0.509 265 T N -0.331 114.219 114.554 -0.007 0.000 2.929 265 T HA -0.181 4.169 4.350 0.000 0.000 0.271 265 T C 1.709 176.398 174.700 -0.018 0.000 1.085 265 T CA 1.282 63.372 62.100 -0.016 0.000 1.125 265 T CB -0.129 68.725 68.868 -0.023 0.000 0.874 265 T HN 0.253 nan 8.240 nan 0.000 0.494 266 S N 0.762 116.453 115.700 -0.015 0.000 2.527 266 S HA 0.117 4.587 4.470 0.000 0.000 0.222 266 S C 0.935 175.523 174.600 -0.020 0.000 0.985 266 S CA 0.163 58.353 58.200 -0.016 0.000 0.921 266 S CB -0.319 62.873 63.200 -0.012 0.000 0.772 266 S HN 0.518 nan 8.310 nan 0.000 0.529 267 N N 0.883 119.573 118.700 -0.017 0.000 2.725 267 N HA 0.253 4.994 4.740 0.000 0.000 0.225 267 N C -2.408 173.087 175.510 -0.025 0.000 1.465 267 N CA -1.409 51.624 53.050 -0.029 0.000 0.830 267 N CB 1.041 39.509 38.487 -0.032 0.000 1.460 267 N HN 0.003 nan 8.380 nan 0.000 0.538 268 P HA -0.159 nan 4.420 nan 0.000 0.217 268 P C 1.440 178.711 177.300 -0.048 0.000 1.148 268 P CA 0.820 63.900 63.100 -0.032 0.000 0.828 268 P CB 0.540 32.217 31.700 -0.038 0.000 0.783 269 L N 0.285 121.472 121.223 -0.061 0.000 2.265 269 L HA -0.109 4.231 4.340 0.000 0.000 0.215 269 L C 2.674 179.484 176.870 -0.101 0.000 1.117 269 L CA 1.789 56.581 54.840 -0.079 0.000 0.782 269 L CB -0.961 41.049 42.059 -0.081 0.000 0.914 269 L HN 0.145 nan 8.230 nan 0.000 0.441 270 S N -1.955 113.687 115.700 -0.098 0.000 2.527 270 S HA -0.041 4.429 4.470 0.000 0.000 0.222 270 S C 1.131 175.726 174.600 -0.008 0.000 0.985 270 S CA 0.425 58.535 58.200 -0.149 0.000 0.921 270 S CB -0.412 62.683 63.200 -0.176 0.000 0.772 270 S HN 0.437 nan 8.310 nan 0.000 0.529 271 T N -0.200 114.378 114.554 0.040 0.000 3.390 271 T HA 0.461 4.811 4.350 0.000 0.000 0.351 271 T C -1.919 172.775 174.700 -0.011 0.000 1.759 271 T CA -1.582 60.573 62.100 0.091 0.000 1.561 271 T CB 1.248 70.179 68.868 0.105 0.000 1.011 271 T HN 0.040 nan 8.240 nan 0.000 0.689 272 P HA 0.050 nan 4.420 nan 0.000 0.222 272 P C -0.264 176.661 177.300 -0.625 0.000 1.147 272 P CA 0.618 63.553 63.100 -0.276 0.000 0.790 272 P CB 0.020 31.631 31.700 -0.149 0.000 0.780 273 F N -0.163 119.722 119.950 -0.108 0.000 2.650 273 F HA 0.428 4.956 4.527 0.000 0.000 0.320 273 F C 0.150 175.758 175.800 -0.320 0.000 1.091 273 F CA -0.915 56.879 58.000 -0.344 0.000 0.962 273 F CB 1.392 39.915 39.000 -0.795 0.000 1.363 273 F HN -0.180 nan 8.300 nan 0.000 0.482 274 N N -2.644 115.969 118.700 -0.145 0.000 2.367 274 N HA 0.316 5.056 4.740 0.000 0.000 0.278 274 N C -0.679 174.823 175.510 -0.013 0.000 1.117 274 N CA -0.693 52.350 53.050 -0.013 0.000 0.867 274 N CB 1.670 40.181 38.487 0.039 0.000 1.649 274 N HN 0.378 nan 8.380 nan 0.000 0.479 275 T N -0.026 114.587 114.554 0.098 0.000 2.788 275 T HA -0.211 4.139 4.350 0.000 0.000 0.268 275 T C 1.458 176.205 174.700 0.078 0.000 1.044 275 T CA 1.759 63.926 62.100 0.112 0.000 1.139 275 T CB -0.288 68.627 68.868 0.078 0.000 0.867 275 T HN 0.656 nan 8.240 nan 0.000 0.454 276 Q N 1.127 120.941 119.800 0.022 0.000 2.096 276 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 276 Q C 2.291 178.360 176.000 0.115 0.000 0.982 276 Q CA 2.031 57.907 55.803 0.121 0.000 0.850 276 Q CB -0.952 27.889 28.738 0.171 0.000 0.901 276 Q HN 0.416 nan 8.270 nan 0.000 0.422 277 T N 0.173 114.774 114.554 0.078 0.000 2.720 277 T HA -0.152 4.198 4.350 0.000 0.000 0.268 277 T C 1.652 176.380 174.700 0.047 0.000 1.037 277 T CA 1.397 63.527 62.100 0.051 0.000 1.144 277 T CB -0.572 68.309 68.868 0.021 0.000 0.864 277 T HN 0.495 nan 8.240 nan 0.000 0.444 278 A N 1.045 123.908 122.820 0.072 0.000 1.898 278 A HA 0.058 4.378 4.320 0.000 0.000 0.216 278 A C 2.279 179.989 177.584 0.209 0.000 1.181 278 A CA 1.077 53.184 52.037 0.117 0.000 0.620 278 A CB -0.764 18.339 19.000 0.173 0.000 0.819 278 A HN 0.477 nan 8.150 nan 0.000 0.442 279 L N -0.410 120.919 121.223 0.176 0.000 2.131 279 L HA -0.181 4.159 4.340 0.000 0.000 0.210 279 L C 1.944 178.873 176.870 0.099 0.000 1.092 279 L CA 1.221 56.151 54.840 0.150 0.000 0.759 279 L CB -0.629 41.489 42.059 0.099 0.000 0.903 279 L HN 0.328 nan 8.230 nan 0.000 0.435 280 D N 0.224 120.667 120.400 0.072 0.000 2.117 280 D HA -0.156 4.484 4.640 0.000 0.000 0.197 280 D C 2.385 178.681 176.300 -0.007 0.000 0.987 280 D CA 1.179 55.198 54.000 0.032 0.000 0.829 280 D CB -0.174 40.645 40.800 0.031 0.000 0.961 280 D HN 0.264 nan 8.370 nan 0.000 0.460 281 L N -0.358 120.841 121.223 -0.040 0.000 2.017 281 L HA -0.202 4.138 4.340 0.000 0.000 0.208 281 L C 2.496 179.247 176.870 -0.198 0.000 1.073 281 L CA 1.075 55.830 54.840 -0.141 0.000 0.745 281 L CB -0.511 41.415 42.059 -0.222 0.000 0.894 281 L HN 0.043 nan 8.230 nan 0.000 0.432 282 Y N 0.103 120.318 120.300 -0.142 0.000 2.145 282 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 282 Y C 2.833 178.612 175.900 -0.201 0.000 1.145 282 Y CA 1.429 59.387 58.100 -0.237 0.000 1.148 282 Y CB -0.300 37.967 38.460 -0.322 0.000 0.981 282 Y HN 0.004 nan 8.280 nan 0.000 0.507 283 R N -0.476 120.038 120.500 0.024 0.000 2.075 283 R HA -0.094 4.246 4.340 0.000 0.000 0.232 283 R C 2.472 178.756 176.300 -0.027 0.000 1.126 283 R CA 1.071 57.162 56.100 -0.016 0.000 0.963 283 R CB -0.613 29.680 30.300 -0.012 0.000 0.858 283 R HN 0.294 nan 8.270 nan 0.000 0.435 284 A N 0.710 123.512 122.820 -0.031 0.000 2.019 284 A HA -0.054 4.266 4.320 0.000 0.000 0.219 284 A C 2.155 179.712 177.584 -0.045 0.000 1.164 284 A CA 1.539 53.555 52.037 -0.035 0.000 0.644 284 A CB -0.694 18.284 19.000 -0.036 0.000 0.805 284 A HN 0.459 nan 8.150 nan 0.000 0.449 285 G N -2.037 106.723 108.800 -0.067 0.000 2.920 285 G HA2 0.352 4.312 3.960 0.000 0.000 0.208 285 G HA3 0.352 4.312 3.960 0.000 0.000 0.208 285 G C 1.101 175.975 174.900 -0.043 0.000 1.159 285 G CA 0.547 45.604 45.100 -0.071 0.000 0.784 285 G HN 1.621 nan 8.290 nan 0.000 0.535 286 G N -1.438 107.342 108.800 -0.034 0.000 2.176 286 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 286 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 286 G C 0.189 175.084 174.900 -0.008 0.000 0.986 286 G CA 0.007 45.099 45.100 -0.013 0.000 0.643 286 G HN 0.652 nan 8.290 nan 0.000 0.522 287 V N 3.408 123.293 119.914 -0.048 0.000 2.488 287 V HA 0.432 4.552 4.120 0.000 0.000 0.277 287 V C -1.151 174.908 176.094 -0.058 0.000 1.046 287 V CA -1.211 61.041 62.300 -0.079 0.000 0.986 287 V CB 1.240 32.868 31.823 -0.325 0.000 0.989 287 V HN 0.252 nan 8.190 nan 0.000 0.475 288 P HA 0.174 nan 4.420 nan 0.000 0.275 288 P C 0.561 177.843 177.300 -0.031 0.000 1.227 288 P CA -0.194 62.900 63.100 -0.009 0.000 0.781 288 P CB 1.263 32.975 31.700 0.020 0.000 0.906 289 A N 4.162 126.960 122.820 -0.037 0.000 1.917 289 A HA -0.259 4.061 4.320 0.000 0.000 0.219 289 A C 1.633 179.199 177.584 -0.030 0.000 1.182 289 A CA 2.283 54.290 52.037 -0.050 0.000 0.633 289 A CB -1.575 17.395 19.000 -0.050 0.000 0.819 289 A HN 0.720 nan 8.150 nan 0.000 0.448 290 N N -0.651 118.043 118.700 -0.011 0.000 2.571 290 N HA -0.054 4.686 4.740 0.000 0.000 0.189 290 N C 0.776 176.302 175.510 0.027 0.000 1.154 290 N CA 1.111 54.160 53.050 -0.002 0.000 0.907 290 N CB -0.242 38.232 38.487 -0.022 0.000 0.977 290 N HN 0.562 nan 8.380 nan 0.000 0.449 291 K N -0.171 120.267 120.400 0.064 0.000 2.374 291 K HA 0.306 4.626 4.320 0.000 0.000 0.202 291 K C -0.228 176.492 176.600 0.201 0.000 1.040 291 K CA -0.081 56.313 56.287 0.178 0.000 1.085 291 K CB 0.792 33.452 32.500 0.268 0.000 0.873 291 K HN 0.227 nan 8.250 nan 0.000 0.539 292 I N 2.293 122.886 120.570 0.039 0.000 2.307 292 I HA 0.146 4.316 4.170 0.000 0.000 0.289 292 I C -0.315 175.794 176.117 -0.014 0.000 1.021 292 I CA -0.875 60.408 61.300 -0.027 0.000 1.224 292 I CB 1.463 39.348 38.000 -0.192 0.000 1.376 292 I HN -0.286 nan 8.210 nan 0.000 0.470 293 V N 7.105 127.037 119.914 0.031 0.000 2.461 293 V HA 0.141 4.261 4.120 0.000 0.000 0.275 293 V C 0.107 176.176 176.094 -0.043 0.000 1.047 293 V CA -0.595 61.689 62.300 -0.027 0.000 0.955 293 V CB 1.576 33.384 31.823 -0.026 0.000 0.988 293 V HN 0.439 nan 8.190 nan 0.000 0.471 294 L N 5.918 127.089 121.223 -0.086 0.000 2.325 294 L HA 0.592 4.932 4.340 0.000 0.000 0.284 294 L C 0.835 177.619 176.870 -0.144 0.000 1.089 294 L CA 0.478 55.266 54.840 -0.086 0.000 0.836 294 L CB 0.299 42.328 42.059 -0.049 0.000 1.184 294 L HN 0.711 nan 8.230 nan 0.000 0.444 295 G N 5.898 114.652 108.800 -0.077 0.000 2.442 295 G HA2 0.469 4.430 3.960 0.000 0.000 0.249 295 G HA3 0.469 4.430 3.960 0.000 0.000 0.249 295 G C -0.539 174.394 174.900 0.055 0.000 1.263 295 G CA -0.516 44.594 45.100 0.016 0.000 0.846 295 G HN 0.632 nan 8.290 nan 0.000 0.555 296 M N 3.086 122.752 119.600 0.110 0.000 2.501 296 M HA 0.341 4.821 4.480 0.000 0.000 0.293 296 M C -2.562 173.901 176.300 0.271 0.000 1.192 296 M CA -1.852 53.527 55.300 0.131 0.000 0.886 296 M CB 3.593 36.137 32.600 -0.093 0.000 1.710 296 M HN 0.290 nan 8.290 nan 0.000 0.457 297 P HA 0.269 nan 4.420 nan 0.000 0.285 297 P C -0.839 176.437 177.300 -0.040 0.000 1.259 297 P CA -0.289 62.673 63.100 -0.229 0.000 0.794 297 P CB 0.927 32.138 31.700 -0.816 0.000 0.940 298 L N 4.036 125.348 121.223 0.148 0.000 3.073 298 L HA 0.298 4.638 4.340 0.000 0.000 0.242 298 L C -0.313 176.769 176.870 0.353 0.000 1.317 298 L CA -0.387 54.572 54.840 0.199 0.000 1.081 298 L CB -0.687 41.488 42.059 0.194 0.000 1.456 298 L HN 0.496 nan 8.230 nan 0.000 0.525 299 Y N -3.166 117.278 120.300 0.241 0.000 2.713 299 Y HA 0.797 5.347 4.550 0.000 0.000 0.335 299 Y C -0.367 175.710 175.900 0.294 0.000 1.222 299 Y CA -1.368 56.890 58.100 0.264 0.000 1.061 299 Y CB 0.805 39.404 38.460 0.232 0.000 1.314 299 Y HN -0.114 nan 8.280 nan 0.000 0.453 300 G N 1.180 110.253 108.800 0.455 0.000 2.481 300 G HA2 0.661 4.621 3.960 0.000 0.000 0.315 300 G HA3 0.661 4.621 3.960 0.000 0.000 0.315 300 G C -1.531 173.636 174.900 0.444 0.000 1.231 300 G CA -1.451 43.903 45.100 0.423 0.000 0.968 300 G HN 0.567 nan 8.290 nan 0.000 0.482 301 R N 0.902 121.584 120.500 0.302 0.000 2.295 301 R HA 0.446 4.786 4.340 0.000 0.000 0.324 301 R C -0.048 176.196 176.300 -0.093 0.000 0.968 301 R CA -0.382 55.781 56.100 0.105 0.000 0.837 301 R CB 1.687 32.019 30.300 0.054 0.000 1.133 301 R HN 0.685 nan 8.270 nan 0.000 0.450 302 S N 2.238 117.813 115.700 -0.209 0.000 2.651 302 S HA 0.708 5.178 4.470 0.000 0.000 0.291 302 S C -0.455 173.615 174.600 -0.883 0.000 1.141 302 S CA -0.627 57.325 58.200 -0.413 0.000 1.027 302 S CB 1.085 64.174 63.200 -0.185 0.000 1.043 302 S HN 0.377 nan 8.310 nan 0.000 0.530 303 F N 0.087 119.802 119.950 -0.392 0.000 2.557 303 F HA 0.690 5.217 4.527 0.000 0.000 0.316 303 F C 0.319 176.084 175.800 -0.058 0.000 1.141 303 F CA -0.772 57.063 58.000 -0.275 0.000 0.922 303 F CB 1.905 40.633 39.000 -0.453 0.000 1.194 303 F HN 0.933 nan 8.300 nan 0.000 0.443 304 A N 2.370 125.431 122.820 0.401 0.000 2.295 304 A HA 0.599 4.919 4.320 0.000 0.000 0.318 304 A C 0.201 178.025 177.584 0.400 0.000 1.134 304 A CA -0.729 51.619 52.037 0.519 0.000 0.827 304 A CB 0.318 19.629 19.000 0.519 0.000 1.136 304 A HN 0.885 nan 8.150 nan 0.000 0.493 305 N N -0.023 118.873 118.700 0.327 0.000 2.714 305 N HA -0.138 4.602 4.740 0.000 0.000 0.253 305 N C -0.318 175.337 175.510 0.242 0.000 1.024 305 N CA 1.519 54.709 53.050 0.234 0.000 0.726 305 N CB -1.177 37.416 38.487 0.176 0.000 0.908 305 N HN 0.801 nan 8.380 nan 0.000 0.542 306 T N -1.049 113.672 114.554 0.278 0.000 2.893 306 T HA 0.298 4.648 4.350 0.000 0.000 0.291 306 T C 0.554 175.394 174.700 0.234 0.000 1.028 306 T CA -0.629 61.606 62.100 0.225 0.000 0.995 306 T CB 1.301 70.287 68.868 0.198 0.000 1.051 306 T HN -0.041 nan 8.240 nan 0.000 0.470 307 D N 1.958 122.417 120.400 0.098 0.000 2.323 307 D HA 0.279 4.919 4.640 0.000 0.000 0.209 307 D C 1.038 177.200 176.300 -0.230 0.000 0.973 307 D CA 0.930 54.954 54.000 0.040 0.000 0.874 307 D CB 0.384 41.181 40.800 -0.005 0.000 0.930 307 D HN 0.836 nan 8.370 nan 0.000 0.521 308 G N -0.223 108.412 108.800 -0.275 0.000 2.327 308 G HA2 0.169 4.129 3.960 0.000 0.000 0.291 308 G HA3 0.169 4.129 3.960 0.000 0.000 0.291 308 G C -3.035 171.596 174.900 -0.449 0.000 1.290 308 G CA -1.033 43.767 45.100 -0.500 0.000 0.857 308 G HN -0.259 nan 8.290 nan 0.000 0.520 309 P HA 0.368 nan 4.420 nan 0.000 0.265 309 P C 0.851 177.890 177.300 -0.434 0.000 1.193 309 P CA 2.015 64.722 63.100 -0.655 0.000 0.765 309 P CB 0.883 32.094 31.700 -0.815 0.000 0.823 310 G N 1.025 109.567 108.800 -0.430 0.000 2.221 310 G HA2 -0.209 3.751 3.960 0.000 0.000 0.265 310 G HA3 -0.209 3.751 3.960 0.000 0.000 0.265 310 G C -0.015 174.769 174.900 -0.194 0.000 1.041 310 G CA -0.066 44.871 45.100 -0.272 0.000 0.807 310 G HN 0.476 nan 8.290 nan 0.000 0.502 311 K N -0.682 119.599 120.400 -0.199 0.000 2.395 311 K HA 0.585 4.905 4.320 0.000 0.000 0.245 311 K C -2.752 173.837 176.600 -0.018 0.000 1.017 311 K CA -2.223 54.002 56.287 -0.102 0.000 0.852 311 K CB 1.611 34.050 32.500 -0.102 0.000 1.311 311 K HN -0.071 nan 8.250 nan 0.000 0.452 312 P HA 0.091 nan 4.420 nan 0.000 0.269 312 P C -1.112 176.275 177.300 0.144 0.000 1.215 312 P CA 0.201 63.329 63.100 0.048 0.000 0.780 312 P CB 0.197 31.896 31.700 -0.002 0.000 0.898 313 Y N -0.340 119.973 120.300 0.020 0.000 2.689 313 Y HA 0.736 5.286 4.550 0.000 0.000 0.333 313 Y C -1.333 174.623 175.900 0.094 0.000 1.190 313 Y CA -1.491 56.658 58.100 0.082 0.000 1.063 313 Y CB 1.228 39.777 38.460 0.148 0.000 1.294 313 Y HN 0.178 nan 8.280 nan 0.000 0.466 314 N N 0.896 119.651 118.700 0.092 0.000 2.581 314 N HA 0.523 5.263 4.740 0.000 0.000 0.279 314 N C -0.573 175.034 175.510 0.163 0.000 1.124 314 N CA 0.623 53.660 53.050 -0.022 0.000 0.833 314 N CB 1.380 39.876 38.487 0.014 0.000 1.338 314 N HN 1.523 nan 8.380 nan 0.000 0.533 315 G N 0.590 109.496 108.800 0.177 0.000 2.758 315 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 315 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 315 G C 0.331 175.453 174.900 0.370 0.000 1.389 315 G CA -0.264 44.983 45.100 0.245 0.000 0.845 315 G HN 1.287 nan 8.290 nan 0.000 0.572 316 V N -0.825 119.233 119.914 0.241 0.000 3.427 316 V HA 0.670 4.790 4.120 0.000 0.000 0.305 316 V C 1.792 178.086 176.094 0.334 0.000 1.412 316 V CA 1.154 63.550 62.300 0.160 0.000 1.086 316 V CB -0.343 31.451 31.823 -0.049 0.000 0.964 316 V HN 2.983 nan 8.190 nan 0.000 0.439 317 G N 0.987 109.989 108.800 0.337 0.000 2.645 317 G HA2 -0.186 3.774 3.960 0.000 0.000 0.239 317 G HA3 -0.186 3.774 3.960 0.000 0.000 0.239 317 G C -0.237 174.791 174.900 0.214 0.000 1.331 317 G CA 0.343 45.644 45.100 0.334 0.000 0.890 317 G HN 0.569 nan 8.290 nan 0.000 0.572 318 Q N -0.092 119.834 119.800 0.210 0.000 2.315 318 Q HA 0.661 5.001 4.340 0.000 0.000 0.166 318 Q C 0.803 176.527 176.000 -0.460 0.000 1.056 318 Q CA 0.432 56.214 55.803 -0.035 0.000 1.061 318 Q CB 0.434 29.159 28.738 -0.020 0.000 1.981 318 Q HN 1.888 nan 8.270 nan 0.000 0.530 319 G N -1.393 106.799 108.800 -1.013 0.000 2.559 319 G HA2 0.306 4.266 3.960 0.000 0.000 0.291 319 G HA3 0.306 4.266 3.960 0.000 0.000 0.291 319 G C -0.050 174.073 174.900 -1.295 0.000 1.424 319 G CA -0.162 43.870 45.100 -1.780 0.000 0.786 319 G HN 0.348 nan 8.290 nan 0.000 0.485 320 S N -1.051 114.020 115.700 -1.049 0.000 2.355 320 S HA -0.043 4.427 4.470 0.000 0.000 0.222 320 S C 1.271 175.131 174.600 -1.233 0.000 1.031 320 S CA 1.984 59.612 58.200 -0.954 0.000 0.993 320 S CB -0.163 62.603 63.200 -0.724 0.000 0.859 320 S HN 0.612 nan 8.310 nan 0.000 0.453 321 W N 1.115 122.314 121.300 -0.168 0.000 2.782 321 W HA 0.328 4.988 4.660 0.000 0.000 0.268 321 W C 0.263 176.716 176.519 -0.110 0.000 1.043 321 W CA -0.552 56.740 57.345 -0.088 0.000 1.387 321 W CB 0.634 30.089 29.460 -0.008 0.000 0.904 321 W HN 0.175 nan 8.180 nan 0.000 0.625 322 E N 0.510 120.686 120.200 -0.039 0.000 2.366 322 E HA 0.303 4.653 4.350 0.000 0.000 0.278 322 E C -0.642 175.836 176.600 -0.203 0.000 0.923 322 E CA -0.987 55.367 56.400 -0.078 0.000 0.761 322 E CB 0.820 30.503 29.700 -0.028 0.000 1.231 322 E HN -0.279 nan 8.360 nan 0.000 0.443 323 N N 0.680 119.282 118.700 -0.163 0.000 2.454 323 N HA 0.198 4.938 4.740 0.000 0.000 0.254 323 N C 1.020 176.429 175.510 -0.168 0.000 1.228 323 N CA 1.664 54.607 53.050 -0.179 0.000 0.900 323 N CB 0.956 39.395 38.487 -0.079 0.000 1.089 323 N HN 0.964 nan 8.380 nan 0.000 0.449 324 G N -0.321 108.374 108.800 -0.176 0.000 2.205 324 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 324 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 324 G C -0.289 174.531 174.900 -0.133 0.000 0.980 324 G CA 0.315 45.348 45.100 -0.112 0.000 0.632 324 G HN 0.509 nan 8.290 nan 0.000 0.533 325 V N -0.018 119.725 119.914 -0.284 0.000 2.531 325 V HA 0.725 4.846 4.120 0.000 0.000 0.301 325 V C -0.648 175.268 176.094 -0.296 0.000 1.034 325 V CA -0.814 61.410 62.300 -0.128 0.000 0.865 325 V CB 1.316 33.087 31.823 -0.086 0.000 0.995 325 V HN 0.307 nan 8.190 nan 0.000 0.424 326 W N 1.769 123.149 121.300 0.133 0.000 2.656 326 W HA 0.544 5.204 4.660 0.000 0.000 0.327 326 W C -0.121 176.488 176.519 0.150 0.000 1.041 326 W CA -0.654 56.741 57.345 0.084 0.000 1.229 326 W CB 1.035 30.519 29.460 0.041 0.000 1.397 326 W HN 0.437 nan 8.180 nan 0.000 0.479 327 D N 1.497 122.094 120.400 0.328 0.000 2.472 327 D HA -0.141 4.499 4.640 0.000 0.000 0.237 327 D C 0.858 177.301 176.300 0.239 0.000 1.141 327 D CA 0.235 54.418 54.000 0.307 0.000 0.875 327 D CB 0.542 41.497 40.800 0.258 0.000 1.192 327 D HN 0.472 nan 8.370 nan 0.000 0.450 328 Y N 3.358 123.734 120.300 0.126 0.000 2.256 328 Y HA -0.244 4.307 4.550 0.000 0.000 0.288 328 Y C 1.969 177.858 175.900 -0.018 0.000 1.155 328 Y CA 1.794 59.901 58.100 0.012 0.000 1.203 328 Y CB 0.026 38.524 38.460 0.064 0.000 0.980 328 Y HN 0.428 nan 8.280 nan 0.000 0.530 329 K N -0.164 120.159 120.400 -0.128 0.000 2.360 329 K HA 0.005 4.325 4.320 0.000 0.000 0.201 329 K C 1.661 178.137 176.600 -0.208 0.000 1.046 329 K CA 1.227 57.373 56.287 -0.235 0.000 0.945 329 K CB -0.391 32.075 32.500 -0.057 0.000 0.750 329 K HN 0.279 nan 8.250 nan 0.000 0.464 330 A N 1.185 123.924 122.820 -0.134 0.000 2.308 330 A HA 0.294 4.614 4.320 0.000 0.000 0.217 330 A C 0.396 177.857 177.584 -0.205 0.000 1.216 330 A CA -0.373 51.601 52.037 -0.105 0.000 0.864 330 A CB 0.027 19.044 19.000 0.028 0.000 0.902 330 A HN 0.186 nan 8.150 nan 0.000 0.499 331 L N 1.153 122.170 121.223 -0.343 0.000 2.334 331 L HA 0.437 4.777 4.340 0.000 0.000 0.273 331 L C -2.364 174.311 176.870 -0.324 0.000 1.013 331 L CA -2.398 52.179 54.840 -0.438 0.000 0.816 331 L CB 2.055 43.597 42.059 -0.862 0.000 1.278 331 L HN 0.025 nan 8.230 nan 0.000 0.431 332 P HA 0.159 nan 4.420 nan 0.000 0.276 332 P C -1.339 175.878 177.300 -0.139 0.000 1.244 332 P CA -0.564 62.474 63.100 -0.103 0.000 0.801 332 P CB 0.897 32.629 31.700 0.053 0.000 1.006 333 Q N 0.276 119.980 119.800 -0.160 0.000 2.312 333 Q HA 0.470 4.810 4.340 0.000 0.000 0.236 333 Q C 0.301 176.236 176.000 -0.108 0.000 0.965 333 Q CA -0.709 54.990 55.803 -0.172 0.000 0.894 333 Q CB 0.524 29.107 28.738 -0.257 0.000 1.225 333 Q HN 0.536 nan 8.270 nan 0.000 0.478 334 A N 0.621 123.381 122.820 -0.100 0.000 2.531 334 A HA 0.360 4.680 4.320 0.000 0.000 0.236 334 A C 1.196 178.739 177.584 -0.068 0.000 1.062 334 A CA 0.819 52.813 52.037 -0.072 0.000 0.760 334 A CB -0.707 18.253 19.000 -0.067 0.000 0.995 334 A HN 0.992 nan 8.150 nan 0.000 0.501 335 G N 0.445 109.215 108.800 -0.050 0.000 2.241 335 G HA2 0.151 4.111 3.960 0.000 0.000 0.244 335 G HA3 0.151 4.111 3.960 0.000 0.000 0.244 335 G C 0.566 175.447 174.900 -0.032 0.000 0.998 335 G CA 0.581 45.655 45.100 -0.043 0.000 0.621 335 G HN 2.239 nan 8.290 nan 0.000 0.519 336 A N -0.139 122.667 122.820 -0.024 0.000 2.295 336 A HA 0.833 5.153 4.320 0.000 0.000 0.318 336 A C 0.211 177.802 177.584 0.011 0.000 1.134 336 A CA 0.702 52.745 52.037 0.010 0.000 0.827 336 A CB 1.094 20.116 19.000 0.037 0.000 1.136 336 A HN 0.696 nan 8.150 nan 0.000 0.493 337 T N 1.790 116.361 114.554 0.028 0.000 2.823 337 T HA 0.383 4.733 4.350 0.000 0.000 0.279 337 T C -0.332 174.246 174.700 -0.203 0.000 0.998 337 T CA -0.370 61.679 62.100 -0.085 0.000 0.994 337 T CB 1.068 69.872 68.868 -0.107 0.000 0.960 337 T HN 0.684 nan 8.240 nan 0.000 0.448 338 E N 2.076 122.120 120.200 -0.261 0.000 2.343 338 E HA 0.257 4.607 4.350 0.000 0.000 0.269 338 E C -0.420 175.789 176.600 -0.650 0.000 1.047 338 E CA -0.574 55.651 56.400 -0.291 0.000 0.874 338 E CB 0.655 30.283 29.700 -0.121 0.000 1.033 338 E HN 0.555 nan 8.360 nan 0.000 0.409 339 H N 0.400 119.220 119.070 -0.417 0.000 2.771 339 H HA 0.353 4.909 4.556 0.000 0.000 0.361 339 H C -1.053 174.059 175.328 -0.359 0.000 1.108 339 H CA -0.630 55.138 56.048 -0.467 0.000 1.201 339 H CB 1.685 30.919 29.762 -0.880 0.000 1.681 339 H HN 0.156 nan 8.280 nan 0.000 0.534 340 V N 4.469 124.340 119.914 -0.073 0.000 2.540 340 V HA 0.257 4.377 4.120 0.000 0.000 0.302 340 V C 0.087 176.194 176.094 0.021 0.000 1.035 340 V CA -0.678 61.603 62.300 -0.032 0.000 0.873 340 V CB 2.103 33.904 31.823 -0.037 0.000 0.992 340 V HN 0.519 nan 8.190 nan 0.000 0.428 341 L N 7.490 128.730 121.223 0.029 0.000 2.371 341 L HA 0.345 4.685 4.340 0.000 0.000 0.262 341 L C -1.244 175.621 176.870 -0.008 0.000 1.054 341 L CA -1.413 53.439 54.840 0.020 0.000 0.924 341 L CB 1.606 43.665 42.059 0.001 0.000 1.295 341 L HN 0.473 nan 8.230 nan 0.000 0.441 342 P HA -0.185 nan 4.420 nan 0.000 0.219 342 P C 0.662 177.977 177.300 0.026 0.000 1.146 342 P CA 1.100 64.207 63.100 0.010 0.000 0.808 342 P CB 0.504 32.213 31.700 0.014 0.000 0.779 343 D N 0.406 120.815 120.400 0.016 0.000 2.149 343 D HA -0.128 4.512 4.640 0.000 0.000 0.198 343 D C 1.790 178.144 176.300 0.090 0.000 0.990 343 D CA 1.159 55.169 54.000 0.017 0.000 0.839 343 D CB -0.324 40.469 40.800 -0.011 0.000 0.948 343 D HN 0.409 nan 8.370 nan 0.000 0.460 344 I N -3.796 116.810 120.570 0.060 0.000 4.025 344 I HA 0.248 4.418 4.170 0.000 0.000 0.336 344 I C -0.058 176.047 176.117 -0.021 0.000 1.390 344 I CA -0.199 61.151 61.300 0.084 0.000 1.099 344 I CB -0.028 37.957 38.000 -0.024 0.000 1.049 344 I HN -0.232 nan 8.210 nan 0.000 0.394 345 M N 1.552 121.137 119.600 -0.024 0.000 2.399 345 M HA -0.182 4.298 4.480 0.000 0.000 0.191 345 M C -0.174 176.065 176.300 -0.102 0.000 0.732 345 M CA 0.795 56.050 55.300 -0.075 0.000 0.512 345 M CB -1.626 30.884 32.600 -0.150 0.000 1.191 345 M HN 0.687 nan 8.290 nan 0.000 0.894 346 A N 0.436 123.192 122.820 -0.108 0.000 2.539 346 A HA 0.949 5.269 4.320 0.000 0.000 0.296 346 A C -0.054 177.502 177.584 -0.048 0.000 1.073 346 A CA 0.113 52.080 52.037 -0.116 0.000 0.700 346 A CB 1.819 20.638 19.000 -0.301 0.000 1.296 346 A HN 0.650 nan 8.150 nan 0.000 0.405 347 S N -0.156 115.535 115.700 -0.015 0.000 2.595 347 S HA 0.942 5.412 4.470 0.000 0.000 0.281 347 S C -0.898 173.717 174.600 0.026 0.000 1.117 347 S CA -0.552 57.624 58.200 -0.040 0.000 0.873 347 S CB 1.452 64.544 63.200 -0.181 0.000 1.108 347 S HN 1.935 nan 8.310 nan 0.000 0.477 348 Y N -1.626 118.593 120.300 -0.134 0.000 2.656 348 Y HA 0.797 5.347 4.550 0.000 0.000 0.334 348 Y C -0.873 175.067 175.900 0.067 0.000 1.179 348 Y CA -0.952 57.094 58.100 -0.090 0.000 1.050 348 Y CB 0.660 39.170 38.460 0.083 0.000 1.308 348 Y HN 0.945 nan 8.280 nan 0.000 0.456 349 S N 1.220 117.103 115.700 0.306 0.000 2.537 349 S HA 0.769 5.239 4.470 0.000 0.000 0.301 349 S C -1.741 173.144 174.600 0.475 0.000 1.092 349 S CA -0.576 57.810 58.200 0.309 0.000 1.048 349 S CB 2.036 65.461 63.200 0.375 0.000 1.053 349 S HN 0.931 nan 8.310 nan 0.000 0.501 350 Y N 0.979 121.444 120.300 0.275 0.000 2.470 350 Y HA 0.508 5.058 4.550 0.000 0.000 0.341 350 Y C -1.739 174.284 175.900 0.206 0.000 1.021 350 Y CA -0.959 57.307 58.100 0.276 0.000 1.025 350 Y CB 2.017 40.673 38.460 0.327 0.000 1.266 350 Y HN 0.847 nan 8.280 nan 0.000 0.448 351 D N 4.394 124.517 120.400 -0.461 0.000 2.461 351 D HA 0.407 5.047 4.640 0.000 0.000 0.240 351 D C 0.376 176.301 176.300 -0.624 0.000 1.094 351 D CA 0.214 54.020 54.000 -0.324 0.000 0.868 351 D CB 1.702 42.423 40.800 -0.132 0.000 1.062 351 D HN 0.792 nan 8.370 nan 0.000 0.530 352 A N 2.773 125.357 122.820 -0.393 0.000 2.019 352 A HA -0.157 4.163 4.320 0.000 0.000 0.219 352 A C 2.065 179.597 177.584 -0.088 0.000 1.164 352 A CA 2.109 54.037 52.037 -0.183 0.000 0.644 352 A CB -0.647 18.428 19.000 0.125 0.000 0.805 352 A HN 0.638 nan 8.150 nan 0.000 0.449 353 T N -0.524 113.984 114.554 -0.077 0.000 2.821 353 T HA -0.159 4.191 4.350 0.000 0.000 0.267 353 T C 1.178 175.854 174.700 -0.040 0.000 1.046 353 T CA 1.573 63.650 62.100 -0.038 0.000 1.139 353 T CB -0.462 68.386 68.868 -0.033 0.000 0.871 353 T HN 0.634 nan 8.240 nan 0.000 0.454 354 N N 0.256 118.915 118.700 -0.068 0.000 2.177 354 N HA 0.133 4.873 4.740 0.000 0.000 0.218 354 N C -0.099 175.421 175.510 0.016 0.000 1.182 354 N CA -0.361 52.672 53.050 -0.028 0.000 0.882 354 N CB -0.081 38.375 38.487 -0.051 0.000 1.052 354 N HN 0.488 nan 8.380 nan 0.000 0.519 355 K N -0.052 120.307 120.400 -0.069 0.000 3.096 355 K HA -0.210 4.110 4.320 0.000 0.000 0.266 355 K C -1.218 175.480 176.600 0.164 0.000 1.043 355 K CA 0.399 56.690 56.287 0.006 0.000 0.758 355 K CB -1.880 30.726 32.500 0.177 0.000 1.260 355 K HN 0.271 nan 8.250 nan 0.000 0.481 356 F N 1.301 121.159 119.950 -0.155 0.000 2.411 356 F HA 0.472 4.999 4.527 0.000 0.000 0.352 356 F C -0.097 175.761 175.800 0.096 0.000 1.123 356 F CA -1.217 56.788 58.000 0.009 0.000 1.044 356 F CB 0.882 39.856 39.000 -0.044 0.000 1.135 356 F HN 0.093 nan 8.300 nan 0.000 0.461 357 L N 7.438 128.627 121.223 -0.056 0.000 2.322 357 L HA 0.679 5.019 4.340 0.000 0.000 0.281 357 L C -1.399 175.430 176.870 -0.067 0.000 1.014 357 L CA -0.548 54.385 54.840 0.155 0.000 0.815 357 L CB 1.295 43.505 42.059 0.250 0.000 1.247 357 L HN 0.550 nan 8.230 nan 0.000 0.421 358 I N 3.651 124.295 120.570 0.123 0.000 2.466 358 I HA 0.248 4.418 4.170 0.000 0.000 0.289 358 I C -0.391 175.953 176.117 0.379 0.000 1.026 358 I CA -0.397 61.004 61.300 0.168 0.000 1.078 358 I CB 2.091 40.171 38.000 0.133 0.000 1.249 358 I HN 0.488 nan 8.210 nan 0.000 0.429 359 S N 7.010 122.912 115.700 0.336 0.000 2.410 359 S HA 0.640 5.110 4.470 0.000 0.000 0.304 359 S C -1.018 173.768 174.600 0.311 0.000 1.095 359 S CA -0.252 58.120 58.200 0.287 0.000 1.089 359 S CB -0.011 63.340 63.200 0.251 0.000 0.968 359 S HN 0.484 nan 8.310 nan 0.000 0.480 360 Y N 0.893 121.289 120.300 0.161 0.000 2.624 360 Y HA 0.614 5.164 4.550 0.000 0.000 0.334 360 Y C -1.310 174.636 175.900 0.076 0.000 1.155 360 Y CA -1.514 56.639 58.100 0.088 0.000 1.046 360 Y CB 0.338 38.892 38.460 0.157 0.000 1.316 360 Y HN 0.281 nan 8.280 nan 0.000 0.457 361 D N 2.420 122.845 120.400 0.042 0.000 2.256 361 D HA 0.213 4.853 4.640 0.000 0.000 0.250 361 D C -0.418 175.890 176.300 0.013 0.000 1.093 361 D CA -0.053 53.917 54.000 -0.050 0.000 0.882 361 D CB 1.063 41.834 40.800 -0.048 0.000 1.185 361 D HN 0.714 nan 8.370 nan 0.000 0.437 362 N N 1.203 119.905 118.700 0.003 0.000 2.530 362 N HA 0.376 5.116 4.740 0.000 0.000 0.283 362 N C -2.368 173.178 175.510 0.060 0.000 1.238 362 N CA -1.642 51.495 53.050 0.145 0.000 0.971 362 N CB -0.165 38.420 38.487 0.163 0.000 1.195 362 N HN -0.105 nan 8.380 nan 0.000 0.583 363 P HA -0.160 nan 4.420 nan 0.000 0.218 363 P C 1.319 178.649 177.300 0.049 0.000 1.148 363 P CA 1.563 64.708 63.100 0.075 0.000 0.822 363 P CB 0.207 31.969 31.700 0.103 0.000 0.784 364 Q N -0.221 119.604 119.800 0.041 0.000 2.124 364 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 364 Q C 1.817 177.827 176.000 0.016 0.000 0.977 364 Q CA 1.472 57.290 55.803 0.025 0.000 0.850 364 Q CB -0.419 28.327 28.738 0.014 0.000 0.901 364 Q HN 0.040 nan 8.270 nan 0.000 0.429 365 V N 0.841 120.757 119.914 0.003 0.000 2.453 365 V HA -0.207 3.913 4.120 0.000 0.000 0.247 365 V C 2.336 178.434 176.094 0.006 0.000 1.048 365 V CA 1.526 63.820 62.300 -0.011 0.000 1.049 365 V CB -0.842 30.959 31.823 -0.037 0.000 0.672 365 V HN 0.509 nan 8.190 nan 0.000 0.457 366 A N 0.366 123.200 122.820 0.023 0.000 1.908 366 A HA -0.241 4.079 4.320 0.000 0.000 0.218 366 A C 2.100 179.720 177.584 0.060 0.000 1.181 366 A CA 2.051 54.123 52.037 0.058 0.000 0.627 366 A CB -0.616 18.429 19.000 0.075 0.000 0.818 366 A HN 0.584 nan 8.150 nan 0.000 0.445 367 N N 0.088 118.817 118.700 0.048 0.000 2.142 367 N HA -0.076 4.664 4.740 0.000 0.000 0.186 367 N C 1.744 177.281 175.510 0.045 0.000 1.023 367 N CA 1.329 54.407 53.050 0.047 0.000 0.852 367 N CB -0.445 38.067 38.487 0.041 0.000 0.998 367 N HN 0.508 nan 8.380 nan 0.000 0.424 368 L N 1.315 122.560 121.223 0.037 0.000 2.012 368 L HA -0.165 4.175 4.340 0.000 0.000 0.210 368 L C 2.201 179.104 176.870 0.055 0.000 1.073 368 L CA 1.317 56.182 54.840 0.042 0.000 0.748 368 L CB -0.314 41.757 42.059 0.020 0.000 0.891 368 L HN 0.128 nan 8.230 nan 0.000 0.431 369 K N -0.585 119.833 120.400 0.031 0.000 2.211 369 K HA -0.084 4.236 4.320 0.000 0.000 0.203 369 K C 2.227 178.881 176.600 0.090 0.000 1.050 369 K CA 1.219 57.534 56.287 0.047 0.000 0.945 369 K CB -0.022 32.478 32.500 0.001 0.000 0.732 369 K HN 0.200 nan 8.250 nan 0.000 0.451 370 S N 0.333 116.066 115.700 0.056 0.000 2.387 370 S HA -0.076 4.394 4.470 0.000 0.000 0.226 370 S C 2.079 176.691 174.600 0.020 0.000 1.026 370 S CA 1.211 59.420 58.200 0.015 0.000 0.972 370 S CB -0.252 62.958 63.200 0.016 0.000 0.814 370 S HN 0.552 nan 8.310 nan 0.000 0.477 371 G N 0.115 108.953 108.800 0.063 0.000 2.422 371 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 371 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 371 G C 1.249 176.219 174.900 0.116 0.000 1.146 371 G CA 0.685 45.831 45.100 0.076 0.000 0.769 371 G HN 0.516 nan 8.290 nan 0.000 0.547 372 Y N 1.227 121.528 120.300 0.000 0.000 2.145 372 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 372 Y C 2.603 178.496 175.900 -0.011 0.000 1.145 372 Y CA 1.274 59.374 58.100 -0.001 0.000 1.148 372 Y CB -0.252 38.186 38.460 -0.036 0.000 0.981 372 Y HN 0.176 nan 8.280 nan 0.000 0.507 373 I N 0.182 120.764 120.570 0.020 0.000 2.163 373 I HA -0.387 3.783 4.170 0.000 0.000 0.243 373 I C 2.332 178.415 176.117 -0.058 0.000 1.085 373 I CA 1.905 63.155 61.300 -0.085 0.000 1.347 373 I CB -0.386 37.542 38.000 -0.120 0.000 1.044 373 I HN 0.203 nan 8.210 nan 0.000 0.408 374 K N -0.118 120.263 120.400 -0.032 0.000 2.097 374 K HA -0.151 4.169 4.320 0.000 0.000 0.205 374 K C 2.346 178.969 176.600 0.039 0.000 1.050 374 K CA 1.536 57.861 56.287 0.063 0.000 0.938 374 K CB -0.256 32.277 32.500 0.054 0.000 0.718 374 K HN 0.166 nan 8.250 nan 0.000 0.442 375 S N 0.895 116.590 115.700 -0.008 0.000 2.356 375 S HA -0.099 4.371 4.470 0.000 0.000 0.223 375 S C 1.645 176.200 174.600 -0.076 0.000 1.032 375 S CA 1.068 59.255 58.200 -0.021 0.000 1.005 375 S CB -0.014 63.189 63.200 0.005 0.000 0.867 375 S HN 0.102 nan 8.310 nan 0.000 0.449 376 L N 1.341 122.449 121.223 -0.192 0.000 2.599 376 L HA 0.348 4.688 4.340 0.000 0.000 0.230 376 L C 1.569 178.377 176.870 -0.104 0.000 1.141 376 L CA 0.873 55.591 54.840 -0.204 0.000 0.877 376 L CB -0.761 41.052 42.059 -0.410 0.000 1.009 376 L HN 0.496 nan 8.230 nan 0.000 0.447 377 G N -0.022 108.757 108.800 -0.034 0.000 2.246 377 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 377 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 377 G C 0.404 175.322 174.900 0.029 0.000 1.055 377 G CA 0.178 45.293 45.100 0.026 0.000 0.851 377 G HN 0.278 nan 8.290 nan 0.000 0.500 378 L N -0.936 120.305 121.223 0.030 0.000 2.474 378 L HA 0.432 4.772 4.340 0.000 0.000 0.259 378 L C 2.021 178.958 176.870 0.112 0.000 1.232 378 L CA 0.272 55.123 54.840 0.018 0.000 0.821 378 L CB 0.278 42.312 42.059 -0.041 0.000 1.108 378 L HN 0.192 nan 8.230 nan 0.000 0.495 379 G N -0.665 108.163 108.800 0.047 0.000 2.848 379 G HA2 0.399 4.359 3.960 0.000 0.000 0.208 379 G HA3 0.399 4.359 3.960 0.000 0.000 0.208 379 G C 0.568 175.507 174.900 0.065 0.000 1.152 379 G CA 0.661 45.780 45.100 0.032 0.000 0.789 379 G HN 1.014 nan 8.290 nan 0.000 0.531 380 G N -1.462 107.400 108.800 0.102 0.000 2.270 380 G HA2 0.521 4.481 3.960 0.000 0.000 0.268 380 G HA3 0.521 4.481 3.960 0.000 0.000 0.268 380 G C -1.026 173.793 174.900 -0.135 0.000 1.312 380 G CA -0.225 44.891 45.100 0.026 0.000 1.050 380 G HN 1.183 nan 8.290 nan 0.000 0.474 381 A N -0.484 122.198 122.820 -0.231 0.000 2.401 381 A HA 0.903 5.223 4.320 0.000 0.000 0.310 381 A C -0.280 176.967 177.584 -0.563 0.000 1.075 381 A CA -0.189 51.553 52.037 -0.492 0.000 0.746 381 A CB 1.919 20.493 19.000 -0.710 0.000 1.277 381 A HN 1.774 nan 8.150 nan 0.000 0.425 382 M N 2.305 121.544 119.600 -0.601 0.000 2.518 382 M HA 0.575 5.055 4.480 0.000 0.000 0.300 382 M C -2.282 173.850 176.300 -0.281 0.000 1.175 382 M CA -0.480 54.689 55.300 -0.218 0.000 0.890 382 M CB 1.661 34.321 32.600 0.100 0.000 1.710 382 M HN 0.791 nan 8.290 nan 0.000 0.453 383 W N 3.254 124.740 121.300 0.309 0.000 2.915 383 W HA 0.405 5.065 4.660 0.000 0.000 0.337 383 W C -1.344 175.411 176.519 0.394 0.000 1.102 383 W CA -0.668 56.861 57.345 0.308 0.000 1.224 383 W CB 1.664 31.222 29.460 0.163 0.000 1.416 383 W HN 0.694 nan 8.180 nan 0.000 0.503 384 W N 5.272 126.811 121.300 0.398 0.000 2.475 384 W HA 0.340 5.000 4.660 0.000 0.000 0.320 384 W C -1.274 175.385 176.519 0.233 0.000 1.022 384 W CA -0.512 56.964 57.345 0.218 0.000 1.240 384 W CB 1.484 30.908 29.460 -0.060 0.000 1.328 384 W HN 0.561 nan 8.180 nan 0.000 0.439 385 D N 0.916 121.131 120.400 -0.309 0.000 2.531 385 D HA 0.304 4.944 4.640 0.000 0.000 0.244 385 D C 0.976 177.085 176.300 -0.319 0.000 1.090 385 D CA -0.428 53.158 54.000 -0.690 0.000 0.989 385 D CB 1.603 41.499 40.800 -1.505 0.000 1.433 385 D HN 0.065 nan 8.370 nan 0.000 0.492 386 S N -0.120 115.423 115.700 -0.262 0.000 2.440 386 S HA -0.247 4.223 4.470 0.000 0.000 0.238 386 S C 1.737 176.074 174.600 -0.438 0.000 1.010 386 S CA 1.323 59.438 58.200 -0.142 0.000 0.972 386 S CB -1.001 62.304 63.200 0.175 0.000 0.774 386 S HN 0.588 nan 8.310 nan 0.000 0.501 387 S N 1.396 116.650 115.700 -0.744 0.000 2.522 387 S HA 0.060 4.530 4.470 0.000 0.000 0.227 387 S C 1.515 175.866 174.600 -0.415 0.000 0.986 387 S CA 0.490 58.063 58.200 -1.045 0.000 0.929 387 S CB -0.513 62.206 63.200 -0.801 0.000 0.769 387 S HN 0.765 nan 8.310 nan 0.000 0.529 388 S N -0.174 115.411 115.700 -0.192 0.000 2.602 388 S HA 0.288 4.758 4.470 0.000 0.000 0.240 388 S C -0.220 174.445 174.600 0.108 0.000 0.992 388 S CA -0.610 57.606 58.200 0.027 0.000 0.971 388 S CB -0.130 63.160 63.200 0.149 0.000 0.855 388 S HN 0.341 nan 8.310 nan 0.000 0.481 389 D N 2.362 122.789 120.400 0.046 0.000 2.329 389 D HA 0.338 4.978 4.640 0.000 0.000 0.246 389 D C -0.048 176.317 176.300 0.108 0.000 1.111 389 D CA -0.195 53.886 54.000 0.135 0.000 0.941 389 D CB 0.921 41.713 40.800 -0.013 0.000 1.169 389 D HN 0.176 nan 8.370 nan 0.000 0.441 390 K N -0.085 120.412 120.400 0.162 0.000 2.102 390 K HA 0.340 4.660 4.320 0.000 0.000 0.244 390 K C 0.224 176.849 176.600 0.042 0.000 1.021 390 K CA -0.507 55.797 56.287 0.029 0.000 0.913 390 K CB 0.751 33.237 32.500 -0.024 0.000 1.062 390 K HN 0.540 nan 8.250 nan 0.000 0.485 391 T N -1.884 112.681 114.554 0.019 0.000 2.936 391 T HA 0.614 4.964 4.350 0.000 0.000 0.282 391 T C 0.745 175.456 174.700 0.019 0.000 1.003 391 T CA -0.226 61.886 62.100 0.019 0.000 1.005 391 T CB 1.374 70.252 68.868 0.017 0.000 1.097 391 T HN 0.830 nan 8.240 nan 0.000 0.532 392 G N 1.024 109.834 108.800 0.015 0.000 2.569 392 G HA2 -0.278 3.682 3.960 0.000 0.000 0.259 392 G HA3 -0.278 3.682 3.960 0.000 0.000 0.259 392 G C 0.883 175.795 174.900 0.021 0.000 1.263 392 G CA 0.118 45.227 45.100 0.015 0.000 0.928 392 G HN 1.295 nan 8.290 nan 0.000 0.572 393 S N 0.556 116.269 115.700 0.023 0.000 2.547 393 S HA 0.045 4.515 4.470 0.000 0.000 0.235 393 S C 1.358 175.987 174.600 0.048 0.000 0.980 393 S CA 1.559 59.776 58.200 0.029 0.000 0.941 393 S CB -0.039 63.176 63.200 0.025 0.000 0.763 393 S HN 0.552 nan 8.310 nan 0.000 0.532 394 D N 1.523 121.958 120.400 0.058 0.000 2.349 394 D HA 0.078 4.718 4.640 0.000 0.000 0.215 394 D C 0.765 177.164 176.300 0.165 0.000 1.016 394 D CA 0.193 54.256 54.000 0.105 0.000 0.870 394 D CB -0.081 40.763 40.800 0.074 0.000 0.917 394 D HN 0.301 nan 8.370 nan 0.000 0.524 395 S N 0.495 116.252 115.700 0.095 0.000 2.537 395 S HA 0.047 4.517 4.470 0.000 0.000 0.286 395 S C 1.506 176.110 174.600 0.007 0.000 1.299 395 S CA -0.436 57.804 58.200 0.065 0.000 1.067 395 S CB 0.434 63.627 63.200 -0.013 0.000 0.864 395 S HN 0.110 nan 8.310 nan 0.000 0.494 396 L N 5.284 126.467 121.223 -0.067 0.000 2.109 396 L HA -0.054 4.286 4.340 0.000 0.000 0.207 396 L C 2.244 178.977 176.870 -0.228 0.000 1.086 396 L CA 0.965 55.721 54.840 -0.141 0.000 0.760 396 L CB -0.464 41.447 42.059 -0.247 0.000 0.910 396 L HN 0.736 nan 8.230 nan 0.000 0.437 397 I N -0.228 120.005 120.570 -0.563 0.000 2.127 397 I HA -0.296 3.875 4.170 0.000 0.000 0.241 397 I C 2.534 178.508 176.117 -0.239 0.000 1.075 397 I CA 1.694 62.482 61.300 -0.854 0.000 1.334 397 I CB -0.577 36.885 38.000 -0.896 0.000 1.040 397 I HN 0.258 nan 8.210 nan 0.000 0.405 398 T N 0.036 114.511 114.554 -0.132 0.000 2.720 398 T HA -0.177 4.173 4.350 0.000 0.000 0.268 398 T C 1.886 176.602 174.700 0.027 0.000 1.037 398 T CA 2.047 64.136 62.100 -0.019 0.000 1.144 398 T CB -0.413 68.448 68.868 -0.011 0.000 0.864 398 T HN 0.380 nan 8.240 nan 0.000 0.444 399 T N 1.818 116.387 114.554 0.026 0.000 2.684 399 T HA -0.095 4.255 4.350 0.000 0.000 0.267 399 T C 2.174 176.930 174.700 0.093 0.000 1.036 399 T CA 1.136 63.270 62.100 0.056 0.000 1.148 399 T CB -0.553 68.350 68.868 0.057 0.000 0.863 399 T HN 0.159 nan 8.240 nan 0.000 0.436 400 V N 1.002 121.009 119.914 0.155 0.000 2.270 400 V HA -0.131 3.989 4.120 0.000 0.000 0.245 400 V C 2.677 178.893 176.094 0.203 0.000 1.043 400 V CA 1.216 63.650 62.300 0.224 0.000 1.014 400 V CB -0.735 31.368 31.823 0.467 0.000 0.645 400 V HN 0.290 nan 8.190 nan 0.000 0.447 401 V N 0.949 121.016 119.914 0.255 0.000 2.282 401 V HA -0.295 3.825 4.120 0.000 0.000 0.249 401 V C 2.334 178.507 176.094 0.131 0.000 1.057 401 V CA 2.372 64.840 62.300 0.279 0.000 1.032 401 V CB -0.829 31.188 31.823 0.323 0.000 0.645 401 V HN 0.595 nan 8.190 nan 0.000 0.447 402 N N 0.177 118.925 118.700 0.081 0.000 2.270 402 N HA -0.054 4.686 4.740 0.000 0.000 0.181 402 N C 1.855 177.388 175.510 0.039 0.000 1.016 402 N CA 1.470 54.542 53.050 0.038 0.000 0.870 402 N CB -0.394 38.109 38.487 0.027 0.000 0.979 402 N HN 0.499 nan 8.380 nan 0.000 0.431 403 A N 0.974 123.825 122.820 0.051 0.000 1.972 403 A HA -0.013 4.307 4.320 0.000 0.000 0.219 403 A C 2.153 179.747 177.584 0.016 0.000 1.169 403 A CA 0.810 52.870 52.037 0.037 0.000 0.635 403 A CB -0.514 18.513 19.000 0.045 0.000 0.810 403 A HN 0.217 nan 8.150 nan 0.000 0.446 404 L N -1.881 119.345 121.223 0.005 0.000 2.554 404 L HA 0.203 4.543 4.340 0.000 0.000 0.226 404 L C 1.637 178.538 176.870 0.052 0.000 1.137 404 L CA 0.657 55.462 54.840 -0.057 0.000 0.863 404 L CB 0.059 41.992 42.059 -0.209 0.000 0.985 404 L HN 0.580 nan 8.230 nan 0.000 0.451 405 G N -1.195 107.635 108.800 0.050 0.000 2.273 405 G HA2 0.090 4.050 3.960 0.000 0.000 0.162 405 G HA3 0.090 4.050 3.960 0.000 0.000 0.162 405 G C 0.503 175.401 174.900 -0.004 0.000 1.006 405 G CA -0.358 44.771 45.100 0.048 0.000 0.704 405 G HN 0.693 nan 8.290 nan 0.000 0.487 406 G N -1.325 107.453 108.800 -0.036 0.000 2.712 406 G HA2 0.297 4.257 3.960 0.000 0.000 0.683 406 G HA3 0.297 4.257 3.960 0.000 0.000 0.683 406 G C 0.968 175.630 174.900 -0.396 0.000 1.320 406 G CA 0.876 45.891 45.100 -0.142 0.000 0.847 406 G HN 1.808 nan 8.290 nan 0.000 0.553 407 T N -2.072 112.134 114.554 -0.580 0.000 2.977 407 T HA 0.119 4.469 4.350 0.000 0.000 0.271 407 T C 2.498 176.776 174.700 -0.704 0.000 1.105 407 T CA 1.963 63.353 62.100 -1.183 0.000 1.116 407 T CB -0.326 68.126 68.868 -0.694 0.000 0.878 407 T HN 1.980 nan 8.240 nan 0.000 0.509 408 G N 1.549 110.152 108.800 -0.328 0.000 2.471 408 G HA2 -0.043 3.917 3.960 0.000 0.000 0.219 408 G HA3 -0.043 3.917 3.960 0.000 0.000 0.219 408 G C 1.483 176.344 174.900 -0.065 0.000 1.125 408 G CA 0.901 45.913 45.100 -0.147 0.000 0.775 408 G HN 0.785 nan 8.290 nan 0.000 0.548 409 V N -3.103 116.788 119.914 -0.039 0.000 3.596 409 V HA 0.433 4.553 4.120 0.000 0.000 0.289 409 V C 0.493 176.754 176.094 0.278 0.000 1.336 409 V CA -1.068 61.302 62.300 0.117 0.000 1.137 409 V CB -0.963 30.993 31.823 0.223 0.000 0.966 409 V HN -0.040 nan 8.190 nan 0.000 0.428 410 F N 2.268 122.280 119.950 0.103 0.000 2.450 410 F HA 0.362 4.889 4.527 0.000 0.000 0.339 410 F C 1.019 176.844 175.800 0.041 0.000 1.146 410 F CA -1.435 56.623 58.000 0.097 0.000 1.267 410 F CB 0.376 39.425 39.000 0.080 0.000 1.178 410 F HN 0.300 nan 8.300 nan 0.000 0.585 411 E N 2.153 122.485 120.200 0.219 0.000 2.414 411 E HA -0.024 4.326 4.350 0.000 0.000 0.263 411 E C -0.935 175.737 176.600 0.121 0.000 1.000 411 E CA -0.381 56.082 56.400 0.105 0.000 0.914 411 E CB 0.496 30.230 29.700 0.056 0.000 0.948 411 E HN 0.370 nan 8.360 nan 0.000 0.444 412 Q N 2.432 122.283 119.800 0.085 0.000 2.348 412 Q HA 0.318 4.658 4.340 0.000 0.000 0.265 412 Q C -1.258 174.772 176.000 0.050 0.000 0.998 412 Q CA -0.393 55.451 55.803 0.070 0.000 0.831 412 Q CB 1.884 30.655 28.738 0.055 0.000 1.251 412 Q HN 0.402 nan 8.270 nan 0.000 0.456 413 S N 2.514 118.239 115.700 0.041 0.000 2.706 413 S HA 0.153 4.623 4.470 0.000 0.000 0.270 413 S C -0.991 173.621 174.600 0.020 0.000 1.163 413 S CA -0.527 57.698 58.200 0.041 0.000 1.042 413 S CB 1.031 64.277 63.200 0.078 0.000 1.079 413 S HN 0.606 nan 8.310 nan 0.000 0.474 414 Q N 3.264 123.071 119.800 0.012 0.000 2.337 414 Q HA 0.195 4.535 4.340 0.000 0.000 0.270 414 Q C 0.603 176.606 176.000 0.005 0.000 1.002 414 Q CA -0.121 55.682 55.803 0.001 0.000 0.888 414 Q CB 0.476 29.209 28.738 -0.007 0.000 1.222 414 Q HN 0.785 nan 8.270 nan 0.000 0.400 415 N N 1.650 120.354 118.700 0.007 0.000 2.327 415 N HA 0.093 4.833 4.740 0.000 0.000 0.257 415 N C -1.010 174.532 175.510 0.054 0.000 1.281 415 N CA -0.486 52.589 53.050 0.042 0.000 0.942 415 N CB 0.536 39.043 38.487 0.033 0.000 1.199 415 N HN 0.491 nan 8.380 nan 0.000 0.532 416 E N -0.901 119.386 120.200 0.146 0.000 2.151 416 E HA 0.338 4.688 4.350 0.000 0.000 0.275 416 E C -0.479 176.263 176.600 0.236 0.000 0.936 416 E CA -0.348 56.139 56.400 0.146 0.000 0.777 416 E CB 0.678 30.527 29.700 0.248 0.000 1.108 416 E HN 0.656 nan 8.360 nan 0.000 0.401 417 L N 2.603 123.909 121.223 0.138 0.000 2.731 417 L HA 0.326 4.666 4.340 0.000 0.000 0.240 417 L C -0.206 176.869 176.870 0.342 0.000 1.120 417 L CA -0.044 54.953 54.840 0.263 0.000 0.913 417 L CB 0.431 42.537 42.059 0.078 0.000 1.213 417 L HN 0.407 nan 8.230 nan 0.000 0.515 418 D N 0.128 120.535 120.400 0.012 0.000 2.329 418 D HA 0.270 4.910 4.640 0.000 0.000 0.232 418 D C -0.981 175.096 176.300 -0.372 0.000 1.088 418 D CA -0.082 53.891 54.000 -0.046 0.000 0.835 418 D CB 1.326 42.092 40.800 -0.057 0.000 1.078 418 D HN -0.040 nan 8.370 nan 0.000 0.495 419 Y N 2.160 122.532 120.300 0.119 0.000 2.658 419 Y HA 0.190 4.740 4.550 0.000 0.000 0.362 419 Y C -1.423 174.515 175.900 0.063 0.000 1.017 419 Y CA -1.679 56.491 58.100 0.116 0.000 1.134 419 Y CB 1.411 39.898 38.460 0.045 0.000 1.144 419 Y HN 0.269 nan 8.280 nan 0.000 0.655 420 P HA -0.163 nan 4.420 nan 0.000 0.221 420 P C 0.778 178.115 177.300 0.062 0.000 1.145 420 P CA 1.465 64.598 63.100 0.055 0.000 0.795 420 P CB 0.389 32.097 31.700 0.013 0.000 0.775 421 V N -3.763 116.217 119.914 0.110 0.000 3.085 421 V HA 0.313 4.433 4.120 0.000 0.000 0.345 421 V C 0.757 176.883 176.094 0.053 0.000 1.397 421 V CA -0.628 61.721 62.300 0.082 0.000 1.165 421 V CB -0.634 31.255 31.823 0.109 0.000 1.153 421 V HN 0.002 nan 8.190 nan 0.000 0.495 422 S N 1.597 117.330 115.700 0.055 0.000 2.549 422 S HA 0.134 4.604 4.470 0.000 0.000 0.283 422 S C 1.359 175.880 174.600 -0.131 0.000 1.320 422 S CA 0.443 58.629 58.200 -0.023 0.000 1.058 422 S CB 1.283 64.485 63.200 0.003 0.000 0.882 422 S HN 0.819 nan 8.310 nan 0.000 0.498 423 Q N 3.105 122.727 119.800 -0.296 0.000 2.369 423 Q HA -0.033 4.307 4.340 0.000 0.000 0.206 423 Q C -0.682 175.036 176.000 -0.471 0.000 0.963 423 Q CA 0.999 56.559 55.803 -0.405 0.000 0.894 423 Q CB -0.290 28.118 28.738 -0.551 0.000 0.965 423 Q HN 0.749 nan 8.270 nan 0.000 0.475 424 Y N 2.413 122.633 120.300 -0.135 0.000 2.452 424 Y HA 0.124 4.674 4.550 0.000 0.000 0.348 424 Y C 0.612 176.407 175.900 -0.174 0.000 0.985 424 Y CA -1.030 56.962 58.100 -0.179 0.000 1.214 424 Y CB 0.837 39.140 38.460 -0.262 0.000 1.136 424 Y HN 0.044 nan 8.280 nan 0.000 0.523 425 D N 1.741 122.131 120.400 -0.017 0.000 2.123 425 D HA -0.217 4.423 4.640 0.000 0.000 0.196 425 D C 1.575 177.830 176.300 -0.076 0.000 0.992 425 D CA 1.756 55.729 54.000 -0.045 0.000 0.833 425 D CB -0.033 40.748 40.800 -0.032 0.000 0.954 425 D HN 0.647 nan 8.370 nan 0.000 0.455 426 N N 1.421 120.048 118.700 -0.121 0.000 2.142 426 N HA -0.151 4.589 4.740 0.000 0.000 0.186 426 N C 2.112 177.491 175.510 -0.219 0.000 1.023 426 N CA 0.614 53.561 53.050 -0.172 0.000 0.852 426 N CB -1.048 37.286 38.487 -0.254 0.000 0.998 426 N HN 0.271 nan 8.380 nan 0.000 0.424 427 L N 0.169 121.218 121.223 -0.289 0.000 2.056 427 L HA 0.042 4.382 4.340 0.000 0.000 0.207 427 L C 2.849 179.538 176.870 -0.302 0.000 1.078 427 L CA 0.923 55.485 54.840 -0.464 0.000 0.749 427 L CB -0.179 41.553 42.059 -0.544 0.000 0.901 427 L HN 0.120 nan 8.230 nan 0.000 0.433 428 R N 0.082 120.499 120.500 -0.139 0.000 2.152 428 R HA -0.154 4.186 4.340 0.000 0.000 0.232 428 R C 0.868 177.151 176.300 -0.028 0.000 1.117 428 R CA 1.787 57.861 56.100 -0.043 0.000 0.981 428 R CB -0.202 30.083 30.300 -0.025 0.000 0.870 428 R HN 0.494 nan 8.270 nan 0.000 0.451 429 N N -0.797 117.872 118.700 -0.052 0.000 2.327 429 N HA 0.131 4.871 4.740 0.000 0.000 0.231 429 N C 0.076 175.582 175.510 -0.007 0.000 1.130 429 N CA 0.430 53.466 53.050 -0.023 0.000 0.845 429 N CB 1.251 39.722 38.487 -0.027 0.000 1.073 429 N HN 0.367 nan 8.380 nan 0.000 0.496 430 G N 1.151 109.952 108.800 0.001 0.000 2.155 430 G HA2 -0.367 3.593 3.960 0.000 0.000 0.257 430 G HA3 -0.367 3.593 3.960 0.000 0.000 0.257 430 G C 0.443 175.418 174.900 0.127 0.000 0.983 430 G CA 0.307 45.475 45.100 0.114 0.000 0.676 430 G HN 0.387 nan 8.290 nan 0.000 0.528 431 M N -0.931 118.646 119.600 -0.038 0.000 2.350 431 M HA -0.198 4.282 4.480 0.000 0.000 0.190 431 M C 1.459 177.765 176.300 0.009 0.000 0.710 431 M CA 1.291 56.566 55.300 -0.042 0.000 0.495 431 M CB -1.135 31.479 32.600 0.023 0.000 1.136 431 M HN 0.454 nan 8.290 nan 0.000 0.901 432 Q N -0.784 119.013 119.800 -0.006 0.000 2.084 432 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 432 Q C 1.117 177.113 176.000 -0.007 0.000 0.978 432 Q CA 2.062 57.866 55.803 0.001 0.000 0.844 432 Q CB -0.198 28.539 28.738 -0.001 0.000 0.898 432 Q HN 0.897 nan 8.270 nan 0.000 0.426 433 T N 0.000 114.545 114.554 -0.016 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 433 T CB 0.000 68.870 68.868 0.003 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658