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 1b3n_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRRVVVTGLG MLSPVGNTVE STWKALLAGQ SGISLIDHFD TSAYATKFAG DATA SEQUENCE LVKDFNCEDI ISRKEQRKMD AFIQYGIVAG VQAMQDSGLE ITEENATRIG DATA SEQUENCE AAIGSGIGGL GLIEENHTSL MNGGPRKISP FFVPSTIVNM VAGHLTIMYG DATA SEQUENCE LRGPSISIAT ACTSGVHNIG HAARIIAYGD ADVMVAGGAE KASTPLGVGG DATA SEQUENCE FGAARALSTR NDNPQAASRP WDKERDGFVL GDGAGMLVLE EYEHAKKRGA DATA SEQUENCE KIYAELVGFG MSSDAYHMTS PPENGAGAAL AMANALRDAG IEASQIGYVN DATA SEQUENCE AHGTSTPAGD KAEAQAVKTI FGEAASRVLV SSTKSMTGHL LGAAGAVESI DATA SEQUENCE YSILALRDQA VPPTINLDNP DEGCDLDFVP HEARQVSGME YTLCNSFGFG DATA SEQUENCE GTNGSLIFKK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.011 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 3 R N 3.339 123.849 120.500 0.017 0.000 2.295 3 R HA 0.427 4.744 4.340 -0.038 0.000 0.324 3 R C -0.514 175.810 176.300 0.039 0.000 0.968 3 R CA -0.838 55.284 56.100 0.038 0.000 0.837 3 R CB 1.425 31.749 30.300 0.040 0.000 1.133 3 R HN 0.417 nan 8.270 nan 0.000 0.450 4 R N 2.202 122.734 120.500 0.054 0.000 2.265 4 R HA 0.312 4.629 4.340 -0.038 0.000 0.319 4 R C -0.544 175.816 176.300 0.100 0.000 1.006 4 R CA -0.676 55.450 56.100 0.044 0.000 0.880 4 R CB 1.474 31.754 30.300 -0.032 0.000 1.077 4 R HN 0.224 nan 8.270 nan 0.000 0.454 5 V N 4.365 124.324 119.914 0.074 0.000 2.439 5 V HA 0.342 4.439 4.120 -0.038 0.000 0.282 5 V C 0.311 176.476 176.094 0.119 0.000 1.039 5 V CA -0.653 61.699 62.300 0.085 0.000 0.913 5 V CB 1.498 33.346 31.823 0.041 0.000 0.983 5 V HN 0.577 nan 8.190 nan 0.000 0.460 6 V N 2.740 122.743 119.914 0.148 0.000 2.914 6 V HA 0.709 4.807 4.120 -0.038 0.000 0.314 6 V C -0.474 175.712 176.094 0.152 0.000 1.084 6 V CA -0.905 61.502 62.300 0.179 0.000 0.963 6 V CB 2.032 33.995 31.823 0.234 0.000 1.025 6 V HN 0.434 nan 8.190 nan 0.000 0.432 7 V N 2.842 122.864 119.914 0.181 0.000 2.334 7 V HA 0.350 4.447 4.120 -0.038 0.000 0.267 7 V C 1.296 177.523 176.094 0.223 0.000 1.040 7 V CA 0.621 63.017 62.300 0.161 0.000 0.866 7 V CB 0.617 32.520 31.823 0.132 0.000 1.019 7 V HN 1.160 nan 8.190 nan 0.000 0.468 8 T N 0.315 114.971 114.554 0.170 0.000 3.186 8 T HA 0.484 4.811 4.350 -0.038 0.000 0.257 8 T C 0.533 175.372 174.700 0.231 0.000 1.029 8 T CA 0.247 62.457 62.100 0.183 0.000 0.916 8 T CB 0.132 69.048 68.868 0.080 0.000 1.041 8 T HN 0.925 nan 8.240 nan 0.000 0.562 9 G N 0.842 109.766 108.800 0.208 0.000 2.717 9 G HA2 0.529 4.466 3.960 -0.038 0.000 0.300 9 G HA3 0.529 4.466 3.960 -0.038 0.000 0.300 9 G C -1.676 173.170 174.900 -0.089 0.000 1.424 9 G CA -0.903 44.266 45.100 0.115 0.000 1.033 9 G HN 0.350 nan 8.290 nan 0.000 0.577 10 L N 1.003 122.119 121.223 -0.180 0.000 2.354 10 L HA 0.949 5.266 4.340 -0.038 0.000 0.269 10 L C 0.485 177.273 176.870 -0.137 0.000 1.005 10 L CA -0.931 53.748 54.840 -0.269 0.000 0.819 10 L CB 2.633 44.379 42.059 -0.522 0.000 1.311 10 L HN 0.823 nan 8.230 nan 0.000 0.423 11 G N 2.690 111.420 108.800 -0.117 0.000 2.759 11 G HA2 0.679 4.617 3.960 -0.038 0.000 0.297 11 G HA3 0.679 4.617 3.960 -0.038 0.000 0.297 11 G C -1.623 173.244 174.900 -0.055 0.000 1.434 11 G CA -0.417 44.647 45.100 -0.059 0.000 0.980 11 G HN 0.573 nan 8.290 nan 0.000 0.531 12 M N 2.123 121.706 119.600 -0.028 0.000 2.484 12 M HA 0.592 5.049 4.480 -0.038 0.000 0.292 12 M C -2.377 173.911 176.300 -0.020 0.000 1.123 12 M CA -0.764 54.518 55.300 -0.029 0.000 0.910 12 M CB 1.684 34.262 32.600 -0.037 0.000 1.782 12 M HN 0.415 nan 8.290 nan 0.000 0.512 13 L N 3.385 124.574 121.223 -0.058 0.000 2.346 13 L HA 0.900 5.217 4.340 -0.038 0.000 0.276 13 L C -0.454 176.345 176.870 -0.119 0.000 1.006 13 L CA -0.397 54.371 54.840 -0.120 0.000 0.817 13 L CB 2.161 44.048 42.059 -0.286 0.000 1.272 13 L HN 0.965 nan 8.230 nan 0.000 0.421 14 S N 2.065 117.713 115.700 -0.087 0.000 2.615 14 S HA 0.522 4.969 4.470 -0.038 0.000 0.269 14 S C -2.621 171.963 174.600 -0.028 0.000 1.161 14 S CA -1.050 57.130 58.200 -0.032 0.000 0.817 14 S CB 1.896 65.135 63.200 0.066 0.000 1.131 14 S HN 0.271 nan 8.310 nan 0.000 0.467 15 P HA -0.007 nan 4.420 nan 0.000 0.220 15 P C 1.383 178.695 177.300 0.020 0.000 1.148 15 P CA 1.399 64.508 63.100 0.015 0.000 0.803 15 P CB -0.191 31.535 31.700 0.043 0.000 0.782 16 V N -5.550 114.381 119.914 0.028 0.000 3.621 16 V HA 0.578 4.675 4.120 -0.038 0.000 0.285 16 V C 0.704 176.811 176.094 0.022 0.000 1.346 16 V CA 0.516 62.827 62.300 0.018 0.000 1.104 16 V CB -0.251 31.576 31.823 0.007 0.000 0.913 16 V HN 0.088 nan 8.190 nan 0.000 0.432 17 G N -0.252 108.565 108.800 0.027 0.000 2.616 17 G HA2 0.351 4.288 3.960 -0.038 0.000 0.294 17 G HA3 0.351 4.288 3.960 -0.038 0.000 0.294 17 G C -0.750 174.163 174.900 0.023 0.000 1.489 17 G CA -0.309 44.810 45.100 0.031 0.000 0.836 17 G HN -0.100 nan 8.290 nan 0.000 0.527 18 N N -0.499 118.218 118.700 0.028 0.000 2.280 18 N HA 0.157 4.874 4.740 -0.038 0.000 0.192 18 N C 0.880 176.411 175.510 0.036 0.000 1.109 18 N CA 0.904 53.972 53.050 0.030 0.000 0.855 18 N CB 0.937 39.456 38.487 0.053 0.000 0.974 18 N HN 0.859 nan 8.380 nan 0.000 0.482 19 T N -4.326 110.253 114.554 0.041 0.000 2.864 19 T HA 0.434 4.761 4.350 -0.038 0.000 0.289 19 T C 1.310 176.043 174.700 0.056 0.000 1.082 19 T CA -0.719 61.406 62.100 0.043 0.000 1.009 19 T CB 1.311 70.206 68.868 0.044 0.000 1.234 19 T HN -0.275 nan 8.240 nan 0.000 0.526 20 V N 1.223 121.163 119.914 0.043 0.000 2.223 20 V HA -0.103 3.994 4.120 -0.038 0.000 0.244 20 V C 2.866 179.026 176.094 0.111 0.000 1.045 20 V CA 1.817 64.146 62.300 0.048 0.000 1.000 20 V CB -0.803 31.005 31.823 -0.025 0.000 0.635 20 V HN 0.887 nan 8.190 nan 0.000 0.445 21 E N 0.991 121.254 120.200 0.105 0.000 2.085 21 E HA -0.196 4.131 4.350 -0.038 0.000 0.194 21 E C 2.483 179.180 176.600 0.162 0.000 0.994 21 E CA 1.873 58.369 56.400 0.159 0.000 0.801 21 E CB -0.615 29.157 29.700 0.120 0.000 0.743 21 E HN 0.778 nan 8.360 nan 0.000 0.453 22 S N 0.464 116.227 115.700 0.105 0.000 2.356 22 S HA -0.140 4.307 4.470 -0.038 0.000 0.223 22 S C 2.223 176.872 174.600 0.082 0.000 1.032 22 S CA 1.718 59.963 58.200 0.075 0.000 1.005 22 S CB -0.909 62.322 63.200 0.051 0.000 0.867 22 S HN 0.137 nan 8.310 nan 0.000 0.449 23 T N 1.156 115.777 114.554 0.111 0.000 2.665 23 T HA -0.167 4.160 4.350 -0.038 0.000 0.268 23 T C 1.285 176.070 174.700 0.142 0.000 1.035 23 T CA 1.480 63.652 62.100 0.121 0.000 1.151 23 T CB -0.679 68.296 68.868 0.178 0.000 0.862 23 T HN 0.625 nan 8.240 nan 0.000 0.438 24 W N 2.275 123.558 121.300 -0.028 0.000 2.342 24 W HA -0.173 4.465 4.660 -0.036 0.000 0.297 24 W C 1.964 178.439 176.519 -0.073 0.000 1.213 24 W CA 1.103 58.410 57.345 -0.064 0.000 1.251 24 W CB -0.037 29.415 29.460 -0.013 0.000 1.136 24 W HN 0.304 nan 8.180 nan 0.000 0.526 25 K N 0.041 120.403 120.400 -0.062 0.000 2.025 25 K HA -0.127 4.170 4.320 -0.038 0.000 0.207 25 K C 2.287 178.772 176.600 -0.193 0.000 1.049 25 K CA 1.370 57.551 56.287 -0.177 0.000 0.933 25 K CB -0.740 31.722 32.500 -0.064 0.000 0.714 25 K HN 0.073 nan 8.250 nan 0.000 0.438 26 A N 2.098 124.849 122.820 -0.115 0.000 1.908 26 A HA -0.145 4.152 4.320 -0.038 0.000 0.218 26 A C 2.226 179.710 177.584 -0.167 0.000 1.181 26 A CA 1.303 53.274 52.037 -0.109 0.000 0.627 26 A CB -0.715 18.252 19.000 -0.056 0.000 0.818 26 A HN 0.145 nan 8.150 nan 0.000 0.445 27 L N -0.855 120.230 121.223 -0.230 0.000 2.017 27 L HA -0.165 4.153 4.340 -0.038 0.000 0.208 27 L C 2.553 179.205 176.870 -0.364 0.000 1.073 27 L CA 1.188 55.848 54.840 -0.300 0.000 0.745 27 L CB -0.656 41.165 42.059 -0.397 0.000 0.894 27 L HN 0.371 nan 8.230 nan 0.000 0.432 28 L N -0.177 120.728 121.223 -0.530 0.000 2.201 28 L HA -0.127 4.190 4.340 -0.038 0.000 0.212 28 L C 2.349 179.046 176.870 -0.289 0.000 1.105 28 L CA 0.803 55.344 54.840 -0.498 0.000 0.775 28 L CB -0.487 41.167 42.059 -0.674 0.000 0.913 28 L HN 0.226 nan 8.230 nan 0.000 0.440 29 A N -0.327 122.356 122.820 -0.229 0.000 2.302 29 A HA 0.326 4.623 4.320 -0.038 0.000 0.219 29 A C 1.619 179.136 177.584 -0.112 0.000 1.243 29 A CA 0.500 52.449 52.037 -0.147 0.000 0.856 29 A CB -0.580 18.348 19.000 -0.120 0.000 0.893 29 A HN 0.461 nan 8.150 nan 0.000 0.491 30 G N -0.344 108.382 108.800 -0.122 0.000 2.283 30 G HA2 -0.297 3.640 3.960 -0.038 0.000 0.280 30 G HA3 -0.297 3.640 3.960 -0.038 0.000 0.280 30 G C 0.093 174.955 174.900 -0.062 0.000 1.029 30 G CA 0.633 45.684 45.100 -0.082 0.000 0.840 30 G HN 0.681 nan 8.290 nan 0.000 0.505 31 Q N -0.318 119.439 119.800 -0.073 0.000 2.354 31 Q HA 0.541 4.858 4.340 -0.038 0.000 0.244 31 Q C 0.555 176.530 176.000 -0.041 0.000 0.969 31 Q CA 0.290 56.062 55.803 -0.052 0.000 0.885 31 Q CB 1.115 29.822 28.738 -0.052 0.000 1.241 31 Q HN 0.318 nan 8.270 nan 0.000 0.461 32 S N -0.227 115.456 115.700 -0.028 0.000 2.593 32 S HA 0.635 5.083 4.470 -0.038 0.000 0.297 32 S C 0.385 174.981 174.600 -0.006 0.000 1.112 32 S CA -0.304 57.886 58.200 -0.017 0.000 1.043 32 S CB 1.286 64.473 63.200 -0.020 0.000 1.054 32 S HN 0.750 nan 8.310 nan 0.000 0.516 33 G N 2.413 111.219 108.800 0.010 0.000 3.192 33 G HA2 0.218 4.155 3.960 -0.038 0.000 0.239 33 G HA3 0.218 4.155 3.960 -0.038 0.000 0.239 33 G C 0.138 175.062 174.900 0.040 0.000 1.084 33 G CA -0.211 44.903 45.100 0.023 0.000 0.784 33 G HN 0.584 nan 8.290 nan 0.000 0.540 34 I N 1.655 122.250 120.570 0.041 0.000 2.634 34 I HA 0.459 4.606 4.170 -0.038 0.000 0.284 34 I C 0.331 176.475 176.117 0.046 0.000 1.124 34 I CA 0.026 61.368 61.300 0.070 0.000 1.417 34 I CB 0.636 38.673 38.000 0.062 0.000 1.396 34 I HN -0.152 nan 8.210 nan 0.000 0.571 35 S N 4.613 120.369 115.700 0.093 0.000 2.615 35 S HA 0.588 5.035 4.470 -0.038 0.000 0.269 35 S C -0.656 174.011 174.600 0.112 0.000 1.161 35 S CA -0.762 57.478 58.200 0.067 0.000 0.817 35 S CB 1.668 64.900 63.200 0.053 0.000 1.131 35 S HN 0.407 nan 8.310 nan 0.000 0.467 36 L N 2.020 123.282 121.223 0.064 0.000 2.380 36 L HA 0.394 4.712 4.340 -0.038 0.000 0.273 36 L C -0.245 176.626 176.870 0.003 0.000 1.138 36 L CA -0.173 54.699 54.840 0.052 0.000 0.832 36 L CB 0.179 42.247 42.059 0.016 0.000 1.124 36 L HN 0.546 nan 8.230 nan 0.000 0.454 37 I N 2.665 123.187 120.570 -0.081 0.000 2.556 37 I HA -0.053 4.094 4.170 -0.038 0.000 0.284 37 I C 0.384 176.343 176.117 -0.263 0.000 1.114 37 I CA 0.573 61.741 61.300 -0.219 0.000 1.418 37 I CB 0.788 38.465 38.000 -0.538 0.000 1.394 37 I HN 0.741 nan 8.210 nan 0.000 0.552 38 D N 1.816 122.131 120.400 -0.143 0.000 2.525 38 D HA -0.048 4.569 4.640 -0.038 0.000 0.231 38 D C 1.018 177.288 176.300 -0.050 0.000 1.216 38 D CA -0.189 53.749 54.000 -0.104 0.000 0.813 38 D CB 0.108 40.904 40.800 -0.006 0.000 1.108 38 D HN 0.596 nan 8.370 nan 0.000 0.524 39 H N 0.478 119.502 119.070 -0.078 0.000 2.539 39 H HA 0.240 4.773 4.556 -0.038 0.000 0.269 39 H C -0.383 175.036 175.328 0.152 0.000 0.980 39 H CA -0.298 55.777 56.048 0.046 0.000 1.152 39 H CB -0.477 29.346 29.762 0.102 0.000 1.407 39 H HN 0.366 nan 8.280 nan 0.000 0.564 40 F N -1.024 118.774 119.950 -0.253 0.000 2.665 40 F HA 0.403 4.907 4.527 -0.038 0.000 0.308 40 F C -1.338 174.362 175.800 -0.166 0.000 1.112 40 F CA -1.642 56.249 58.000 -0.182 0.000 0.972 40 F CB 1.209 40.073 39.000 -0.227 0.000 1.295 40 F HN -0.247 nan 8.300 nan 0.000 0.440 41 D N 1.772 122.260 120.400 0.148 0.000 2.434 41 D HA 0.219 4.836 4.640 -0.038 0.000 0.252 41 D C 0.966 177.327 176.300 0.101 0.000 1.185 41 D CA 0.784 54.831 54.000 0.078 0.000 0.886 41 D CB 1.297 42.173 40.800 0.126 0.000 1.148 41 D HN 0.755 nan 8.370 nan 0.000 0.483 42 T N -0.777 113.745 114.554 -0.053 0.000 3.092 42 T HA 0.027 4.354 4.350 -0.038 0.000 0.258 42 T C 1.742 176.566 174.700 0.206 0.000 1.031 42 T CA 0.228 62.326 62.100 -0.003 0.000 0.925 42 T CB -0.126 68.579 68.868 -0.272 0.000 1.036 42 T HN 0.264 nan 8.240 nan 0.000 0.544 43 S N 2.410 118.208 115.700 0.163 0.000 2.374 43 S HA -0.101 4.346 4.470 -0.038 0.000 0.227 43 S C 2.235 176.917 174.600 0.135 0.000 1.037 43 S CA 0.966 59.239 58.200 0.122 0.000 1.024 43 S CB -0.920 62.332 63.200 0.087 0.000 0.861 43 S HN 0.715 nan 8.310 nan 0.000 0.456 44 A N -0.344 122.578 122.820 0.170 0.000 2.238 44 A HA 0.386 4.683 4.320 -0.038 0.000 0.208 44 A C 0.119 177.680 177.584 -0.037 0.000 1.177 44 A CA -0.220 51.836 52.037 0.032 0.000 0.804 44 A CB -0.415 18.550 19.000 -0.058 0.000 0.823 44 A HN 0.528 nan 8.150 nan 0.000 0.482 45 Y N -1.683 118.644 120.300 0.045 0.000 2.320 45 Y HA 0.451 4.978 4.550 -0.038 0.000 0.324 45 Y C 1.390 177.299 175.900 0.015 0.000 1.190 45 Y CA -0.116 58.009 58.100 0.041 0.000 1.215 45 Y CB 1.327 39.833 38.460 0.077 0.000 1.221 45 Y HN 0.076 nan 8.280 nan 0.000 0.486 46 A N 1.206 124.104 122.820 0.129 0.000 2.169 46 A HA 0.126 4.423 4.320 -0.038 0.000 0.212 46 A C 0.446 178.059 177.584 0.050 0.000 1.153 46 A CA 0.670 52.748 52.037 0.068 0.000 0.756 46 A CB -0.230 18.788 19.000 0.031 0.000 0.813 46 A HN 0.640 nan 8.150 nan 0.000 0.471 47 T N 0.344 114.917 114.554 0.031 0.000 2.841 47 T HA 0.409 4.736 4.350 -0.038 0.000 0.285 47 T C 0.036 174.658 174.700 -0.129 0.000 0.991 47 T CA -0.627 61.380 62.100 -0.155 0.000 0.966 47 T CB 1.515 70.167 68.868 -0.359 0.000 0.962 47 T HN 0.311 nan 8.240 nan 0.000 0.438 48 K N 2.141 122.494 120.400 -0.079 0.000 2.438 48 K HA 0.325 4.623 4.320 -0.038 0.000 0.205 48 K C -0.363 176.241 176.600 0.007 0.000 1.033 48 K CA -0.321 55.938 56.287 -0.046 0.000 1.089 48 K CB 0.307 32.831 32.500 0.041 0.000 0.857 48 K HN 0.608 nan 8.250 nan 0.000 0.522 49 F N -0.681 119.225 119.950 -0.073 0.000 2.629 49 F HA 0.851 5.355 4.527 -0.038 0.000 0.316 49 F C -0.942 174.844 175.800 -0.024 0.000 1.081 49 F CA -1.361 56.606 58.000 -0.055 0.000 0.954 49 F CB 1.316 40.295 39.000 -0.035 0.000 1.337 49 F HN -0.131 nan 8.300 nan 0.000 0.474 50 A N 0.199 123.134 122.820 0.192 0.000 2.557 50 A HA 0.753 5.050 4.320 -0.038 0.000 0.292 50 A C -0.958 176.727 177.584 0.169 0.000 1.139 50 A CA -0.547 51.569 52.037 0.133 0.000 0.665 50 A CB 0.836 19.883 19.000 0.078 0.000 1.285 50 A HN 1.684 nan 8.150 nan 0.000 0.433 51 G N 0.482 109.365 108.800 0.138 0.000 2.475 51 G HA2 0.554 4.491 3.960 -0.038 0.000 0.322 51 G HA3 0.554 4.491 3.960 -0.038 0.000 0.322 51 G C -0.607 174.353 174.900 0.099 0.000 1.044 51 G CA -0.125 45.043 45.100 0.112 0.000 1.047 51 G HN 0.564 nan 8.290 nan 0.000 0.436 52 L N 1.907 123.184 121.223 0.090 0.000 2.331 52 L HA 0.418 4.735 4.340 -0.038 0.000 0.275 52 L C 0.224 177.113 176.870 0.032 0.000 1.022 52 L CA -1.221 53.667 54.840 0.080 0.000 0.812 52 L CB 2.252 44.370 42.059 0.099 0.000 1.257 52 L HN 0.103 nan 8.230 nan 0.000 0.435 53 V N 2.520 122.427 119.914 -0.011 0.000 2.439 53 V HA 0.118 4.215 4.120 -0.038 0.000 0.271 53 V C 0.168 176.258 176.094 -0.007 0.000 1.040 53 V CA -0.353 61.888 62.300 -0.098 0.000 1.002 53 V CB 0.539 32.122 31.823 -0.400 0.000 1.000 53 V HN 0.625 nan 8.190 nan 0.000 0.477 54 K N 3.949 124.361 120.400 0.019 0.000 2.156 54 K HA 0.338 4.635 4.320 -0.038 0.000 0.271 54 K C -0.027 176.619 176.600 0.076 0.000 0.995 54 K CA -0.621 55.696 56.287 0.051 0.000 0.890 54 K CB 0.646 33.169 32.500 0.038 0.000 1.073 54 K HN 0.651 nan 8.250 nan 0.000 0.454 55 D N 2.248 122.701 120.400 0.088 0.000 2.904 55 D HA -0.234 4.383 4.640 -0.038 0.000 0.231 55 D C -1.000 175.371 176.300 0.118 0.000 1.185 55 D CA 0.907 54.956 54.000 0.082 0.000 0.783 55 D CB -0.663 40.164 40.800 0.044 0.000 0.961 55 D HN 0.343 nan 8.370 nan 0.000 0.409 56 F N 1.664 121.614 119.950 0.001 0.000 2.411 56 F HA 0.431 4.935 4.527 -0.038 0.000 0.355 56 F C 0.097 175.907 175.800 0.016 0.000 1.117 56 F CA -0.877 57.121 58.000 -0.003 0.000 1.139 56 F CB 0.774 39.775 39.000 0.002 0.000 1.120 56 F HN -0.157 nan 8.300 nan 0.000 0.493 57 N N 3.641 122.004 118.700 -0.561 0.000 2.417 57 N HA 0.498 5.215 4.740 -0.038 0.000 0.300 57 N C -0.224 174.790 175.510 -0.827 0.000 1.102 57 N CA -0.321 52.385 53.050 -0.574 0.000 0.886 57 N CB 1.489 39.825 38.487 -0.251 0.000 1.203 57 N HN 0.776 nan 8.380 nan 0.000 0.496 58 C N -0.222 118.714 119.300 -0.606 0.000 4.260 58 C HA 0.391 4.828 4.460 -0.038 0.000 0.363 58 C C 1.698 176.572 174.990 -0.194 0.000 1.765 58 C CA -0.413 58.369 59.018 -0.393 0.000 1.877 58 C CB -0.675 26.843 27.740 -0.370 0.000 3.089 58 C HN 0.780 nan 8.230 nan 0.000 0.652 59 E N 2.776 122.867 120.200 -0.181 0.000 2.147 59 E HA -0.224 4.103 4.350 -0.038 0.000 0.199 59 E C 1.505 178.054 176.600 -0.084 0.000 1.005 59 E CA 2.525 58.857 56.400 -0.112 0.000 0.810 59 E CB 0.051 29.692 29.700 -0.098 0.000 0.736 59 E HN 0.790 nan 8.360 nan 0.000 0.460 60 D N -0.055 120.295 120.400 -0.083 0.000 2.144 60 D HA -0.172 4.445 4.640 -0.038 0.000 0.199 60 D C 1.725 177.994 176.300 -0.051 0.000 0.984 60 D CA 0.911 54.876 54.000 -0.058 0.000 0.834 60 D CB -0.116 40.654 40.800 -0.050 0.000 0.955 60 D HN 0.312 nan 8.370 nan 0.000 0.465 61 I N 0.104 120.641 120.570 -0.055 0.000 2.556 61 I HA 0.133 4.280 4.170 -0.038 0.000 0.251 61 I C 1.090 177.175 176.117 -0.054 0.000 1.105 61 I CA 0.222 61.498 61.300 -0.041 0.000 1.436 61 I CB -0.429 37.562 38.000 -0.014 0.000 1.139 61 I HN -0.128 nan 8.210 nan 0.000 0.438 62 I N 1.408 121.941 120.570 -0.063 0.000 2.406 62 I HA 0.206 4.353 4.170 -0.038 0.000 0.290 62 I C 0.517 176.590 176.117 -0.073 0.000 0.999 62 I CA -0.466 60.790 61.300 -0.073 0.000 1.124 62 I CB 1.810 39.764 38.000 -0.076 0.000 1.289 62 I HN 0.004 nan 8.210 nan 0.000 0.441 63 S N 4.542 120.200 115.700 -0.070 0.000 2.585 63 S HA 0.302 4.749 4.470 -0.038 0.000 0.273 63 S C 1.004 175.570 174.600 -0.057 0.000 1.339 63 S CA -0.642 57.523 58.200 -0.059 0.000 1.028 63 S CB 1.080 64.250 63.200 -0.051 0.000 0.906 63 S HN 0.636 nan 8.310 nan 0.000 0.528 64 R N 1.235 121.708 120.500 -0.044 0.000 2.152 64 R HA -0.001 4.316 4.340 -0.038 0.000 0.232 64 R C 1.905 178.186 176.300 -0.032 0.000 1.117 64 R CA 1.157 57.237 56.100 -0.034 0.000 0.981 64 R CB -0.263 30.023 30.300 -0.023 0.000 0.870 64 R HN 0.560 nan 8.270 nan 0.000 0.451 65 K N 0.623 121.003 120.400 -0.033 0.000 2.217 65 K HA -0.046 4.251 4.320 -0.038 0.000 0.202 65 K C 1.429 177.989 176.600 -0.067 0.000 1.051 65 K CA 0.863 57.132 56.287 -0.030 0.000 0.952 65 K CB 0.201 32.690 32.500 -0.018 0.000 0.736 65 K HN 0.269 nan 8.250 nan 0.000 0.453 66 E N 0.775 120.922 120.200 -0.088 0.000 2.400 66 E HA -0.034 4.293 4.350 -0.038 0.000 0.195 66 E C 1.863 178.368 176.600 -0.160 0.000 1.012 66 E CA 0.241 56.557 56.400 -0.139 0.000 0.875 66 E CB 0.314 29.939 29.700 -0.125 0.000 0.859 66 E HN 0.340 nan 8.360 nan 0.000 0.498 67 Q N 0.479 120.214 119.800 -0.108 0.000 2.124 67 Q HA -0.061 4.256 4.340 -0.038 0.000 0.202 67 Q C 2.100 178.054 176.000 -0.078 0.000 0.977 67 Q CA 0.775 56.527 55.803 -0.086 0.000 0.850 67 Q CB 0.060 28.773 28.738 -0.043 0.000 0.901 67 Q HN 0.030 nan 8.270 nan 0.000 0.429 68 R N 0.730 121.191 120.500 -0.066 0.000 2.285 68 R HA -0.072 4.245 4.340 -0.038 0.000 0.213 68 R C 0.557 176.825 176.300 -0.054 0.000 1.068 68 R CA 0.808 56.895 56.100 -0.022 0.000 1.004 68 R CB 0.236 30.552 30.300 0.025 0.000 0.873 68 R HN 0.094 nan 8.270 nan 0.000 0.467 69 K N -0.477 119.792 120.400 -0.219 0.000 2.437 69 K HA 0.228 4.525 4.320 -0.038 0.000 0.205 69 K C -0.062 176.446 176.600 -0.154 0.000 1.026 69 K CA 0.136 56.208 56.287 -0.357 0.000 1.153 69 K CB 0.755 32.791 32.500 -0.772 0.000 0.863 69 K HN -0.015 nan 8.250 nan 0.000 0.502 70 M N 1.330 120.867 119.600 -0.105 0.000 2.271 70 M HA 0.143 4.600 4.480 -0.038 0.000 0.285 70 M C -1.386 174.875 176.300 -0.065 0.000 1.059 70 M CA -0.730 54.498 55.300 -0.120 0.000 0.940 70 M CB 2.343 34.816 32.600 -0.211 0.000 1.636 70 M HN 0.048 nan 8.290 nan 0.000 0.460 71 D N 1.949 122.328 120.400 -0.035 0.000 2.339 71 D HA 0.292 4.909 4.640 -0.038 0.000 0.245 71 D C 0.826 177.073 176.300 -0.088 0.000 1.115 71 D CA 0.271 54.284 54.000 0.022 0.000 0.917 71 D CB 1.789 42.703 40.800 0.190 0.000 1.192 71 D HN 0.790 nan 8.370 nan 0.000 0.428 72 A N 3.501 126.247 122.820 -0.123 0.000 1.948 72 A HA -0.239 4.058 4.320 -0.038 0.000 0.220 72 A C 1.988 179.229 177.584 -0.571 0.000 1.177 72 A CA 1.849 53.668 52.037 -0.363 0.000 0.636 72 A CB -1.032 17.712 19.000 -0.427 0.000 0.815 72 A HN 0.747 nan 8.150 nan 0.000 0.449 73 F N -0.045 119.646 119.950 -0.433 0.000 2.134 73 F HA -0.136 4.367 4.527 -0.039 0.000 0.299 73 F C 1.771 177.471 175.800 -0.167 0.000 1.097 73 F CA 1.625 59.436 58.000 -0.316 0.000 1.264 73 F CB -0.477 38.428 39.000 -0.158 0.000 1.001 73 F HN 0.150 nan 8.300 nan 0.000 0.479 74 I N 0.694 120.617 120.570 -1.079 0.000 2.252 74 I HA -0.260 3.887 4.170 -0.038 0.000 0.245 74 I C 2.618 178.525 176.117 -0.350 0.000 1.102 74 I CA 1.437 62.248 61.300 -0.814 0.000 1.385 74 I CB -0.690 36.909 38.000 -0.668 0.000 1.064 74 I HN 0.289 nan 8.210 nan 0.000 0.414 75 Q N -0.032 119.615 119.800 -0.254 0.000 2.061 75 Q HA -0.237 4.080 4.340 -0.038 0.000 0.204 75 Q C 2.247 178.330 176.000 0.138 0.000 0.984 75 Q CA 2.066 57.855 55.803 -0.022 0.000 0.846 75 Q CB -0.301 28.485 28.738 0.080 0.000 0.902 75 Q HN 0.596 nan 8.270 nan 0.000 0.421 76 Y N -0.402 119.791 120.300 -0.178 0.000 2.114 76 Y HA -0.230 4.297 4.550 -0.039 0.000 0.284 76 Y C 2.567 178.414 175.900 -0.088 0.000 1.143 76 Y CA 0.259 58.230 58.100 -0.215 0.000 1.135 76 Y CB -0.457 37.859 38.460 -0.241 0.000 0.980 76 Y HN 0.294 nan 8.280 nan 0.000 0.499 77 G N 0.745 109.586 108.800 0.068 0.000 2.491 77 G HA2 -0.274 3.663 3.960 -0.038 0.000 0.218 77 G HA3 -0.274 3.663 3.960 -0.038 0.000 0.218 77 G C 1.547 176.466 174.900 0.032 0.000 1.180 77 G CA 1.375 46.489 45.100 0.024 0.000 0.774 77 G HN 0.336 nan 8.290 nan 0.000 0.562 78 I N 0.189 120.770 120.570 0.019 0.000 2.099 78 I HA -0.202 3.945 4.170 -0.038 0.000 0.239 78 I C 2.837 179.008 176.117 0.090 0.000 1.066 78 I CA 0.868 62.197 61.300 0.049 0.000 1.324 78 I CB -0.640 37.364 38.000 0.007 0.000 1.037 78 I HN 0.037 nan 8.210 nan 0.000 0.401 79 V N 1.236 121.227 119.914 0.128 0.000 2.282 79 V HA -0.362 3.735 4.120 -0.038 0.000 0.249 79 V C 2.700 178.859 176.094 0.108 0.000 1.057 79 V CA 2.282 64.674 62.300 0.153 0.000 1.032 79 V CB -1.030 30.968 31.823 0.292 0.000 0.645 79 V HN 0.557 nan 8.190 nan 0.000 0.447 80 A N -0.004 122.866 122.820 0.082 0.000 1.969 80 A HA -0.027 4.270 4.320 -0.038 0.000 0.218 80 A C 2.376 179.978 177.584 0.029 0.000 1.169 80 A CA 1.739 53.800 52.037 0.040 0.000 0.635 80 A CB -1.020 17.988 19.000 0.014 0.000 0.810 80 A HN 0.548 nan 8.150 nan 0.000 0.445 81 G N -0.419 108.407 108.800 0.043 0.000 2.404 81 G HA2 -0.093 3.844 3.960 -0.038 0.000 0.215 81 G HA3 -0.093 3.844 3.960 -0.038 0.000 0.215 81 G C 1.515 176.439 174.900 0.040 0.000 1.174 81 G CA 1.159 46.277 45.100 0.031 0.000 0.780 81 G HN 0.280 nan 8.290 nan 0.000 0.537 82 V N 0.586 120.568 119.914 0.114 0.000 2.252 82 V HA -0.314 3.783 4.120 -0.038 0.000 0.249 82 V C 2.891 179.034 176.094 0.082 0.000 1.056 82 V CA 2.400 64.800 62.300 0.167 0.000 1.022 82 V CB -0.775 31.152 31.823 0.172 0.000 0.641 82 V HN 0.427 nan 8.190 nan 0.000 0.445 83 Q N -0.503 119.331 119.800 0.058 0.000 2.062 83 Q HA -0.317 4.001 4.340 -0.038 0.000 0.209 83 Q C 2.405 178.409 176.000 0.006 0.000 0.996 83 Q CA 2.265 58.088 55.803 0.033 0.000 0.859 83 Q CB -0.486 28.267 28.738 0.024 0.000 0.920 83 Q HN 0.700 nan 8.270 nan 0.000 0.415 84 A N 0.388 123.197 122.820 -0.019 0.000 1.908 84 A HA -0.206 4.092 4.320 -0.038 0.000 0.218 84 A C 2.011 179.558 177.584 -0.062 0.000 1.181 84 A CA 1.495 53.504 52.037 -0.046 0.000 0.627 84 A CB -0.390 18.573 19.000 -0.063 0.000 0.818 84 A HN 0.277 nan 8.150 nan 0.000 0.445 85 M N -0.673 118.860 119.600 -0.111 0.000 2.099 85 M HA -0.148 4.309 4.480 -0.038 0.000 0.262 85 M C 2.277 178.532 176.300 -0.074 0.000 1.067 85 M CA 1.495 56.677 55.300 -0.197 0.000 1.124 85 M CB -1.530 30.755 32.600 -0.524 0.000 1.353 85 M HN 0.536 nan 8.290 nan 0.000 0.410 86 Q N -0.031 119.766 119.800 -0.005 0.000 2.050 86 Q HA -0.224 4.093 4.340 -0.038 0.000 0.202 86 Q C 1.776 177.793 176.000 0.029 0.000 0.980 86 Q CA 1.794 57.617 55.803 0.034 0.000 0.840 86 Q CB -0.250 28.522 28.738 0.056 0.000 0.898 86 Q HN 0.439 nan 8.270 nan 0.000 0.424 87 D N -0.104 120.315 120.400 0.032 0.000 2.149 87 D HA -0.162 4.455 4.640 -0.038 0.000 0.198 87 D C 2.021 178.359 176.300 0.063 0.000 0.990 87 D CA 1.579 55.616 54.000 0.061 0.000 0.839 87 D CB -0.073 40.775 40.800 0.080 0.000 0.948 87 D HN 0.237 nan 8.370 nan 0.000 0.460 88 S N -1.106 114.614 115.700 0.033 0.000 2.383 88 S HA 0.012 4.459 4.470 -0.038 0.000 0.227 88 S C 2.052 176.662 174.600 0.016 0.000 1.026 88 S CA 1.518 59.734 58.200 0.027 0.000 0.981 88 S CB -0.581 62.613 63.200 -0.011 0.000 0.818 88 S HN 0.522 nan 8.310 nan 0.000 0.472 89 G N 0.941 109.746 108.800 0.010 0.000 2.162 89 G HA2 -0.236 3.701 3.960 -0.038 0.000 0.260 89 G HA3 -0.236 3.701 3.960 -0.038 0.000 0.260 89 G C 0.027 174.936 174.900 0.014 0.000 0.976 89 G CA 0.360 45.468 45.100 0.013 0.000 0.655 89 G HN 0.593 nan 8.290 nan 0.000 0.533 90 L N 0.407 121.635 121.223 0.007 0.000 2.514 90 L HA 0.249 4.566 4.340 -0.038 0.000 0.280 90 L C 0.762 177.651 176.870 0.031 0.000 1.223 90 L CA 0.543 55.396 54.840 0.021 0.000 0.864 90 L CB 0.511 42.571 42.059 0.003 0.000 1.118 90 L HN 0.261 nan 8.230 nan 0.000 0.494 91 E N 3.184 123.410 120.200 0.043 0.000 2.145 91 E HA 0.353 4.680 4.350 -0.038 0.000 0.270 91 E C -1.033 175.604 176.600 0.060 0.000 0.906 91 E CA -0.789 55.642 56.400 0.052 0.000 0.761 91 E CB 1.852 31.575 29.700 0.038 0.000 1.116 91 E HN 0.340 nan 8.360 nan 0.000 0.408 92 I N 3.173 123.789 120.570 0.076 0.000 2.325 92 I HA 0.118 4.266 4.170 -0.038 0.000 0.291 92 I C 0.549 176.703 176.117 0.062 0.000 1.019 92 I CA 0.147 61.492 61.300 0.076 0.000 1.302 92 I CB 1.226 39.288 38.000 0.103 0.000 1.401 92 I HN 0.433 nan 8.210 nan 0.000 0.485 93 T N 0.259 114.845 114.554 0.053 0.000 2.926 93 T HA 0.375 4.702 4.350 -0.038 0.000 0.289 93 T C 0.730 175.453 174.700 0.038 0.000 1.054 93 T CA -0.712 61.413 62.100 0.040 0.000 1.015 93 T CB 1.587 70.474 68.868 0.032 0.000 1.167 93 T HN 0.562 nan 8.240 nan 0.000 0.526 94 E N 0.201 120.419 120.200 0.030 0.000 2.204 94 E HA -0.141 4.186 4.350 -0.038 0.000 0.195 94 E C 1.561 178.178 176.600 0.028 0.000 0.990 94 E CA 1.354 57.770 56.400 0.027 0.000 0.821 94 E CB -0.127 29.585 29.700 0.021 0.000 0.750 94 E HN 0.763 nan 8.360 nan 0.000 0.477 95 E N -0.710 119.507 120.200 0.028 0.000 2.502 95 E HA -0.043 4.284 4.350 -0.038 0.000 0.194 95 E C 0.973 177.598 176.600 0.042 0.000 1.062 95 E CA 0.067 56.485 56.400 0.030 0.000 0.867 95 E CB 0.172 29.887 29.700 0.024 0.000 0.888 95 E HN 0.155 nan 8.360 nan 0.000 0.510 96 N N 0.050 118.778 118.700 0.048 0.000 2.612 96 N HA 0.093 4.810 4.740 -0.038 0.000 0.224 96 N C 1.501 177.041 175.510 0.051 0.000 1.051 96 N CA 0.939 54.026 53.050 0.063 0.000 0.889 96 N CB -0.090 38.440 38.487 0.071 0.000 1.449 96 N HN 0.053 nan 8.380 nan 0.000 0.442 97 A N 0.270 123.117 122.820 0.045 0.000 1.906 97 A HA -0.304 3.993 4.320 -0.038 0.000 0.222 97 A C 2.149 179.752 177.584 0.031 0.000 1.282 97 A CA 2.847 54.908 52.037 0.040 0.000 0.675 97 A CB -1.637 17.386 19.000 0.038 0.000 0.838 97 A HN 0.408 nan 8.150 nan 0.000 0.469 98 T N -0.814 113.758 114.554 0.029 0.000 2.822 98 T HA -0.136 4.191 4.350 -0.038 0.000 0.270 98 T C 1.717 176.430 174.700 0.022 0.000 1.064 98 T CA 1.569 63.685 62.100 0.025 0.000 1.131 98 T CB -0.222 68.663 68.868 0.027 0.000 0.858 98 T HN 0.420 nan 8.240 nan 0.000 0.483 99 R N 0.100 120.614 120.500 0.022 0.000 2.334 99 R HA 0.323 4.640 4.340 -0.038 0.000 0.216 99 R C 0.153 176.441 176.300 -0.020 0.000 0.905 99 R CA 0.075 56.181 56.100 0.009 0.000 1.064 99 R CB 0.028 30.340 30.300 0.021 0.000 1.046 99 R HN 0.409 nan 8.270 nan 0.000 0.508 100 I N 0.128 120.690 120.570 -0.013 0.000 2.354 100 I HA 0.415 4.562 4.170 -0.038 0.000 0.292 100 I C 0.760 176.869 176.117 -0.014 0.000 0.989 100 I CA -0.583 60.700 61.300 -0.029 0.000 1.188 100 I CB 2.010 39.996 38.000 -0.023 0.000 1.342 100 I HN -0.074 nan 8.210 nan 0.000 0.457 101 G N 3.772 112.560 108.800 -0.020 0.000 3.222 101 G HA2 0.920 4.857 3.960 -0.038 0.000 0.263 101 G HA3 0.920 4.857 3.960 -0.038 0.000 0.263 101 G C -1.714 173.179 174.900 -0.012 0.000 1.312 101 G CA -0.708 44.387 45.100 -0.009 0.000 0.934 101 G HN 0.785 nan 8.290 nan 0.000 0.577 102 A N -1.920 120.897 122.820 -0.004 0.000 2.549 102 A HA 0.861 5.159 4.320 -0.038 0.000 0.297 102 A C -0.673 176.913 177.584 0.002 0.000 1.061 102 A CA 0.007 52.042 52.037 -0.002 0.000 0.690 102 A CB 1.662 20.666 19.000 0.008 0.000 1.287 102 A HN 2.186 nan 8.150 nan 0.000 0.402 103 A N 2.118 124.940 122.820 0.004 0.000 3.156 103 A HA 0.621 4.918 4.320 -0.038 0.000 0.311 103 A C -0.933 176.663 177.584 0.021 0.000 1.129 103 A CA -0.032 52.012 52.037 0.012 0.000 0.809 103 A CB -0.332 18.675 19.000 0.011 0.000 1.257 103 A HN 0.668 nan 8.150 nan 0.000 0.491 104 I N 1.252 121.840 120.570 0.030 0.000 2.433 104 I HA 0.672 4.819 4.170 -0.038 0.000 0.292 104 I C 0.791 176.948 176.117 0.067 0.000 1.001 104 I CA -0.457 60.869 61.300 0.044 0.000 1.119 104 I CB 2.316 40.341 38.000 0.042 0.000 1.289 104 I HN 0.532 nan 8.210 nan 0.000 0.438 105 G N 2.791 111.639 108.800 0.079 0.000 3.140 105 G HA2 0.762 4.699 3.960 -0.038 0.000 0.271 105 G HA3 0.762 4.699 3.960 -0.038 0.000 0.271 105 G C -1.462 173.511 174.900 0.122 0.000 1.370 105 G CA -0.514 44.642 45.100 0.093 0.000 1.014 105 G HN 0.520 nan 8.290 nan 0.000 0.541 106 S N -2.865 112.884 115.700 0.082 0.000 2.552 106 S HA 0.551 4.999 4.470 -0.038 0.000 0.272 106 S C 0.958 175.531 174.600 -0.045 0.000 1.150 106 S CA 0.517 58.733 58.200 0.027 0.000 0.849 106 S CB 1.137 64.327 63.200 -0.016 0.000 1.113 106 S HN 1.266 nan 8.310 nan 0.000 0.458 107 G N 1.550 110.305 108.800 -0.075 0.000 2.404 107 G HA2 0.062 3.999 3.960 -0.038 0.000 0.214 107 G HA3 0.062 3.999 3.960 -0.038 0.000 0.214 107 G C 0.959 175.794 174.900 -0.108 0.000 1.189 107 G CA 1.191 46.246 45.100 -0.075 0.000 0.789 107 G HN 0.655 nan 8.290 nan 0.000 0.533 108 I N -0.785 119.678 120.570 -0.177 0.000 4.526 108 I HA 0.398 4.545 4.170 -0.038 0.000 0.330 108 I C 1.367 177.268 176.117 -0.361 0.000 1.323 108 I CA 1.354 62.533 61.300 -0.202 0.000 1.218 108 I CB 0.650 38.560 38.000 -0.151 0.000 1.233 108 I HN 0.498 nan 8.210 nan 0.000 0.430 109 G N 0.676 109.075 108.800 -0.669 0.000 2.547 109 G HA2 -0.284 3.653 3.960 -0.038 0.000 0.271 109 G HA3 -0.284 3.653 3.960 -0.038 0.000 0.271 109 G C 0.707 174.977 174.900 -1.049 0.000 1.209 109 G CA -0.199 44.029 45.100 -1.454 0.000 0.959 109 G HN 0.809 nan 8.290 nan 0.000 0.563 110 G N -0.008 108.460 108.800 -0.554 0.000 3.197 110 G HA2 0.461 4.398 3.960 -0.038 0.000 0.257 110 G HA3 0.461 4.398 3.960 -0.038 0.000 0.257 110 G C 1.383 176.251 174.900 -0.053 0.000 0.835 110 G CA 0.486 45.537 45.100 -0.081 0.000 2.001 110 G HN 0.705 nan 8.290 nan 0.000 0.625 111 L N 0.697 121.863 121.223 -0.095 0.000 2.081 111 L HA -0.115 4.202 4.340 -0.038 0.000 0.212 111 L C 2.973 179.848 176.870 0.007 0.000 1.080 111 L CA 1.553 56.368 54.840 -0.042 0.000 0.754 111 L CB -0.236 41.790 42.059 -0.054 0.000 0.893 111 L HN 0.490 nan 8.230 nan 0.000 0.433 112 G N -0.127 108.685 108.800 0.020 0.000 2.459 112 G HA2 -0.274 3.663 3.960 -0.038 0.000 0.217 112 G HA3 -0.274 3.663 3.960 -0.038 0.000 0.217 112 G C 1.524 176.467 174.900 0.071 0.000 1.183 112 G CA 0.705 45.829 45.100 0.041 0.000 0.776 112 G HN 0.310 nan 8.290 nan 0.000 0.552 113 L N 0.121 121.400 121.223 0.093 0.000 2.291 113 L HA 0.123 4.440 4.340 -0.038 0.000 0.214 113 L C 2.784 179.782 176.870 0.214 0.000 1.120 113 L CA 0.173 55.099 54.840 0.142 0.000 0.799 113 L CB -0.229 41.916 42.059 0.144 0.000 0.925 113 L HN 0.243 nan 8.230 nan 0.000 0.446 114 I N -0.230 120.456 120.570 0.194 0.000 2.202 114 I HA -0.249 3.898 4.170 -0.038 0.000 0.242 114 I C 2.335 178.563 176.117 0.186 0.000 1.091 114 I CA 1.267 62.734 61.300 0.279 0.000 1.368 114 I CB -0.224 37.890 38.000 0.190 0.000 1.058 114 I HN 0.262 nan 8.210 nan 0.000 0.410 115 E N 0.639 120.905 120.200 0.111 0.000 2.077 115 E HA -0.281 4.046 4.350 -0.038 0.000 0.193 115 E C 2.046 178.709 176.600 0.105 0.000 0.989 115 E CA 1.302 57.757 56.400 0.091 0.000 0.800 115 E CB -0.124 29.596 29.700 0.034 0.000 0.746 115 E HN 0.476 nan 8.360 nan 0.000 0.452 116 E N 1.004 121.263 120.200 0.098 0.000 2.031 116 E HA -0.201 4.126 4.350 -0.038 0.000 0.193 116 E C 1.974 178.620 176.600 0.077 0.000 0.994 116 E CA 1.070 57.520 56.400 0.083 0.000 0.800 116 E CB 0.083 29.837 29.700 0.091 0.000 0.752 116 E HN 0.174 nan 8.360 nan 0.000 0.447 117 N N -0.077 118.689 118.700 0.109 0.000 2.084 117 N HA -0.204 4.513 4.740 -0.038 0.000 0.190 117 N C 1.933 177.432 175.510 -0.019 0.000 1.030 117 N CA 1.125 54.197 53.050 0.038 0.000 0.849 117 N CB -0.508 38.000 38.487 0.035 0.000 1.012 117 N HN 0.378 nan 8.380 nan 0.000 0.423 118 H N 0.989 120.018 119.070 -0.070 0.000 2.387 118 H HA -0.078 4.455 4.556 -0.038 0.000 0.299 118 H C 1.314 176.612 175.328 -0.050 0.000 1.099 118 H CA 1.597 57.599 56.048 -0.076 0.000 1.315 118 H CB 0.306 30.041 29.762 -0.045 0.000 1.380 118 H HN 0.153 nan 8.280 nan 0.000 0.513 119 T N -0.106 114.416 114.554 -0.053 0.000 2.652 119 T HA -0.145 4.182 4.350 -0.038 0.000 0.267 119 T C 2.334 176.968 174.700 -0.109 0.000 1.039 119 T CA 1.592 63.643 62.100 -0.083 0.000 1.153 119 T CB -0.347 68.518 68.868 -0.006 0.000 0.863 119 T HN 0.319 nan 8.240 nan 0.000 0.428 120 S N 1.474 117.131 115.700 -0.072 0.000 2.370 120 S HA -0.088 4.359 4.470 -0.038 0.000 0.226 120 S C 1.994 176.530 174.600 -0.107 0.000 1.033 120 S CA 1.086 59.246 58.200 -0.068 0.000 1.011 120 S CB -0.545 62.631 63.200 -0.040 0.000 0.852 120 S HN 0.385 nan 8.310 nan 0.000 0.457 121 L N 0.810 121.939 121.223 -0.156 0.000 2.093 121 L HA 0.095 4.412 4.340 -0.038 0.000 0.208 121 L C 2.164 178.914 176.870 -0.200 0.000 1.085 121 L CA 1.591 56.325 54.840 -0.175 0.000 0.755 121 L CB -0.349 41.591 42.059 -0.199 0.000 0.904 121 L HN 0.271 nan 8.230 nan 0.000 0.435 122 M N -0.702 118.731 119.600 -0.279 0.000 2.254 122 M HA -0.151 4.306 4.480 -0.038 0.000 0.265 122 M C 1.389 177.610 176.300 -0.131 0.000 1.066 122 M CA 1.792 56.951 55.300 -0.235 0.000 1.123 122 M CB -0.158 32.268 32.600 -0.289 0.000 1.388 122 M HN 0.435 nan 8.290 nan 0.000 0.425 123 N N -1.546 117.089 118.700 -0.108 0.000 2.325 123 N HA 0.090 4.807 4.740 -0.038 0.000 0.182 123 N C 0.949 176.425 175.510 -0.056 0.000 1.088 123 N CA 0.368 53.377 53.050 -0.068 0.000 0.879 123 N CB 0.636 39.092 38.487 -0.051 0.000 0.983 123 N HN 0.323 nan 8.380 nan 0.000 0.471 124 G N -0.547 108.215 108.800 -0.063 0.000 3.738 124 G HA2 0.476 4.413 3.960 -0.038 0.000 0.241 124 G HA3 0.476 4.413 3.960 -0.038 0.000 0.241 124 G C 0.415 175.283 174.900 -0.053 0.000 1.068 124 G CA 0.084 45.154 45.100 -0.049 0.000 0.899 124 G HN 0.397 nan 8.290 nan 0.000 0.519 125 G N 0.784 109.544 108.800 -0.067 0.000 2.796 125 G HA2 -0.091 3.846 3.960 -0.038 0.000 0.571 125 G HA3 -0.091 3.846 3.960 -0.038 0.000 0.571 125 G C -1.247 173.610 174.900 -0.070 0.000 1.370 125 G CA -0.136 44.925 45.100 -0.064 0.000 0.856 125 G HN 0.112 nan 8.290 nan 0.000 0.538 126 P HA -0.032 nan 4.420 nan 0.000 0.231 126 P C 1.406 178.671 177.300 -0.060 0.000 1.158 126 P CA 0.838 63.896 63.100 -0.069 0.000 0.763 126 P CB 0.077 31.743 31.700 -0.058 0.000 0.805 127 R N 0.108 120.579 120.500 -0.049 0.000 2.275 127 R HA 0.097 4.414 4.340 -0.038 0.000 0.199 127 R C 1.602 177.878 176.300 -0.041 0.000 0.989 127 R CA 0.482 56.558 56.100 -0.041 0.000 1.016 127 R CB 0.119 30.399 30.300 -0.033 0.000 0.918 127 R HN 0.249 nan 8.270 nan 0.000 0.473 128 K N 0.522 120.894 120.400 -0.046 0.000 2.374 128 K HA 0.203 4.500 4.320 -0.038 0.000 0.196 128 K C 0.445 177.020 176.600 -0.041 0.000 1.023 128 K CA 0.135 56.399 56.287 -0.038 0.000 1.103 128 K CB 0.525 33.002 32.500 -0.038 0.000 0.848 128 K HN 0.111 nan 8.250 nan 0.000 0.528 129 I N 2.174 122.709 120.570 -0.059 0.000 2.471 129 I HA -0.054 4.094 4.170 -0.038 0.000 0.286 129 I C 0.936 177.040 176.117 -0.023 0.000 1.079 129 I CA -0.135 61.125 61.300 -0.067 0.000 1.398 129 I CB 0.917 38.837 38.000 -0.132 0.000 1.403 129 I HN -0.014 nan 8.210 nan 0.000 0.530 130 S N 8.098 123.816 115.700 0.030 0.000 2.558 130 S HA 0.058 4.505 4.470 -0.038 0.000 0.291 130 S C -1.278 173.322 174.600 0.001 0.000 1.306 130 S CA -0.866 57.360 58.200 0.043 0.000 1.056 130 S CB 0.669 63.957 63.200 0.146 0.000 0.836 130 S HN 0.433 nan 8.310 nan 0.000 0.504 131 P HA 0.035 nan 4.420 nan 0.000 0.226 131 P C 0.323 177.420 177.300 -0.338 0.000 1.153 131 P CA 1.151 64.066 63.100 -0.309 0.000 0.777 131 P CB -0.043 31.338 31.700 -0.531 0.000 0.794 132 F N -2.819 117.195 119.950 0.107 0.000 2.693 132 F HA 0.193 4.697 4.527 -0.038 0.000 0.303 132 F C 1.894 177.761 175.800 0.113 0.000 1.097 132 F CA -0.628 57.427 58.000 0.092 0.000 1.330 132 F CB -0.597 38.446 39.000 0.070 0.000 1.067 132 F HN -0.189 nan 8.300 nan 0.000 0.565 133 F N 1.084 121.114 119.950 0.133 0.000 2.045 133 F HA -0.319 4.186 4.527 -0.037 0.000 0.297 133 F C 1.993 177.860 175.800 0.113 0.000 1.114 133 F CA 1.915 59.979 58.000 0.108 0.000 1.207 133 F CB -0.800 38.237 39.000 0.061 0.000 0.964 133 F HN -0.158 nan 8.300 nan 0.000 0.486 134 V N 2.060 121.850 119.914 -0.206 0.000 2.223 134 V HA -0.209 3.889 4.120 -0.038 0.000 0.244 134 V C -0.347 175.642 176.094 -0.175 0.000 1.045 134 V CA 2.558 64.658 62.300 -0.333 0.000 1.000 134 V CB -2.199 29.596 31.823 -0.047 0.000 0.635 134 V HN 0.298 nan 8.190 nan 0.000 0.445 135 P HA -0.071 nan 4.420 nan 0.000 0.230 135 P C 1.532 178.867 177.300 0.057 0.000 1.158 135 P CA 1.714 64.835 63.100 0.035 0.000 0.769 135 P CB -0.071 31.686 31.700 0.096 0.000 0.807 136 S N -1.491 114.237 115.700 0.047 0.000 2.524 136 S HA 0.017 4.465 4.470 -0.038 0.000 0.216 136 S C 1.583 176.224 174.600 0.068 0.000 0.987 136 S CA 0.950 59.186 58.200 0.060 0.000 0.909 136 S CB -1.067 62.192 63.200 0.098 0.000 0.781 136 S HN 0.273 nan 8.310 nan 0.000 0.521 137 T N 0.276 114.828 114.554 -0.004 0.000 2.987 137 T HA 0.378 4.705 4.350 -0.038 0.000 0.248 137 T C 0.741 175.490 174.700 0.081 0.000 0.997 137 T CA -0.118 62.001 62.100 0.032 0.000 1.013 137 T CB -0.910 67.830 68.868 -0.214 0.000 1.077 137 T HN 0.551 nan 8.240 nan 0.000 0.483 138 I N 1.391 121.966 120.570 0.007 0.000 2.710 138 I HA 0.278 4.425 4.170 -0.038 0.000 0.286 138 I C 1.672 177.892 176.117 0.172 0.000 1.181 138 I CA -0.791 60.523 61.300 0.023 0.000 1.430 138 I CB 0.582 38.572 38.000 -0.017 0.000 1.367 138 I HN -0.202 nan 8.210 nan 0.000 0.577 139 V N 5.091 125.076 119.914 0.118 0.000 2.439 139 V HA -0.308 3.789 4.120 -0.038 0.000 0.253 139 V C 2.264 178.497 176.094 0.231 0.000 1.074 139 V CA 2.587 65.000 62.300 0.187 0.000 1.076 139 V CB -1.197 30.645 31.823 0.032 0.000 0.664 139 V HN 1.081 nan 8.190 nan 0.000 0.461 140 N N -1.173 117.602 118.700 0.125 0.000 2.398 140 N HA -0.061 4.656 4.740 -0.038 0.000 0.188 140 N C 1.350 176.891 175.510 0.053 0.000 1.122 140 N CA 0.370 53.467 53.050 0.077 0.000 0.866 140 N CB -0.052 38.455 38.487 0.033 0.000 0.970 140 N HN 0.309 nan 8.380 nan 0.000 0.462 141 M N 0.545 120.184 119.600 0.065 0.000 2.549 141 M HA 0.041 4.498 4.480 -0.038 0.000 0.260 141 M C 1.698 178.021 176.300 0.039 0.000 1.076 141 M CA 0.211 55.521 55.300 0.017 0.000 1.090 141 M CB -0.662 31.964 32.600 0.043 0.000 1.418 141 M HN -0.020 nan 8.290 nan 0.000 0.486 142 V N 0.276 120.183 119.914 -0.013 0.000 2.323 142 V HA -0.160 3.938 4.120 -0.038 0.000 0.244 142 V C 2.634 178.747 176.094 0.032 0.000 1.041 142 V CA 1.754 64.035 62.300 -0.031 0.000 1.025 142 V CB -1.203 30.584 31.823 -0.059 0.000 0.656 142 V HN 0.471 nan 8.190 nan 0.000 0.451 143 A N 0.468 123.305 122.820 0.029 0.000 1.969 143 A HA 0.004 4.302 4.320 -0.038 0.000 0.218 143 A C 2.359 179.951 177.584 0.013 0.000 1.169 143 A CA 1.676 53.729 52.037 0.027 0.000 0.635 143 A CB -1.071 17.941 19.000 0.021 0.000 0.810 143 A HN 0.508 nan 8.150 nan 0.000 0.445 144 G N -0.656 108.130 108.800 -0.023 0.000 2.480 144 G HA2 -0.264 3.673 3.960 -0.038 0.000 0.216 144 G HA3 -0.264 3.673 3.960 -0.038 0.000 0.216 144 G C 1.378 176.214 174.900 -0.107 0.000 1.200 144 G CA 1.330 46.373 45.100 -0.095 0.000 0.782 144 G HN 0.696 nan 8.290 nan 0.000 0.554 145 H N -0.126 118.928 119.070 -0.027 0.000 2.387 145 H HA 0.083 4.617 4.556 -0.038 0.000 0.299 145 H C 2.639 177.970 175.328 0.005 0.000 1.090 145 H CA 1.113 57.143 56.048 -0.029 0.000 1.332 145 H CB -0.085 29.643 29.762 -0.057 0.000 1.386 145 H HN 0.231 nan 8.280 nan 0.000 0.516 146 L N 0.048 121.358 121.223 0.145 0.000 2.027 146 L HA -0.192 4.125 4.340 -0.038 0.000 0.206 146 L C 2.758 179.730 176.870 0.170 0.000 1.074 146 L CA 1.675 56.618 54.840 0.171 0.000 0.745 146 L CB -0.585 41.560 42.059 0.144 0.000 0.898 146 L HN 0.524 nan 8.230 nan 0.000 0.433 147 T N -1.423 113.189 114.554 0.096 0.000 2.635 147 T HA -0.259 4.068 4.350 -0.038 0.000 0.267 147 T C 1.740 176.482 174.700 0.070 0.000 1.040 147 T CA 1.698 63.845 62.100 0.077 0.000 1.156 147 T CB -0.847 68.040 68.868 0.032 0.000 0.863 147 T HN 0.220 nan 8.240 nan 0.000 0.430 148 I N 1.295 121.884 120.570 0.033 0.000 2.091 148 I HA -0.234 3.913 4.170 -0.038 0.000 0.239 148 I C 3.027 179.148 176.117 0.007 0.000 1.061 148 I CA 2.059 63.366 61.300 0.012 0.000 1.317 148 I CB -0.566 37.427 38.000 -0.011 0.000 1.031 148 I HN 0.220 nan 8.210 nan 0.000 0.401 149 M N -0.641 118.959 119.600 -0.001 0.000 2.089 149 M HA -0.273 4.184 4.480 -0.038 0.000 0.257 149 M C 1.947 178.107 176.300 -0.233 0.000 1.071 149 M CA 2.234 57.457 55.300 -0.127 0.000 1.096 149 M CB -0.542 31.961 32.600 -0.162 0.000 1.330 149 M HN 0.224 nan 8.290 nan 0.000 0.403 150 Y N -0.577 119.731 120.300 0.013 0.000 2.468 150 Y HA 0.287 4.814 4.550 -0.037 0.000 0.268 150 Y C 1.349 177.255 175.900 0.010 0.000 1.177 150 Y CA 0.197 58.304 58.100 0.011 0.000 1.265 150 Y CB 0.089 38.556 38.460 0.012 0.000 1.103 150 Y HN 0.453 nan 8.280 nan 0.000 0.522 151 G N 1.534 110.396 108.800 0.102 0.000 2.314 151 G HA2 -0.291 3.646 3.960 -0.038 0.000 0.292 151 G HA3 -0.291 3.646 3.960 -0.038 0.000 0.292 151 G C -0.293 174.653 174.900 0.076 0.000 1.059 151 G CA -0.102 45.039 45.100 0.068 0.000 0.982 151 G HN 0.312 nan 8.290 nan 0.000 0.505 152 L N -0.618 120.654 121.223 0.082 0.000 2.290 152 L HA 0.493 4.810 4.340 -0.038 0.000 0.284 152 L C 1.594 178.485 176.870 0.035 0.000 1.078 152 L CA -0.712 54.163 54.840 0.057 0.000 0.815 152 L CB 0.907 42.999 42.059 0.056 0.000 1.162 152 L HN 0.219 nan 8.230 nan 0.000 0.435 153 R N 2.030 122.546 120.500 0.027 0.000 2.476 153 R HA 0.219 4.536 4.340 -0.038 0.000 0.276 153 R C 0.765 177.074 176.300 0.015 0.000 0.941 153 R CA -0.072 56.039 56.100 0.019 0.000 1.088 153 R CB 0.821 31.133 30.300 0.020 0.000 1.216 153 R HN 0.782 nan 8.270 nan 0.000 0.533 154 G N 2.501 111.309 108.800 0.013 0.000 2.516 154 G HA2 0.253 4.190 3.960 -0.038 0.000 0.276 154 G HA3 0.253 4.190 3.960 -0.038 0.000 0.276 154 G C -2.335 172.568 174.900 0.005 0.000 1.390 154 G CA -0.907 44.199 45.100 0.009 0.000 1.050 154 G HN -0.115 nan 8.290 nan 0.000 0.519 155 P HA 0.165 nan 4.420 nan 0.000 0.264 155 P C -0.492 176.806 177.300 -0.004 0.000 1.183 155 P CA 0.427 63.525 63.100 -0.003 0.000 0.763 155 P CB 0.953 32.650 31.700 -0.005 0.000 0.807 156 S N 2.567 118.264 115.700 -0.006 0.000 2.542 156 S HA 0.481 4.929 4.470 -0.038 0.000 0.245 156 S C 0.002 174.598 174.600 -0.008 0.000 1.325 156 S CA -0.536 57.662 58.200 -0.004 0.000 1.176 156 S CB -0.666 62.531 63.200 -0.005 0.000 1.045 156 S HN 0.291 nan 8.310 nan 0.000 0.481 157 I N -0.070 120.496 120.570 -0.006 0.000 3.023 157 I HA 0.842 4.989 4.170 -0.038 0.000 0.312 157 I C -0.335 175.784 176.117 0.003 0.000 1.056 157 I CA -0.880 60.414 61.300 -0.010 0.000 1.033 157 I CB 2.266 40.251 38.000 -0.025 0.000 1.233 157 I HN 0.216 nan 8.210 nan 0.000 0.462 158 S N 2.912 118.613 115.700 0.002 0.000 2.750 158 S HA 0.547 4.994 4.470 -0.038 0.000 0.276 158 S C -0.612 173.997 174.600 0.015 0.000 1.165 158 S CA -0.393 57.819 58.200 0.021 0.000 1.047 158 S CB 0.876 64.098 63.200 0.036 0.000 1.056 158 S HN 0.442 nan 8.310 nan 0.000 0.481 159 I N 2.618 123.206 120.570 0.029 0.000 2.365 159 I HA 0.533 4.680 4.170 -0.038 0.000 0.291 159 I C 0.375 176.529 176.117 0.063 0.000 1.004 159 I CA -0.476 60.845 61.300 0.036 0.000 1.311 159 I CB 1.322 39.359 38.000 0.062 0.000 1.401 159 I HN 0.714 nan 8.210 nan 0.000 0.491 160 A N 4.122 126.972 122.820 0.051 0.000 2.786 160 A HA 0.469 4.766 4.320 -0.038 0.000 0.346 160 A C 0.247 177.871 177.584 0.066 0.000 1.265 160 A CA -0.436 51.627 52.037 0.044 0.000 0.858 160 A CB -0.248 18.761 19.000 0.014 0.000 1.118 160 A HN 0.738 nan 8.150 nan 0.000 0.482 161 T N -0.658 113.961 114.554 0.108 0.000 3.327 161 T HA 0.600 4.927 4.350 -0.038 0.000 0.244 161 T C 0.852 175.596 174.700 0.072 0.000 1.074 161 T CA 0.485 62.668 62.100 0.138 0.000 1.156 161 T CB -0.374 68.685 68.868 0.318 0.000 1.087 161 T HN 2.163 nan 8.240 nan 0.000 0.575 162 A N 0.584 123.423 122.820 0.030 0.000 5.584 162 A HA -0.280 4.017 4.320 -0.038 0.000 0.303 162 A C 1.826 179.373 177.584 -0.060 0.000 1.923 162 A CA 0.905 52.925 52.037 -0.027 0.000 0.717 162 A CB -1.834 17.163 19.000 -0.006 0.000 1.281 162 A HN 0.886 nan 8.150 nan 0.000 0.379 163 C N -0.004 119.236 119.300 -0.101 0.000 2.511 163 C HA 0.216 4.653 4.460 -0.038 0.000 0.277 163 C C 2.395 177.350 174.990 -0.058 0.000 1.451 163 C CA 1.314 60.291 59.018 -0.068 0.000 1.735 163 C CB -1.925 25.812 27.740 -0.005 0.000 1.704 163 C HN 0.763 nan 8.230 nan 0.000 0.571 164 T N -0.313 114.181 114.554 -0.099 0.000 3.060 164 T HA -0.019 4.308 4.350 -0.038 0.000 0.249 164 T C 1.870 176.444 174.700 -0.210 0.000 1.079 164 T CA 0.550 62.511 62.100 -0.231 0.000 1.013 164 T CB -0.030 68.615 68.868 -0.372 0.000 0.975 164 T HN 0.519 nan 8.240 nan 0.000 0.518 165 S N 1.884 117.554 115.700 -0.051 0.000 2.380 165 S HA -0.204 4.243 4.470 -0.038 0.000 0.229 165 S C 2.497 177.114 174.600 0.029 0.000 1.050 165 S CA 1.724 59.945 58.200 0.034 0.000 1.100 165 S CB -1.080 62.139 63.200 0.032 0.000 0.984 165 S HN 0.674 nan 8.310 nan 0.000 0.434 166 G N 1.075 109.872 108.800 -0.004 0.000 2.529 166 G HA2 -0.237 3.700 3.960 -0.038 0.000 0.219 166 G HA3 -0.237 3.700 3.960 -0.038 0.000 0.219 166 G C 1.486 176.384 174.900 -0.004 0.000 1.177 166 G CA 1.322 46.419 45.100 -0.006 0.000 0.773 166 G HN 0.442 nan 8.290 nan 0.000 0.573 167 V N 0.190 120.087 119.914 -0.028 0.000 2.307 167 V HA -0.164 3.933 4.120 -0.038 0.000 0.245 167 V C 2.428 178.568 176.094 0.076 0.000 1.045 167 V CA 2.243 64.546 62.300 0.005 0.000 1.024 167 V CB -0.768 31.048 31.823 -0.011 0.000 0.651 167 V HN 0.569 nan 8.190 nan 0.000 0.449 168 H N -0.132 119.012 119.070 0.124 0.000 2.352 168 H HA -0.148 4.385 4.556 -0.038 0.000 0.299 168 H C 2.369 177.751 175.328 0.090 0.000 1.097 168 H CA 1.492 57.661 56.048 0.202 0.000 1.311 168 H CB 0.058 29.962 29.762 0.237 0.000 1.377 168 H HN 0.404 nan 8.280 nan 0.000 0.504 169 N N 0.686 119.482 118.700 0.160 0.000 2.120 169 N HA -0.129 4.588 4.740 -0.038 0.000 0.188 169 N C 1.966 177.465 175.510 -0.018 0.000 1.024 169 N CA 1.108 54.203 53.050 0.074 0.000 0.852 169 N CB -0.031 38.488 38.487 0.054 0.000 1.003 169 N HN 0.360 nan 8.380 nan 0.000 0.424 170 I N 0.895 121.426 120.570 -0.066 0.000 2.142 170 I HA -0.161 3.986 4.170 -0.038 0.000 0.240 170 I C 2.608 178.527 176.117 -0.330 0.000 1.078 170 I CA 1.210 62.436 61.300 -0.124 0.000 1.343 170 I CB -0.826 37.144 38.000 -0.049 0.000 1.046 170 I HN 0.106 nan 8.210 nan 0.000 0.405 171 G N 0.243 108.635 108.800 -0.680 0.000 2.553 171 G HA2 -0.317 3.620 3.960 -0.038 0.000 0.218 171 G HA3 -0.317 3.620 3.960 -0.038 0.000 0.218 171 G C 1.390 175.655 174.900 -1.058 0.000 1.195 171 G CA 1.311 45.384 45.100 -1.711 0.000 0.779 171 G HN 0.434 nan 8.290 nan 0.000 0.577 172 H N 0.400 119.206 119.070 -0.440 0.000 2.495 172 H HA 0.321 4.854 4.556 -0.039 0.000 0.287 172 H C 2.740 178.000 175.328 -0.113 0.000 1.033 172 H CA 0.832 56.790 56.048 -0.151 0.000 1.307 172 H CB 0.058 29.788 29.762 -0.053 0.000 1.401 172 H HN 0.427 nan 8.280 nan 0.000 0.555 173 A N 0.823 123.608 122.820 -0.058 0.000 1.898 173 A HA -0.094 4.203 4.320 -0.038 0.000 0.216 173 A C 2.489 180.043 177.584 -0.050 0.000 1.181 173 A CA 1.423 53.438 52.037 -0.037 0.000 0.620 173 A CB -0.942 18.035 19.000 -0.039 0.000 0.819 173 A HN 0.459 nan 8.150 nan 0.000 0.442 174 A N -0.325 122.432 122.820 -0.105 0.000 1.873 174 A HA -0.133 4.164 4.320 -0.038 0.000 0.215 174 A C 2.239 179.804 177.584 -0.031 0.000 1.186 174 A CA 1.394 53.386 52.037 -0.074 0.000 0.616 174 A CB -0.464 18.465 19.000 -0.119 0.000 0.823 174 A HN 0.397 nan 8.150 nan 0.000 0.442 175 R N -0.147 120.320 120.500 -0.055 0.000 2.094 175 R HA -0.136 4.181 4.340 -0.038 0.000 0.239 175 R C 2.077 178.424 176.300 0.079 0.000 1.137 175 R CA 1.666 57.782 56.100 0.026 0.000 0.943 175 R CB -1.140 29.170 30.300 0.017 0.000 0.850 175 R HN 0.650 nan 8.270 nan 0.000 0.433 176 I N 0.741 121.344 120.570 0.055 0.000 2.113 176 I HA -0.354 3.793 4.170 -0.038 0.000 0.242 176 I C 2.499 178.673 176.117 0.096 0.000 1.064 176 I CA 1.624 62.961 61.300 0.062 0.000 1.320 176 I CB -0.417 37.599 38.000 0.027 0.000 1.028 176 I HN 0.107 nan 8.210 nan 0.000 0.406 177 I N 0.632 121.235 120.570 0.054 0.000 2.127 177 I HA -0.331 3.816 4.170 -0.038 0.000 0.241 177 I C 2.843 179.004 176.117 0.072 0.000 1.075 177 I CA 1.536 62.864 61.300 0.047 0.000 1.334 177 I CB -0.543 37.466 38.000 0.015 0.000 1.040 177 I HN 0.230 nan 8.210 nan 0.000 0.405 178 A N 0.043 122.907 122.820 0.073 0.000 1.927 178 A HA -0.331 3.966 4.320 -0.038 0.000 0.220 178 A C 2.312 179.953 177.584 0.095 0.000 1.185 178 A CA 2.034 54.115 52.037 0.073 0.000 0.639 178 A CB -1.290 17.751 19.000 0.068 0.000 0.820 178 A HN 0.571 nan 8.150 nan 0.000 0.451 179 Y N -0.454 119.856 120.300 0.017 0.000 2.274 179 Y HA 0.107 4.660 4.550 0.006 0.000 0.290 179 Y C 1.779 177.689 175.900 0.017 0.000 1.145 179 Y CA 1.855 59.966 58.100 0.019 0.000 1.203 179 Y CB -0.034 38.440 38.460 0.024 0.000 0.984 179 Y HN 0.544 nan 8.280 nan 0.000 0.533 180 G N -1.093 107.804 108.800 0.162 0.000 2.192 180 G HA2 -0.227 3.710 3.960 -0.038 0.000 0.193 180 G HA3 -0.227 3.710 3.960 -0.038 0.000 0.193 180 G C 0.680 175.665 174.900 0.141 0.000 0.999 180 G CA 0.324 45.480 45.100 0.093 0.000 0.659 180 G HN 0.383 nan 8.290 nan 0.000 0.503 181 D N 0.636 121.159 120.400 0.204 0.000 2.277 181 D HA 0.439 5.057 4.640 -0.038 0.000 0.208 181 D C 1.359 177.699 176.300 0.066 0.000 0.962 181 D CA 1.619 55.698 54.000 0.132 0.000 0.865 181 D CB 0.438 41.297 40.800 0.098 0.000 0.939 181 D HN 1.024 nan 8.370 nan 0.000 0.510 182 A N -0.285 122.566 122.820 0.053 0.000 2.606 182 A HA 0.443 4.740 4.320 -0.038 0.000 0.293 182 A C -0.382 177.194 177.584 -0.013 0.000 1.082 182 A CA -0.613 51.431 52.037 0.011 0.000 0.685 182 A CB 1.393 20.392 19.000 -0.001 0.000 1.284 182 A HN -0.249 nan 8.150 nan 0.000 0.408 183 D N -0.673 119.685 120.400 -0.071 0.000 2.463 183 D HA 0.246 4.863 4.640 -0.038 0.000 0.237 183 D C 0.034 176.189 176.300 -0.242 0.000 1.013 183 D CA 1.208 55.112 54.000 -0.161 0.000 0.910 183 D CB 0.932 41.585 40.800 -0.246 0.000 1.080 183 D HN 0.249 nan 8.370 nan 0.000 0.498 184 V N 2.022 121.810 119.914 -0.210 0.000 2.656 184 V HA 0.455 4.552 4.120 -0.038 0.000 0.307 184 V C -0.465 175.577 176.094 -0.087 0.000 1.051 184 V CA -0.570 61.632 62.300 -0.164 0.000 0.893 184 V CB 2.546 34.259 31.823 -0.184 0.000 0.999 184 V HN -0.017 nan 8.190 nan 0.000 0.426 185 M N 3.961 123.523 119.600 -0.063 0.000 2.327 185 M HA 0.486 4.943 4.480 -0.038 0.000 0.298 185 M C -0.944 175.330 176.300 -0.043 0.000 1.065 185 M CA -0.563 54.712 55.300 -0.043 0.000 0.916 185 M CB 1.992 34.575 32.600 -0.029 0.000 1.630 185 M HN 0.364 nan 8.290 nan 0.000 0.442 186 V N 2.815 122.704 119.914 -0.042 0.000 2.408 186 V HA 0.782 4.879 4.120 -0.038 0.000 0.267 186 V C 0.311 176.389 176.094 -0.026 0.000 1.047 186 V CA -0.525 61.749 62.300 -0.044 0.000 0.937 186 V CB 0.636 32.427 31.823 -0.053 0.000 0.999 186 V HN 0.929 nan 8.190 nan 0.000 0.472 187 A N 3.731 126.535 122.820 -0.026 0.000 2.454 187 A HA 1.064 5.361 4.320 -0.038 0.000 0.302 187 A C 0.128 177.701 177.584 -0.018 0.000 1.079 187 A CA 0.045 52.072 52.037 -0.016 0.000 0.731 187 A CB 2.153 21.141 19.000 -0.020 0.000 1.299 187 A HN 1.522 nan 8.150 nan 0.000 0.413 188 G N -0.894 107.904 108.800 -0.004 0.000 2.367 188 G HA2 0.637 4.574 3.960 -0.038 0.000 0.272 188 G HA3 0.637 4.574 3.960 -0.038 0.000 0.272 188 G C -0.370 174.541 174.900 0.018 0.000 1.271 188 G CA 0.383 45.479 45.100 -0.007 0.000 0.893 188 G HN 2.001 nan 8.290 nan 0.000 0.485 189 G N -1.458 107.355 108.800 0.022 0.000 2.690 189 G HA2 0.955 4.892 3.960 -0.038 0.000 0.291 189 G HA3 0.955 4.892 3.960 -0.038 0.000 0.291 189 G C -0.961 173.988 174.900 0.081 0.000 1.403 189 G CA 0.472 45.606 45.100 0.057 0.000 0.864 189 G HN 1.987 nan 8.290 nan 0.000 0.480 190 A N 0.119 123.027 122.820 0.147 0.000 2.449 190 A HA 0.905 5.202 4.320 -0.038 0.000 0.302 190 A C -0.992 176.745 177.584 0.254 0.000 1.048 190 A CA -0.558 51.600 52.037 0.202 0.000 0.708 190 A CB 2.383 21.507 19.000 0.207 0.000 1.274 190 A HN 0.798 nan 8.150 nan 0.000 0.410 191 E N 0.532 120.862 120.200 0.217 0.000 2.366 191 E HA 0.614 4.941 4.350 -0.038 0.000 0.278 191 E C -1.342 175.350 176.600 0.153 0.000 0.923 191 E CA -0.478 56.002 56.400 0.134 0.000 0.761 191 E CB 1.552 31.285 29.700 0.055 0.000 1.231 191 E HN 0.336 nan 8.360 nan 0.000 0.443 192 K N 3.009 123.451 120.400 0.069 0.000 3.088 192 K HA 0.432 4.729 4.320 -0.038 0.000 0.193 192 K C -1.186 175.432 176.600 0.030 0.000 1.176 192 K CA 0.069 56.384 56.287 0.048 0.000 0.907 192 K CB 0.839 33.270 32.500 -0.114 0.000 1.139 192 K HN 0.512 nan 8.250 nan 0.000 0.597 193 A N 0.701 123.561 122.820 0.067 0.000 2.387 193 A HA 0.050 4.347 4.320 -0.038 0.000 0.234 193 A C 0.687 178.352 177.584 0.135 0.000 1.253 193 A CA 0.169 52.254 52.037 0.080 0.000 0.894 193 A CB 0.018 19.085 19.000 0.111 0.000 0.963 193 A HN 0.405 nan 8.150 nan 0.000 0.508 194 S N 1.441 117.242 115.700 0.170 0.000 4.117 194 S HA 0.318 4.765 4.470 -0.038 0.000 0.191 194 S C 0.364 175.183 174.600 0.365 0.000 1.308 194 S CA 0.319 58.673 58.200 0.256 0.000 0.906 194 S CB -1.325 62.044 63.200 0.282 0.000 1.565 194 S HN 0.675 nan 8.310 nan 0.000 0.439 195 T N -1.668 112.997 114.554 0.185 0.000 2.901 195 T HA 0.614 4.941 4.350 -0.038 0.000 0.293 195 T C -2.462 172.027 174.700 -0.351 0.000 1.084 195 T CA -2.110 59.973 62.100 -0.030 0.000 1.008 195 T CB 1.486 70.334 68.868 -0.033 0.000 1.170 195 T HN -0.035 nan 8.240 nan 0.000 0.509 196 P HA -0.134 nan 4.420 nan 0.000 0.216 196 P C 1.633 178.851 177.300 -0.136 0.000 1.167 196 P CA 0.759 63.429 63.100 -0.716 0.000 0.914 196 P CB -0.037 31.324 31.700 -0.565 0.000 0.793 197 L N -0.988 120.174 121.223 -0.102 0.000 2.131 197 L HA -0.028 4.289 4.340 -0.038 0.000 0.210 197 L C 2.328 179.185 176.870 -0.022 0.000 1.092 197 L CA 2.207 57.023 54.840 -0.040 0.000 0.759 197 L CB -1.550 40.475 42.059 -0.057 0.000 0.903 197 L HN -0.016 nan 8.230 nan 0.000 0.435 198 G N -2.084 106.716 108.800 0.000 0.000 2.408 198 G HA2 -0.096 3.842 3.960 -0.038 0.000 0.215 198 G HA3 -0.096 3.842 3.960 -0.038 0.000 0.215 198 G C 1.529 176.542 174.900 0.188 0.000 1.156 198 G CA 0.774 45.915 45.100 0.069 0.000 0.793 198 G HN 0.250 nan 8.290 nan 0.000 0.535 199 V N 1.463 121.478 119.914 0.167 0.000 2.283 199 V HA 0.015 4.112 4.120 -0.038 0.000 0.243 199 V C 3.151 179.398 176.094 0.254 0.000 1.039 199 V CA 1.971 64.401 62.300 0.216 0.000 1.016 199 V CB -0.996 30.953 31.823 0.210 0.000 0.650 199 V HN 0.397 nan 8.190 nan 0.000 0.449 200 G N 0.272 109.262 108.800 0.317 0.000 2.514 200 G HA2 -0.243 3.694 3.960 -0.038 0.000 0.217 200 G HA3 -0.243 3.694 3.960 -0.038 0.000 0.217 200 G C 1.680 176.633 174.900 0.088 0.000 1.198 200 G CA 1.182 46.415 45.100 0.222 0.000 0.780 200 G HN 0.592 nan 8.290 nan 0.000 0.565 201 G N 0.301 109.118 108.800 0.029 0.000 2.513 201 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.219 201 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.219 201 G C 1.703 176.569 174.900 -0.058 0.000 1.160 201 G CA 0.948 46.008 45.100 -0.067 0.000 0.767 201 G HN 0.412 nan 8.290 nan 0.000 0.571 202 F N 1.368 121.352 119.950 0.057 0.000 2.325 202 F HA 0.102 4.605 4.527 -0.039 0.000 0.299 202 F C 2.868 178.667 175.800 -0.001 0.000 1.090 202 F CA 0.525 58.556 58.000 0.053 0.000 1.392 202 F CB -0.060 38.946 39.000 0.010 0.000 1.053 202 F HN 0.217 nan 8.300 nan 0.000 0.521 203 G N -0.130 108.766 108.800 0.160 0.000 2.421 203 G HA2 -0.254 3.683 3.960 -0.038 0.000 0.216 203 G HA3 -0.254 3.683 3.960 -0.038 0.000 0.216 203 G C 1.912 176.846 174.900 0.057 0.000 1.171 203 G CA 0.782 45.928 45.100 0.077 0.000 0.775 203 G HN 0.408 nan 8.290 nan 0.000 0.543 204 A N 1.125 123.972 122.820 0.045 0.000 1.948 204 A HA 0.153 4.450 4.320 -0.038 0.000 0.220 204 A C 2.696 180.305 177.584 0.041 0.000 1.177 204 A CA 2.438 54.488 52.037 0.021 0.000 0.636 204 A CB -0.668 18.331 19.000 -0.001 0.000 0.815 204 A HN 0.906 nan 8.150 nan 0.000 0.449 205 A N -2.216 120.653 122.820 0.082 0.000 2.169 205 A HA 0.240 4.537 4.320 -0.038 0.000 0.212 205 A C 1.222 178.872 177.584 0.110 0.000 1.153 205 A CA 0.723 52.827 52.037 0.111 0.000 0.756 205 A CB -0.240 18.880 19.000 0.201 0.000 0.813 205 A HN 0.505 nan 8.150 nan 0.000 0.471 206 R N -3.107 117.445 120.500 0.087 0.000 3.654 206 R HA -0.215 4.103 4.340 -0.038 0.000 0.302 206 R C 0.834 177.171 176.300 0.062 0.000 1.166 206 R CA 0.480 56.614 56.100 0.057 0.000 0.810 206 R CB -2.149 28.178 30.300 0.045 0.000 1.323 206 R HN 0.664 nan 8.270 nan 0.000 0.478 207 A N 0.017 122.885 122.820 0.081 0.000 2.267 207 A HA 0.294 4.591 4.320 -0.038 0.000 0.213 207 A C 0.796 178.231 177.584 -0.248 0.000 1.192 207 A CA 0.146 52.223 52.037 0.066 0.000 0.851 207 A CB 0.521 19.715 19.000 0.323 0.000 0.881 207 A HN 0.168 nan 8.150 nan 0.000 0.494 208 L N -0.070 120.982 121.223 -0.285 0.000 2.344 208 L HA 0.401 4.718 4.340 -0.038 0.000 0.272 208 L C 0.754 177.495 176.870 -0.215 0.000 1.035 208 L CA -0.644 53.925 54.840 -0.453 0.000 0.807 208 L CB 1.802 43.605 42.059 -0.426 0.000 1.237 208 L HN 0.187 nan 8.230 nan 0.000 0.442 209 S N 0.258 115.856 115.700 -0.171 0.000 2.584 209 S HA 0.107 4.554 4.470 -0.038 0.000 0.270 209 S C 0.547 175.181 174.600 0.057 0.000 1.346 209 S CA -0.046 58.158 58.200 0.008 0.000 1.018 209 S CB 0.780 64.056 63.200 0.126 0.000 0.899 209 S HN 0.695 nan 8.310 nan 0.000 0.542 210 T N 2.362 116.995 114.554 0.133 0.000 3.170 210 T HA 0.256 4.583 4.350 -0.038 0.000 0.288 210 T C 0.551 175.383 174.700 0.219 0.000 0.992 210 T CA -0.362 61.826 62.100 0.146 0.000 0.909 210 T CB -0.116 68.791 68.868 0.065 0.000 1.133 210 T HN 0.600 nan 8.240 nan 0.000 0.530 211 R N 2.300 122.948 120.500 0.246 0.000 4.113 211 R HA 0.124 4.442 4.340 -0.038 0.000 0.179 211 R C 0.625 176.929 176.300 0.007 0.000 1.781 211 R CA -0.033 56.123 56.100 0.092 0.000 1.402 211 R CB -0.303 30.002 30.300 0.007 0.000 1.375 211 R HN 0.181 nan 8.270 nan 0.000 0.786 212 N N 1.266 120.044 118.700 0.131 0.000 2.512 212 N HA -0.150 4.567 4.740 -0.038 0.000 0.183 212 N C 0.660 176.145 175.510 -0.040 0.000 1.073 212 N CA 0.875 53.980 53.050 0.090 0.000 0.911 212 N CB 0.154 38.749 38.487 0.180 0.000 0.964 212 N HN 0.631 nan 8.380 nan 0.000 0.447 213 D N -0.425 119.948 120.400 -0.045 0.000 2.289 213 D HA -0.085 4.532 4.640 -0.038 0.000 0.207 213 D C 0.168 176.414 176.300 -0.090 0.000 0.966 213 D CA 0.446 54.416 54.000 -0.050 0.000 0.868 213 D CB -0.249 40.536 40.800 -0.025 0.000 0.943 213 D HN 0.170 nan 8.370 nan 0.000 0.514 214 N N 0.145 118.757 118.700 -0.147 0.000 2.722 214 N HA 0.171 4.889 4.740 -0.038 0.000 0.242 214 N C -2.348 172.978 175.510 -0.306 0.000 1.398 214 N CA -1.255 51.693 53.050 -0.171 0.000 0.755 214 N CB 1.671 40.092 38.487 -0.110 0.000 1.268 214 N HN -0.308 nan 8.380 nan 0.000 0.522 215 P HA -0.175 nan 4.420 nan 0.000 0.216 215 P C 0.700 177.717 177.300 -0.471 0.000 1.153 215 P CA 1.405 64.042 63.100 -0.772 0.000 0.858 215 P CB 0.289 31.656 31.700 -0.554 0.000 0.789 216 Q N -1.294 118.360 119.800 -0.242 0.000 2.488 216 Q HA 0.106 4.423 4.340 -0.038 0.000 0.211 216 Q C 1.744 177.682 176.000 -0.104 0.000 0.967 216 Q CA 1.202 56.925 55.803 -0.133 0.000 0.926 216 Q CB -0.620 28.067 28.738 -0.085 0.000 0.992 216 Q HN 0.216 nan 8.270 nan 0.000 0.506 217 A N -0.466 122.277 122.820 -0.129 0.000 2.382 217 A HA 0.510 4.807 4.320 -0.038 0.000 0.228 217 A C 1.916 179.459 177.584 -0.069 0.000 1.217 217 A CA 0.497 52.489 52.037 -0.075 0.000 0.923 217 A CB -0.071 18.891 19.000 -0.063 0.000 0.979 217 A HN 0.273 nan 8.150 nan 0.000 0.515 218 A N -0.016 122.733 122.820 -0.118 0.000 1.873 218 A HA -0.055 4.242 4.320 -0.038 0.000 0.218 218 A C 1.672 179.271 177.584 0.025 0.000 1.193 218 A CA 1.642 53.652 52.037 -0.045 0.000 0.629 218 A CB -0.815 18.150 19.000 -0.058 0.000 0.826 218 A HN 0.535 nan 8.150 nan 0.000 0.447 219 S N 0.649 116.365 115.700 0.026 0.000 2.414 219 S HA 0.379 4.826 4.470 -0.038 0.000 0.290 219 S C 0.190 174.777 174.600 -0.021 0.000 1.160 219 S CA -0.500 57.711 58.200 0.017 0.000 1.069 219 S CB -0.310 62.908 63.200 0.029 0.000 1.012 219 S HN 0.476 nan 8.310 nan 0.000 0.510 220 R N 3.853 124.328 120.500 -0.041 0.000 2.687 220 R HA 0.334 4.652 4.340 -0.038 0.000 0.264 220 R C -3.173 173.066 176.300 -0.102 0.000 1.715 220 R CA -1.786 54.285 56.100 -0.049 0.000 1.633 220 R CB 0.304 30.596 30.300 -0.014 0.000 1.353 220 R HN 0.286 nan 8.270 nan 0.000 0.653 221 P HA -0.177 nan 4.420 nan 0.000 0.258 221 P C 0.170 177.317 177.300 -0.253 0.000 1.172 221 P CA 0.658 63.494 63.100 -0.439 0.000 0.762 221 P CB 0.168 31.481 31.700 -0.645 0.000 0.764 222 W N -0.760 120.406 121.300 -0.223 0.000 1.628 222 W HA -0.200 4.437 4.660 -0.039 0.000 0.245 222 W C 0.392 176.841 176.519 -0.117 0.000 0.995 222 W CA 0.905 58.103 57.345 -0.244 0.000 0.424 222 W CB -2.044 27.045 29.460 -0.618 0.000 2.004 222 W HN 0.376 nan 8.180 nan 0.000 1.271 223 D N 1.396 121.844 120.400 0.080 0.000 2.400 223 D HA 0.141 4.759 4.640 -0.038 0.000 0.238 223 D C 1.617 177.955 176.300 0.064 0.000 1.157 223 D CA 1.310 55.353 54.000 0.072 0.000 0.889 223 D CB 0.833 41.658 40.800 0.041 0.000 1.199 223 D HN 0.185 nan 8.370 nan 0.000 0.436 224 K N 1.098 121.539 120.400 0.068 0.000 2.283 224 K HA -0.111 4.186 4.320 -0.038 0.000 0.202 224 K C 0.571 177.197 176.600 0.042 0.000 1.048 224 K CA 1.258 57.581 56.287 0.059 0.000 0.948 224 K CB 0.053 32.588 32.500 0.058 0.000 0.742 224 K HN 0.445 nan 8.250 nan 0.000 0.458 225 E N 1.131 121.352 120.200 0.035 0.000 2.437 225 E HA 0.111 4.438 4.350 -0.038 0.000 0.195 225 E C -0.611 176.001 176.600 0.020 0.000 1.029 225 E CA -0.453 55.963 56.400 0.027 0.000 0.948 225 E CB 0.398 30.113 29.700 0.025 0.000 1.082 225 E HN 0.200 nan 8.360 nan 0.000 0.456 226 R N 2.061 122.570 120.500 0.014 0.000 2.640 226 R HA -0.045 4.272 4.340 -0.038 0.000 0.270 226 R C 0.487 176.794 176.300 0.012 0.000 1.024 226 R CA 0.807 56.907 56.100 0.001 0.000 1.085 226 R CB 0.303 30.591 30.300 -0.020 0.000 0.963 226 R HN 0.236 nan 8.270 nan 0.000 0.426 227 D N 0.839 121.248 120.400 0.016 0.000 2.562 227 D HA 0.173 4.790 4.640 -0.038 0.000 0.246 227 D C 0.244 176.550 176.300 0.011 0.000 1.347 227 D CA -0.036 53.976 54.000 0.020 0.000 0.800 227 D CB 0.856 41.672 40.800 0.027 0.000 1.111 227 D HN 0.659 nan 8.370 nan 0.000 0.508 228 G N 0.548 109.353 108.800 0.008 0.000 2.333 228 G HA2 0.302 4.239 3.960 -0.038 0.000 0.330 228 G HA3 0.302 4.239 3.960 -0.038 0.000 0.330 228 G C -0.709 174.185 174.900 -0.010 0.000 1.465 228 G CA -0.732 44.358 45.100 -0.017 0.000 0.996 228 G HN 0.204 nan 8.290 nan 0.000 0.655 229 F N -0.142 119.782 119.950 -0.043 0.000 2.399 229 F HA 0.787 5.292 4.527 -0.037 0.000 0.313 229 F C 0.153 175.923 175.800 -0.051 0.000 1.202 229 F CA -1.234 56.727 58.000 -0.064 0.000 1.192 229 F CB 0.940 39.901 39.000 -0.064 0.000 1.256 229 F HN 0.363 nan 8.300 nan 0.000 0.558 230 V N 3.763 123.804 119.914 0.212 0.000 2.409 230 V HA 0.246 4.343 4.120 -0.038 0.000 0.291 230 V C -0.337 175.891 176.094 0.223 0.000 1.020 230 V CA -0.903 61.472 62.300 0.125 0.000 0.848 230 V CB 1.193 33.145 31.823 0.215 0.000 0.990 230 V HN 0.769 nan 8.190 nan 0.000 0.430 231 L N 4.639 125.911 121.223 0.082 0.000 2.416 231 L HA 0.728 5.045 4.340 -0.038 0.000 0.272 231 L C 0.535 177.480 176.870 0.125 0.000 1.161 231 L CA 0.568 55.484 54.840 0.126 0.000 0.845 231 L CB 0.716 42.791 42.059 0.027 0.000 1.119 231 L HN 0.789 nan 8.230 nan 0.000 0.464 232 G N 4.003 112.880 108.800 0.128 0.000 2.719 232 G HA2 0.525 4.463 3.960 -0.038 0.000 0.298 232 G HA3 0.525 4.463 3.960 -0.038 0.000 0.298 232 G C -1.484 173.483 174.900 0.112 0.000 1.411 232 G CA -0.626 44.545 45.100 0.118 0.000 0.991 232 G HN 0.552 nan 8.290 nan 0.000 0.509 233 D N -0.254 120.218 120.400 0.119 0.000 2.277 233 D HA 0.780 5.397 4.640 -0.038 0.000 0.250 233 D C 0.684 177.044 176.300 0.101 0.000 1.032 233 D CA 0.503 54.596 54.000 0.155 0.000 0.947 233 D CB 2.087 43.035 40.800 0.247 0.000 1.159 233 D HN 0.962 nan 8.370 nan 0.000 0.460 234 G N -1.278 107.608 108.800 0.143 0.000 2.345 234 G HA2 0.585 4.522 3.960 -0.038 0.000 0.285 234 G HA3 0.585 4.522 3.960 -0.038 0.000 0.285 234 G C -2.026 172.917 174.900 0.072 0.000 1.297 234 G CA -0.103 44.992 45.100 -0.008 0.000 0.875 234 G HN 0.748 nan 8.290 nan 0.000 0.506 235 A N -1.523 121.291 122.820 -0.010 0.000 2.577 235 A HA 0.957 5.254 4.320 -0.038 0.000 0.297 235 A C -0.322 177.247 177.584 -0.026 0.000 1.060 235 A CA 0.421 52.470 52.037 0.021 0.000 0.697 235 A CB 1.536 20.574 19.000 0.065 0.000 1.281 235 A HN 2.419 nan 8.150 nan 0.000 0.402 236 G N 1.565 110.345 108.800 -0.035 0.000 2.723 236 G HA2 0.587 4.524 3.960 -0.038 0.000 0.295 236 G HA3 0.587 4.524 3.960 -0.038 0.000 0.295 236 G C -0.892 173.969 174.900 -0.065 0.000 1.464 236 G CA -0.432 44.623 45.100 -0.075 0.000 1.012 236 G HN 0.465 nan 8.290 nan 0.000 0.522 237 M N 2.462 122.021 119.600 -0.068 0.000 2.456 237 M HA 0.537 4.994 4.480 -0.038 0.000 0.324 237 M C -0.719 175.527 176.300 -0.091 0.000 1.124 237 M CA -0.705 54.559 55.300 -0.060 0.000 0.959 237 M CB 1.888 34.466 32.600 -0.037 0.000 1.692 237 M HN 0.214 nan 8.290 nan 0.000 0.444 238 L N 2.230 123.405 121.223 -0.080 0.000 2.354 238 L HA 0.695 5.013 4.340 -0.038 0.000 0.269 238 L C -0.657 176.178 176.870 -0.058 0.000 1.005 238 L CA -1.050 53.737 54.840 -0.088 0.000 0.819 238 L CB 2.345 44.362 42.059 -0.069 0.000 1.311 238 L HN 0.338 nan 8.230 nan 0.000 0.423 239 V N 3.992 123.877 119.914 -0.048 0.000 2.347 239 V HA 0.403 4.500 4.120 -0.038 0.000 0.280 239 V C 0.047 176.141 176.094 -0.002 0.000 1.021 239 V CA -0.368 61.912 62.300 -0.032 0.000 0.847 239 V CB 1.683 33.487 31.823 -0.031 0.000 0.990 239 V HN 0.472 nan 8.190 nan 0.000 0.444 240 L N 5.694 126.913 121.223 -0.007 0.000 2.322 240 L HA 0.771 5.088 4.340 -0.038 0.000 0.279 240 L C 0.032 176.897 176.870 -0.008 0.000 1.036 240 L CA -0.163 54.685 54.840 0.014 0.000 0.807 240 L CB 1.585 43.650 42.059 0.010 0.000 1.226 240 L HN 0.840 nan 8.230 nan 0.000 0.433 241 E N 1.730 121.937 120.200 0.011 0.000 2.392 241 E HA 0.264 4.591 4.350 -0.038 0.000 0.279 241 E C -1.454 175.163 176.600 0.028 0.000 0.964 241 E CA -0.918 55.465 56.400 -0.027 0.000 0.777 241 E CB 1.751 31.415 29.700 -0.060 0.000 1.249 241 E HN 0.423 nan 8.360 nan 0.000 0.449 242 E N 2.303 122.510 120.200 0.012 0.000 2.384 242 E HA -0.050 4.277 4.350 -0.038 0.000 0.266 242 E C -0.085 176.605 176.600 0.151 0.000 1.012 242 E CA 0.103 56.556 56.400 0.089 0.000 0.901 242 E CB 0.445 30.190 29.700 0.075 0.000 0.967 242 E HN 0.701 nan 8.360 nan 0.000 0.435 243 Y N 5.428 125.762 120.300 0.057 0.000 1.977 243 Y HA -0.353 4.174 4.550 -0.039 0.000 0.264 243 Y C 1.858 177.798 175.900 0.067 0.000 1.167 243 Y CA 2.634 60.769 58.100 0.057 0.000 1.102 243 Y CB 0.049 38.535 38.460 0.043 0.000 0.948 243 Y HN 0.614 nan 8.280 nan 0.000 0.489 244 E N -0.703 119.571 120.200 0.123 0.000 2.086 244 E HA -0.313 4.014 4.350 -0.038 0.000 0.200 244 E C 2.297 178.889 176.600 -0.013 0.000 1.012 244 E CA 1.759 58.172 56.400 0.022 0.000 0.812 244 E CB -1.029 28.730 29.700 0.099 0.000 0.743 244 E HN 0.676 nan 8.360 nan 0.000 0.453 245 H N 0.655 119.704 119.070 -0.036 0.000 2.319 245 H HA -0.085 4.447 4.556 -0.039 0.000 0.299 245 H C 1.901 177.185 175.328 -0.073 0.000 1.092 245 H CA 2.029 58.055 56.048 -0.037 0.000 1.302 245 H CB -0.008 29.748 29.762 -0.010 0.000 1.373 245 H HN 0.138 nan 8.280 nan 0.000 0.497 246 A N 1.336 124.220 122.820 0.107 0.000 1.902 246 A HA -0.142 4.155 4.320 -0.038 0.000 0.217 246 A C 2.568 180.066 177.584 -0.143 0.000 1.181 246 A CA 1.445 53.483 52.037 0.002 0.000 0.623 246 A CB -0.413 18.569 19.000 -0.030 0.000 0.818 246 A HN 0.383 nan 8.150 nan 0.000 0.443 247 K N -0.417 119.814 120.400 -0.283 0.000 1.991 247 K HA -0.213 4.084 4.320 -0.038 0.000 0.212 247 K C 2.246 178.742 176.600 -0.174 0.000 1.049 247 K CA 1.932 58.034 56.287 -0.307 0.000 0.932 247 K CB -0.225 32.024 32.500 -0.419 0.000 0.717 247 K HN 0.464 nan 8.250 nan 0.000 0.441 248 K N 1.355 121.664 120.400 -0.152 0.000 2.160 248 K HA -0.198 4.099 4.320 -0.038 0.000 0.206 248 K C 1.896 178.421 176.600 -0.124 0.000 1.047 248 K CA 1.745 57.955 56.287 -0.128 0.000 0.930 248 K CB -0.021 32.394 32.500 -0.141 0.000 0.720 248 K HN 0.168 nan 8.250 nan 0.000 0.450 249 R N -0.842 119.578 120.500 -0.134 0.000 2.297 249 R HA 0.170 4.487 4.340 -0.038 0.000 0.197 249 R C 0.529 176.786 176.300 -0.071 0.000 0.943 249 R CA 0.532 56.572 56.100 -0.101 0.000 1.038 249 R CB -0.127 30.117 30.300 -0.093 0.000 0.957 249 R HN 0.150 nan 8.270 nan 0.000 0.484 250 G N 0.938 109.689 108.800 -0.081 0.000 2.392 250 G HA2 -0.182 3.755 3.960 -0.038 0.000 0.290 250 G HA3 -0.182 3.755 3.960 -0.038 0.000 0.290 250 G C -0.078 174.785 174.900 -0.062 0.000 1.032 250 G CA 0.084 45.141 45.100 -0.072 0.000 1.269 250 G HN 0.659 nan 8.290 nan 0.000 0.511 251 A N 1.218 123.997 122.820 -0.068 0.000 2.306 251 A HA 0.748 5.045 4.320 -0.038 0.000 0.314 251 A C 0.775 178.310 177.584 -0.081 0.000 1.164 251 A CA -0.524 51.480 52.037 -0.054 0.000 0.822 251 A CB 0.700 19.685 19.000 -0.025 0.000 1.130 251 A HN 0.554 nan 8.150 nan 0.000 0.496 252 K N 2.188 122.525 120.400 -0.104 0.000 2.367 252 K HA 0.036 4.333 4.320 -0.038 0.000 0.275 252 K C -0.758 175.712 176.600 -0.215 0.000 1.125 252 K CA 0.657 56.821 56.287 -0.205 0.000 1.133 252 K CB -0.273 32.060 32.500 -0.278 0.000 0.875 252 K HN 0.568 nan 8.250 nan 0.000 0.467 253 I N 5.676 126.145 120.570 -0.169 0.000 2.291 253 I HA 0.006 4.153 4.170 -0.038 0.000 0.290 253 I C 0.506 176.570 176.117 -0.088 0.000 1.050 253 I CA -0.379 60.883 61.300 -0.063 0.000 1.245 253 I CB 0.524 38.536 38.000 0.019 0.000 1.405 253 I HN 0.672 nan 8.210 nan 0.000 0.478 254 Y N 5.276 125.578 120.300 0.002 0.000 2.220 254 Y HA 0.126 4.652 4.550 -0.040 0.000 0.291 254 Y C 1.313 177.212 175.900 -0.002 0.000 1.129 254 Y CA 0.912 58.997 58.100 -0.024 0.000 1.161 254 Y CB 0.190 38.609 38.460 -0.068 0.000 0.997 254 Y HN 0.686 nan 8.280 nan 0.000 0.522 255 A N -0.951 121.994 122.820 0.208 0.000 2.483 255 A HA 0.434 4.731 4.320 -0.038 0.000 0.294 255 A C -1.576 176.147 177.584 0.231 0.000 1.077 255 A CA -0.851 51.302 52.037 0.194 0.000 0.633 255 A CB 0.759 19.877 19.000 0.197 0.000 1.318 255 A HN 0.015 nan 8.150 nan 0.000 0.455 256 E N 0.224 120.568 120.200 0.240 0.000 2.187 256 E HA 0.481 4.808 4.350 -0.038 0.000 0.268 256 E C -1.569 175.143 176.600 0.187 0.000 0.896 256 E CA -0.814 55.703 56.400 0.195 0.000 0.766 256 E CB 1.445 31.215 29.700 0.117 0.000 1.142 256 E HN 0.542 nan 8.360 nan 0.000 0.408 257 L N 6.720 128.004 121.223 0.102 0.000 2.342 257 L HA 0.115 4.432 4.340 -0.038 0.000 0.285 257 L C 0.379 177.193 176.870 -0.094 0.000 1.095 257 L CA 0.411 55.174 54.840 -0.129 0.000 0.843 257 L CB 0.807 42.798 42.059 -0.113 0.000 1.201 257 L HN 0.564 nan 8.230 nan 0.000 0.445 258 V N 2.312 122.160 119.914 -0.110 0.000 3.605 258 V HA 0.704 4.801 4.120 -0.038 0.000 0.284 258 V C 0.554 176.617 176.094 -0.051 0.000 1.386 258 V CA 0.539 62.821 62.300 -0.030 0.000 1.053 258 V CB 0.223 32.081 31.823 0.059 0.000 0.857 258 V HN 0.746 nan 8.190 nan 0.000 0.436 259 G N 0.039 108.784 108.800 -0.090 0.000 2.759 259 G HA2 0.592 4.529 3.960 -0.038 0.000 0.297 259 G HA3 0.592 4.529 3.960 -0.038 0.000 0.297 259 G C -2.156 172.764 174.900 0.033 0.000 1.434 259 G CA -0.553 44.523 45.100 -0.041 0.000 0.980 259 G HN 0.349 nan 8.290 nan 0.000 0.531 260 F N 1.700 121.579 119.950 -0.118 0.000 2.653 260 F HA 0.725 5.225 4.527 -0.045 0.000 0.327 260 F C -0.215 175.548 175.800 -0.062 0.000 1.195 260 F CA -1.019 56.919 58.000 -0.103 0.000 0.993 260 F CB 1.846 40.766 39.000 -0.133 0.000 1.259 260 F HN 0.781 nan 8.300 nan 0.000 0.478 261 G N 6.195 114.749 108.800 -0.411 0.000 2.513 261 G HA2 0.652 4.589 3.960 -0.038 0.000 0.317 261 G HA3 0.652 4.589 3.960 -0.038 0.000 0.317 261 G C -1.582 173.058 174.900 -0.434 0.000 1.277 261 G CA -0.851 43.992 45.100 -0.428 0.000 0.955 261 G HN 0.587 nan 8.290 nan 0.000 0.484 262 M N 1.300 120.671 119.600 -0.382 0.000 2.602 262 M HA 0.695 5.152 4.480 -0.038 0.000 0.312 262 M C 0.072 176.339 176.300 -0.055 0.000 1.181 262 M CA -0.709 54.503 55.300 -0.146 0.000 0.910 262 M CB 2.786 35.300 32.600 -0.144 0.000 1.723 262 M HN 0.702 nan 8.290 nan 0.000 0.459 263 S N 0.306 116.022 115.700 0.028 0.000 2.588 263 S HA 0.778 5.226 4.470 -0.038 0.000 0.269 263 S C -1.411 173.216 174.600 0.046 0.000 1.157 263 S CA -0.795 57.415 58.200 0.016 0.000 0.824 263 S CB 1.979 65.179 63.200 0.001 0.000 1.126 263 S HN 0.597 nan 8.310 nan 0.000 0.464 264 S N 0.669 116.385 115.700 0.027 0.000 2.536 264 S HA 0.513 4.960 4.470 -0.038 0.000 0.298 264 S C -0.262 174.355 174.600 0.028 0.000 1.083 264 S CA -0.614 57.609 58.200 0.040 0.000 0.995 264 S CB 1.761 64.983 63.200 0.037 0.000 1.058 264 S HN 0.764 nan 8.310 nan 0.000 0.488 265 D N 1.840 122.267 120.400 0.044 0.000 2.197 265 D HA 0.231 4.848 4.640 -0.038 0.000 0.212 265 D C 1.040 177.390 176.300 0.085 0.000 0.963 265 D CA 1.287 55.318 54.000 0.051 0.000 0.864 265 D CB -0.169 40.680 40.800 0.081 0.000 1.009 265 D HN 0.822 nan 8.370 nan 0.000 0.479 266 A N -0.783 122.091 122.820 0.090 0.000 2.800 266 A HA -0.265 4.032 4.320 -0.038 0.000 0.292 266 A C 0.371 178.047 177.584 0.153 0.000 1.474 266 A CA 1.411 53.498 52.037 0.084 0.000 0.744 266 A CB -2.255 16.778 19.000 0.056 0.000 1.044 266 A HN 0.472 nan 8.150 nan 0.000 0.489 267 Y N -0.847 119.466 120.300 0.022 0.000 3.183 267 Y HA 0.451 4.978 4.550 -0.039 0.000 0.200 267 Y C 0.828 176.779 175.900 0.086 0.000 0.912 267 Y CA 1.166 59.295 58.100 0.047 0.000 1.642 267 Y CB 0.484 38.975 38.460 0.053 0.000 1.447 267 Y HN 0.668 nan 8.280 nan 0.000 0.421 268 H N 0.838 119.844 119.070 -0.106 0.000 2.928 268 H HA 0.290 4.823 4.556 -0.038 0.000 0.371 268 H C 0.681 175.965 175.328 -0.074 0.000 1.186 268 H CA 0.071 55.992 56.048 -0.211 0.000 1.134 268 H CB 2.309 31.914 29.762 -0.262 0.000 1.824 268 H HN 0.454 nan 8.280 nan 0.000 0.554 269 M N 0.795 120.008 119.600 -0.645 0.000 2.319 269 M HA 0.021 4.478 4.480 -0.038 0.000 0.265 269 M C 0.890 177.041 176.300 -0.249 0.000 1.068 269 M CA 2.129 57.214 55.300 -0.359 0.000 1.118 269 M CB -0.086 32.263 32.600 -0.418 0.000 1.395 269 M HN 0.467 nan 8.290 nan 0.000 0.435 270 T N -4.333 110.184 114.554 -0.062 0.000 3.010 270 T HA 0.276 4.603 4.350 -0.038 0.000 0.252 270 T C 0.777 175.558 174.700 0.135 0.000 0.963 270 T CA -0.226 61.688 62.100 -0.310 0.000 0.952 270 T CB -0.054 68.459 68.868 -0.591 0.000 1.182 270 T HN 0.204 nan 8.240 nan 0.000 0.495 271 S N 3.871 119.754 115.700 0.306 0.000 2.565 271 S HA 0.558 5.005 4.470 -0.038 0.000 0.274 271 S C -2.424 172.355 174.600 0.298 0.000 1.309 271 S CA -0.997 57.313 58.200 0.184 0.000 1.043 271 S CB 1.058 64.195 63.200 -0.106 0.000 0.939 271 S HN 0.342 nan 8.310 nan 0.000 0.504 272 P HA 0.436 nan 4.420 nan 0.000 0.281 272 P C -2.925 174.376 177.300 0.002 0.000 1.264 272 P CA -2.270 60.909 63.100 0.132 0.000 0.824 272 P CB -0.311 31.433 31.700 0.074 0.000 1.092 273 P HA 0.187 nan 4.420 nan 0.000 0.276 273 P C 0.867 178.000 177.300 -0.278 0.000 1.230 273 P CA 0.049 62.798 63.100 -0.585 0.000 0.776 273 P CB 0.571 31.936 31.700 -0.558 0.000 0.888 274 E N 1.824 121.884 120.200 -0.234 0.000 2.147 274 E HA -0.295 4.032 4.350 -0.038 0.000 0.199 274 E C 1.596 178.152 176.600 -0.074 0.000 1.005 274 E CA 1.514 57.856 56.400 -0.095 0.000 0.810 274 E CB -0.229 29.435 29.700 -0.061 0.000 0.736 274 E HN 0.587 nan 8.360 nan 0.000 0.460 275 N N -0.486 118.147 118.700 -0.111 0.000 2.036 275 N HA -0.197 4.520 4.740 -0.038 0.000 0.195 275 N C 1.166 176.635 175.510 -0.067 0.000 1.037 275 N CA 1.919 54.919 53.050 -0.084 0.000 0.855 275 N CB -0.034 38.383 38.487 -0.118 0.000 1.033 275 N HN 0.243 nan 8.380 nan 0.000 0.423 276 G N -1.459 107.277 108.800 -0.107 0.000 2.132 276 G HA2 -0.267 3.670 3.960 -0.038 0.000 0.234 276 G HA3 -0.267 3.670 3.960 -0.038 0.000 0.234 276 G C 0.786 175.610 174.900 -0.127 0.000 0.989 276 G CA 0.692 45.721 45.100 -0.119 0.000 0.676 276 G HN 0.631 nan 8.290 nan 0.000 0.522 277 A N -0.006 122.746 122.820 -0.113 0.000 1.908 277 A HA 0.223 4.520 4.320 -0.038 0.000 0.218 277 A C 2.777 180.304 177.584 -0.095 0.000 1.181 277 A CA 2.495 54.479 52.037 -0.087 0.000 0.627 277 A CB -0.908 18.047 19.000 -0.075 0.000 0.818 277 A HN 1.660 nan 8.150 nan 0.000 0.445 278 G N -0.702 108.024 108.800 -0.123 0.000 2.404 278 G HA2 0.031 3.968 3.960 -0.038 0.000 0.215 278 G HA3 0.031 3.968 3.960 -0.038 0.000 0.215 278 G C 1.780 176.581 174.900 -0.166 0.000 1.174 278 G CA 1.419 46.449 45.100 -0.116 0.000 0.780 278 G HN 0.828 nan 8.290 nan 0.000 0.537 279 A N 1.235 123.853 122.820 -0.336 0.000 1.908 279 A HA 0.193 4.490 4.320 -0.038 0.000 0.218 279 A C 2.816 180.351 177.584 -0.082 0.000 1.181 279 A CA 2.395 54.179 52.037 -0.422 0.000 0.627 279 A CB -0.819 17.682 19.000 -0.832 0.000 0.818 279 A HN 0.816 nan 8.150 nan 0.000 0.445 280 A N -0.539 122.240 122.820 -0.068 0.000 1.877 280 A HA -0.059 4.238 4.320 -0.038 0.000 0.216 280 A C 2.112 179.686 177.584 -0.018 0.000 1.186 280 A CA 1.764 53.793 52.037 -0.013 0.000 0.620 280 A CB -0.598 18.389 19.000 -0.022 0.000 0.822 280 A HN 0.831 nan 8.150 nan 0.000 0.443 281 L N -0.786 120.417 121.223 -0.035 0.000 2.291 281 L HA 0.120 4.437 4.340 -0.038 0.000 0.214 281 L C 2.388 179.241 176.870 -0.029 0.000 1.120 281 L CA 1.757 56.576 54.840 -0.035 0.000 0.799 281 L CB -0.458 41.578 42.059 -0.037 0.000 0.925 281 L HN 0.305 nan 8.230 nan 0.000 0.446 282 A N -0.925 121.892 122.820 -0.005 0.000 1.975 282 A HA -0.044 4.253 4.320 -0.038 0.000 0.215 282 A C 2.178 179.773 177.584 0.019 0.000 1.170 282 A CA 1.365 53.409 52.037 0.011 0.000 0.656 282 A CB -0.331 18.717 19.000 0.079 0.000 0.821 282 A HN 0.468 nan 8.150 nan 0.000 0.449 283 M N -0.485 119.144 119.600 0.050 0.000 2.098 283 M HA -0.059 4.398 4.480 -0.038 0.000 0.262 283 M C 2.598 178.880 176.300 -0.030 0.000 1.072 283 M CA 1.272 56.598 55.300 0.044 0.000 1.133 283 M CB -0.487 32.168 32.600 0.092 0.000 1.344 283 M HN 0.437 nan 8.290 nan 0.000 0.414 284 A N 1.264 124.056 122.820 -0.046 0.000 1.896 284 A HA -0.263 4.034 4.320 -0.038 0.000 0.220 284 A C 1.886 179.425 177.584 -0.076 0.000 1.206 284 A CA 2.442 54.435 52.037 -0.074 0.000 0.647 284 A CB -1.115 17.849 19.000 -0.061 0.000 0.828 284 A HN 0.515 nan 8.150 nan 0.000 0.455 285 N N -0.074 118.584 118.700 -0.071 0.000 2.188 285 N HA -0.057 4.660 4.740 -0.038 0.000 0.184 285 N C 1.864 177.316 175.510 -0.097 0.000 1.018 285 N CA 1.504 54.502 53.050 -0.087 0.000 0.858 285 N CB -0.619 37.807 38.487 -0.102 0.000 0.989 285 N HN 0.515 nan 8.380 nan 0.000 0.426 286 A N 1.213 123.981 122.820 -0.087 0.000 1.902 286 A HA -0.050 4.247 4.320 -0.038 0.000 0.217 286 A C 2.392 179.927 177.584 -0.081 0.000 1.181 286 A CA 0.838 52.831 52.037 -0.074 0.000 0.623 286 A CB -0.736 18.244 19.000 -0.033 0.000 0.818 286 A HN 0.203 nan 8.150 nan 0.000 0.443 287 L N -1.087 120.080 121.223 -0.093 0.000 1.989 287 L HA -0.231 4.086 4.340 -0.038 0.000 0.211 287 L C 2.848 179.652 176.870 -0.111 0.000 1.071 287 L CA 2.019 56.786 54.840 -0.122 0.000 0.749 287 L CB -0.458 41.515 42.059 -0.144 0.000 0.890 287 L HN 0.487 nan 8.230 nan 0.000 0.431 288 R N 0.146 120.590 120.500 -0.093 0.000 2.091 288 R HA -0.244 4.074 4.340 -0.038 0.000 0.238 288 R C 1.988 178.247 176.300 -0.069 0.000 1.136 288 R CA 2.213 58.267 56.100 -0.078 0.000 0.959 288 R CB -0.273 29.986 30.300 -0.069 0.000 0.856 288 R HN 0.282 nan 8.270 nan 0.000 0.437 289 D N -0.435 119.924 120.400 -0.068 0.000 2.144 289 D HA -0.108 4.509 4.640 -0.038 0.000 0.199 289 D C 1.529 177.799 176.300 -0.049 0.000 0.984 289 D CA 1.528 55.496 54.000 -0.052 0.000 0.834 289 D CB 0.035 40.806 40.800 -0.049 0.000 0.955 289 D HN 0.412 nan 8.370 nan 0.000 0.465 290 A N -0.938 121.840 122.820 -0.071 0.000 2.021 290 A HA 0.404 4.701 4.320 -0.038 0.000 0.216 290 A C 1.932 179.463 177.584 -0.087 0.000 1.163 290 A CA 1.190 53.178 52.037 -0.081 0.000 0.676 290 A CB -0.354 18.570 19.000 -0.128 0.000 0.818 290 A HN 0.465 nan 8.150 nan 0.000 0.453 291 G N -0.477 108.267 108.800 -0.093 0.000 2.137 291 G HA2 -0.216 3.721 3.960 -0.038 0.000 0.237 291 G HA3 -0.216 3.721 3.960 -0.038 0.000 0.237 291 G C 0.234 175.071 174.900 -0.106 0.000 1.002 291 G CA 0.427 45.478 45.100 -0.082 0.000 0.702 291 G HN 1.363 nan 8.290 nan 0.000 0.515 292 I N -3.730 116.741 120.570 -0.164 0.000 3.100 292 I HA 0.911 5.058 4.170 -0.038 0.000 0.312 292 I C 0.004 176.017 176.117 -0.173 0.000 1.063 292 I CA -1.418 59.761 61.300 -0.201 0.000 1.031 292 I CB 1.614 39.370 38.000 -0.407 0.000 1.243 292 I HN -0.012 nan 8.210 nan 0.000 0.483 293 E N 0.717 120.826 120.200 -0.151 0.000 2.227 293 E HA 0.443 4.770 4.350 -0.038 0.000 0.268 293 E C 0.678 177.176 176.600 -0.169 0.000 0.990 293 E CA -0.477 55.840 56.400 -0.138 0.000 0.856 293 E CB 2.042 31.691 29.700 -0.086 0.000 1.159 293 E HN 0.761 nan 8.360 nan 0.000 0.401 294 A N 1.423 124.096 122.820 -0.247 0.000 1.917 294 A HA -0.241 4.056 4.320 -0.038 0.000 0.219 294 A C 2.096 179.624 177.584 -0.093 0.000 1.182 294 A CA 2.389 54.172 52.037 -0.422 0.000 0.633 294 A CB -0.898 17.615 19.000 -0.812 0.000 0.819 294 A HN 0.642 nan 8.150 nan 0.000 0.448 295 S N -0.185 115.513 115.700 -0.003 0.000 2.462 295 S HA -0.261 4.186 4.470 -0.038 0.000 0.243 295 S C 1.630 176.311 174.600 0.134 0.000 1.003 295 S CA 1.581 59.841 58.200 0.101 0.000 0.970 295 S CB -0.607 62.626 63.200 0.053 0.000 0.762 295 S HN 0.752 nan 8.310 nan 0.000 0.510 296 Q N -0.006 119.859 119.800 0.107 0.000 2.424 296 Q HA 0.256 4.573 4.340 -0.038 0.000 0.204 296 Q C -0.132 176.039 176.000 0.286 0.000 0.933 296 Q CA 0.029 55.945 55.803 0.188 0.000 0.929 296 Q CB 0.028 28.846 28.738 0.133 0.000 1.037 296 Q HN 0.498 nan 8.270 nan 0.000 0.511 297 I N 1.580 122.308 120.570 0.263 0.000 2.436 297 I HA 0.016 4.163 4.170 -0.038 0.000 0.289 297 I C 1.346 177.638 176.117 0.293 0.000 1.083 297 I CA 0.422 61.922 61.300 0.333 0.000 1.372 297 I CB 0.670 38.944 38.000 0.456 0.000 1.408 297 I HN 0.116 nan 8.210 nan 0.000 0.516 298 G N 6.652 115.612 108.800 0.267 0.000 2.408 298 G HA2 -0.128 3.809 3.960 -0.038 0.000 0.213 298 G HA3 -0.128 3.809 3.960 -0.038 0.000 0.213 298 G C 0.228 175.267 174.900 0.232 0.000 1.177 298 G CA 0.346 45.574 45.100 0.213 0.000 0.802 298 G HN 0.558 nan 8.290 nan 0.000 0.533 299 Y N -0.183 120.181 120.300 0.107 0.000 2.442 299 Y HA 0.585 5.112 4.550 -0.038 0.000 0.344 299 Y C -1.418 174.545 175.900 0.105 0.000 0.976 299 Y CA -1.202 56.946 58.100 0.080 0.000 1.040 299 Y CB 2.365 40.889 38.460 0.106 0.000 1.228 299 Y HN -0.101 nan 8.280 nan 0.000 0.451 300 V N 5.891 125.553 119.914 -0.420 0.000 2.334 300 V HA 0.166 4.263 4.120 -0.038 0.000 0.281 300 V C -0.498 175.160 176.094 -0.727 0.000 1.016 300 V CA -0.788 61.261 62.300 -0.418 0.000 0.832 300 V CB 1.060 32.780 31.823 -0.172 0.000 0.999 300 V HN 0.776 nan 8.190 nan 0.000 0.439 301 N N 4.426 122.698 118.700 -0.713 0.000 2.402 301 N HA 0.422 5.139 4.740 -0.038 0.000 0.259 301 N C 0.306 175.771 175.510 -0.075 0.000 1.167 301 N CA -0.021 52.833 53.050 -0.328 0.000 0.949 301 N CB 0.751 39.179 38.487 -0.099 0.000 1.212 301 N HN 0.849 nan 8.380 nan 0.000 0.493 302 A N 2.671 125.520 122.820 0.048 0.000 2.386 302 A HA 0.072 4.369 4.320 -0.038 0.000 0.246 302 A C 1.026 178.611 177.584 0.002 0.000 1.089 302 A CA -0.133 51.980 52.037 0.128 0.000 0.790 302 A CB 0.214 19.471 19.000 0.428 0.000 1.042 302 A HN 0.961 nan 8.150 nan 0.000 0.497 303 H N 1.011 119.967 119.070 -0.190 0.000 2.363 303 H HA 0.120 4.654 4.556 -0.037 0.000 0.301 303 H C 1.585 176.729 175.328 -0.307 0.000 1.074 303 H CA 1.297 57.128 56.048 -0.361 0.000 1.354 303 H CB -0.637 28.752 29.762 -0.623 0.000 1.397 303 H HN 1.041 nan 8.280 nan 0.000 0.516 304 G N 1.076 109.680 108.800 -0.327 0.000 2.232 304 G HA2 -0.291 3.646 3.960 -0.038 0.000 0.240 304 G HA3 -0.291 3.646 3.960 -0.038 0.000 0.240 304 G C 0.930 175.428 174.900 -0.670 0.000 0.424 304 G CA 1.035 45.731 45.100 -0.673 0.000 1.047 304 G HN 0.751 nan 8.290 nan 0.000 0.442 305 T N -1.288 112.903 114.554 -0.606 0.000 3.144 305 T HA 0.411 4.739 4.350 -0.038 0.000 0.249 305 T C 1.296 175.853 174.700 -0.238 0.000 1.089 305 T CA 0.944 62.757 62.100 -0.479 0.000 0.989 305 T CB 0.275 68.862 68.868 -0.468 0.000 0.992 305 T HN 1.744 nan 8.240 nan 0.000 0.540 306 S N 0.908 116.416 115.700 -0.319 0.000 3.787 306 S HA -0.150 4.297 4.470 -0.038 0.000 0.321 306 S C 0.234 174.780 174.600 -0.090 0.000 1.119 306 S CA 0.738 58.812 58.200 -0.211 0.000 0.918 306 S CB -2.155 60.974 63.200 -0.118 0.000 0.913 306 S HN 1.286 nan 8.310 nan 0.000 0.506 307 T N -1.025 113.479 114.554 -0.083 0.000 2.797 307 T HA 0.678 5.005 4.350 -0.038 0.000 0.279 307 T C -1.341 173.352 174.700 -0.011 0.000 0.991 307 T CA -1.686 60.421 62.100 0.013 0.000 0.979 307 T CB 1.821 70.754 68.868 0.109 0.000 0.943 307 T HN -0.052 nan 8.240 nan 0.000 0.444 308 P HA -0.201 nan 4.420 nan 0.000 0.212 308 P C 1.736 179.059 177.300 0.039 0.000 1.174 308 P CA 2.106 65.221 63.100 0.024 0.000 0.934 308 P CB -0.213 31.508 31.700 0.036 0.000 0.791 309 A N -0.702 122.151 122.820 0.054 0.000 1.898 309 A HA -0.063 4.234 4.320 -0.038 0.000 0.216 309 A C 2.521 180.150 177.584 0.074 0.000 1.181 309 A CA 2.150 54.225 52.037 0.063 0.000 0.620 309 A CB -1.891 17.148 19.000 0.065 0.000 0.819 309 A HN 0.299 nan 8.150 nan 0.000 0.442 310 G N 0.007 108.857 108.800 0.084 0.000 2.446 310 G HA2 -0.269 3.668 3.960 -0.038 0.000 0.217 310 G HA3 -0.269 3.668 3.960 -0.038 0.000 0.217 310 G C 1.087 176.035 174.900 0.081 0.000 1.168 310 G CA 1.339 46.505 45.100 0.110 0.000 0.771 310 G HN 0.472 nan 8.290 nan 0.000 0.551 311 D N 0.357 120.735 120.400 -0.037 0.000 2.144 311 D HA -0.015 4.602 4.640 -0.038 0.000 0.200 311 D C 2.427 178.859 176.300 0.220 0.000 0.978 311 D CA 0.623 54.540 54.000 -0.138 0.000 0.833 311 D CB -0.096 40.347 40.800 -0.594 0.000 0.961 311 D HN 0.245 nan 8.370 nan 0.000 0.470 312 K N 0.598 121.106 120.400 0.178 0.000 2.009 312 K HA -0.117 4.180 4.320 -0.038 0.000 0.210 312 K C 2.128 178.848 176.600 0.199 0.000 1.049 312 K CA 1.264 57.677 56.287 0.209 0.000 0.929 312 K CB -0.253 32.323 32.500 0.127 0.000 0.714 312 K HN 0.071 nan 8.250 nan 0.000 0.440 313 A N 1.504 124.406 122.820 0.138 0.000 1.865 313 A HA -0.264 4.033 4.320 -0.038 0.000 0.217 313 A C 2.107 179.771 177.584 0.133 0.000 1.191 313 A CA 2.049 54.138 52.037 0.088 0.000 0.623 313 A CB -0.637 18.380 19.000 0.028 0.000 0.826 313 A HN 0.487 nan 8.150 nan 0.000 0.444 314 E N -0.323 120.018 120.200 0.235 0.000 2.051 314 E HA -0.133 4.194 4.350 -0.038 0.000 0.192 314 E C 2.183 178.995 176.600 0.353 0.000 0.991 314 E CA 1.138 57.743 56.400 0.342 0.000 0.799 314 E CB -0.311 29.721 29.700 0.552 0.000 0.748 314 E HN 0.532 nan 8.360 nan 0.000 0.449 315 A N 0.837 123.920 122.820 0.437 0.000 1.873 315 A HA -0.332 3.965 4.320 -0.038 0.000 0.218 315 A C 2.170 179.871 177.584 0.196 0.000 1.193 315 A CA 2.152 54.395 52.037 0.343 0.000 0.629 315 A CB -0.904 18.334 19.000 0.395 0.000 0.826 315 A HN 0.360 nan 8.150 nan 0.000 0.447 316 Q N -0.337 119.563 119.800 0.167 0.000 2.061 316 Q HA -0.074 4.243 4.340 -0.038 0.000 0.204 316 Q C 2.067 178.123 176.000 0.093 0.000 0.984 316 Q CA 2.370 58.234 55.803 0.101 0.000 0.846 316 Q CB -0.677 28.103 28.738 0.070 0.000 0.902 316 Q HN 0.589 nan 8.270 nan 0.000 0.421 317 A N -0.713 122.168 122.820 0.101 0.000 1.978 317 A HA -0.132 4.165 4.320 -0.038 0.000 0.220 317 A C 2.248 179.925 177.584 0.155 0.000 1.170 317 A CA 1.624 53.716 52.037 0.092 0.000 0.636 317 A CB -0.684 18.354 19.000 0.063 0.000 0.810 317 A HN 0.287 nan 8.150 nan 0.000 0.448 318 V N -0.085 119.951 119.914 0.202 0.000 2.453 318 V HA -0.215 3.882 4.120 -0.038 0.000 0.247 318 V C 2.365 178.611 176.094 0.254 0.000 1.048 318 V CA 2.156 64.620 62.300 0.274 0.000 1.049 318 V CB -0.537 31.381 31.823 0.158 0.000 0.672 318 V HN 0.546 nan 8.190 nan 0.000 0.457 319 K N -0.383 120.099 120.400 0.136 0.000 2.148 319 K HA -0.123 4.174 4.320 -0.038 0.000 0.204 319 K C 2.206 178.860 176.600 0.090 0.000 1.050 319 K CA 1.706 58.050 56.287 0.095 0.000 0.942 319 K CB -0.341 32.188 32.500 0.048 0.000 0.724 319 K HN 0.418 nan 8.250 nan 0.000 0.446 320 T N 1.557 116.159 114.554 0.079 0.000 2.777 320 T HA -0.041 4.286 4.350 -0.038 0.000 0.266 320 T C 1.800 176.515 174.700 0.025 0.000 1.040 320 T CA 0.824 62.949 62.100 0.041 0.000 1.141 320 T CB 0.048 68.930 68.868 0.025 0.000 0.868 320 T HN 0.040 nan 8.240 nan 0.000 0.444 321 I N 0.026 120.624 120.570 0.046 0.000 2.339 321 I HA 0.070 4.217 4.170 -0.038 0.000 0.245 321 I C 1.918 177.915 176.117 -0.199 0.000 1.096 321 I CA 1.265 62.517 61.300 -0.081 0.000 1.408 321 I CB -1.142 36.802 38.000 -0.093 0.000 1.092 321 I HN 0.211 nan 8.210 nan 0.000 0.423 322 F N 0.936 120.886 119.950 -0.000 0.000 2.416 322 F HA 0.194 4.699 4.527 -0.037 0.000 0.296 322 F C 2.143 177.937 175.800 -0.011 0.000 1.099 322 F CA 0.921 58.919 58.000 -0.005 0.000 1.427 322 F CB -0.795 38.202 39.000 -0.005 0.000 1.079 322 F HN 0.244 nan 8.300 nan 0.000 0.536 323 G N 0.611 109.486 108.800 0.126 0.000 2.686 323 G HA2 -0.478 3.459 3.960 -0.038 0.000 0.329 323 G HA3 -0.478 3.459 3.960 -0.038 0.000 0.329 323 G C 1.185 176.121 174.900 0.061 0.000 1.187 323 G CA 1.035 46.172 45.100 0.062 0.000 0.965 323 G HN 0.306 nan 8.290 nan 0.000 0.549 324 E N 0.985 121.213 120.200 0.047 0.000 2.216 324 E HA 0.428 4.755 4.350 -0.038 0.000 0.192 324 E C 2.658 179.289 176.600 0.051 0.000 0.988 324 E CA 1.188 57.610 56.400 0.036 0.000 0.834 324 E CB -0.181 29.533 29.700 0.022 0.000 0.772 324 E HN 0.760 nan 8.360 nan 0.000 0.479 325 A N 0.365 123.242 122.820 0.095 0.000 2.238 325 A HA 0.269 4.566 4.320 -0.038 0.000 0.208 325 A C 2.039 179.700 177.584 0.129 0.000 1.177 325 A CA 0.762 52.874 52.037 0.126 0.000 0.804 325 A CB -0.291 18.820 19.000 0.185 0.000 0.823 325 A HN 0.249 nan 8.150 nan 0.000 0.482 326 A N 0.540 123.425 122.820 0.109 0.000 2.019 326 A HA -0.098 4.199 4.320 -0.038 0.000 0.219 326 A C 2.364 179.887 177.584 -0.102 0.000 1.164 326 A CA 2.040 54.084 52.037 0.011 0.000 0.644 326 A CB -0.606 18.409 19.000 0.026 0.000 0.805 326 A HN 0.834 nan 8.150 nan 0.000 0.449 327 S N -0.013 115.646 115.700 -0.068 0.000 2.458 327 S HA -0.082 4.365 4.470 -0.038 0.000 0.223 327 S C 1.818 176.368 174.600 -0.083 0.000 1.019 327 S CA 0.639 58.781 58.200 -0.096 0.000 0.937 327 S CB -0.287 62.874 63.200 -0.065 0.000 0.788 327 S HN 0.829 nan 8.310 nan 0.000 0.511 328 R N 1.024 121.498 120.500 -0.045 0.000 2.280 328 R HA 0.328 4.645 4.340 -0.038 0.000 0.195 328 R C 0.409 176.688 176.300 -0.035 0.000 0.935 328 R CA 0.036 56.122 56.100 -0.024 0.000 1.033 328 R CB -0.336 29.973 30.300 0.015 0.000 0.964 328 R HN 0.312 nan 8.270 nan 0.000 0.489 329 V N 2.472 122.330 119.914 -0.095 0.000 2.607 329 V HA 0.291 4.388 4.120 -0.038 0.000 0.289 329 V C -0.239 175.764 176.094 -0.152 0.000 1.053 329 V CA -0.725 61.482 62.300 -0.155 0.000 0.996 329 V CB 1.347 32.902 31.823 -0.447 0.000 0.995 329 V HN 0.188 nan 8.190 nan 0.000 0.476 330 L N 6.937 128.138 121.223 -0.037 0.000 2.276 330 L HA 0.511 4.828 4.340 -0.038 0.000 0.286 330 L C -0.756 176.194 176.870 0.133 0.000 1.061 330 L CA -0.526 54.348 54.840 0.057 0.000 0.807 330 L CB 1.512 43.659 42.059 0.146 0.000 1.177 330 L HN 0.388 nan 8.230 nan 0.000 0.429 331 V N 2.187 122.149 119.914 0.080 0.000 2.380 331 V HA 0.418 4.515 4.120 -0.038 0.000 0.286 331 V C -0.001 176.270 176.094 0.294 0.000 1.015 331 V CA -0.453 61.919 62.300 0.120 0.000 0.834 331 V CB 1.271 33.095 31.823 0.002 0.000 1.009 331 V HN 0.877 nan 8.190 nan 0.000 0.428 332 S N 2.595 118.564 115.700 0.449 0.000 2.677 332 S HA 0.817 5.264 4.470 -0.038 0.000 0.304 332 S C -0.370 174.477 174.600 0.411 0.000 1.108 332 S CA -0.757 57.702 58.200 0.431 0.000 0.944 332 S CB 2.142 65.559 63.200 0.362 0.000 1.127 332 S HN 0.694 nan 8.310 nan 0.000 0.511 333 S N 0.566 116.468 115.700 0.335 0.000 2.640 333 S HA 0.428 4.875 4.470 -0.038 0.000 0.320 333 S C 0.742 175.399 174.600 0.095 0.000 1.097 333 S CA -0.296 58.001 58.200 0.161 0.000 1.092 333 S CB 0.483 63.664 63.200 -0.031 0.000 0.988 333 S HN 0.907 nan 8.310 nan 0.000 0.470 334 T N 2.406 117.030 114.554 0.116 0.000 3.160 334 T HA 0.134 4.462 4.350 -0.038 0.000 0.257 334 T C 1.199 175.921 174.700 0.036 0.000 1.147 334 T CA 0.323 62.465 62.100 0.070 0.000 1.064 334 T CB -0.210 68.719 68.868 0.100 0.000 0.949 334 T HN 0.611 nan 8.240 nan 0.000 0.526 335 K N 1.696 122.088 120.400 -0.014 0.000 2.432 335 K HA 0.009 4.306 4.320 -0.038 0.000 0.196 335 K C 2.547 179.121 176.600 -0.044 0.000 1.038 335 K CA 0.951 57.203 56.287 -0.059 0.000 0.986 335 K CB -0.080 32.302 32.500 -0.197 0.000 0.782 335 K HN 0.582 nan 8.250 nan 0.000 0.485 336 S N 0.750 116.425 115.700 -0.042 0.000 2.399 336 S HA -0.138 4.309 4.470 -0.038 0.000 0.231 336 S C 1.932 176.525 174.600 -0.011 0.000 1.022 336 S CA 1.047 59.229 58.200 -0.030 0.000 0.983 336 S CB -0.141 63.044 63.200 -0.026 0.000 0.803 336 S HN 0.212 nan 8.310 nan 0.000 0.480 337 M N 0.235 119.829 119.600 -0.010 0.000 2.557 337 M HA 0.125 4.582 4.480 -0.038 0.000 0.262 337 M C 2.508 178.817 176.300 0.015 0.000 1.168 337 M CA 1.156 56.451 55.300 -0.008 0.000 1.194 337 M CB -0.499 32.080 32.600 -0.035 0.000 1.311 337 M HN 0.232 nan 8.290 nan 0.000 0.489 338 T N -0.070 114.502 114.554 0.031 0.000 2.976 338 T HA 0.279 4.606 4.350 -0.038 0.000 0.257 338 T C 0.712 175.458 174.700 0.076 0.000 1.051 338 T CA 1.278 63.416 62.100 0.064 0.000 1.141 338 T CB -0.032 68.901 68.868 0.108 0.000 0.881 338 T HN 0.661 nan 8.240 nan 0.000 0.461 339 G N 0.550 109.389 108.800 0.065 0.000 2.710 339 G HA2 -0.141 3.796 3.960 -0.038 0.000 0.668 339 G HA3 -0.141 3.796 3.960 -0.038 0.000 0.668 339 G C -0.900 174.056 174.900 0.093 0.000 1.320 339 G CA -0.698 44.459 45.100 0.096 0.000 0.860 339 G HN 0.464 nan 8.290 nan 0.000 0.538 340 H N 0.832 119.909 119.070 0.013 0.000 2.723 340 H HA 0.426 4.959 4.556 -0.039 0.000 0.294 340 H C 1.503 176.788 175.328 -0.071 0.000 1.079 340 H CA -0.779 55.209 56.048 -0.101 0.000 1.411 340 H CB 0.521 30.116 29.762 -0.279 0.000 1.439 340 H HN 0.386 nan 8.280 nan 0.000 0.474 341 L N 7.180 128.562 121.223 0.265 0.000 2.645 341 L HA -0.029 4.288 4.340 -0.038 0.000 0.234 341 L C 1.461 178.354 176.870 0.039 0.000 1.165 341 L CA 0.174 55.087 54.840 0.121 0.000 0.944 341 L CB -0.531 41.580 42.059 0.086 0.000 1.149 341 L HN 0.721 nan 8.230 nan 0.000 0.446 342 L N -0.261 120.886 121.223 -0.127 0.000 4.500 342 L HA -0.391 3.927 4.340 -0.038 0.000 0.053 342 L C 1.986 178.801 176.870 -0.091 0.000 3.487 342 L CA 1.512 56.165 54.840 -0.311 0.000 1.381 342 L CB -1.885 40.025 42.059 -0.249 0.000 3.068 342 L HN 0.351 nan 8.230 nan 0.000 0.850 343 G N -1.401 107.363 108.800 -0.059 0.000 2.471 343 G HA2 0.100 4.037 3.960 -0.038 0.000 0.219 343 G HA3 0.100 4.037 3.960 -0.038 0.000 0.219 343 G C 1.282 176.190 174.900 0.013 0.000 1.125 343 G CA 1.194 46.283 45.100 -0.018 0.000 0.775 343 G HN 0.819 nan 8.290 nan 0.000 0.548 344 A N 0.369 123.204 122.820 0.025 0.000 2.115 344 A HA 0.645 4.942 4.320 -0.038 0.000 0.211 344 A C 2.614 180.199 177.584 0.001 0.000 1.169 344 A CA 1.308 53.359 52.037 0.024 0.000 0.787 344 A CB -0.315 18.712 19.000 0.046 0.000 0.858 344 A HN 0.552 nan 8.150 nan 0.000 0.474 345 A N 0.328 123.168 122.820 0.033 0.000 1.881 345 A HA -0.091 4.207 4.320 -0.038 0.000 0.219 345 A C 2.399 179.960 177.584 -0.040 0.000 1.215 345 A CA 2.299 54.353 52.037 0.028 0.000 0.648 345 A CB -1.560 17.523 19.000 0.138 0.000 0.832 345 A HN 0.866 nan 8.150 nan 0.000 0.455 346 G N -1.254 107.528 108.800 -0.031 0.000 2.462 346 G HA2 0.030 3.967 3.960 -0.038 0.000 0.220 346 G HA3 0.030 3.967 3.960 -0.038 0.000 0.220 346 G C 1.641 176.497 174.900 -0.073 0.000 1.121 346 G CA 1.571 46.639 45.100 -0.053 0.000 0.758 346 G HN 0.892 nan 8.290 nan 0.000 0.559 347 A N 0.637 123.409 122.820 -0.079 0.000 1.840 347 A HA 0.104 4.402 4.320 -0.038 0.000 0.214 347 A C 2.738 180.195 177.584 -0.211 0.000 1.198 347 A CA 2.413 54.387 52.037 -0.105 0.000 0.608 347 A CB -0.971 17.988 19.000 -0.069 0.000 0.839 347 A HN 0.858 nan 8.150 nan 0.000 0.443 348 V N -1.338 118.421 119.914 -0.258 0.000 2.295 348 V HA -0.270 3.827 4.120 -0.038 0.000 0.246 348 V C 1.857 177.414 176.094 -0.894 0.000 1.049 348 V CA 2.530 64.530 62.300 -0.499 0.000 1.024 348 V CB -1.347 30.238 31.823 -0.396 0.000 0.648 348 V HN 0.615 nan 8.190 nan 0.000 0.447 349 E N 0.840 120.678 120.200 -0.604 0.000 2.265 349 E HA -0.123 4.204 4.350 -0.038 0.000 0.196 349 E C 2.362 178.815 176.600 -0.245 0.000 0.996 349 E CA 1.324 57.478 56.400 -0.411 0.000 0.832 349 E CB -0.222 29.410 29.700 -0.112 0.000 0.756 349 E HN 0.681 nan 8.360 nan 0.000 0.491 350 S N 0.557 116.117 115.700 -0.233 0.000 2.383 350 S HA -0.064 4.383 4.470 -0.038 0.000 0.227 350 S C 1.929 176.272 174.600 -0.428 0.000 1.026 350 S CA 0.591 58.665 58.200 -0.210 0.000 0.981 350 S CB -0.016 63.131 63.200 -0.088 0.000 0.818 350 S HN 0.207 nan 8.310 nan 0.000 0.472 351 I N 0.306 120.621 120.570 -0.425 0.000 2.252 351 I HA -0.187 3.960 4.170 -0.038 0.000 0.245 351 I C 1.783 177.705 176.117 -0.325 0.000 1.102 351 I CA 1.245 62.291 61.300 -0.423 0.000 1.385 351 I CB -0.329 37.448 38.000 -0.372 0.000 1.064 351 I HN 0.379 nan 8.210 nan 0.000 0.414 352 Y N 0.045 120.213 120.300 -0.220 0.000 2.224 352 Y HA -0.208 4.320 4.550 -0.037 0.000 0.289 352 Y C 2.787 178.623 175.900 -0.107 0.000 1.146 352 Y CA 0.571 58.577 58.100 -0.157 0.000 1.182 352 Y CB -0.379 38.178 38.460 0.162 0.000 0.983 352 Y HN 0.117 nan 8.280 nan 0.000 0.524 353 S N 0.236 115.983 115.700 0.078 0.000 2.428 353 S HA -0.087 4.361 4.470 -0.038 0.000 0.230 353 S C 1.803 176.354 174.600 -0.082 0.000 1.014 353 S CA 0.870 59.140 58.200 0.117 0.000 0.957 353 S CB -0.244 63.021 63.200 0.108 0.000 0.784 353 S HN 0.350 nan 8.310 nan 0.000 0.499 354 I N 1.186 121.546 120.570 -0.350 0.000 2.333 354 I HA -0.077 4.071 4.170 -0.038 0.000 0.246 354 I C 1.942 177.896 176.117 -0.271 0.000 1.106 354 I CA 0.916 61.988 61.300 -0.380 0.000 1.411 354 I CB -0.206 37.461 38.000 -0.555 0.000 1.082 354 I HN 0.206 nan 8.210 nan 0.000 0.420 355 L N 0.377 121.327 121.223 -0.455 0.000 2.093 355 L HA -0.169 4.148 4.340 -0.038 0.000 0.208 355 L C 2.799 179.465 176.870 -0.340 0.000 1.085 355 L CA 1.130 55.593 54.840 -0.628 0.000 0.755 355 L CB -0.733 40.423 42.059 -1.505 0.000 0.904 355 L HN 0.228 nan 8.230 nan 0.000 0.435 356 A N 0.296 123.008 122.820 -0.181 0.000 1.940 356 A HA -0.191 4.106 4.320 -0.038 0.000 0.219 356 A C 2.261 179.904 177.584 0.099 0.000 1.176 356 A CA 1.544 53.662 52.037 0.135 0.000 0.631 356 A CB -0.668 18.444 19.000 0.185 0.000 0.814 356 A HN 0.373 nan 8.150 nan 0.000 0.446 357 L N -1.315 119.941 121.223 0.056 0.000 2.056 357 L HA -0.168 4.149 4.340 -0.038 0.000 0.207 357 L C 2.782 179.681 176.870 0.047 0.000 1.078 357 L CA 1.743 56.620 54.840 0.060 0.000 0.749 357 L CB -0.473 41.621 42.059 0.058 0.000 0.901 357 L HN 0.455 nan 8.230 nan 0.000 0.433 358 R N 0.137 120.654 120.500 0.029 0.000 2.083 358 R HA -0.185 4.132 4.340 -0.038 0.000 0.237 358 R C 1.252 177.595 176.300 0.071 0.000 1.137 358 R CA 2.100 58.225 56.100 0.042 0.000 0.951 358 R CB -0.008 30.312 30.300 0.033 0.000 0.851 358 R HN 0.292 nan 8.270 nan 0.000 0.434 359 D N -0.148 120.323 120.400 0.118 0.000 2.379 359 D HA 0.012 4.629 4.640 -0.038 0.000 0.208 359 D C -0.136 176.239 176.300 0.124 0.000 1.065 359 D CA 0.165 54.261 54.000 0.160 0.000 0.848 359 D CB 0.504 41.499 40.800 0.325 0.000 0.949 359 D HN 0.111 nan 8.370 nan 0.000 0.509 360 Q N -0.648 119.216 119.800 0.106 0.000 2.435 360 Q HA -0.194 4.123 4.340 -0.038 0.000 0.312 360 Q C -0.485 175.549 176.000 0.057 0.000 1.333 360 Q CA 0.882 56.728 55.803 0.072 0.000 0.883 360 Q CB -2.156 26.611 28.738 0.048 0.000 1.170 360 Q HN 0.345 nan 8.270 nan 0.000 0.443 361 A N -0.465 122.410 122.820 0.090 0.000 2.393 361 A HA 0.704 5.001 4.320 -0.038 0.000 0.306 361 A C -0.357 177.213 177.584 -0.024 0.000 1.050 361 A CA -0.516 51.531 52.037 0.017 0.000 0.724 361 A CB 2.004 20.999 19.000 -0.008 0.000 1.248 361 A HN 0.068 nan 8.150 nan 0.000 0.424 362 V N 4.733 124.553 119.914 -0.156 0.000 2.334 362 V HA 0.373 4.470 4.120 -0.038 0.000 0.281 362 V C -2.261 173.667 176.094 -0.276 0.000 1.016 362 V CA -1.738 60.361 62.300 -0.335 0.000 0.832 362 V CB 1.533 33.079 31.823 -0.461 0.000 0.999 362 V HN 0.799 nan 8.190 nan 0.000 0.439 363 P HA 0.149 nan 4.420 nan 0.000 0.265 363 P C -2.557 174.679 177.300 -0.107 0.000 1.187 363 P CA -0.812 62.157 63.100 -0.218 0.000 0.766 363 P CB -0.032 31.570 31.700 -0.163 0.000 0.820 364 P HA 0.164 nan 4.420 nan 0.000 0.279 364 P C -0.680 176.626 177.300 0.010 0.000 1.276 364 P CA -0.238 62.842 63.100 -0.032 0.000 0.801 364 P CB 0.568 32.241 31.700 -0.044 0.000 1.127 365 T N 1.404 115.973 114.554 0.026 0.000 3.262 365 T HA 0.384 4.711 4.350 -0.038 0.000 0.374 365 T C 0.656 175.330 174.700 -0.044 0.000 1.504 365 T CA -0.412 61.711 62.100 0.038 0.000 1.158 365 T CB -1.110 67.833 68.868 0.126 0.000 1.157 365 T HN 0.293 nan 8.240 nan 0.000 0.644 366 I N -0.246 120.307 120.570 -0.028 0.000 3.060 366 I HA 0.292 4.439 4.170 -0.038 0.000 0.285 366 I C 0.460 176.571 176.117 -0.010 0.000 1.190 366 I CA -0.314 60.981 61.300 -0.009 0.000 1.363 366 I CB 0.332 38.350 38.000 0.030 0.000 1.396 366 I HN 0.365 nan 8.210 nan 0.000 0.607 367 N N 0.616 119.355 118.700 0.064 0.000 2.948 367 N HA -0.184 4.533 4.740 -0.038 0.000 0.239 367 N C -0.150 175.394 175.510 0.056 0.000 0.954 367 N CA 1.021 54.120 53.050 0.082 0.000 0.941 367 N CB -1.292 37.211 38.487 0.027 0.000 1.101 367 N HN 0.694 nan 8.380 nan 0.000 0.579 368 L N 1.896 123.085 121.223 -0.057 0.000 2.480 368 L HA 0.229 4.546 4.340 -0.038 0.000 0.243 368 L C 0.867 177.768 176.870 0.053 0.000 1.315 368 L CA 0.373 55.187 54.840 -0.043 0.000 1.231 368 L CB -0.066 41.935 42.059 -0.097 0.000 1.444 368 L HN -0.019 nan 8.230 nan 0.000 0.409 369 D N 1.346 121.835 120.400 0.147 0.000 2.123 369 D HA -0.067 4.550 4.640 -0.038 0.000 0.200 369 D C 0.012 176.392 176.300 0.134 0.000 0.976 369 D CA 1.293 55.407 54.000 0.189 0.000 0.831 369 D CB 0.182 41.057 40.800 0.124 0.000 0.974 369 D HN 0.543 nan 8.370 nan 0.000 0.469 370 N N 0.612 119.372 118.700 0.101 0.000 2.609 370 N HA 0.231 4.948 4.740 -0.038 0.000 0.268 370 N C -2.807 172.762 175.510 0.098 0.000 1.106 370 N CA -1.068 52.035 53.050 0.089 0.000 0.823 370 N CB 2.640 41.169 38.487 0.070 0.000 1.263 370 N HN -0.160 nan 8.380 nan 0.000 0.533 371 P HA -0.069 nan 4.420 nan 0.000 0.266 371 P C -0.553 176.826 177.300 0.131 0.000 1.186 371 P CA 0.208 63.399 63.100 0.153 0.000 0.767 371 P CB 0.512 32.318 31.700 0.176 0.000 0.820 372 D N 1.006 121.497 120.400 0.151 0.000 2.383 372 D HA 0.038 4.655 4.640 -0.038 0.000 0.248 372 D C 1.100 177.466 176.300 0.110 0.000 1.170 372 D CA -0.459 53.612 54.000 0.118 0.000 0.977 372 D CB 0.278 41.148 40.800 0.116 0.000 1.120 372 D HN 0.401 nan 8.370 nan 0.000 0.481 373 E N 0.602 120.852 120.200 0.084 0.000 2.241 373 E HA -0.262 4.066 4.350 -0.038 0.000 0.244 373 E C 1.488 178.127 176.600 0.065 0.000 1.070 373 E CA 2.253 58.693 56.400 0.066 0.000 0.998 373 E CB -0.546 29.188 29.700 0.057 0.000 0.879 373 E HN 0.748 nan 8.360 nan 0.000 0.501 374 G N -0.861 107.983 108.800 0.074 0.000 3.448 374 G HA2 0.102 4.039 3.960 -0.038 0.000 0.261 374 G HA3 0.102 4.039 3.960 -0.038 0.000 0.261 374 G C -0.226 174.711 174.900 0.062 0.000 1.173 374 G CA -0.317 44.818 45.100 0.058 0.000 0.835 374 G HN 0.171 nan 8.290 nan 0.000 0.534 375 C N 2.542 121.898 119.300 0.093 0.000 2.135 375 C HA 0.266 4.703 4.460 -0.038 0.000 0.345 375 C C 0.898 175.860 174.990 -0.046 0.000 1.067 375 C CA -1.128 57.947 59.018 0.096 0.000 1.517 375 C CB -0.205 27.728 27.740 0.322 0.000 1.923 375 C HN 0.636 nan 8.230 nan 0.000 0.466 376 D N 1.156 121.470 120.400 -0.143 0.000 2.340 376 D HA 0.059 4.676 4.640 -0.038 0.000 0.217 376 D C 0.340 176.433 176.300 -0.344 0.000 1.081 376 D CA -0.023 53.866 54.000 -0.186 0.000 0.842 376 D CB 0.024 40.757 40.800 -0.111 0.000 0.934 376 D HN 0.485 nan 8.370 nan 0.000 0.511 377 L N 0.246 121.080 121.223 -0.648 0.000 2.439 377 L HA 0.230 4.547 4.340 -0.038 0.000 0.261 377 L C 0.539 176.867 176.870 -0.903 0.000 1.153 377 L CA -0.810 53.547 54.840 -0.804 0.000 0.808 377 L CB 0.589 42.045 42.059 -1.006 0.000 1.126 377 L HN -0.185 nan 8.230 nan 0.000 0.460 378 D N 0.892 120.953 120.400 -0.565 0.000 2.383 378 D HA 0.072 4.689 4.640 -0.038 0.000 0.245 378 D C 0.226 176.330 176.300 -0.327 0.000 1.263 378 D CA 0.335 54.119 54.000 -0.359 0.000 0.936 378 D CB 0.072 40.756 40.800 -0.194 0.000 1.053 378 D HN 0.272 nan 8.370 nan 0.000 0.507 379 F N 2.249 122.082 119.950 -0.194 0.000 2.664 379 F HA 0.041 4.545 4.527 -0.039 0.000 0.301 379 F C 1.037 176.790 175.800 -0.079 0.000 1.126 379 F CA -0.662 57.208 58.000 -0.215 0.000 1.373 379 F CB 0.350 39.170 39.000 -0.300 0.000 1.042 379 F HN 0.054 nan 8.300 nan 0.000 0.535 380 V N 0.371 120.333 119.914 0.080 0.000 5.957 380 V HA -0.274 3.823 4.120 -0.038 0.000 0.225 380 V C -1.640 174.468 176.094 0.023 0.000 0.661 380 V CA -0.318 62.007 62.300 0.042 0.000 0.571 380 V CB -1.358 30.490 31.823 0.042 0.000 0.361 380 V HN 0.198 nan 8.190 nan 0.000 0.495 381 P HA -0.128 nan 4.420 nan 0.000 0.214 381 P C 1.293 178.401 177.300 -0.320 0.000 1.163 381 P CA 2.017 65.039 63.100 -0.130 0.000 0.889 381 P CB 0.112 31.775 31.700 -0.062 0.000 0.790 382 H N -3.333 115.750 119.070 0.021 0.000 2.916 382 H HA 0.249 4.783 4.556 -0.038 0.000 0.229 382 H C 0.398 175.713 175.328 -0.022 0.000 0.917 382 H CA 0.290 56.339 56.048 0.003 0.000 1.048 382 H CB 0.914 30.676 29.762 -0.001 0.000 1.417 382 H HN 0.146 nan 8.280 nan 0.000 0.445 383 E N 0.964 121.212 120.200 0.080 0.000 2.244 383 E HA 0.528 4.855 4.350 -0.038 0.000 0.266 383 E C -0.310 176.268 176.600 -0.037 0.000 0.914 383 E CA -0.904 55.501 56.400 0.009 0.000 0.794 383 E CB 2.687 32.390 29.700 0.004 0.000 1.210 383 E HN 0.162 nan 8.360 nan 0.000 0.414 384 A N 2.123 124.893 122.820 -0.084 0.000 2.561 384 A HA 0.055 4.352 4.320 -0.038 0.000 0.234 384 A C 0.441 177.971 177.584 -0.090 0.000 1.055 384 A CA 0.361 52.325 52.037 -0.122 0.000 0.756 384 A CB -0.041 18.849 19.000 -0.183 0.000 0.986 384 A HN 0.516 nan 8.150 nan 0.000 0.505 385 R N 1.130 121.574 120.500 -0.093 0.000 2.346 385 R HA 0.445 4.762 4.340 -0.038 0.000 0.311 385 R C -0.161 176.100 176.300 -0.065 0.000 0.983 385 R CA -0.418 55.642 56.100 -0.066 0.000 0.880 385 R CB 0.937 31.203 30.300 -0.056 0.000 1.100 385 R HN 0.816 nan 8.270 nan 0.000 0.453 386 Q N 3.224 122.998 119.800 -0.043 0.000 2.293 386 Q HA 0.460 4.777 4.340 -0.038 0.000 0.251 386 Q C -1.014 174.976 176.000 -0.016 0.000 0.930 386 Q CA -0.440 55.346 55.803 -0.028 0.000 0.893 386 Q CB 1.425 30.150 28.738 -0.022 0.000 1.215 386 Q HN 0.484 nan 8.270 nan 0.000 0.425 387 V N -0.141 119.771 119.914 -0.004 0.000 3.160 387 V HA 0.917 5.014 4.120 -0.038 0.000 0.310 387 V C -0.836 175.268 176.094 0.017 0.000 1.181 387 V CA -0.756 61.549 62.300 0.007 0.000 1.047 387 V CB 1.977 33.809 31.823 0.015 0.000 1.068 387 V HN 0.710 nan 8.190 nan 0.000 0.441 388 S N -0.062 115.651 115.700 0.021 0.000 2.541 388 S HA 0.713 5.160 4.470 -0.038 0.000 0.280 388 S C 0.522 175.138 174.600 0.028 0.000 1.112 388 S CA 0.510 58.723 58.200 0.022 0.000 0.925 388 S CB 1.170 64.379 63.200 0.016 0.000 1.067 388 S HN 2.846 nan 8.310 nan 0.000 0.479 389 G N 3.435 112.250 108.800 0.025 0.000 2.305 389 G HA2 -0.256 3.681 3.960 -0.038 0.000 0.287 389 G HA3 -0.256 3.681 3.960 -0.038 0.000 0.287 389 G C -0.052 174.868 174.900 0.033 0.000 1.036 389 G CA 0.802 45.917 45.100 0.024 0.000 0.887 389 G HN 0.789 nan 8.290 nan 0.000 0.505 390 M N 0.276 119.901 119.600 0.041 0.000 2.108 390 M HA 0.369 4.826 4.480 -0.038 0.000 0.347 390 M C 1.175 177.491 176.300 0.026 0.000 1.326 390 M CA -0.395 54.943 55.300 0.064 0.000 1.126 390 M CB 0.304 32.959 32.600 0.091 0.000 1.606 390 M HN 0.207 nan 8.290 nan 0.000 0.462 391 E N 4.069 124.259 120.200 -0.017 0.000 2.166 391 E HA 0.034 4.362 4.350 -0.038 0.000 0.192 391 E C -0.682 175.734 176.600 -0.307 0.000 0.967 391 E CA 0.904 57.168 56.400 -0.226 0.000 0.840 391 E CB 0.423 29.876 29.700 -0.411 0.000 0.795 391 E HN 0.662 nan 8.360 nan 0.000 0.470 392 Y N 0.337 120.711 120.300 0.124 0.000 2.485 392 Y HA 0.318 4.844 4.550 -0.040 0.000 0.345 392 Y C 0.190 176.200 175.900 0.183 0.000 0.998 392 Y CA -0.965 57.223 58.100 0.146 0.000 1.059 392 Y CB 2.017 40.548 38.460 0.119 0.000 1.234 392 Y HN -0.232 nan 8.280 nan 0.000 0.461 393 T N 0.305 115.089 114.554 0.384 0.000 2.900 393 T HA 0.670 4.997 4.350 -0.038 0.000 0.295 393 T C -1.410 173.453 174.700 0.273 0.000 1.044 393 T CA -0.816 61.474 62.100 0.315 0.000 0.995 393 T CB 1.854 70.921 68.868 0.331 0.000 1.072 393 T HN 0.576 nan 8.240 nan 0.000 0.473 394 L N 1.567 122.894 121.223 0.173 0.000 2.325 394 L HA 0.800 5.117 4.340 -0.038 0.000 0.278 394 L C -0.776 176.140 176.870 0.076 0.000 1.023 394 L CA -0.476 54.448 54.840 0.140 0.000 0.811 394 L CB 1.452 43.612 42.059 0.167 0.000 1.249 394 L HN 1.105 nan 8.230 nan 0.000 0.431 395 C N 5.039 124.402 119.300 0.106 0.000 2.381 395 C HA 0.627 5.064 4.460 -0.038 0.000 0.328 395 C C -0.648 174.355 174.990 0.022 0.000 1.190 395 C CA -0.697 58.359 59.018 0.064 0.000 1.369 395 C CB 0.329 28.158 27.740 0.147 0.000 2.029 395 C HN 0.868 nan 8.230 nan 0.000 0.448 396 N N 2.369 121.037 118.700 -0.054 0.000 2.472 396 N HA 0.713 5.430 4.740 -0.038 0.000 0.289 396 N C -1.028 174.256 175.510 -0.376 0.000 1.156 396 N CA -0.097 52.830 53.050 -0.206 0.000 0.940 396 N CB 1.987 40.313 38.487 -0.267 0.000 1.200 396 N HN 0.741 nan 8.380 nan 0.000 0.511 397 S N 0.646 115.954 115.700 -0.654 0.000 2.626 397 S HA 0.512 4.959 4.470 -0.038 0.000 0.275 397 S C -1.445 172.618 174.600 -0.895 0.000 1.175 397 S CA -0.586 57.203 58.200 -0.685 0.000 0.982 397 S CB 0.381 63.408 63.200 -0.289 0.000 1.093 397 S HN 0.367 nan 8.310 nan 0.000 0.472 398 F N 0.862 120.196 119.950 -1.026 0.000 2.598 398 F HA 0.916 5.419 4.527 -0.040 0.000 0.327 398 F C 0.888 176.483 175.800 -0.343 0.000 1.057 398 F CA -0.947 56.735 58.000 -0.530 0.000 0.957 398 F CB 2.251 41.044 39.000 -0.345 0.000 1.278 398 F HN 0.702 nan 8.300 nan 0.000 0.484 399 G N 0.075 108.946 108.800 0.119 0.000 2.677 399 G HA2 0.521 4.458 3.960 -0.038 0.000 0.291 399 G HA3 0.521 4.458 3.960 -0.038 0.000 0.291 399 G C -1.775 173.309 174.900 0.307 0.000 1.435 399 G CA -0.808 44.382 45.100 0.151 0.000 0.826 399 G HN 0.262 nan 8.290 nan 0.000 0.491 400 F N 1.013 121.029 119.950 0.110 0.000 2.604 400 F HA 0.333 4.837 4.527 -0.039 0.000 0.393 400 F C 1.663 177.512 175.800 0.082 0.000 1.043 400 F CA 1.405 59.471 58.000 0.110 0.000 1.227 400 F CB 0.628 39.692 39.000 0.107 0.000 1.016 400 F HN 1.300 nan 8.300 nan 0.000 0.556 401 G N 1.699 110.615 108.800 0.195 0.000 2.144 401 G HA2 0.032 3.969 3.960 -0.038 0.000 0.218 401 G HA3 0.032 3.969 3.960 -0.038 0.000 0.218 401 G C 0.868 175.836 174.900 0.114 0.000 0.988 401 G CA 0.194 45.359 45.100 0.108 0.000 0.659 401 G HN 1.826 nan 8.290 nan 0.000 0.522 402 G N -0.757 108.132 108.800 0.148 0.000 2.305 402 G HA2 0.030 3.967 3.960 -0.038 0.000 0.287 402 G HA3 0.030 3.967 3.960 -0.038 0.000 0.287 402 G C 0.458 175.430 174.900 0.119 0.000 1.036 402 G CA 1.457 46.634 45.100 0.129 0.000 0.887 402 G HN 2.004 nan 8.290 nan 0.000 0.505 403 T N 0.509 115.153 114.554 0.151 0.000 2.728 403 T HA 0.510 4.837 4.350 -0.038 0.000 0.296 403 T C 0.295 175.102 174.700 0.177 0.000 0.940 403 T CA -0.507 61.700 62.100 0.178 0.000 1.013 403 T CB 0.080 69.083 68.868 0.225 0.000 0.912 403 T HN 0.361 nan 8.240 nan 0.000 0.484 404 N N 3.052 121.864 118.700 0.187 0.000 2.335 404 N HA 0.724 5.441 4.740 -0.038 0.000 0.304 404 N C -0.338 175.295 175.510 0.206 0.000 1.135 404 N CA -0.667 52.514 53.050 0.218 0.000 0.817 404 N CB 2.216 40.813 38.487 0.184 0.000 1.294 404 N HN 0.800 nan 8.380 nan 0.000 0.497 405 G N -0.677 108.219 108.800 0.160 0.000 2.720 405 G HA2 0.567 4.504 3.960 -0.038 0.000 0.295 405 G HA3 0.567 4.504 3.960 -0.038 0.000 0.295 405 G C -1.536 173.439 174.900 0.124 0.000 1.437 405 G CA -0.295 44.891 45.100 0.143 0.000 0.886 405 G HN 0.383 nan 8.290 nan 0.000 0.509 406 S N -0.515 115.275 115.700 0.150 0.000 2.536 406 S HA 0.701 5.148 4.470 -0.038 0.000 0.271 406 S C -0.941 173.766 174.600 0.178 0.000 1.134 406 S CA -0.545 57.733 58.200 0.129 0.000 0.897 406 S CB 1.626 64.887 63.200 0.103 0.000 1.094 406 S HN 0.573 nan 8.310 nan 0.000 0.473 407 L N 2.660 123.953 121.223 0.116 0.000 2.386 407 L HA 0.637 4.954 4.340 -0.038 0.000 0.271 407 L C -1.177 175.647 176.870 -0.076 0.000 0.993 407 L CA -0.633 54.212 54.840 0.008 0.000 0.819 407 L CB 1.671 43.714 42.059 -0.026 0.000 1.294 407 L HN 0.546 nan 8.230 nan 0.000 0.414 408 I N 2.379 122.825 120.570 -0.206 0.000 2.378 408 I HA 0.389 4.536 4.170 -0.038 0.000 0.291 408 I C -0.845 175.101 176.117 -0.285 0.000 0.992 408 I CA -0.218 61.017 61.300 -0.108 0.000 1.154 408 I CB 1.481 39.452 38.000 -0.048 0.000 1.315 408 I HN 0.321 nan 8.210 nan 0.000 0.448 409 F N 5.432 125.476 119.950 0.156 0.000 2.507 409 F HA 0.565 5.072 4.527 -0.034 0.000 0.327 409 F C 0.139 176.070 175.800 0.218 0.000 1.068 409 F CA -0.603 57.486 58.000 0.149 0.000 0.965 409 F CB 1.711 40.770 39.000 0.098 0.000 1.192 409 F HN 0.252 nan 8.300 nan 0.000 0.476 410 K N 2.374 122.973 120.400 0.333 0.000 2.468 410 K HA 0.336 4.633 4.320 -0.038 0.000 0.252 410 K C -1.232 175.399 176.600 0.052 0.000 0.932 410 K CA -0.897 55.462 56.287 0.120 0.000 0.794 410 K CB 1.905 34.475 32.500 0.117 0.000 1.241 410 K HN 0.630 nan 8.250 nan 0.000 0.428 411 K N 4.279 124.641 120.400 -0.063 0.000 2.350 411 K HA 0.219 4.516 4.320 -0.038 0.000 0.279 411 K C -0.525 176.058 176.600 -0.029 0.000 1.027 411 K CA -0.240 56.033 56.287 -0.024 0.000 0.969 411 K CB 0.608 33.081 32.500 -0.045 0.000 0.954 411 K HN 0.544 nan 8.250 nan 0.000 0.474 412 I N 0.000 120.580 120.570 0.017 0.000 2.984 412 I HA 0.000 4.147 4.170 -0.038 0.000 0.288 412 I CA 0.000 61.317 61.300 0.028 0.000 1.566 412 I CB 0.000 38.049 38.000 0.081 0.000 1.214 412 I HN 0.000 nan 8.210 nan 0.000 0.494