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 1klk_1_A DATA FIRST_RESID 4 DATA SEQUENCE QKSLTLIVAL TTSYGIGRSN SLPWKLKKEI SYFKRVTSFV PTFDSFESMN DATA SEQUENCE VVLMGRKTWE SIPLQFRPLK GRINVVITRN ESLDLGNGIH SAKSLDHALE DATA SEQUENCE LLYRTYGSES SVQINRIFVI GGAQLYKAAM DHPKLDRIMA TIIYKDIHCD DATA SEQUENCE VFFPLKFRDK EWSSVWKKEK HSDLESWVGT KVPHGKINED GFDYEFEMWT DATA SEQUENCE RDL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.044 176.000 0.073 0.000 1.003 4 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 4 Q CB 0.000 28.839 28.738 0.168 0.000 1.108 5 K N 0.743 121.203 120.400 0.100 0.000 2.159 5 K HA 0.339 4.632 4.320 -0.045 0.000 0.242 5 K C 0.202 176.865 176.600 0.105 0.000 1.043 5 K CA -0.251 56.088 56.287 0.087 0.000 0.856 5 K CB 0.341 32.896 32.500 0.092 0.000 1.072 5 K HN 0.381 nan 8.250 nan 0.000 0.514 6 S N 0.271 116.024 115.700 0.087 0.000 2.592 6 S HA 0.225 4.668 4.470 -0.045 0.000 0.271 6 S C 0.012 174.649 174.600 0.062 0.000 1.326 6 S CA -0.609 57.644 58.200 0.087 0.000 1.024 6 S CB 0.306 63.562 63.200 0.092 0.000 0.921 6 S HN 0.250 nan 8.310 nan 0.000 0.527 7 L N 2.111 123.372 121.223 0.064 0.000 2.325 7 L HA 0.489 4.803 4.340 -0.045 0.000 0.278 7 L C -0.072 176.813 176.870 0.024 0.000 1.023 7 L CA -0.446 54.409 54.840 0.025 0.000 0.811 7 L CB 1.878 43.958 42.059 0.035 0.000 1.249 7 L HN 0.540 nan 8.230 nan 0.000 0.431 8 T N 3.619 118.157 114.554 -0.026 0.000 2.841 8 T HA 0.494 4.817 4.350 -0.045 0.000 0.283 8 T C -0.689 174.111 174.700 0.167 0.000 1.000 8 T CA -0.411 61.700 62.100 0.018 0.000 0.977 8 T CB 1.890 70.709 68.868 -0.082 0.000 0.979 8 T HN 0.345 nan 8.240 nan 0.000 0.446 9 L N 4.330 125.653 121.223 0.166 0.000 2.313 9 L HA 0.745 5.058 4.340 -0.045 0.000 0.283 9 L C -1.088 175.908 176.870 0.209 0.000 1.013 9 L CA -0.910 54.059 54.840 0.216 0.000 0.816 9 L CB 0.867 42.997 42.059 0.118 0.000 1.236 9 L HN 0.680 nan 8.230 nan 0.000 0.419 10 I N 5.881 126.645 120.570 0.323 0.000 2.436 10 I HA 0.637 4.780 4.170 -0.045 0.000 0.289 10 I C -1.609 174.675 176.117 0.278 0.000 1.010 10 I CA -0.487 60.981 61.300 0.281 0.000 1.098 10 I CB 1.852 40.040 38.000 0.313 0.000 1.266 10 I HN 0.490 nan 8.210 nan 0.000 0.434 11 V N 6.538 126.528 119.914 0.125 0.000 3.120 11 V HA 0.860 4.953 4.120 -0.045 0.000 0.303 11 V C -1.219 174.900 176.094 0.041 0.000 1.238 11 V CA -0.307 62.031 62.300 0.063 0.000 1.008 11 V CB 2.242 33.892 31.823 -0.289 0.000 1.064 11 V HN 0.827 nan 8.190 nan 0.000 0.434 12 A N 6.357 129.222 122.820 0.075 0.000 2.319 12 A HA 0.886 5.179 4.320 -0.045 0.000 0.310 12 A C -1.256 176.350 177.584 0.038 0.000 1.152 12 A CA -0.474 51.584 52.037 0.035 0.000 0.783 12 A CB 1.056 20.128 19.000 0.120 0.000 1.184 12 A HN 1.403 nan 8.150 nan 0.000 0.474 13 L N 0.573 121.714 121.223 -0.136 0.000 2.465 13 L HA 0.830 5.143 4.340 -0.045 0.000 0.257 13 L C 0.071 176.776 176.870 -0.275 0.000 0.988 13 L CA -0.488 54.282 54.840 -0.117 0.000 0.827 13 L CB 0.295 42.266 42.059 -0.146 0.000 1.397 13 L HN 0.698 nan 8.230 nan 0.000 0.410 14 T N -2.221 112.222 114.554 -0.185 0.000 2.732 14 T HA 0.291 4.614 4.350 -0.045 0.000 0.287 14 T C 1.342 175.852 174.700 -0.316 0.000 0.993 14 T CA 0.464 62.430 62.100 -0.223 0.000 0.966 14 T CB 0.083 68.922 68.868 -0.048 0.000 1.047 14 T HN 0.887 nan 8.240 nan 0.000 0.527 15 T N -2.083 112.309 114.554 -0.270 0.000 3.072 15 T HA -0.003 4.320 4.350 -0.045 0.000 0.266 15 T C 1.637 176.179 174.700 -0.264 0.000 1.127 15 T CA 0.560 62.470 62.100 -0.317 0.000 1.107 15 T CB -0.566 68.216 68.868 -0.143 0.000 0.910 15 T HN 0.729 nan 8.240 nan 0.000 0.513 16 S N -0.223 115.425 115.700 -0.087 0.000 2.582 16 S HA 0.221 4.664 4.470 -0.045 0.000 0.234 16 S C 0.221 175.011 174.600 0.318 0.000 0.961 16 S CA -0.879 57.392 58.200 0.118 0.000 0.953 16 S CB -0.967 62.332 63.200 0.165 0.000 0.800 16 S HN 0.473 nan 8.310 nan 0.000 0.471 17 Y N -0.223 120.136 120.300 0.098 0.000 4.409 17 Y HA -0.210 4.313 4.550 -0.044 0.000 0.228 17 Y C 1.057 177.106 175.900 0.249 0.000 1.108 17 Y CA 0.360 58.551 58.100 0.151 0.000 1.955 17 Y CB -2.032 36.554 38.460 0.210 0.000 1.615 17 Y HN 0.586 nan 8.280 nan 0.000 0.665 18 G N 1.030 109.974 108.800 0.240 0.000 2.403 18 G HA2 0.463 4.396 3.960 -0.045 0.000 0.259 18 G HA3 0.463 4.396 3.960 -0.045 0.000 0.259 18 G C 0.856 175.790 174.900 0.057 0.000 1.244 18 G CA 0.018 45.094 45.100 -0.039 0.000 0.849 18 G HN 0.739 nan 8.290 nan 0.000 0.532 19 I N -0.184 120.373 120.570 -0.022 0.000 4.310 19 I HA 0.593 4.737 4.170 -0.045 0.000 0.328 19 I C 0.443 176.520 176.117 -0.068 0.000 1.406 19 I CA -0.340 61.028 61.300 0.114 0.000 1.174 19 I CB 0.711 38.836 38.000 0.208 0.000 1.279 19 I HN 0.663 nan 8.210 nan 0.000 0.471 20 G N 1.397 110.074 108.800 -0.205 0.000 2.442 20 G HA2 0.542 4.475 3.960 -0.045 0.000 0.296 20 G HA3 0.542 4.475 3.960 -0.045 0.000 0.296 20 G C -2.132 172.622 174.900 -0.242 0.000 1.564 20 G CA -0.943 43.988 45.100 -0.281 0.000 0.828 20 G HN 0.184 nan 8.290 nan 0.000 0.571 21 R N 0.552 120.916 120.500 -0.227 0.000 2.483 21 R HA 0.669 4.982 4.340 -0.045 0.000 0.303 21 R C 0.203 176.434 176.300 -0.114 0.000 0.987 21 R CA 0.166 56.187 56.100 -0.133 0.000 0.881 21 R CB 0.791 31.038 30.300 -0.087 0.000 1.177 21 R HN 1.182 nan 8.270 nan 0.000 0.451 22 S N 4.068 119.724 115.700 -0.072 0.000 3.667 22 S HA -0.203 4.240 4.470 -0.045 0.000 0.405 22 S C -0.324 174.225 174.600 -0.085 0.000 0.913 22 S CA 1.086 59.249 58.200 -0.061 0.000 1.288 22 S CB -1.667 61.501 63.200 -0.053 0.000 0.905 22 S HN 1.048 nan 8.310 nan 0.000 0.550 23 N N -0.444 118.205 118.700 -0.086 0.000 2.701 23 N HA -0.237 4.477 4.740 -0.045 0.000 0.250 23 N C -0.223 175.205 175.510 -0.137 0.000 1.046 23 N CA 0.942 53.934 53.050 -0.096 0.000 0.733 23 N CB -0.446 37.999 38.487 -0.070 0.000 0.973 23 N HN 0.629 nan 8.380 nan 0.000 0.541 24 S N -0.788 114.804 115.700 -0.179 0.000 2.752 24 S HA 0.660 5.103 4.470 -0.045 0.000 0.284 24 S C -1.579 172.811 174.600 -0.350 0.000 1.189 24 S CA -0.794 57.264 58.200 -0.237 0.000 0.835 24 S CB 1.261 64.341 63.200 -0.200 0.000 1.192 24 S HN 0.179 nan 8.310 nan 0.000 0.506 25 L N 3.084 124.032 121.223 -0.459 0.000 2.280 25 L HA 0.467 4.780 4.340 -0.045 0.000 0.287 25 L C -1.670 174.766 176.870 -0.724 0.000 1.023 25 L CA -1.910 52.453 54.840 -0.796 0.000 0.819 25 L CB 1.919 43.398 42.059 -0.968 0.000 1.212 25 L HN 0.584 nan 8.230 nan 0.000 0.420 26 P HA -0.046 nan 4.420 nan 0.000 0.279 26 P C -1.228 176.092 177.300 0.034 0.000 1.451 26 P CA 0.279 63.245 63.100 -0.224 0.000 0.783 26 P CB -0.523 31.148 31.700 -0.049 0.000 1.490 27 W N -2.028 119.215 121.300 -0.095 0.000 3.275 27 W HA 0.518 5.151 4.660 -0.045 0.000 0.306 27 W C -1.594 174.779 176.519 -0.243 0.000 1.259 27 W CA -1.370 55.852 57.345 -0.206 0.000 1.194 27 W CB 0.662 29.802 29.460 -0.534 0.000 1.375 27 W HN -0.374 nan 8.180 nan 0.000 0.564 28 K N 3.054 123.486 120.400 0.054 0.000 2.540 28 K HA 0.468 4.761 4.320 -0.045 0.000 0.218 28 K C -1.674 174.926 176.600 -0.001 0.000 1.017 28 K CA -0.581 55.715 56.287 0.016 0.000 1.029 28 K CB 0.373 32.890 32.500 0.028 0.000 1.348 28 K HN 0.551 nan 8.250 nan 0.000 0.508 29 L N 3.489 124.708 121.223 -0.007 0.000 2.282 29 L HA 0.332 4.645 4.340 -0.045 0.000 0.288 29 L C 1.110 177.995 176.870 0.024 0.000 1.033 29 L CA 0.043 54.852 54.840 -0.052 0.000 0.807 29 L CB 1.587 43.488 42.059 -0.263 0.000 1.209 29 L HN 0.448 nan 8.230 nan 0.000 0.423 30 K N 1.766 122.213 120.400 0.077 0.000 2.166 30 K HA 0.025 4.318 4.320 -0.045 0.000 0.201 30 K C 1.622 178.306 176.600 0.140 0.000 1.052 30 K CA 0.704 57.051 56.287 0.100 0.000 0.969 30 K CB 0.312 32.872 32.500 0.100 0.000 0.761 30 K HN 0.465 nan 8.250 nan 0.000 0.459 31 K N 0.420 120.934 120.400 0.189 0.000 2.366 31 K HA -0.080 4.213 4.320 -0.045 0.000 0.198 31 K C 1.756 178.544 176.600 0.313 0.000 1.044 31 K CA 0.699 57.145 56.287 0.264 0.000 0.973 31 K CB 0.319 33.020 32.500 0.334 0.000 0.767 31 K HN 0.044 nan 8.250 nan 0.000 0.475 32 E N 0.992 121.309 120.200 0.195 0.000 2.051 32 E HA -0.100 4.223 4.350 -0.045 0.000 0.189 32 E C 1.844 178.577 176.600 0.222 0.000 0.979 32 E CA 0.624 57.123 56.400 0.167 0.000 0.803 32 E CB 0.113 29.720 29.700 -0.154 0.000 0.761 32 E HN 0.190 nan 8.360 nan 0.000 0.451 33 I N 1.370 122.035 120.570 0.159 0.000 2.423 33 I HA -0.211 3.932 4.170 -0.045 0.000 0.254 33 I C 2.225 178.486 176.117 0.241 0.000 1.151 33 I CA 0.974 62.391 61.300 0.195 0.000 1.421 33 I CB -1.186 36.898 38.000 0.141 0.000 1.079 33 I HN -0.023 nan 8.210 nan 0.000 0.431 34 S N -0.203 115.617 115.700 0.201 0.000 2.387 34 S HA -0.162 4.281 4.470 -0.045 0.000 0.226 34 S C 1.946 176.620 174.600 0.123 0.000 1.026 34 S CA 0.594 58.885 58.200 0.152 0.000 0.972 34 S CB -0.386 62.898 63.200 0.140 0.000 0.814 34 S HN 0.448 nan 8.310 nan 0.000 0.477 35 Y N 1.881 122.184 120.300 0.006 0.000 2.114 35 Y HA -0.194 4.301 4.550 -0.092 0.000 0.284 35 Y C 1.996 177.840 175.900 -0.093 0.000 1.143 35 Y CA 1.416 59.429 58.100 -0.145 0.000 1.135 35 Y CB -0.844 37.383 38.460 -0.388 0.000 0.980 35 Y HN 0.238 nan 8.280 nan 0.000 0.499 36 F N 1.525 121.406 119.950 -0.115 0.000 2.045 36 F HA -0.336 4.166 4.527 -0.042 0.000 0.297 36 F C 2.559 178.210 175.800 -0.249 0.000 1.114 36 F CA 2.768 60.654 58.000 -0.190 0.000 1.207 36 F CB -0.741 38.242 39.000 -0.028 0.000 0.964 36 F HN 0.102 nan 8.300 nan 0.000 0.486 37 K N -0.206 120.074 120.400 -0.200 0.000 2.057 37 K HA -0.190 4.103 4.320 -0.045 0.000 0.207 37 K C 2.365 178.770 176.600 -0.325 0.000 1.049 37 K CA 1.202 57.323 56.287 -0.277 0.000 0.931 37 K CB -0.148 32.340 32.500 -0.021 0.000 0.714 37 K HN 0.130 nan 8.250 nan 0.000 0.440 38 R N 0.521 120.866 120.500 -0.258 0.000 2.075 38 R HA -0.072 4.241 4.340 -0.045 0.000 0.232 38 R C 2.310 178.433 176.300 -0.295 0.000 1.126 38 R CA 1.025 56.994 56.100 -0.217 0.000 0.963 38 R CB -0.689 29.515 30.300 -0.161 0.000 0.858 38 R HN 0.143 nan 8.270 nan 0.000 0.435 39 V N 0.854 120.461 119.914 -0.511 0.000 2.295 39 V HA -0.218 3.875 4.120 -0.045 0.000 0.246 39 V C 2.461 178.182 176.094 -0.622 0.000 1.049 39 V CA 2.344 64.320 62.300 -0.539 0.000 1.024 39 V CB -0.989 30.370 31.823 -0.774 0.000 0.648 39 V HN 0.490 nan 8.190 nan 0.000 0.447 40 T N -3.329 110.658 114.554 -0.946 0.000 3.035 40 T HA -0.056 4.267 4.350 -0.045 0.000 0.268 40 T C 1.710 176.150 174.700 -0.433 0.000 1.109 40 T CA 1.420 62.854 62.100 -1.110 0.000 1.119 40 T CB -0.033 68.148 68.868 -1.146 0.000 0.900 40 T HN 0.367 nan 8.240 nan 0.000 0.503 41 S N 0.038 115.550 115.700 -0.315 0.000 2.497 41 S HA 0.352 4.795 4.470 -0.045 0.000 0.218 41 S C 0.159 174.696 174.600 -0.105 0.000 1.023 41 S CA -0.780 57.317 58.200 -0.172 0.000 0.913 41 S CB -0.234 62.868 63.200 -0.162 0.000 0.800 41 S HN 0.620 nan 8.310 nan 0.000 0.505 42 F N 4.061 123.877 119.950 -0.223 0.000 2.529 42 F HA 0.374 4.934 4.527 0.055 0.000 0.365 42 F C -0.249 175.418 175.800 -0.222 0.000 1.102 42 F CA -0.377 57.494 58.000 -0.215 0.000 1.271 42 F CB 0.713 39.576 39.000 -0.230 0.000 1.120 42 F HN -0.067 nan 8.300 nan 0.000 0.579 43 V N 4.265 123.456 119.914 -1.205 0.000 2.569 43 V HA 0.497 4.590 4.120 -0.045 0.000 0.301 43 V C -2.803 172.495 176.094 -1.327 0.000 1.044 43 V CA -2.454 59.268 62.300 -0.964 0.000 0.874 43 V CB 1.114 32.596 31.823 -0.568 0.000 1.002 43 V HN 0.649 nan 8.190 nan 0.000 0.424 44 P HA 0.173 nan 4.420 nan 0.000 0.262 44 P C 1.183 177.908 177.300 -0.958 0.000 1.182 44 P CA 0.418 62.892 63.100 -1.042 0.000 0.761 44 P CB 0.760 31.674 31.700 -1.311 0.000 0.795 45 T N 2.648 116.792 114.554 -0.683 0.000 2.720 45 T HA -0.177 4.146 4.350 -0.045 0.000 0.268 45 T C 1.306 175.840 174.700 -0.277 0.000 1.037 45 T CA 1.788 63.654 62.100 -0.389 0.000 1.144 45 T CB -0.815 67.948 68.868 -0.175 0.000 0.864 45 T HN 0.511 nan 8.240 nan 0.000 0.444 46 F N 1.730 121.647 119.950 -0.055 0.000 2.202 46 F HA 0.095 4.595 4.527 -0.045 0.000 0.301 46 F C 0.775 176.555 175.800 -0.032 0.000 1.082 46 F CA -0.391 57.592 58.000 -0.028 0.000 1.313 46 F CB -1.222 37.769 39.000 -0.015 0.000 1.024 46 F HN -0.021 nan 8.300 nan 0.000 0.495 47 D N 0.972 121.346 120.400 -0.045 0.000 2.352 47 D HA -0.028 4.585 4.640 -0.045 0.000 0.238 47 D C 0.322 176.623 176.300 0.002 0.000 1.286 47 D CA 0.137 54.160 54.000 0.038 0.000 0.923 47 D CB 0.555 41.289 40.800 -0.109 0.000 1.146 47 D HN 0.138 nan 8.370 nan 0.000 0.471 48 S N -0.118 115.597 115.700 0.025 0.000 2.563 48 S HA -0.097 4.346 4.470 -0.045 0.000 0.284 48 S C 1.213 175.838 174.600 0.043 0.000 1.331 48 S CA -0.437 57.795 58.200 0.054 0.000 1.047 48 S CB -0.029 63.203 63.200 0.053 0.000 0.859 48 S HN 0.370 nan 8.310 nan 0.000 0.514 49 F N 2.944 122.865 119.950 -0.049 0.000 2.091 49 F HA -0.084 4.419 4.527 -0.040 0.000 0.299 49 F C 1.960 177.721 175.800 -0.065 0.000 1.103 49 F CA 1.715 59.679 58.000 -0.060 0.000 1.228 49 F CB 0.074 39.050 39.000 -0.040 0.000 0.984 49 F HN 0.557 nan 8.300 nan 0.000 0.477 50 E N 0.974 121.249 120.200 0.125 0.000 2.320 50 E HA 0.062 4.385 4.350 -0.045 0.000 0.234 50 E C -0.140 176.431 176.600 -0.049 0.000 1.290 50 E CA -0.020 56.396 56.400 0.027 0.000 1.545 50 E CB -0.395 29.370 29.700 0.109 0.000 1.379 50 E HN 0.067 nan 8.360 nan 0.000 0.437 51 S N 0.737 116.366 115.700 -0.118 0.000 2.523 51 S HA 0.483 4.926 4.470 -0.045 0.000 0.275 51 S C -0.093 174.408 174.600 -0.165 0.000 1.281 51 S CA -0.375 57.746 58.200 -0.131 0.000 1.050 51 S CB 0.373 63.476 63.200 -0.161 0.000 0.937 51 S HN 0.295 nan 8.310 nan 0.000 0.492 52 M N 4.538 124.051 119.600 -0.144 0.000 2.619 52 M HA 0.525 4.978 4.480 -0.045 0.000 0.297 52 M C -1.089 175.137 176.300 -0.124 0.000 1.229 52 M CA -0.751 54.460 55.300 -0.147 0.000 0.860 52 M CB 1.700 34.209 32.600 -0.150 0.000 1.741 52 M HN 0.577 nan 8.290 nan 0.000 0.462 53 N N 0.629 119.279 118.700 -0.083 0.000 2.482 53 N HA 0.686 5.399 4.740 -0.045 0.000 0.279 53 N C -1.571 173.939 175.510 0.001 0.000 1.182 53 N CA -0.379 52.669 53.050 -0.003 0.000 0.969 53 N CB 1.853 40.413 38.487 0.121 0.000 1.201 53 N HN 0.403 nan 8.380 nan 0.000 0.523 54 V N 0.379 120.329 119.914 0.060 0.000 2.656 54 V HA 0.513 4.606 4.120 -0.045 0.000 0.307 54 V C -0.303 175.886 176.094 0.158 0.000 1.051 54 V CA -0.982 61.350 62.300 0.052 0.000 0.893 54 V CB 1.807 33.625 31.823 -0.008 0.000 0.999 54 V HN 0.466 nan 8.190 nan 0.000 0.426 55 V N 2.525 122.522 119.914 0.139 0.000 2.487 55 V HA 0.742 4.835 4.120 -0.045 0.000 0.298 55 V C -0.904 175.271 176.094 0.136 0.000 1.028 55 V CA -0.728 61.684 62.300 0.186 0.000 0.860 55 V CB 1.389 33.319 31.823 0.178 0.000 0.991 55 V HN 0.549 nan 8.190 nan 0.000 0.427 56 L N 6.597 127.897 121.223 0.127 0.000 2.309 56 L HA 0.839 5.152 4.340 -0.045 0.000 0.282 56 L C 0.058 176.970 176.870 0.071 0.000 1.036 56 L CA -0.252 54.629 54.840 0.069 0.000 0.806 56 L CB 1.504 43.585 42.059 0.036 0.000 1.220 56 L HN 1.006 nan 8.230 nan 0.000 0.429 57 M N 0.394 120.020 119.600 0.042 0.000 2.520 57 M HA 0.799 5.252 4.480 -0.045 0.000 0.283 57 M C -0.078 176.225 176.300 0.005 0.000 1.237 57 M CA -0.719 54.602 55.300 0.035 0.000 0.885 57 M CB 1.752 34.423 32.600 0.117 0.000 1.727 57 M HN 0.485 nan 8.290 nan 0.000 0.468 58 G N 0.807 109.596 108.800 -0.018 0.000 2.621 58 G HA2 0.294 4.227 3.960 -0.045 0.000 0.271 58 G HA3 0.294 4.227 3.960 -0.045 0.000 0.271 58 G C 0.202 175.126 174.900 0.040 0.000 1.236 58 G CA -0.540 44.550 45.100 -0.016 0.000 0.958 58 G HN 0.961 nan 8.290 nan 0.000 0.512 59 R N -0.407 120.112 120.500 0.031 0.000 2.075 59 R HA -0.002 4.311 4.340 -0.045 0.000 0.226 59 R C 2.280 178.652 176.300 0.120 0.000 1.114 59 R CA 1.177 57.323 56.100 0.076 0.000 0.972 59 R CB -0.242 30.079 30.300 0.035 0.000 0.869 59 R HN 0.539 nan 8.270 nan 0.000 0.437 60 K N -0.610 119.825 120.400 0.058 0.000 2.211 60 K HA -0.027 4.266 4.320 -0.045 0.000 0.203 60 K C 1.781 178.399 176.600 0.029 0.000 1.050 60 K CA 1.610 57.919 56.287 0.036 0.000 0.945 60 K CB 0.067 32.571 32.500 0.006 0.000 0.732 60 K HN 0.155 nan 8.250 nan 0.000 0.451 61 T N 0.495 115.072 114.554 0.038 0.000 2.985 61 T HA -0.115 4.208 4.350 -0.045 0.000 0.266 61 T C 1.106 175.855 174.700 0.082 0.000 1.076 61 T CA 0.542 62.653 62.100 0.019 0.000 1.135 61 T CB -0.054 68.812 68.868 -0.004 0.000 0.890 61 T HN 0.477 nan 8.240 nan 0.000 0.480 62 W N 2.159 123.434 121.300 -0.042 0.000 2.523 62 W HA 0.072 4.703 4.660 -0.047 0.000 0.278 62 W C 1.126 177.630 176.519 -0.025 0.000 1.236 62 W CA 0.501 57.831 57.345 -0.024 0.000 1.306 62 W CB 0.034 29.486 29.460 -0.013 0.000 1.101 62 W HN 0.337 nan 8.180 nan 0.000 0.577 63 E N 0.286 120.501 120.200 0.026 0.000 2.358 63 E HA -0.082 4.242 4.350 -0.045 0.000 0.195 63 E C 2.003 178.511 176.600 -0.154 0.000 1.010 63 E CA 0.986 57.330 56.400 -0.093 0.000 0.856 63 E CB -0.013 29.708 29.700 0.035 0.000 0.795 63 E HN 0.018 nan 8.360 nan 0.000 0.504 64 S N 0.598 116.218 115.700 -0.133 0.000 2.558 64 S HA 0.119 4.562 4.470 -0.045 0.000 0.217 64 S C 0.757 175.238 174.600 -0.197 0.000 0.975 64 S CA 0.118 58.230 58.200 -0.148 0.000 0.912 64 S CB 0.159 63.283 63.200 -0.127 0.000 0.776 64 S HN 0.142 nan 8.310 nan 0.000 0.526 65 I N 4.449 124.873 120.570 -0.244 0.000 2.337 65 I HA 0.201 4.344 4.170 -0.045 0.000 0.291 65 I C -2.259 173.712 176.117 -0.244 0.000 1.046 65 I CA -2.520 58.630 61.300 -0.250 0.000 1.324 65 I CB 0.852 38.706 38.000 -0.244 0.000 1.409 65 I HN -0.088 nan 8.210 nan 0.000 0.494 66 P HA -0.038 nan 4.420 nan 0.000 0.262 66 P C 0.949 178.201 177.300 -0.080 0.000 1.182 66 P CA 0.134 63.161 63.100 -0.121 0.000 0.761 66 P CB 0.862 32.503 31.700 -0.098 0.000 0.795 67 L N 2.034 123.192 121.223 -0.107 0.000 2.283 67 L HA -0.249 4.064 4.340 -0.045 0.000 0.217 67 L C 2.689 179.536 176.870 -0.039 0.000 1.104 67 L CA 1.675 56.455 54.840 -0.100 0.000 0.772 67 L CB -0.672 41.340 42.059 -0.078 0.000 0.899 67 L HN 0.505 nan 8.230 nan 0.000 0.439 68 Q N -1.007 118.802 119.800 0.016 0.000 2.311 68 Q HA -0.141 4.172 4.340 -0.045 0.000 0.203 68 Q C 1.878 177.911 176.000 0.055 0.000 0.954 68 Q CA 1.150 56.977 55.803 0.040 0.000 0.885 68 Q CB 0.147 28.930 28.738 0.076 0.000 0.963 68 Q HN 0.362 nan 8.270 nan 0.000 0.471 69 F N 0.897 120.789 119.950 -0.097 0.000 2.202 69 F HA 0.142 4.640 4.527 -0.048 0.000 0.279 69 F C 0.845 176.589 175.800 -0.092 0.000 1.077 69 F CA 0.474 58.423 58.000 -0.084 0.000 1.193 69 F CB -0.214 38.730 39.000 -0.094 0.000 1.090 69 F HN -0.034 nan 8.300 nan 0.000 0.516 70 R N 2.655 123.173 120.500 0.030 0.000 2.679 70 R HA 0.162 4.475 4.340 -0.045 0.000 0.268 70 R C -2.590 173.665 176.300 -0.076 0.000 1.044 70 R CA -1.259 54.777 56.100 -0.106 0.000 1.105 70 R CB -1.050 28.948 30.300 -0.503 0.000 0.989 70 R HN 0.064 nan 8.270 nan 0.000 0.447 71 P HA 0.111 nan 4.420 nan 0.000 0.282 71 P C -0.272 177.097 177.300 0.116 0.000 1.249 71 P CA -0.513 62.707 63.100 0.200 0.000 0.806 71 P CB 0.815 32.696 31.700 0.301 0.000 0.984 72 L N 2.657 123.975 121.223 0.159 0.000 2.597 72 L HA 0.053 4.366 4.340 -0.045 0.000 0.271 72 L C 1.287 178.183 176.870 0.045 0.000 1.157 72 L CA 0.248 55.150 54.840 0.105 0.000 0.928 72 L CB -0.609 41.548 42.059 0.163 0.000 1.216 72 L HN 0.305 nan 8.230 nan 0.000 0.481 73 K N 2.375 122.769 120.400 -0.009 0.000 2.276 73 K HA 0.203 4.496 4.320 -0.045 0.000 0.259 73 K C 1.236 177.810 176.600 -0.043 0.000 1.001 73 K CA 0.369 56.638 56.287 -0.031 0.000 0.927 73 K CB 0.371 32.834 32.500 -0.061 0.000 0.969 73 K HN 0.816 nan 8.250 nan 0.000 0.490 74 G N 1.251 110.023 108.800 -0.048 0.000 2.196 74 G HA2 -0.332 3.602 3.960 -0.045 0.000 0.268 74 G HA3 -0.332 3.602 3.960 -0.045 0.000 0.268 74 G C -0.068 174.791 174.900 -0.068 0.000 0.975 74 G CA 0.601 45.661 45.100 -0.066 0.000 0.648 74 G HN 0.578 nan 8.290 nan 0.000 0.538 75 R N -0.992 119.482 120.500 -0.043 0.000 2.795 75 R HA 0.669 4.982 4.340 -0.045 0.000 0.275 75 R C -0.097 176.195 176.300 -0.013 0.000 0.981 75 R CA -1.056 55.024 56.100 -0.033 0.000 0.917 75 R CB 1.497 31.785 30.300 -0.020 0.000 1.202 75 R HN 0.159 nan 8.270 nan 0.000 0.469 76 I N 2.176 122.730 120.570 -0.027 0.000 2.337 76 I HA 0.125 4.268 4.170 -0.045 0.000 0.291 76 I C -0.106 176.040 176.117 0.048 0.000 1.046 76 I CA 0.011 61.304 61.300 -0.012 0.000 1.324 76 I CB 0.479 38.408 38.000 -0.119 0.000 1.409 76 I HN 0.343 nan 8.210 nan 0.000 0.494 77 N N 6.235 124.970 118.700 0.059 0.000 2.426 77 N HA 0.449 5.162 4.740 -0.045 0.000 0.275 77 N C -1.073 174.451 175.510 0.024 0.000 1.019 77 N CA -0.422 52.664 53.050 0.060 0.000 0.941 77 N CB 2.536 41.074 38.487 0.086 0.000 1.123 77 N HN 0.214 nan 8.380 nan 0.000 0.486 78 V N 2.624 122.550 119.914 0.020 0.000 2.577 78 V HA 0.308 4.402 4.120 -0.045 0.000 0.303 78 V C -0.101 175.943 176.094 -0.084 0.000 1.042 78 V CA -0.804 61.490 62.300 -0.009 0.000 0.872 78 V CB 2.107 33.953 31.823 0.038 0.000 0.998 78 V HN 0.300 nan 8.190 nan 0.000 0.423 79 V N 5.596 125.399 119.914 -0.184 0.000 2.398 79 V HA 0.488 4.581 4.120 -0.045 0.000 0.286 79 V C -0.120 175.897 176.094 -0.129 0.000 1.026 79 V CA -0.580 61.593 62.300 -0.211 0.000 0.868 79 V CB 1.659 33.206 31.823 -0.459 0.000 0.982 79 V HN 0.577 nan 8.190 nan 0.000 0.443 80 I N 3.896 124.419 120.570 -0.079 0.000 2.365 80 I HA 0.545 4.688 4.170 -0.045 0.000 0.291 80 I C 0.282 176.364 176.117 -0.059 0.000 1.004 80 I CA 0.319 61.584 61.300 -0.059 0.000 1.311 80 I CB 1.249 39.226 38.000 -0.038 0.000 1.401 80 I HN 0.712 nan 8.210 nan 0.000 0.491 81 T N 6.026 120.543 114.554 -0.062 0.000 3.041 81 T HA 0.355 4.678 4.350 -0.045 0.000 0.321 81 T C 0.116 174.782 174.700 -0.057 0.000 1.184 81 T CA -0.674 61.394 62.100 -0.054 0.000 1.050 81 T CB 0.977 69.809 68.868 -0.060 0.000 1.159 81 T HN 0.648 nan 8.240 nan 0.000 0.469 82 R N 2.976 123.449 120.500 -0.045 0.000 3.192 82 R HA 0.330 4.643 4.340 -0.045 0.000 0.264 82 R C -0.230 176.044 176.300 -0.042 0.000 1.464 82 R CA -0.272 55.799 56.100 -0.048 0.000 1.309 82 R CB -0.216 30.065 30.300 -0.033 0.000 1.283 82 R HN 0.374 nan 8.270 nan 0.000 0.584 83 N N 0.281 118.955 118.700 -0.045 0.000 2.493 83 N HA 0.037 4.750 4.740 -0.045 0.000 0.279 83 N C -1.542 173.943 175.510 -0.041 0.000 1.082 83 N CA -0.521 52.508 53.050 -0.036 0.000 0.963 83 N CB 1.370 39.843 38.487 -0.023 0.000 1.627 83 N HN -0.168 nan 8.380 nan 0.000 0.499 84 E N 1.082 121.260 120.200 -0.038 0.000 1.972 84 E HA 0.220 4.543 4.350 -0.045 0.000 0.292 84 E C -0.403 176.180 176.600 -0.028 0.000 1.193 84 E CA -0.075 56.303 56.400 -0.037 0.000 1.228 84 E CB -0.221 29.459 29.700 -0.034 0.000 1.167 84 E HN 0.526 nan 8.360 nan 0.000 0.479 85 S N 0.167 115.850 115.700 -0.029 0.000 2.704 85 S HA 0.471 4.914 4.470 -0.045 0.000 0.305 85 S C 0.160 174.748 174.600 -0.020 0.000 1.107 85 S CA -1.029 57.161 58.200 -0.018 0.000 0.993 85 S CB 0.963 64.158 63.200 -0.008 0.000 1.110 85 S HN 0.351 nan 8.310 nan 0.000 0.534 86 L N 1.930 123.150 121.223 -0.006 0.000 2.562 86 L HA 0.105 4.418 4.340 -0.045 0.000 0.271 86 L C 0.311 177.184 176.870 0.005 0.000 1.167 86 L CA 0.057 54.896 54.840 -0.001 0.000 0.917 86 L CB 0.215 42.281 42.059 0.011 0.000 1.187 86 L HN 0.780 nan 8.230 nan 0.000 0.482 87 D N 3.233 123.620 120.400 -0.021 0.000 2.262 87 D HA 0.013 4.626 4.640 -0.045 0.000 0.212 87 D C 0.868 177.192 176.300 0.041 0.000 0.964 87 D CA 0.153 54.132 54.000 -0.034 0.000 0.875 87 D CB 0.300 41.003 40.800 -0.161 0.000 0.996 87 D HN 0.279 nan 8.370 nan 0.000 0.497 88 L N 0.875 122.111 121.223 0.021 0.000 3.671 88 L HA -0.133 4.180 4.340 -0.045 0.000 0.609 88 L C 0.044 176.948 176.870 0.057 0.000 1.251 88 L CA 0.664 55.528 54.840 0.039 0.000 0.934 88 L CB -1.425 40.669 42.059 0.059 0.000 1.496 88 L HN 0.136 nan 8.230 nan 0.000 0.854 89 G N 1.701 110.511 108.800 0.017 0.000 2.816 89 G HA2 0.533 4.466 3.960 -0.045 0.000 0.288 89 G HA3 0.533 4.466 3.960 -0.045 0.000 0.288 89 G C 0.568 175.466 174.900 -0.002 0.000 1.334 89 G CA -0.152 44.964 45.100 0.026 0.000 0.978 89 G HN 0.400 nan 8.290 nan 0.000 0.493 90 N N -0.380 118.320 118.700 0.001 0.000 2.434 90 N HA 0.327 5.040 4.740 -0.045 0.000 0.196 90 N C 0.911 176.393 175.510 -0.046 0.000 1.183 90 N CA 0.922 53.966 53.050 -0.009 0.000 0.849 90 N CB 0.824 39.315 38.487 0.007 0.000 0.992 90 N HN 0.963 nan 8.380 nan 0.000 0.460 91 G N -0.352 108.389 108.800 -0.097 0.000 2.332 91 G HA2 -0.118 3.815 3.960 -0.045 0.000 0.216 91 G HA3 -0.118 3.815 3.960 -0.045 0.000 0.216 91 G C -0.621 174.030 174.900 -0.416 0.000 1.041 91 G CA -0.682 44.298 45.100 -0.201 0.000 0.836 91 G HN 0.062 nan 8.290 nan 0.000 0.530 92 I N 3.961 124.368 120.570 -0.272 0.000 2.573 92 I HA 0.151 4.294 4.170 -0.045 0.000 0.295 92 I C 0.858 176.805 176.117 -0.284 0.000 1.141 92 I CA -0.403 60.708 61.300 -0.316 0.000 1.364 92 I CB -1.214 36.606 38.000 -0.299 0.000 1.447 92 I HN 0.210 nan 8.210 nan 0.000 0.571 93 H N 4.570 123.584 119.070 -0.093 0.000 2.757 93 H HA 0.348 4.876 4.556 -0.046 0.000 0.370 93 H C 0.485 175.731 175.328 -0.137 0.000 1.172 93 H CA -0.073 55.928 56.048 -0.080 0.000 1.426 93 H CB 0.828 30.576 29.762 -0.022 0.000 1.438 93 H HN 0.575 nan 8.280 nan 0.000 0.612 94 S N -0.277 115.436 115.700 0.022 0.000 2.543 94 S HA 0.752 5.195 4.470 -0.045 0.000 0.271 94 S C -0.908 173.671 174.600 -0.034 0.000 1.148 94 S CA -0.805 57.359 58.200 -0.059 0.000 0.914 94 S CB 2.196 65.329 63.200 -0.111 0.000 1.096 94 S HN 0.938 nan 8.310 nan 0.000 0.471 95 A N 1.894 124.688 122.820 -0.043 0.000 2.515 95 A HA 0.790 5.083 4.320 -0.045 0.000 0.296 95 A C 0.536 178.082 177.584 -0.064 0.000 1.094 95 A CA -0.886 51.133 52.037 -0.030 0.000 0.718 95 A CB 1.188 20.197 19.000 0.016 0.000 1.307 95 A HN 0.659 nan 8.150 nan 0.000 0.408 96 K N 0.276 120.592 120.400 -0.141 0.000 2.283 96 K HA -0.002 4.291 4.320 -0.045 0.000 0.202 96 K C 0.636 177.172 176.600 -0.107 0.000 1.048 96 K CA 1.625 57.781 56.287 -0.219 0.000 0.948 96 K CB -0.277 31.918 32.500 -0.508 0.000 0.742 96 K HN 0.974 nan 8.250 nan 0.000 0.458 97 S N -2.133 113.578 115.700 0.018 0.000 2.683 97 S HA 0.241 4.685 4.470 -0.045 0.000 0.269 97 S C 0.753 175.404 174.600 0.085 0.000 1.165 97 S CA -0.918 57.335 58.200 0.088 0.000 0.840 97 S CB 0.328 63.638 63.200 0.183 0.000 1.169 97 S HN -0.069 nan 8.310 nan 0.000 0.490 98 L N 0.989 122.238 121.223 0.042 0.000 2.012 98 L HA -0.102 4.211 4.340 -0.045 0.000 0.210 98 L C 1.972 178.813 176.870 -0.047 0.000 1.073 98 L CA 1.935 56.750 54.840 -0.041 0.000 0.748 98 L CB -0.694 41.294 42.059 -0.119 0.000 0.891 98 L HN 0.722 nan 8.230 nan 0.000 0.431 99 D N -1.137 119.278 120.400 0.025 0.000 2.144 99 D HA -0.175 4.439 4.640 -0.045 0.000 0.199 99 D C 1.998 178.225 176.300 -0.122 0.000 0.984 99 D CA 1.328 55.321 54.000 -0.011 0.000 0.834 99 D CB -0.146 40.659 40.800 0.009 0.000 0.955 99 D HN 0.454 nan 8.370 nan 0.000 0.465 100 H N 0.768 119.823 119.070 -0.026 0.000 2.363 100 H HA 0.117 4.646 4.556 -0.045 0.000 0.301 100 H C 2.128 177.402 175.328 -0.089 0.000 1.074 100 H CA 1.277 57.299 56.048 -0.043 0.000 1.354 100 H CB -0.251 29.491 29.762 -0.032 0.000 1.397 100 H HN 0.082 nan 8.280 nan 0.000 0.516 101 A N 1.009 123.839 122.820 0.017 0.000 1.892 101 A HA -0.180 4.113 4.320 -0.045 0.000 0.218 101 A C 2.287 179.753 177.584 -0.196 0.000 1.188 101 A CA 1.671 53.666 52.037 -0.071 0.000 0.631 101 A CB -0.971 17.992 19.000 -0.061 0.000 0.822 101 A HN 0.356 nan 8.150 nan 0.000 0.447 102 L N -0.809 120.258 121.223 -0.260 0.000 2.131 102 L HA -0.170 4.143 4.340 -0.045 0.000 0.210 102 L C 2.710 179.091 176.870 -0.814 0.000 1.092 102 L CA 1.503 56.004 54.840 -0.566 0.000 0.759 102 L CB -0.499 41.342 42.059 -0.364 0.000 0.903 102 L HN 0.475 nan 8.230 nan 0.000 0.435 103 E N 0.393 120.391 120.200 -0.337 0.000 2.152 103 E HA -0.184 4.140 4.350 -0.045 0.000 0.192 103 E C 2.196 178.714 176.600 -0.137 0.000 0.983 103 E CA 0.791 57.101 56.400 -0.150 0.000 0.818 103 E CB 0.107 29.762 29.700 -0.074 0.000 0.758 103 E HN 0.302 nan 8.360 nan 0.000 0.467 104 L N 0.934 122.058 121.223 -0.164 0.000 2.056 104 L HA -0.110 4.203 4.340 -0.045 0.000 0.207 104 L C 2.421 179.180 176.870 -0.185 0.000 1.078 104 L CA 1.064 55.811 54.840 -0.155 0.000 0.749 104 L CB -0.936 41.030 42.059 -0.155 0.000 0.901 104 L HN 0.191 nan 8.230 nan 0.000 0.433 105 L N -1.607 119.486 121.223 -0.216 0.000 1.976 105 L HA -0.284 4.029 4.340 -0.045 0.000 0.209 105 L C 2.649 179.564 176.870 0.076 0.000 1.071 105 L CA 1.321 56.127 54.840 -0.057 0.000 0.746 105 L CB -1.011 40.919 42.059 -0.214 0.000 0.890 105 L HN 0.158 nan 8.230 nan 0.000 0.432 106 Y N -0.032 120.296 120.300 0.046 0.000 2.207 106 Y HA -0.259 4.263 4.550 -0.046 0.000 0.287 106 Y C 2.784 178.685 175.900 0.002 0.000 1.156 106 Y CA 1.278 59.398 58.100 0.033 0.000 1.182 106 Y CB -0.947 37.521 38.460 0.013 0.000 0.979 106 Y HN 0.138 nan 8.280 nan 0.000 0.521 107 R N -0.243 120.320 120.500 0.105 0.000 2.057 107 R HA -0.110 4.204 4.340 -0.045 0.000 0.229 107 R C 2.103 178.360 176.300 -0.072 0.000 1.136 107 R CA 1.955 58.064 56.100 0.015 0.000 0.952 107 R CB -0.433 29.858 30.300 -0.016 0.000 0.848 107 R HN 0.207 nan 8.270 nan 0.000 0.430 108 T N -0.409 114.037 114.554 -0.181 0.000 2.777 108 T HA -0.092 4.231 4.350 -0.045 0.000 0.266 108 T C -0.262 174.111 174.700 -0.544 0.000 1.040 108 T CA 1.191 63.034 62.100 -0.428 0.000 1.141 108 T CB -0.132 68.315 68.868 -0.701 0.000 0.868 108 T HN 0.156 nan 8.240 nan 0.000 0.444 109 Y N 0.501 120.797 120.300 -0.006 0.000 2.356 109 Y HA 0.640 5.165 4.550 -0.041 0.000 0.334 109 Y C 0.772 176.702 175.900 0.051 0.000 0.958 109 Y CA -0.728 57.386 58.100 0.023 0.000 1.196 109 Y CB 1.584 40.056 38.460 0.020 0.000 1.137 109 Y HN 0.178 nan 8.280 nan 0.000 0.485 110 G N 0.423 109.307 108.800 0.140 0.000 3.078 110 G HA2 0.086 4.019 3.960 -0.045 0.000 0.131 110 G HA3 0.086 4.019 3.960 -0.045 0.000 0.131 110 G C 0.685 175.625 174.900 0.066 0.000 1.219 110 G CA 0.049 45.208 45.100 0.099 0.000 1.319 110 G HN 0.456 nan 8.290 nan 0.000 0.653 111 S N 0.664 116.388 115.700 0.040 0.000 2.357 111 S HA -0.058 4.386 4.470 -0.045 0.000 0.221 111 S C 1.721 176.337 174.600 0.026 0.000 1.031 111 S CA 2.099 60.316 58.200 0.029 0.000 0.982 111 S CB -0.344 62.866 63.200 0.017 0.000 0.853 111 S HN 0.661 nan 8.310 nan 0.000 0.458 112 E N 1.986 122.197 120.200 0.018 0.000 2.485 112 E HA 0.287 4.610 4.350 -0.045 0.000 0.194 112 E C 0.399 177.008 176.600 0.016 0.000 1.098 112 E CA 0.017 56.423 56.400 0.010 0.000 0.878 112 E CB -0.372 29.326 29.700 -0.004 0.000 0.939 112 E HN 0.352 nan 8.360 nan 0.000 0.503 113 S N -0.633 115.090 115.700 0.040 0.000 2.501 113 S HA 0.420 4.863 4.470 -0.045 0.000 0.301 113 S C 0.260 174.909 174.600 0.082 0.000 1.096 113 S CA -0.740 57.502 58.200 0.070 0.000 1.063 113 S CB 1.383 64.660 63.200 0.128 0.000 1.042 113 S HN 0.130 nan 8.310 nan 0.000 0.494 114 S N 2.094 117.847 115.700 0.088 0.000 2.597 114 S HA 0.247 4.690 4.470 -0.045 0.000 0.224 114 S C -0.458 174.202 174.600 0.100 0.000 0.955 114 S CA -0.312 57.937 58.200 0.081 0.000 0.933 114 S CB 0.077 63.317 63.200 0.068 0.000 0.788 114 S HN 0.567 nan 8.310 nan 0.000 0.488 115 V N 2.318 122.314 119.914 0.135 0.000 2.525 115 V HA 0.459 4.552 4.120 -0.045 0.000 0.299 115 V C -0.896 175.276 176.094 0.129 0.000 1.034 115 V CA -0.863 61.514 62.300 0.128 0.000 0.863 115 V CB 1.762 33.697 31.823 0.186 0.000 0.999 115 V HN 0.092 nan 8.190 nan 0.000 0.423 116 Q N 3.798 123.625 119.800 0.046 0.000 2.282 116 Q HA 0.553 4.866 4.340 -0.045 0.000 0.260 116 Q C -0.623 175.356 176.000 -0.035 0.000 0.964 116 Q CA -0.837 54.987 55.803 0.035 0.000 0.880 116 Q CB 2.830 31.587 28.738 0.031 0.000 1.286 116 Q HN 0.554 nan 8.270 nan 0.000 0.445 117 I N 2.620 123.180 120.570 -0.015 0.000 2.436 117 I HA 0.006 4.149 4.170 -0.045 0.000 0.289 117 I C 1.405 177.504 176.117 -0.030 0.000 1.083 117 I CA 0.472 61.741 61.300 -0.051 0.000 1.372 117 I CB -0.113 37.901 38.000 0.024 0.000 1.408 117 I HN 0.695 nan 8.210 nan 0.000 0.516 118 N N 6.499 125.159 118.700 -0.066 0.000 2.308 118 N HA 0.146 4.859 4.740 -0.045 0.000 0.224 118 N C 0.283 175.755 175.510 -0.062 0.000 1.024 118 N CA -0.177 52.831 53.050 -0.070 0.000 1.118 118 N CB 0.661 39.075 38.487 -0.122 0.000 1.399 118 N HN 0.482 nan 8.380 nan 0.000 0.594 119 R N 0.452 120.895 120.500 -0.095 0.000 2.604 119 R HA 0.517 4.830 4.340 -0.045 0.000 0.287 119 R C -0.809 175.370 176.300 -0.202 0.000 0.970 119 R CA -0.496 55.501 56.100 -0.172 0.000 0.946 119 R CB 1.996 32.121 30.300 -0.291 0.000 1.127 119 R HN 0.350 nan 8.270 nan 0.000 0.473 120 I N 2.836 123.250 120.570 -0.259 0.000 2.362 120 I HA 0.311 4.454 4.170 -0.045 0.000 0.289 120 I C -0.922 175.035 176.117 -0.267 0.000 0.994 120 I CA -0.460 60.744 61.300 -0.160 0.000 1.158 120 I CB 0.984 38.944 38.000 -0.067 0.000 1.315 120 I HN 0.317 nan 8.210 nan 0.000 0.451 121 F N 5.330 125.321 119.950 0.068 0.000 2.458 121 F HA 0.418 4.916 4.527 -0.047 0.000 0.336 121 F C 0.145 176.003 175.800 0.097 0.000 1.114 121 F CA -0.844 57.213 58.000 0.095 0.000 0.987 121 F CB 1.851 40.894 39.000 0.073 0.000 1.130 121 F HN 0.008 nan 8.300 nan 0.000 0.458 122 V N 5.686 125.785 119.914 0.308 0.000 2.304 122 V HA 0.114 4.208 4.120 -0.045 0.000 0.262 122 V C 0.950 177.220 176.094 0.293 0.000 1.061 122 V CA -0.336 62.099 62.300 0.225 0.000 0.872 122 V CB 0.401 32.340 31.823 0.192 0.000 1.077 122 V HN 0.735 nan 8.190 nan 0.000 0.480 123 I N 2.220 122.939 120.570 0.249 0.000 3.686 123 I HA 0.592 4.735 4.170 -0.045 0.000 0.308 123 I C 0.831 177.022 176.117 0.123 0.000 1.254 123 I CA 0.492 61.967 61.300 0.291 0.000 1.175 123 I CB -0.603 37.613 38.000 0.361 0.000 1.009 123 I HN 0.647 nan 8.210 nan 0.000 0.459 124 G N 0.017 108.718 108.800 -0.164 0.000 2.479 124 G HA2 0.385 4.318 3.960 -0.045 0.000 0.686 124 G HA3 0.385 4.318 3.960 -0.045 0.000 0.686 124 G C -0.266 174.262 174.900 -0.621 0.000 1.295 124 G CA -0.330 44.322 45.100 -0.747 0.000 0.922 124 G HN 1.461 nan 8.290 nan 0.000 0.582 125 G N -1.658 106.728 108.800 -0.691 0.000 3.326 125 G HA2 0.559 4.493 3.960 -0.045 0.000 0.681 125 G HA3 0.559 4.493 3.960 -0.045 0.000 0.681 125 G C 0.979 175.694 174.900 -0.307 0.000 1.255 125 G CA 0.824 45.740 45.100 -0.307 0.000 0.976 125 G HN 2.423 nan 8.290 nan 0.000 0.563 126 A N 1.757 124.581 122.820 0.007 0.000 1.896 126 A HA -0.214 4.079 4.320 -0.045 0.000 0.220 126 A C 2.306 179.931 177.584 0.068 0.000 1.206 126 A CA 2.642 54.779 52.037 0.168 0.000 0.647 126 A CB -0.570 18.517 19.000 0.146 0.000 0.828 126 A HN 0.920 nan 8.150 nan 0.000 0.455 127 Q N -1.569 118.236 119.800 0.009 0.000 2.124 127 Q HA -0.127 4.186 4.340 -0.045 0.000 0.202 127 Q C 2.049 178.038 176.000 -0.019 0.000 0.977 127 Q CA 1.434 57.237 55.803 -0.001 0.000 0.850 127 Q CB -0.240 28.496 28.738 -0.004 0.000 0.901 127 Q HN 0.599 nan 8.270 nan 0.000 0.429 128 L N -0.577 120.600 121.223 -0.078 0.000 2.313 128 L HA -0.102 4.211 4.340 -0.045 0.000 0.214 128 L C 1.521 178.372 176.870 -0.031 0.000 1.119 128 L CA 1.096 55.887 54.840 -0.081 0.000 0.809 128 L CB -0.122 41.854 42.059 -0.138 0.000 0.933 128 L HN 0.120 nan 8.230 nan 0.000 0.449 129 Y N -0.240 120.057 120.300 -0.005 0.000 2.133 129 Y HA -0.214 4.308 4.550 -0.046 0.000 0.287 129 Y C 2.613 178.432 175.900 -0.135 0.000 1.134 129 Y CA 1.493 59.564 58.100 -0.047 0.000 1.133 129 Y CB -0.735 37.670 38.460 -0.091 0.000 0.987 129 Y HN 0.100 nan 8.280 nan 0.000 0.502 130 K N 0.657 121.067 120.400 0.016 0.000 2.113 130 K HA -0.169 4.124 4.320 -0.045 0.000 0.208 130 K C 2.102 178.708 176.600 0.010 0.000 1.047 130 K CA 1.488 57.745 56.287 -0.050 0.000 0.928 130 K CB -0.616 31.862 32.500 -0.038 0.000 0.716 130 K HN 0.223 nan 8.250 nan 0.000 0.446 131 A N 0.200 123.042 122.820 0.038 0.000 1.898 131 A HA 0.028 4.321 4.320 -0.045 0.000 0.216 131 A C 2.346 179.987 177.584 0.096 0.000 1.181 131 A CA 1.807 53.881 52.037 0.062 0.000 0.620 131 A CB -0.927 18.102 19.000 0.048 0.000 0.819 131 A HN 0.408 nan 8.150 nan 0.000 0.442 132 A N -1.082 121.795 122.820 0.095 0.000 1.969 132 A HA -0.038 4.256 4.320 -0.045 0.000 0.218 132 A C 2.079 179.750 177.584 0.144 0.000 1.169 132 A CA 1.721 53.831 52.037 0.121 0.000 0.635 132 A CB -0.406 18.683 19.000 0.148 0.000 0.810 132 A HN 0.410 nan 8.150 nan 0.000 0.445 133 M N 0.034 119.686 119.600 0.087 0.000 2.319 133 M HA -0.050 4.404 4.480 -0.045 0.000 0.265 133 M C 0.710 177.064 176.300 0.090 0.000 1.068 133 M CA 1.027 56.365 55.300 0.064 0.000 1.118 133 M CB -1.131 31.422 32.600 -0.079 0.000 1.395 133 M HN 0.309 nan 8.290 nan 0.000 0.435 134 D N -1.295 119.160 120.400 0.090 0.000 2.347 134 D HA -0.029 4.585 4.640 -0.045 0.000 0.213 134 D C 0.460 176.824 176.300 0.106 0.000 0.985 134 D CA 0.397 54.450 54.000 0.089 0.000 0.879 134 D CB -0.253 40.592 40.800 0.075 0.000 0.919 134 D HN 0.359 nan 8.370 nan 0.000 0.526 135 H N 1.781 120.883 119.070 0.054 0.000 2.722 135 H HA 0.077 4.606 4.556 -0.045 0.000 0.328 135 H C -1.346 174.011 175.328 0.049 0.000 1.067 135 H CA -1.186 54.892 56.048 0.051 0.000 1.447 135 H CB 1.417 31.213 29.762 0.057 0.000 1.469 135 H HN -0.160 nan 8.280 nan 0.000 0.544 136 P HA -0.098 nan 4.420 nan 0.000 0.239 136 P C 0.152 177.443 177.300 -0.014 0.000 1.184 136 P CA 0.778 63.803 63.100 -0.125 0.000 0.760 136 P CB 0.459 32.051 31.700 -0.180 0.000 0.884 137 K N -0.862 119.639 120.400 0.169 0.000 2.367 137 K HA 0.194 4.487 4.320 -0.045 0.000 0.195 137 K C 1.108 177.830 176.600 0.203 0.000 1.060 137 K CA -0.430 56.003 56.287 0.242 0.000 1.022 137 K CB -0.068 32.657 32.500 0.375 0.000 0.894 137 K HN 0.247 nan 8.250 nan 0.000 0.540 138 L N 3.629 124.990 121.223 0.230 0.000 2.490 138 L HA -0.036 4.277 4.340 -0.045 0.000 0.274 138 L C 0.334 177.299 176.870 0.157 0.000 1.201 138 L CA 1.174 56.126 54.840 0.186 0.000 0.869 138 L CB 0.526 42.717 42.059 0.220 0.000 1.123 138 L HN 0.318 nan 8.230 nan 0.000 0.484 139 D N 3.376 123.866 120.400 0.151 0.000 2.368 139 D HA 0.044 4.657 4.640 -0.045 0.000 0.305 139 D C 0.398 176.805 176.300 0.177 0.000 1.143 139 D CA -0.270 53.788 54.000 0.097 0.000 0.847 139 D CB 0.709 41.530 40.800 0.034 0.000 1.357 139 D HN 0.405 nan 8.370 nan 0.000 0.526 140 R N 0.387 120.984 120.500 0.161 0.000 2.744 140 R HA 0.714 5.028 4.340 -0.045 0.000 0.279 140 R C -1.383 174.942 176.300 0.042 0.000 0.977 140 R CA -0.632 55.508 56.100 0.066 0.000 0.906 140 R CB 2.000 32.159 30.300 -0.235 0.000 1.197 140 R HN -0.077 nan 8.270 nan 0.000 0.463 141 I N 4.831 125.394 120.570 -0.012 0.000 2.503 141 I HA 0.273 4.416 4.170 -0.045 0.000 0.282 141 I C -0.555 175.555 176.117 -0.012 0.000 1.059 141 I CA -0.662 60.531 61.300 -0.179 0.000 1.081 141 I CB 1.847 39.429 38.000 -0.697 0.000 1.210 141 I HN 0.410 nan 8.210 nan 0.000 0.450 142 M N 5.388 125.022 119.600 0.057 0.000 2.108 142 M HA 0.496 4.949 4.480 -0.045 0.000 0.347 142 M C 0.064 176.473 176.300 0.180 0.000 1.326 142 M CA -0.063 55.352 55.300 0.191 0.000 1.126 142 M CB 0.840 33.594 32.600 0.258 0.000 1.606 142 M HN 0.594 nan 8.290 nan 0.000 0.462 143 A N 3.281 126.244 122.820 0.238 0.000 2.350 143 A HA 0.821 5.114 4.320 -0.045 0.000 0.324 143 A C -0.262 177.452 177.584 0.217 0.000 1.118 143 A CA -0.525 51.613 52.037 0.169 0.000 0.783 143 A CB 1.048 20.149 19.000 0.168 0.000 1.236 143 A HN 0.660 nan 8.150 nan 0.000 0.457 144 T N 3.709 118.333 114.554 0.116 0.000 2.791 144 T HA 0.456 4.779 4.350 -0.045 0.000 0.288 144 T C -0.296 174.323 174.700 -0.136 0.000 0.999 144 T CA -0.201 61.947 62.100 0.079 0.000 0.952 144 T CB 0.305 69.225 68.868 0.087 0.000 0.938 144 T HN 0.428 nan 8.240 nan 0.000 0.444 145 I N 4.352 124.796 120.570 -0.210 0.000 2.304 145 I HA 0.365 4.508 4.170 -0.045 0.000 0.291 145 I C -0.161 175.625 176.117 -0.553 0.000 1.018 145 I CA -1.016 60.014 61.300 -0.449 0.000 1.260 145 I CB 0.479 38.105 38.000 -0.622 0.000 1.390 145 I HN 0.481 nan 8.210 nan 0.000 0.475 146 I N 7.109 127.364 120.570 -0.525 0.000 2.312 146 I HA 0.087 4.230 4.170 -0.045 0.000 0.291 146 I C 0.136 176.041 176.117 -0.353 0.000 1.031 146 I CA -0.158 60.903 61.300 -0.399 0.000 1.293 146 I CB 0.138 37.810 38.000 -0.547 0.000 1.403 146 I HN 0.265 nan 8.210 nan 0.000 0.484 147 Y N 6.011 126.280 120.300 -0.052 0.000 3.007 147 Y HA 0.297 4.818 4.550 -0.048 0.000 0.390 147 Y C 0.615 176.492 175.900 -0.038 0.000 1.065 147 Y CA -0.165 57.901 58.100 -0.056 0.000 1.845 147 Y CB -0.284 38.139 38.460 -0.062 0.000 1.828 147 Y HN 0.398 nan 8.280 nan 0.000 0.458 148 K N 0.499 120.933 120.400 0.056 0.000 2.652 148 K HA 0.150 4.443 4.320 -0.045 0.000 0.249 148 K C -1.415 175.215 176.600 0.049 0.000 0.986 148 K CA -0.572 55.744 56.287 0.049 0.000 0.867 148 K CB 0.846 33.364 32.500 0.031 0.000 1.201 148 K HN 0.043 nan 8.250 nan 0.000 0.450 149 D N 4.429 124.859 120.400 0.049 0.000 2.540 149 D HA 0.067 4.680 4.640 -0.045 0.000 0.237 149 D C 0.041 176.400 176.300 0.099 0.000 1.181 149 D CA 0.250 54.288 54.000 0.062 0.000 1.119 149 D CB -0.070 40.764 40.800 0.057 0.000 1.119 149 D HN 0.331 nan 8.370 nan 0.000 0.498 150 I N 1.247 121.900 120.570 0.139 0.000 2.779 150 I HA 0.005 4.148 4.170 -0.045 0.000 0.285 150 I C 1.009 177.232 176.117 0.178 0.000 1.134 150 I CA -0.329 61.093 61.300 0.203 0.000 1.398 150 I CB 0.668 38.870 38.000 0.337 0.000 1.404 150 I HN 0.326 nan 8.210 nan 0.000 0.587 151 H N 4.742 123.883 119.070 0.119 0.000 2.864 151 H HA 0.274 4.804 4.556 -0.045 0.000 0.281 151 H C -0.777 174.580 175.328 0.049 0.000 1.093 151 H CA -0.259 55.846 56.048 0.095 0.000 1.453 151 H CB 0.612 30.421 29.762 0.078 0.000 1.462 151 H HN 0.603 nan 8.280 nan 0.000 0.480 152 C N 2.895 122.173 119.300 -0.037 0.000 2.967 152 C HA 0.249 4.682 4.460 -0.045 0.000 0.372 152 C C 0.693 175.598 174.990 -0.142 0.000 1.455 152 C CA -0.576 58.359 59.018 -0.137 0.000 1.638 152 C CB 1.689 29.204 27.740 -0.375 0.000 2.096 152 C HN 0.939 nan 8.230 nan 0.000 0.466 153 D N -1.241 119.020 120.400 -0.232 0.000 2.704 153 D HA 0.282 4.895 4.640 -0.045 0.000 0.291 153 D C -0.876 175.386 176.300 -0.062 0.000 1.610 153 D CA 0.144 54.137 54.000 -0.011 0.000 0.807 153 D CB -0.380 40.470 40.800 0.083 0.000 1.233 153 D HN 0.251 nan 8.370 nan 0.000 0.445 154 V N 0.684 120.335 119.914 -0.438 0.000 2.733 154 V HA 0.644 4.738 4.120 -0.045 0.000 0.306 154 V C -1.322 174.478 176.094 -0.490 0.000 1.084 154 V CA -0.684 61.495 62.300 -0.202 0.000 0.905 154 V CB 1.631 33.393 31.823 -0.102 0.000 1.010 154 V HN 0.030 nan 8.190 nan 0.000 0.424 155 F N 2.688 122.716 119.950 0.130 0.000 2.588 155 F HA 0.617 5.117 4.527 -0.044 0.000 0.314 155 F C -0.412 175.520 175.800 0.220 0.000 1.069 155 F CA -1.033 57.076 58.000 0.182 0.000 0.931 155 F CB 1.539 40.623 39.000 0.141 0.000 1.260 155 F HN 0.416 nan 8.300 nan 0.000 0.465 156 F N 5.403 125.533 119.950 0.301 0.000 2.495 156 F HA 0.273 4.775 4.527 -0.041 0.000 0.365 156 F C -1.098 174.756 175.800 0.089 0.000 1.090 156 F CA -2.147 55.949 58.000 0.160 0.000 1.235 156 F CB 0.742 39.839 39.000 0.160 0.000 1.119 156 F HN 0.270 nan 8.300 nan 0.000 0.562 157 P HA -0.156 nan 4.420 nan 0.000 0.214 157 P C 0.013 177.138 177.300 -0.292 0.000 1.163 157 P CA 1.408 64.319 63.100 -0.315 0.000 0.883 157 P CB 0.436 31.942 31.700 -0.324 0.000 0.788 158 L N 0.073 121.033 121.223 -0.439 0.000 2.317 158 L HA 0.292 4.606 4.340 -0.045 0.000 0.281 158 L C 0.683 177.439 176.870 -0.190 0.000 1.024 158 L CA -0.808 53.879 54.840 -0.255 0.000 0.810 158 L CB 1.674 43.487 42.059 -0.410 0.000 1.240 158 L HN -0.227 nan 8.230 nan 0.000 0.427 159 K N 3.815 124.052 120.400 -0.271 0.000 2.278 159 K HA 0.073 4.366 4.320 -0.045 0.000 0.237 159 K C 0.719 177.251 176.600 -0.114 0.000 1.229 159 K CA -0.134 55.830 56.287 -0.538 0.000 1.155 159 K CB -0.074 32.234 32.500 -0.320 0.000 1.590 159 K HN 0.481 nan 8.250 nan 0.000 0.290 160 F N -0.378 119.384 119.950 -0.313 0.000 2.502 160 F HA 0.010 4.508 4.527 -0.048 0.000 0.298 160 F C 1.286 176.893 175.800 -0.322 0.000 1.111 160 F CA 0.311 58.046 58.000 -0.441 0.000 1.445 160 F CB -0.150 38.212 39.000 -1.064 0.000 1.081 160 F HN 0.078 nan 8.300 nan 0.000 0.558 161 R N 0.296 120.280 120.500 -0.860 0.000 2.254 161 R HA 0.066 4.379 4.340 -0.045 0.000 0.195 161 R C 0.027 176.304 176.300 -0.039 0.000 0.957 161 R CA 0.147 55.841 56.100 -0.676 0.000 1.024 161 R CB -0.290 29.536 30.300 -0.790 0.000 0.952 161 R HN 0.268 nan 8.270 nan 0.000 0.484 162 D N 0.778 121.236 120.400 0.097 0.000 2.398 162 D HA -0.012 4.601 4.640 -0.045 0.000 0.247 162 D C 0.869 177.293 176.300 0.206 0.000 1.227 162 D CA -0.000 54.099 54.000 0.166 0.000 0.980 162 D CB 0.800 41.702 40.800 0.171 0.000 1.106 162 D HN -0.156 nan 8.370 nan 0.000 0.493 163 K N 0.549 121.041 120.400 0.154 0.000 2.057 163 K HA -0.180 4.114 4.320 -0.045 0.000 0.207 163 K C 1.688 178.355 176.600 0.111 0.000 1.049 163 K CA 1.448 57.816 56.287 0.135 0.000 0.931 163 K CB 0.025 32.576 32.500 0.086 0.000 0.714 163 K HN 0.486 nan 8.250 nan 0.000 0.440 164 E N -0.918 119.310 120.200 0.046 0.000 2.233 164 E HA -0.224 4.099 4.350 -0.045 0.000 0.199 164 E C 1.085 177.570 176.600 -0.191 0.000 1.004 164 E CA 1.491 57.821 56.400 -0.117 0.000 0.819 164 E CB -0.403 29.157 29.700 -0.232 0.000 0.738 164 E HN 0.518 nan 8.360 nan 0.000 0.478 165 W N 1.236 122.625 121.300 0.148 0.000 3.127 165 W HA 0.199 4.833 4.660 -0.043 0.000 0.344 165 W C 1.987 178.669 176.519 0.271 0.000 1.151 165 W CA 0.232 57.714 57.345 0.229 0.000 1.765 165 W CB 0.567 30.230 29.460 0.338 0.000 1.085 165 W HN 0.112 nan 8.180 nan 0.000 0.596 166 S N -0.368 115.569 115.700 0.395 0.000 2.465 166 S HA -0.212 4.231 4.470 -0.045 0.000 0.241 166 S C 1.700 176.472 174.600 0.287 0.000 1.000 166 S CA 1.547 59.962 58.200 0.359 0.000 0.964 166 S CB -0.744 62.610 63.200 0.257 0.000 0.763 166 S HN 0.208 nan 8.310 nan 0.000 0.512 167 S N -0.178 115.661 115.700 0.230 0.000 2.548 167 S HA 0.270 4.713 4.470 -0.045 0.000 0.215 167 S C 1.373 176.061 174.600 0.147 0.000 0.976 167 S CA 0.181 58.474 58.200 0.155 0.000 0.908 167 S CB 0.006 63.261 63.200 0.090 0.000 0.781 167 S HN 0.362 nan 8.310 nan 0.000 0.519 168 V N -0.572 119.475 119.914 0.221 0.000 2.627 168 V HA 0.277 4.370 4.120 -0.045 0.000 0.239 168 V C 0.190 176.236 176.094 -0.081 0.000 1.077 168 V CA 0.094 62.431 62.300 0.060 0.000 1.103 168 V CB -0.302 31.619 31.823 0.164 0.000 0.802 168 V HN 0.554 nan 8.190 nan 0.000 0.482 169 W N 1.104 122.611 121.300 0.344 0.000 2.335 169 W HA 0.596 5.228 4.660 -0.047 0.000 0.307 169 W C -0.084 176.717 176.519 0.471 0.000 1.117 169 W CA -0.387 57.199 57.345 0.400 0.000 1.228 169 W CB 0.769 30.511 29.460 0.470 0.000 1.240 169 W HN -0.146 nan 8.180 nan 0.000 0.468 170 K N 2.985 123.721 120.400 0.560 0.000 2.292 170 K HA 0.279 4.572 4.320 -0.045 0.000 0.257 170 K C -0.490 176.174 176.600 0.107 0.000 0.940 170 K CA -0.978 55.485 56.287 0.293 0.000 0.811 170 K CB 1.405 33.989 32.500 0.141 0.000 1.120 170 K HN 0.236 nan 8.250 nan 0.000 0.428 171 K N 2.585 122.768 120.400 -0.360 0.000 2.249 171 K HA 0.130 4.423 4.320 -0.045 0.000 0.280 171 K C -0.487 175.903 176.600 -0.350 0.000 1.033 171 K CA -0.299 55.481 56.287 -0.845 0.000 0.946 171 K CB 0.670 32.323 32.500 -1.410 0.000 1.005 171 K HN 0.488 nan 8.250 nan 0.000 0.469 172 E N 3.220 123.271 120.200 -0.248 0.000 2.248 172 E HA 0.154 4.478 4.350 -0.045 0.000 0.272 172 E C -0.419 176.129 176.600 -0.086 0.000 1.008 172 E CA -0.571 55.764 56.400 -0.109 0.000 0.856 172 E CB 1.268 30.936 29.700 -0.053 0.000 1.120 172 E HN 0.487 nan 8.360 nan 0.000 0.397 173 K N 0.698 121.073 120.400 -0.041 0.000 2.234 173 K HA -0.038 4.255 4.320 -0.045 0.000 0.251 173 K C 1.361 177.967 176.600 0.011 0.000 1.011 173 K CA -0.061 56.219 56.287 -0.013 0.000 0.889 173 K CB 0.433 32.930 32.500 -0.005 0.000 1.011 173 K HN 0.534 nan 8.250 nan 0.000 0.505 174 H N 0.697 119.693 119.070 -0.123 0.000 2.428 174 H HA -0.100 4.433 4.556 -0.038 0.000 0.296 174 H C 1.611 176.885 175.328 -0.091 0.000 1.062 174 H CA 1.793 57.747 56.048 -0.156 0.000 1.350 174 H CB 0.427 29.918 29.762 -0.453 0.000 1.403 174 H HN 0.684 nan 8.280 nan 0.000 0.533 175 S N 0.149 115.792 115.700 -0.095 0.000 2.419 175 S HA -0.121 4.322 4.470 -0.045 0.000 0.233 175 S C 1.455 176.019 174.600 -0.061 0.000 1.016 175 S CA 1.363 59.509 58.200 -0.090 0.000 0.974 175 S CB 0.010 63.194 63.200 -0.027 0.000 0.786 175 S HN 0.380 nan 8.310 nan 0.000 0.492 176 D N 1.315 121.697 120.400 -0.030 0.000 2.183 176 D HA 0.092 4.706 4.640 -0.045 0.000 0.205 176 D C 1.844 178.171 176.300 0.045 0.000 0.962 176 D CA 0.459 54.472 54.000 0.022 0.000 0.849 176 D CB -0.456 40.357 40.800 0.021 0.000 0.978 176 D HN 0.366 nan 8.370 nan 0.000 0.488 177 L N 1.400 122.616 121.223 -0.012 0.000 2.083 177 L HA -0.109 4.205 4.340 -0.045 0.000 0.209 177 L C 1.706 178.576 176.870 0.000 0.000 1.083 177 L CA 1.778 56.636 54.840 0.029 0.000 0.752 177 L CB -0.374 41.703 42.059 0.030 0.000 0.899 177 L HN -0.055 nan 8.230 nan 0.000 0.433 178 E N -1.168 118.931 120.200 -0.167 0.000 2.076 178 E HA -0.164 4.159 4.350 -0.045 0.000 0.190 178 E C 2.214 178.769 176.600 -0.076 0.000 0.979 178 E CA 1.095 57.399 56.400 -0.160 0.000 0.807 178 E CB -0.187 29.369 29.700 -0.240 0.000 0.761 178 E HN 0.550 nan 8.360 nan 0.000 0.454 179 S N 0.316 116.007 115.700 -0.014 0.000 2.368 179 S HA -0.189 4.254 4.470 -0.045 0.000 0.225 179 S C 1.615 176.260 174.600 0.075 0.000 1.030 179 S CA 1.045 59.263 58.200 0.030 0.000 0.999 179 S CB -0.317 62.925 63.200 0.071 0.000 0.844 179 S HN 0.476 nan 8.310 nan 0.000 0.459 180 W N 1.551 122.841 121.300 -0.018 0.000 2.392 180 W HA -0.008 4.617 4.660 -0.058 0.000 0.279 180 W C 1.673 178.169 176.519 -0.038 0.000 1.225 180 W CA 1.094 58.457 57.345 0.030 0.000 1.233 180 W CB -0.136 29.356 29.460 0.054 0.000 1.122 180 W HN 0.130 nan 8.180 nan 0.000 0.561 181 V N 0.460 120.330 119.914 -0.074 0.000 3.647 181 V HA 0.230 4.324 4.120 -0.045 0.000 0.279 181 V C 1.890 177.349 176.094 -1.058 0.000 1.314 181 V CA 1.132 63.176 62.300 -0.428 0.000 1.125 181 V CB -0.622 31.091 31.823 -0.183 0.000 0.907 181 V HN 0.399 nan 8.190 nan 0.000 0.434 182 G N 0.707 109.083 108.800 -0.707 0.000 2.220 182 G HA2 -0.314 3.619 3.960 -0.045 0.000 0.269 182 G HA3 -0.314 3.619 3.960 -0.045 0.000 0.269 182 G C 0.451 175.106 174.900 -0.407 0.000 0.977 182 G CA 0.981 45.695 45.100 -0.644 0.000 0.634 182 G HN 0.675 nan 8.290 nan 0.000 0.539 183 T N -1.374 112.959 114.554 -0.368 0.000 2.778 183 T HA 0.618 4.941 4.350 -0.045 0.000 0.293 183 T C -0.979 173.658 174.700 -0.104 0.000 1.144 183 T CA -0.433 61.558 62.100 -0.182 0.000 1.010 183 T CB 1.202 69.973 68.868 -0.162 0.000 1.325 183 T HN 0.139 nan 8.240 nan 0.000 0.515 184 K N 1.219 121.599 120.400 -0.034 0.000 2.174 184 K HA 0.602 4.895 4.320 -0.045 0.000 0.275 184 K C -0.516 176.133 176.600 0.081 0.000 1.015 184 K CA -0.459 55.840 56.287 0.020 0.000 0.933 184 K CB 1.104 33.635 32.500 0.051 0.000 1.025 184 K HN 0.533 nan 8.250 nan 0.000 0.463 185 V N 0.110 120.122 119.914 0.163 0.000 2.876 185 V HA 0.634 4.727 4.120 -0.045 0.000 0.312 185 V C -2.661 173.692 176.094 0.431 0.000 1.085 185 V CA -2.999 59.473 62.300 0.287 0.000 0.945 185 V CB 1.891 33.890 31.823 0.294 0.000 1.017 185 V HN 0.490 nan 8.190 nan 0.000 0.428 186 P HA 0.066 nan 4.420 nan 0.000 0.258 186 P C -0.592 176.777 177.300 0.115 0.000 1.172 186 P CA 0.753 63.988 63.100 0.225 0.000 0.762 186 P CB -0.282 31.517 31.700 0.165 0.000 0.764 187 H N 3.187 122.145 119.070 -0.185 0.000 2.562 187 H HA 0.462 4.993 4.556 -0.042 0.000 0.314 187 H C 0.727 175.876 175.328 -0.299 0.000 1.079 187 H CA -0.080 55.663 56.048 -0.509 0.000 1.349 187 H CB 0.283 29.755 29.762 -0.483 0.000 1.432 187 H HN 0.716 nan 8.280 nan 0.000 0.479 188 G N 3.813 112.487 108.800 -0.210 0.000 2.631 188 G HA2 -0.205 3.728 3.960 -0.045 0.000 0.504 188 G HA3 -0.205 3.728 3.960 -0.045 0.000 0.504 188 G C -0.975 173.776 174.900 -0.248 0.000 1.306 188 G CA -0.868 44.068 45.100 -0.274 0.000 0.897 188 G HN 0.602 nan 8.290 nan 0.000 0.520 189 K N -0.700 119.560 120.400 -0.232 0.000 2.344 189 K HA 0.437 4.731 4.320 -0.045 0.000 0.260 189 K C 0.480 176.875 176.600 -0.341 0.000 0.988 189 K CA 0.325 56.463 56.287 -0.249 0.000 0.909 189 K CB 0.300 32.675 32.500 -0.209 0.000 0.968 189 K HN 0.595 nan 8.250 nan 0.000 0.505 190 I N 1.695 121.969 120.570 -0.493 0.000 2.529 190 I HA 0.057 4.200 4.170 -0.045 0.000 0.284 190 I C -0.368 175.429 176.117 -0.534 0.000 1.088 190 I CA -0.577 60.375 61.300 -0.581 0.000 1.062 190 I CB 1.745 39.171 38.000 -0.957 0.000 1.218 190 I HN 0.407 nan 8.210 nan 0.000 0.442 191 N N 6.300 124.847 118.700 -0.256 0.000 2.589 191 N HA 0.143 4.857 4.740 -0.045 0.000 0.232 191 N C -0.796 174.705 175.510 -0.015 0.000 1.015 191 N CA -0.028 52.954 53.050 -0.113 0.000 0.931 191 N CB 1.060 39.503 38.487 -0.073 0.000 1.150 191 N HN 0.614 nan 8.380 nan 0.000 0.512 192 E N 2.639 122.894 120.200 0.092 0.000 2.073 192 E HA 0.126 4.449 4.350 -0.045 0.000 0.269 192 E C -0.801 175.975 176.600 0.293 0.000 0.917 192 E CA -0.367 56.147 56.400 0.191 0.000 0.757 192 E CB 0.304 30.177 29.700 0.288 0.000 1.111 192 E HN 0.380 nan 8.360 nan 0.000 0.410 193 D N 3.817 124.337 120.400 0.200 0.000 2.708 193 D HA -0.196 4.417 4.640 -0.045 0.000 0.236 193 D C 0.488 176.879 176.300 0.152 0.000 1.146 193 D CA 1.420 55.539 54.000 0.199 0.000 0.662 193 D CB -1.262 39.694 40.800 0.261 0.000 1.059 193 D HN 0.970 nan 8.370 nan 0.000 0.428 194 G N -0.643 108.189 108.800 0.053 0.000 2.171 194 G HA2 -0.274 3.659 3.960 -0.045 0.000 0.238 194 G HA3 -0.274 3.659 3.960 -0.045 0.000 0.238 194 G C -0.099 174.617 174.900 -0.308 0.000 1.039 194 G CA 0.071 45.100 45.100 -0.119 0.000 0.759 194 G HN 0.412 nan 8.290 nan 0.000 0.501 195 F N -0.189 119.778 119.950 0.029 0.000 2.556 195 F HA 0.536 5.037 4.527 -0.043 0.000 0.314 195 F C -0.251 175.561 175.800 0.019 0.000 1.106 195 F CA -0.904 57.122 58.000 0.043 0.000 0.911 195 F CB 2.235 41.287 39.000 0.087 0.000 1.190 195 F HN -0.016 nan 8.300 nan 0.000 0.448 196 D N 2.593 123.116 120.400 0.206 0.000 2.471 196 D HA 0.394 5.007 4.640 -0.045 0.000 0.245 196 D C -1.293 175.121 176.300 0.189 0.000 1.116 196 D CA -0.192 53.856 54.000 0.080 0.000 0.853 196 D CB 1.138 41.970 40.800 0.053 0.000 1.123 196 D HN 0.379 nan 8.370 nan 0.000 0.540 197 Y N 0.066 120.355 120.300 -0.018 0.000 2.638 197 Y HA 0.771 5.288 4.550 -0.054 0.000 0.339 197 Y C -0.856 174.886 175.900 -0.263 0.000 1.084 197 Y CA -1.285 56.712 58.100 -0.172 0.000 1.068 197 Y CB 1.351 39.632 38.460 -0.299 0.000 1.294 197 Y HN 0.280 nan 8.280 nan 0.000 0.480 198 E N 0.614 120.728 120.200 -0.143 0.000 2.412 198 E HA 0.522 4.845 4.350 -0.045 0.000 0.279 198 E C -2.053 174.341 176.600 -0.342 0.000 0.984 198 E CA -0.969 55.194 56.400 -0.396 0.000 0.788 198 E CB 1.904 31.517 29.700 -0.145 0.000 1.277 198 E HN 0.372 nan 8.360 nan 0.000 0.455 199 F N 0.760 120.717 119.950 0.013 0.000 2.385 199 F HA 0.475 4.981 4.527 -0.035 0.000 0.336 199 F C 0.435 176.295 175.800 0.100 0.000 1.100 199 F CA -0.482 57.500 58.000 -0.030 0.000 1.116 199 F CB 1.053 39.908 39.000 -0.241 0.000 1.166 199 F HN 0.387 nan 8.300 nan 0.000 0.511 200 E N 2.410 122.823 120.200 0.355 0.000 2.383 200 E HA 0.525 4.848 4.350 -0.045 0.000 0.275 200 E C -1.349 175.462 176.600 0.352 0.000 0.918 200 E CA -1.051 55.540 56.400 0.318 0.000 0.764 200 E CB 3.374 33.339 29.700 0.442 0.000 1.252 200 E HN 0.627 nan 8.360 nan 0.000 0.449 201 M N 2.092 121.813 119.600 0.201 0.000 2.204 201 M HA 0.446 4.899 4.480 -0.045 0.000 0.293 201 M C -2.257 174.101 176.300 0.097 0.000 0.994 201 M CA -0.466 54.951 55.300 0.195 0.000 0.925 201 M CB 1.227 33.879 32.600 0.087 0.000 1.577 201 M HN 0.495 nan 8.290 nan 0.000 0.439 202 W N 2.606 123.962 121.300 0.093 0.000 2.627 202 W HA 0.700 5.332 4.660 -0.047 0.000 0.339 202 W C -0.538 176.136 176.519 0.258 0.000 1.058 202 W CA -0.342 57.127 57.345 0.207 0.000 1.223 202 W CB 2.113 31.735 29.460 0.270 0.000 1.389 202 W HN 0.470 nan 8.180 nan 0.000 0.541 203 T N 2.900 117.751 114.554 0.494 0.000 2.893 203 T HA 0.550 4.873 4.350 -0.045 0.000 0.291 203 T C -0.831 174.002 174.700 0.222 0.000 1.028 203 T CA -0.836 61.453 62.100 0.315 0.000 0.995 203 T CB 1.907 70.836 68.868 0.101 0.000 1.051 203 T HN 0.393 nan 8.240 nan 0.000 0.470 204 R N 1.341 121.772 120.500 -0.114 0.000 2.832 204 R HA 0.544 4.857 4.340 -0.045 0.000 0.271 204 R C -1.333 174.811 176.300 -0.259 0.000 0.996 204 R CA -0.585 55.193 56.100 -0.537 0.000 0.977 204 R CB 1.264 30.746 30.300 -1.364 0.000 1.168 204 R HN 0.494 nan 8.270 nan 0.000 0.482 205 D N 1.656 121.914 120.400 -0.236 0.000 2.210 205 D HA 0.357 4.970 4.640 -0.045 0.000 0.249 205 D C -0.419 175.810 176.300 -0.118 0.000 1.078 205 D CA -0.154 53.772 54.000 -0.123 0.000 0.875 205 D CB 1.071 41.824 40.800 -0.079 0.000 1.175 205 D HN 0.302 nan 8.370 nan 0.000 0.440 206 L N 0.000 121.181 121.223 -0.070 0.000 2.949 206 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 206 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 206 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502