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 1s53_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ISTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.671 174.700 -0.049 0.000 1.109 5 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 5 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 6 G N 3.705 112.445 108.800 -0.100 0.000 2.323 6 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.292 6 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.292 6 G C -0.117 174.871 174.900 0.146 0.000 1.040 6 G CA 0.516 45.568 45.100 -0.081 0.000 0.942 6 G HN 0.616 nan 8.290 nan 0.000 0.506 7 R N -0.285 120.323 120.500 0.181 0.000 2.623 7 R HA 0.195 4.534 4.340 -0.001 0.000 0.271 7 R C -0.979 175.510 176.300 0.315 0.000 1.043 7 R CA -0.932 55.297 56.100 0.215 0.000 1.083 7 R CB 0.473 30.887 30.300 0.190 0.000 0.974 7 R HN 0.088 nan 8.270 nan 0.000 0.436 8 P HA -0.247 nan 4.420 nan 0.000 0.218 8 P C 0.748 178.070 177.300 0.036 0.000 1.146 8 P CA 1.312 64.476 63.100 0.107 0.000 0.820 8 P CB 0.141 31.898 31.700 0.096 0.000 0.778 9 E N -0.485 119.800 120.200 0.142 0.000 2.478 9 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 9 E C 1.781 178.420 176.600 0.066 0.000 1.045 9 E CA 0.263 56.764 56.400 0.169 0.000 0.868 9 E CB -1.290 28.569 29.700 0.266 0.000 0.885 9 E HN 0.529 nan 8.360 nan 0.000 0.505 10 W N 1.231 122.535 121.300 0.006 0.000 2.350 10 W HA -0.184 4.475 4.660 -0.001 0.000 0.289 10 W C 1.415 177.874 176.519 -0.100 0.000 1.215 10 W CA 0.432 57.760 57.345 -0.029 0.000 1.236 10 W CB -0.741 28.700 29.460 -0.031 0.000 1.130 10 W HN 0.025 nan 8.180 nan 0.000 0.541 11 I N 0.671 120.485 120.570 -1.259 0.000 2.394 11 I HA -0.142 4.028 4.170 -0.001 0.000 0.251 11 I C 2.093 177.764 176.117 -0.744 0.000 1.136 11 I CA 1.372 61.824 61.300 -1.414 0.000 1.425 11 I CB -0.712 36.247 38.000 -1.734 0.000 1.079 11 I HN 0.005 nan 8.210 nan 0.000 0.425 12 W N -1.153 120.033 121.300 -0.191 0.000 2.518 12 W HA -0.084 4.575 4.660 -0.001 0.000 0.273 12 W C 2.091 178.646 176.519 0.059 0.000 1.247 12 W CA -0.358 56.955 57.345 -0.053 0.000 1.288 12 W CB -0.241 29.208 29.460 -0.019 0.000 1.107 12 W HN 0.072 nan 8.180 nan 0.000 0.586 13 L N 0.509 121.882 121.223 0.251 0.000 2.072 13 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 13 L C 2.507 179.529 176.870 0.255 0.000 1.079 13 L CA 1.992 57.013 54.840 0.302 0.000 0.752 13 L CB -1.624 40.539 42.059 0.173 0.000 0.906 13 L HN -0.006 nan 8.230 nan 0.000 0.436 14 A N -1.278 121.652 122.820 0.185 0.000 1.969 14 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 14 A C 2.334 179.974 177.584 0.093 0.000 1.169 14 A CA 1.288 53.424 52.037 0.165 0.000 0.635 14 A CB -0.592 18.557 19.000 0.249 0.000 0.810 14 A HN 0.368 nan 8.150 nan 0.000 0.445 15 L N -0.908 120.354 121.223 0.064 0.000 2.131 15 L HA -0.040 4.300 4.340 -0.001 0.000 0.206 15 L C 2.533 179.408 176.870 0.008 0.000 1.087 15 L CA 1.234 56.110 54.840 0.060 0.000 0.767 15 L CB -0.559 41.581 42.059 0.134 0.000 0.917 15 L HN 0.473 nan 8.230 nan 0.000 0.441 16 G N -1.191 107.573 108.800 -0.061 0.000 2.402 16 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 16 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 16 G C 1.445 176.088 174.900 -0.428 0.000 1.162 16 G CA 1.085 45.892 45.100 -0.488 0.000 0.777 16 G HN 0.307 nan 8.290 nan 0.000 0.539 17 T N 1.859 116.338 114.554 -0.126 0.000 2.674 17 T HA -0.031 4.318 4.350 -0.001 0.000 0.265 17 T C 2.847 177.668 174.700 0.202 0.000 1.039 17 T CA 1.681 63.801 62.100 0.033 0.000 1.150 17 T CB -0.510 68.361 68.868 0.006 0.000 0.864 17 T HN 0.360 nan 8.240 nan 0.000 0.427 18 A N 1.344 124.242 122.820 0.129 0.000 1.892 18 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 18 A C 2.357 179.986 177.584 0.075 0.000 1.188 18 A CA 1.469 53.581 52.037 0.126 0.000 0.631 18 A CB -0.991 18.055 19.000 0.077 0.000 0.822 18 A HN 0.485 nan 8.150 nan 0.000 0.447 19 L N -1.231 120.006 121.223 0.023 0.000 2.056 19 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 19 L C 2.821 179.686 176.870 -0.008 0.000 1.078 19 L CA 1.026 55.861 54.840 -0.008 0.000 0.749 19 L CB -0.510 41.535 42.059 -0.024 0.000 0.901 19 L HN 0.343 nan 8.230 nan 0.000 0.433 20 M N -0.360 119.254 119.600 0.024 0.000 2.132 20 M HA -0.071 4.408 4.480 -0.001 0.000 0.263 20 M C 2.389 178.719 176.300 0.050 0.000 1.065 20 M CA 1.761 57.106 55.300 0.075 0.000 1.122 20 M CB -1.720 30.972 32.600 0.153 0.000 1.365 20 M HN 0.288 nan 8.290 nan 0.000 0.411 21 G N 0.290 109.141 108.800 0.085 0.000 2.404 21 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.215 21 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.215 21 G C 1.701 176.471 174.900 -0.217 0.000 1.174 21 G CA 0.389 45.305 45.100 -0.306 0.000 0.780 21 G HN 0.385 nan 8.290 nan 0.000 0.537 22 L N 0.784 121.941 121.223 -0.110 0.000 2.046 22 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 22 L C 3.163 179.944 176.870 -0.149 0.000 1.077 22 L CA 1.063 55.841 54.840 -0.103 0.000 0.747 22 L CB -0.683 41.333 42.059 -0.072 0.000 0.896 22 L HN 0.337 nan 8.230 nan 0.000 0.432 23 G N -0.963 107.713 108.800 -0.205 0.000 2.408 23 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 23 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 23 G C 1.574 176.122 174.900 -0.587 0.000 1.150 23 G CA 1.168 45.998 45.100 -0.449 0.000 0.776 23 G HN 0.266 nan 8.290 nan 0.000 0.542 24 T N 1.499 115.902 114.554 -0.253 0.000 2.643 24 T HA -0.044 4.305 4.350 -0.001 0.000 0.264 24 T C 2.427 177.091 174.700 -0.060 0.000 1.045 24 T CA 0.962 63.002 62.100 -0.101 0.000 1.155 24 T CB -0.284 68.525 68.868 -0.099 0.000 0.863 24 T HN 0.138 nan 8.240 nan 0.000 0.420 25 L N -0.242 120.926 121.223 -0.092 0.000 2.042 25 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 25 L C 2.460 179.353 176.870 0.039 0.000 1.076 25 L CA 1.759 56.578 54.840 -0.034 0.000 0.749 25 L CB -0.647 41.382 42.059 -0.049 0.000 0.893 25 L HN 0.300 nan 8.230 nan 0.000 0.432 26 Y N 0.089 120.330 120.300 -0.098 0.000 2.242 26 Y HA -0.240 4.309 4.550 -0.002 0.000 0.291 26 Y C 2.279 178.287 175.900 0.179 0.000 1.137 26 Y CA 1.216 59.305 58.100 -0.018 0.000 1.181 26 Y CB -0.217 38.187 38.460 -0.093 0.000 0.989 26 Y HN -0.020 nan 8.280 nan 0.000 0.527 27 F N -0.577 119.372 119.950 -0.002 0.000 2.206 27 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 27 F C 2.438 178.239 175.800 0.001 0.000 1.090 27 F CA 0.565 58.575 58.000 0.017 0.000 1.323 27 F CB -1.241 37.848 39.000 0.148 0.000 1.028 27 F HN 0.123 nan 8.300 nan 0.000 0.492 28 L N -0.395 120.932 121.223 0.173 0.000 1.994 28 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 28 L C 2.338 179.190 176.870 -0.030 0.000 1.071 28 L CA 1.335 56.214 54.840 0.065 0.000 0.745 28 L CB -0.454 41.629 42.059 0.038 0.000 0.892 28 L HN -0.058 nan 8.230 nan 0.000 0.431 29 V N 0.294 120.184 119.914 -0.040 0.000 2.332 29 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 29 V C 2.563 178.567 176.094 -0.150 0.000 1.055 29 V CA 2.239 64.497 62.300 -0.070 0.000 1.038 29 V CB -0.626 31.183 31.823 -0.023 0.000 0.651 29 V HN 0.473 nan 8.190 nan 0.000 0.450 30 K N 0.018 120.278 120.400 -0.233 0.000 2.097 30 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 30 K C 2.121 178.326 176.600 -0.659 0.000 1.050 30 K CA 1.400 57.483 56.287 -0.338 0.000 0.938 30 K CB -0.450 31.858 32.500 -0.320 0.000 0.718 30 K HN 0.505 nan 8.250 nan 0.000 0.442 31 G N 0.539 108.912 108.800 -0.713 0.000 2.421 31 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 31 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 31 G C 1.271 175.908 174.900 -0.439 0.000 1.143 31 G CA 0.326 44.858 45.100 -0.946 0.000 0.784 31 G HN 0.218 nan 8.290 nan 0.000 0.541 32 M N 1.174 120.626 119.600 -0.246 0.000 2.618 32 M HA 0.173 4.652 4.480 -0.001 0.000 0.240 32 M C 2.289 178.512 176.300 -0.128 0.000 1.123 32 M CA 0.455 55.670 55.300 -0.142 0.000 1.060 32 M CB 0.618 33.168 32.600 -0.083 0.000 1.535 32 M HN 0.270 nan 8.290 nan 0.000 0.507 33 G N -0.350 108.346 108.800 -0.173 0.000 2.762 33 G HA2 0.148 4.107 3.960 -0.001 0.000 0.209 33 G HA3 0.148 4.107 3.960 -0.001 0.000 0.209 33 G C 0.479 175.321 174.900 -0.097 0.000 1.134 33 G CA -0.135 44.898 45.100 -0.113 0.000 0.781 33 G HN 0.180 nan 8.290 nan 0.000 0.528 34 V N 1.933 121.750 119.914 -0.161 0.000 2.715 34 V HA 0.248 4.367 4.120 -0.001 0.000 0.299 34 V C 1.539 177.612 176.094 -0.034 0.000 1.054 34 V CA 0.784 63.035 62.300 -0.083 0.000 1.077 34 V CB 1.607 33.341 31.823 -0.149 0.000 0.972 34 V HN 0.402 nan 8.190 nan 0.000 0.484 35 S N 1.465 117.182 115.700 0.028 0.000 2.497 35 S HA 0.046 4.515 4.470 -0.001 0.000 0.221 35 S C 0.585 175.214 174.600 0.048 0.000 1.037 35 S CA -0.054 58.164 58.200 0.031 0.000 0.920 35 S CB -0.127 63.098 63.200 0.041 0.000 0.800 35 S HN 0.790 nan 8.310 nan 0.000 0.505 36 D N 3.615 124.067 120.400 0.086 0.000 2.493 36 D HA 0.211 4.851 4.640 -0.001 0.000 0.240 36 D C -1.594 174.726 176.300 0.034 0.000 1.142 36 D CA -1.453 52.602 54.000 0.092 0.000 0.872 36 D CB 1.087 41.985 40.800 0.164 0.000 1.173 36 D HN 0.016 nan 8.370 nan 0.000 0.467 37 P HA -0.105 nan 4.420 nan 0.000 0.214 37 P C 0.555 177.853 177.300 -0.004 0.000 1.163 37 P CA 1.121 64.228 63.100 0.011 0.000 0.883 37 P CB 0.202 31.909 31.700 0.012 0.000 0.788 38 D N -0.960 119.445 120.400 0.008 0.000 2.097 38 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 38 D C 2.051 178.381 176.300 0.051 0.000 0.989 38 D CA 1.525 55.528 54.000 0.005 0.000 0.827 38 D CB -0.640 40.207 40.800 0.077 0.000 0.966 38 D HN -0.009 nan 8.370 nan 0.000 0.456 39 A N 0.533 123.349 122.820 -0.008 0.000 1.972 39 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 39 A C 1.997 179.681 177.584 0.167 0.000 1.169 39 A CA 1.214 53.223 52.037 -0.047 0.000 0.635 39 A CB -0.268 18.464 19.000 -0.447 0.000 0.810 39 A HN -0.002 nan 8.150 nan 0.000 0.446 40 K N 0.086 120.537 120.400 0.085 0.000 2.097 40 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 40 K C 1.933 178.579 176.600 0.077 0.000 1.050 40 K CA 1.499 57.840 56.287 0.089 0.000 0.938 40 K CB -0.305 32.206 32.500 0.019 0.000 0.718 40 K HN 0.538 nan 8.250 nan 0.000 0.442 41 K N -0.255 120.133 120.400 -0.019 0.000 2.009 41 K HA -0.121 4.199 4.320 -0.001 0.000 0.210 41 K C 2.174 178.702 176.600 -0.120 0.000 1.049 41 K CA 1.629 57.838 56.287 -0.129 0.000 0.929 41 K CB -0.271 32.038 32.500 -0.318 0.000 0.714 41 K HN -0.026 nan 8.250 nan 0.000 0.440 42 F N -0.328 119.597 119.950 -0.041 0.000 2.126 42 F HA -0.205 4.322 4.527 -0.001 0.000 0.299 42 F C 2.162 177.887 175.800 -0.125 0.000 1.096 42 F CA 1.271 59.210 58.000 -0.101 0.000 1.255 42 F CB -0.622 38.254 39.000 -0.206 0.000 0.997 42 F HN 0.071 nan 8.300 nan 0.000 0.479 43 Y N -0.308 120.039 120.300 0.078 0.000 2.200 43 Y HA -0.160 4.389 4.550 -0.002 0.000 0.290 43 Y C 2.489 178.403 175.900 0.024 0.000 1.137 43 Y CA 1.145 59.245 58.100 -0.000 0.000 1.163 43 Y CB -1.010 37.431 38.460 -0.032 0.000 0.988 43 Y HN 0.008 nan 8.280 nan 0.000 0.518 44 A N -0.149 122.780 122.820 0.182 0.000 1.933 44 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 44 A C 2.224 179.871 177.584 0.105 0.000 1.175 44 A CA 1.725 53.831 52.037 0.116 0.000 0.628 44 A CB -0.955 18.083 19.000 0.063 0.000 0.814 44 A HN 0.478 nan 8.150 nan 0.000 0.444 45 I N -0.551 120.073 120.570 0.090 0.000 2.193 45 I HA -0.168 4.001 4.170 -0.001 0.000 0.240 45 I C 2.428 178.626 176.117 0.134 0.000 1.084 45 I CA 1.402 62.761 61.300 0.099 0.000 1.365 45 I CB -0.294 37.758 38.000 0.087 0.000 1.064 45 I HN 0.178 nan 8.210 nan 0.000 0.410 46 S N -0.069 115.705 115.700 0.123 0.000 2.507 46 S HA -0.107 4.363 4.470 -0.001 0.000 0.235 46 S C 1.861 176.599 174.600 0.229 0.000 0.988 46 S CA 1.405 59.671 58.200 0.110 0.000 0.944 46 S CB -0.223 62.913 63.200 -0.106 0.000 0.762 46 S HN 0.474 nan 8.310 nan 0.000 0.526 47 T N 1.691 116.396 114.554 0.252 0.000 3.010 47 T HA 0.166 4.515 4.350 -0.001 0.000 0.252 47 T C 1.637 176.478 174.700 0.234 0.000 1.047 47 T CA 0.158 62.463 62.100 0.340 0.000 1.140 47 T CB -0.183 68.855 68.868 0.284 0.000 0.885 47 T HN 0.210 nan 8.240 nan 0.000 0.464 48 L N 1.898 123.226 121.223 0.175 0.000 2.083 48 L HA 0.032 4.371 4.340 -0.001 0.000 0.209 48 L C 2.280 179.246 176.870 0.159 0.000 1.083 48 L CA 1.396 56.318 54.840 0.137 0.000 0.752 48 L CB -0.871 41.250 42.059 0.104 0.000 0.899 48 L HN 0.038 nan 8.230 nan 0.000 0.433 49 V N 1.570 121.594 119.914 0.183 0.000 2.233 49 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 49 V C -0.220 176.002 176.094 0.213 0.000 1.050 49 V CA 2.530 64.944 62.300 0.190 0.000 1.010 49 V CB -1.921 30.008 31.823 0.176 0.000 0.637 49 V HN 0.437 nan 8.190 nan 0.000 0.444 50 P HA -0.034 nan 4.420 nan 0.000 0.225 50 P C 1.420 178.846 177.300 0.211 0.000 1.156 50 P CA 1.702 64.936 63.100 0.222 0.000 0.787 50 P CB 0.092 31.919 31.700 0.212 0.000 0.802 51 A N 0.393 123.324 122.820 0.185 0.000 1.898 51 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 51 A C 2.286 180.003 177.584 0.222 0.000 1.181 51 A CA 1.148 53.285 52.037 0.167 0.000 0.620 51 A CB -1.448 17.621 19.000 0.115 0.000 0.819 51 A HN 0.110 nan 8.150 nan 0.000 0.442 52 I N -0.241 120.442 120.570 0.188 0.000 2.252 52 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 52 I C 2.951 179.187 176.117 0.199 0.000 1.102 52 I CA 0.996 62.399 61.300 0.171 0.000 1.385 52 I CB -0.305 37.797 38.000 0.170 0.000 1.064 52 I HN 0.333 nan 8.210 nan 0.000 0.414 53 A N 0.754 123.720 122.820 0.242 0.000 1.902 53 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 53 A C 2.257 180.051 177.584 0.350 0.000 1.181 53 A CA 1.523 53.738 52.037 0.297 0.000 0.623 53 A CB -1.020 18.172 19.000 0.320 0.000 0.818 53 A HN 0.474 nan 8.150 nan 0.000 0.443 54 F N 2.087 122.132 119.950 0.159 0.000 2.095 54 F HA -0.238 4.289 4.527 -0.001 0.000 0.298 54 F C 2.728 178.601 175.800 0.123 0.000 1.104 54 F CA 2.703 60.779 58.000 0.126 0.000 1.232 54 F CB -0.797 38.245 39.000 0.069 0.000 0.987 54 F HN 0.340 nan 8.300 nan 0.000 0.475 55 T N -1.373 113.247 114.554 0.109 0.000 2.788 55 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 55 T C 1.910 176.540 174.700 -0.117 0.000 1.044 55 T CA 1.601 63.671 62.100 -0.050 0.000 1.139 55 T CB -0.448 68.469 68.868 0.083 0.000 0.867 55 T HN 0.256 nan 8.240 nan 0.000 0.454 56 M N -0.257 119.310 119.600 -0.056 0.000 2.200 56 M HA 0.148 4.627 4.480 -0.001 0.000 0.265 56 M C 2.147 178.314 176.300 -0.222 0.000 1.066 56 M CA 1.103 56.314 55.300 -0.149 0.000 1.127 56 M CB -1.246 31.254 32.600 -0.166 0.000 1.379 56 M HN 0.299 nan 8.290 nan 0.000 0.420 57 Y N 0.552 120.740 120.300 -0.187 0.000 2.181 57 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 57 Y C 2.456 178.229 175.900 -0.211 0.000 1.146 57 Y CA 1.357 59.349 58.100 -0.180 0.000 1.164 57 Y CB -0.325 38.065 38.460 -0.117 0.000 0.982 57 Y HN 0.098 nan 8.280 nan 0.000 0.515 58 L N -1.226 119.886 121.223 -0.185 0.000 2.017 58 L HA -0.286 4.053 4.340 -0.001 0.000 0.208 58 L C 2.423 179.217 176.870 -0.127 0.000 1.073 58 L CA 1.610 56.303 54.840 -0.245 0.000 0.745 58 L CB -0.486 41.280 42.059 -0.489 0.000 0.894 58 L HN 0.159 nan 8.230 nan 0.000 0.432 59 S N -0.319 115.300 115.700 -0.134 0.000 2.359 59 S HA -0.252 4.217 4.470 -0.001 0.000 0.224 59 S C 1.873 176.485 174.600 0.020 0.000 1.035 59 S CA 1.785 59.951 58.200 -0.057 0.000 1.018 59 S CB -0.245 62.883 63.200 -0.122 0.000 0.876 59 S HN 0.360 nan 8.310 nan 0.000 0.448 60 M N 0.283 119.825 119.600 -0.096 0.000 2.117 60 M HA -0.087 4.392 4.480 -0.001 0.000 0.262 60 M C 2.231 178.528 176.300 -0.005 0.000 1.065 60 M CA 1.074 56.321 55.300 -0.088 0.000 1.114 60 M CB -0.478 31.907 32.600 -0.359 0.000 1.361 60 M HN 0.270 nan 8.290 nan 0.000 0.408 61 L N 0.812 122.028 121.223 -0.012 0.000 2.042 61 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 61 L C 1.828 178.725 176.870 0.045 0.000 1.076 61 L CA 1.826 56.699 54.840 0.054 0.000 0.749 61 L CB -0.470 41.627 42.059 0.063 0.000 0.893 61 L HN 0.266 nan 8.230 nan 0.000 0.432 62 L N -0.499 120.755 121.223 0.052 0.000 2.650 62 L HA 0.190 4.529 4.340 -0.001 0.000 0.235 62 L C 1.415 178.323 176.870 0.063 0.000 1.149 62 L CA 0.587 55.475 54.840 0.080 0.000 0.887 62 L CB -0.761 41.384 42.059 0.142 0.000 1.021 62 L HN 0.617 nan 8.230 nan 0.000 0.441 63 G N -1.697 107.112 108.800 0.014 0.000 2.159 63 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.227 63 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.227 63 G C -0.085 174.619 174.900 -0.328 0.000 0.986 63 G CA -0.478 44.534 45.100 -0.146 0.000 0.651 63 G HN 0.237 nan 8.290 nan 0.000 0.523 64 Y N -0.558 119.714 120.300 -0.047 0.000 2.545 64 Y HA 0.519 5.069 4.550 -0.001 0.000 0.324 64 Y C 1.628 177.392 175.900 -0.227 0.000 1.220 64 Y CA 0.164 58.207 58.100 -0.094 0.000 1.290 64 Y CB 1.398 39.798 38.460 -0.099 0.000 1.355 64 Y HN 0.961 nan 8.280 nan 0.000 0.516 65 G N 0.536 109.148 108.800 -0.313 0.000 2.153 65 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.252 65 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.252 65 G C -0.861 173.595 174.900 -0.739 0.000 0.994 65 G CA 0.267 44.705 45.100 -1.104 0.000 0.698 65 G HN 0.517 nan 8.290 nan 0.000 0.521 66 L N 0.555 121.626 121.223 -0.254 0.000 2.362 66 L HA 0.912 5.252 4.340 -0.001 0.000 0.275 66 L C -0.198 176.701 176.870 0.049 0.000 0.998 66 L CA -0.017 54.694 54.840 -0.215 0.000 0.820 66 L CB 2.451 44.269 42.059 -0.402 0.000 1.270 66 L HN 0.252 nan 8.230 nan 0.000 0.415 67 T N 5.475 120.089 114.554 0.101 0.000 2.909 67 T HA 0.573 4.922 4.350 -0.001 0.000 0.299 67 T C -0.860 173.835 174.700 -0.008 0.000 1.073 67 T CA -0.730 61.428 62.100 0.098 0.000 0.999 67 T CB 0.865 69.835 68.868 0.171 0.000 1.098 67 T HN 0.530 nan 8.240 nan 0.000 0.477 68 M N 4.510 124.087 119.600 -0.039 0.000 2.077 68 M HA 0.379 4.859 4.480 -0.001 0.000 0.348 68 M C -0.585 175.680 176.300 -0.058 0.000 1.252 68 M CA -0.541 54.714 55.300 -0.074 0.000 1.096 68 M CB 0.415 32.963 32.600 -0.086 0.000 1.568 68 M HN 0.285 nan 8.290 nan 0.000 0.456 69 V N 7.368 127.250 119.914 -0.054 0.000 2.435 69 V HA 0.467 4.586 4.120 -0.001 0.000 0.290 69 V C -2.002 174.037 176.094 -0.091 0.000 1.030 69 V CA -1.401 60.902 62.300 0.006 0.000 0.881 69 V CB 1.928 33.837 31.823 0.144 0.000 0.983 69 V HN 0.604 nan 8.190 nan 0.000 0.445 70 P HA 0.566 nan 4.420 nan 0.000 0.293 70 P C -1.238 176.055 177.300 -0.010 0.000 1.300 70 P CA -0.141 62.882 63.100 -0.127 0.000 0.792 70 P CB 1.000 32.662 31.700 -0.064 0.000 0.925 71 F N -1.747 118.099 119.950 -0.173 0.000 2.793 71 F HA 0.525 5.051 4.527 -0.001 0.000 0.316 71 F C 0.439 176.060 175.800 -0.298 0.000 1.147 71 F CA -0.322 57.534 58.000 -0.240 0.000 0.930 71 F CB -0.021 38.768 39.000 -0.352 0.000 1.277 71 F HN 0.539 nan 8.300 nan 0.000 0.443 72 G N 0.312 109.139 108.800 0.044 0.000 2.203 72 G HA2 0.238 4.197 3.960 -0.001 0.000 0.263 72 G HA3 0.238 4.197 3.960 -0.001 0.000 0.263 72 G C 1.466 176.376 174.900 0.016 0.000 1.012 72 G CA 1.255 46.428 45.100 0.122 0.000 0.749 72 G HN 2.954 nan 8.290 nan 0.000 0.512 73 G N -1.909 106.876 108.800 -0.026 0.000 2.148 73 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.254 73 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.254 73 G C 0.067 174.905 174.900 -0.105 0.000 0.981 73 G CA 1.211 46.285 45.100 -0.042 0.000 0.670 73 G HN 1.039 nan 8.290 nan 0.000 0.528 74 E N -0.969 119.105 120.200 -0.210 0.000 2.378 74 E HA 0.587 4.937 4.350 -0.001 0.000 0.265 74 E C -0.521 175.881 176.600 -0.330 0.000 0.932 74 E CA -1.029 55.220 56.400 -0.253 0.000 0.795 74 E CB 1.078 30.607 29.700 -0.285 0.000 1.296 74 E HN 0.092 nan 8.360 nan 0.000 0.438 75 Q N 1.192 120.836 119.800 -0.261 0.000 2.465 75 Q HA 0.288 4.627 4.340 -0.001 0.000 0.237 75 Q C -1.400 174.429 176.000 -0.286 0.000 1.051 75 Q CA -0.232 55.428 55.803 -0.240 0.000 0.874 75 Q CB 0.067 28.715 28.738 -0.151 0.000 1.207 75 Q HN 0.282 nan 8.270 nan 0.000 0.508 76 N N 4.449 122.900 118.700 -0.416 0.000 2.434 76 N HA 0.314 5.053 4.740 -0.001 0.000 0.272 76 N C -2.512 172.881 175.510 -0.196 0.000 1.040 76 N CA -1.480 51.344 53.050 -0.377 0.000 0.956 76 N CB 0.989 39.062 38.487 -0.690 0.000 1.108 76 N HN 0.307 nan 8.380 nan 0.000 0.481 77 P HA 0.126 nan 4.420 nan 0.000 0.273 77 P C -0.866 176.355 177.300 -0.131 0.000 1.319 77 P CA 0.056 63.059 63.100 -0.161 0.000 0.885 77 P CB 0.393 31.995 31.700 -0.163 0.000 1.015 78 I N 5.136 125.651 120.570 -0.093 0.000 2.354 78 I HA 0.196 4.366 4.170 -0.001 0.000 0.286 78 I C 0.182 176.310 176.117 0.018 0.000 1.007 78 I CA -1.230 60.084 61.300 0.023 0.000 1.167 78 I CB 0.394 38.460 38.000 0.110 0.000 1.320 78 I HN 0.270 nan 8.210 nan 0.000 0.458 79 Y N 6.376 126.723 120.300 0.079 0.000 2.613 79 Y HA 0.048 4.598 4.550 -0.001 0.000 0.354 79 Y C 1.251 177.172 175.900 0.034 0.000 1.063 79 Y CA -0.216 57.859 58.100 -0.042 0.000 1.384 79 Y CB 0.376 38.756 38.460 -0.134 0.000 1.199 79 Y HN 0.623 nan 8.280 nan 0.000 0.517 80 W N 1.083 122.477 121.300 0.156 0.000 2.770 80 W HA 0.123 4.782 4.660 -0.001 0.000 0.256 80 W C 1.108 177.696 176.519 0.115 0.000 1.291 80 W CA 0.760 58.222 57.345 0.194 0.000 1.396 80 W CB -0.819 28.680 29.460 0.065 0.000 1.114 80 W HN 0.554 nan 8.180 nan 0.000 0.637 81 A N 2.228 124.723 122.820 -0.542 0.000 2.024 81 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 81 A C 2.184 179.502 177.584 -0.443 0.000 1.164 81 A CA 1.666 53.341 52.037 -0.604 0.000 0.643 81 A CB -0.781 17.838 19.000 -0.636 0.000 0.806 81 A HN 0.343 nan 8.150 nan 0.000 0.451 82 R N -1.707 118.435 120.500 -0.596 0.000 2.091 82 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 82 R C 1.837 177.306 176.300 -1.384 0.000 1.136 82 R CA 1.925 57.288 56.100 -1.229 0.000 0.959 82 R CB -0.507 28.775 30.300 -1.696 0.000 0.856 82 R HN 0.737 nan 8.270 nan 0.000 0.437 83 Y N -0.028 119.930 120.300 -0.570 0.000 2.373 83 Y HA -0.021 4.528 4.550 -0.001 0.000 0.293 83 Y C 2.443 178.263 175.900 -0.133 0.000 1.129 83 Y CA 0.666 58.624 58.100 -0.237 0.000 1.226 83 Y CB -0.236 38.213 38.460 -0.018 0.000 1.000 83 Y HN 0.104 nan 8.280 nan 0.000 0.549 84 A N -0.150 122.698 122.820 0.046 0.000 1.969 84 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 84 A C 1.990 179.635 177.584 0.102 0.000 1.169 84 A CA 1.766 53.876 52.037 0.120 0.000 0.635 84 A CB -0.527 18.585 19.000 0.186 0.000 0.810 84 A HN 0.431 nan 8.150 nan 0.000 0.445 85 D N -0.871 119.480 120.400 -0.081 0.000 2.087 85 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 85 D C 1.743 178.104 176.300 0.101 0.000 0.980 85 D CA 1.203 55.193 54.000 -0.017 0.000 0.849 85 D CB -0.375 40.281 40.800 -0.240 0.000 1.001 85 D HN 0.504 nan 8.370 nan 0.000 0.452 86 W N 0.987 122.219 121.300 -0.113 0.000 2.364 86 W HA -0.109 4.550 4.660 -0.001 0.000 0.281 86 W C 2.291 178.697 176.519 -0.189 0.000 1.219 86 W CA 0.014 57.243 57.345 -0.194 0.000 1.220 86 W CB -1.479 27.784 29.460 -0.328 0.000 1.127 86 W HN 0.141 nan 8.180 nan 0.000 0.556 87 L N -0.477 120.721 121.223 -0.040 0.000 2.127 87 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 87 L C 1.856 178.461 176.870 -0.442 0.000 1.089 87 L CA 2.019 56.667 54.840 -0.321 0.000 0.757 87 L CB -0.813 40.884 42.059 -0.604 0.000 0.899 87 L HN -0.172 nan 8.230 nan 0.000 0.434 88 F N -2.007 118.003 119.950 0.100 0.000 2.653 88 F HA 0.116 4.642 4.527 -0.001 0.000 0.288 88 F C 2.420 178.274 175.800 0.090 0.000 1.121 88 F CA 0.797 58.849 58.000 0.087 0.000 1.384 88 F CB -1.184 37.864 39.000 0.079 0.000 1.115 88 F HN 0.094 nan 8.300 nan 0.000 0.599 89 T N -2.674 112.030 114.554 0.251 0.000 2.896 89 T HA -0.118 4.232 4.350 -0.001 0.000 0.263 89 T C 2.057 176.815 174.700 0.097 0.000 1.050 89 T CA 1.573 63.780 62.100 0.179 0.000 1.140 89 T CB -1.087 67.896 68.868 0.191 0.000 0.877 89 T HN 0.298 nan 8.240 nan 0.000 0.457 90 T N 0.774 115.345 114.554 0.028 0.000 2.777 90 T HA 0.025 4.374 4.350 -0.001 0.000 0.266 90 T C -0.152 174.651 174.700 0.173 0.000 1.040 90 T CA 0.962 63.058 62.100 -0.006 0.000 1.141 90 T CB -1.614 67.081 68.868 -0.288 0.000 0.868 90 T HN 0.373 nan 8.240 nan 0.000 0.444 91 P HA 0.132 nan 4.420 nan 0.000 0.225 91 P C 1.688 179.078 177.300 0.150 0.000 1.156 91 P CA 0.556 63.748 63.100 0.153 0.000 0.787 91 P CB -0.188 31.587 31.700 0.125 0.000 0.802 92 L N -0.924 120.386 121.223 0.145 0.000 2.109 92 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 92 L C 2.778 179.717 176.870 0.114 0.000 1.086 92 L CA 1.045 55.964 54.840 0.132 0.000 0.760 92 L CB -0.834 41.308 42.059 0.138 0.000 0.910 92 L HN -0.113 nan 8.230 nan 0.000 0.437 93 L N -1.026 120.240 121.223 0.070 0.000 2.083 93 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 93 L C 2.451 179.364 176.870 0.072 0.000 1.083 93 L CA 0.682 55.483 54.840 -0.065 0.000 0.752 93 L CB -0.355 41.598 42.059 -0.177 0.000 0.899 93 L HN 0.225 nan 8.230 nan 0.000 0.433 94 L N -0.714 120.585 121.223 0.127 0.000 2.083 94 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 94 L C 2.292 179.285 176.870 0.206 0.000 1.083 94 L CA 1.480 56.393 54.840 0.121 0.000 0.752 94 L CB -0.835 41.292 42.059 0.112 0.000 0.899 94 L HN 0.183 nan 8.230 nan 0.000 0.433 95 L N -0.792 120.541 121.223 0.184 0.000 2.056 95 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 95 L C 2.122 179.119 176.870 0.211 0.000 1.078 95 L CA 1.681 56.624 54.840 0.172 0.000 0.749 95 L CB -0.829 41.300 42.059 0.117 0.000 0.901 95 L HN 0.232 nan 8.230 nan 0.000 0.433 96 D N -0.401 120.161 120.400 0.270 0.000 2.104 96 D HA -0.206 4.433 4.640 -0.001 0.000 0.194 96 D C 2.288 178.875 176.300 0.478 0.000 0.994 96 D CA 1.716 55.969 54.000 0.422 0.000 0.830 96 D CB -0.133 40.985 40.800 0.532 0.000 0.959 96 D HN 0.373 nan 8.370 nan 0.000 0.452 97 L N 0.345 121.848 121.223 0.465 0.000 2.093 97 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 97 L C 2.529 179.655 176.870 0.425 0.000 1.085 97 L CA 0.950 56.094 54.840 0.507 0.000 0.755 97 L CB -0.335 42.058 42.059 0.557 0.000 0.904 97 L HN -0.030 nan 8.230 nan 0.000 0.435 98 A N 0.264 123.341 122.820 0.428 0.000 1.873 98 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 98 A C 2.214 179.770 177.584 -0.047 0.000 1.186 98 A CA 1.241 53.355 52.037 0.129 0.000 0.616 98 A CB -0.637 18.499 19.000 0.227 0.000 0.823 98 A HN 0.348 nan 8.150 nan 0.000 0.442 99 L N -1.069 120.200 121.223 0.076 0.000 2.201 99 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 99 L C 2.472 179.451 176.870 0.182 0.000 1.105 99 L CA 0.540 55.404 54.840 0.039 0.000 0.775 99 L CB -0.462 41.511 42.059 -0.142 0.000 0.913 99 L HN 0.350 nan 8.230 nan 0.000 0.440 100 L N 0.006 121.385 121.223 0.260 0.000 2.027 100 L HA -0.130 4.209 4.340 -0.001 0.000 0.206 100 L C 2.155 178.986 176.870 -0.065 0.000 1.074 100 L CA 1.727 56.657 54.840 0.151 0.000 0.745 100 L CB -0.230 41.889 42.059 0.099 0.000 0.898 100 L HN 0.216 nan 8.230 nan 0.000 0.433 101 V N -3.797 115.961 119.914 -0.259 0.000 3.596 101 V HA 0.259 4.378 4.120 -0.001 0.000 0.289 101 V C 0.626 176.521 176.094 -0.331 0.000 1.336 101 V CA 0.472 62.535 62.300 -0.394 0.000 1.137 101 V CB -0.775 30.607 31.823 -0.734 0.000 0.966 101 V HN 0.581 nan 8.190 nan 0.000 0.428 102 D N 0.470 120.729 120.400 -0.235 0.000 2.746 102 D HA -0.157 4.482 4.640 -0.001 0.000 0.236 102 D C 0.473 176.621 176.300 -0.252 0.000 1.129 102 D CA 0.810 54.699 54.000 -0.185 0.000 0.691 102 D CB -1.101 39.621 40.800 -0.129 0.000 1.077 102 D HN 1.187 nan 8.370 nan 0.000 0.432 103 A N 0.641 123.231 122.820 -0.383 0.000 2.492 103 A HA 0.310 4.629 4.320 -0.001 0.000 0.236 103 A C 0.633 178.104 177.584 -0.188 0.000 1.078 103 A CA 0.395 52.179 52.037 -0.422 0.000 0.773 103 A CB 0.390 18.987 19.000 -0.672 0.000 1.023 103 A HN 0.387 nan 8.150 nan 0.000 0.504 104 D N 0.106 120.434 120.400 -0.119 0.000 2.329 104 D HA 0.095 4.734 4.640 -0.001 0.000 0.246 104 D C 1.021 177.316 176.300 -0.008 0.000 1.111 104 D CA -0.130 53.841 54.000 -0.049 0.000 0.941 104 D CB 0.896 41.681 40.800 -0.024 0.000 1.169 104 D HN 0.719 nan 8.370 nan 0.000 0.441 105 Q N 1.007 120.807 119.800 0.001 0.000 2.135 105 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 105 Q C 1.893 177.919 176.000 0.044 0.000 0.981 105 Q CA 1.813 57.629 55.803 0.020 0.000 0.856 105 Q CB -0.286 28.460 28.738 0.013 0.000 0.902 105 Q HN 0.710 nan 8.270 nan 0.000 0.425 106 G N -0.691 108.135 108.800 0.043 0.000 2.422 106 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 106 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 106 G C 1.330 176.287 174.900 0.095 0.000 1.146 106 G CA 1.246 46.382 45.100 0.061 0.000 0.769 106 G HN 0.356 nan 8.290 nan 0.000 0.547 107 T N 1.425 116.043 114.554 0.107 0.000 2.708 107 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 107 T C 2.390 177.209 174.700 0.199 0.000 1.037 107 T CA 1.017 63.221 62.100 0.173 0.000 1.146 107 T CB -0.171 68.812 68.868 0.191 0.000 0.865 107 T HN 0.242 nan 8.240 nan 0.000 0.435 108 I N 0.780 121.449 120.570 0.165 0.000 2.208 108 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 108 I C 2.460 178.658 176.117 0.135 0.000 1.097 108 I CA 1.111 62.510 61.300 0.164 0.000 1.363 108 I CB -0.418 37.651 38.000 0.114 0.000 1.051 108 I HN 0.203 nan 8.210 nan 0.000 0.413 109 L N 0.746 122.033 121.223 0.108 0.000 2.012 109 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 109 L C 2.780 179.714 176.870 0.107 0.000 1.073 109 L CA 1.911 56.806 54.840 0.091 0.000 0.748 109 L CB -0.382 41.719 42.059 0.070 0.000 0.891 109 L HN 0.262 nan 8.230 nan 0.000 0.431 110 A N -0.424 122.475 122.820 0.132 0.000 1.933 110 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 110 A C 2.170 179.892 177.584 0.230 0.000 1.175 110 A CA 1.308 53.443 52.037 0.164 0.000 0.628 110 A CB -0.571 18.555 19.000 0.209 0.000 0.814 110 A HN 0.484 nan 8.150 nan 0.000 0.444 111 L N -0.725 120.628 121.223 0.217 0.000 2.056 111 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 111 L C 2.520 179.486 176.870 0.160 0.000 1.078 111 L CA 0.958 55.912 54.840 0.190 0.000 0.749 111 L CB -0.345 41.785 42.059 0.117 0.000 0.901 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 V N -0.119 119.877 119.914 0.138 0.000 2.427 112 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 112 V C 2.548 178.700 176.094 0.097 0.000 1.051 112 V CA 1.897 64.266 62.300 0.116 0.000 1.048 112 V CB -1.070 30.816 31.823 0.105 0.000 0.666 112 V HN 0.578 nan 8.190 nan 0.000 0.456 113 G N -0.418 108.438 108.800 0.093 0.000 2.402 113 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 113 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 113 G C 1.768 176.704 174.900 0.059 0.000 1.162 113 G CA 0.944 46.081 45.100 0.062 0.000 0.777 113 G HN 0.590 nan 8.290 nan 0.000 0.539 114 A N 0.677 123.555 122.820 0.097 0.000 1.933 114 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 114 A C 2.104 179.753 177.584 0.108 0.000 1.175 114 A CA 2.032 54.132 52.037 0.106 0.000 0.628 114 A CB -0.495 18.670 19.000 0.275 0.000 0.814 114 A HN 0.354 nan 8.150 nan 0.000 0.444 115 D N -0.268 120.206 120.400 0.124 0.000 2.117 115 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 115 D C 2.062 178.393 176.300 0.052 0.000 0.987 115 D CA 1.526 55.590 54.000 0.107 0.000 0.829 115 D CB -0.353 40.525 40.800 0.130 0.000 0.961 115 D HN 0.354 nan 8.370 nan 0.000 0.460 116 G N 0.984 109.809 108.800 0.042 0.000 2.422 116 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 116 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 116 G C 1.982 176.889 174.900 0.011 0.000 1.146 116 G CA 0.487 45.594 45.100 0.012 0.000 0.769 116 G HN 0.335 nan 8.290 nan 0.000 0.547 117 I N 0.294 120.876 120.570 0.021 0.000 2.202 117 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 117 I C 2.778 178.909 176.117 0.025 0.000 1.091 117 I CA 1.359 62.671 61.300 0.020 0.000 1.368 117 I CB -0.253 37.756 38.000 0.014 0.000 1.058 117 I HN 0.237 nan 8.210 nan 0.000 0.410 118 M N 0.929 120.544 119.600 0.026 0.000 2.073 118 M HA -0.261 4.218 4.480 -0.001 0.000 0.258 118 M C 2.199 178.520 176.300 0.035 0.000 1.070 118 M CA 2.129 57.435 55.300 0.010 0.000 1.103 118 M CB -0.016 32.589 32.600 0.008 0.000 1.321 118 M HN 0.095 nan 8.290 nan 0.000 0.405 119 I N 0.133 120.737 120.570 0.058 0.000 2.353 119 I HA -0.082 4.087 4.170 -0.001 0.000 0.248 119 I C 2.675 178.858 176.117 0.110 0.000 1.119 119 I CA 1.419 62.812 61.300 0.154 0.000 1.417 119 I CB -2.318 35.756 38.000 0.124 0.000 1.078 119 I HN 0.442 nan 8.210 nan 0.000 0.421 120 G N 1.326 110.137 108.800 0.019 0.000 2.433 120 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 120 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 120 G C 1.707 176.541 174.900 -0.110 0.000 1.186 120 G CA 1.680 46.748 45.100 -0.053 0.000 0.779 120 G HN 0.459 nan 8.290 nan 0.000 0.543 121 T N -0.963 113.570 114.554 -0.036 0.000 2.915 121 T HA 0.098 4.447 4.350 -0.001 0.000 0.269 121 T C 2.413 177.102 174.700 -0.018 0.000 1.071 121 T CA 1.484 63.585 62.100 0.001 0.000 1.132 121 T CB -0.496 68.508 68.868 0.227 0.000 0.878 121 T HN 0.259 nan 8.240 nan 0.000 0.479 122 G N 1.711 110.518 108.800 0.012 0.000 2.421 122 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.216 122 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.216 122 G C 1.425 176.291 174.900 -0.057 0.000 1.171 122 G CA 0.970 46.116 45.100 0.076 0.000 0.775 122 G HN 0.463 nan 8.290 nan 0.000 0.543 123 L N 0.786 121.779 121.223 -0.383 0.000 2.056 123 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 123 L C 2.945 179.568 176.870 -0.412 0.000 1.078 123 L CA 1.343 55.730 54.840 -0.754 0.000 0.749 123 L CB -0.514 41.164 42.059 -0.634 0.000 0.901 123 L HN 0.084 nan 8.230 nan 0.000 0.433 124 V N 0.067 119.729 119.914 -0.420 0.000 2.392 124 V HA -0.233 3.887 4.120 -0.001 0.000 0.249 124 V C 2.578 178.382 176.094 -0.483 0.000 1.059 124 V CA 1.808 63.754 62.300 -0.589 0.000 1.051 124 V CB -1.595 29.577 31.823 -1.085 0.000 0.658 124 V HN 0.639 nan 8.190 nan 0.000 0.455 125 G N -0.533 108.129 108.800 -0.230 0.000 2.408 125 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.217 125 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.217 125 G C 1.655 176.729 174.900 0.290 0.000 1.150 125 G CA 0.807 46.016 45.100 0.181 0.000 0.776 125 G HN 0.616 nan 8.290 nan 0.000 0.542 126 A N -0.056 122.947 122.820 0.304 0.000 2.168 126 A HA 0.314 4.633 4.320 -0.001 0.000 0.215 126 A C 2.111 179.720 177.584 0.042 0.000 1.152 126 A CA 0.690 52.876 52.037 0.248 0.000 0.716 126 A CB -0.154 19.003 19.000 0.263 0.000 0.794 126 A HN 0.373 nan 8.150 nan 0.000 0.465 127 L N -1.148 120.050 121.223 -0.042 0.000 2.664 127 L HA 0.095 4.434 4.340 -0.001 0.000 0.233 127 L C 0.311 177.160 176.870 -0.036 0.000 1.113 127 L CA -0.161 54.645 54.840 -0.058 0.000 0.896 127 L CB -0.018 41.956 42.059 -0.142 0.000 1.163 127 L HN 0.054 nan 8.230 nan 0.000 0.497 128 T N 0.923 115.458 114.554 -0.032 0.000 2.928 128 T HA 0.018 4.368 4.350 -0.001 0.000 0.305 128 T C 1.176 175.889 174.700 0.022 0.000 1.035 128 T CA 0.297 62.418 62.100 0.035 0.000 1.145 128 T CB 1.073 70.043 68.868 0.170 0.000 0.963 128 T HN 0.203 nan 8.240 nan 0.000 0.545 129 K N 1.492 121.937 120.400 0.075 0.000 2.361 129 K HA 0.120 4.439 4.320 -0.001 0.000 0.196 129 K C 0.304 176.953 176.600 0.081 0.000 1.039 129 K CA 0.249 56.594 56.287 0.097 0.000 1.001 129 K CB 0.458 33.006 32.500 0.081 0.000 0.795 129 K HN 0.319 nan 8.250 nan 0.000 0.495 130 V N 2.622 122.569 119.914 0.056 0.000 2.385 130 V HA -0.035 4.084 4.120 -0.001 0.000 0.269 130 V C 0.856 176.974 176.094 0.040 0.000 1.043 130 V CA -0.310 61.975 62.300 -0.024 0.000 0.906 130 V CB 0.402 32.051 31.823 -0.290 0.000 0.995 130 V HN 0.176 nan 8.190 nan 0.000 0.467 131 Y N 4.762 125.032 120.300 -0.051 0.000 2.069 131 Y HA -0.310 4.239 4.550 -0.001 0.000 0.278 131 Y C 2.717 178.624 175.900 0.012 0.000 1.175 131 Y CA 2.269 60.328 58.100 -0.068 0.000 1.134 131 Y CB -0.530 37.986 38.460 0.094 0.000 0.965 131 Y HN 0.756 nan 8.280 nan 0.000 0.498 132 S N -1.015 114.848 115.700 0.273 0.000 2.399 132 S HA -0.210 4.259 4.470 -0.001 0.000 0.231 132 S C 1.930 176.800 174.600 0.448 0.000 1.022 132 S CA 1.283 59.682 58.200 0.332 0.000 0.983 132 S CB -1.099 62.206 63.200 0.175 0.000 0.803 132 S HN 0.414 nan 8.310 nan 0.000 0.480 133 Y N 2.390 122.798 120.300 0.180 0.000 2.352 133 Y HA 0.171 4.720 4.550 -0.001 0.000 0.292 133 Y C 2.555 178.582 175.900 0.211 0.000 1.136 133 Y CA 0.032 58.219 58.100 0.144 0.000 1.227 133 Y CB -0.752 37.802 38.460 0.156 0.000 0.991 133 Y HN 0.311 nan 8.280 nan 0.000 0.545 134 R N -1.016 119.665 120.500 0.301 0.000 2.105 134 R HA -0.180 4.160 4.340 -0.001 0.000 0.239 134 R C 1.827 178.259 176.300 0.220 0.000 1.135 134 R CA 1.664 57.878 56.100 0.189 0.000 0.967 134 R CB -0.571 29.601 30.300 -0.214 0.000 0.861 134 R HN 0.228 nan 8.270 nan 0.000 0.442 135 F N -0.431 119.745 119.950 0.378 0.000 2.456 135 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 135 F C 2.180 178.166 175.800 0.309 0.000 1.104 135 F CA 0.394 58.600 58.000 0.342 0.000 1.435 135 F CB -0.270 38.840 39.000 0.183 0.000 1.078 135 F HN -0.227 nan 8.300 nan 0.000 0.546 136 V N -1.425 118.672 119.914 0.305 0.000 2.379 136 V HA -0.273 3.847 4.120 -0.001 0.000 0.245 136 V C 1.989 178.036 176.094 -0.078 0.000 1.044 136 V CA 1.567 63.880 62.300 0.021 0.000 1.036 136 V CB -0.720 30.959 31.823 -0.239 0.000 0.664 136 V HN 0.396 nan 8.190 nan 0.000 0.453 137 W N -1.197 120.167 121.300 0.107 0.000 2.381 137 W HA -0.153 4.506 4.660 -0.001 0.000 0.301 137 W C 2.436 178.947 176.519 -0.015 0.000 1.205 137 W CA 1.008 58.370 57.345 0.028 0.000 1.285 137 W CB -0.547 28.930 29.460 0.028 0.000 1.133 137 W HN 0.363 nan 8.180 nan 0.000 0.521 138 W N 1.371 122.679 121.300 0.012 0.000 2.338 138 W HA -0.261 4.399 4.660 -0.001 0.000 0.304 138 W C 2.344 178.807 176.519 -0.094 0.000 1.212 138 W CA 3.027 60.208 57.345 -0.273 0.000 1.264 138 W CB -0.727 28.492 29.460 -0.401 0.000 1.142 138 W HN -0.126 nan 8.180 nan 0.000 0.512 139 A N 0.590 123.474 122.820 0.107 0.000 1.883 139 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 139 A C 2.041 179.493 177.584 -0.220 0.000 1.186 139 A CA 2.304 54.275 52.037 -0.110 0.000 0.624 139 A CB -1.097 17.969 19.000 0.111 0.000 0.822 139 A HN 0.423 nan 8.150 nan 0.000 0.444 140 I N -0.814 119.685 120.570 -0.117 0.000 2.252 140 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 140 I C 2.807 178.859 176.117 -0.109 0.000 1.102 140 I CA 1.428 62.671 61.300 -0.095 0.000 1.385 140 I CB -0.307 37.671 38.000 -0.037 0.000 1.064 140 I HN 0.418 nan 8.210 nan 0.000 0.414 141 S N 0.278 115.899 115.700 -0.132 0.000 2.368 141 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 141 S C 2.064 176.524 174.600 -0.233 0.000 1.030 141 S CA 2.266 60.375 58.200 -0.152 0.000 0.999 141 S CB -0.331 62.762 63.200 -0.178 0.000 0.844 141 S HN 0.430 nan 8.310 nan 0.000 0.459 142 T N 1.838 116.134 114.554 -0.430 0.000 2.821 142 T HA 0.097 4.446 4.350 -0.001 0.000 0.267 142 T C 2.079 176.651 174.700 -0.213 0.000 1.046 142 T CA 1.166 63.014 62.100 -0.419 0.000 1.139 142 T CB -0.625 67.785 68.868 -0.763 0.000 0.871 142 T HN 0.522 nan 8.240 nan 0.000 0.454 143 A N 1.451 124.160 122.820 -0.185 0.000 1.933 143 A HA 0.165 4.485 4.320 -0.001 0.000 0.218 143 A C 2.618 180.193 177.584 -0.015 0.000 1.175 143 A CA 1.739 53.722 52.037 -0.090 0.000 0.628 143 A CB -0.997 17.948 19.000 -0.091 0.000 0.814 143 A HN 0.500 nan 8.150 nan 0.000 0.444 144 A N -0.636 122.172 122.820 -0.020 0.000 1.898 144 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 144 A C 2.266 179.923 177.584 0.123 0.000 1.181 144 A CA 1.793 53.861 52.037 0.052 0.000 0.620 144 A CB -0.509 18.504 19.000 0.023 0.000 0.819 144 A HN 0.611 nan 8.150 nan 0.000 0.442 145 M N -0.498 119.140 119.600 0.062 0.000 2.175 145 M HA -0.051 4.428 4.480 -0.001 0.000 0.264 145 M C 1.720 178.082 176.300 0.102 0.000 1.063 145 M CA 1.472 56.837 55.300 0.108 0.000 1.119 145 M CB -0.258 32.385 32.600 0.072 0.000 1.377 145 M HN 0.406 nan 8.290 nan 0.000 0.415 146 L N -0.784 120.481 121.223 0.070 0.000 2.141 146 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 146 L C 2.516 179.459 176.870 0.122 0.000 1.094 146 L CA 1.113 55.999 54.840 0.076 0.000 0.763 146 L CB -0.966 41.119 42.059 0.042 0.000 0.908 146 L HN 0.376 nan 8.230 nan 0.000 0.437 147 Y N 0.957 121.276 120.300 0.032 0.000 2.163 147 Y HA -0.218 4.332 4.550 -0.001 0.000 0.288 147 Y C 2.343 178.297 175.900 0.091 0.000 1.136 147 Y CA 1.381 59.507 58.100 0.045 0.000 1.147 147 Y CB -0.199 38.262 38.460 0.003 0.000 0.987 147 Y HN -0.013 nan 8.280 nan 0.000 0.509 148 I N -0.072 120.473 120.570 -0.043 0.000 2.179 148 I HA -0.346 3.823 4.170 -0.001 0.000 0.242 148 I C 2.350 178.337 176.117 -0.217 0.000 1.088 148 I CA 1.466 62.670 61.300 -0.159 0.000 1.357 148 I CB -0.468 37.542 38.000 0.016 0.000 1.051 148 I HN 0.265 nan 8.210 nan 0.000 0.409 149 L N -0.794 120.367 121.223 -0.104 0.000 2.093 149 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 149 L C 2.664 179.538 176.870 0.005 0.000 1.085 149 L CA 1.376 56.159 54.840 -0.094 0.000 0.755 149 L CB -0.740 41.297 42.059 -0.037 0.000 0.904 149 L HN 0.273 nan 8.230 nan 0.000 0.435 150 Y N 0.429 120.699 120.300 -0.050 0.000 2.145 150 Y HA -0.243 4.307 4.550 -0.001 0.000 0.286 150 Y C 2.462 178.414 175.900 0.086 0.000 1.145 150 Y CA 1.687 59.843 58.100 0.094 0.000 1.148 150 Y CB -0.209 38.246 38.460 -0.008 0.000 0.981 150 Y HN -0.189 nan 8.280 nan 0.000 0.507 151 V N -0.119 119.782 119.914 -0.023 0.000 2.287 151 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 151 V C 2.324 178.318 176.094 -0.166 0.000 1.053 151 V CA 1.775 64.005 62.300 -0.117 0.000 1.027 151 V CB -0.812 30.805 31.823 -0.344 0.000 0.646 151 V HN 0.366 nan 8.190 nan 0.000 0.447 152 L N -1.325 119.720 121.223 -0.296 0.000 2.083 152 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 152 L C 2.038 178.922 176.870 0.023 0.000 1.083 152 L CA 1.970 56.630 54.840 -0.301 0.000 0.752 152 L CB -0.847 41.017 42.059 -0.325 0.000 0.899 152 L HN 0.366 nan 8.230 nan 0.000 0.433 153 F N -2.073 117.782 119.950 -0.159 0.000 2.219 153 F HA -0.119 4.407 4.527 -0.001 0.000 0.294 153 F C 2.042 177.626 175.800 -0.359 0.000 1.086 153 F CA 1.051 58.904 58.000 -0.246 0.000 1.330 153 F CB -0.019 38.788 39.000 -0.321 0.000 1.047 153 F HN -0.032 nan 8.300 nan 0.000 0.495 154 F N -0.322 119.490 119.950 -0.230 0.000 2.317 154 F HA 0.195 4.722 4.527 -0.001 0.000 0.293 154 F C 2.368 178.086 175.800 -0.137 0.000 1.085 154 F CA 0.989 58.811 58.000 -0.297 0.000 1.390 154 F CB -1.008 37.655 39.000 -0.562 0.000 1.077 154 F HN -0.020 nan 8.300 nan 0.000 0.517 155 G N -0.212 108.663 108.800 0.124 0.000 2.624 155 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 155 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 155 G C 1.431 176.452 174.900 0.202 0.000 1.274 155 G CA 0.324 45.535 45.100 0.185 0.000 0.856 155 G HN 0.086 nan 8.290 nan 0.000 0.555 156 F N 1.909 121.810 119.950 -0.080 0.000 2.085 156 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 156 F C 3.169 178.797 175.800 -0.287 0.000 1.096 156 F CA 1.706 59.566 58.000 -0.234 0.000 1.227 156 F CB -1.246 37.621 39.000 -0.221 0.000 0.983 156 F HN 0.077 nan 8.300 nan 0.000 0.482 157 T N -1.475 113.207 114.554 0.213 0.000 2.803 157 T HA -0.222 4.127 4.350 -0.001 0.000 0.269 157 T C 2.310 176.995 174.700 -0.026 0.000 1.052 157 T CA 1.560 63.780 62.100 0.200 0.000 1.136 157 T CB -0.515 68.298 68.868 -0.092 0.000 0.864 157 T HN 0.280 nan 8.240 nan 0.000 0.467 158 S N 0.351 116.014 115.700 -0.061 0.000 2.371 158 S HA -0.003 4.467 4.470 -0.001 0.000 0.224 158 S C 2.014 176.561 174.600 -0.087 0.000 1.029 158 S CA 1.009 59.169 58.200 -0.067 0.000 0.978 158 S CB -0.141 63.039 63.200 -0.033 0.000 0.833 158 S HN 0.405 nan 8.310 nan 0.000 0.466 159 K N 0.258 120.577 120.400 -0.134 0.000 2.366 159 K HA 0.206 4.525 4.320 -0.001 0.000 0.198 159 K C 1.739 178.214 176.600 -0.209 0.000 1.044 159 K CA 0.677 56.856 56.287 -0.180 0.000 0.973 159 K CB -0.182 32.166 32.500 -0.253 0.000 0.767 159 K HN 0.393 nan 8.250 nan 0.000 0.475 160 A N 0.783 123.460 122.820 -0.238 0.000 2.206 160 A HA -0.043 4.276 4.320 -0.001 0.000 0.211 160 A C 1.235 178.766 177.584 -0.088 0.000 1.158 160 A CA 0.816 52.731 52.037 -0.204 0.000 0.761 160 A CB -0.026 18.852 19.000 -0.204 0.000 0.801 160 A HN 0.179 nan 8.150 nan 0.000 0.473 161 E N 0.177 120.331 120.200 -0.078 0.000 2.481 161 E HA -0.045 4.304 4.350 -0.001 0.000 0.195 161 E C 1.736 178.304 176.600 -0.052 0.000 1.047 161 E CA 0.991 57.360 56.400 -0.052 0.000 0.867 161 E CB -0.128 29.543 29.700 -0.049 0.000 0.858 161 E HN 0.734 nan 8.360 nan 0.000 0.513 162 S N -0.879 114.781 115.700 -0.067 0.000 2.556 162 S HA 0.158 4.627 4.470 -0.001 0.000 0.216 162 S C 1.051 175.619 174.600 -0.054 0.000 0.970 162 S CA -0.258 57.907 58.200 -0.058 0.000 0.912 162 S CB 0.208 63.368 63.200 -0.067 0.000 0.790 162 S HN -0.078 nan 8.310 nan 0.000 0.504 163 M N 1.847 121.411 119.600 -0.060 0.000 2.369 163 M HA 0.506 4.986 4.480 -0.001 0.000 0.291 163 M C 0.461 176.742 176.300 -0.031 0.000 1.178 163 M CA -0.424 54.847 55.300 -0.048 0.000 0.996 163 M CB 0.233 32.797 32.600 -0.061 0.000 1.472 163 M HN 0.058 nan 8.290 nan 0.000 0.496 164 R N 1.713 122.200 120.500 -0.022 0.000 2.539 164 R HA 0.215 4.554 4.340 -0.001 0.000 0.275 164 R C -1.517 174.774 176.300 -0.015 0.000 1.077 164 R CA -1.523 54.567 56.100 -0.017 0.000 1.097 164 R CB -0.155 30.137 30.300 -0.012 0.000 1.018 164 R HN 0.381 nan 8.270 nan 0.000 0.483 165 P HA -0.239 nan 4.420 nan 0.000 0.217 165 P C 0.914 178.206 177.300 -0.014 0.000 1.151 165 P CA 1.372 64.463 63.100 -0.014 0.000 0.849 165 P CB 0.423 32.113 31.700 -0.017 0.000 0.787 166 E N 0.669 120.860 120.200 -0.016 0.000 2.077 166 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 166 E C 1.883 178.472 176.600 -0.019 0.000 0.989 166 E CA 1.358 57.746 56.400 -0.019 0.000 0.800 166 E CB -1.353 28.336 29.700 -0.018 0.000 0.746 166 E HN 0.052 nan 8.360 nan 0.000 0.452 167 V N 0.932 120.838 119.914 -0.014 0.000 2.379 167 V HA -0.099 4.020 4.120 -0.001 0.000 0.245 167 V C 2.474 178.581 176.094 0.023 0.000 1.044 167 V CA 1.610 63.901 62.300 -0.014 0.000 1.036 167 V CB -0.979 30.833 31.823 -0.019 0.000 0.664 167 V HN 0.441 nan 8.190 nan 0.000 0.453 168 A N 1.020 123.855 122.820 0.024 0.000 1.902 168 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 168 A C 2.527 180.155 177.584 0.073 0.000 1.181 168 A CA 2.234 54.313 52.037 0.069 0.000 0.623 168 A CB -0.729 18.287 19.000 0.027 0.000 0.818 168 A HN 0.671 nan 8.150 nan 0.000 0.443 169 S N -1.271 114.437 115.700 0.014 0.000 2.428 169 S HA -0.108 4.361 4.470 -0.001 0.000 0.230 169 S C 1.773 176.349 174.600 -0.040 0.000 1.014 169 S CA 1.720 59.909 58.200 -0.019 0.000 0.957 169 S CB -0.905 62.278 63.200 -0.028 0.000 0.784 169 S HN 0.459 nan 8.310 nan 0.000 0.499 170 T N 1.794 116.330 114.554 -0.031 0.000 2.812 170 T HA 0.091 4.440 4.350 -0.001 0.000 0.264 170 T C 1.252 175.910 174.700 -0.070 0.000 1.042 170 T CA 1.167 63.223 62.100 -0.073 0.000 1.140 170 T CB -0.501 68.310 68.868 -0.095 0.000 0.870 170 T HN 0.489 nan 8.240 nan 0.000 0.445 171 F N 3.521 123.404 119.950 -0.113 0.000 2.134 171 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 171 F C 2.228 177.987 175.800 -0.070 0.000 1.097 171 F CA 1.317 59.267 58.000 -0.083 0.000 1.264 171 F CB -0.419 38.554 39.000 -0.046 0.000 1.001 171 F HN 0.099 nan 8.300 nan 0.000 0.479 172 K N 0.256 120.435 120.400 -0.369 0.000 2.044 172 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 172 K C 1.833 178.221 176.600 -0.353 0.000 1.049 172 K CA 2.300 58.336 56.287 -0.418 0.000 0.927 172 K CB -1.360 31.032 32.500 -0.181 0.000 0.713 172 K HN 0.275 nan 8.250 nan 0.000 0.443 173 V N 2.222 121.993 119.914 -0.239 0.000 2.295 173 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 173 V C 2.570 178.542 176.094 -0.203 0.000 1.049 173 V CA 1.721 63.913 62.300 -0.181 0.000 1.024 173 V CB -0.520 31.218 31.823 -0.141 0.000 0.648 173 V HN 0.304 nan 8.190 nan 0.000 0.447 174 L N -0.313 120.748 121.223 -0.269 0.000 2.083 174 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 174 L C 2.761 179.532 176.870 -0.166 0.000 1.083 174 L CA 1.790 56.474 54.840 -0.259 0.000 0.752 174 L CB -0.666 41.158 42.059 -0.392 0.000 0.899 174 L HN 0.298 nan 8.230 nan 0.000 0.433 175 R N 0.810 121.067 120.500 -0.405 0.000 2.081 175 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 175 R C 1.883 178.046 176.300 -0.230 0.000 1.131 175 R CA 1.930 57.774 56.100 -0.427 0.000 0.960 175 R CB -0.281 29.489 30.300 -0.884 0.000 0.856 175 R HN 0.502 nan 8.270 nan 0.000 0.436 176 N N -0.354 118.227 118.700 -0.199 0.000 2.106 176 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 176 N C 1.825 177.307 175.510 -0.048 0.000 1.029 176 N CA 1.316 54.306 53.050 -0.099 0.000 0.848 176 N CB 0.033 38.469 38.487 -0.085 0.000 1.007 176 N HN 0.006 nan 8.380 nan 0.000 0.423 177 V N 1.159 121.060 119.914 -0.023 0.000 2.407 177 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 177 V C 2.168 178.327 176.094 0.108 0.000 1.055 177 V CA 1.755 64.091 62.300 0.060 0.000 1.049 177 V CB -0.806 31.079 31.823 0.104 0.000 0.662 177 V HN 0.412 nan 8.190 nan 0.000 0.455 178 T N -0.192 114.394 114.554 0.053 0.000 2.737 178 T HA -0.147 4.202 4.350 -0.001 0.000 0.265 178 T C 1.973 176.587 174.700 -0.143 0.000 1.038 178 T CA 1.572 63.621 62.100 -0.085 0.000 1.144 178 T CB -0.241 68.427 68.868 -0.333 0.000 0.866 178 T HN 0.274 nan 8.240 nan 0.000 0.434 179 V N 1.313 121.150 119.914 -0.129 0.000 2.295 179 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 179 V C 2.686 178.796 176.094 0.028 0.000 1.049 179 V CA 1.422 63.674 62.300 -0.080 0.000 1.024 179 V CB -0.679 31.084 31.823 -0.100 0.000 0.648 179 V HN 0.311 nan 8.190 nan 0.000 0.447 180 V N -0.405 119.532 119.914 0.039 0.000 2.307 180 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 180 V C 2.249 178.427 176.094 0.139 0.000 1.045 180 V CA 1.920 64.260 62.300 0.067 0.000 1.024 180 V CB -0.489 31.360 31.823 0.043 0.000 0.651 180 V HN 0.422 nan 8.190 nan 0.000 0.449 181 L N -1.878 119.476 121.223 0.218 0.000 2.005 181 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 181 L C 2.502 179.663 176.870 0.485 0.000 1.072 181 L CA 1.771 56.800 54.840 0.314 0.000 0.744 181 L CB -0.613 41.679 42.059 0.389 0.000 0.895 181 L HN 0.377 nan 8.230 nan 0.000 0.433 182 W N 0.383 121.791 121.300 0.181 0.000 2.342 182 W HA -0.151 4.509 4.660 -0.001 0.000 0.297 182 W C 2.896 179.519 176.519 0.173 0.000 1.213 182 W CA 1.102 58.542 57.345 0.159 0.000 1.251 182 W CB -1.092 28.356 29.460 -0.021 0.000 1.136 182 W HN 0.034 nan 8.180 nan 0.000 0.526 183 S N 0.009 115.908 115.700 0.332 0.000 2.400 183 S HA -0.164 4.306 4.470 -0.001 0.000 0.232 183 S C 2.009 176.728 174.600 0.198 0.000 1.025 183 S CA 1.395 59.718 58.200 0.206 0.000 0.993 183 S CB -0.684 62.590 63.200 0.123 0.000 0.808 183 S HN 0.266 nan 8.310 nan 0.000 0.478 184 A N 0.197 123.131 122.820 0.190 0.000 1.968 184 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 184 A C 1.758 179.407 177.584 0.108 0.000 1.169 184 A CA 0.911 53.003 52.037 0.093 0.000 0.638 184 A CB -0.775 18.213 19.000 -0.020 0.000 0.812 184 A HN 0.511 nan 8.150 nan 0.000 0.446 185 Y N 0.757 121.124 120.300 0.111 0.000 2.128 185 Y HA -0.156 4.393 4.550 -0.001 0.000 0.284 185 Y C -0.007 176.087 175.900 0.324 0.000 1.154 185 Y CA 2.250 60.464 58.100 0.190 0.000 1.149 185 Y CB -1.266 37.170 38.460 -0.040 0.000 0.976 185 Y HN 0.358 nan 8.280 nan 0.000 0.505 186 P HA -0.107 nan 4.420 nan 0.000 0.221 186 P C 1.621 179.345 177.300 0.706 0.000 1.150 186 P CA 1.489 64.923 63.100 0.557 0.000 0.800 186 P CB 0.038 31.896 31.700 0.264 0.000 0.787 187 V N 0.203 120.377 119.914 0.435 0.000 2.379 187 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 187 V C 2.841 179.078 176.094 0.238 0.000 1.044 187 V CA 1.422 63.911 62.300 0.315 0.000 1.036 187 V CB -1.091 30.840 31.823 0.180 0.000 0.664 187 V HN -0.071 nan 8.190 nan 0.000 0.453 188 V N -1.101 118.906 119.914 0.156 0.000 2.343 188 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 188 V C 2.014 178.214 176.094 0.177 0.000 1.051 188 V CA 2.391 64.676 62.300 -0.026 0.000 1.036 188 V CB -0.764 30.779 31.823 -0.466 0.000 0.654 188 V HN 0.762 nan 8.190 nan 0.000 0.451 189 W N 0.036 121.498 121.300 0.270 0.000 2.358 189 W HA -0.213 4.446 4.660 -0.001 0.000 0.303 189 W C 2.237 178.877 176.519 0.203 0.000 1.208 189 W CA 1.622 59.204 57.345 0.396 0.000 1.274 189 W CB -0.154 29.674 29.460 0.613 0.000 1.138 189 W HN 0.178 nan 8.180 nan 0.000 0.515 190 L N 1.239 122.804 121.223 0.569 0.000 2.046 190 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 190 L C 2.249 179.218 176.870 0.165 0.000 1.077 190 L CA 2.236 57.223 54.840 0.244 0.000 0.747 190 L CB -0.842 41.192 42.059 -0.041 0.000 0.896 190 L HN 0.293 nan 8.230 nan 0.000 0.432 191 I N -3.889 116.754 120.570 0.121 0.000 3.793 191 I HA 0.349 4.519 4.170 -0.001 0.000 0.315 191 I C 1.142 177.289 176.117 0.051 0.000 1.275 191 I CA 0.212 61.553 61.300 0.070 0.000 1.214 191 I CB -0.718 37.305 38.000 0.038 0.000 1.018 191 I HN 0.116 nan 8.210 nan 0.000 0.439 192 G N 0.696 109.521 108.800 0.042 0.000 2.641 192 G HA2 0.233 4.192 3.960 -0.001 0.000 0.239 192 G HA3 0.233 4.192 3.960 -0.001 0.000 0.239 192 G C 0.537 175.437 174.900 0.000 0.000 1.402 192 G CA 0.107 45.214 45.100 0.011 0.000 1.046 192 G HN 0.123 nan 8.290 nan 0.000 0.565 193 S N -0.204 115.499 115.700 0.004 0.000 2.400 193 S HA -0.113 4.357 4.470 -0.001 0.000 0.232 193 S C 2.163 176.728 174.600 -0.058 0.000 1.025 193 S CA 1.846 60.048 58.200 0.002 0.000 0.993 193 S CB -0.184 63.041 63.200 0.041 0.000 0.808 193 S HN 0.567 nan 8.310 nan 0.000 0.478 194 E N 0.500 120.514 120.200 -0.310 0.000 2.216 194 E HA 0.143 4.492 4.350 -0.001 0.000 0.192 194 E C 1.546 177.617 176.600 -0.881 0.000 0.988 194 E CA 0.770 56.722 56.400 -0.747 0.000 0.834 194 E CB -0.291 28.377 29.700 -1.720 0.000 0.772 194 E HN 0.478 nan 8.360 nan 0.000 0.479 195 G N -0.369 108.138 108.800 -0.489 0.000 3.345 195 G HA2 0.360 4.319 3.960 -0.001 0.000 0.202 195 G HA3 0.360 4.319 3.960 -0.001 0.000 0.202 195 G C 1.111 176.204 174.900 0.321 0.000 1.740 195 G CA 0.049 45.091 45.100 -0.097 0.000 0.806 195 G HN 0.183 nan 8.290 nan 0.000 0.718 196 A N -0.665 122.367 122.820 0.353 0.000 2.131 196 A HA 0.332 4.651 4.320 -0.001 0.000 0.220 196 A C 2.098 179.824 177.584 0.237 0.000 1.158 196 A CA 1.908 54.127 52.037 0.302 0.000 0.665 196 A CB -1.050 18.038 19.000 0.146 0.000 0.795 196 A HN 2.268 nan 8.150 nan 0.000 0.460 197 G N -1.173 107.729 108.800 0.169 0.000 2.249 197 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.273 197 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.273 197 G C 0.648 175.594 174.900 0.076 0.000 1.036 197 G CA 0.665 45.832 45.100 0.110 0.000 0.824 197 G HN 0.499 nan 8.290 nan 0.000 0.504 198 I N -0.797 119.812 120.570 0.065 0.000 2.296 198 I HA 0.014 4.183 4.170 -0.001 0.000 0.242 198 I C 1.442 177.573 176.117 0.023 0.000 1.087 198 I CA 0.679 62.003 61.300 0.040 0.000 1.393 198 I CB -0.152 37.867 38.000 0.032 0.000 1.093 198 I HN 0.074 nan 8.210 nan 0.000 0.421 199 V N 3.935 123.858 119.914 0.014 0.000 2.488 199 V HA 0.164 4.283 4.120 -0.001 0.000 0.277 199 V C -1.911 174.188 176.094 0.009 0.000 1.046 199 V CA -1.490 60.809 62.300 -0.002 0.000 0.986 199 V CB 0.364 32.169 31.823 -0.030 0.000 0.989 199 V HN 0.130 nan 8.190 nan 0.000 0.475 200 P HA 0.034 nan 4.420 nan 0.000 0.270 200 P C 0.751 178.080 177.300 0.049 0.000 1.223 200 P CA -0.368 62.751 63.100 0.032 0.000 0.785 200 P CB 1.137 32.858 31.700 0.036 0.000 0.923 201 L N 2.547 123.815 121.223 0.075 0.000 2.042 201 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 201 L C 2.333 179.296 176.870 0.155 0.000 1.076 201 L CA 2.154 57.070 54.840 0.126 0.000 0.749 201 L CB -1.548 40.599 42.059 0.147 0.000 0.893 201 L HN 0.491 nan 8.230 nan 0.000 0.432 202 N N 0.162 118.956 118.700 0.157 0.000 2.043 202 N HA -0.278 4.462 4.740 -0.001 0.000 0.193 202 N C 1.972 177.587 175.510 0.174 0.000 1.037 202 N CA 2.547 55.735 53.050 0.229 0.000 0.851 202 N CB -0.894 37.720 38.487 0.211 0.000 1.027 202 N HN 0.512 nan 8.380 nan 0.000 0.422 203 I N 1.428 122.035 120.570 0.062 0.000 2.252 203 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 203 I C 2.817 178.854 176.117 -0.134 0.000 1.102 203 I CA 1.335 62.592 61.300 -0.072 0.000 1.385 203 I CB -0.367 37.601 38.000 -0.053 0.000 1.064 203 I HN 0.327 nan 8.210 nan 0.000 0.414 204 E N 0.739 120.903 120.200 -0.061 0.000 2.110 204 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 204 E C 1.954 178.523 176.600 -0.051 0.000 0.988 204 E CA 1.854 58.191 56.400 -0.105 0.000 0.804 204 E CB 0.041 29.733 29.700 -0.014 0.000 0.745 204 E HN 0.379 nan 8.360 nan 0.000 0.458 205 T N 1.568 116.171 114.554 0.082 0.000 2.821 205 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 205 T C 1.754 176.486 174.700 0.054 0.000 1.046 205 T CA 1.101 63.308 62.100 0.178 0.000 1.139 205 T CB -0.270 68.737 68.868 0.232 0.000 0.871 205 T HN 0.218 nan 8.240 nan 0.000 0.454 206 L N 1.230 122.287 121.223 -0.276 0.000 2.042 206 L HA 0.011 4.350 4.340 -0.001 0.000 0.210 206 L C 2.053 178.701 176.870 -0.371 0.000 1.076 206 L CA 1.696 56.117 54.840 -0.698 0.000 0.749 206 L CB -0.906 40.417 42.059 -1.227 0.000 0.893 206 L HN 0.230 nan 8.230 nan 0.000 0.432 207 L N -1.668 119.374 121.223 -0.301 0.000 2.017 207 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 207 L C 2.508 179.272 176.870 -0.176 0.000 1.073 207 L CA 1.159 55.831 54.840 -0.280 0.000 0.745 207 L CB -0.752 41.087 42.059 -0.367 0.000 0.894 207 L HN 0.205 nan 8.230 nan 0.000 0.432 208 F N 0.599 120.517 119.950 -0.052 0.000 2.171 208 F HA -0.238 4.288 4.527 -0.001 0.000 0.300 208 F C 2.581 178.461 175.800 0.135 0.000 1.090 208 F CA 1.661 59.686 58.000 0.042 0.000 1.293 208 F CB -0.724 38.384 39.000 0.180 0.000 1.013 208 F HN 0.163 nan 8.300 nan 0.000 0.486 209 M N -1.152 118.640 119.600 0.319 0.000 2.175 209 M HA -0.081 4.398 4.480 -0.001 0.000 0.264 209 M C 1.658 178.028 176.300 0.116 0.000 1.063 209 M CA 1.765 57.221 55.300 0.260 0.000 1.119 209 M CB -1.151 31.572 32.600 0.204 0.000 1.377 209 M HN -0.125 nan 8.290 nan 0.000 0.415 210 V N 1.010 120.943 119.914 0.032 0.000 2.427 210 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 210 V C 2.539 178.656 176.094 0.039 0.000 1.051 210 V CA 1.692 63.990 62.300 -0.003 0.000 1.048 210 V CB -0.758 31.018 31.823 -0.078 0.000 0.666 210 V HN 0.582 nan 8.190 nan 0.000 0.456 211 L N -0.511 120.730 121.223 0.029 0.000 2.072 211 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 211 L C 2.373 179.380 176.870 0.228 0.000 1.079 211 L CA 1.354 56.216 54.840 0.037 0.000 0.752 211 L CB -0.680 41.191 42.059 -0.314 0.000 0.906 211 L HN 0.295 nan 8.230 nan 0.000 0.436 212 D N -0.131 120.457 120.400 0.313 0.000 2.097 212 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 212 D C 2.355 178.796 176.300 0.235 0.000 0.989 212 D CA 1.192 55.409 54.000 0.361 0.000 0.827 212 D CB -0.240 40.848 40.800 0.479 0.000 0.966 212 D HN 0.054 nan 8.370 nan 0.000 0.456 213 V N 0.843 120.851 119.914 0.157 0.000 2.295 213 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 213 V C 2.535 178.719 176.094 0.150 0.000 1.049 213 V CA 1.697 64.063 62.300 0.110 0.000 1.024 213 V CB -0.545 31.307 31.823 0.047 0.000 0.648 213 V HN 0.129 nan 8.190 nan 0.000 0.447 214 S N 0.131 115.921 115.700 0.149 0.000 2.368 214 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 214 S C 2.093 176.833 174.600 0.234 0.000 1.030 214 S CA 1.414 59.713 58.200 0.166 0.000 0.999 214 S CB -0.413 62.867 63.200 0.133 0.000 0.844 214 S HN 0.657 nan 8.310 nan 0.000 0.459 215 A N 0.652 123.624 122.820 0.252 0.000 2.119 215 A HA 0.064 4.384 4.320 -0.001 0.000 0.216 215 A C 1.940 179.664 177.584 0.232 0.000 1.152 215 A CA 0.925 53.132 52.037 0.283 0.000 0.708 215 A CB -0.041 19.125 19.000 0.277 0.000 0.805 215 A HN 0.413 nan 8.150 nan 0.000 0.460 216 K N -1.413 119.132 120.400 0.243 0.000 2.309 216 K HA 0.171 4.490 4.320 -0.001 0.000 0.210 216 K C 1.653 178.486 176.600 0.389 0.000 1.114 216 K CA 0.837 57.278 56.287 0.256 0.000 0.912 216 K CB 0.055 32.689 32.500 0.224 0.000 1.198 216 K HN 0.154 nan 8.250 nan 0.000 0.471 217 V N 1.125 121.239 119.914 0.333 0.000 2.488 217 V HA -0.067 4.052 4.120 -0.001 0.000 0.246 217 V C 2.235 178.564 176.094 0.392 0.000 1.046 217 V CA 2.074 64.601 62.300 0.379 0.000 1.053 217 V CB -0.619 31.300 31.823 0.161 0.000 0.679 217 V HN 0.494 nan 8.190 nan 0.000 0.458 218 G N -0.306 108.669 108.800 0.292 0.000 2.433 218 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.216 218 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.216 218 G C 1.571 176.634 174.900 0.271 0.000 1.186 218 G CA 1.093 46.337 45.100 0.241 0.000 0.779 218 G HN 0.447 nan 8.290 nan 0.000 0.543 219 F N 2.452 122.491 119.950 0.149 0.000 2.095 219 F HA -0.026 4.501 4.527 -0.001 0.000 0.298 219 F C 2.588 178.422 175.800 0.057 0.000 1.104 219 F CA 1.867 59.930 58.000 0.105 0.000 1.232 219 F CB -0.526 38.555 39.000 0.135 0.000 0.987 219 F HN 0.120 nan 8.300 nan 0.000 0.475 220 G N 0.636 109.688 108.800 0.420 0.000 2.418 220 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 220 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 220 G C 1.798 176.596 174.900 -0.170 0.000 1.158 220 G CA 1.050 46.159 45.100 0.014 0.000 0.771 220 G HN 0.439 nan 8.290 nan 0.000 0.545 221 L N 0.111 121.468 121.223 0.224 0.000 2.012 221 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 221 L C 2.898 179.791 176.870 0.037 0.000 1.073 221 L CA 0.921 55.904 54.840 0.238 0.000 0.748 221 L CB -0.407 41.834 42.059 0.304 0.000 0.891 221 L HN 0.221 nan 8.230 nan 0.000 0.431 222 I N -0.569 119.984 120.570 -0.028 0.000 2.179 222 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 222 I C 2.507 178.497 176.117 -0.212 0.000 1.088 222 I CA 1.161 62.394 61.300 -0.113 0.000 1.357 222 I CB -0.256 37.651 38.000 -0.155 0.000 1.051 222 I HN 0.234 nan 8.210 nan 0.000 0.409 223 L N 0.807 121.828 121.223 -0.336 0.000 2.056 223 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 223 L C 2.162 178.793 176.870 -0.399 0.000 1.078 223 L CA 1.811 56.404 54.840 -0.412 0.000 0.749 223 L CB -0.397 41.361 42.059 -0.502 0.000 0.901 223 L HN 0.126 nan 8.230 nan 0.000 0.433 224 L N -0.173 120.798 121.223 -0.419 0.000 2.395 224 L HA -0.031 4.308 4.340 -0.001 0.000 0.218 224 L C 2.366 179.115 176.870 -0.203 0.000 1.130 224 L CA 0.850 55.382 54.840 -0.512 0.000 0.826 224 L CB -0.495 41.127 42.059 -0.727 0.000 0.941 224 L HN 0.406 nan 8.230 nan 0.000 0.451 225 R N -0.044 120.402 120.500 -0.089 0.000 2.317 225 R HA 0.104 4.443 4.340 -0.001 0.000 0.208 225 R C 0.812 177.123 176.300 0.019 0.000 0.914 225 R CA 0.096 56.212 56.100 0.027 0.000 1.060 225 R CB -0.068 30.271 30.300 0.064 0.000 1.015 225 R HN 0.228 nan 8.270 nan 0.000 0.498 226 S N 0.964 116.639 115.700 -0.042 0.000 2.646 226 S HA 0.253 4.722 4.470 -0.001 0.000 0.276 226 S C 0.800 175.450 174.600 0.083 0.000 1.222 226 S CA -1.095 57.091 58.200 -0.024 0.000 1.014 226 S CB 1.559 64.696 63.200 -0.105 0.000 0.991 226 S HN 0.431 nan 8.310 nan 0.000 0.533 227 R N 0.599 121.160 120.500 0.102 0.000 2.317 227 R HA 0.273 4.612 4.340 -0.001 0.000 0.208 227 R C 1.364 177.817 176.300 0.255 0.000 0.914 227 R CA 0.598 56.840 56.100 0.236 0.000 1.060 227 R CB -0.932 29.361 30.300 -0.012 0.000 1.015 227 R HN 0.680 nan 8.270 nan 0.000 0.498 228 A N 2.346 125.201 122.820 0.058 0.000 2.168 228 A HA 0.013 4.332 4.320 -0.001 0.000 0.215 228 A C 2.101 179.620 177.584 -0.108 0.000 1.152 228 A CA 0.548 52.570 52.037 -0.025 0.000 0.716 228 A CB -0.460 18.478 19.000 -0.104 0.000 0.794 228 A HN 0.512 nan 8.150 nan 0.000 0.465 229 I N -4.777 115.673 120.570 -0.200 0.000 3.291 229 I HA 0.192 4.361 4.170 -0.001 0.000 0.279 229 I C -0.143 175.894 176.117 -0.134 0.000 1.294 229 I CA -0.189 60.852 61.300 -0.431 0.000 1.428 229 I CB -0.268 37.361 38.000 -0.617 0.000 1.070 229 I HN 0.028 nan 8.210 nan 0.000 0.478 230 F N 2.765 122.732 119.950 0.029 0.000 2.399 230 F HA 0.574 5.101 4.527 -0.000 0.000 0.342 230 F C 1.617 177.464 175.800 0.078 0.000 1.106 230 F CA -0.228 57.815 58.000 0.072 0.000 1.196 230 F CB 0.527 39.550 39.000 0.038 0.000 1.163 230 F HN -0.052 nan 8.300 nan 0.000 0.547 231 G N 0.000 108.932 108.800 0.219 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.186 45.100 0.144 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925