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 2uxr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIQXKTPLV ELDGDEMTRV LWPLIKDKLL LPFIDLQTEY YDLGIEERDR DATA SEQUENCE TNDQITIDAA EAIKKYGVGV KNATITPNQD RVEEYGLKEQ WKSPNATVRA DATA SEQUENCE MLDGTVFRKP IMVKNIKPSV RSWQKPIVVG RHAYGDFYKN AEIFAEAGGK DATA SEQUENCE LEIVVTDKNG KETRQTIMEV DEPAIVQGIH NTVASIGHFA RACFEYSLDQ DATA SEQUENCE KIDCWFATKD TISKQYDQRF KIIFEEIFAQ EYKEKFAAAG IEYFYTLIDD DATA SEQUENCE VVARMMKTEG GMLWACKNYD GDVMSDMVAS AFGSLAMMSS VLVSPYGYFE DATA SEQUENCE YEAAHGTVQR HYYQHLKGER TSTNPVALIY AWTGALRKRG ELDGTPDLCA DATA SEQUENCE FCDSLEAITI ECIESGYMTG DLARICEPAA IKVLDSIEFI DELGKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 K N 1.272 121.610 120.400 -0.103 0.000 2.559 2 K HA 0.310 4.631 4.320 0.001 0.000 0.279 2 K C -0.676 175.869 176.600 -0.091 0.000 0.967 2 K CA 0.343 56.564 56.287 -0.110 0.000 1.000 2 K CB -0.154 32.277 32.500 -0.115 0.000 0.890 2 K HN 0.435 nan 8.250 nan 0.000 0.501 3 I N 2.009 122.511 120.570 -0.112 0.000 2.612 3 I HA 0.093 4.264 4.170 0.001 0.000 0.295 3 I C 0.381 176.448 176.117 -0.084 0.000 1.011 3 I CA -0.640 60.598 61.300 -0.103 0.000 1.326 3 I CB 0.898 38.810 38.000 -0.145 0.000 1.427 3 I HN 0.473 nan 8.210 nan 0.000 0.537 7 T N 2.472 117.045 114.554 0.031 0.000 2.829 7 T HA 0.511 4.861 4.350 0.001 0.000 0.282 7 T C -2.909 171.763 174.700 -0.048 0.000 0.990 7 T CA -1.975 60.142 62.100 0.029 0.000 1.028 7 T CB 1.457 70.388 68.868 0.105 0.000 0.951 7 T HN -0.145 nan 8.240 nan 0.000 0.460 8 P HA 0.248 nan 4.420 nan 0.000 0.276 8 P C -0.136 177.042 177.300 -0.203 0.000 1.264 8 P CA -0.738 62.213 63.100 -0.249 0.000 0.769 8 P CB 0.232 31.668 31.700 -0.439 0.000 0.840 9 L N 5.210 126.417 121.223 -0.026 0.000 2.499 9 L HA 0.083 4.424 4.340 0.001 0.000 0.273 9 L C -0.167 176.728 176.870 0.043 0.000 1.195 9 L CA 0.177 55.042 54.840 0.042 0.000 0.882 9 L CB 0.447 42.560 42.059 0.089 0.000 1.133 9 L HN 0.070 nan 8.230 nan 0.000 0.483 10 V N 5.249 125.210 119.914 0.080 0.000 2.732 10 V HA 0.272 4.392 4.120 0.001 0.000 0.297 10 V C 0.064 176.230 176.094 0.120 0.000 1.060 10 V CA -0.321 62.061 62.300 0.136 0.000 1.038 10 V CB 1.457 33.405 31.823 0.208 0.000 1.003 10 V HN 0.907 nan 8.190 nan 0.000 0.481 11 E N 3.968 124.268 120.200 0.167 0.000 2.241 11 E HA 0.575 4.926 4.350 0.001 0.000 0.263 11 E C -1.951 174.625 176.600 -0.041 0.000 0.882 11 E CA -0.665 55.796 56.400 0.101 0.000 0.769 11 E CB 1.541 31.406 29.700 0.275 0.000 1.185 11 E HN 0.470 nan 8.360 nan 0.000 0.415 12 L N 3.267 124.374 121.223 -0.193 0.000 2.342 12 L HA 0.556 4.896 4.340 0.001 0.000 0.271 12 L C -0.463 176.068 176.870 -0.565 0.000 1.008 12 L CA -0.585 54.071 54.840 -0.308 0.000 0.818 12 L CB 1.951 43.884 42.059 -0.209 0.000 1.296 12 L HN 0.567 nan 8.230 nan 0.000 0.427 13 D N -0.375 119.689 120.400 -0.559 0.000 2.527 13 D HA 0.672 5.312 4.640 0.001 0.000 0.233 13 D C 0.007 176.055 176.300 -0.419 0.000 1.063 13 D CA -0.278 53.340 54.000 -0.638 0.000 0.880 13 D CB 2.032 42.537 40.800 -0.492 0.000 1.457 13 D HN 0.602 nan 8.370 nan 0.000 0.475 14 G N 0.762 109.324 108.800 -0.397 0.000 2.531 14 G HA2 0.432 4.393 3.960 0.001 0.000 0.253 14 G HA3 0.432 4.393 3.960 0.001 0.000 0.253 14 G C -0.603 174.202 174.900 -0.158 0.000 1.439 14 G CA -0.172 44.785 45.100 -0.238 0.000 1.056 14 G HN 0.555 nan 8.290 nan 0.000 0.555 15 D N -1.907 118.413 120.400 -0.132 0.000 2.758 15 D HA 0.415 5.056 4.640 0.001 0.000 0.262 15 D C 0.526 176.707 176.300 -0.197 0.000 1.113 15 D CA -0.492 53.420 54.000 -0.146 0.000 1.114 15 D CB 0.979 41.684 40.800 -0.158 0.000 1.363 15 D HN 0.549 nan 8.370 nan 0.000 0.617 16 E N -0.547 119.414 120.200 -0.398 0.000 3.663 16 E HA -0.329 4.021 4.350 0.001 0.000 0.395 16 E C 1.234 177.601 176.600 -0.387 0.000 1.614 16 E CA 1.173 57.055 56.400 -0.863 0.000 1.871 16 E CB -0.467 28.832 29.700 -0.667 0.000 1.668 16 E HN 0.359 nan 8.360 nan 0.000 0.410 17 M N 0.525 120.053 119.600 -0.120 0.000 2.296 17 M HA -0.099 4.381 4.480 0.001 0.000 0.265 17 M C 2.360 178.710 176.300 0.084 0.000 1.064 17 M CA 2.229 57.583 55.300 0.091 0.000 1.109 17 M CB -1.190 31.494 32.600 0.139 0.000 1.396 17 M HN 0.621 nan 8.290 nan 0.000 0.430 18 T N -2.436 112.170 114.554 0.087 0.000 2.942 18 T HA -0.064 4.287 4.350 0.001 0.000 0.265 18 T C 1.930 176.789 174.700 0.265 0.000 1.062 18 T CA 0.593 62.809 62.100 0.194 0.000 1.139 18 T CB -0.269 68.722 68.868 0.205 0.000 0.883 18 T HN 0.346 nan 8.240 nan 0.000 0.468 19 R N 1.264 121.837 120.500 0.122 0.000 2.097 19 R HA -0.107 4.233 4.340 0.001 0.000 0.236 19 R C 2.220 178.646 176.300 0.211 0.000 1.135 19 R CA 1.887 58.061 56.100 0.122 0.000 0.934 19 R CB -0.969 29.352 30.300 0.035 0.000 0.846 19 R HN 0.333 nan 8.270 nan 0.000 0.431 20 V N 1.179 121.182 119.914 0.149 0.000 2.736 20 V HA -0.239 3.882 4.120 0.001 0.000 0.262 20 V C 1.980 178.156 176.094 0.138 0.000 1.114 20 V CA 1.585 63.953 62.300 0.114 0.000 1.133 20 V CB -0.401 31.409 31.823 -0.021 0.000 0.703 20 V HN 0.382 nan 8.190 nan 0.000 0.495 21 L N -2.978 118.368 121.223 0.206 0.000 2.858 21 L HA 0.207 4.548 4.340 0.001 0.000 0.251 21 L C 1.668 178.674 176.870 0.226 0.000 1.149 21 L CA -0.129 54.825 54.840 0.189 0.000 0.955 21 L CB 0.285 42.437 42.059 0.155 0.000 1.289 21 L HN 0.309 nan 8.230 nan 0.000 0.542 22 W N 1.537 122.914 121.300 0.129 0.000 2.408 22 W HA -0.030 4.630 4.660 0.001 0.000 0.311 22 W C -0.401 176.187 176.519 0.116 0.000 1.190 22 W CA 1.419 58.867 57.345 0.171 0.000 1.321 22 W CB -1.440 28.152 29.460 0.220 0.000 1.143 22 W HN 0.036 nan 8.180 nan 0.000 0.501 23 P HA -0.230 nan 4.420 nan 0.000 0.215 23 P C 1.628 178.960 177.300 0.053 0.000 1.163 23 P CA 1.857 65.046 63.100 0.148 0.000 0.894 23 P CB -0.357 31.424 31.700 0.134 0.000 0.791 24 L N -1.257 120.001 121.223 0.058 0.000 2.079 24 L HA -0.170 4.171 4.340 0.001 0.000 0.210 24 L C 2.772 179.619 176.870 -0.039 0.000 1.081 24 L CA 1.539 56.393 54.840 0.024 0.000 0.752 24 L CB -0.921 41.171 42.059 0.055 0.000 0.896 24 L HN -0.130 nan 8.230 nan 0.000 0.433 25 I N -1.048 119.463 120.570 -0.099 0.000 2.353 25 I HA -0.245 3.925 4.170 0.001 0.000 0.248 25 I C 2.437 178.351 176.117 -0.338 0.000 1.119 25 I CA 1.134 62.300 61.300 -0.224 0.000 1.417 25 I CB -0.237 37.570 38.000 -0.322 0.000 1.078 25 I HN 0.188 nan 8.210 nan 0.000 0.421 26 K N 0.733 120.941 120.400 -0.320 0.000 1.973 26 K HA -0.162 4.158 4.320 0.001 0.000 0.210 26 K C 1.805 178.294 176.600 -0.186 0.000 1.045 26 K CA 1.704 57.788 56.287 -0.339 0.000 0.937 26 K CB -0.282 32.116 32.500 -0.171 0.000 0.721 26 K HN 0.168 nan 8.250 nan 0.000 0.438 27 D N 0.932 121.278 120.400 -0.091 0.000 2.106 27 D HA -0.177 4.463 4.640 0.001 0.000 0.191 27 D C 1.797 178.086 176.300 -0.019 0.000 0.997 27 D CA 1.624 55.599 54.000 -0.042 0.000 0.834 27 D CB -0.078 40.715 40.800 -0.012 0.000 0.956 27 D HN 0.219 nan 8.370 nan 0.000 0.448 28 K N -0.425 119.963 120.400 -0.020 0.000 2.211 28 K HA 0.158 4.479 4.320 0.001 0.000 0.201 28 K C 2.118 178.738 176.600 0.033 0.000 1.052 28 K CA 0.312 56.610 56.287 0.018 0.000 0.973 28 K CB 0.440 32.944 32.500 0.005 0.000 0.766 28 K HN 0.110 nan 8.250 nan 0.000 0.466 29 L N -0.101 121.090 121.223 -0.053 0.000 2.575 29 L HA 0.118 4.459 4.340 0.001 0.000 0.228 29 L C 1.298 178.123 176.870 -0.075 0.000 1.075 29 L CA 0.346 55.125 54.840 -0.100 0.000 0.867 29 L CB 0.323 42.293 42.059 -0.148 0.000 1.097 29 L HN 0.077 nan 8.230 nan 0.000 0.485 30 L N -2.020 119.144 121.223 -0.098 0.000 2.694 30 L HA 0.120 4.461 4.340 0.001 0.000 0.228 30 L C 1.966 178.808 176.870 -0.047 0.000 1.048 30 L CA 0.228 55.002 54.840 -0.110 0.000 0.887 30 L CB -0.187 41.684 42.059 -0.314 0.000 1.265 30 L HN -0.037 nan 8.230 nan 0.000 0.492 31 L N 0.792 121.981 121.223 -0.057 0.000 2.046 31 L HA -0.097 4.244 4.340 0.001 0.000 0.208 31 L C -0.428 176.428 176.870 -0.022 0.000 1.077 31 L CA 1.421 56.232 54.840 -0.049 0.000 0.747 31 L CB -1.297 40.724 42.059 -0.064 0.000 0.896 31 L HN 0.250 nan 8.230 nan 0.000 0.432 32 P HA -0.085 nan 4.420 nan 0.000 0.234 32 P C 0.497 177.538 177.300 -0.431 0.000 1.167 32 P CA 1.227 64.219 63.100 -0.180 0.000 0.763 32 P CB 0.058 31.638 31.700 -0.200 0.000 0.835 33 F N -1.686 118.171 119.950 -0.155 0.000 2.856 33 F HA 0.357 4.885 4.527 0.001 0.000 0.338 33 F C 0.767 176.381 175.800 -0.311 0.000 1.100 33 F CA -0.273 57.593 58.000 -0.223 0.000 1.150 33 F CB 0.541 39.387 39.000 -0.257 0.000 1.101 33 F HN -0.272 nan 8.300 nan 0.000 0.548 34 I N -0.967 119.543 120.570 -0.100 0.000 2.841 34 I HA 0.248 4.419 4.170 0.001 0.000 0.298 34 I C -1.259 174.800 176.117 -0.095 0.000 1.304 34 I CA -1.079 60.136 61.300 -0.141 0.000 1.019 34 I CB 1.962 39.839 38.000 -0.204 0.000 1.282 34 I HN -0.338 nan 8.210 nan 0.000 0.432 35 D N 4.415 124.767 120.400 -0.079 0.000 2.367 35 D HA 0.233 4.874 4.640 0.001 0.000 0.255 35 D C -0.375 175.904 176.300 -0.035 0.000 1.300 35 D CA 0.149 54.117 54.000 -0.053 0.000 0.959 35 D CB 0.579 41.353 40.800 -0.043 0.000 1.064 35 D HN 0.213 nan 8.370 nan 0.000 0.509 36 L N 3.168 124.372 121.223 -0.031 0.000 2.356 36 L HA 0.106 4.447 4.340 0.001 0.000 0.282 36 L C 0.183 177.070 176.870 0.027 0.000 1.132 36 L CA -0.071 54.768 54.840 -0.002 0.000 0.923 36 L CB 0.151 42.195 42.059 -0.025 0.000 1.278 36 L HN 0.164 nan 8.230 nan 0.000 0.436 37 Q N 2.940 122.760 119.800 0.034 0.000 2.337 37 Q HA 0.329 4.669 4.340 0.001 0.000 0.255 37 Q C -0.530 175.501 176.000 0.050 0.000 0.997 37 Q CA -0.043 55.773 55.803 0.021 0.000 0.925 37 Q CB 0.981 29.712 28.738 -0.012 0.000 1.212 37 Q HN 0.467 nan 8.270 nan 0.000 0.436 38 T N 2.563 117.152 114.554 0.059 0.000 2.881 38 T HA 0.203 4.554 4.350 0.001 0.000 0.290 38 T C -0.824 173.903 174.700 0.044 0.000 1.000 38 T CA -0.689 61.480 62.100 0.116 0.000 0.978 38 T CB 1.238 70.257 68.868 0.251 0.000 0.997 38 T HN 0.334 nan 8.240 nan 0.000 0.443 39 E N 2.812 123.024 120.200 0.020 0.000 2.014 39 E HA 0.145 4.496 4.350 0.001 0.000 0.275 39 E C -1.172 175.366 176.600 -0.104 0.000 0.997 39 E CA -0.314 56.063 56.400 -0.038 0.000 0.804 39 E CB 0.889 30.614 29.700 0.041 0.000 1.090 39 E HN 0.587 nan 8.360 nan 0.000 0.401 40 Y N 3.371 123.473 120.300 -0.330 0.000 2.365 40 Y HA 0.153 4.703 4.550 0.001 0.000 0.340 40 Y C -1.130 174.454 175.900 -0.527 0.000 1.016 40 Y CA -0.398 57.544 58.100 -0.263 0.000 1.196 40 Y CB 0.427 38.817 38.460 -0.118 0.000 1.167 40 Y HN 0.302 nan 8.280 nan 0.000 0.509 41 Y N 4.392 124.364 120.300 -0.546 0.000 2.363 41 Y HA 0.185 4.735 4.550 0.001 0.000 0.325 41 Y C -0.449 175.047 175.900 -0.674 0.000 0.984 41 Y CA -1.450 56.384 58.100 -0.444 0.000 1.248 41 Y CB 0.972 39.283 38.460 -0.249 0.000 1.116 41 Y HN 0.565 nan 8.280 nan 0.000 0.470 42 D N 4.108 124.231 120.400 -0.462 0.000 2.398 42 D HA 0.106 4.746 4.640 0.001 0.000 0.250 42 D C 0.290 176.479 176.300 -0.185 0.000 1.287 42 D CA 0.396 54.207 54.000 -0.315 0.000 0.992 42 D CB 0.484 41.269 40.800 -0.025 0.000 1.071 42 D HN 0.587 nan 8.370 nan 0.000 0.514 43 L N 3.042 124.131 121.223 -0.224 0.000 2.777 43 L HA 0.243 4.584 4.340 0.001 0.000 0.244 43 L C 1.324 178.098 176.870 -0.160 0.000 1.235 43 L CA -0.460 54.271 54.840 -0.181 0.000 1.062 43 L CB -0.640 41.303 42.059 -0.194 0.000 1.340 43 L HN 0.353 nan 8.230 nan 0.000 0.439 44 G N -0.222 108.499 108.800 -0.132 0.000 2.527 44 G HA2 0.161 4.122 3.960 0.001 0.000 0.248 44 G HA3 0.161 4.122 3.960 0.001 0.000 0.248 44 G C 0.866 175.696 174.900 -0.116 0.000 1.231 44 G CA -0.484 44.550 45.100 -0.110 0.000 0.838 44 G HN 0.145 nan 8.290 nan 0.000 0.570 45 I N 0.574 121.046 120.570 -0.163 0.000 2.264 45 I HA -0.152 4.019 4.170 0.001 0.000 0.248 45 I C 2.462 178.522 176.117 -0.095 0.000 1.111 45 I CA 1.735 62.920 61.300 -0.191 0.000 1.382 45 I CB -0.060 37.671 38.000 -0.448 0.000 1.060 45 I HN 0.727 nan 8.210 nan 0.000 0.418 46 E N -0.087 120.081 120.200 -0.055 0.000 2.072 46 E HA -0.275 4.076 4.350 0.001 0.000 0.191 46 E C 2.075 178.698 176.600 0.039 0.000 0.985 46 E CA 1.469 57.901 56.400 0.053 0.000 0.801 46 E CB -0.209 29.558 29.700 0.111 0.000 0.750 46 E HN 0.612 nan 8.360 nan 0.000 0.452 47 E N 1.117 121.317 120.200 -0.000 0.000 2.031 47 E HA -0.190 4.161 4.350 0.001 0.000 0.193 47 E C 1.983 178.537 176.600 -0.076 0.000 0.994 47 E CA 1.222 57.609 56.400 -0.021 0.000 0.800 47 E CB 0.093 29.777 29.700 -0.026 0.000 0.752 47 E HN 0.096 nan 8.360 nan 0.000 0.447 48 R N 0.205 120.622 120.500 -0.139 0.000 2.105 48 R HA -0.151 4.189 4.340 0.001 0.000 0.239 48 R C 2.007 178.090 176.300 -0.361 0.000 1.135 48 R CA 1.569 57.488 56.100 -0.303 0.000 0.967 48 R CB -0.432 29.644 30.300 -0.373 0.000 0.861 48 R HN 0.281 nan 8.270 nan 0.000 0.442 49 D N 0.114 120.494 120.400 -0.034 0.000 2.310 49 D HA -0.073 4.568 4.640 0.001 0.000 0.212 49 D C 1.912 178.316 176.300 0.172 0.000 0.965 49 D CA 0.738 54.930 54.000 0.320 0.000 0.879 49 D CB 0.260 41.314 40.800 0.424 0.000 0.921 49 D HN 0.097 nan 8.370 nan 0.000 0.510 50 R N -0.933 119.597 120.500 0.051 0.000 2.052 50 R HA -0.007 4.334 4.340 0.001 0.000 0.224 50 R C 1.987 178.284 176.300 -0.005 0.000 1.149 50 R CA 1.539 57.664 56.100 0.040 0.000 0.962 50 R CB -0.283 30.035 30.300 0.030 0.000 0.856 50 R HN 0.234 nan 8.270 nan 0.000 0.433 51 T N -0.826 113.685 114.554 -0.072 0.000 3.215 51 T HA 0.029 4.380 4.350 0.001 0.000 0.254 51 T C 0.330 174.921 174.700 -0.182 0.000 1.149 51 T CA 0.083 62.122 62.100 -0.101 0.000 1.042 51 T CB -0.325 68.481 68.868 -0.103 0.000 0.966 51 T HN 0.266 nan 8.240 nan 0.000 0.534 52 N N 1.718 120.271 118.700 -0.245 0.000 2.714 52 N HA -0.231 4.510 4.740 0.001 0.000 0.250 52 N C 0.088 175.120 175.510 -0.797 0.000 1.117 52 N CA 1.207 53.985 53.050 -0.454 0.000 0.719 52 N CB -1.212 37.206 38.487 -0.116 0.000 1.081 52 N HN 0.656 nan 8.380 nan 0.000 0.557 53 D N -1.466 118.459 120.400 -0.790 0.000 2.876 53 D HA -0.184 4.457 4.640 0.001 0.000 0.196 53 D C 1.143 177.231 176.300 -0.353 0.000 1.014 53 D CA 1.685 55.289 54.000 -0.659 0.000 1.012 53 D CB -0.953 39.378 40.800 -0.782 0.000 1.080 53 D HN 0.515 nan 8.370 nan 0.000 0.438 54 Q N 0.499 120.139 119.800 -0.268 0.000 2.135 54 Q HA -0.060 4.281 4.340 0.001 0.000 0.204 54 Q C 2.180 178.094 176.000 -0.144 0.000 0.981 54 Q CA 1.925 57.628 55.803 -0.166 0.000 0.856 54 Q CB -0.487 28.183 28.738 -0.113 0.000 0.902 54 Q HN 0.633 nan 8.270 nan 0.000 0.425 55 I N -0.155 120.330 120.570 -0.142 0.000 2.315 55 I HA -0.277 3.894 4.170 0.001 0.000 0.251 55 I C 1.589 177.611 176.117 -0.159 0.000 1.125 55 I CA 1.835 63.080 61.300 -0.091 0.000 1.392 55 I CB -0.474 37.489 38.000 -0.062 0.000 1.065 55 I HN 0.226 nan 8.210 nan 0.000 0.424 56 T N 0.795 115.232 114.554 -0.195 0.000 2.770 56 T HA -0.067 4.283 4.350 0.001 0.000 0.263 56 T C 1.912 176.483 174.700 -0.215 0.000 1.039 56 T CA 2.027 64.003 62.100 -0.207 0.000 1.142 56 T CB -0.349 68.405 68.868 -0.190 0.000 0.868 56 T HN 0.331 nan 8.240 nan 0.000 0.435 57 I N 1.659 122.119 120.570 -0.183 0.000 2.113 57 I HA -0.185 3.986 4.170 0.001 0.000 0.238 57 I C 2.427 178.425 176.117 -0.198 0.000 1.070 57 I CA 1.256 62.459 61.300 -0.162 0.000 1.332 57 I CB -0.581 37.347 38.000 -0.120 0.000 1.044 57 I HN 0.093 nan 8.210 nan 0.000 0.402 58 D N 1.389 121.678 120.400 -0.185 0.000 2.192 58 D HA -0.287 4.354 4.640 0.001 0.000 0.189 58 D C 2.236 178.258 176.300 -0.463 0.000 1.007 58 D CA 2.102 55.985 54.000 -0.196 0.000 0.859 58 D CB -0.431 40.334 40.800 -0.058 0.000 0.936 58 D HN 0.432 nan 8.370 nan 0.000 0.447 59 A N 0.827 123.225 122.820 -0.704 0.000 1.908 59 A HA -0.100 4.221 4.320 0.001 0.000 0.218 59 A C 2.305 179.530 177.584 -0.598 0.000 1.181 59 A CA 2.730 54.095 52.037 -1.120 0.000 0.627 59 A CB -0.678 17.887 19.000 -0.725 0.000 0.818 59 A HN 0.293 nan 8.150 nan 0.000 0.445 60 A N -0.901 121.702 122.820 -0.361 0.000 2.016 60 A HA -0.007 4.313 4.320 0.001 0.000 0.217 60 A C 1.889 179.337 177.584 -0.227 0.000 1.162 60 A CA 1.227 53.120 52.037 -0.240 0.000 0.662 60 A CB -0.266 18.630 19.000 -0.174 0.000 0.812 60 A HN 0.469 nan 8.150 nan 0.000 0.450 61 E N 0.340 120.404 120.200 -0.227 0.000 2.072 61 E HA -0.136 4.215 4.350 0.001 0.000 0.191 61 E C 2.347 178.837 176.600 -0.184 0.000 0.985 61 E CA 1.160 57.444 56.400 -0.193 0.000 0.801 61 E CB -0.625 28.986 29.700 -0.149 0.000 0.750 61 E HN 0.554 nan 8.360 nan 0.000 0.452 62 A N 1.364 124.086 122.820 -0.163 0.000 1.948 62 A HA -0.210 4.111 4.320 0.001 0.000 0.220 62 A C 2.313 179.929 177.584 0.052 0.000 1.177 62 A CA 1.486 53.528 52.037 0.008 0.000 0.636 62 A CB -0.739 18.349 19.000 0.147 0.000 0.815 62 A HN 0.188 nan 8.150 nan 0.000 0.449 63 I N -0.845 119.690 120.570 -0.057 0.000 2.286 63 I HA -0.226 3.945 4.170 0.001 0.000 0.245 63 I C 2.465 178.454 176.117 -0.213 0.000 1.104 63 I CA 1.361 62.634 61.300 -0.044 0.000 1.397 63 I CB -0.255 37.709 38.000 -0.060 0.000 1.072 63 I HN 0.239 nan 8.210 nan 0.000 0.417 64 K N 0.944 121.094 120.400 -0.417 0.000 2.020 64 K HA -0.286 4.035 4.320 0.001 0.000 0.212 64 K C 2.202 178.597 176.600 -0.341 0.000 1.050 64 K CA 1.803 57.679 56.287 -0.685 0.000 0.929 64 K CB -0.249 31.944 32.500 -0.511 0.000 0.714 64 K HN 0.235 nan 8.250 nan 0.000 0.443 65 K N 0.112 120.365 120.400 -0.245 0.000 1.991 65 K HA -0.198 4.123 4.320 0.001 0.000 0.212 65 K C 2.034 178.483 176.600 -0.250 0.000 1.049 65 K CA 1.769 57.888 56.287 -0.281 0.000 0.932 65 K CB -0.136 32.107 32.500 -0.428 0.000 0.717 65 K HN 0.101 nan 8.250 nan 0.000 0.441 66 Y N -1.479 118.834 120.300 0.021 0.000 2.301 66 Y HA 0.152 4.703 4.550 0.001 0.000 0.295 66 Y C 1.963 177.927 175.900 0.107 0.000 1.119 66 Y CA 1.037 59.177 58.100 0.067 0.000 1.162 66 Y CB 0.571 39.078 38.460 0.079 0.000 1.046 66 Y HN 0.491 nan 8.280 nan 0.000 0.538 67 G N -1.232 107.729 108.800 0.268 0.000 2.617 67 G HA2 -0.160 3.800 3.960 0.001 0.000 0.197 67 G HA3 -0.160 3.800 3.960 0.001 0.000 0.197 67 G C -0.551 174.568 174.900 0.366 0.000 1.017 67 G CA -0.084 45.207 45.100 0.317 0.000 0.713 67 G HN 0.064 nan 8.290 nan 0.000 0.481 68 V N 1.152 121.246 119.914 0.301 0.000 2.668 68 V HA 0.784 4.905 4.120 0.001 0.000 0.304 68 V C 0.510 176.733 176.094 0.215 0.000 1.071 68 V CA -0.024 62.462 62.300 0.309 0.000 0.894 68 V CB 1.448 33.426 31.823 0.259 0.000 1.008 68 V HN 0.977 nan 8.190 nan 0.000 0.425 69 G N 1.838 110.764 108.800 0.210 0.000 2.537 69 G HA2 0.729 4.690 3.960 0.001 0.000 0.323 69 G HA3 0.729 4.690 3.960 0.001 0.000 0.323 69 G C -1.538 173.411 174.900 0.081 0.000 1.207 69 G CA -0.879 44.291 45.100 0.116 0.000 0.976 69 G HN 0.824 nan 8.290 nan 0.000 0.487 70 V N 0.133 120.040 119.914 -0.012 0.000 2.612 70 V HA 0.693 4.814 4.120 0.001 0.000 0.301 70 V C -0.997 175.087 176.094 -0.016 0.000 1.059 70 V CA -0.916 61.334 62.300 -0.083 0.000 0.886 70 V CB 1.619 33.157 31.823 -0.475 0.000 1.007 70 V HN 0.725 nan 8.190 nan 0.000 0.426 71 K N 4.848 125.263 120.400 0.025 0.000 2.345 71 K HA 0.509 4.830 4.320 0.001 0.000 0.255 71 K C -0.757 175.862 176.600 0.032 0.000 0.934 71 K CA -0.689 55.572 56.287 -0.042 0.000 0.801 71 K CB 1.633 34.094 32.500 -0.065 0.000 1.137 71 K HN 0.765 nan 8.250 nan 0.000 0.424 72 N N 1.481 120.073 118.700 -0.180 0.000 2.524 72 N HA 0.257 4.997 4.740 0.001 0.000 0.283 72 N C -1.033 174.414 175.510 -0.104 0.000 1.142 72 N CA -0.227 52.755 53.050 -0.114 0.000 0.984 72 N CB 1.394 39.476 38.487 -0.675 0.000 1.155 72 N HN 0.647 nan 8.380 nan 0.000 0.467 73 A N 1.787 124.587 122.820 -0.034 0.000 2.567 73 A HA 0.279 4.600 4.320 0.001 0.000 0.240 73 A C 0.413 177.948 177.584 -0.082 0.000 1.053 73 A CA 0.318 52.316 52.037 -0.065 0.000 0.755 73 A CB -0.726 18.246 19.000 -0.046 0.000 0.978 73 A HN 0.750 nan 8.150 nan 0.000 0.507 74 T N 0.225 114.728 114.554 -0.084 0.000 2.949 74 T HA 0.631 4.982 4.350 0.001 0.000 0.287 74 T C 0.076 174.734 174.700 -0.069 0.000 1.034 74 T CA -0.339 61.704 62.100 -0.096 0.000 1.018 74 T CB 1.070 69.874 68.868 -0.106 0.000 1.135 74 T HN 1.234 nan 8.240 nan 0.000 0.532 75 I N -0.818 119.703 120.570 -0.081 0.000 2.428 75 I HA 0.660 4.831 4.170 0.001 0.000 0.296 75 I C -0.531 175.562 176.117 -0.040 0.000 0.985 75 I CA -0.184 61.083 61.300 -0.056 0.000 1.260 75 I CB 1.596 39.555 38.000 -0.069 0.000 1.389 75 I HN 0.606 nan 8.210 nan 0.000 0.484 76 T N 6.921 121.469 114.554 -0.010 0.000 2.779 76 T HA 0.555 4.906 4.350 0.001 0.000 0.280 76 T C -2.561 172.147 174.700 0.014 0.000 0.987 76 T CA -0.980 61.125 62.100 0.008 0.000 0.966 76 T CB 1.270 70.145 68.868 0.011 0.000 0.933 76 T HN 0.530 nan 8.240 nan 0.000 0.442 77 P HA 0.364 nan 4.420 nan 0.000 0.292 77 P C -0.786 176.510 177.300 -0.007 0.000 1.287 77 P CA -0.782 62.324 63.100 0.011 0.000 0.800 77 P CB 0.615 32.316 31.700 0.002 0.000 0.945 78 N N 1.256 119.958 118.700 0.004 0.000 2.483 78 N HA 0.157 4.898 4.740 0.001 0.000 0.285 78 N C 0.913 176.414 175.510 -0.014 0.000 1.210 78 N CA -0.867 52.176 53.050 -0.011 0.000 0.931 78 N CB 0.355 38.841 38.487 -0.001 0.000 1.220 78 N HN 0.257 nan 8.380 nan 0.000 0.542 79 Q N -0.641 119.143 119.800 -0.027 0.000 2.242 79 Q HA -0.232 4.109 4.340 0.001 0.000 0.211 79 Q C 0.229 176.229 176.000 -0.001 0.000 0.992 79 Q CA 2.011 57.798 55.803 -0.026 0.000 0.889 79 Q CB -0.268 28.451 28.738 -0.031 0.000 0.913 79 Q HN 0.597 nan 8.270 nan 0.000 0.422 80 D N -0.151 120.258 120.400 0.015 0.000 2.149 80 D HA -0.127 4.514 4.640 0.001 0.000 0.198 80 D C 1.830 178.174 176.300 0.073 0.000 0.990 80 D CA 0.918 54.942 54.000 0.039 0.000 0.839 80 D CB -0.035 40.793 40.800 0.047 0.000 0.948 80 D HN 0.097 nan 8.370 nan 0.000 0.460 81 R N 0.174 120.727 120.500 0.087 0.000 2.193 81 R HA 0.042 4.383 4.340 0.001 0.000 0.213 81 R C 2.150 178.547 176.300 0.162 0.000 1.055 81 R CA 0.183 56.380 56.100 0.162 0.000 0.995 81 R CB -0.456 29.916 30.300 0.121 0.000 0.893 81 R HN 0.191 nan 8.270 nan 0.000 0.459 82 V N 0.905 120.858 119.914 0.064 0.000 2.535 82 V HA -0.129 3.992 4.120 0.001 0.000 0.246 82 V C 1.889 178.006 176.094 0.039 0.000 1.045 82 V CA 1.370 63.686 62.300 0.028 0.000 1.058 82 V CB -0.269 31.523 31.823 -0.052 0.000 0.689 82 V HN 0.287 nan 8.190 nan 0.000 0.461 83 E N 0.064 120.283 120.200 0.032 0.000 2.077 83 E HA -0.223 4.128 4.350 0.001 0.000 0.193 83 E C 2.176 178.793 176.600 0.029 0.000 0.989 83 E CA 1.310 57.723 56.400 0.021 0.000 0.800 83 E CB -0.048 29.659 29.700 0.012 0.000 0.746 83 E HN 0.630 nan 8.360 nan 0.000 0.452 84 E N 0.115 120.349 120.200 0.056 0.000 1.999 84 E HA -0.119 4.232 4.350 0.001 0.000 0.194 84 E C 0.263 176.853 176.600 -0.018 0.000 0.995 84 E CA 0.847 57.257 56.400 0.016 0.000 0.825 84 E CB 0.026 29.767 29.700 0.068 0.000 0.777 84 E HN 0.094 nan 8.360 nan 0.000 0.459 85 Y N -0.424 119.905 120.300 0.049 0.000 2.240 85 Y HA 0.264 4.815 4.550 0.001 0.000 0.341 85 Y C 1.011 176.937 175.900 0.044 0.000 1.326 85 Y CA 0.238 58.374 58.100 0.059 0.000 1.569 85 Y CB 0.504 39.010 38.460 0.076 0.000 1.426 85 Y HN 0.067 nan 8.280 nan 0.000 0.587 86 G N 2.162 111.123 108.800 0.268 0.000 2.716 86 G HA2 0.400 4.361 3.960 0.001 0.000 0.296 86 G HA3 0.400 4.361 3.960 0.001 0.000 0.296 86 G C -0.947 174.056 174.900 0.171 0.000 0.811 86 G CA -0.249 44.953 45.100 0.171 0.000 1.758 86 G HN 0.319 nan 8.290 nan 0.000 0.512 87 L N 2.165 123.457 121.223 0.114 0.000 2.381 87 L HA 0.338 4.679 4.340 0.001 0.000 0.274 87 L C 0.921 177.758 176.870 -0.055 0.000 0.988 87 L CA -0.841 54.028 54.840 0.048 0.000 0.824 87 L CB 2.348 44.414 42.059 0.012 0.000 1.263 87 L HN 0.458 nan 8.230 nan 0.000 0.410 88 K N 1.222 121.568 120.400 -0.090 0.000 2.031 88 K HA 0.008 4.329 4.320 0.001 0.000 0.205 88 K C 0.326 176.686 176.600 -0.399 0.000 1.049 88 K CA 1.032 57.220 56.287 -0.164 0.000 0.939 88 K CB 0.412 32.897 32.500 -0.025 0.000 0.717 88 K HN 0.509 nan 8.250 nan 0.000 0.438 89 E N 0.369 120.058 120.200 -0.852 0.000 2.393 89 E HA 0.121 4.472 4.350 0.001 0.000 0.273 89 E C -1.379 174.700 176.600 -0.869 0.000 0.918 89 E CA -0.483 55.340 56.400 -0.961 0.000 0.773 89 E CB 1.826 30.656 29.700 -1.450 0.000 1.275 89 E HN -0.009 nan 8.360 nan 0.000 0.451 90 Q N 2.084 121.597 119.800 -0.479 0.000 2.431 90 Q HA 0.108 4.449 4.340 0.001 0.000 0.234 90 Q C -1.005 174.872 176.000 -0.204 0.000 1.203 90 Q CA 0.086 55.721 55.803 -0.281 0.000 0.902 90 Q CB 0.143 28.793 28.738 -0.146 0.000 1.455 90 Q HN 0.288 nan 8.270 nan 0.000 0.515 91 W N 2.303 123.579 121.300 -0.040 0.000 2.148 91 W HA 0.040 4.701 4.660 0.001 0.000 0.347 91 W C 0.701 177.187 176.519 -0.055 0.000 1.288 91 W CA -0.634 56.682 57.345 -0.047 0.000 1.252 91 W CB 0.503 29.930 29.460 -0.056 0.000 1.156 91 W HN 0.287 nan 8.180 nan 0.000 0.580 92 K N 1.341 121.893 120.400 0.253 0.000 2.258 92 K HA 0.108 4.429 4.320 0.001 0.000 0.264 92 K C 0.376 177.012 176.600 0.060 0.000 1.007 92 K CA -0.491 55.853 56.287 0.096 0.000 0.941 92 K CB 0.860 33.395 32.500 0.059 0.000 0.966 92 K HN 0.358 nan 8.250 nan 0.000 0.480 93 S N 3.119 118.833 115.700 0.023 0.000 2.546 93 S HA 0.026 4.497 4.470 0.001 0.000 0.290 93 S C -1.385 173.206 174.600 -0.015 0.000 1.262 93 S CA -1.228 56.979 58.200 0.012 0.000 1.083 93 S CB 0.362 63.586 63.200 0.040 0.000 0.859 93 S HN 0.390 nan 8.310 nan 0.000 0.495 94 P HA -0.085 nan 4.420 nan 0.000 0.218 94 P C 0.736 177.987 177.300 -0.082 0.000 1.149 94 P CA 1.253 64.306 63.100 -0.079 0.000 0.817 94 P CB -0.152 31.486 31.700 -0.104 0.000 0.785 95 N N 0.517 119.174 118.700 -0.071 0.000 2.069 95 N HA -0.140 4.601 4.740 0.001 0.000 0.191 95 N C 2.034 177.483 175.510 -0.102 0.000 1.031 95 N CA 1.541 54.537 53.050 -0.090 0.000 0.852 95 N CB -0.732 37.702 38.487 -0.088 0.000 1.018 95 N HN 0.055 nan 8.380 nan 0.000 0.423 96 A N 0.325 123.107 122.820 -0.062 0.000 1.908 96 A HA -0.163 4.158 4.320 0.001 0.000 0.218 96 A C 2.294 179.845 177.584 -0.056 0.000 1.181 96 A CA 1.895 53.901 52.037 -0.051 0.000 0.627 96 A CB -1.083 17.962 19.000 0.076 0.000 0.818 96 A HN 0.251 nan 8.150 nan 0.000 0.445 97 T N -0.514 114.010 114.554 -0.050 0.000 2.674 97 T HA -0.109 4.241 4.350 0.001 0.000 0.265 97 T C 1.912 176.579 174.700 -0.055 0.000 1.039 97 T CA 1.600 63.669 62.100 -0.051 0.000 1.150 97 T CB -0.419 68.409 68.868 -0.067 0.000 0.864 97 T HN 0.143 nan 8.240 nan 0.000 0.427 98 V N 1.819 121.688 119.914 -0.075 0.000 2.295 98 V HA -0.184 3.937 4.120 0.001 0.000 0.246 98 V C 2.583 178.651 176.094 -0.043 0.000 1.049 98 V CA 1.699 63.954 62.300 -0.075 0.000 1.024 98 V CB -0.537 31.230 31.823 -0.094 0.000 0.648 98 V HN 0.428 nan 8.190 nan 0.000 0.447 99 R N 0.243 120.708 120.500 -0.058 0.000 2.148 99 R HA -0.033 4.308 4.340 0.001 0.000 0.227 99 R C 2.371 178.688 176.300 0.028 0.000 1.103 99 R CA 1.212 57.284 56.100 -0.047 0.000 0.983 99 R CB -0.574 29.649 30.300 -0.128 0.000 0.874 99 R HN 0.531 nan 8.270 nan 0.000 0.451 100 A N 1.685 124.521 122.820 0.027 0.000 1.877 100 A HA -0.154 4.167 4.320 0.001 0.000 0.216 100 A C 2.209 179.916 177.584 0.205 0.000 1.186 100 A CA 1.378 53.490 52.037 0.125 0.000 0.620 100 A CB -0.397 18.628 19.000 0.041 0.000 0.822 100 A HN 0.171 nan 8.150 nan 0.000 0.443 101 M N -0.746 118.918 119.600 0.106 0.000 2.229 101 M HA -0.022 4.459 4.480 0.001 0.000 0.264 101 M C 1.846 178.233 176.300 0.146 0.000 1.063 101 M CA 1.140 56.497 55.300 0.095 0.000 1.114 101 M CB -0.335 32.270 32.600 0.009 0.000 1.387 101 M HN 0.383 nan 8.290 nan 0.000 0.420 102 L N -1.721 119.590 121.223 0.147 0.000 2.253 102 L HA 0.160 4.500 4.340 0.001 0.000 0.205 102 L C 0.592 177.575 176.870 0.188 0.000 1.078 102 L CA -0.229 54.766 54.840 0.258 0.000 0.805 102 L CB -0.400 41.783 42.059 0.207 0.000 0.963 102 L HN 0.207 nan 8.230 nan 0.000 0.459 103 D N -0.743 119.714 120.400 0.096 0.000 6.122 103 D HA 0.021 4.661 4.640 0.001 0.000 0.318 103 D C -0.083 176.163 176.300 -0.091 0.000 2.527 103 D CA 1.401 55.395 54.000 -0.010 0.000 1.441 103 D CB -0.594 40.100 40.800 -0.176 0.000 1.140 103 D HN 0.494 nan 8.370 nan 0.000 1.272 104 G N -1.695 107.052 108.800 -0.089 0.000 2.316 104 G HA2 0.414 4.375 3.960 0.001 0.000 0.349 104 G HA3 0.414 4.375 3.960 0.001 0.000 0.349 104 G C -1.110 173.767 174.900 -0.038 0.000 1.274 104 G CA 0.306 45.346 45.100 -0.100 0.000 1.018 104 G HN 0.855 nan 8.290 nan 0.000 0.486 105 T N 0.166 114.649 114.554 -0.118 0.000 2.879 105 T HA 0.570 4.921 4.350 0.001 0.000 0.290 105 T C -0.181 174.271 174.700 -0.414 0.000 0.993 105 T CA -0.342 61.591 62.100 -0.279 0.000 0.975 105 T CB 1.817 70.460 68.868 -0.375 0.000 0.981 105 T HN 1.044 nan 8.240 nan 0.000 0.439 106 V N 4.393 124.067 119.914 -0.399 0.000 2.348 106 V HA 0.418 4.538 4.120 0.001 0.000 0.270 106 V C -0.541 175.328 176.094 -0.375 0.000 1.037 106 V CA -0.674 61.455 62.300 -0.285 0.000 0.872 106 V CB -0.362 31.339 31.823 -0.205 0.000 1.002 106 V HN 0.741 nan 8.190 nan 0.000 0.464 107 F N 4.490 124.379 119.950 -0.103 0.000 2.404 107 F HA 0.621 5.148 4.527 0.001 0.000 0.345 107 F C 0.843 176.587 175.800 -0.092 0.000 1.110 107 F CA -0.377 57.533 58.000 -0.151 0.000 1.130 107 F CB 1.059 39.917 39.000 -0.237 0.000 1.129 107 F HN 0.301 nan 8.300 nan 0.000 0.500 108 R N 2.864 123.405 120.500 0.070 0.000 2.502 108 R HA 0.455 4.796 4.340 0.001 0.000 0.300 108 R C -1.088 175.246 176.300 0.057 0.000 0.984 108 R CA -1.067 55.063 56.100 0.050 0.000 0.882 108 R CB 2.439 32.740 30.300 0.001 0.000 1.180 108 R HN 0.574 nan 8.270 nan 0.000 0.444 109 K N 3.756 124.192 120.400 0.061 0.000 2.427 109 K HA 0.471 4.792 4.320 0.001 0.000 0.252 109 K C -2.590 173.997 176.600 -0.022 0.000 0.931 109 K CA -2.104 54.198 56.287 0.025 0.000 0.793 109 K CB 1.995 34.529 32.500 0.057 0.000 1.211 109 K HN 0.169 nan 8.250 nan 0.000 0.426 110 P HA -0.004 nan 4.420 nan 0.000 0.265 110 P C -0.549 176.653 177.300 -0.164 0.000 1.193 110 P CA 0.299 63.315 63.100 -0.140 0.000 0.765 110 P CB 0.352 31.832 31.700 -0.367 0.000 0.823 111 I N 4.081 124.554 120.570 -0.161 0.000 2.294 111 I HA 0.174 4.345 4.170 0.001 0.000 0.295 111 I C 1.157 177.180 176.117 -0.157 0.000 1.098 111 I CA -0.049 61.111 61.300 -0.234 0.000 1.277 111 I CB -0.141 37.566 38.000 -0.489 0.000 1.434 111 I HN 0.183 nan 8.210 nan 0.000 0.498 112 M N 5.337 124.859 119.600 -0.130 0.000 2.283 112 M HA 0.582 5.062 4.480 0.001 0.000 0.314 112 M C -0.701 175.583 176.300 -0.027 0.000 1.153 112 M CA -0.440 54.806 55.300 -0.090 0.000 1.084 112 M CB 1.951 34.466 32.600 -0.141 0.000 1.468 112 M HN 0.263 nan 8.290 nan 0.000 0.474 113 V N 1.440 121.358 119.914 0.007 0.000 2.903 113 V HA 0.106 4.227 4.120 0.001 0.000 0.289 113 V C 0.089 176.209 176.094 0.042 0.000 1.355 113 V CA -0.750 61.568 62.300 0.031 0.000 0.953 113 V CB 2.278 34.121 31.823 0.034 0.000 1.102 113 V HN 0.927 nan 8.190 nan 0.000 0.435 114 K N 2.649 123.074 120.400 0.042 0.000 2.288 114 K HA -0.033 4.287 4.320 0.001 0.000 0.201 114 K C 1.215 177.841 176.600 0.044 0.000 1.048 114 K CA 1.496 57.809 56.287 0.042 0.000 0.956 114 K CB 0.208 32.729 32.500 0.036 0.000 0.746 114 K HN 0.808 nan 8.250 nan 0.000 0.461 115 N N 0.437 119.162 118.700 0.042 0.000 2.276 115 N HA 0.033 4.774 4.740 0.001 0.000 0.212 115 N C -0.208 175.324 175.510 0.037 0.000 1.127 115 N CA 0.045 53.116 53.050 0.035 0.000 0.834 115 N CB 0.162 38.666 38.487 0.029 0.000 1.014 115 N HN 0.072 nan 8.380 nan 0.000 0.491 116 I N 0.614 121.215 120.570 0.052 0.000 2.410 116 I HA 0.214 4.384 4.170 0.001 0.000 0.286 116 I C -0.209 175.959 176.117 0.085 0.000 1.009 116 I CA -0.719 60.617 61.300 0.060 0.000 1.111 116 I CB 1.791 39.829 38.000 0.064 0.000 1.262 116 I HN -0.258 nan 8.210 nan 0.000 0.443 117 K N 7.595 128.033 120.400 0.063 0.000 2.297 117 K HA 0.322 4.642 4.320 0.001 0.000 0.286 117 K C -2.195 174.443 176.600 0.062 0.000 1.053 117 K CA -1.446 54.879 56.287 0.064 0.000 0.940 117 K CB 0.647 33.162 32.500 0.026 0.000 1.019 117 K HN 0.274 nan 8.250 nan 0.000 0.475 118 P HA -0.012 nan 4.420 nan 0.000 0.269 118 P C 0.007 177.225 177.300 -0.137 0.000 1.215 118 P CA 0.002 63.102 63.100 0.000 0.000 0.780 118 P CB 1.025 32.696 31.700 -0.047 0.000 0.898 119 S N 0.288 115.864 115.700 -0.207 0.000 2.419 119 S HA -0.031 4.440 4.470 0.001 0.000 0.235 119 S C 0.934 175.311 174.600 -0.372 0.000 1.019 119 S CA 0.663 58.715 58.200 -0.246 0.000 0.982 119 S CB -0.191 62.869 63.200 -0.233 0.000 0.789 119 S HN 0.327 nan 8.310 nan 0.000 0.490 120 V N 2.967 122.500 119.914 -0.636 0.000 2.348 120 V HA 0.239 4.360 4.120 0.001 0.000 0.270 120 V C 1.002 176.795 176.094 -0.503 0.000 1.037 120 V CA -0.472 61.349 62.300 -0.797 0.000 0.872 120 V CB 1.135 31.940 31.823 -1.697 0.000 1.002 120 V HN 0.309 nan 8.190 nan 0.000 0.464 121 R N 2.430 122.755 120.500 -0.292 0.000 2.211 121 R HA -0.149 4.192 4.340 0.001 0.000 0.240 121 R C 1.919 178.179 176.300 -0.068 0.000 1.144 121 R CA 1.571 57.587 56.100 -0.141 0.000 0.992 121 R CB -0.213 30.026 30.300 -0.103 0.000 0.869 121 R HN 0.804 nan 8.270 nan 0.000 0.462 122 S N -1.288 114.372 115.700 -0.065 0.000 2.517 122 S HA 0.037 4.507 4.470 0.001 0.000 0.214 122 S C 0.039 174.763 174.600 0.207 0.000 0.991 122 S CA -0.638 57.596 58.200 0.057 0.000 0.906 122 S CB 0.112 63.346 63.200 0.056 0.000 0.789 122 S HN 0.199 nan 8.310 nan 0.000 0.513 123 W N 3.086 124.333 121.300 -0.089 0.000 2.529 123 W HA 0.488 5.149 4.660 0.002 0.000 0.319 123 W C 1.024 177.565 176.519 0.035 0.000 1.362 123 W CA -0.862 56.435 57.345 -0.079 0.000 1.348 123 W CB -0.190 29.084 29.460 -0.310 0.000 1.403 123 W HN 0.443 nan 8.180 nan 0.000 0.519 124 Q N 1.463 121.415 119.800 0.254 0.000 2.245 124 Q HA 0.148 4.489 4.340 0.001 0.000 0.236 124 Q C 0.262 176.358 176.000 0.161 0.000 0.842 124 Q CA 0.419 56.333 55.803 0.184 0.000 0.945 124 Q CB 0.965 29.769 28.738 0.109 0.000 1.122 124 Q HN 0.253 nan 8.270 nan 0.000 0.506 125 K N 1.022 121.512 120.400 0.149 0.000 2.435 125 K HA 0.444 4.765 4.320 0.001 0.000 0.251 125 K C -2.773 173.858 176.600 0.051 0.000 0.954 125 K CA -2.193 54.131 56.287 0.061 0.000 0.820 125 K CB 1.989 34.486 32.500 -0.005 0.000 1.292 125 K HN -0.187 nan 8.250 nan 0.000 0.436 126 P HA 0.161 nan 4.420 nan 0.000 0.270 126 P C -0.631 176.567 177.300 -0.170 0.000 1.223 126 P CA 0.025 62.917 63.100 -0.347 0.000 0.785 126 P CB 0.612 32.123 31.700 -0.316 0.000 0.923 127 I N 1.192 121.678 120.570 -0.141 0.000 2.389 127 I HA 0.228 4.398 4.170 0.001 0.000 0.288 127 I C -0.104 176.009 176.117 -0.008 0.000 0.999 127 I CA -1.089 60.153 61.300 -0.097 0.000 1.129 127 I CB 1.974 39.848 38.000 -0.210 0.000 1.288 127 I HN -0.019 nan 8.210 nan 0.000 0.444 128 V N 7.067 127.006 119.914 0.043 0.000 2.481 128 V HA 0.308 4.429 4.120 0.001 0.000 0.286 128 V C 0.135 176.305 176.094 0.126 0.000 1.042 128 V CA -0.701 61.644 62.300 0.076 0.000 0.928 128 V CB 1.766 33.636 31.823 0.079 0.000 0.986 128 V HN 0.360 nan 8.190 nan 0.000 0.462 129 V N 3.599 123.562 119.914 0.081 0.000 2.407 129 V HA 0.567 4.688 4.120 0.001 0.000 0.278 129 V C 0.844 176.913 176.094 -0.041 0.000 1.037 129 V CA -0.155 62.160 62.300 0.026 0.000 0.900 129 V CB 1.452 33.227 31.823 -0.081 0.000 0.983 129 V HN 1.006 nan 8.190 nan 0.000 0.459 130 G N 4.753 113.536 108.800 -0.028 0.000 2.655 130 G HA2 0.432 4.392 3.960 0.001 0.000 0.334 130 G HA3 0.432 4.392 3.960 0.001 0.000 0.334 130 G C -0.122 174.706 174.900 -0.118 0.000 1.099 130 G CA -0.578 44.385 45.100 -0.227 0.000 1.075 130 G HN 0.645 nan 8.290 nan 0.000 0.463 131 R N 2.426 122.762 120.500 -0.275 0.000 2.198 131 R HA 0.182 4.523 4.340 0.001 0.000 0.339 131 R C -0.257 175.856 176.300 -0.312 0.000 1.020 131 R CA -0.690 55.265 56.100 -0.242 0.000 0.864 131 R CB 0.180 30.337 30.300 -0.238 0.000 1.105 131 R HN 0.697 nan 8.270 nan 0.000 0.463 132 H N 3.226 121.884 119.070 -0.686 0.000 3.192 132 H HA -0.088 4.469 4.556 0.001 0.000 0.295 132 H C 0.594 175.688 175.328 -0.390 0.000 0.943 132 H CA 0.469 56.034 56.048 -0.804 0.000 1.416 132 H CB 1.004 30.043 29.762 -1.205 0.000 1.434 132 H HN 0.825 nan 8.280 nan 0.000 0.565 133 A N 5.329 128.029 122.820 -0.201 0.000 2.178 133 A HA -0.048 4.273 4.320 0.001 0.000 0.211 133 A C 0.115 177.540 177.584 -0.265 0.000 1.157 133 A CA 0.177 52.069 52.037 -0.242 0.000 0.780 133 A CB 0.102 19.012 19.000 -0.150 0.000 0.828 133 A HN 0.703 nan 8.150 nan 0.000 0.476 134 Y N -0.205 119.759 120.300 -0.560 0.000 2.360 134 Y HA 0.475 5.025 4.550 0.001 0.000 0.337 134 Y C 0.901 176.527 175.900 -0.457 0.000 1.039 134 Y CA 0.230 58.069 58.100 -0.434 0.000 1.109 134 Y CB 0.967 39.273 38.460 -0.256 0.000 1.201 134 Y HN 0.650 nan 8.280 nan 0.000 0.458 135 G N 4.138 112.453 108.800 -0.807 0.000 2.498 135 G HA2 -0.241 3.720 3.960 0.001 0.000 0.245 135 G HA3 -0.241 3.720 3.960 0.001 0.000 0.245 135 G C -0.208 174.606 174.900 -0.144 0.000 1.204 135 G CA -0.083 44.624 45.100 -0.655 0.000 0.933 135 G HN 0.920 nan 8.290 nan 0.000 0.574 136 D N -1.385 119.036 120.400 0.036 0.000 3.229 136 D HA -0.242 4.399 4.640 0.001 0.000 0.210 136 D C 1.321 177.758 176.300 0.228 0.000 1.549 136 D CA 2.516 56.657 54.000 0.235 0.000 1.062 136 D CB -1.309 39.669 40.800 0.296 0.000 0.665 136 D HN 1.461 nan 8.370 nan 0.000 0.766 137 F N -1.181 118.761 119.950 -0.013 0.000 2.802 137 F HA 0.115 4.643 4.527 0.001 0.000 0.300 137 F C 2.029 177.713 175.800 -0.194 0.000 1.168 137 F CA -0.202 57.723 58.000 -0.125 0.000 1.433 137 F CB -0.343 38.523 39.000 -0.223 0.000 1.115 137 F HN 0.184 nan 8.300 nan 0.000 0.582 138 Y N 1.223 121.375 120.300 -0.247 0.000 2.497 138 Y HA -0.039 4.512 4.550 0.001 0.000 0.292 138 Y C 1.053 176.817 175.900 -0.227 0.000 1.137 138 Y CA 0.913 58.810 58.100 -0.338 0.000 1.285 138 Y CB -0.089 38.232 38.460 -0.231 0.000 0.991 138 Y HN -0.019 nan 8.280 nan 0.000 0.556 139 K N 1.581 121.958 120.400 -0.039 0.000 2.762 139 K HA 0.180 4.500 4.320 0.001 0.000 0.180 139 K C -1.264 175.346 176.600 0.017 0.000 1.067 139 K CA -0.432 55.845 56.287 -0.017 0.000 0.973 139 K CB -0.636 31.867 32.500 0.006 0.000 1.290 139 K HN 0.216 nan 8.250 nan 0.000 0.604 140 N N 0.054 118.730 118.700 -0.041 0.000 2.492 140 N HA 0.605 5.346 4.740 0.001 0.000 0.289 140 N C -0.898 174.605 175.510 -0.011 0.000 1.133 140 N CA -0.852 52.190 53.050 -0.013 0.000 0.961 140 N CB 1.778 40.242 38.487 -0.038 0.000 1.186 140 N HN 0.155 nan 8.380 nan 0.000 0.493 141 A N 0.516 123.338 122.820 0.003 0.000 2.340 141 A HA 0.668 4.989 4.320 0.001 0.000 0.331 141 A C -0.742 176.842 177.584 -0.000 0.000 1.140 141 A CA -0.650 51.386 52.037 -0.002 0.000 0.801 141 A CB 0.666 19.667 19.000 0.002 0.000 1.234 141 A HN 0.804 nan 8.150 nan 0.000 0.469 142 E N 0.678 120.879 120.200 0.001 0.000 2.321 142 E HA 0.555 4.906 4.350 0.001 0.000 0.278 142 E C -1.747 174.868 176.600 0.026 0.000 0.902 142 E CA -0.336 56.069 56.400 0.009 0.000 0.758 142 E CB 2.395 32.093 29.700 -0.004 0.000 1.213 142 E HN 0.569 nan 8.360 nan 0.000 0.426 143 I N 2.102 122.699 120.570 0.046 0.000 2.619 143 I HA 0.289 4.459 4.170 0.001 0.000 0.292 143 I C -1.183 175.024 176.117 0.151 0.000 1.100 143 I CA -0.920 60.424 61.300 0.074 0.000 1.043 143 I CB 1.761 39.787 38.000 0.042 0.000 1.239 143 I HN 0.439 nan 8.210 nan 0.000 0.420 144 F N 6.422 126.360 119.950 -0.019 0.000 2.335 144 F HA 0.591 5.119 4.527 0.002 0.000 0.365 144 F C 0.371 176.162 175.800 -0.016 0.000 1.122 144 F CA -1.551 56.438 58.000 -0.018 0.000 1.151 144 F CB 0.784 39.773 39.000 -0.019 0.000 1.282 144 F HN 0.468 nan 8.300 nan 0.000 0.513 145 A N 6.901 129.700 122.820 -0.036 0.000 3.056 145 A HA 0.205 4.526 4.320 0.001 0.000 0.274 145 A C 1.456 178.837 177.584 -0.338 0.000 1.661 145 A CA -0.208 51.736 52.037 -0.156 0.000 1.363 145 A CB -0.782 18.190 19.000 -0.046 0.000 1.139 145 A HN 0.771 nan 8.150 nan 0.000 0.598 146 E N 1.216 121.039 120.200 -0.629 0.000 2.219 146 E HA -0.207 4.144 4.350 0.001 0.000 0.198 146 E C 0.936 177.364 176.600 -0.287 0.000 0.998 146 E CA 1.654 57.669 56.400 -0.641 0.000 0.818 146 E CB -0.211 29.105 29.700 -0.641 0.000 0.741 146 E HN 0.622 nan 8.360 nan 0.000 0.477 147 A N 0.912 123.614 122.820 -0.198 0.000 2.545 147 A HA 0.534 4.855 4.320 0.001 0.000 0.277 147 A C 1.154 178.688 177.584 -0.084 0.000 1.301 147 A CA 0.471 52.438 52.037 -0.117 0.000 0.935 147 A CB -0.353 18.593 19.000 -0.091 0.000 1.093 147 A HN 0.447 nan 8.150 nan 0.000 0.519 148 G N -0.107 108.641 108.800 -0.087 0.000 2.602 148 G HA2 0.225 4.186 3.960 0.001 0.000 0.306 148 G HA3 0.225 4.186 3.960 0.001 0.000 0.306 148 G C 1.153 176.029 174.900 -0.040 0.000 1.301 148 G CA 0.593 45.663 45.100 -0.049 0.000 0.974 148 G HN 2.531 nan 8.290 nan 0.000 0.547 149 G N -1.650 107.134 108.800 -0.026 0.000 2.352 149 G HA2 0.350 4.310 3.960 0.001 0.000 0.324 149 G HA3 0.350 4.310 3.960 0.001 0.000 0.324 149 G C -0.257 174.635 174.900 -0.013 0.000 1.249 149 G CA 0.640 45.727 45.100 -0.021 0.000 1.053 149 G HN 1.320 nan 8.290 nan 0.000 0.492 150 K N 0.550 120.943 120.400 -0.011 0.000 2.276 150 K HA 0.573 4.894 4.320 0.001 0.000 0.285 150 K C -0.041 176.556 176.600 -0.005 0.000 1.062 150 K CA -0.433 55.850 56.287 -0.006 0.000 0.918 150 K CB 0.042 32.539 32.500 -0.005 0.000 1.055 150 K HN 0.434 nan 8.250 nan 0.000 0.477 151 L N 4.447 125.668 121.223 -0.002 0.000 2.272 151 L HA 0.445 4.786 4.340 0.001 0.000 0.289 151 L C -0.215 176.656 176.870 0.002 0.000 1.032 151 L CA -0.521 54.319 54.840 -0.000 0.000 0.810 151 L CB 1.242 43.302 42.059 0.001 0.000 1.205 151 L HN 0.637 nan 8.230 nan 0.000 0.422 152 E N 3.520 123.722 120.200 0.003 0.000 2.393 152 E HA 0.593 4.943 4.350 0.001 0.000 0.273 152 E C -1.076 175.530 176.600 0.010 0.000 0.918 152 E CA -0.940 55.464 56.400 0.007 0.000 0.773 152 E CB 3.357 33.061 29.700 0.007 0.000 1.275 152 E HN 0.545 nan 8.360 nan 0.000 0.451 153 I N -1.546 119.033 120.570 0.015 0.000 2.437 153 I HA 0.680 4.851 4.170 0.001 0.000 0.298 153 I C -0.727 175.404 176.117 0.024 0.000 0.984 153 I CA -0.986 60.327 61.300 0.022 0.000 1.214 153 I CB 1.377 39.396 38.000 0.032 0.000 1.365 153 I HN 0.091 nan 8.210 nan 0.000 0.469 154 V N 5.657 125.586 119.914 0.024 0.000 2.686 154 V HA 0.440 4.561 4.120 0.001 0.000 0.306 154 V C -0.259 175.850 176.094 0.025 0.000 1.065 154 V CA -0.626 61.687 62.300 0.022 0.000 0.894 154 V CB 1.963 33.795 31.823 0.014 0.000 1.004 154 V HN 0.614 nan 8.190 nan 0.000 0.424 155 V N 3.194 123.125 119.914 0.027 0.000 2.409 155 V HA 0.528 4.648 4.120 0.001 0.000 0.291 155 V C 0.051 176.158 176.094 0.021 0.000 1.020 155 V CA -0.296 62.021 62.300 0.028 0.000 0.848 155 V CB 2.121 33.967 31.823 0.040 0.000 0.990 155 V HN 0.957 nan 8.190 nan 0.000 0.430 156 T N 3.658 118.221 114.554 0.016 0.000 2.788 156 T HA 0.370 4.720 4.350 0.001 0.000 0.296 156 T C -0.351 174.357 174.700 0.013 0.000 1.009 156 T CA -0.646 61.462 62.100 0.013 0.000 0.949 156 T CB 0.779 69.652 68.868 0.009 0.000 0.946 156 T HN 0.891 nan 8.240 nan 0.000 0.453 157 D N 1.849 122.258 120.400 0.014 0.000 2.358 157 D HA 0.100 4.741 4.640 0.001 0.000 0.244 157 D C 1.326 177.632 176.300 0.010 0.000 1.163 157 D CA -0.926 53.082 54.000 0.014 0.000 0.945 157 D CB 0.888 41.697 40.800 0.016 0.000 1.152 157 D HN 0.495 nan 8.370 nan 0.000 0.451 158 K N 0.678 121.084 120.400 0.010 0.000 2.362 158 K HA -0.229 4.092 4.320 0.001 0.000 0.202 158 K C 0.336 176.940 176.600 0.006 0.000 1.045 158 K CA 1.490 57.781 56.287 0.007 0.000 0.936 158 K CB -0.629 31.876 32.500 0.007 0.000 0.747 158 K HN 0.393 nan 8.250 nan 0.000 0.467 159 N N 0.165 118.870 118.700 0.007 0.000 2.268 159 N HA 0.126 4.867 4.740 0.001 0.000 0.204 159 N C 0.194 175.707 175.510 0.006 0.000 1.124 159 N CA 0.249 53.303 53.050 0.006 0.000 0.838 159 N CB 1.155 39.645 38.487 0.006 0.000 0.994 159 N HN 0.443 nan 8.380 nan 0.000 0.489 160 G N 1.371 110.174 108.800 0.006 0.000 2.153 160 G HA2 -0.362 3.599 3.960 0.001 0.000 0.252 160 G HA3 -0.362 3.599 3.960 0.001 0.000 0.252 160 G C 0.129 175.034 174.900 0.008 0.000 0.994 160 G CA 0.179 45.283 45.100 0.006 0.000 0.698 160 G HN 0.366 nan 8.290 nan 0.000 0.521 161 K N 0.992 121.397 120.400 0.009 0.000 2.349 161 K HA 0.459 4.780 4.320 0.001 0.000 0.288 161 K C 0.282 176.890 176.600 0.012 0.000 1.058 161 K CA -0.298 55.995 56.287 0.011 0.000 0.953 161 K CB 0.433 32.940 32.500 0.011 0.000 0.997 161 K HN 0.307 nan 8.250 nan 0.000 0.477 162 E N 3.085 123.292 120.200 0.012 0.000 2.175 162 E HA 0.212 4.563 4.350 0.001 0.000 0.278 162 E C -1.095 175.514 176.600 0.016 0.000 0.969 162 E CA -0.574 55.834 56.400 0.013 0.000 0.796 162 E CB 1.217 30.924 29.700 0.011 0.000 1.104 162 E HN 0.617 nan 8.360 nan 0.000 0.395 163 T N 4.858 119.424 114.554 0.019 0.000 2.824 163 T HA 0.469 4.820 4.350 0.001 0.000 0.282 163 T C -0.483 174.231 174.700 0.023 0.000 0.993 163 T CA -0.745 61.369 62.100 0.022 0.000 0.967 163 T CB 1.015 69.900 68.868 0.028 0.000 0.960 163 T HN 0.366 nan 8.240 nan 0.000 0.441 164 R N 2.208 122.721 120.500 0.021 0.000 2.637 164 R HA 0.642 4.982 4.340 0.001 0.000 0.291 164 R C -0.753 175.560 176.300 0.022 0.000 0.963 164 R CA -1.116 54.996 56.100 0.020 0.000 0.901 164 R CB 1.734 32.043 30.300 0.014 0.000 1.160 164 R HN 0.450 nan 8.270 nan 0.000 0.457 165 Q N 1.005 120.819 119.800 0.023 0.000 2.359 165 Q HA 0.307 4.648 4.340 0.001 0.000 0.274 165 Q C -1.018 174.992 176.000 0.016 0.000 1.074 165 Q CA -0.553 55.263 55.803 0.022 0.000 0.810 165 Q CB 3.035 31.791 28.738 0.029 0.000 1.342 165 Q HN 0.525 nan 8.270 nan 0.000 0.427 166 T N 2.823 117.384 114.554 0.013 0.000 2.771 166 T HA 0.362 4.713 4.350 0.001 0.000 0.291 166 T C 1.668 176.372 174.700 0.006 0.000 0.954 166 T CA -0.191 61.914 62.100 0.008 0.000 1.045 166 T CB 0.392 69.264 68.868 0.006 0.000 0.917 166 T HN 0.426 nan 8.240 nan 0.000 0.484 167 I N 1.830 122.401 120.570 0.003 0.000 2.277 167 I HA 0.128 4.298 4.170 0.001 0.000 0.243 167 I C 0.639 176.755 176.117 -0.003 0.000 1.094 167 I CA 0.836 62.135 61.300 -0.002 0.000 1.393 167 I CB 0.069 38.066 38.000 -0.006 0.000 1.078 167 I HN 0.442 nan 8.210 nan 0.000 0.417 168 M N -0.482 119.118 119.600 -0.001 0.000 2.751 168 M HA 0.255 4.735 4.480 0.001 0.000 0.276 168 M C -1.966 174.333 176.300 -0.002 0.000 1.002 168 M CA -0.442 54.857 55.300 -0.002 0.000 0.828 168 M CB 1.493 34.092 32.600 -0.003 0.000 1.752 168 M HN -0.055 nan 8.290 nan 0.000 0.556 169 E N 2.046 122.245 120.200 -0.002 0.000 2.151 169 E HA 0.733 5.083 4.350 0.001 0.000 0.275 169 E C -1.100 175.497 176.600 -0.004 0.000 0.936 169 E CA -0.909 55.489 56.400 -0.003 0.000 0.777 169 E CB 1.933 31.631 29.700 -0.003 0.000 1.108 169 E HN 0.575 nan 8.360 nan 0.000 0.401 170 V N -0.407 119.504 119.914 -0.005 0.000 2.962 170 V HA 0.467 4.588 4.120 0.001 0.000 0.313 170 V C -0.585 175.503 176.094 -0.009 0.000 1.099 170 V CA -0.896 61.401 62.300 -0.005 0.000 0.971 170 V CB 2.254 34.077 31.823 -0.001 0.000 1.028 170 V HN 0.524 nan 8.190 nan 0.000 0.430 171 D N 2.123 122.518 120.400 -0.008 0.000 2.755 171 D HA 0.315 4.955 4.640 0.001 0.000 0.257 171 D C 0.093 176.385 176.300 -0.013 0.000 1.291 171 D CA 0.335 54.328 54.000 -0.012 0.000 0.836 171 D CB 0.426 41.221 40.800 -0.009 0.000 1.059 171 D HN 0.988 nan 8.370 nan 0.000 0.486 172 E N -1.323 118.869 120.200 -0.013 0.000 2.396 172 E HA 0.389 4.740 4.350 0.001 0.000 0.280 172 E C -3.201 173.392 176.600 -0.011 0.000 1.065 172 E CA -1.850 54.544 56.400 -0.010 0.000 0.831 172 E CB 0.984 30.685 29.700 0.003 0.000 1.272 172 E HN -0.313 nan 8.360 nan 0.000 0.443 173 P HA 0.252 nan 4.420 nan 0.000 0.265 173 P C -1.141 176.209 177.300 0.083 0.000 1.193 173 P CA 0.278 63.374 63.100 -0.007 0.000 0.765 173 P CB 0.778 32.492 31.700 0.025 0.000 0.823 174 A N 3.113 125.997 122.820 0.107 0.000 2.587 174 A HA 0.761 5.082 4.320 0.001 0.000 0.293 174 A C -0.656 177.065 177.584 0.228 0.000 1.087 174 A CA -0.803 51.314 52.037 0.133 0.000 0.692 174 A CB 1.062 20.095 19.000 0.055 0.000 1.291 174 A HN 0.531 nan 8.150 nan 0.000 0.407 175 I N -0.854 119.812 120.570 0.159 0.000 2.525 175 I HA 0.858 5.029 4.170 0.001 0.000 0.301 175 I C -0.875 175.280 176.117 0.062 0.000 0.992 175 I CA -1.088 60.292 61.300 0.133 0.000 1.162 175 I CB 1.753 39.777 38.000 0.040 0.000 1.332 175 I HN 0.228 nan 8.210 nan 0.000 0.458 176 V N 4.315 124.261 119.914 0.053 0.000 2.709 176 V HA 0.482 4.602 4.120 0.001 0.000 0.308 176 V C -0.567 175.532 176.094 0.009 0.000 1.062 176 V CA -0.453 61.861 62.300 0.023 0.000 0.901 176 V CB 1.666 33.505 31.823 0.025 0.000 1.003 176 V HN 0.880 nan 8.190 nan 0.000 0.425 177 Q N 1.748 121.543 119.800 -0.009 0.000 2.323 177 Q HA 0.716 5.057 4.340 0.001 0.000 0.271 177 Q C -0.581 175.408 176.000 -0.019 0.000 1.048 177 Q CA -0.503 55.291 55.803 -0.014 0.000 0.792 177 Q CB 2.433 31.155 28.738 -0.027 0.000 1.280 177 Q HN 0.984 nan 8.270 nan 0.000 0.441 178 G N 3.345 112.142 108.800 -0.004 0.000 2.482 178 G HA2 0.736 4.697 3.960 0.001 0.000 0.317 178 G HA3 0.736 4.697 3.960 0.001 0.000 0.317 178 G C -0.814 174.104 174.900 0.030 0.000 1.241 178 G CA -0.612 44.490 45.100 0.004 0.000 0.967 178 G HN 0.717 nan 8.290 nan 0.000 0.482 179 I N -0.940 119.657 120.570 0.046 0.000 3.191 179 I HA 0.871 5.042 4.170 0.001 0.000 0.313 179 I C -1.085 175.206 176.117 0.290 0.000 1.193 179 I CA -1.446 59.931 61.300 0.128 0.000 0.968 179 I CB 2.645 40.677 38.000 0.053 0.000 1.262 179 I HN 0.833 nan 8.210 nan 0.000 0.456 180 H N 0.745 119.963 119.070 0.246 0.000 3.008 180 H HA 0.656 5.213 4.556 0.001 0.000 0.354 180 H C -1.905 173.635 175.328 0.353 0.000 1.252 180 H CA -0.826 55.432 56.048 0.349 0.000 1.117 180 H CB 2.066 31.946 29.762 0.196 0.000 1.857 180 H HN 0.758 nan 8.280 nan 0.000 0.547 181 N N -0.424 118.250 118.700 -0.042 0.000 2.647 181 N HA 0.307 5.048 4.740 0.001 0.000 0.266 181 N C -1.309 174.213 175.510 0.019 0.000 1.373 181 N CA -0.133 52.826 53.050 -0.152 0.000 0.807 181 N CB 2.849 41.316 38.487 -0.035 0.000 1.513 181 N HN 0.886 nan 8.380 nan 0.000 0.505 182 T N -1.977 112.626 114.554 0.081 0.000 2.895 182 T HA 0.360 4.711 4.350 0.001 0.000 0.283 182 T C 1.564 176.199 174.700 -0.109 0.000 1.014 182 T CA -0.648 61.469 62.100 0.027 0.000 1.037 182 T CB 1.272 70.153 68.868 0.021 0.000 1.006 182 T HN 0.102 nan 8.240 nan 0.000 0.468 183 V N 2.091 121.931 119.914 -0.123 0.000 2.332 183 V HA -0.186 3.935 4.120 0.001 0.000 0.248 183 V C 3.039 178.996 176.094 -0.229 0.000 1.055 183 V CA 2.539 64.733 62.300 -0.177 0.000 1.038 183 V CB -1.536 30.212 31.823 -0.125 0.000 0.651 183 V HN 1.102 nan 8.190 nan 0.000 0.450 184 A N -0.672 122.009 122.820 -0.231 0.000 1.865 184 A HA -0.289 4.032 4.320 0.001 0.000 0.217 184 A C 2.573 179.829 177.584 -0.546 0.000 1.191 184 A CA 2.523 54.332 52.037 -0.380 0.000 0.623 184 A CB -1.046 17.796 19.000 -0.263 0.000 0.826 184 A HN 0.493 nan 8.150 nan 0.000 0.444 185 S N -0.594 114.915 115.700 -0.317 0.000 2.383 185 S HA -0.130 4.341 4.470 0.001 0.000 0.229 185 S C 1.874 176.405 174.600 -0.116 0.000 1.030 185 S CA 1.498 59.607 58.200 -0.152 0.000 1.002 185 S CB -0.603 62.492 63.200 -0.174 0.000 0.829 185 S HN 0.468 nan 8.310 nan 0.000 0.467 186 I N 1.070 121.519 120.570 -0.201 0.000 2.252 186 I HA -0.055 4.116 4.170 0.001 0.000 0.245 186 I C 2.740 178.694 176.117 -0.271 0.000 1.102 186 I CA 1.012 62.158 61.300 -0.257 0.000 1.385 186 I CB -1.007 36.725 38.000 -0.446 0.000 1.064 186 I HN 0.421 nan 8.210 nan 0.000 0.414 187 G N 0.287 108.892 108.800 -0.325 0.000 2.491 187 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 187 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 187 G C 1.405 176.120 174.900 -0.307 0.000 1.180 187 G CA 1.139 46.031 45.100 -0.347 0.000 0.774 187 G HN 0.456 nan 8.290 nan 0.000 0.562 188 H N -1.123 117.821 119.070 -0.210 0.000 2.352 188 H HA -0.087 4.469 4.556 0.001 0.000 0.299 188 H C 2.205 177.414 175.328 -0.198 0.000 1.097 188 H CA 1.248 57.181 56.048 -0.192 0.000 1.311 188 H CB -0.156 29.490 29.762 -0.193 0.000 1.377 188 H HN 0.391 nan 8.280 nan 0.000 0.504 189 F N 1.690 121.475 119.950 -0.275 0.000 2.146 189 F HA -0.115 4.413 4.527 0.001 0.000 0.298 189 F C 2.367 177.866 175.800 -0.502 0.000 1.096 189 F CA 0.982 58.762 58.000 -0.367 0.000 1.275 189 F CB -0.722 37.907 39.000 -0.618 0.000 1.008 189 F HN 0.090 nan 8.300 nan 0.000 0.480 190 A N 1.094 123.239 122.820 -1.125 0.000 1.858 190 A HA -0.173 4.147 4.320 0.001 0.000 0.216 190 A C 2.447 179.192 177.584 -1.399 0.000 1.190 190 A CA 1.817 52.652 52.037 -2.004 0.000 0.617 190 A CB -0.778 17.035 19.000 -1.979 0.000 0.827 190 A HN 0.458 nan 8.150 nan 0.000 0.443 191 R N -0.790 119.310 120.500 -0.666 0.000 2.062 191 R HA -0.050 4.291 4.340 0.001 0.000 0.231 191 R C 2.552 178.738 176.300 -0.189 0.000 1.136 191 R CA 1.129 57.058 56.100 -0.286 0.000 0.948 191 R CB -0.595 29.703 30.300 -0.003 0.000 0.845 191 R HN 0.503 nan 8.270 nan 0.000 0.430 192 A N 0.762 123.516 122.820 -0.110 0.000 1.954 192 A HA -0.289 4.032 4.320 0.001 0.000 0.222 192 A C 2.386 180.090 177.584 0.200 0.000 1.199 192 A CA 2.053 54.145 52.037 0.092 0.000 0.657 192 A CB -0.992 18.100 19.000 0.153 0.000 0.823 192 A HN 0.510 nan 8.150 nan 0.000 0.463 193 C N -2.402 116.846 119.300 -0.088 0.000 2.492 193 C HA 0.139 4.600 4.460 0.001 0.000 0.279 193 C C 2.323 177.386 174.990 0.122 0.000 1.335 193 C CA 0.324 59.362 59.018 0.033 0.000 1.734 193 C CB -1.430 26.157 27.740 -0.255 0.000 2.027 193 C HN 0.624 nan 8.230 nan 0.000 0.496 194 F N 1.695 121.554 119.950 -0.152 0.000 2.293 194 F HA -0.043 4.485 4.527 0.001 0.000 0.300 194 F C 2.403 178.203 175.800 -0.001 0.000 1.086 194 F CA 0.861 58.737 58.000 -0.206 0.000 1.375 194 F CB -0.963 37.396 39.000 -1.069 0.000 1.045 194 F HN 0.290 nan 8.300 nan 0.000 0.516 195 E N -0.699 119.601 120.200 0.166 0.000 2.016 195 E HA -0.230 4.121 4.350 0.001 0.000 0.190 195 E C 2.204 178.903 176.600 0.165 0.000 0.985 195 E CA 1.068 57.590 56.400 0.204 0.000 0.802 195 E CB -1.219 28.584 29.700 0.172 0.000 0.762 195 E HN 0.441 nan 8.360 nan 0.000 0.448 196 Y N 2.302 122.620 120.300 0.030 0.000 2.132 196 Y HA -0.308 4.242 4.550 0.001 0.000 0.280 196 Y C 2.473 178.385 175.900 0.022 0.000 1.193 196 Y CA 2.194 60.245 58.100 -0.081 0.000 1.157 196 Y CB -0.073 38.232 38.460 -0.258 0.000 0.966 196 Y HN -0.040 nan 8.280 nan 0.000 0.511 197 S N -0.096 115.785 115.700 0.302 0.000 2.387 197 S HA -0.113 4.358 4.470 0.001 0.000 0.226 197 S C 1.901 176.499 174.600 -0.003 0.000 1.026 197 S CA 1.308 59.639 58.200 0.217 0.000 0.972 197 S CB -0.366 63.068 63.200 0.389 0.000 0.814 197 S HN 0.404 nan 8.310 nan 0.000 0.477 198 L N 1.308 122.556 121.223 0.042 0.000 2.072 198 L HA -0.058 4.283 4.340 0.001 0.000 0.205 198 L C 2.290 179.134 176.870 -0.044 0.000 1.079 198 L CA 1.320 56.151 54.840 -0.016 0.000 0.752 198 L CB -0.490 41.651 42.059 0.137 0.000 0.906 198 L HN 0.223 nan 8.230 nan 0.000 0.436 199 D N -0.937 119.428 120.400 -0.058 0.000 2.310 199 D HA -0.167 4.474 4.640 0.001 0.000 0.212 199 D C 1.928 178.101 176.300 -0.212 0.000 0.965 199 D CA 0.894 54.819 54.000 -0.124 0.000 0.879 199 D CB 0.295 41.013 40.800 -0.137 0.000 0.921 199 D HN 0.176 nan 8.370 nan 0.000 0.510 200 Q N -0.192 119.455 119.800 -0.255 0.000 2.189 200 Q HA 0.132 4.473 4.340 0.001 0.000 0.223 200 Q C -0.116 175.808 176.000 -0.127 0.000 0.828 200 Q CA -0.021 55.638 55.803 -0.241 0.000 0.967 200 Q CB 0.600 29.111 28.738 -0.380 0.000 1.139 200 Q HN 0.280 nan 8.270 nan 0.000 0.497 201 K N 1.436 121.769 120.400 -0.111 0.000 3.278 201 K HA -0.188 4.133 4.320 0.001 0.000 0.270 201 K C -0.014 176.542 176.600 -0.073 0.000 0.955 201 K CA 0.532 56.758 56.287 -0.101 0.000 0.723 201 K CB -2.169 30.284 32.500 -0.079 0.000 1.382 201 K HN 0.387 nan 8.250 nan 0.000 0.461 202 I N -3.079 117.464 120.570 -0.044 0.000 2.603 202 I HA 0.438 4.609 4.170 0.001 0.000 0.300 202 I C 0.119 176.268 176.117 0.053 0.000 1.017 202 I CA -1.319 59.990 61.300 0.015 0.000 1.098 202 I CB 1.505 39.546 38.000 0.068 0.000 1.279 202 I HN -0.185 nan 8.210 nan 0.000 0.437 203 D N 2.810 123.268 120.400 0.097 0.000 2.390 203 D HA 0.074 4.715 4.640 0.001 0.000 0.236 203 D C -0.674 175.870 176.300 0.408 0.000 1.189 203 D CA 0.076 54.227 54.000 0.252 0.000 0.887 203 D CB 1.118 42.106 40.800 0.314 0.000 1.198 203 D HN 0.621 nan 8.370 nan 0.000 0.444 204 C N 2.939 122.641 119.300 0.670 0.000 2.345 204 C HA 0.535 4.996 4.460 0.001 0.000 0.323 204 C C -1.230 174.325 174.990 0.942 0.000 1.276 204 C CA -0.654 58.840 59.018 0.793 0.000 1.543 204 C CB -0.676 27.637 27.740 0.956 0.000 2.211 204 C HN 0.439 nan 8.230 nan 0.000 0.493 205 W N 5.357 126.907 121.300 0.418 0.000 2.587 205 W HA 0.634 5.294 4.660 0.001 0.000 0.324 205 W C -0.557 176.232 176.519 0.449 0.000 1.040 205 W CA -0.682 56.851 57.345 0.313 0.000 1.222 205 W CB 1.151 30.707 29.460 0.160 0.000 1.381 205 W HN 0.571 nan 8.180 nan 0.000 0.483 206 F N 1.869 121.970 119.950 0.252 0.000 2.588 206 F HA 0.855 5.383 4.527 0.001 0.000 0.314 206 F C -0.975 174.694 175.800 -0.219 0.000 1.069 206 F CA -1.657 56.427 58.000 0.139 0.000 0.931 206 F CB 1.641 40.710 39.000 0.115 0.000 1.260 206 F HN 0.407 nan 8.300 nan 0.000 0.465 207 A N 2.583 124.738 122.820 -1.108 0.000 2.540 207 A HA 0.695 5.016 4.320 0.001 0.000 0.297 207 A C -0.933 176.066 177.584 -0.974 0.000 1.056 207 A CA 0.023 51.441 52.037 -1.031 0.000 0.700 207 A CB 1.226 19.957 19.000 -0.448 0.000 1.280 207 A HN 1.119 nan 8.150 nan 0.000 0.398 208 T N -1.363 112.788 114.554 -0.672 0.000 2.669 208 T HA 0.716 5.067 4.350 0.001 0.000 0.283 208 T C -0.447 174.153 174.700 -0.166 0.000 1.019 208 T CA -0.608 61.283 62.100 -0.347 0.000 1.039 208 T CB 1.556 70.294 68.868 -0.216 0.000 1.374 208 T HN 0.561 nan 8.240 nan 0.000 0.523 209 K N 1.513 121.867 120.400 -0.076 0.000 2.655 209 K HA 0.246 4.567 4.320 0.001 0.000 0.213 209 K C 0.896 177.512 176.600 0.027 0.000 1.126 209 K CA -0.395 55.874 56.287 -0.030 0.000 1.076 209 K CB -0.410 32.066 32.500 -0.038 0.000 1.644 209 K HN 0.634 nan 8.250 nan 0.000 0.523 210 D N -0.443 120.001 120.400 0.073 0.000 2.347 210 D HA -0.142 4.499 4.640 0.001 0.000 0.215 210 D C 0.787 177.130 176.300 0.072 0.000 0.976 210 D CA 1.063 55.123 54.000 0.101 0.000 0.884 210 D CB 0.268 41.148 40.800 0.135 0.000 0.915 210 D HN 0.434 nan 8.370 nan 0.000 0.526 211 T N -1.171 113.414 114.554 0.052 0.000 2.985 211 T HA -0.020 4.331 4.350 0.001 0.000 0.266 211 T C 2.003 176.721 174.700 0.029 0.000 1.076 211 T CA 0.186 62.307 62.100 0.036 0.000 1.135 211 T CB 0.007 68.889 68.868 0.025 0.000 0.890 211 T HN 0.019 nan 8.240 nan 0.000 0.480 212 I N 1.188 121.773 120.570 0.025 0.000 2.628 212 I HA 0.195 4.365 4.170 0.001 0.000 0.255 212 I C 1.479 177.613 176.117 0.029 0.000 1.119 212 I CA 0.501 61.811 61.300 0.016 0.000 1.448 212 I CB -0.690 37.309 38.000 -0.002 0.000 1.133 212 I HN 0.338 nan 8.210 nan 0.000 0.438 213 S N 1.695 117.426 115.700 0.051 0.000 2.475 213 S HA 0.261 4.732 4.470 0.001 0.000 0.249 213 S C 0.861 175.533 174.600 0.120 0.000 1.298 213 S CA -0.603 57.647 58.200 0.085 0.000 1.125 213 S CB 0.132 63.389 63.200 0.096 0.000 1.054 213 S HN 0.158 nan 8.310 nan 0.000 0.484 214 K N 2.121 122.579 120.400 0.098 0.000 2.366 214 K HA 0.080 4.401 4.320 0.001 0.000 0.198 214 K C 1.671 178.337 176.600 0.110 0.000 1.044 214 K CA 0.760 57.101 56.287 0.090 0.000 0.973 214 K CB 0.182 32.720 32.500 0.063 0.000 0.767 214 K HN 0.589 nan 8.250 nan 0.000 0.475 215 Q N -1.442 118.444 119.800 0.144 0.000 2.391 215 Q HA 0.054 4.395 4.340 0.001 0.000 0.243 215 Q C 0.947 177.080 176.000 0.221 0.000 0.874 215 Q CA 0.197 56.093 55.803 0.155 0.000 0.950 215 Q CB 0.357 29.176 28.738 0.135 0.000 1.103 215 Q HN 0.252 nan 8.270 nan 0.000 0.544 216 Y N 1.359 121.745 120.300 0.144 0.000 2.226 216 Y HA -0.072 4.479 4.550 0.001 0.000 0.281 216 Y C 1.623 177.732 175.900 0.348 0.000 1.107 216 Y CA 1.310 59.541 58.100 0.218 0.000 1.109 216 Y CB 0.199 38.766 38.460 0.178 0.000 1.047 216 Y HN -0.038 nan 8.280 nan 0.000 0.494 217 D N 0.155 120.845 120.400 0.483 0.000 2.123 217 D HA -0.230 4.411 4.640 0.001 0.000 0.196 217 D C 1.977 178.472 176.300 0.326 0.000 0.992 217 D CA 1.568 55.774 54.000 0.343 0.000 0.833 217 D CB -0.346 40.556 40.800 0.169 0.000 0.954 217 D HN 0.448 nan 8.370 nan 0.000 0.455 218 Q N -0.208 119.734 119.800 0.236 0.000 2.170 218 Q HA -0.174 4.166 4.340 0.001 0.000 0.203 218 Q C 2.053 178.152 176.000 0.165 0.000 0.976 218 Q CA 0.990 56.891 55.803 0.163 0.000 0.858 218 Q CB 0.151 28.954 28.738 0.108 0.000 0.907 218 Q HN -0.051 nan 8.270 nan 0.000 0.433 219 R N 0.047 120.652 120.500 0.175 0.000 2.080 219 R HA -0.160 4.181 4.340 0.001 0.000 0.236 219 R C 1.708 178.100 176.300 0.152 0.000 1.137 219 R CA 1.907 58.070 56.100 0.105 0.000 0.943 219 R CB -0.968 29.336 30.300 0.006 0.000 0.846 219 R HN 0.287 nan 8.270 nan 0.000 0.431 220 F N 1.051 121.081 119.950 0.134 0.000 2.045 220 F HA -0.346 4.182 4.527 0.001 0.000 0.297 220 F C 2.465 178.463 175.800 0.329 0.000 1.114 220 F CA 2.382 60.550 58.000 0.281 0.000 1.207 220 F CB -0.558 38.685 39.000 0.405 0.000 0.964 220 F HN 0.160 nan 8.300 nan 0.000 0.486 221 K N 0.807 121.472 120.400 0.442 0.000 2.032 221 K HA -0.212 4.109 4.320 0.001 0.000 0.209 221 K C 2.018 178.665 176.600 0.079 0.000 1.048 221 K CA 1.984 58.336 56.287 0.107 0.000 0.927 221 K CB -0.469 31.883 32.500 -0.246 0.000 0.712 221 K HN 0.268 nan 8.250 nan 0.000 0.441 222 I N 1.041 121.664 120.570 0.087 0.000 2.127 222 I HA -0.303 3.868 4.170 0.001 0.000 0.241 222 I C 2.349 178.527 176.117 0.102 0.000 1.075 222 I CA 1.350 62.690 61.300 0.067 0.000 1.334 222 I CB -0.218 37.809 38.000 0.045 0.000 1.040 222 I HN 0.209 nan 8.210 nan 0.000 0.405 223 I N -0.198 120.445 120.570 0.121 0.000 2.208 223 I HA -0.314 3.856 4.170 0.001 0.000 0.245 223 I C 2.369 178.550 176.117 0.107 0.000 1.097 223 I CA 1.533 62.877 61.300 0.073 0.000 1.363 223 I CB -0.377 37.621 38.000 -0.003 0.000 1.051 223 I HN 0.062 nan 8.210 nan 0.000 0.413 224 F N 1.527 121.465 119.950 -0.020 0.000 2.069 224 F HA -0.266 4.261 4.527 0.001 0.000 0.298 224 F C 2.683 178.534 175.800 0.084 0.000 1.113 224 F CA 2.017 60.000 58.000 -0.028 0.000 1.214 224 F CB -0.774 38.223 39.000 -0.004 0.000 0.978 224 F HN 0.245 nan 8.300 nan 0.000 0.474 225 E N -0.221 120.157 120.200 0.296 0.000 2.204 225 E HA -0.185 4.165 4.350 0.001 0.000 0.194 225 E C 1.754 178.459 176.600 0.175 0.000 0.989 225 E CA 1.395 57.947 56.400 0.253 0.000 0.824 225 E CB -0.535 29.279 29.700 0.189 0.000 0.756 225 E HN 0.526 nan 8.360 nan 0.000 0.477 226 E N 1.047 121.314 120.200 0.112 0.000 2.016 226 E HA -0.066 4.285 4.350 0.001 0.000 0.190 226 E C 2.195 178.819 176.600 0.040 0.000 0.985 226 E CA 1.021 57.455 56.400 0.056 0.000 0.802 226 E CB -0.060 29.655 29.700 0.025 0.000 0.762 226 E HN 0.274 nan 8.360 nan 0.000 0.448 227 I N 0.609 121.207 120.570 0.047 0.000 2.335 227 I HA -0.257 3.913 4.170 0.001 0.000 0.251 227 I C 2.209 178.391 176.117 0.109 0.000 1.129 227 I CA 0.925 62.266 61.300 0.068 0.000 1.402 227 I CB -0.140 37.888 38.000 0.045 0.000 1.069 227 I HN 0.115 nan 8.210 nan 0.000 0.424 228 F N 1.464 121.341 119.950 -0.123 0.000 2.187 228 F HA -0.021 4.506 4.527 0.001 0.000 0.295 228 F C 2.477 178.142 175.800 -0.225 0.000 1.091 228 F CA 1.068 58.824 58.000 -0.406 0.000 1.308 228 F CB -0.284 38.253 39.000 -0.770 0.000 1.030 228 F HN -0.039 nan 8.300 nan 0.000 0.487 229 A N -0.039 122.721 122.820 -0.101 0.000 1.908 229 A HA -0.214 4.107 4.320 0.001 0.000 0.218 229 A C 1.988 179.451 177.584 -0.202 0.000 1.181 229 A CA 1.832 53.784 52.037 -0.142 0.000 0.627 229 A CB -0.647 18.351 19.000 -0.003 0.000 0.818 229 A HN 0.497 nan 8.150 nan 0.000 0.445 230 Q N -1.150 118.559 119.800 -0.152 0.000 2.408 230 Q HA 0.096 4.437 4.340 0.001 0.000 0.205 230 Q C 0.650 176.525 176.000 -0.208 0.000 0.919 230 Q CA 0.929 56.645 55.803 -0.145 0.000 0.932 230 Q CB 0.398 29.082 28.738 -0.089 0.000 1.058 230 Q HN 0.865 nan 8.270 nan 0.000 0.517 231 E N -2.111 117.915 120.200 -0.290 0.000 2.679 231 E HA 0.121 4.472 4.350 0.001 0.000 0.221 231 E C -0.108 176.005 176.600 -0.812 0.000 0.928 231 E CA 0.120 56.229 56.400 -0.484 0.000 1.296 231 E CB 0.794 30.212 29.700 -0.471 0.000 1.235 231 E HN 0.162 nan 8.360 nan 0.000 0.622 232 Y N -0.629 119.372 120.300 -0.498 0.000 2.617 232 Y HA 0.231 4.782 4.550 0.001 0.000 0.280 232 Y C 1.665 177.034 175.900 -0.885 0.000 1.005 232 Y CA -0.433 57.309 58.100 -0.597 0.000 1.194 232 Y CB 0.484 38.506 38.460 -0.730 0.000 1.405 232 Y HN -0.198 nan 8.280 nan 0.000 0.580 233 K N 1.490 121.231 120.400 -1.099 0.000 2.052 233 K HA -0.278 4.043 4.320 0.001 0.000 0.215 233 K C 1.263 177.697 176.600 -0.277 0.000 1.053 233 K CA 2.586 58.305 56.287 -0.947 0.000 0.934 233 K CB 0.019 32.169 32.500 -0.584 0.000 0.717 233 K HN 0.448 nan 8.250 nan 0.000 0.450 234 E N -0.272 119.812 120.200 -0.193 0.000 2.122 234 E HA -0.085 4.265 4.350 0.001 0.000 0.190 234 E C 1.765 178.378 176.600 0.022 0.000 0.977 234 E CA 0.638 57.003 56.400 -0.059 0.000 0.820 234 E CB 0.180 29.832 29.700 -0.079 0.000 0.770 234 E HN 0.255 nan 8.360 nan 0.000 0.462 235 K N -0.083 120.340 120.400 0.038 0.000 2.442 235 K HA -0.090 4.231 4.320 0.001 0.000 0.198 235 K C 1.295 178.070 176.600 0.291 0.000 1.044 235 K CA 0.719 57.094 56.287 0.146 0.000 0.948 235 K CB 0.074 32.681 32.500 0.178 0.000 0.762 235 K HN 0.067 nan 8.250 nan 0.000 0.472 236 F N 0.463 120.444 119.950 0.052 0.000 2.343 236 F HA 0.147 4.675 4.527 0.001 0.000 0.286 236 F C 2.369 178.239 175.800 0.117 0.000 1.057 236 F CA 0.214 58.297 58.000 0.139 0.000 1.365 236 F CB -0.577 38.587 39.000 0.273 0.000 1.114 236 F HN -0.104 nan 8.300 nan 0.000 0.545 237 A N 0.208 123.187 122.820 0.265 0.000 1.883 237 A HA -0.137 4.184 4.320 0.001 0.000 0.217 237 A C 2.376 180.015 177.584 0.093 0.000 1.186 237 A CA 2.060 54.191 52.037 0.157 0.000 0.624 237 A CB -1.413 17.658 19.000 0.117 0.000 0.822 237 A HN 0.305 nan 8.150 nan 0.000 0.444 238 A N -0.545 122.322 122.820 0.078 0.000 1.978 238 A HA 0.173 4.493 4.320 0.001 0.000 0.220 238 A C 2.206 179.809 177.584 0.030 0.000 1.170 238 A CA 1.953 54.017 52.037 0.046 0.000 0.636 238 A CB -0.692 18.331 19.000 0.038 0.000 0.810 238 A HN 1.176 nan 8.150 nan 0.000 0.448 239 A N -1.847 120.987 122.820 0.024 0.000 2.275 239 A HA 0.439 4.760 4.320 0.001 0.000 0.212 239 A C 1.673 179.237 177.584 -0.034 0.000 1.201 239 A CA 1.036 53.059 52.037 -0.023 0.000 0.843 239 A CB -0.928 18.030 19.000 -0.070 0.000 0.873 239 A HN 1.861 nan 8.150 nan 0.000 0.492 240 G N 0.008 108.809 108.800 0.002 0.000 2.179 240 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 240 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 240 G C 0.154 175.059 174.900 0.008 0.000 1.010 240 G CA 0.696 45.804 45.100 0.013 0.000 0.736 240 G HN 1.301 nan 8.290 nan 0.000 0.513 241 I N -4.000 116.555 120.570 -0.025 0.000 2.910 241 I HA 0.925 5.096 4.170 0.001 0.000 0.310 241 I C -0.191 176.042 176.117 0.193 0.000 1.043 241 I CA -1.482 59.792 61.300 -0.045 0.000 1.053 241 I CB 1.913 39.718 38.000 -0.325 0.000 1.242 241 I HN -0.011 nan 8.210 nan 0.000 0.452 242 E N 1.395 121.782 120.200 0.311 0.000 2.227 242 E HA 0.323 4.674 4.350 0.001 0.000 0.268 242 E C -1.931 175.061 176.600 0.654 0.000 0.907 242 E CA -0.824 55.871 56.400 0.491 0.000 0.786 242 E CB 2.726 32.602 29.700 0.293 0.000 1.191 242 E HN 0.566 nan 8.360 nan 0.000 0.411 243 Y N 3.008 123.473 120.300 0.277 0.000 2.341 243 Y HA 0.385 4.935 4.550 0.001 0.000 0.340 243 Y C -1.666 174.278 175.900 0.072 0.000 0.997 243 Y CA -1.236 56.859 58.100 -0.009 0.000 1.149 243 Y CB 0.339 38.148 38.460 -1.086 0.000 1.171 243 Y HN 0.419 nan 8.280 nan 0.000 0.494 244 F N 8.547 128.196 119.950 -0.503 0.000 2.444 244 F HA 0.455 4.983 4.527 0.001 0.000 0.342 244 F C -2.011 173.336 175.800 -0.755 0.000 1.121 244 F CA -1.170 56.420 58.000 -0.683 0.000 0.997 244 F CB 0.729 39.279 39.000 -0.750 0.000 1.130 244 F HN 0.519 nan 8.300 nan 0.000 0.454 245 Y N 5.273 124.734 120.300 -1.398 0.000 2.364 245 Y HA 0.598 5.149 4.550 0.002 0.000 0.340 245 Y C -0.351 174.831 175.900 -1.197 0.000 0.975 245 Y CA -0.126 57.374 58.100 -1.000 0.000 1.089 245 Y CB 1.706 39.876 38.460 -0.483 0.000 1.192 245 Y HN 0.825 nan 8.280 nan 0.000 0.454 246 T N 4.438 118.051 114.554 -1.568 0.000 2.626 246 T HA 0.490 4.841 4.350 0.001 0.000 0.299 246 T C -1.556 172.589 174.700 -0.925 0.000 1.181 246 T CA -0.758 60.736 62.100 -1.009 0.000 1.053 246 T CB 0.555 68.966 68.868 -0.762 0.000 1.566 246 T HN 0.585 nan 8.240 nan 0.000 0.486 247 L N 2.659 123.618 121.223 -0.441 0.000 2.349 247 L HA 0.381 4.721 4.340 0.001 0.000 0.275 247 L C 1.710 178.436 176.870 -0.240 0.000 1.115 247 L CA -0.452 54.213 54.840 -0.292 0.000 0.820 247 L CB 0.756 42.736 42.059 -0.132 0.000 1.135 247 L HN 0.694 nan 8.230 nan 0.000 0.445 248 I N 2.452 122.896 120.570 -0.210 0.000 2.143 248 I HA -0.368 3.803 4.170 0.001 0.000 0.245 248 I C 2.130 178.241 176.117 -0.011 0.000 1.068 248 I CA 2.156 63.398 61.300 -0.097 0.000 1.326 248 I CB -0.264 37.683 38.000 -0.088 0.000 1.028 248 I HN 0.891 nan 8.210 nan 0.000 0.412 249 D N -0.769 119.617 120.400 -0.024 0.000 2.144 249 D HA -0.242 4.399 4.640 0.001 0.000 0.200 249 D C 1.857 178.163 176.300 0.009 0.000 0.978 249 D CA 1.554 55.558 54.000 0.006 0.000 0.833 249 D CB -1.000 39.798 40.800 -0.002 0.000 0.961 249 D HN 0.512 nan 8.370 nan 0.000 0.470 250 D N 0.395 120.781 120.400 -0.023 0.000 2.097 250 D HA -0.161 4.480 4.640 0.001 0.000 0.195 250 D C 2.121 178.423 176.300 0.003 0.000 0.989 250 D CA 1.234 55.221 54.000 -0.020 0.000 0.827 250 D CB -0.217 40.551 40.800 -0.054 0.000 0.966 250 D HN 0.068 nan 8.370 nan 0.000 0.456 251 V N -0.386 119.521 119.914 -0.013 0.000 2.332 251 V HA -0.204 3.917 4.120 0.001 0.000 0.248 251 V C 2.332 178.456 176.094 0.050 0.000 1.055 251 V CA 1.599 63.919 62.300 0.034 0.000 1.038 251 V CB -0.116 31.724 31.823 0.029 0.000 0.651 251 V HN 0.197 nan 8.190 nan 0.000 0.450 252 V N -0.025 119.952 119.914 0.106 0.000 2.667 252 V HA -0.097 4.024 4.120 0.001 0.000 0.252 252 V C 2.614 178.762 176.094 0.090 0.000 1.065 252 V CA 1.474 63.858 62.300 0.140 0.000 1.083 252 V CB -0.945 31.025 31.823 0.244 0.000 0.692 252 V HN 0.591 nan 8.190 nan 0.000 0.468 253 A N 0.575 123.435 122.820 0.066 0.000 1.877 253 A HA -0.214 4.106 4.320 0.001 0.000 0.216 253 A C 2.402 180.020 177.584 0.056 0.000 1.186 253 A CA 1.772 53.837 52.037 0.047 0.000 0.620 253 A CB -0.456 18.562 19.000 0.030 0.000 0.822 253 A HN 0.491 nan 8.150 nan 0.000 0.443 254 R N -1.867 118.677 120.500 0.074 0.000 2.096 254 R HA -0.097 4.244 4.340 0.001 0.000 0.235 254 R C 2.092 178.482 176.300 0.149 0.000 1.127 254 R CA 1.573 57.744 56.100 0.119 0.000 0.968 254 R CB -0.361 30.031 30.300 0.154 0.000 0.861 254 R HN 0.473 nan 8.270 nan 0.000 0.440 255 M N 0.128 119.784 119.600 0.093 0.000 2.213 255 M HA -0.082 4.399 4.480 0.001 0.000 0.263 255 M C 1.663 178.126 176.300 0.271 0.000 1.062 255 M CA 1.551 56.881 55.300 0.050 0.000 1.105 255 M CB 0.069 32.578 32.600 -0.151 0.000 1.385 255 M HN 0.037 nan 8.290 nan 0.000 0.417 256 M N -0.930 118.759 119.600 0.150 0.000 2.492 256 M HA -0.047 4.433 4.480 0.001 0.000 0.262 256 M C 1.202 177.515 176.300 0.022 0.000 1.090 256 M CA 1.077 56.403 55.300 0.043 0.000 1.110 256 M CB -0.768 31.821 32.600 -0.018 0.000 1.407 256 M HN 0.079 nan 8.290 nan 0.000 0.470 257 K N -0.798 119.648 120.400 0.077 0.000 2.360 257 K HA 0.184 4.504 4.320 0.001 0.000 0.196 257 K C 0.875 177.536 176.600 0.101 0.000 1.049 257 K CA 0.141 56.465 56.287 0.061 0.000 1.049 257 K CB 0.129 32.653 32.500 0.040 0.000 0.881 257 K HN 0.181 nan 8.250 nan 0.000 0.542 258 T N 1.101 115.743 114.554 0.147 0.000 2.813 258 T HA 0.054 4.405 4.350 0.001 0.000 0.297 258 T C 0.984 175.775 174.700 0.151 0.000 1.036 258 T CA 0.108 62.269 62.100 0.100 0.000 1.044 258 T CB 0.934 69.775 68.868 -0.045 0.000 0.993 258 T HN 0.129 nan 8.240 nan 0.000 0.535 259 E N 0.994 121.226 120.200 0.052 0.000 2.478 259 E HA 0.263 4.614 4.350 0.001 0.000 0.194 259 E C 1.123 177.704 176.600 -0.032 0.000 1.045 259 E CA 0.241 56.676 56.400 0.060 0.000 0.868 259 E CB 0.045 29.765 29.700 0.032 0.000 0.885 259 E HN 0.958 nan 8.360 nan 0.000 0.505 260 G N 0.166 108.841 108.800 -0.207 0.000 2.615 260 G HA2 -0.132 3.829 3.960 0.001 0.000 0.218 260 G HA3 -0.132 3.829 3.960 0.001 0.000 0.218 260 G C 0.535 175.287 174.900 -0.246 0.000 1.339 260 G CA -0.410 44.480 45.100 -0.349 0.000 0.884 260 G HN 0.633 nan 8.290 nan 0.000 0.559 261 G N -1.683 106.997 108.800 -0.200 0.000 2.212 261 G HA2 0.225 4.185 3.960 0.001 0.000 0.255 261 G HA3 0.225 4.185 3.960 0.001 0.000 0.255 261 G C 0.331 175.145 174.900 -0.144 0.000 1.062 261 G CA 1.715 46.739 45.100 -0.126 0.000 0.815 261 G HN 2.366 nan 8.290 nan 0.000 0.497 262 M N -1.412 118.049 119.600 -0.231 0.000 2.727 262 M HA 0.903 5.384 4.480 0.001 0.000 0.300 262 M C -0.796 175.477 176.300 -0.044 0.000 1.246 262 M CA -1.897 53.285 55.300 -0.197 0.000 0.835 262 M CB 1.584 33.838 32.600 -0.578 0.000 1.755 262 M HN 0.450 nan 8.290 nan 0.000 0.473 263 L N 2.566 123.862 121.223 0.122 0.000 2.260 263 L HA 0.405 4.745 4.340 0.001 0.000 0.289 263 L C -1.478 175.593 176.870 0.336 0.000 1.057 263 L CA 0.218 55.209 54.840 0.252 0.000 0.811 263 L CB 0.608 42.892 42.059 0.374 0.000 1.184 263 L HN 0.694 nan 8.230 nan 0.000 0.429 264 W N 6.954 128.308 121.300 0.090 0.000 2.360 264 W HA 0.567 5.228 4.660 0.001 0.000 0.344 264 W C -0.243 176.412 176.519 0.227 0.000 1.025 264 W CA -1.490 55.948 57.345 0.156 0.000 1.480 264 W CB 0.351 29.848 29.460 0.061 0.000 1.350 264 W HN 0.762 nan 8.180 nan 0.000 0.382 265 A N 4.933 128.156 122.820 0.671 0.000 2.450 265 A HA 0.474 4.795 4.320 0.001 0.000 0.255 265 A C -0.620 177.336 177.584 0.620 0.000 1.096 265 A CA 0.146 52.516 52.037 0.554 0.000 0.778 265 A CB 0.152 19.424 19.000 0.454 0.000 1.031 265 A HN 0.579 nan 8.150 nan 0.000 0.494 266 C N 2.958 122.541 119.300 0.472 0.000 2.535 266 C HA 0.430 4.890 4.460 0.001 0.000 0.319 266 C C 0.527 175.635 174.990 0.197 0.000 1.171 266 C CA -0.921 58.200 59.018 0.172 0.000 1.394 266 C CB 1.422 29.012 27.740 -0.250 0.000 1.990 266 C HN 1.013 nan 8.230 nan 0.000 0.466 267 K N 1.709 122.194 120.400 0.142 0.000 2.286 267 K HA 0.002 4.323 4.320 0.001 0.000 0.256 267 K C 1.239 177.808 176.600 -0.050 0.000 0.999 267 K CA -0.065 56.222 56.287 0.001 0.000 0.908 267 K CB 0.446 32.862 32.500 -0.140 0.000 0.981 267 K HN 0.633 nan 8.250 nan 0.000 0.500 268 N N 0.976 119.664 118.700 -0.021 0.000 2.036 268 N HA -0.249 4.492 4.740 0.001 0.000 0.195 268 N C 1.687 177.272 175.510 0.125 0.000 1.037 268 N CA 1.740 54.777 53.050 -0.020 0.000 0.855 268 N CB -0.335 38.138 38.487 -0.023 0.000 1.033 268 N HN 0.589 nan 8.380 nan 0.000 0.423 269 Y N 1.570 121.951 120.300 0.135 0.000 2.181 269 Y HA -0.126 4.425 4.550 0.001 0.000 0.288 269 Y C 1.857 177.738 175.900 -0.032 0.000 1.146 269 Y CA 1.882 60.052 58.100 0.116 0.000 1.164 269 Y CB -0.433 37.948 38.460 -0.131 0.000 0.982 269 Y HN 0.121 nan 8.280 nan 0.000 0.515 270 D N -0.364 119.936 120.400 -0.166 0.000 2.117 270 D HA -0.161 4.480 4.640 0.001 0.000 0.197 270 D C 2.330 178.404 176.300 -0.377 0.000 0.987 270 D CA 1.518 55.330 54.000 -0.312 0.000 0.829 270 D CB -0.793 39.874 40.800 -0.222 0.000 0.961 270 D HN 0.549 nan 8.370 nan 0.000 0.460 271 G N 0.929 109.554 108.800 -0.291 0.000 2.442 271 G HA2 -0.302 3.659 3.960 0.001 0.000 0.219 271 G HA3 -0.302 3.659 3.960 0.001 0.000 0.219 271 G C 1.416 176.168 174.900 -0.248 0.000 1.141 271 G CA 1.110 46.033 45.100 -0.295 0.000 0.763 271 G HN 0.219 nan 8.290 nan 0.000 0.554 272 D N -0.047 120.230 120.400 -0.205 0.000 2.097 272 D HA -0.102 4.539 4.640 0.001 0.000 0.195 272 D C 2.610 178.798 176.300 -0.186 0.000 0.989 272 D CA 1.121 55.035 54.000 -0.143 0.000 0.827 272 D CB -0.191 40.600 40.800 -0.016 0.000 0.966 272 D HN 0.157 nan 8.370 nan 0.000 0.456 273 V N 0.337 120.059 119.914 -0.320 0.000 2.307 273 V HA -0.181 3.940 4.120 0.001 0.000 0.245 273 V C 2.407 178.387 176.094 -0.191 0.000 1.045 273 V CA 1.356 63.489 62.300 -0.277 0.000 1.024 273 V CB -0.405 31.176 31.823 -0.403 0.000 0.651 273 V HN 0.303 nan 8.190 nan 0.000 0.449 274 M N 0.825 120.258 119.600 -0.277 0.000 2.254 274 M HA -0.065 4.415 4.480 0.001 0.000 0.265 274 M C 2.500 178.725 176.300 -0.126 0.000 1.066 274 M CA 1.879 57.017 55.300 -0.270 0.000 1.123 274 M CB -1.510 30.624 32.600 -0.776 0.000 1.388 274 M HN 0.629 nan 8.290 nan 0.000 0.425 275 S N 0.095 115.713 115.700 -0.136 0.000 2.383 275 S HA -0.141 4.329 4.470 0.001 0.000 0.227 275 S C 1.508 176.127 174.600 0.032 0.000 1.026 275 S CA 1.377 59.556 58.200 -0.035 0.000 0.981 275 S CB -0.495 62.670 63.200 -0.058 0.000 0.818 275 S HN 0.319 nan 8.310 nan 0.000 0.472 276 D N 1.249 121.655 120.400 0.009 0.000 2.097 276 D HA -0.017 4.624 4.640 0.001 0.000 0.197 276 D C 1.945 178.290 176.300 0.075 0.000 0.984 276 D CA 1.081 55.106 54.000 0.041 0.000 0.826 276 D CB -0.372 40.439 40.800 0.019 0.000 0.973 276 D HN 0.280 nan 8.370 nan 0.000 0.460 277 M N 0.346 119.992 119.600 0.076 0.000 2.073 277 M HA -0.189 4.291 4.480 0.001 0.000 0.258 277 M C 1.951 178.393 176.300 0.236 0.000 1.070 277 M CA 1.350 56.730 55.300 0.133 0.000 1.103 277 M CB -0.177 32.517 32.600 0.157 0.000 1.321 277 M HN -0.064 nan 8.290 nan 0.000 0.405 278 V N 0.637 120.726 119.914 0.292 0.000 2.261 278 V HA -0.263 3.857 4.120 0.001 0.000 0.246 278 V C 2.683 179.031 176.094 0.424 0.000 1.047 278 V CA 1.921 64.476 62.300 0.425 0.000 1.015 278 V CB -1.433 30.585 31.823 0.325 0.000 0.642 278 V HN 0.642 nan 8.190 nan 0.000 0.446 279 A N -0.574 122.406 122.820 0.267 0.000 1.884 279 A HA -0.313 4.008 4.320 0.001 0.000 0.219 279 A C 2.580 180.289 177.584 0.209 0.000 1.197 279 A CA 2.772 54.939 52.037 0.217 0.000 0.637 279 A CB -0.966 18.113 19.000 0.132 0.000 0.827 279 A HN 0.513 nan 8.150 nan 0.000 0.450 280 S N -0.941 114.853 115.700 0.157 0.000 2.387 280 S HA 0.093 4.564 4.470 0.001 0.000 0.226 280 S C 2.132 176.783 174.600 0.086 0.000 1.026 280 S CA 1.329 59.587 58.200 0.097 0.000 0.972 280 S CB -0.459 62.776 63.200 0.058 0.000 0.814 280 S HN 0.841 nan 8.310 nan 0.000 0.477 281 A N 0.080 122.961 122.820 0.100 0.000 1.969 281 A HA 0.116 4.436 4.320 0.001 0.000 0.218 281 A C 1.827 179.418 177.584 0.011 0.000 1.169 281 A CA 1.037 53.047 52.037 -0.045 0.000 0.635 281 A CB -0.919 17.929 19.000 -0.254 0.000 0.810 281 A HN 0.633 nan 8.150 nan 0.000 0.445 282 F N -1.027 119.070 119.950 0.246 0.000 2.502 282 F HA 0.198 4.726 4.527 0.001 0.000 0.298 282 F C 1.926 177.784 175.800 0.097 0.000 1.111 282 F CA 1.029 59.155 58.000 0.209 0.000 1.445 282 F CB 0.399 39.517 39.000 0.196 0.000 1.081 282 F HN 0.437 nan 8.300 nan 0.000 0.558 283 G N -1.283 107.646 108.800 0.215 0.000 2.684 283 G HA2 0.182 4.143 3.960 0.001 0.000 0.107 283 G HA3 0.182 4.143 3.960 0.001 0.000 0.107 283 G C -0.453 174.489 174.900 0.069 0.000 1.201 283 G CA 0.109 45.283 45.100 0.122 0.000 1.113 283 G HN 0.359 nan 8.290 nan 0.000 0.356 284 S N -0.887 114.849 115.700 0.060 0.000 2.625 284 S HA 0.601 5.072 4.470 0.001 0.000 0.271 284 S C 0.820 175.435 174.600 0.024 0.000 1.161 284 S CA 0.025 58.237 58.200 0.020 0.000 0.820 284 S CB 1.101 64.283 63.200 -0.030 0.000 1.137 284 S HN 0.613 nan 8.310 nan 0.000 0.470 285 L N 1.030 122.254 121.223 0.002 0.000 2.127 285 L HA -0.046 4.295 4.340 0.001 0.000 0.211 285 L C 2.941 179.834 176.870 0.038 0.000 1.089 285 L CA 1.827 56.683 54.840 0.027 0.000 0.757 285 L CB -0.857 41.205 42.059 0.004 0.000 0.899 285 L HN 0.940 nan 8.230 nan 0.000 0.434 286 A N -0.851 121.922 122.820 -0.078 0.000 1.968 286 A HA -0.089 4.232 4.320 0.001 0.000 0.217 286 A C 1.582 179.175 177.584 0.015 0.000 1.169 286 A CA 0.784 52.784 52.037 -0.063 0.000 0.638 286 A CB -0.209 18.672 19.000 -0.199 0.000 0.812 286 A HN 0.250 nan 8.150 nan 0.000 0.446 287 M N 0.223 119.810 119.600 -0.021 0.000 3.705 287 M HA 0.332 4.813 4.480 0.001 0.000 0.191 287 M C -0.241 176.040 176.300 -0.032 0.000 1.570 287 M CA 0.770 56.041 55.300 -0.049 0.000 1.714 287 M CB -1.197 31.381 32.600 -0.037 0.000 1.148 287 M HN 0.571 nan 8.290 nan 0.000 0.547 288 M N 1.078 120.670 119.600 -0.013 0.000 2.284 288 M HA 0.344 4.825 4.480 0.001 0.000 0.281 288 M C -0.720 175.597 176.300 0.027 0.000 1.083 288 M CA -0.252 55.054 55.300 0.009 0.000 0.965 288 M CB 1.902 34.539 32.600 0.061 0.000 1.717 288 M HN 0.331 nan 8.290 nan 0.000 0.479 289 S N 2.586 118.307 115.700 0.035 0.000 2.601 289 S HA 0.694 5.165 4.470 0.001 0.000 0.271 289 S C -0.246 174.421 174.600 0.111 0.000 1.305 289 S CA -0.636 57.639 58.200 0.124 0.000 1.022 289 S CB 1.536 64.853 63.200 0.195 0.000 0.940 289 S HN 0.709 nan 8.310 nan 0.000 0.525 290 S N 1.010 116.784 115.700 0.124 0.000 2.706 290 S HA 0.435 4.906 4.470 0.001 0.000 0.270 290 S C -1.467 173.148 174.600 0.024 0.000 1.163 290 S CA -0.633 57.605 58.200 0.063 0.000 1.042 290 S CB 0.909 64.122 63.200 0.022 0.000 1.079 290 S HN 1.001 nan 8.310 nan 0.000 0.474 291 V N 6.653 126.555 119.914 -0.021 0.000 2.444 291 V HA 0.633 4.754 4.120 0.001 0.000 0.294 291 V C -0.740 175.296 176.094 -0.096 0.000 1.022 291 V CA -0.884 61.284 62.300 -0.219 0.000 0.850 291 V CB 1.451 32.978 31.823 -0.493 0.000 0.992 291 V HN 0.855 nan 8.190 nan 0.000 0.426 292 L N 8.276 129.422 121.223 -0.129 0.000 2.456 292 L HA 0.408 4.749 4.340 0.001 0.000 0.277 292 L C -0.237 176.562 176.870 -0.118 0.000 1.124 292 L CA 0.680 55.459 54.840 -0.101 0.000 0.880 292 L CB 1.016 43.021 42.059 -0.090 0.000 1.192 292 L HN 0.496 nan 8.230 nan 0.000 0.463 293 V N 5.423 125.282 119.914 -0.092 0.000 2.304 293 V HA 0.276 4.397 4.120 0.001 0.000 0.269 293 V C 0.690 176.613 176.094 -0.285 0.000 1.036 293 V CA -0.350 61.798 62.300 -0.252 0.000 0.840 293 V CB 0.771 32.633 31.823 0.065 0.000 1.036 293 V HN 0.898 nan 8.190 nan 0.000 0.466 294 S N 6.897 122.351 115.700 -0.410 0.000 2.579 294 S HA 0.230 4.701 4.470 0.001 0.000 0.275 294 S C -0.953 173.335 174.600 -0.521 0.000 1.345 294 S CA -0.819 57.138 58.200 -0.406 0.000 1.031 294 S CB 0.951 63.945 63.200 -0.344 0.000 0.892 294 S HN 0.683 nan 8.310 nan 0.000 0.529 295 P HA 0.070 nan 4.420 nan 0.000 0.249 295 P C 0.068 176.977 177.300 -0.651 0.000 1.241 295 P CA 0.415 63.071 63.100 -0.740 0.000 0.781 295 P CB -0.032 30.951 31.700 -1.195 0.000 1.088 296 Y N 0.488 120.461 120.300 -0.546 0.000 2.476 296 Y HA 0.367 4.918 4.550 0.001 0.000 0.283 296 Y C 1.804 177.351 175.900 -0.589 0.000 1.109 296 Y CA -0.099 57.635 58.100 -0.610 0.000 1.246 296 Y CB -0.411 37.628 38.460 -0.701 0.000 1.068 296 Y HN -0.084 nan 8.280 nan 0.000 0.552 297 G N -0.510 108.019 108.800 -0.453 0.000 2.675 297 G HA2 0.485 4.445 3.960 0.001 0.000 0.297 297 G HA3 0.485 4.445 3.960 0.001 0.000 0.297 297 G C -1.301 173.255 174.900 -0.573 0.000 1.399 297 G CA -0.423 44.320 45.100 -0.595 0.000 0.981 297 G HN 0.016 nan 8.290 nan 0.000 0.519 298 Y N 0.886 121.072 120.300 -0.191 0.000 2.418 298 Y HA 0.753 5.303 4.550 0.001 0.000 0.327 298 Y C -0.136 175.511 175.900 -0.422 0.000 1.309 298 Y CA -0.985 57.049 58.100 -0.110 0.000 1.423 298 Y CB 1.324 39.781 38.460 -0.004 0.000 1.423 298 Y HN 0.371 nan 8.280 nan 0.000 0.532 299 F N -0.124 119.971 119.950 0.242 0.000 2.565 299 F HA 0.384 4.912 4.527 0.001 0.000 0.313 299 F C -0.487 175.380 175.800 0.111 0.000 1.091 299 F CA -1.008 57.071 58.000 0.131 0.000 0.915 299 F CB 2.150 41.283 39.000 0.221 0.000 1.208 299 F HN 0.372 nan 8.300 nan 0.000 0.453 300 E N 2.825 123.113 120.200 0.147 0.000 2.281 300 E HA 0.270 4.620 4.350 0.001 0.000 0.266 300 E C -2.039 174.557 176.600 -0.007 0.000 0.893 300 E CA -0.559 55.902 56.400 0.102 0.000 0.798 300 E CB 1.350 31.069 29.700 0.031 0.000 1.245 300 E HN 0.627 nan 8.360 nan 0.000 0.410 301 Y N 2.712 123.058 120.300 0.078 0.000 2.328 301 Y HA 0.254 4.805 4.550 0.001 0.000 0.337 301 Y C 0.501 176.408 175.900 0.012 0.000 1.008 301 Y CA -0.227 57.908 58.100 0.058 0.000 1.129 301 Y CB 1.337 39.817 38.460 0.033 0.000 1.185 301 Y HN 0.484 nan 8.280 nan 0.000 0.476 302 E N 1.033 121.303 120.200 0.117 0.000 2.456 302 E HA 0.786 5.136 4.350 0.001 0.000 0.276 302 E C -0.181 176.448 176.600 0.049 0.000 0.981 302 E CA -0.937 55.498 56.400 0.060 0.000 0.814 302 E CB 1.360 31.059 29.700 -0.002 0.000 1.382 302 E HN 0.481 nan 8.360 nan 0.000 0.459 303 A N 1.086 123.899 122.820 -0.012 0.000 1.824 303 A HA 0.179 4.500 4.320 0.001 0.000 0.215 303 A C 1.785 179.290 177.584 -0.133 0.000 1.209 303 A CA 3.351 55.303 52.037 -0.141 0.000 0.614 303 A CB -1.396 17.371 19.000 -0.389 0.000 0.852 303 A HN 1.620 nan 8.150 nan 0.000 0.447 304 A N -3.144 119.591 122.820 -0.142 0.000 2.903 304 A HA -0.141 4.180 4.320 0.001 0.000 0.211 304 A C 0.848 178.412 177.584 -0.033 0.000 0.682 304 A CA 1.004 53.003 52.037 -0.064 0.000 1.715 304 A CB -2.530 16.469 19.000 -0.001 0.000 1.088 304 A HN 1.510 nan 8.150 nan 0.000 0.659 305 H N 0.478 119.562 119.070 0.023 0.000 2.437 305 H HA 0.603 5.161 4.556 0.002 0.000 0.338 305 H C 0.860 176.198 175.328 0.017 0.000 1.495 305 H CA -0.005 56.053 56.048 0.017 0.000 1.453 305 H CB 0.380 30.149 29.762 0.013 0.000 1.707 305 H HN 0.832 nan 8.280 nan 0.000 0.655 306 G N -0.494 108.455 108.800 0.249 0.000 2.557 306 G HA2 0.305 4.266 3.960 0.001 0.000 0.292 306 G HA3 0.305 4.266 3.960 0.001 0.000 0.292 306 G C -0.246 174.761 174.900 0.180 0.000 1.237 306 G CA -0.192 44.992 45.100 0.140 0.000 0.978 306 G HN 0.849 nan 8.290 nan 0.000 0.498 307 T N -2.355 112.243 114.554 0.073 0.000 2.901 307 T HA 0.206 4.557 4.350 0.001 0.000 0.301 307 T C 0.318 175.045 174.700 0.045 0.000 1.012 307 T CA -0.513 61.612 62.100 0.043 0.000 1.135 307 T CB 1.541 70.386 68.868 -0.038 0.000 0.936 307 T HN 0.695 nan 8.240 nan 0.000 0.539 308 V N 4.756 124.695 119.914 0.041 0.000 2.223 308 V HA 0.173 4.294 4.120 0.001 0.000 0.249 308 V C 0.797 176.916 176.094 0.042 0.000 1.233 308 V CA -0.453 61.861 62.300 0.024 0.000 1.131 308 V CB -0.668 31.113 31.823 -0.070 0.000 1.298 308 V HN 1.051 nan 8.190 nan 0.000 0.498 309 Q N 4.038 123.836 119.800 -0.004 0.000 2.540 309 Q HA 0.111 4.452 4.340 0.001 0.000 0.256 309 Q C 1.147 177.098 176.000 -0.082 0.000 1.084 309 Q CA 0.788 56.536 55.803 -0.090 0.000 0.956 309 Q CB 0.361 29.077 28.738 -0.037 0.000 1.303 309 Q HN 0.783 nan 8.270 nan 0.000 0.509 310 R N -0.681 119.663 120.500 -0.261 0.000 3.872 310 R HA -0.292 4.049 4.340 0.001 0.000 0.377 310 R C 1.505 177.789 176.300 -0.027 0.000 0.628 310 R CA 1.737 57.787 56.100 -0.082 0.000 1.612 310 R CB -1.419 28.907 30.300 0.043 0.000 2.008 310 R HN 0.768 nan 8.270 nan 0.000 0.414 311 H N -1.066 117.968 119.070 -0.059 0.000 2.582 311 H HA 0.048 4.605 4.556 0.002 0.000 0.269 311 H C 1.482 176.853 175.328 0.072 0.000 0.962 311 H CA 1.166 57.225 56.048 0.019 0.000 1.230 311 H CB 0.226 30.003 29.762 0.025 0.000 1.445 311 H HN 0.277 nan 8.280 nan 0.000 0.528 312 Y N 1.833 122.112 120.300 -0.034 0.000 2.109 312 Y HA -0.178 4.373 4.550 0.002 0.000 0.285 312 Y C 0.134 176.093 175.900 0.100 0.000 1.131 312 Y CA 0.926 59.017 58.100 -0.015 0.000 1.121 312 Y CB -0.713 37.668 38.460 -0.131 0.000 0.987 312 Y HN -0.029 nan 8.280 nan 0.000 0.495 313 Y N 1.826 122.117 120.300 -0.015 0.000 2.496 313 Y HA 0.343 4.893 4.550 0.000 0.000 0.334 313 Y C 1.113 177.000 175.900 -0.021 0.000 1.080 313 Y CA 0.012 58.060 58.100 -0.086 0.000 1.355 313 Y CB 0.400 38.833 38.460 -0.045 0.000 1.193 313 Y HN 0.383 nan 8.280 nan 0.000 0.523 314 Q N 0.259 120.102 119.800 0.072 0.000 7.698 314 Q HA -0.238 4.102 4.340 0.001 0.000 0.358 314 Q C 1.037 177.051 176.000 0.023 0.000 0.943 314 Q CA 0.944 56.750 55.803 0.005 0.000 0.576 314 Q CB -1.072 27.624 28.738 -0.071 0.000 0.226 314 Q HN 0.948 nan 8.270 nan 0.000 0.922 315 H N 0.783 119.834 119.070 -0.032 0.000 2.465 315 H HA 0.252 4.808 4.556 0.001 0.000 0.289 315 H C 1.296 176.594 175.328 -0.049 0.000 1.022 315 H CA 0.946 56.987 56.048 -0.010 0.000 1.340 315 H CB 0.236 30.026 29.762 0.047 0.000 1.437 315 H HN 0.160 nan 8.280 nan 0.000 0.539 316 L N 1.099 122.257 121.223 -0.109 0.000 2.855 316 L HA 0.091 4.431 4.340 0.001 0.000 0.257 316 L C -0.140 176.663 176.870 -0.113 0.000 1.206 316 L CA 0.467 55.217 54.840 -0.150 0.000 1.042 316 L CB -0.509 41.472 42.059 -0.129 0.000 1.321 316 L HN 0.225 nan 8.230 nan 0.000 0.417 317 K N -0.616 119.707 120.400 -0.129 0.000 2.545 317 K HA 0.281 4.602 4.320 0.001 0.000 0.291 317 K C 0.388 176.935 176.600 -0.089 0.000 1.093 317 K CA 0.238 56.469 56.287 -0.094 0.000 1.012 317 K CB 0.765 33.233 32.500 -0.053 0.000 1.354 317 K HN 0.050 nan 8.250 nan 0.000 0.460 318 G N 2.998 111.743 108.800 -0.093 0.000 2.196 318 G HA2 -0.330 3.631 3.960 0.001 0.000 0.268 318 G HA3 -0.330 3.631 3.960 0.001 0.000 0.268 318 G C -0.335 174.543 174.900 -0.036 0.000 0.975 318 G CA 0.821 45.888 45.100 -0.055 0.000 0.648 318 G HN 0.825 nan 8.290 nan 0.000 0.538 319 E N -1.757 118.410 120.200 -0.056 0.000 2.252 319 E HA -0.209 4.141 4.350 0.001 0.000 0.199 319 E C 0.674 177.317 176.600 0.072 0.000 1.352 319 E CA 1.129 57.554 56.400 0.043 0.000 0.682 319 E CB -1.244 28.500 29.700 0.073 0.000 1.142 319 E HN 0.807 nan 8.360 nan 0.000 0.367 320 R N 0.961 121.488 120.500 0.045 0.000 3.688 320 R HA 0.121 4.461 4.340 0.001 0.000 0.194 320 R C -0.276 176.060 176.300 0.060 0.000 1.677 320 R CA 0.207 56.323 56.100 0.027 0.000 1.351 320 R CB 0.041 30.322 30.300 -0.031 0.000 1.338 320 R HN 0.080 nan 8.270 nan 0.000 0.731 321 T N -0.288 114.344 114.554 0.130 0.000 3.262 321 T HA 0.097 4.448 4.350 0.001 0.000 0.374 321 T C 0.168 174.978 174.700 0.183 0.000 1.504 321 T CA -0.343 61.878 62.100 0.202 0.000 1.158 321 T CB 1.052 70.050 68.868 0.216 0.000 1.157 321 T HN 0.058 nan 8.240 nan 0.000 0.644 322 S N 2.971 118.803 115.700 0.221 0.000 3.315 322 S HA 0.325 4.796 4.470 0.001 0.000 0.195 322 S C 0.227 174.886 174.600 0.098 0.000 1.394 322 S CA -0.544 57.740 58.200 0.139 0.000 0.983 322 S CB -0.266 62.992 63.200 0.096 0.000 1.370 322 S HN 0.599 nan 8.310 nan 0.000 0.491 323 T N 3.323 117.891 114.554 0.024 0.000 2.795 323 T HA 0.287 4.637 4.350 0.001 0.000 0.282 323 T C 0.019 174.634 174.700 -0.141 0.000 0.980 323 T CA -0.681 61.321 62.100 -0.162 0.000 1.012 323 T CB 0.795 69.564 68.868 -0.165 0.000 0.936 323 T HN 0.357 nan 8.240 nan 0.000 0.457 324 N N 4.390 122.970 118.700 -0.201 0.000 2.402 324 N HA 0.169 4.910 4.740 0.001 0.000 0.252 324 N C -1.510 173.933 175.510 -0.111 0.000 1.118 324 N CA -2.047 50.873 53.050 -0.216 0.000 0.945 324 N CB 1.158 39.507 38.487 -0.230 0.000 1.147 324 N HN 0.307 nan 8.380 nan 0.000 0.495 325 P HA 0.028 nan 4.420 nan 0.000 0.255 325 P C 1.088 178.471 177.300 0.139 0.000 1.248 325 P CA 0.082 63.234 63.100 0.087 0.000 0.807 325 P CB 0.527 32.303 31.700 0.128 0.000 1.150 326 V N 0.892 120.863 119.914 0.095 0.000 2.546 326 V HA -0.256 3.865 4.120 0.001 0.000 0.254 326 V C 2.676 178.879 176.094 0.181 0.000 1.076 326 V CA 2.281 64.675 62.300 0.156 0.000 1.087 326 V CB -1.417 30.432 31.823 0.044 0.000 0.674 326 V HN 0.177 nan 8.190 nan 0.000 0.470 327 A N -0.278 122.644 122.820 0.171 0.000 1.903 327 A HA 0.005 4.326 4.320 0.001 0.000 0.213 327 A C 2.137 179.854 177.584 0.223 0.000 1.185 327 A CA 1.091 53.247 52.037 0.199 0.000 0.628 327 A CB -0.375 18.789 19.000 0.272 0.000 0.830 327 A HN 0.484 nan 8.150 nan 0.000 0.446 328 L N -0.311 121.048 121.223 0.226 0.000 2.079 328 L HA -0.210 4.131 4.340 0.001 0.000 0.210 328 L C 2.402 179.401 176.870 0.215 0.000 1.081 328 L CA 1.283 56.239 54.840 0.192 0.000 0.752 328 L CB -0.639 41.513 42.059 0.155 0.000 0.896 328 L HN 0.366 nan 8.230 nan 0.000 0.433 329 I N -1.644 119.065 120.570 0.232 0.000 2.163 329 I HA -0.290 3.880 4.170 0.001 0.000 0.240 329 I C 2.177 178.460 176.117 0.277 0.000 1.081 329 I CA 1.361 62.804 61.300 0.237 0.000 1.353 329 I CB -0.304 37.825 38.000 0.214 0.000 1.054 329 I HN 0.099 nan 8.210 nan 0.000 0.407 330 Y N 0.901 121.271 120.300 0.117 0.000 2.639 330 Y HA -0.055 4.496 4.550 0.001 0.000 0.297 330 Y C 2.349 178.316 175.900 0.112 0.000 1.151 330 Y CA 0.630 58.790 58.100 0.100 0.000 1.335 330 Y CB -0.509 38.008 38.460 0.095 0.000 0.994 330 Y HN 0.124 nan 8.280 nan 0.000 0.548 331 A N -1.100 121.866 122.820 0.243 0.000 1.874 331 A HA -0.132 4.189 4.320 0.001 0.000 0.214 331 A C 1.860 179.426 177.584 -0.030 0.000 1.189 331 A CA 1.033 53.153 52.037 0.139 0.000 0.615 331 A CB -1.057 17.991 19.000 0.080 0.000 0.830 331 A HN 0.581 nan 8.150 nan 0.000 0.443 332 W N 0.644 121.933 121.300 -0.018 0.000 2.332 332 W HA -0.218 4.443 4.660 0.001 0.000 0.321 332 W C 3.014 179.451 176.519 -0.138 0.000 1.219 332 W CA 2.454 59.748 57.345 -0.085 0.000 1.277 332 W CB -0.877 28.507 29.460 -0.125 0.000 1.161 332 W HN 0.447 nan 8.180 nan 0.000 0.476 333 T N -2.177 112.421 114.554 0.074 0.000 2.833 333 T HA -0.066 4.285 4.350 0.001 0.000 0.269 333 T C 1.898 176.483 174.700 -0.191 0.000 1.054 333 T CA 1.593 63.630 62.100 -0.105 0.000 1.135 333 T CB -0.938 67.751 68.868 -0.299 0.000 0.869 333 T HN 0.175 nan 8.240 nan 0.000 0.466 334 G N 0.825 109.499 108.800 -0.210 0.000 2.394 334 G HA2 0.175 4.136 3.960 0.001 0.000 0.215 334 G HA3 0.175 4.136 3.960 0.001 0.000 0.215 334 G C 1.926 176.160 174.900 -1.111 0.000 1.165 334 G CA 0.664 45.511 45.100 -0.422 0.000 0.784 334 G HN 0.735 nan 8.290 nan 0.000 0.535 335 A N 0.242 122.490 122.820 -0.954 0.000 1.929 335 A HA 0.222 4.543 4.320 0.001 0.000 0.216 335 A C 2.371 179.741 177.584 -0.356 0.000 1.176 335 A CA 1.025 52.584 52.037 -0.796 0.000 0.628 335 A CB -0.271 18.526 19.000 -0.338 0.000 0.816 335 A HN 0.331 nan 8.150 nan 0.000 0.444 336 L N -1.512 119.609 121.223 -0.171 0.000 2.162 336 L HA 0.049 4.389 4.340 0.001 0.000 0.205 336 L C 2.517 179.332 176.870 -0.093 0.000 1.086 336 L CA 0.996 55.808 54.840 -0.046 0.000 0.778 336 L CB -0.293 41.813 42.059 0.079 0.000 0.928 336 L HN 0.323 nan 8.230 nan 0.000 0.446 337 R N 0.112 120.523 120.500 -0.148 0.000 2.261 337 R HA -0.230 4.110 4.340 0.001 0.000 0.236 337 R C 1.957 178.158 176.300 -0.165 0.000 1.141 337 R CA 1.375 57.390 56.100 -0.141 0.000 1.001 337 R CB 0.109 30.309 30.300 -0.167 0.000 0.866 337 R HN 0.098 nan 8.270 nan 0.000 0.468 338 K N -1.000 119.257 120.400 -0.238 0.000 2.380 338 K HA 0.069 4.390 4.320 0.001 0.000 0.200 338 K C 1.714 178.234 176.600 -0.134 0.000 1.201 338 K CA 0.225 56.373 56.287 -0.231 0.000 0.916 338 K CB 0.047 32.335 32.500 -0.355 0.000 1.187 338 K HN -0.133 nan 8.250 nan 0.000 0.498 339 R N 0.394 120.833 120.500 -0.101 0.000 2.117 339 R HA -0.034 4.306 4.340 0.001 0.000 0.243 339 R C 1.747 178.046 176.300 -0.003 0.000 1.143 339 R CA 2.323 58.415 56.100 -0.014 0.000 0.968 339 R CB -1.067 29.241 30.300 0.012 0.000 0.863 339 R HN 0.324 nan 8.270 nan 0.000 0.444 340 G N -1.070 107.719 108.800 -0.019 0.000 2.939 340 G HA2 -0.063 3.897 3.960 0.001 0.000 0.210 340 G HA3 -0.063 3.897 3.960 0.001 0.000 0.210 340 G C 1.077 175.967 174.900 -0.016 0.000 1.160 340 G CA -0.012 45.082 45.100 -0.009 0.000 0.770 340 G HN 0.410 nan 8.290 nan 0.000 0.543 341 E N -0.457 119.720 120.200 -0.038 0.000 2.285 341 E HA 0.120 4.470 4.350 0.001 0.000 0.194 341 E C 2.077 178.668 176.600 -0.015 0.000 0.997 341 E CA 0.244 56.622 56.400 -0.037 0.000 0.845 341 E CB 0.086 29.744 29.700 -0.071 0.000 0.782 341 E HN 0.407 nan 8.360 nan 0.000 0.491 342 L N 0.024 121.245 121.223 -0.003 0.000 2.425 342 L HA 0.039 4.380 4.340 0.001 0.000 0.215 342 L C 1.076 177.968 176.870 0.038 0.000 1.065 342 L CA 0.156 55.014 54.840 0.029 0.000 0.842 342 L CB 0.320 42.413 42.059 0.057 0.000 1.033 342 L HN -0.125 nan 8.230 nan 0.000 0.474 343 D N 0.656 121.075 120.400 0.031 0.000 2.355 343 D HA 0.074 4.715 4.640 0.001 0.000 0.253 343 D C 1.624 177.937 176.300 0.022 0.000 1.187 343 D CA 0.969 54.989 54.000 0.032 0.000 0.900 343 D CB 0.133 40.951 40.800 0.030 0.000 0.915 343 D HN 0.382 nan 8.370 nan 0.000 0.516 344 G N 0.612 109.423 108.800 0.018 0.000 2.674 344 G HA2 -0.368 3.593 3.960 0.001 0.000 0.236 344 G HA3 -0.368 3.593 3.960 0.001 0.000 0.236 344 G C 0.839 175.743 174.900 0.008 0.000 1.178 344 G CA 0.793 45.901 45.100 0.014 0.000 0.721 344 G HN 0.506 nan 8.290 nan 0.000 0.515 345 T N 1.061 115.619 114.554 0.007 0.000 2.736 345 T HA 0.457 4.808 4.350 0.001 0.000 0.275 345 T C -1.132 173.570 174.700 0.003 0.000 0.962 345 T CA -0.232 61.870 62.100 0.004 0.000 1.214 345 T CB 1.256 70.125 68.868 0.002 0.000 0.904 345 T HN 0.256 nan 8.240 nan 0.000 0.529 346 P HA 0.040 nan 4.420 nan 0.000 0.247 346 P C 0.781 178.088 177.300 0.012 0.000 1.225 346 P CA 0.322 63.425 63.100 0.005 0.000 0.768 346 P CB -0.006 31.696 31.700 0.003 0.000 1.020 347 D N -0.896 119.511 120.400 0.012 0.000 2.434 347 D HA 0.016 4.657 4.640 0.001 0.000 0.232 347 D C 0.866 177.182 176.300 0.026 0.000 1.166 347 D CA -0.074 53.937 54.000 0.018 0.000 0.830 347 D CB 0.023 40.828 40.800 0.008 0.000 0.960 347 D HN 0.078 nan 8.370 nan 0.000 0.497 348 L N -0.640 120.605 121.223 0.038 0.000 3.066 348 L HA 0.206 4.547 4.340 0.001 0.000 0.272 348 L C 1.758 178.675 176.870 0.078 0.000 1.101 348 L CA 0.348 55.227 54.840 0.064 0.000 1.022 348 L CB -0.126 41.947 42.059 0.023 0.000 1.600 348 L HN 0.068 nan 8.230 nan 0.000 0.559 349 C N 0.165 119.483 119.300 0.029 0.000 2.440 349 C HA 0.039 4.500 4.460 0.001 0.000 0.278 349 C C 2.767 177.758 174.990 0.002 0.000 1.295 349 C CA 0.954 59.972 59.018 0.001 0.000 1.738 349 C CB -1.211 26.521 27.740 -0.014 0.000 1.987 349 C HN 0.577 nan 8.230 nan 0.000 0.492 350 A N -0.820 122.017 122.820 0.028 0.000 2.072 350 A HA 0.047 4.368 4.320 0.001 0.000 0.216 350 A C 1.791 179.396 177.584 0.036 0.000 1.156 350 A CA 0.703 52.751 52.037 0.018 0.000 0.701 350 A CB -0.555 18.460 19.000 0.025 0.000 0.816 350 A HN 0.546 nan 8.150 nan 0.000 0.458 351 F N -0.079 119.835 119.950 -0.061 0.000 2.118 351 F HA -0.121 4.407 4.527 0.001 0.000 0.293 351 F C 2.373 178.107 175.800 -0.110 0.000 1.102 351 F CA 1.513 59.466 58.000 -0.079 0.000 1.247 351 F CB -0.665 38.294 39.000 -0.068 0.000 1.017 351 F HN 0.250 nan 8.300 nan 0.000 0.475 352 C N 0.986 120.245 119.300 -0.069 0.000 2.413 352 C HA -0.234 4.226 4.460 0.001 0.000 0.277 352 C C 2.331 177.143 174.990 -0.298 0.000 1.228 352 C CA 1.755 60.646 59.018 -0.212 0.000 1.731 352 C CB -1.302 26.396 27.740 -0.070 0.000 2.042 352 C HN 0.527 nan 8.230 nan 0.000 0.468 353 D N 0.053 120.339 120.400 -0.190 0.000 2.346 353 D HA -0.136 4.505 4.640 0.001 0.000 0.202 353 D C 2.161 178.330 176.300 -0.219 0.000 1.007 353 D CA 1.630 55.529 54.000 -0.169 0.000 0.923 353 D CB -0.008 40.729 40.800 -0.104 0.000 0.891 353 D HN 0.464 nan 8.370 nan 0.000 0.460 354 S N -1.325 114.174 115.700 -0.336 0.000 2.517 354 S HA 0.087 4.558 4.470 0.001 0.000 0.228 354 S C 1.485 175.817 174.600 -0.445 0.000 1.060 354 S CA -0.377 57.603 58.200 -0.367 0.000 0.937 354 S CB -0.034 62.930 63.200 -0.393 0.000 0.840 354 S HN 0.147 nan 8.310 nan 0.000 0.546 355 L N 3.213 124.024 121.223 -0.686 0.000 2.189 355 L HA -0.152 4.189 4.340 0.001 0.000 0.214 355 L C 2.060 178.714 176.870 -0.359 0.000 1.097 355 L CA 1.983 56.477 54.840 -0.577 0.000 0.764 355 L CB -0.739 40.936 42.059 -0.640 0.000 0.900 355 L HN 0.506 nan 8.230 nan 0.000 0.436 356 E N -0.935 119.035 120.200 -0.384 0.000 2.030 356 E HA -0.087 4.263 4.350 0.001 0.000 0.189 356 E C 2.096 178.635 176.600 -0.101 0.000 0.974 356 E CA 0.835 57.032 56.400 -0.338 0.000 0.807 356 E CB -0.790 28.434 29.700 -0.792 0.000 0.771 356 E HN 0.344 nan 8.360 nan 0.000 0.451 357 A N 1.393 124.138 122.820 -0.126 0.000 2.042 357 A HA -0.174 4.147 4.320 0.001 0.000 0.222 357 A C 2.227 179.782 177.584 -0.048 0.000 1.167 357 A CA 1.480 53.483 52.037 -0.057 0.000 0.649 357 A CB -0.790 18.162 19.000 -0.080 0.000 0.809 357 A HN 0.343 nan 8.150 nan 0.000 0.457 358 I N -1.076 119.434 120.570 -0.100 0.000 2.233 358 I HA -0.179 3.992 4.170 0.001 0.000 0.243 358 I C 2.603 178.682 176.117 -0.063 0.000 1.093 358 I CA 1.602 62.840 61.300 -0.103 0.000 1.380 358 I CB -0.564 37.333 38.000 -0.172 0.000 1.067 358 I HN 0.249 nan 8.210 nan 0.000 0.413 359 T N 1.582 116.117 114.554 -0.032 0.000 2.653 359 T HA -0.192 4.159 4.350 0.001 0.000 0.268 359 T C 1.892 176.679 174.700 0.146 0.000 1.035 359 T CA 1.436 63.578 62.100 0.069 0.000 1.154 359 T CB -0.185 68.815 68.868 0.220 0.000 0.862 359 T HN 0.099 nan 8.240 nan 0.000 0.441 360 I N 1.230 121.882 120.570 0.136 0.000 2.072 360 I HA -0.120 4.051 4.170 0.001 0.000 0.235 360 I C 2.550 178.720 176.117 0.088 0.000 1.058 360 I CA 1.455 62.827 61.300 0.119 0.000 1.320 360 I CB -1.513 36.551 38.000 0.106 0.000 1.047 360 I HN 0.291 nan 8.210 nan 0.000 0.397 361 E N 0.036 120.266 120.200 0.050 0.000 2.169 361 E HA -0.310 4.041 4.350 0.001 0.000 0.202 361 E C 2.370 179.007 176.600 0.061 0.000 1.016 361 E CA 2.179 58.603 56.400 0.039 0.000 0.817 361 E CB -0.261 29.442 29.700 0.005 0.000 0.736 361 E HN 0.594 nan 8.360 nan 0.000 0.462 362 C N 0.125 119.454 119.300 0.049 0.000 2.440 362 C HA -0.184 4.277 4.460 0.001 0.000 0.282 362 C C 2.461 177.572 174.990 0.201 0.000 1.223 362 C CA 1.183 60.245 59.018 0.074 0.000 1.744 362 C CB -1.066 26.636 27.740 -0.063 0.000 2.061 362 C HN 0.447 nan 8.230 nan 0.000 0.456 363 I N 0.977 121.690 120.570 0.238 0.000 2.185 363 I HA -0.251 3.920 4.170 0.001 0.000 0.246 363 I C 2.579 178.781 176.117 0.141 0.000 1.088 363 I CA 2.214 63.651 61.300 0.229 0.000 1.347 363 I CB -0.697 37.423 38.000 0.201 0.000 1.041 363 I HN 0.533 nan 8.210 nan 0.000 0.415 364 E N 0.189 120.457 120.200 0.114 0.000 2.265 364 E HA -0.176 4.175 4.350 0.001 0.000 0.196 364 E C 2.047 178.696 176.600 0.082 0.000 0.996 364 E CA 1.490 57.938 56.400 0.081 0.000 0.832 364 E CB -0.095 29.643 29.700 0.065 0.000 0.756 364 E HN 0.587 nan 8.360 nan 0.000 0.491 365 S N -1.263 114.512 115.700 0.126 0.000 2.556 365 S HA 0.247 4.717 4.470 0.001 0.000 0.216 365 S C 1.353 176.018 174.600 0.108 0.000 0.970 365 S CA 0.301 58.593 58.200 0.153 0.000 0.912 365 S CB 0.959 64.288 63.200 0.215 0.000 0.790 365 S HN 0.278 nan 8.310 nan 0.000 0.504 366 G N 0.145 108.974 108.800 0.049 0.000 2.143 366 G HA2 -0.158 3.803 3.960 0.001 0.000 0.175 366 G HA3 -0.158 3.803 3.960 0.001 0.000 0.175 366 G C -0.471 174.205 174.900 -0.373 0.000 1.004 366 G CA -0.279 44.717 45.100 -0.173 0.000 0.671 366 G HN 0.501 nan 8.290 nan 0.000 0.512 367 Y N 0.705 121.065 120.300 0.100 0.000 2.345 367 Y HA 0.782 5.333 4.550 0.002 0.000 0.331 367 Y C 0.636 176.712 175.900 0.293 0.000 0.959 367 Y CA -0.596 57.590 58.100 0.144 0.000 1.204 367 Y CB 1.205 39.725 38.460 0.099 0.000 1.135 367 Y HN 0.504 nan 8.280 nan 0.000 0.477 368 M N -0.004 119.804 119.600 0.346 0.000 2.895 368 M HA 0.584 5.065 4.480 0.001 0.000 0.271 368 M C -1.222 175.082 176.300 0.006 0.000 1.174 368 M CA -0.948 54.462 55.300 0.182 0.000 0.816 368 M CB 1.951 34.599 32.600 0.080 0.000 1.647 368 M HN 0.415 nan 8.290 nan 0.000 0.506 369 T N -0.845 113.579 114.554 -0.217 0.000 2.849 369 T HA 0.481 4.831 4.350 0.001 0.000 0.284 369 T C 1.203 175.853 174.700 -0.083 0.000 1.004 369 T CA -0.078 61.922 62.100 -0.166 0.000 1.021 369 T CB 1.000 69.691 68.868 -0.295 0.000 1.013 369 T HN 0.935 nan 8.240 nan 0.000 0.527 370 G N 1.638 110.415 108.800 -0.038 0.000 2.553 370 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 370 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 370 G C 1.269 176.154 174.900 -0.024 0.000 1.195 370 G CA 1.250 46.343 45.100 -0.012 0.000 0.779 370 G HN 0.973 nan 8.290 nan 0.000 0.577 371 D N 1.017 121.393 120.400 -0.041 0.000 2.149 371 D HA -0.184 4.457 4.640 0.001 0.000 0.194 371 D C 2.463 178.738 176.300 -0.042 0.000 1.001 371 D CA 1.147 55.120 54.000 -0.044 0.000 0.849 371 D CB -0.829 39.928 40.800 -0.071 0.000 0.939 371 D HN 0.434 nan 8.370 nan 0.000 0.449 372 L N 0.206 121.394 121.223 -0.057 0.000 2.109 372 L HA 0.043 4.384 4.340 0.001 0.000 0.207 372 L C 2.850 179.706 176.870 -0.023 0.000 1.086 372 L CA 0.972 55.788 54.840 -0.041 0.000 0.760 372 L CB -0.516 41.508 42.059 -0.060 0.000 0.910 372 L HN 0.073 nan 8.230 nan 0.000 0.437 373 A N 0.073 122.878 122.820 -0.024 0.000 2.015 373 A HA -0.157 4.163 4.320 0.001 0.000 0.219 373 A C 2.338 179.914 177.584 -0.013 0.000 1.163 373 A CA 1.066 53.092 52.037 -0.017 0.000 0.646 373 A CB -0.414 18.578 19.000 -0.014 0.000 0.806 373 A HN 0.309 nan 8.150 nan 0.000 0.448 374 R N -0.556 119.937 120.500 -0.012 0.000 2.148 374 R HA -0.038 4.303 4.340 0.001 0.000 0.227 374 R C 1.544 177.838 176.300 -0.010 0.000 1.103 374 R CA 1.666 57.760 56.100 -0.010 0.000 0.983 374 R CB -0.309 29.987 30.300 -0.008 0.000 0.874 374 R HN 0.839 nan 8.270 nan 0.000 0.451 375 I N -3.387 117.178 120.570 -0.008 0.000 4.439 375 I HA 0.190 4.361 4.170 0.001 0.000 0.331 375 I C 0.755 176.873 176.117 0.001 0.000 1.345 375 I CA -0.751 60.547 61.300 -0.005 0.000 1.193 375 I CB 0.220 38.218 38.000 -0.003 0.000 1.221 375 I HN -0.093 nan 8.210 nan 0.000 0.429 376 C N 0.905 120.205 119.300 0.000 0.000 2.580 376 C HA 0.666 5.127 4.460 0.001 0.000 0.371 376 C C 0.227 175.217 174.990 -0.000 0.000 1.308 376 C CA -0.236 58.785 59.018 0.005 0.000 2.428 376 C CB 0.921 28.663 27.740 0.003 0.000 2.529 376 C HN 0.641 nan 8.230 nan 0.000 0.657 377 E N 2.118 122.320 120.200 0.004 0.000 2.321 377 E HA 0.506 4.857 4.350 0.001 0.000 0.278 377 E C -2.626 173.976 176.600 0.003 0.000 0.902 377 E CA -1.092 55.308 56.400 0.000 0.000 0.758 377 E CB 2.237 31.938 29.700 0.002 0.000 1.213 377 E HN 0.770 nan 8.360 nan 0.000 0.426 378 P HA 0.112 nan 4.420 nan 0.000 0.271 378 P C -0.455 176.834 177.300 -0.019 0.000 1.244 378 P CA -0.308 62.786 63.100 -0.010 0.000 0.793 378 P CB 0.304 31.997 31.700 -0.011 0.000 0.984 379 A N 0.635 123.441 122.820 -0.023 0.000 2.555 379 A HA 0.367 4.688 4.320 0.001 0.000 0.233 379 A C 0.761 178.315 177.584 -0.051 0.000 1.060 379 A CA 0.224 52.243 52.037 -0.030 0.000 0.759 379 A CB -0.766 18.218 19.000 -0.026 0.000 0.995 379 A HN 0.694 nan 8.150 nan 0.000 0.506 380 A N 1.693 124.480 122.820 -0.055 0.000 2.511 380 A HA 0.370 4.691 4.320 0.001 0.000 0.242 380 A C 1.143 178.644 177.584 -0.140 0.000 1.069 380 A CA 0.012 51.995 52.037 -0.091 0.000 0.763 380 A CB -0.266 18.696 19.000 -0.064 0.000 1.001 380 A HN 0.781 nan 8.150 nan 0.000 0.498 381 I N 0.571 120.983 120.570 -0.263 0.000 2.113 381 I HA -0.131 4.040 4.170 0.001 0.000 0.238 381 I C 1.131 177.099 176.117 -0.248 0.000 1.070 381 I CA 1.557 62.659 61.300 -0.329 0.000 1.332 381 I CB -0.075 37.585 38.000 -0.567 0.000 1.044 381 I HN 0.589 nan 8.210 nan 0.000 0.402 382 K N -0.195 120.029 120.400 -0.294 0.000 2.427 382 K HA 0.410 4.731 4.320 0.001 0.000 0.252 382 K C -1.134 175.478 176.600 0.020 0.000 0.931 382 K CA -0.545 55.717 56.287 -0.042 0.000 0.793 382 K CB 2.832 35.410 32.500 0.131 0.000 1.211 382 K HN -0.277 nan 8.250 nan 0.000 0.426 383 V N 5.829 125.767 119.914 0.039 0.000 2.276 383 V HA 0.134 4.255 4.120 0.001 0.000 0.249 383 V C 0.073 176.226 176.094 0.098 0.000 1.160 383 V CA -0.437 61.897 62.300 0.056 0.000 1.042 383 V CB -0.712 31.130 31.823 0.032 0.000 1.224 383 V HN 0.565 nan 8.190 nan 0.000 0.496 384 L N 4.174 125.491 121.223 0.157 0.000 2.461 384 L HA 0.336 4.676 4.340 0.001 0.000 0.272 384 L C 0.779 177.736 176.870 0.146 0.000 1.197 384 L CA -0.303 54.650 54.840 0.188 0.000 0.836 384 L CB 0.321 42.562 42.059 0.303 0.000 1.105 384 L HN 0.589 nan 8.230 nan 0.000 0.477 385 D N 0.854 121.336 120.400 0.136 0.000 2.312 385 D HA 0.061 4.702 4.640 0.001 0.000 0.248 385 D C 0.952 177.344 176.300 0.154 0.000 1.086 385 D CA -0.063 54.010 54.000 0.121 0.000 0.948 385 D CB 1.535 42.401 40.800 0.110 0.000 1.162 385 D HN 0.619 nan 8.370 nan 0.000 0.446 386 S N 1.834 117.610 115.700 0.127 0.000 2.372 386 S HA -0.244 4.227 4.470 0.001 0.000 0.227 386 S C 2.135 176.846 174.600 0.185 0.000 1.044 386 S CA 1.131 59.418 58.200 0.146 0.000 1.050 386 S CB -0.651 62.608 63.200 0.099 0.000 0.901 386 S HN 0.635 nan 8.310 nan 0.000 0.447 387 I N 2.216 122.873 120.570 0.144 0.000 2.113 387 I HA -0.196 3.975 4.170 0.001 0.000 0.242 387 I C 2.766 178.953 176.117 0.117 0.000 1.064 387 I CA 2.202 63.575 61.300 0.122 0.000 1.320 387 I CB -1.615 36.452 38.000 0.111 0.000 1.028 387 I HN 0.365 nan 8.210 nan 0.000 0.406 388 E N 0.624 120.901 120.200 0.129 0.000 2.358 388 E HA -0.157 4.194 4.350 0.001 0.000 0.195 388 E C 1.947 178.623 176.600 0.126 0.000 1.010 388 E CA 0.444 56.911 56.400 0.111 0.000 0.856 388 E CB -0.361 29.407 29.700 0.112 0.000 0.795 388 E HN 0.404 nan 8.360 nan 0.000 0.504 389 F N 0.164 120.140 119.950 0.043 0.000 2.206 389 F HA 0.019 4.546 4.527 0.001 0.000 0.298 389 F C 1.622 177.435 175.800 0.021 0.000 1.090 389 F CA 1.146 59.171 58.000 0.041 0.000 1.323 389 F CB 0.003 39.033 39.000 0.050 0.000 1.028 389 F HN 0.021 nan 8.300 nan 0.000 0.492 390 I N 0.240 120.858 120.570 0.080 0.000 2.179 390 I HA -0.299 3.871 4.170 0.001 0.000 0.242 390 I C 1.898 177.960 176.117 -0.091 0.000 1.088 390 I CA 1.645 62.935 61.300 -0.017 0.000 1.357 390 I CB -0.739 37.289 38.000 0.047 0.000 1.051 390 I HN 0.025 nan 8.210 nan 0.000 0.409 391 D N 0.809 121.181 120.400 -0.047 0.000 2.133 391 D HA -0.266 4.375 4.640 0.001 0.000 0.192 391 D C 2.053 178.293 176.300 -0.100 0.000 1.001 391 D CA 1.408 55.379 54.000 -0.048 0.000 0.844 391 D CB -0.223 40.566 40.800 -0.018 0.000 0.944 391 D HN 0.257 nan 8.370 nan 0.000 0.447 392 E N -0.248 119.856 120.200 -0.159 0.000 2.267 392 E HA -0.113 4.238 4.350 0.001 0.000 0.197 392 E C 1.704 178.163 176.600 -0.235 0.000 0.998 392 E CA 0.650 56.922 56.400 -0.214 0.000 0.830 392 E CB -0.098 29.432 29.700 -0.285 0.000 0.751 392 E HN 0.342 nan 8.360 nan 0.000 0.491 393 L N -1.094 119.976 121.223 -0.255 0.000 2.375 393 L HA 0.225 4.566 4.340 0.001 0.000 0.215 393 L C 1.468 178.224 176.870 -0.190 0.000 1.108 393 L CA 0.164 54.856 54.840 -0.245 0.000 0.830 393 L CB -0.293 41.603 42.059 -0.272 0.000 0.959 393 L HN 0.044 nan 8.230 nan 0.000 0.457 394 G N 1.175 109.896 108.800 -0.131 0.000 2.606 394 G HA2 0.358 4.319 3.960 0.001 0.000 0.252 394 G HA3 0.358 4.319 3.960 0.001 0.000 0.252 394 G C 0.001 174.883 174.900 -0.031 0.000 1.206 394 G CA -0.114 44.950 45.100 -0.060 0.000 0.861 394 G HN 0.393 nan 8.290 nan 0.000 0.561 395 K N -0.565 119.863 120.400 0.046 0.000 3.395 395 K HA 0.190 4.511 4.320 0.001 0.000 0.175 395 K C -0.307 176.466 176.600 0.289 0.000 1.218 395 K CA -0.631 55.802 56.287 0.244 0.000 0.720 395 K CB 0.038 32.717 32.500 0.298 0.000 1.015 395 K HN 0.521 nan 8.250 nan 0.000 0.513 396 R N 0.000 120.612 120.500 0.186 0.000 2.786 396 R HA 0.000 4.341 4.340 0.001 0.000 0.208 396 R CA 0.000 56.205 56.100 0.174 0.000 0.921 396 R CB 0.000 30.342 30.300 0.070 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535