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 1ijg_1_I DATA FIRST_RESID 11 DATA SEQUENCE SINEIQRQKR NRWFIHYLNY LQSLAYQLFE WENLPPTINP SFLEKSIHQF DATA SEQUENCE GYVGFYKDPV ISYIACNGAL SGQRDVYNQA TVFRAASPVY QKEFKLYNYR DATA SEQUENCE DMKEEDMGVV IYNNDMAFPT TPTLELFAAE LAELKEIISV NQNAQKTPVL DATA SEQUENCE IRANDNNQLS LKQVYNQYEG NAPVIFAHEA LDSDSIEVFK TDAPYVVDKL DATA SEQUENCE NAQKNAVWNE MMTFLGIKXX XXXXXXXXXX XXXXXXDEQI ESSGTVFLKS DATA SEQUENCE REEACEKINE LYGLNVKVKF RYDIV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.599 174.600 -0.002 0.000 1.055 11 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 11 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 12 I N 1.746 122.315 120.570 -0.002 0.000 4.541 12 I HA 0.194 4.364 4.170 0.000 0.000 0.337 12 I C 1.619 177.738 176.117 0.004 0.000 1.338 12 I CA 0.049 61.350 61.300 0.002 0.000 1.244 12 I CB -0.838 37.163 38.000 0.001 0.000 1.417 12 I HN 0.652 nan 8.210 nan 0.000 0.501 13 N N 1.566 120.266 118.700 0.001 0.000 2.272 13 N HA -0.250 4.490 4.740 0.000 0.000 0.185 13 N C 1.752 177.264 175.510 0.004 0.000 1.014 13 N CA 1.274 54.325 53.050 0.001 0.000 0.870 13 N CB 0.470 38.956 38.487 -0.003 0.000 0.975 13 N HN 0.245 nan 8.380 nan 0.000 0.433 14 E N 1.059 121.262 120.200 0.005 0.000 2.046 14 E HA -0.063 4.287 4.350 0.000 0.000 0.190 14 E C 1.793 178.400 176.600 0.012 0.000 0.982 14 E CA 0.860 57.264 56.400 0.007 0.000 0.800 14 E CB -0.130 29.573 29.700 0.005 0.000 0.756 14 E HN 0.227 nan 8.360 nan 0.000 0.449 15 I N 1.080 121.657 120.570 0.013 0.000 2.361 15 I HA -0.192 3.978 4.170 0.000 0.000 0.251 15 I C 2.272 178.406 176.117 0.029 0.000 1.133 15 I CA 1.178 62.489 61.300 0.018 0.000 1.413 15 I CB -1.119 36.890 38.000 0.015 0.000 1.073 15 I HN 0.298 nan 8.210 nan 0.000 0.424 16 Q N 1.299 121.115 119.800 0.027 0.000 2.079 16 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 16 Q C 2.282 178.310 176.000 0.046 0.000 0.974 16 Q CA 1.602 57.428 55.803 0.037 0.000 0.840 16 Q CB -0.127 28.625 28.738 0.024 0.000 0.898 16 Q HN 0.180 nan 8.270 nan 0.000 0.430 17 R N -0.119 120.399 120.500 0.030 0.000 2.096 17 R HA -0.132 4.208 4.340 0.000 0.000 0.235 17 R C 2.227 178.553 176.300 0.044 0.000 1.127 17 R CA 1.773 57.890 56.100 0.028 0.000 0.968 17 R CB -0.240 30.066 30.300 0.011 0.000 0.861 17 R HN 0.518 nan 8.270 nan 0.000 0.440 18 Q N -0.089 119.736 119.800 0.041 0.000 2.172 18 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 18 Q C 1.307 177.344 176.000 0.062 0.000 0.964 18 Q CA 1.288 57.117 55.803 0.044 0.000 0.855 18 Q CB 0.200 28.954 28.738 0.027 0.000 0.918 18 Q HN -0.016 nan 8.270 nan 0.000 0.444 19 K N 0.553 121.002 120.400 0.082 0.000 2.076 19 K HA -0.045 4.275 4.320 0.000 0.000 0.204 19 K C 2.033 178.779 176.600 0.242 0.000 1.051 19 K CA 0.982 57.348 56.287 0.132 0.000 0.949 19 K CB -0.165 32.422 32.500 0.144 0.000 0.726 19 K HN 0.078 nan 8.250 nan 0.000 0.443 20 R N 0.652 121.277 120.500 0.209 0.000 2.120 20 R HA -0.083 4.257 4.340 0.000 0.000 0.234 20 R C 1.674 178.141 176.300 0.279 0.000 1.123 20 R CA 1.277 57.529 56.100 0.253 0.000 0.975 20 R CB -0.235 30.147 30.300 0.137 0.000 0.866 20 R HN 0.210 nan 8.270 nan 0.000 0.446 21 N N 0.739 119.552 118.700 0.189 0.000 2.244 21 N HA -0.112 4.628 4.740 0.000 0.000 0.183 21 N C 1.697 177.343 175.510 0.226 0.000 1.016 21 N CA 0.654 53.834 53.050 0.217 0.000 0.866 21 N CB -0.026 38.538 38.487 0.128 0.000 0.980 21 N HN 0.211 nan 8.380 nan 0.000 0.430 22 R N -0.380 120.184 120.500 0.107 0.000 2.091 22 R HA -0.149 4.191 4.340 0.000 0.000 0.238 22 R C 1.936 178.145 176.300 -0.151 0.000 1.136 22 R CA 1.210 57.269 56.100 -0.068 0.000 0.959 22 R CB -0.478 29.712 30.300 -0.183 0.000 0.856 22 R HN 0.383 nan 8.270 nan 0.000 0.437 23 W N -0.400 120.942 121.300 0.070 0.000 2.418 23 W HA -0.126 4.534 4.660 0.000 0.000 0.292 23 W C 2.046 178.663 176.519 0.163 0.000 1.213 23 W CA 0.295 57.659 57.345 0.033 0.000 1.283 23 W CB -0.632 28.878 29.460 0.084 0.000 1.119 23 W HN 0.024 nan 8.180 nan 0.000 0.542 24 F N 1.141 121.281 119.950 0.317 0.000 2.069 24 F HA -0.287 4.240 4.527 0.000 0.000 0.298 24 F C 2.018 177.931 175.800 0.188 0.000 1.113 24 F CA 1.620 59.785 58.000 0.276 0.000 1.214 24 F CB -0.851 38.257 39.000 0.180 0.000 0.978 24 F HN -0.273 nan 8.300 nan 0.000 0.474 25 I N 0.521 121.101 120.570 0.016 0.000 2.151 25 I HA -0.337 3.833 4.170 0.000 0.000 0.243 25 I C 2.521 178.549 176.117 -0.148 0.000 1.080 25 I CA 2.181 63.400 61.300 -0.135 0.000 1.339 25 I CB -1.915 36.072 38.000 -0.022 0.000 1.039 25 I HN 0.340 nan 8.210 nan 0.000 0.409 26 H N 0.605 119.538 119.070 -0.228 0.000 2.289 26 H HA -0.240 4.317 4.556 0.000 0.000 0.296 26 H C 2.306 177.542 175.328 -0.153 0.000 1.091 26 H CA 2.212 58.077 56.048 -0.305 0.000 1.274 26 H CB -0.606 28.807 29.762 -0.582 0.000 1.364 26 H HN 0.359 nan 8.280 nan 0.000 0.490 27 Y N -0.351 119.926 120.300 -0.039 0.000 2.242 27 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 27 Y C 2.854 178.701 175.900 -0.088 0.000 1.137 27 Y CA 0.636 58.743 58.100 0.012 0.000 1.181 27 Y CB -0.036 38.556 38.460 0.221 0.000 0.989 27 Y HN 0.230 nan 8.280 nan 0.000 0.527 28 L N 0.192 121.343 121.223 -0.119 0.000 2.017 28 L HA -0.279 4.061 4.340 0.000 0.000 0.208 28 L C 1.866 178.627 176.870 -0.180 0.000 1.073 28 L CA 1.515 56.210 54.840 -0.241 0.000 0.745 28 L CB -0.395 41.364 42.059 -0.499 0.000 0.894 28 L HN 0.374 nan 8.230 nan 0.000 0.432 29 N N -1.105 117.496 118.700 -0.164 0.000 2.270 29 N HA -0.221 4.519 4.740 0.000 0.000 0.181 29 N C 1.726 177.182 175.510 -0.091 0.000 1.016 29 N CA 1.008 53.979 53.050 -0.131 0.000 0.870 29 N CB -0.229 38.199 38.487 -0.098 0.000 0.979 29 N HN 0.343 nan 8.380 nan 0.000 0.431 30 Y N 2.151 122.305 120.300 -0.243 0.000 2.163 30 Y HA 0.002 4.552 4.550 0.000 0.000 0.288 30 Y C 2.209 178.038 175.900 -0.119 0.000 1.136 30 Y CA 0.958 58.947 58.100 -0.186 0.000 1.147 30 Y CB -0.630 37.672 38.460 -0.263 0.000 0.987 30 Y HN -0.073 nan 8.280 nan 0.000 0.509 31 L N -0.256 120.871 121.223 -0.160 0.000 2.046 31 L HA -0.267 4.073 4.340 0.000 0.000 0.208 31 L C 2.518 179.130 176.870 -0.430 0.000 1.077 31 L CA 1.660 56.311 54.840 -0.315 0.000 0.747 31 L CB -0.613 41.321 42.059 -0.209 0.000 0.896 31 L HN 0.257 nan 8.230 nan 0.000 0.432 32 Q N -0.245 119.281 119.800 -0.457 0.000 2.050 32 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 32 Q C 2.434 177.790 176.000 -1.073 0.000 0.980 32 Q CA 2.129 57.418 55.803 -0.856 0.000 0.840 32 Q CB -0.189 28.119 28.738 -0.717 0.000 0.898 32 Q HN 0.605 nan 8.270 nan 0.000 0.424 33 S N 0.674 116.048 115.700 -0.544 0.000 2.400 33 S HA -0.147 4.323 4.470 0.000 0.000 0.232 33 S C 1.932 176.387 174.600 -0.242 0.000 1.025 33 S CA 0.962 58.998 58.200 -0.273 0.000 0.993 33 S CB -0.475 62.695 63.200 -0.051 0.000 0.808 33 S HN 0.267 nan 8.310 nan 0.000 0.478 34 L N 1.058 122.088 121.223 -0.322 0.000 2.072 34 L HA 0.045 4.385 4.340 0.000 0.000 0.205 34 L C 3.190 179.860 176.870 -0.334 0.000 1.079 34 L CA 1.013 55.673 54.840 -0.299 0.000 0.752 34 L CB -0.887 40.937 42.059 -0.391 0.000 0.906 34 L HN 0.455 nan 8.230 nan 0.000 0.436 35 A N -0.237 122.297 122.820 -0.475 0.000 1.858 35 A HA -0.244 4.076 4.320 0.000 0.000 0.216 35 A C 2.070 179.410 177.584 -0.408 0.000 1.190 35 A CA 1.512 53.218 52.037 -0.551 0.000 0.617 35 A CB -0.933 17.624 19.000 -0.739 0.000 0.827 35 A HN 0.331 nan 8.150 nan 0.000 0.443 36 Y N 0.927 121.000 120.300 -0.378 0.000 2.151 36 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 36 Y C 2.610 178.525 175.900 0.025 0.000 1.166 36 Y CA 1.474 59.509 58.100 -0.108 0.000 1.163 36 Y CB -1.181 37.246 38.460 -0.055 0.000 0.974 36 Y HN 0.684 nan 8.280 nan 0.000 0.511 37 Q N -0.004 119.867 119.800 0.118 0.000 2.444 37 Q HA 0.034 4.374 4.340 0.000 0.000 0.206 37 Q C 1.666 177.669 176.000 0.004 0.000 0.948 37 Q CA 0.740 56.596 55.803 0.088 0.000 0.946 37 Q CB -0.862 27.913 28.738 0.062 0.000 1.027 37 Q HN 0.461 nan 8.270 nan 0.000 0.513 38 L N -0.423 120.723 121.223 -0.129 0.000 1.997 38 L HA -0.106 4.234 4.340 0.000 0.000 0.216 38 L C 0.165 176.747 176.870 -0.481 0.000 1.074 38 L CA 1.113 55.706 54.840 -0.411 0.000 0.763 38 L CB -0.170 41.412 42.059 -0.795 0.000 0.890 38 L HN 0.251 nan 8.230 nan 0.000 0.434 39 F N -0.919 119.105 119.950 0.123 0.000 2.425 39 F HA 0.366 4.893 4.527 0.000 0.000 0.331 39 F C 0.342 176.170 175.800 0.046 0.000 1.085 39 F CA -0.935 57.064 58.000 -0.001 0.000 1.028 39 F CB 1.035 39.974 39.000 -0.102 0.000 1.177 39 F HN -0.129 nan 8.300 nan 0.000 0.487 40 E N 2.353 122.635 120.200 0.137 0.000 2.199 40 E HA 0.336 4.686 4.350 0.000 0.000 0.265 40 E C -1.913 174.688 176.600 0.002 0.000 0.882 40 E CA -0.635 55.842 56.400 0.129 0.000 0.759 40 E CB 0.972 30.732 29.700 0.100 0.000 1.148 40 E HN 0.560 nan 8.360 nan 0.000 0.412 41 W N 2.600 123.946 121.300 0.076 0.000 2.449 41 W HA 0.388 5.048 4.660 0.000 0.000 0.331 41 W C 0.005 176.540 176.519 0.026 0.000 1.119 41 W CA -0.381 56.987 57.345 0.038 0.000 1.240 41 W CB 1.329 30.813 29.460 0.039 0.000 1.251 41 W HN 0.446 nan 8.180 nan 0.000 0.576 42 E N 1.607 121.942 120.200 0.225 0.000 2.312 42 E HA 0.245 4.595 4.350 0.000 0.000 0.267 42 E C -0.407 176.266 176.600 0.123 0.000 0.894 42 E CA -0.860 55.620 56.400 0.133 0.000 0.773 42 E CB 1.484 31.221 29.700 0.061 0.000 1.241 42 E HN 0.405 nan 8.360 nan 0.000 0.432 43 N N 0.873 119.621 118.700 0.079 0.000 2.735 43 N HA -0.197 4.544 4.740 0.000 0.000 0.248 43 N C -0.859 174.675 175.510 0.040 0.000 1.083 43 N CA 0.719 53.797 53.050 0.047 0.000 0.703 43 N CB -1.394 37.111 38.487 0.031 0.000 1.005 43 N HN 0.485 nan 8.380 nan 0.000 0.550 44 L N 0.740 122.000 121.223 0.062 0.000 2.371 44 L HA 0.301 4.641 4.340 0.000 0.000 0.272 44 L C -1.418 175.434 176.870 -0.029 0.000 1.124 44 L CA -1.423 53.437 54.840 0.033 0.000 0.816 44 L CB 0.391 42.481 42.059 0.051 0.000 1.129 44 L HN -0.182 nan 8.230 nan 0.000 0.448 45 P HA 0.007 nan 4.420 nan 0.000 0.265 45 P C -1.898 175.367 177.300 -0.059 0.000 1.193 45 P CA -0.898 62.129 63.100 -0.122 0.000 0.765 45 P CB 0.080 31.613 31.700 -0.278 0.000 0.823 46 P HA -0.203 nan 4.420 nan 0.000 0.222 46 P C 1.088 178.358 177.300 -0.049 0.000 1.142 46 P CA 1.508 64.591 63.100 -0.029 0.000 0.788 46 P CB -0.091 31.598 31.700 -0.018 0.000 0.767 47 T N -1.721 112.796 114.554 -0.061 0.000 3.129 47 T HA 0.107 4.457 4.350 0.000 0.000 0.251 47 T C 0.769 175.378 174.700 -0.152 0.000 1.117 47 T CA -0.182 61.856 62.100 -0.102 0.000 1.034 47 T CB -0.448 68.355 68.868 -0.109 0.000 0.968 47 T HN -0.173 nan 8.240 nan 0.000 0.526 48 I N 3.093 123.581 120.570 -0.137 0.000 2.354 48 I HA 0.317 4.487 4.170 0.000 0.000 0.292 48 I C 0.242 176.302 176.117 -0.094 0.000 0.989 48 I CA -0.780 60.424 61.300 -0.160 0.000 1.188 48 I CB 1.169 39.074 38.000 -0.159 0.000 1.342 48 I HN 0.262 nan 8.210 nan 0.000 0.457 49 N N 8.998 127.644 118.700 -0.090 0.000 2.415 49 N HA 0.189 4.929 4.740 0.000 0.000 0.246 49 N C -1.483 174.053 175.510 0.043 0.000 1.078 49 N CA -1.380 51.660 53.050 -0.016 0.000 0.942 49 N CB 1.384 39.858 38.487 -0.022 0.000 1.140 49 N HN 0.329 nan 8.380 nan 0.000 0.501 50 P HA -0.234 nan 4.420 nan 0.000 0.215 50 P C 1.383 178.742 177.300 0.099 0.000 1.157 50 P CA 1.163 64.297 63.100 0.057 0.000 0.874 50 P CB 0.186 31.951 31.700 0.108 0.000 0.790 51 S N -0.877 114.887 115.700 0.107 0.000 2.353 51 S HA -0.203 4.267 4.470 0.000 0.000 0.222 51 S C 1.951 176.584 174.600 0.055 0.000 1.035 51 S CA 1.160 59.413 58.200 0.089 0.000 1.025 51 S CB -1.317 61.935 63.200 0.086 0.000 0.902 51 S HN 0.089 nan 8.310 nan 0.000 0.440 52 F N 1.472 121.398 119.950 -0.040 0.000 2.171 52 F HA -0.043 4.484 4.527 0.000 0.000 0.300 52 F C 1.913 177.686 175.800 -0.045 0.000 1.090 52 F CA 1.486 59.457 58.000 -0.048 0.000 1.293 52 F CB -0.430 38.549 39.000 -0.035 0.000 1.013 52 F HN 0.323 nan 8.300 nan 0.000 0.486 53 L N 0.828 122.170 121.223 0.198 0.000 1.970 53 L HA -0.234 4.106 4.340 0.000 0.000 0.212 53 L C 2.377 179.245 176.870 -0.004 0.000 1.071 53 L CA 2.039 56.921 54.840 0.069 0.000 0.751 53 L CB -1.021 40.967 42.059 -0.118 0.000 0.889 53 L HN 0.086 nan 8.230 nan 0.000 0.432 54 E N -0.113 120.121 120.200 0.057 0.000 2.072 54 E HA -0.200 4.150 4.350 0.000 0.000 0.191 54 E C 2.198 178.821 176.600 0.039 0.000 0.985 54 E CA 1.071 57.574 56.400 0.172 0.000 0.801 54 E CB -0.184 29.717 29.700 0.335 0.000 0.750 54 E HN 0.556 nan 8.360 nan 0.000 0.452 55 K N 0.504 120.745 120.400 -0.266 0.000 2.103 55 K HA -0.074 4.246 4.320 0.000 0.000 0.207 55 K C 2.305 178.665 176.600 -0.400 0.000 1.048 55 K CA 1.249 57.145 56.287 -0.651 0.000 0.930 55 K CB -0.079 31.954 32.500 -0.779 0.000 0.716 55 K HN -0.037 nan 8.250 nan 0.000 0.444 56 S N 1.374 116.865 115.700 -0.348 0.000 2.357 56 S HA -0.046 4.424 4.470 0.000 0.000 0.221 56 S C 2.028 176.612 174.600 -0.026 0.000 1.031 56 S CA 0.896 58.979 58.200 -0.194 0.000 0.982 56 S CB -0.201 62.867 63.200 -0.220 0.000 0.853 56 S HN 0.200 nan 8.310 nan 0.000 0.458 57 I N 1.074 121.648 120.570 0.006 0.000 2.335 57 I HA -0.219 3.951 4.170 0.000 0.000 0.251 57 I C 2.443 178.594 176.117 0.056 0.000 1.129 57 I CA 1.223 62.552 61.300 0.048 0.000 1.402 57 I CB -0.403 37.635 38.000 0.063 0.000 1.069 57 I HN 0.346 nan 8.210 nan 0.000 0.424 58 H N 0.574 119.706 119.070 0.103 0.000 2.403 58 H HA -0.026 4.530 4.556 0.000 0.000 0.298 58 H C 2.145 177.498 175.328 0.043 0.000 1.059 58 H CA 1.173 57.325 56.048 0.174 0.000 1.363 58 H CB 0.106 30.034 29.762 0.277 0.000 1.410 58 H HN 0.481 nan 8.280 nan 0.000 0.528 59 Q N -0.562 119.190 119.800 -0.079 0.000 2.187 59 Q HA -0.019 4.321 4.340 0.000 0.000 0.199 59 Q C 1.170 176.829 176.000 -0.570 0.000 0.957 59 Q CA 1.017 56.562 55.803 -0.430 0.000 0.857 59 Q CB 0.282 28.485 28.738 -0.891 0.000 0.929 59 Q HN 0.391 nan 8.270 nan 0.000 0.453 60 F N -2.166 117.754 119.950 -0.049 0.000 2.712 60 F HA 0.350 4.877 4.527 0.000 0.000 0.297 60 F C 1.408 177.123 175.800 -0.141 0.000 1.114 60 F CA 0.208 58.107 58.000 -0.168 0.000 1.305 60 F CB 1.261 40.013 39.000 -0.412 0.000 1.086 60 F HN 0.112 nan 8.300 nan 0.000 0.599 61 G N 0.280 109.150 108.800 0.116 0.000 2.201 61 G HA2 -0.240 3.720 3.960 0.000 0.000 0.212 61 G HA3 -0.240 3.720 3.960 0.000 0.000 0.212 61 G C -0.228 174.888 174.900 0.360 0.000 0.994 61 G CA -0.002 45.270 45.100 0.285 0.000 0.644 61 G HN 0.527 nan 8.290 nan 0.000 0.508 62 Y N -3.323 117.090 120.300 0.189 0.000 2.732 62 Y HA 0.733 5.284 4.550 0.000 0.000 0.342 62 Y C -1.190 174.768 175.900 0.096 0.000 1.203 62 Y CA -0.967 57.154 58.100 0.033 0.000 1.092 62 Y CB 0.844 39.199 38.460 -0.175 0.000 1.345 62 Y HN 0.930 nan 8.280 nan 0.000 0.458 63 V N 0.752 120.768 119.914 0.172 0.000 3.087 63 V HA 0.913 5.033 4.120 0.000 0.000 0.306 63 V C -0.333 175.755 176.094 -0.010 0.000 1.187 63 V CA -0.169 62.215 62.300 0.140 0.000 0.999 63 V CB 2.145 34.039 31.823 0.117 0.000 1.049 63 V HN 1.467 nan 8.190 nan 0.000 0.431 64 G N 2.826 111.537 108.800 -0.149 0.000 2.377 64 G HA2 0.573 4.533 3.960 0.000 0.000 0.299 64 G HA3 0.573 4.533 3.960 0.000 0.000 0.299 64 G C -1.383 173.543 174.900 0.044 0.000 1.150 64 G CA -0.266 44.588 45.100 -0.410 0.000 0.847 64 G HN 0.715 nan 8.290 nan 0.000 0.501 65 F N 3.524 123.457 119.950 -0.028 0.000 2.430 65 F HA 0.542 5.069 4.527 0.000 0.000 0.362 65 F C -1.272 174.576 175.800 0.080 0.000 1.103 65 F CA -1.154 56.851 58.000 0.008 0.000 1.045 65 F CB 1.103 40.100 39.000 -0.006 0.000 1.276 65 F HN 0.473 nan 8.300 nan 0.000 0.444 66 Y N 5.663 125.760 120.300 -0.338 0.000 2.425 66 Y HA 0.373 4.923 4.550 0.000 0.000 0.344 66 Y C -0.960 174.657 175.900 -0.472 0.000 0.969 66 Y CA -1.613 56.195 58.100 -0.487 0.000 1.052 66 Y CB 1.403 39.165 38.460 -1.164 0.000 1.215 66 Y HN 0.500 nan 8.280 nan 0.000 0.451 67 K N 5.251 125.020 120.400 -1.051 0.000 2.184 67 K HA 0.151 4.471 4.320 0.000 0.000 0.259 67 K C -0.928 174.804 176.600 -1.448 0.000 1.119 67 K CA -0.261 55.279 56.287 -1.246 0.000 0.991 67 K CB -0.147 31.579 32.500 -1.289 0.000 1.522 67 K HN 0.843 nan 8.250 nan 0.000 0.405 68 D N 4.449 124.137 120.400 -1.186 0.000 2.458 68 D HA -0.010 4.630 4.640 0.000 0.000 0.243 68 D C -1.145 174.892 176.300 -0.438 0.000 1.146 68 D CA -1.524 52.077 54.000 -0.666 0.000 0.877 68 D CB 1.169 41.849 40.800 -0.200 0.000 1.176 68 D HN 0.316 nan 8.370 nan 0.000 0.461 69 P HA -0.131 nan 4.420 nan 0.000 0.223 69 P C 0.892 178.116 177.300 -0.126 0.000 1.151 69 P CA 0.668 63.671 63.100 -0.162 0.000 0.787 69 P CB 0.364 32.031 31.700 -0.054 0.000 0.788 70 V N 0.994 120.856 119.914 -0.087 0.000 2.490 70 V HA -0.014 4.106 4.120 0.000 0.000 0.238 70 V C 2.455 178.492 176.094 -0.095 0.000 1.056 70 V CA 1.104 63.366 62.300 -0.063 0.000 1.075 70 V CB -0.784 31.035 31.823 -0.006 0.000 0.746 70 V HN 0.014 nan 8.190 nan 0.000 0.479 71 I N -2.103 118.405 120.570 -0.104 0.000 3.875 71 I HA 0.424 4.594 4.170 0.000 0.000 0.329 71 I C 0.868 176.845 176.117 -0.233 0.000 1.295 71 I CA 0.479 61.695 61.300 -0.139 0.000 1.129 71 I CB 0.278 38.214 38.000 -0.106 0.000 1.008 71 I HN 0.333 nan 8.210 nan 0.000 0.413 72 S N 0.334 115.840 115.700 -0.323 0.000 3.683 72 S HA -0.240 4.230 4.470 0.000 0.000 0.636 72 S C -0.140 174.104 174.600 -0.595 0.000 2.235 72 S CA 0.010 57.916 58.200 -0.490 0.000 2.445 72 S CB -1.244 61.750 63.200 -0.344 0.000 0.330 72 S HN 0.552 nan 8.310 nan 0.000 1.763 73 Y N 1.227 121.235 120.300 -0.486 0.000 2.810 73 Y HA 0.406 4.956 4.550 0.000 0.000 0.332 73 Y C 0.826 176.355 175.900 -0.617 0.000 1.243 73 Y CA 1.087 58.797 58.100 -0.650 0.000 1.537 73 Y CB 0.174 38.265 38.460 -0.615 0.000 1.265 73 Y HN 0.581 nan 8.280 nan 0.000 0.572 74 I N 2.276 122.512 120.570 -0.557 0.000 2.692 74 I HA 0.675 4.845 4.170 0.000 0.000 0.293 74 I C -1.270 174.555 176.117 -0.485 0.000 1.200 74 I CA -0.899 60.094 61.300 -0.513 0.000 1.036 74 I CB 1.484 39.146 38.000 -0.563 0.000 1.258 74 I HN 0.636 nan 8.210 nan 0.000 0.421 75 A N 6.510 129.108 122.820 -0.370 0.000 2.274 75 A HA 0.727 5.047 4.320 0.000 0.000 0.309 75 A C -0.538 177.036 177.584 -0.017 0.000 1.226 75 A CA -0.340 51.612 52.037 -0.141 0.000 0.853 75 A CB 0.241 19.245 19.000 0.006 0.000 1.146 75 A HN 0.888 nan 8.150 nan 0.000 0.518 76 C N 1.610 121.009 119.300 0.166 0.000 2.994 76 C HA 0.765 5.225 4.460 0.000 0.000 0.305 76 C C -0.645 174.627 174.990 0.470 0.000 1.251 76 C CA -1.311 57.896 59.018 0.315 0.000 1.478 76 C CB 1.331 29.279 27.740 0.346 0.000 1.922 76 C HN 0.774 nan 8.230 nan 0.000 0.472 77 N N 0.489 119.447 118.700 0.431 0.000 2.456 77 N HA 0.802 5.542 4.740 0.000 0.000 0.296 77 N C 0.187 175.824 175.510 0.212 0.000 1.102 77 N CA 0.367 53.584 53.050 0.277 0.000 0.924 77 N CB 2.116 40.571 38.487 -0.053 0.000 1.186 77 N HN 1.309 nan 8.380 nan 0.000 0.492 78 G N -0.891 107.952 108.800 0.072 0.000 2.435 78 G HA2 0.570 4.530 3.960 0.000 0.000 0.296 78 G HA3 0.570 4.530 3.960 0.000 0.000 0.296 78 G C -1.942 172.763 174.900 -0.325 0.000 1.240 78 G CA -0.299 44.608 45.100 -0.321 0.000 0.872 78 G HN 0.657 nan 8.290 nan 0.000 0.480 79 A N -0.719 121.793 122.820 -0.513 0.000 2.337 79 A HA 0.830 5.150 4.320 0.000 0.000 0.331 79 A C -0.562 176.771 177.584 -0.418 0.000 1.137 79 A CA -0.578 51.291 52.037 -0.280 0.000 0.807 79 A CB 1.039 19.925 19.000 -0.191 0.000 1.250 79 A HN 0.788 nan 8.150 nan 0.000 0.468 80 L N 1.852 122.947 121.223 -0.212 0.000 2.257 80 L HA 0.539 4.879 4.340 0.000 0.000 0.290 80 L C 0.564 177.363 176.870 -0.118 0.000 1.044 80 L CA -0.084 54.658 54.840 -0.163 0.000 0.810 80 L CB 1.123 43.084 42.059 -0.164 0.000 1.193 80 L HN 0.757 nan 8.230 nan 0.000 0.425 81 S N 1.724 117.354 115.700 -0.117 0.000 2.971 81 S HA 0.947 5.417 4.470 0.000 0.000 0.320 81 S C -0.231 174.337 174.600 -0.053 0.000 1.111 81 S CA 0.171 58.320 58.200 -0.085 0.000 0.870 81 S CB 1.593 64.727 63.200 -0.109 0.000 1.331 81 S HN 1.041 nan 8.310 nan 0.000 0.635 82 G N 0.869 109.642 108.800 -0.046 0.000 2.781 82 G HA2 -0.068 3.892 3.960 0.000 0.000 0.683 82 G HA3 -0.068 3.892 3.960 0.000 0.000 0.683 82 G C -1.056 173.835 174.900 -0.015 0.000 1.390 82 G CA -0.412 44.672 45.100 -0.027 0.000 0.850 82 G HN 0.689 nan 8.290 nan 0.000 0.557 83 Q N 0.408 120.202 119.800 -0.010 0.000 2.311 83 Q HA 0.265 4.605 4.340 0.000 0.000 0.272 83 Q C 0.990 176.987 176.000 -0.004 0.000 1.012 83 Q CA -0.109 55.689 55.803 -0.010 0.000 0.891 83 Q CB 0.483 29.213 28.738 -0.012 0.000 1.201 83 Q HN 0.516 nan 8.270 nan 0.000 0.391 84 R N 2.513 123.010 120.500 -0.006 0.000 2.543 84 R HA 0.060 4.400 4.340 0.000 0.000 0.277 84 R C 0.138 176.430 176.300 -0.014 0.000 1.074 84 R CA -0.249 55.852 56.100 0.001 0.000 1.076 84 R CB -0.023 30.277 30.300 0.001 0.000 0.993 84 R HN 0.705 nan 8.270 nan 0.000 0.459 85 D N 0.295 120.692 120.400 -0.006 0.000 2.398 85 D HA -0.035 4.605 4.640 0.000 0.000 0.264 85 D C 1.295 177.520 176.300 -0.125 0.000 1.263 85 D CA -0.440 53.528 54.000 -0.053 0.000 1.037 85 D CB 0.090 40.882 40.800 -0.013 0.000 1.101 85 D HN 0.163 nan 8.370 nan 0.000 0.551 86 V N -2.766 116.977 119.914 -0.285 0.000 2.688 86 V HA -0.175 3.945 4.120 0.000 0.000 0.256 86 V C 1.220 177.048 176.094 -0.443 0.000 1.084 86 V CA 1.143 63.176 62.300 -0.446 0.000 1.103 86 V CB -1.677 29.711 31.823 -0.725 0.000 0.688 86 V HN 0.551 nan 8.190 nan 0.000 0.480 87 Y N 0.866 121.159 120.300 -0.011 0.000 2.708 87 Y HA 0.366 4.916 4.550 0.000 0.000 0.287 87 Y C 1.401 177.293 175.900 -0.014 0.000 1.145 87 Y CA -0.064 58.034 58.100 -0.004 0.000 1.249 87 Y CB -0.237 38.243 38.460 0.033 0.000 1.152 87 Y HN 0.438 nan 8.280 nan 0.000 0.532 88 N N 0.803 119.548 118.700 0.075 0.000 2.753 88 N HA -0.249 4.491 4.740 0.000 0.000 0.251 88 N C -0.612 174.920 175.510 0.035 0.000 1.097 88 N CA 0.898 53.971 53.050 0.039 0.000 0.786 88 N CB -0.759 37.747 38.487 0.032 0.000 1.137 88 N HN 0.516 nan 8.380 nan 0.000 0.566 89 Q N 0.083 119.921 119.800 0.063 0.000 2.306 89 Q HA 0.585 4.925 4.340 0.000 0.000 0.241 89 Q C 0.300 176.337 176.000 0.063 0.000 0.948 89 Q CA 0.032 55.870 55.803 0.057 0.000 0.886 89 Q CB 0.948 29.740 28.738 0.089 0.000 1.227 89 Q HN 0.405 nan 8.270 nan 0.000 0.457 90 A N 0.850 123.715 122.820 0.076 0.000 2.445 90 A HA 0.217 4.537 4.320 0.000 0.000 0.242 90 A C 0.783 178.412 177.584 0.075 0.000 1.075 90 A CA 0.161 52.235 52.037 0.061 0.000 0.777 90 A CB 0.173 19.207 19.000 0.057 0.000 1.013 90 A HN 0.888 nan 8.150 nan 0.000 0.493 91 T N -1.573 113.012 114.554 0.052 0.000 2.975 91 T HA 0.370 4.720 4.350 0.000 0.000 0.257 91 T C 0.088 174.820 174.700 0.053 0.000 1.003 91 T CA 0.320 62.460 62.100 0.065 0.000 0.932 91 T CB -0.097 68.803 68.868 0.054 0.000 1.087 91 T HN 0.417 nan 8.240 nan 0.000 0.512 92 V N 1.795 121.715 119.914 0.010 0.000 2.588 92 V HA 0.619 4.739 4.120 0.000 0.000 0.304 92 V C -1.586 174.447 176.094 -0.101 0.000 1.042 92 V CA -1.214 61.058 62.300 -0.047 0.000 0.877 92 V CB 2.078 33.861 31.823 -0.068 0.000 0.996 92 V HN 0.424 nan 8.190 nan 0.000 0.425 93 F N 4.674 124.355 119.950 -0.449 0.000 2.388 93 F HA 0.556 5.083 4.527 0.000 0.000 0.358 93 F C 0.726 176.178 175.800 -0.580 0.000 1.122 93 F CA -0.590 57.071 58.000 -0.565 0.000 1.056 93 F CB 1.194 39.676 39.000 -0.863 0.000 1.155 93 F HN 0.383 nan 8.300 nan 0.000 0.461 94 R N 5.044 125.055 120.500 -0.814 0.000 3.570 94 R HA 0.463 4.803 4.340 0.000 0.000 0.233 94 R C -0.229 175.713 176.300 -0.596 0.000 1.492 94 R CA -0.500 55.271 56.100 -0.548 0.000 1.504 94 R CB 0.334 30.416 30.300 -0.364 0.000 1.314 94 R HN 0.634 nan 8.270 nan 0.000 0.687 95 A N 1.630 124.190 122.820 -0.434 0.000 2.492 95 A HA 0.562 4.882 4.320 0.000 0.000 0.254 95 A C 0.025 177.600 177.584 -0.015 0.000 1.091 95 A CA 0.060 52.073 52.037 -0.040 0.000 0.768 95 A CB 0.367 19.721 19.000 0.589 0.000 1.028 95 A HN 0.646 nan 8.150 nan 0.000 0.498 96 A N 2.238 125.046 122.820 -0.020 0.000 2.572 96 A HA 0.659 4.979 4.320 0.000 0.000 0.303 96 A C 0.186 177.763 177.584 -0.012 0.000 1.059 96 A CA 0.257 52.277 52.037 -0.029 0.000 0.788 96 A CB 0.053 18.999 19.000 -0.090 0.000 1.282 96 A HN 2.347 nan 8.150 nan 0.000 0.397 97 S N 0.657 116.369 115.700 0.020 0.000 7.065 97 S HA 0.063 4.533 4.470 0.000 0.000 0.056 97 S C -0.880 173.752 174.600 0.053 0.000 1.410 97 S CA 0.678 58.894 58.200 0.026 0.000 1.148 97 S CB -1.819 61.393 63.200 0.021 0.000 1.338 97 S HN 1.000 nan 8.310 nan 0.000 0.534 98 P HA 0.400 nan 4.420 nan 0.000 0.298 98 P C 0.729 178.077 177.300 0.081 0.000 1.404 98 P CA 0.575 63.732 63.100 0.095 0.000 0.795 98 P CB -0.111 31.663 31.700 0.123 0.000 1.842 99 V N -2.208 117.763 119.914 0.095 0.000 3.596 99 V HA 0.128 4.248 4.120 0.000 0.000 0.289 99 V C 0.189 176.371 176.094 0.147 0.000 1.336 99 V CA 0.126 62.477 62.300 0.085 0.000 1.137 99 V CB -1.488 30.372 31.823 0.063 0.000 0.966 99 V HN 0.320 nan 8.190 nan 0.000 0.428 100 Y N 2.515 122.823 120.300 0.014 0.000 2.406 100 Y HA 0.622 5.172 4.550 0.000 0.000 0.340 100 Y C -0.581 175.345 175.900 0.043 0.000 0.975 100 Y CA -1.142 56.975 58.100 0.028 0.000 1.056 100 Y CB 1.636 40.115 38.460 0.032 0.000 1.210 100 Y HN 0.299 nan 8.280 nan 0.000 0.448 101 Q N 4.977 124.480 119.800 -0.495 0.000 2.263 101 Q HA 0.555 4.895 4.340 0.000 0.000 0.262 101 Q C -1.879 173.822 176.000 -0.498 0.000 0.984 101 Q CA -1.105 54.497 55.803 -0.336 0.000 0.813 101 Q CB 2.974 31.608 28.738 -0.173 0.000 1.299 101 Q HN 0.603 nan 8.270 nan 0.000 0.428 102 K N 0.999 121.208 120.400 -0.318 0.000 2.607 102 K HA 0.450 4.770 4.320 0.000 0.000 0.287 102 K C -2.030 174.548 176.600 -0.038 0.000 0.996 102 K CA -0.276 55.904 56.287 -0.178 0.000 0.876 102 K CB 2.350 34.742 32.500 -0.179 0.000 1.496 102 K HN 0.650 nan 8.250 nan 0.000 0.415 103 E N 1.763 121.948 120.200 -0.025 0.000 2.266 103 E HA 0.713 5.063 4.350 0.000 0.000 0.268 103 E C -1.489 175.112 176.600 0.002 0.000 0.879 103 E CA -0.923 55.414 56.400 -0.105 0.000 0.762 103 E CB 1.050 30.687 29.700 -0.105 0.000 1.199 103 E HN 0.449 nan 8.360 nan 0.000 0.422 104 F N -0.070 119.811 119.950 -0.113 0.000 2.678 104 F HA 0.507 5.034 4.527 0.000 0.000 0.308 104 F C -0.979 174.830 175.800 0.015 0.000 1.118 104 F CA -1.280 56.645 58.000 -0.125 0.000 0.959 104 F CB 0.725 39.462 39.000 -0.439 0.000 1.305 104 F HN 0.107 nan 8.300 nan 0.000 0.443 105 K N 2.206 122.758 120.400 0.254 0.000 2.295 105 K HA 0.518 4.838 4.320 0.000 0.000 0.270 105 K C -0.881 175.906 176.600 0.311 0.000 1.011 105 K CA -0.479 55.928 56.287 0.200 0.000 0.953 105 K CB 0.989 33.593 32.500 0.173 0.000 0.956 105 K HN 0.608 nan 8.250 nan 0.000 0.477 106 L N 3.097 124.460 121.223 0.234 0.000 2.307 106 L HA 0.277 4.617 4.340 0.000 0.000 0.282 106 L C -0.454 176.570 176.870 0.258 0.000 1.051 106 L CA -0.840 54.159 54.840 0.265 0.000 0.804 106 L CB 0.555 42.723 42.059 0.182 0.000 1.197 106 L HN 0.577 nan 8.230 nan 0.000 0.431 107 Y N 3.060 123.429 120.300 0.116 0.000 2.454 107 Y HA 0.237 4.787 4.550 0.000 0.000 0.345 107 Y C 0.492 176.396 175.900 0.006 0.000 0.970 107 Y CA -0.048 58.087 58.100 0.058 0.000 1.204 107 Y CB 0.591 39.054 38.460 0.006 0.000 1.122 107 Y HN 0.660 nan 8.280 nan 0.000 0.514 108 N N 3.196 121.647 118.700 -0.414 0.000 2.499 108 N HA 0.055 4.795 4.740 0.000 0.000 0.182 108 N C -1.276 173.600 175.510 -1.056 0.000 1.034 108 N CA 0.063 52.738 53.050 -0.624 0.000 0.882 108 N CB 0.383 38.686 38.487 -0.307 0.000 1.125 108 N HN 0.361 nan 8.380 nan 0.000 0.436 109 Y N 0.101 120.129 120.300 -0.453 0.000 2.524 109 Y HA 0.368 4.918 4.550 0.000 0.000 0.344 109 Y C 1.074 176.862 175.900 -0.187 0.000 1.012 109 Y CA -1.111 56.821 58.100 -0.279 0.000 1.068 109 Y CB 1.421 39.825 38.460 -0.093 0.000 1.249 109 Y HN -0.251 nan 8.280 nan 0.000 0.468 110 R N 0.801 121.355 120.500 0.090 0.000 2.080 110 R HA -0.189 4.151 4.340 0.000 0.000 0.236 110 R C 1.081 177.513 176.300 0.219 0.000 1.137 110 R CA 2.404 58.632 56.100 0.213 0.000 0.943 110 R CB -0.304 30.081 30.300 0.141 0.000 0.846 110 R HN 0.845 nan 8.270 nan 0.000 0.431 111 D N -1.053 119.446 120.400 0.165 0.000 2.390 111 D HA -0.076 4.564 4.640 0.000 0.000 0.235 111 D C 0.550 176.927 176.300 0.127 0.000 1.040 111 D CA 0.664 54.736 54.000 0.120 0.000 0.923 111 D CB 0.273 41.119 40.800 0.077 0.000 0.886 111 D HN 0.253 nan 8.370 nan 0.000 0.532 112 M N -0.331 119.384 119.600 0.192 0.000 2.306 112 M HA 0.115 4.595 4.480 0.000 0.000 0.292 112 M C 0.542 176.988 176.300 0.243 0.000 1.018 112 M CA -0.222 55.191 55.300 0.189 0.000 1.007 112 M CB -0.177 32.542 32.600 0.199 0.000 1.510 112 M HN -0.178 nan 8.290 nan 0.000 0.537 113 K N 2.932 123.506 120.400 0.290 0.000 2.569 113 K HA -0.018 4.302 4.320 0.000 0.000 0.280 113 K C -0.299 176.355 176.600 0.091 0.000 0.984 113 K CA 1.187 57.584 56.287 0.184 0.000 1.064 113 K CB 0.565 33.100 32.500 0.058 0.000 0.866 113 K HN 0.396 nan 8.250 nan 0.000 0.492 114 E N 1.017 121.245 120.200 0.046 0.000 2.456 114 E HA 0.171 4.521 4.350 0.000 0.000 0.278 114 E C -1.083 175.528 176.600 0.019 0.000 1.034 114 E CA -0.853 55.576 56.400 0.048 0.000 0.846 114 E CB 1.306 31.059 29.700 0.088 0.000 1.460 114 E HN 0.665 nan 8.360 nan 0.000 0.463 115 E N 0.347 120.574 120.200 0.045 0.000 2.232 115 E HA 0.386 4.737 4.350 0.000 0.000 0.264 115 E C -0.719 175.946 176.600 0.108 0.000 0.973 115 E CA -0.589 55.843 56.400 0.053 0.000 0.849 115 E CB 1.318 31.044 29.700 0.043 0.000 1.198 115 E HN 0.451 nan 8.360 nan 0.000 0.407 116 D N 0.103 120.592 120.400 0.147 0.000 2.835 116 D HA -0.176 4.464 4.640 0.000 0.000 0.230 116 D C -1.131 175.368 176.300 0.331 0.000 1.130 116 D CA 0.986 55.137 54.000 0.250 0.000 0.738 116 D CB -0.897 40.022 40.800 0.198 0.000 1.090 116 D HN 0.566 nan 8.370 nan 0.000 0.433 117 M N -0.291 119.482 119.600 0.288 0.000 2.537 117 M HA 0.641 5.121 4.480 0.000 0.000 0.324 117 M C 0.988 177.516 176.300 0.381 0.000 1.187 117 M CA -0.103 55.379 55.300 0.305 0.000 0.993 117 M CB 2.158 34.858 32.600 0.167 0.000 1.666 117 M HN 0.167 nan 8.290 nan 0.000 0.461 118 G N 0.607 109.697 108.800 0.483 0.000 2.816 118 G HA2 0.756 4.716 3.960 0.000 0.000 0.288 118 G HA3 0.756 4.716 3.960 0.000 0.000 0.288 118 G C -1.780 173.387 174.900 0.445 0.000 1.334 118 G CA -0.508 44.868 45.100 0.461 0.000 0.978 118 G HN 0.532 nan 8.290 nan 0.000 0.493 119 V N -0.436 119.723 119.914 0.408 0.000 2.735 119 V HA 0.531 4.651 4.120 0.000 0.000 0.310 119 V C -0.414 175.769 176.094 0.149 0.000 1.061 119 V CA -0.704 61.755 62.300 0.264 0.000 0.913 119 V CB 1.974 33.922 31.823 0.208 0.000 1.005 119 V HN 0.546 nan 8.190 nan 0.000 0.428 120 V N 5.181 125.110 119.914 0.024 0.000 2.394 120 V HA 0.465 4.585 4.120 0.000 0.000 0.282 120 V C -0.100 175.897 176.094 -0.163 0.000 1.031 120 V CA -0.351 61.839 62.300 -0.184 0.000 0.881 120 V CB 1.611 33.199 31.823 -0.391 0.000 0.982 120 V HN 0.640 nan 8.190 nan 0.000 0.451 121 I N 5.753 126.244 120.570 -0.132 0.000 2.306 121 I HA 0.343 4.513 4.170 0.000 0.000 0.288 121 I C -0.605 175.490 176.117 -0.037 0.000 1.036 121 I CA -0.363 60.931 61.300 -0.011 0.000 1.221 121 I CB 0.454 38.487 38.000 0.055 0.000 1.385 121 I HN 0.507 nan 8.210 nan 0.000 0.472 122 Y N 4.319 124.675 120.300 0.094 0.000 2.301 122 Y HA 0.072 4.622 4.550 0.000 0.000 0.328 122 Y C 1.413 177.349 175.900 0.060 0.000 1.242 122 Y CA -0.034 58.130 58.100 0.108 0.000 1.323 122 Y CB 0.516 38.995 38.460 0.032 0.000 1.266 122 Y HN 0.482 nan 8.280 nan 0.000 0.527 123 N N 1.071 119.918 118.700 0.244 0.000 2.409 123 N HA -0.074 4.667 4.740 0.000 0.000 0.179 123 N C -1.188 174.319 175.510 -0.005 0.000 1.032 123 N CA 0.656 53.783 53.050 0.129 0.000 0.898 123 N CB 0.001 38.591 38.487 0.172 0.000 0.971 123 N HN 0.829 nan 8.380 nan 0.000 0.441 124 N N -2.457 116.233 118.700 -0.016 0.000 3.322 124 N HA 0.039 4.779 4.740 0.000 0.000 0.233 124 N C -1.084 174.321 175.510 -0.174 0.000 1.399 124 N CA -0.511 52.432 53.050 -0.178 0.000 0.894 124 N CB 0.143 38.431 38.487 -0.331 0.000 1.440 124 N HN -0.121 nan 8.380 nan 0.000 0.503 125 D N -0.502 119.761 120.400 -0.228 0.000 2.403 125 D HA -0.100 4.540 4.640 0.000 0.000 0.227 125 D C 0.380 176.472 176.300 -0.347 0.000 0.995 125 D CA 1.013 54.847 54.000 -0.276 0.000 0.928 125 D CB -0.118 40.544 40.800 -0.229 0.000 0.887 125 D HN 0.511 nan 8.370 nan 0.000 0.529 126 M N -0.865 118.486 119.600 -0.416 0.000 2.306 126 M HA 0.382 4.862 4.480 0.000 0.000 0.292 126 M C 0.989 176.952 176.300 -0.561 0.000 1.018 126 M CA 0.251 55.145 55.300 -0.677 0.000 1.007 126 M CB 0.230 32.061 32.600 -1.282 0.000 1.510 126 M HN 0.167 nan 8.290 nan 0.000 0.537 127 A N 1.083 123.790 122.820 -0.188 0.000 2.860 127 A HA -0.223 4.097 4.320 0.000 0.000 0.267 127 A C 0.013 177.772 177.584 0.291 0.000 1.421 127 A CA 0.592 52.745 52.037 0.194 0.000 0.831 127 A CB -2.719 16.469 19.000 0.314 0.000 1.041 127 A HN 0.503 nan 8.150 nan 0.000 0.623 128 F N 0.839 120.889 119.950 0.166 0.000 2.427 128 F HA 0.384 4.912 4.527 0.000 0.000 0.352 128 F C -1.112 174.806 175.800 0.197 0.000 1.100 128 F CA -1.957 56.143 58.000 0.166 0.000 1.191 128 F CB 1.015 40.091 39.000 0.127 0.000 1.128 128 F HN 0.141 nan 8.300 nan 0.000 0.533 129 P HA 0.090 nan 4.420 nan 0.000 0.277 129 P C -0.002 177.502 177.300 0.340 0.000 1.240 129 P CA -0.262 63.019 63.100 0.302 0.000 0.798 129 P CB 1.419 33.238 31.700 0.198 0.000 0.979 130 T N 0.470 115.277 114.554 0.422 0.000 2.812 130 T HA -0.093 4.257 4.350 0.000 0.000 0.264 130 T C 1.777 176.621 174.700 0.240 0.000 1.042 130 T CA 1.756 64.141 62.100 0.474 0.000 1.140 130 T CB -0.953 68.311 68.868 0.660 0.000 0.870 130 T HN 0.459 nan 8.240 nan 0.000 0.445 131 T N 2.662 117.317 114.554 0.169 0.000 2.653 131 T HA -0.157 4.193 4.350 0.000 0.000 0.267 131 T C -0.596 174.141 174.700 0.061 0.000 1.037 131 T CA 1.870 64.015 62.100 0.075 0.000 1.159 131 T CB -1.333 67.562 68.868 0.045 0.000 0.859 131 T HN 0.361 nan 8.240 nan 0.000 0.449 132 P HA -0.058 nan 4.420 nan 0.000 0.216 132 P C 1.613 178.936 177.300 0.038 0.000 1.153 132 P CA 1.284 64.415 63.100 0.052 0.000 0.858 132 P CB -0.209 31.513 31.700 0.036 0.000 0.789 133 T N -0.585 113.982 114.554 0.021 0.000 2.812 133 T HA -0.036 4.314 4.350 0.000 0.000 0.264 133 T C 1.706 176.419 174.700 0.023 0.000 1.042 133 T CA 0.921 62.999 62.100 -0.037 0.000 1.140 133 T CB -0.831 67.876 68.868 -0.268 0.000 0.870 133 T HN 0.055 nan 8.240 nan 0.000 0.445 134 L N 0.731 121.946 121.223 -0.012 0.000 2.083 134 L HA -0.109 4.231 4.340 0.000 0.000 0.209 134 L C 2.618 179.519 176.870 0.051 0.000 1.083 134 L CA 1.453 56.278 54.840 -0.026 0.000 0.752 134 L CB -0.598 41.404 42.059 -0.094 0.000 0.899 134 L HN 0.337 nan 8.230 nan 0.000 0.433 135 E N -0.040 120.203 120.200 0.072 0.000 2.152 135 E HA -0.218 4.132 4.350 0.000 0.000 0.192 135 E C 2.106 178.834 176.600 0.213 0.000 0.983 135 E CA 0.723 57.215 56.400 0.153 0.000 0.818 135 E CB -0.042 29.765 29.700 0.178 0.000 0.758 135 E HN 0.257 nan 8.360 nan 0.000 0.467 136 L N -0.051 121.250 121.223 0.130 0.000 1.994 136 L HA -0.153 4.187 4.340 0.000 0.000 0.208 136 L C 1.872 178.727 176.870 -0.025 0.000 1.071 136 L CA 1.672 56.537 54.840 0.041 0.000 0.745 136 L CB -0.281 41.772 42.059 -0.010 0.000 0.892 136 L HN 0.029 nan 8.230 nan 0.000 0.431 137 F N -0.490 119.441 119.950 -0.032 0.000 2.206 137 F HA -0.061 4.467 4.527 0.000 0.000 0.298 137 F C 2.453 178.274 175.800 0.035 0.000 1.090 137 F CA 1.058 59.036 58.000 -0.037 0.000 1.323 137 F CB -1.018 37.911 39.000 -0.119 0.000 1.028 137 F HN 0.167 nan 8.300 nan 0.000 0.492 138 A N -0.023 122.942 122.820 0.240 0.000 1.933 138 A HA -0.083 4.237 4.320 0.000 0.000 0.218 138 A C 2.420 180.260 177.584 0.426 0.000 1.175 138 A CA 1.713 53.910 52.037 0.266 0.000 0.628 138 A CB -1.248 17.797 19.000 0.075 0.000 0.814 138 A HN 0.294 nan 8.150 nan 0.000 0.444 139 A N -0.726 122.372 122.820 0.463 0.000 1.902 139 A HA -0.142 4.178 4.320 0.000 0.000 0.217 139 A C 2.023 179.699 177.584 0.152 0.000 1.181 139 A CA 1.670 53.916 52.037 0.349 0.000 0.623 139 A CB -0.397 18.684 19.000 0.135 0.000 0.818 139 A HN 0.447 nan 8.150 nan 0.000 0.443 140 E N 0.058 120.283 120.200 0.042 0.000 2.047 140 E HA -0.127 4.223 4.350 0.000 0.000 0.191 140 E C 2.084 178.680 176.600 -0.007 0.000 0.987 140 E CA 0.980 57.355 56.400 -0.041 0.000 0.799 140 E CB -0.365 29.232 29.700 -0.172 0.000 0.752 140 E HN 0.673 nan 8.360 nan 0.000 0.449 141 L N 0.257 121.479 121.223 -0.002 0.000 2.083 141 L HA -0.183 4.158 4.340 0.000 0.000 0.209 141 L C 2.539 179.431 176.870 0.037 0.000 1.083 141 L CA 1.192 55.958 54.840 -0.124 0.000 0.752 141 L CB -0.500 41.253 42.059 -0.510 0.000 0.899 141 L HN 0.064 nan 8.230 nan 0.000 0.433 142 A N -0.290 122.691 122.820 0.268 0.000 1.930 142 A HA -0.235 4.085 4.320 0.000 0.000 0.217 142 A C 2.255 179.934 177.584 0.159 0.000 1.175 142 A CA 1.657 53.920 52.037 0.376 0.000 0.627 142 A CB -0.420 18.889 19.000 0.515 0.000 0.815 142 A HN 0.459 nan 8.150 nan 0.000 0.443 143 E N -0.109 120.145 120.200 0.090 0.000 2.077 143 E HA -0.145 4.205 4.350 0.000 0.000 0.193 143 E C 1.905 178.495 176.600 -0.016 0.000 0.989 143 E CA 1.029 57.442 56.400 0.021 0.000 0.800 143 E CB -0.200 29.496 29.700 -0.007 0.000 0.746 143 E HN 0.612 nan 8.360 nan 0.000 0.452 144 L N 0.598 121.804 121.223 -0.028 0.000 2.056 144 L HA -0.178 4.162 4.340 0.000 0.000 0.207 144 L C 2.623 179.439 176.870 -0.090 0.000 1.078 144 L CA 1.259 56.063 54.840 -0.060 0.000 0.749 144 L CB -0.386 41.635 42.059 -0.064 0.000 0.901 144 L HN 0.103 nan 8.230 nan 0.000 0.433 145 K N 0.812 121.154 120.400 -0.098 0.000 2.103 145 K HA -0.253 4.067 4.320 0.000 0.000 0.207 145 K C 1.895 178.374 176.600 -0.202 0.000 1.048 145 K CA 1.752 57.909 56.287 -0.216 0.000 0.930 145 K CB -0.183 32.116 32.500 -0.335 0.000 0.716 145 K HN 0.311 nan 8.250 nan 0.000 0.444 146 E N -0.055 120.079 120.200 -0.109 0.000 2.072 146 E HA -0.118 4.232 4.350 0.000 0.000 0.191 146 E C 1.972 178.526 176.600 -0.077 0.000 0.985 146 E CA 1.307 57.663 56.400 -0.074 0.000 0.801 146 E CB -0.105 29.584 29.700 -0.018 0.000 0.750 146 E HN 0.410 nan 8.360 nan 0.000 0.452 147 I N 0.866 121.391 120.570 -0.076 0.000 2.226 147 I HA -0.282 3.888 4.170 0.000 0.000 0.245 147 I C 2.388 178.443 176.117 -0.103 0.000 1.100 147 I CA 0.935 62.188 61.300 -0.079 0.000 1.374 147 I CB -0.238 37.718 38.000 -0.074 0.000 1.057 147 I HN 0.212 nan 8.210 nan 0.000 0.413 148 I N 0.098 120.594 120.570 -0.123 0.000 2.226 148 I HA -0.292 3.878 4.170 0.000 0.000 0.245 148 I C 2.672 178.710 176.117 -0.132 0.000 1.100 148 I CA 1.219 62.431 61.300 -0.145 0.000 1.374 148 I CB -0.251 37.655 38.000 -0.157 0.000 1.057 148 I HN 0.146 nan 8.210 nan 0.000 0.413 149 S N 0.158 115.784 115.700 -0.122 0.000 2.359 149 S HA -0.160 4.310 4.470 0.000 0.000 0.224 149 S C 2.109 176.668 174.600 -0.068 0.000 1.035 149 S CA 1.337 59.482 58.200 -0.092 0.000 1.018 149 S CB -0.262 62.890 63.200 -0.080 0.000 0.876 149 S HN 0.218 nan 8.310 nan 0.000 0.448 150 V N 2.788 122.663 119.914 -0.066 0.000 2.332 150 V HA -0.207 3.913 4.120 0.000 0.000 0.248 150 V C 2.292 178.348 176.094 -0.063 0.000 1.055 150 V CA 1.838 64.106 62.300 -0.054 0.000 1.038 150 V CB -0.681 31.111 31.823 -0.051 0.000 0.651 150 V HN 0.580 nan 8.190 nan 0.000 0.450 151 N N 0.108 118.752 118.700 -0.093 0.000 2.171 151 N HA -0.207 4.533 4.740 0.000 0.000 0.184 151 N C 2.047 177.492 175.510 -0.107 0.000 1.021 151 N CA 1.558 54.536 53.050 -0.119 0.000 0.854 151 N CB 0.065 38.438 38.487 -0.191 0.000 0.994 151 N HN 0.786 nan 8.380 nan 0.000 0.426 152 Q N 0.114 119.855 119.800 -0.099 0.000 2.084 152 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 152 Q C 1.622 177.626 176.000 0.007 0.000 0.978 152 Q CA 1.144 56.930 55.803 -0.028 0.000 0.844 152 Q CB -0.524 28.201 28.738 -0.021 0.000 0.898 152 Q HN 0.321 nan 8.270 nan 0.000 0.426 153 N N 0.731 119.422 118.700 -0.014 0.000 2.244 153 N HA -0.074 4.667 4.740 0.000 0.000 0.183 153 N C 1.697 177.206 175.510 -0.002 0.000 1.016 153 N CA 1.036 54.083 53.050 -0.006 0.000 0.866 153 N CB -0.040 38.439 38.487 -0.014 0.000 0.980 153 N HN 0.431 nan 8.380 nan 0.000 0.430 154 A N 0.856 123.670 122.820 -0.009 0.000 2.125 154 A HA -0.106 4.214 4.320 0.000 0.000 0.219 154 A C 1.878 179.471 177.584 0.015 0.000 1.156 154 A CA 0.885 52.919 52.037 -0.005 0.000 0.671 154 A CB -0.138 18.853 19.000 -0.015 0.000 0.794 154 A HN 0.277 nan 8.150 nan 0.000 0.459 155 Q N 0.003 119.826 119.800 0.038 0.000 2.437 155 Q HA -0.052 4.288 4.340 0.000 0.000 0.210 155 Q C 1.326 177.344 176.000 0.030 0.000 0.972 155 Q CA 0.983 56.824 55.803 0.063 0.000 0.903 155 Q CB -0.234 28.576 28.738 0.120 0.000 0.967 155 Q HN 0.702 nan 8.270 nan 0.000 0.486 156 K N 0.548 120.956 120.400 0.014 0.000 2.418 156 K HA -0.010 4.310 4.320 0.000 0.000 0.195 156 K C 0.580 177.172 176.600 -0.012 0.000 1.035 156 K CA 0.966 57.252 56.287 -0.001 0.000 1.003 156 K CB 0.443 32.940 32.500 -0.005 0.000 0.793 156 K HN 0.161 nan 8.250 nan 0.000 0.494 157 T N -1.614 112.934 114.554 -0.009 0.000 3.504 157 T HA 0.236 4.586 4.350 0.000 0.000 0.286 157 T C -2.124 172.570 174.700 -0.009 0.000 1.530 157 T CA -1.398 60.691 62.100 -0.017 0.000 1.652 157 T CB 1.114 69.969 68.868 -0.021 0.000 0.895 157 T HN -0.125 nan 8.240 nan 0.000 0.674 158 P HA 0.158 nan 4.420 nan 0.000 0.227 158 P C 0.112 177.418 177.300 0.009 0.000 1.161 158 P CA 0.163 63.266 63.100 0.005 0.000 0.788 158 P CB 0.394 32.098 31.700 0.005 0.000 0.822 159 V N 1.679 121.591 119.914 -0.004 0.000 2.604 159 V HA 0.405 4.525 4.120 0.000 0.000 0.305 159 V C -0.184 175.916 176.094 0.010 0.000 1.043 159 V CA -0.825 61.478 62.300 0.006 0.000 0.888 159 V CB 2.791 34.599 31.823 -0.025 0.000 0.995 159 V HN -0.022 nan 8.190 nan 0.000 0.429 160 L N 5.791 127.057 121.223 0.071 0.000 2.406 160 L HA 0.650 4.990 4.340 0.000 0.000 0.272 160 L C -1.357 175.619 176.870 0.177 0.000 0.980 160 L CA -0.383 54.507 54.840 0.083 0.000 0.831 160 L CB 1.711 43.805 42.059 0.058 0.000 1.253 160 L HN 0.628 nan 8.230 nan 0.000 0.406 161 I N 5.188 125.814 120.570 0.094 0.000 2.378 161 I HA 0.436 4.606 4.170 0.000 0.000 0.291 161 I C -0.020 176.166 176.117 0.115 0.000 0.992 161 I CA -0.589 60.772 61.300 0.101 0.000 1.154 161 I CB 1.919 39.926 38.000 0.012 0.000 1.315 161 I HN 0.519 nan 8.210 nan 0.000 0.448 162 R N 5.504 126.119 120.500 0.192 0.000 2.229 162 R HA 0.726 5.066 4.340 0.000 0.000 0.328 162 R C -1.004 175.355 176.300 0.098 0.000 1.009 162 R CA -0.377 55.822 56.100 0.165 0.000 0.864 162 R CB 1.301 31.775 30.300 0.289 0.000 1.085 162 R HN 0.777 nan 8.270 nan 0.000 0.453 163 A N 4.890 127.748 122.820 0.064 0.000 2.363 163 A HA 0.152 4.472 4.320 0.000 0.000 0.296 163 A C 0.115 177.745 177.584 0.077 0.000 1.237 163 A CA -0.842 51.232 52.037 0.063 0.000 0.773 163 A CB 0.830 19.828 19.000 -0.002 0.000 1.153 163 A HN 0.936 nan 8.150 nan 0.000 0.473 164 N N 2.087 120.843 118.700 0.093 0.000 2.197 164 N HA -0.081 4.659 4.740 0.000 0.000 0.184 164 N C -0.472 175.091 175.510 0.088 0.000 1.030 164 N CA 0.802 53.899 53.050 0.079 0.000 0.851 164 N CB 0.176 38.707 38.487 0.073 0.000 1.003 164 N HN 0.635 nan 8.380 nan 0.000 0.430 165 D N 1.249 121.720 120.400 0.119 0.000 2.359 165 D HA 0.037 4.677 4.640 0.000 0.000 0.250 165 D C -0.233 176.163 176.300 0.160 0.000 1.264 165 D CA 0.213 54.284 54.000 0.119 0.000 0.911 165 D CB 0.728 41.601 40.800 0.122 0.000 1.056 165 D HN 0.324 nan 8.370 nan 0.000 0.499 166 N N 1.535 120.296 118.700 0.101 0.000 2.166 166 N HA -0.035 4.705 4.740 0.000 0.000 0.222 166 N C 1.230 176.766 175.510 0.044 0.000 1.282 166 N CA -0.260 52.851 53.050 0.102 0.000 0.890 166 N CB 0.369 38.901 38.487 0.075 0.000 1.114 166 N HN 0.255 nan 8.380 nan 0.000 0.494 167 N N 0.080 118.792 118.700 0.020 0.000 2.137 167 N HA -0.272 4.468 4.740 0.000 0.000 0.190 167 N C 1.485 176.968 175.510 -0.045 0.000 1.017 167 N CA 1.271 54.318 53.050 -0.005 0.000 0.859 167 N CB 0.202 38.688 38.487 -0.002 0.000 1.002 167 N HN 0.232 nan 8.380 nan 0.000 0.428 168 Q N 0.745 120.483 119.800 -0.103 0.000 1.868 168 Q HA 0.071 4.411 4.340 0.000 0.000 0.233 168 Q C -0.061 175.826 176.000 -0.189 0.000 0.967 168 Q CA 0.933 56.582 55.803 -0.257 0.000 0.863 168 Q CB -0.593 27.759 28.738 -0.643 0.000 0.907 168 Q HN 0.261 nan 8.270 nan 0.000 0.442 169 L N 0.814 121.937 121.223 -0.167 0.000 2.322 169 L HA 0.513 4.853 4.340 0.000 0.000 0.279 169 L C -0.779 176.222 176.870 0.218 0.000 1.036 169 L CA -0.160 54.696 54.840 0.026 0.000 0.807 169 L CB 1.759 43.830 42.059 0.021 0.000 1.226 169 L HN 0.355 nan 8.230 nan 0.000 0.433 170 S N 4.456 120.257 115.700 0.168 0.000 2.452 170 S HA 0.254 4.725 4.470 0.000 0.000 0.284 170 S C 1.171 175.817 174.600 0.076 0.000 1.171 170 S CA -0.573 57.696 58.200 0.116 0.000 1.064 170 S CB 0.220 63.457 63.200 0.061 0.000 0.967 170 S HN 0.822 nan 8.310 nan 0.000 0.484 171 L N 4.276 125.441 121.223 -0.098 0.000 2.046 171 L HA -0.075 4.265 4.340 0.000 0.000 0.208 171 L C 2.380 179.231 176.870 -0.031 0.000 1.077 171 L CA 1.626 56.261 54.840 -0.342 0.000 0.747 171 L CB -0.365 41.413 42.059 -0.467 0.000 0.896 171 L HN 0.682 nan 8.230 nan 0.000 0.432 172 K N -0.075 120.341 120.400 0.027 0.000 2.097 172 K HA -0.273 4.047 4.320 0.000 0.000 0.206 172 K C 2.055 178.716 176.600 0.102 0.000 1.049 172 K CA 1.576 57.916 56.287 0.088 0.000 0.933 172 K CB -0.168 32.354 32.500 0.037 0.000 0.717 172 K HN 0.152 nan 8.250 nan 0.000 0.442 173 Q N -0.043 119.796 119.800 0.066 0.000 2.119 173 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 173 Q C 1.838 177.876 176.000 0.064 0.000 0.972 173 Q CA 1.385 57.227 55.803 0.066 0.000 0.847 173 Q CB -0.218 28.553 28.738 0.056 0.000 0.903 173 Q HN 0.178 nan 8.270 nan 0.000 0.433 174 V N 0.117 120.050 119.914 0.032 0.000 2.332 174 V HA -0.295 3.825 4.120 0.000 0.000 0.248 174 V C 1.760 177.802 176.094 -0.087 0.000 1.055 174 V CA 2.046 64.325 62.300 -0.034 0.000 1.038 174 V CB -0.714 31.035 31.823 -0.124 0.000 0.651 174 V HN 0.406 nan 8.190 nan 0.000 0.450 175 Y N 0.414 120.715 120.300 0.001 0.000 2.220 175 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 175 Y C 2.647 178.596 175.900 0.082 0.000 1.129 175 Y CA 1.531 59.636 58.100 0.009 0.000 1.161 175 Y CB -0.314 38.115 38.460 -0.052 0.000 0.997 175 Y HN 0.277 nan 8.280 nan 0.000 0.522 176 N N 0.210 119.027 118.700 0.195 0.000 2.149 176 N HA -0.184 4.556 4.740 0.000 0.000 0.188 176 N C 1.349 176.931 175.510 0.121 0.000 1.019 176 N CA 1.483 54.615 53.050 0.136 0.000 0.857 176 N CB -0.316 38.226 38.487 0.091 0.000 0.997 176 N HN 0.561 nan 8.380 nan 0.000 0.426 177 Q N -0.529 119.337 119.800 0.111 0.000 2.425 177 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 177 Q C 0.000 176.069 176.000 0.115 0.000 0.933 177 Q CA -0.245 55.611 55.803 0.088 0.000 0.939 177 Q CB -0.005 28.772 28.738 0.065 0.000 1.044 177 Q HN 0.431 nan 8.270 nan 0.000 0.513 178 Y N 2.789 123.091 120.300 0.005 0.000 2.865 178 Y HA -0.181 4.369 4.550 0.000 0.000 0.338 178 Y C 0.674 176.581 175.900 0.011 0.000 1.269 178 Y CA -0.178 57.919 58.100 -0.005 0.000 1.585 178 Y CB 0.584 39.052 38.460 0.014 0.000 1.224 178 Y HN 0.156 nan 8.280 nan 0.000 0.554 179 E N 3.347 123.282 120.200 -0.442 0.000 2.474 179 E HA 0.179 4.529 4.350 0.000 0.000 0.194 179 E C 1.436 177.663 176.600 -0.622 0.000 1.041 179 E CA 0.453 56.609 56.400 -0.406 0.000 0.874 179 E CB 0.004 29.584 29.700 -0.200 0.000 0.914 179 E HN 0.845 nan 8.360 nan 0.000 0.498 180 G N 1.194 109.170 108.800 -1.375 0.000 2.179 180 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 180 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 180 G C 0.423 175.139 174.900 -0.306 0.000 1.010 180 G CA 0.555 45.134 45.100 -0.869 0.000 0.736 180 G HN 0.340 nan 8.290 nan 0.000 0.513 181 N N 0.199 118.756 118.700 -0.238 0.000 2.236 181 N HA 0.486 5.226 4.740 0.000 0.000 0.196 181 N C 0.712 176.214 175.510 -0.014 0.000 1.114 181 N CA 0.998 53.994 53.050 -0.089 0.000 0.859 181 N CB 0.875 39.317 38.487 -0.076 0.000 0.982 181 N HN 1.231 nan 8.380 nan 0.000 0.493 182 A N 0.655 123.502 122.820 0.044 0.000 2.544 182 A HA 0.507 4.827 4.320 0.000 0.000 0.291 182 A C -2.896 174.812 177.584 0.207 0.000 1.055 182 A CA -0.886 51.212 52.037 0.100 0.000 0.651 182 A CB 0.225 19.266 19.000 0.068 0.000 1.296 182 A HN -0.171 nan 8.150 nan 0.000 0.431 183 P HA 0.257 nan 4.420 nan 0.000 0.266 183 P C -0.261 177.093 177.300 0.089 0.000 1.193 183 P CA -0.104 63.057 63.100 0.101 0.000 0.770 183 P CB 0.328 32.057 31.700 0.049 0.000 0.836 184 V N 4.401 124.259 119.914 -0.093 0.000 2.585 184 V HA 0.032 4.152 4.120 0.000 0.000 0.296 184 V C 0.634 176.659 176.094 -0.115 0.000 1.035 184 V CA 0.653 62.787 62.300 -0.276 0.000 1.084 184 V CB -0.358 31.083 31.823 -0.638 0.000 0.953 184 V HN 0.319 nan 8.190 nan 0.000 0.483 185 I N 5.830 126.372 120.570 -0.047 0.000 2.436 185 I HA 0.362 4.532 4.170 0.000 0.000 0.289 185 I C -0.885 175.287 176.117 0.092 0.000 1.010 185 I CA -0.424 60.890 61.300 0.024 0.000 1.098 185 I CB 1.727 39.750 38.000 0.038 0.000 1.266 185 I HN 0.487 nan 8.210 nan 0.000 0.434 186 F N 7.134 127.038 119.950 -0.076 0.000 2.311 186 F HA 0.722 5.249 4.527 0.000 0.000 0.371 186 F C -0.237 175.560 175.800 -0.005 0.000 1.083 186 F CA -1.067 56.902 58.000 -0.052 0.000 1.113 186 F CB 0.690 39.659 39.000 -0.052 0.000 1.349 186 F HN 0.436 nan 8.300 nan 0.000 0.470 187 A N 4.641 127.385 122.820 -0.128 0.000 2.331 187 A HA 0.729 5.049 4.320 0.000 0.000 0.320 187 A C -1.709 175.781 177.584 -0.156 0.000 1.138 187 A CA -0.463 51.475 52.037 -0.165 0.000 0.790 187 A CB 0.715 19.678 19.000 -0.062 0.000 1.206 187 A HN 0.882 nan 8.150 nan 0.000 0.470 188 H N 0.420 119.319 119.070 -0.286 0.000 3.139 188 H HA 0.221 4.777 4.556 0.000 0.000 0.325 188 H C 0.629 175.856 175.328 -0.168 0.000 1.146 188 H CA 0.147 56.062 56.048 -0.221 0.000 1.351 188 H CB 1.108 30.706 29.762 -0.274 0.000 2.005 188 H HN 0.751 nan 8.280 nan 0.000 0.517 189 E N 2.893 122.514 120.200 -0.966 0.000 2.267 189 E HA -0.117 4.233 4.350 0.000 0.000 0.197 189 E C 0.930 177.244 176.600 -0.475 0.000 0.998 189 E CA 1.258 57.293 56.400 -0.608 0.000 0.830 189 E CB 0.084 29.515 29.700 -0.448 0.000 0.751 189 E HN 0.434 nan 8.360 nan 0.000 0.491 190 A N 1.205 123.683 122.820 -0.570 0.000 2.379 190 A HA 0.264 4.584 4.320 0.000 0.000 0.236 190 A C 0.562 178.182 177.584 0.061 0.000 1.272 190 A CA -0.435 51.587 52.037 -0.025 0.000 0.886 190 A CB -0.106 19.044 19.000 0.250 0.000 0.962 190 A HN 0.159 nan 8.150 nan 0.000 0.504 191 L N 1.912 123.135 121.223 -0.001 0.000 2.325 191 L HA 0.162 4.502 4.340 0.000 0.000 0.284 191 L C -0.178 176.688 176.870 -0.007 0.000 1.089 191 L CA -0.697 54.139 54.840 -0.007 0.000 0.836 191 L CB 0.276 42.275 42.059 -0.099 0.000 1.184 191 L HN 0.315 nan 8.230 nan 0.000 0.444 192 D N 1.274 121.686 120.400 0.020 0.000 2.274 192 D HA -0.033 4.607 4.640 0.000 0.000 0.256 192 D C 1.153 177.464 176.300 0.018 0.000 1.274 192 D CA 0.348 54.358 54.000 0.016 0.000 0.998 192 D CB 0.564 41.380 40.800 0.026 0.000 1.139 192 D HN 0.564 nan 8.370 nan 0.000 0.540 193 S N -1.226 114.484 115.700 0.016 0.000 2.517 193 S HA -0.028 4.442 4.470 0.000 0.000 0.214 193 S C 0.824 175.438 174.600 0.023 0.000 0.991 193 S CA 0.124 58.333 58.200 0.015 0.000 0.906 193 S CB 0.304 63.508 63.200 0.006 0.000 0.789 193 S HN 0.216 nan 8.310 nan 0.000 0.513 194 D N 1.308 121.727 120.400 0.031 0.000 2.349 194 D HA 0.321 4.961 4.640 0.000 0.000 0.214 194 D C 1.498 177.835 176.300 0.061 0.000 1.063 194 D CA 0.140 54.162 54.000 0.038 0.000 0.847 194 D CB 0.288 41.110 40.800 0.036 0.000 0.933 194 D HN 0.328 nan 8.370 nan 0.000 0.513 195 S N 0.136 115.883 115.700 0.078 0.000 2.365 195 S HA -0.113 4.357 4.470 0.000 0.000 0.225 195 S C 1.002 175.690 174.600 0.147 0.000 1.039 195 S CA 0.745 59.021 58.200 0.126 0.000 1.033 195 S CB 0.420 63.714 63.200 0.156 0.000 0.887 195 S HN 0.226 nan 8.310 nan 0.000 0.447 196 I N 0.744 121.389 120.570 0.124 0.000 2.569 196 I HA 0.526 4.696 4.170 0.000 0.000 0.296 196 I C -0.296 175.831 176.117 0.017 0.000 1.028 196 I CA -0.615 60.739 61.300 0.091 0.000 1.082 196 I CB 1.857 39.931 38.000 0.124 0.000 1.264 196 I HN 0.160 nan 8.210 nan 0.000 0.429 197 E N 4.437 124.623 120.200 -0.023 0.000 2.307 197 E HA 0.509 4.859 4.350 0.000 0.000 0.280 197 E C -2.014 174.433 176.600 -0.255 0.000 0.900 197 E CA -0.433 55.861 56.400 -0.176 0.000 0.790 197 E CB 2.113 31.690 29.700 -0.204 0.000 1.261 197 E HN 0.292 nan 8.360 nan 0.000 0.405 198 V N 4.890 124.610 119.914 -0.324 0.000 2.483 198 V HA 0.540 4.660 4.120 0.000 0.000 0.295 198 V C -0.655 175.207 176.094 -0.387 0.000 1.035 198 V CA -0.433 61.735 62.300 -0.219 0.000 0.896 198 V CB 0.762 32.525 31.823 -0.099 0.000 0.986 198 V HN 0.537 nan 8.190 nan 0.000 0.447 199 F N 2.978 122.921 119.950 -0.012 0.000 2.532 199 F HA 0.589 5.116 4.527 0.000 0.000 0.321 199 F C 0.356 176.147 175.800 -0.015 0.000 1.089 199 F CA -1.047 56.947 58.000 -0.011 0.000 0.926 199 F CB 1.768 40.761 39.000 -0.012 0.000 1.168 199 F HN 0.172 nan 8.300 nan 0.000 0.459 200 K N 1.447 121.948 120.400 0.169 0.000 2.253 200 K HA 0.314 4.634 4.320 0.000 0.000 0.277 200 K C 0.281 176.935 176.600 0.090 0.000 1.053 200 K CA -0.151 56.191 56.287 0.093 0.000 0.892 200 K CB 1.011 33.544 32.500 0.056 0.000 1.102 200 K HN 0.762 nan 8.250 nan 0.000 0.469 201 T N -1.527 113.063 114.554 0.060 0.000 3.355 201 T HA 0.051 4.401 4.350 0.000 0.000 0.276 201 T C 0.092 174.803 174.700 0.019 0.000 1.003 201 T CA -0.843 61.276 62.100 0.031 0.000 0.943 201 T CB -0.277 68.598 68.868 0.010 0.000 1.158 201 T HN 0.441 nan 8.240 nan 0.000 0.513 202 D N 1.407 121.823 120.400 0.026 0.000 2.389 202 D HA 0.377 5.017 4.640 0.000 0.000 0.247 202 D C -0.253 176.061 176.300 0.023 0.000 1.128 202 D CA -0.548 53.467 54.000 0.024 0.000 0.884 202 D CB 1.415 42.232 40.800 0.028 0.000 1.194 202 D HN 0.347 nan 8.370 nan 0.000 0.441 203 A N 3.468 126.303 122.820 0.024 0.000 2.260 203 A HA 0.506 4.826 4.320 0.000 0.000 0.314 203 A C -2.332 175.271 177.584 0.033 0.000 1.257 203 A CA -1.533 50.513 52.037 0.016 0.000 0.871 203 A CB 0.357 19.357 19.000 -0.001 0.000 1.166 203 A HN 0.428 nan 8.150 nan 0.000 0.522 204 P HA -0.101 nan 4.420 nan 0.000 0.261 204 P C -0.820 176.512 177.300 0.053 0.000 1.165 204 P CA 0.706 63.832 63.100 0.044 0.000 0.759 204 P CB -0.023 31.687 31.700 0.018 0.000 0.772 205 Y N 4.540 124.833 120.300 -0.012 0.000 2.531 205 Y HA 0.247 4.797 4.550 0.000 0.000 0.347 205 Y C 1.104 176.994 175.900 -0.015 0.000 1.024 205 Y CA 0.153 58.245 58.100 -0.015 0.000 1.306 205 Y CB 0.341 38.793 38.460 -0.013 0.000 1.149 205 Y HN 0.212 nan 8.280 nan 0.000 0.527 206 V N 2.873 122.538 119.914 -0.415 0.000 3.252 206 V HA 0.114 4.234 4.120 0.000 0.000 0.320 206 V C 0.980 176.857 176.094 -0.361 0.000 1.459 206 V CA 0.227 62.375 62.300 -0.254 0.000 1.095 206 V CB -0.423 31.314 31.823 -0.144 0.000 0.997 206 V HN 0.597 nan 8.190 nan 0.000 0.469 207 V N 3.085 122.543 119.914 -0.760 0.000 2.282 207 V HA -0.276 3.844 4.120 0.000 0.000 0.249 207 V C 2.808 178.793 176.094 -0.182 0.000 1.057 207 V CA 3.076 65.085 62.300 -0.486 0.000 1.032 207 V CB -0.647 30.828 31.823 -0.580 0.000 0.645 207 V HN 0.879 nan 8.190 nan 0.000 0.447 208 D N 0.316 120.703 120.400 -0.022 0.000 2.144 208 D HA -0.227 4.413 4.640 0.000 0.000 0.199 208 D C 1.904 178.209 176.300 0.009 0.000 0.984 208 D CA 1.493 55.532 54.000 0.065 0.000 0.834 208 D CB -0.461 40.434 40.800 0.159 0.000 0.955 208 D HN 0.425 nan 8.370 nan 0.000 0.465 209 K N 0.180 120.573 120.400 -0.011 0.000 2.025 209 K HA 0.028 4.348 4.320 0.000 0.000 0.207 209 K C 2.516 179.095 176.600 -0.036 0.000 1.049 209 K CA 0.702 56.979 56.287 -0.016 0.000 0.933 209 K CB -0.242 32.247 32.500 -0.017 0.000 0.714 209 K HN 0.159 nan 8.250 nan 0.000 0.438 210 L N 1.384 122.566 121.223 -0.068 0.000 2.042 210 L HA -0.250 4.090 4.340 0.000 0.000 0.210 210 L C 2.329 179.163 176.870 -0.058 0.000 1.076 210 L CA 1.253 56.050 54.840 -0.072 0.000 0.749 210 L CB -0.574 41.422 42.059 -0.105 0.000 0.893 210 L HN 0.280 nan 8.230 nan 0.000 0.432 211 N N 0.133 118.798 118.700 -0.057 0.000 2.166 211 N HA -0.163 4.577 4.740 0.000 0.000 0.186 211 N C 1.753 177.250 175.510 -0.022 0.000 1.019 211 N CA 1.376 54.399 53.050 -0.045 0.000 0.856 211 N CB -0.015 38.450 38.487 -0.036 0.000 0.993 211 N HN 0.290 nan 8.380 nan 0.000 0.426 212 A N -0.208 122.606 122.820 -0.010 0.000 1.930 212 A HA -0.156 4.164 4.320 0.000 0.000 0.217 212 A C 2.160 179.750 177.584 0.011 0.000 1.175 212 A CA 1.603 53.644 52.037 0.006 0.000 0.627 212 A CB -0.767 18.238 19.000 0.009 0.000 0.815 212 A HN 0.464 nan 8.150 nan 0.000 0.443 213 Q N 0.299 120.098 119.800 -0.001 0.000 2.079 213 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 213 Q C 1.972 177.981 176.000 0.016 0.000 0.974 213 Q CA 2.235 58.041 55.803 0.004 0.000 0.840 213 Q CB -0.330 28.400 28.738 -0.014 0.000 0.898 213 Q HN 0.643 nan 8.270 nan 0.000 0.430 214 K N -0.283 120.116 120.400 -0.002 0.000 2.103 214 K HA -0.159 4.161 4.320 0.000 0.000 0.207 214 K C 1.539 178.178 176.600 0.064 0.000 1.048 214 K CA 1.762 58.050 56.287 0.002 0.000 0.930 214 K CB -0.138 32.334 32.500 -0.047 0.000 0.716 214 K HN 0.383 nan 8.250 nan 0.000 0.444 215 N N -0.180 118.555 118.700 0.059 0.000 2.244 215 N HA -0.115 4.625 4.740 0.000 0.000 0.183 215 N C 1.675 177.281 175.510 0.159 0.000 1.016 215 N CA 0.795 53.914 53.050 0.116 0.000 0.866 215 N CB -0.072 38.455 38.487 0.067 0.000 0.980 215 N HN 0.247 nan 8.380 nan 0.000 0.430 216 A N 0.631 123.513 122.820 0.104 0.000 1.898 216 A HA -0.066 4.255 4.320 0.000 0.000 0.216 216 A C 2.352 180.013 177.584 0.128 0.000 1.181 216 A CA 1.032 53.126 52.037 0.095 0.000 0.620 216 A CB -0.708 18.328 19.000 0.060 0.000 0.819 216 A HN 0.087 nan 8.150 nan 0.000 0.442 217 V N -1.085 118.913 119.914 0.141 0.000 2.343 217 V HA -0.259 3.861 4.120 0.000 0.000 0.247 217 V C 2.259 178.517 176.094 0.274 0.000 1.051 217 V CA 1.767 64.188 62.300 0.202 0.000 1.036 217 V CB -0.906 30.992 31.823 0.127 0.000 0.654 217 V HN 0.856 nan 8.190 nan 0.000 0.451 218 W N 1.200 122.524 121.300 0.041 0.000 2.358 218 W HA -0.194 4.466 4.660 0.000 0.000 0.303 218 W C 2.182 178.682 176.519 -0.031 0.000 1.208 218 W CA 1.810 59.151 57.345 -0.006 0.000 1.274 218 W CB -0.296 29.149 29.460 -0.026 0.000 1.138 218 W HN 0.352 nan 8.180 nan 0.000 0.515 219 N N 0.705 119.445 118.700 0.067 0.000 2.331 219 N HA -0.166 4.574 4.740 0.000 0.000 0.180 219 N C 1.617 177.055 175.510 -0.120 0.000 1.019 219 N CA 1.336 54.350 53.050 -0.060 0.000 0.881 219 N CB -0.592 37.924 38.487 0.049 0.000 0.972 219 N HN 0.439 nan 8.380 nan 0.000 0.435 220 E N 0.349 120.527 120.200 -0.036 0.000 2.072 220 E HA -0.162 4.188 4.350 0.000 0.000 0.191 220 E C 1.810 178.235 176.600 -0.292 0.000 0.985 220 E CA 0.832 57.219 56.400 -0.022 0.000 0.801 220 E CB 0.059 29.887 29.700 0.214 0.000 0.750 220 E HN 0.071 nan 8.360 nan 0.000 0.452 221 M N 0.239 119.500 119.600 -0.565 0.000 2.086 221 M HA -0.179 4.301 4.480 0.000 0.000 0.261 221 M C 1.944 177.864 176.300 -0.632 0.000 1.067 221 M CA 1.540 56.264 55.300 -0.960 0.000 1.116 221 M CB -0.179 31.845 32.600 -0.960 0.000 1.348 221 M HN 0.109 nan 8.290 nan 0.000 0.407 222 M N -0.889 118.317 119.600 -0.657 0.000 2.108 222 M HA -0.174 4.306 4.480 0.000 0.000 0.261 222 M C 2.151 178.272 176.300 -0.298 0.000 1.066 222 M CA 1.987 56.973 55.300 -0.524 0.000 1.107 222 M CB -2.155 30.149 32.600 -0.493 0.000 1.356 222 M HN 0.289 nan 8.290 nan 0.000 0.406 223 T N 0.466 114.894 114.554 -0.211 0.000 2.746 223 T HA -0.159 4.191 4.350 0.000 0.000 0.267 223 T C 1.572 176.240 174.700 -0.053 0.000 1.039 223 T CA 1.235 63.268 62.100 -0.112 0.000 1.142 223 T CB -0.468 68.365 68.868 -0.058 0.000 0.866 223 T HN 0.351 nan 8.240 nan 0.000 0.444 224 F N 1.113 120.937 119.950 -0.209 0.000 2.216 224 F HA -0.037 4.490 4.527 0.000 0.000 0.300 224 F C 1.427 177.190 175.800 -0.063 0.000 1.085 224 F CA 0.844 58.775 58.000 -0.115 0.000 1.326 224 F CB -0.067 38.808 39.000 -0.208 0.000 1.027 224 F HN 0.042 nan 8.300 nan 0.000 0.497 225 L N 0.498 121.692 121.223 -0.049 0.000 2.591 225 L HA 0.311 4.651 4.340 0.000 0.000 0.228 225 L C 1.813 178.541 176.870 -0.236 0.000 1.133 225 L CA 0.881 55.578 54.840 -0.239 0.000 0.880 225 L CB -1.041 40.837 42.059 -0.302 0.000 1.033 225 L HN 0.372 nan 8.230 nan 0.000 0.450 226 G N -0.053 108.644 108.800 -0.172 0.000 2.147 226 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 226 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 226 G C 0.430 175.171 174.900 -0.264 0.000 1.005 226 G CA 0.238 45.227 45.100 -0.185 0.000 0.713 226 G HN 0.323 nan 8.290 nan 0.000 0.515 227 I N -0.268 120.150 120.570 -0.253 0.000 2.440 227 I HA 0.519 4.689 4.170 0.000 0.000 0.294 227 I C 0.756 176.747 176.117 -0.211 0.000 0.995 227 I CA -0.289 60.854 61.300 -0.260 0.000 1.306 227 I CB 1.685 39.512 38.000 -0.289 0.000 1.407 227 I HN 0.445 nan 8.210 nan 0.000 0.501 248 E N 2.167 122.358 120.200 -0.015 0.000 2.038 248 E HA -0.250 4.100 4.350 0.000 0.000 0.195 248 E C 1.257 177.849 176.600 -0.012 0.000 1.000 248 E CA 1.547 57.940 56.400 -0.011 0.000 0.803 248 E CB 0.231 29.928 29.700 -0.005 0.000 0.750 248 E HN 0.558 nan 8.360 nan 0.000 0.448 249 Q N 0.202 119.996 119.800 -0.011 0.000 2.077 249 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 249 Q C 2.423 178.409 176.000 -0.022 0.000 0.989 249 Q CA 1.955 57.752 55.803 -0.009 0.000 0.853 249 Q CB -0.225 28.511 28.738 -0.003 0.000 0.907 249 Q HN 0.456 nan 8.270 nan 0.000 0.418 250 I N 0.422 120.969 120.570 -0.039 0.000 2.142 250 I HA -0.275 3.895 4.170 0.000 0.000 0.240 250 I C 2.411 178.479 176.117 -0.083 0.000 1.078 250 I CA 1.303 62.562 61.300 -0.069 0.000 1.343 250 I CB -0.381 37.568 38.000 -0.085 0.000 1.046 250 I HN 0.123 nan 8.210 nan 0.000 0.405 251 E N 0.252 120.407 120.200 -0.075 0.000 2.077 251 E HA -0.177 4.173 4.350 0.000 0.000 0.193 251 E C 2.306 178.911 176.600 0.009 0.000 0.989 251 E CA 1.347 57.705 56.400 -0.071 0.000 0.800 251 E CB -0.451 29.223 29.700 -0.044 0.000 0.746 251 E HN 0.497 nan 8.360 nan 0.000 0.452 252 S N 0.391 116.097 115.700 0.010 0.000 2.383 252 S HA -0.116 4.354 4.470 0.000 0.000 0.227 252 S C 2.196 176.821 174.600 0.041 0.000 1.026 252 S CA 1.142 59.359 58.200 0.029 0.000 0.981 252 S CB -0.221 62.984 63.200 0.009 0.000 0.818 252 S HN 0.348 nan 8.310 nan 0.000 0.472 253 S N 0.922 116.634 115.700 0.019 0.000 2.383 253 S HA -0.013 4.457 4.470 0.000 0.000 0.227 253 S C 2.147 176.837 174.600 0.150 0.000 1.026 253 S CA 1.010 59.215 58.200 0.009 0.000 0.981 253 S CB -0.662 62.507 63.200 -0.053 0.000 0.818 253 S HN 0.644 nan 8.310 nan 0.000 0.472 254 G N 1.028 109.933 108.800 0.176 0.000 2.402 254 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 254 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 254 G C 1.452 176.756 174.900 0.673 0.000 1.162 254 G CA 1.317 46.681 45.100 0.439 0.000 0.777 254 G HN 0.447 nan 8.290 nan 0.000 0.539 255 T N 0.828 115.643 114.554 0.435 0.000 2.759 255 T HA -0.134 4.216 4.350 0.000 0.000 0.269 255 T C 2.536 177.322 174.700 0.143 0.000 1.042 255 T CA 1.199 63.466 62.100 0.278 0.000 1.140 255 T CB -0.239 68.719 68.868 0.149 0.000 0.864 255 T HN 0.052 nan 8.240 nan 0.000 0.455 256 V N 0.538 120.515 119.914 0.106 0.000 2.453 256 V HA -0.174 3.946 4.120 0.000 0.000 0.252 256 V C 1.956 177.955 176.094 -0.159 0.000 1.068 256 V CA 1.733 63.985 62.300 -0.080 0.000 1.070 256 V CB -0.659 31.041 31.823 -0.205 0.000 0.664 256 V HN 0.479 nan 8.190 nan 0.000 0.461 257 F N -1.599 118.380 119.950 0.047 0.000 2.262 257 F HA 0.073 4.600 4.527 0.000 0.000 0.292 257 F C 2.070 177.690 175.800 -0.300 0.000 1.081 257 F CA 0.898 58.909 58.000 0.019 0.000 1.355 257 F CB -0.375 38.846 39.000 0.368 0.000 1.069 257 F HN -0.025 nan 8.300 nan 0.000 0.506 258 L N 0.848 121.999 121.223 -0.119 0.000 2.017 258 L HA -0.257 4.083 4.340 0.000 0.000 0.208 258 L C 2.594 179.252 176.870 -0.352 0.000 1.073 258 L CA 1.792 56.316 54.840 -0.525 0.000 0.745 258 L CB -0.497 41.298 42.059 -0.440 0.000 0.894 258 L HN 0.192 nan 8.230 nan 0.000 0.432 259 K N -0.622 119.671 120.400 -0.178 0.000 2.020 259 K HA -0.266 4.054 4.320 0.000 0.000 0.212 259 K C 2.172 178.680 176.600 -0.154 0.000 1.050 259 K CA 2.217 58.417 56.287 -0.145 0.000 0.929 259 K CB -0.369 32.074 32.500 -0.095 0.000 0.714 259 K HN 0.171 nan 8.250 nan 0.000 0.443 260 S N 0.078 115.691 115.700 -0.145 0.000 2.370 260 S HA -0.138 4.332 4.470 0.000 0.000 0.226 260 S C 2.063 176.616 174.600 -0.078 0.000 1.033 260 S CA 1.504 59.648 58.200 -0.094 0.000 1.011 260 S CB -0.200 62.959 63.200 -0.068 0.000 0.852 260 S HN 0.406 nan 8.310 nan 0.000 0.457 261 R N 0.458 120.852 120.500 -0.177 0.000 2.075 261 R HA 0.006 4.346 4.340 0.000 0.000 0.232 261 R C 2.431 178.614 176.300 -0.195 0.000 1.126 261 R CA 1.599 57.592 56.100 -0.177 0.000 0.963 261 R CB -0.151 29.884 30.300 -0.443 0.000 0.858 261 R HN 0.538 nan 8.270 nan 0.000 0.435 262 E N 0.061 120.105 120.200 -0.259 0.000 2.077 262 E HA -0.253 4.097 4.350 0.000 0.000 0.193 262 E C 1.875 178.400 176.600 -0.125 0.000 0.989 262 E CA 1.187 57.458 56.400 -0.214 0.000 0.800 262 E CB -0.048 29.531 29.700 -0.202 0.000 0.746 262 E HN 0.410 nan 8.360 nan 0.000 0.452 263 E N 1.008 121.146 120.200 -0.105 0.000 2.038 263 E HA -0.233 4.117 4.350 0.000 0.000 0.195 263 E C 2.087 178.655 176.600 -0.053 0.000 1.000 263 E CA 1.224 57.575 56.400 -0.082 0.000 0.803 263 E CB -0.110 29.537 29.700 -0.087 0.000 0.750 263 E HN 0.204 nan 8.360 nan 0.000 0.448 264 A N 0.642 123.453 122.820 -0.015 0.000 1.933 264 A HA -0.199 4.121 4.320 0.000 0.000 0.218 264 A C 2.500 180.086 177.584 0.002 0.000 1.175 264 A CA 1.339 53.386 52.037 0.017 0.000 0.628 264 A CB -1.186 17.856 19.000 0.069 0.000 0.814 264 A HN 0.598 nan 8.150 nan 0.000 0.444 265 C N -0.477 118.831 119.300 0.013 0.000 2.422 265 C HA -0.071 4.389 4.460 0.000 0.000 0.279 265 C C 2.576 177.552 174.990 -0.023 0.000 1.305 265 C CA 1.443 60.472 59.018 0.019 0.000 1.757 265 C CB -1.106 26.615 27.740 -0.033 0.000 1.962 265 C HN 0.602 nan 8.230 nan 0.000 0.499 266 E N 0.716 120.897 120.200 -0.032 0.000 2.112 266 E HA -0.091 4.259 4.350 0.000 0.000 0.190 266 E C 2.205 178.813 176.600 0.013 0.000 0.979 266 E CA 0.894 57.282 56.400 -0.021 0.000 0.814 266 E CB -0.353 29.325 29.700 -0.036 0.000 0.762 266 E HN 0.676 nan 8.360 nan 0.000 0.460 267 K N 0.498 120.909 120.400 0.019 0.000 2.057 267 K HA -0.029 4.291 4.320 0.000 0.000 0.207 267 K C 2.304 178.972 176.600 0.112 0.000 1.049 267 K CA 0.898 57.256 56.287 0.118 0.000 0.931 267 K CB -0.141 32.397 32.500 0.064 0.000 0.714 267 K HN 0.084 nan 8.250 nan 0.000 0.440 268 I N 1.635 122.209 120.570 0.007 0.000 2.226 268 I HA -0.303 3.867 4.170 0.000 0.000 0.245 268 I C 1.712 177.838 176.117 0.015 0.000 1.100 268 I CA 1.406 62.686 61.300 -0.033 0.000 1.374 268 I CB -0.354 37.475 38.000 -0.286 0.000 1.057 268 I HN 0.274 nan 8.210 nan 0.000 0.413 269 N N -0.053 118.647 118.700 -0.001 0.000 2.331 269 N HA -0.202 4.538 4.740 0.000 0.000 0.180 269 N C 1.780 177.299 175.510 0.016 0.000 1.019 269 N CA 0.710 53.770 53.050 0.016 0.000 0.881 269 N CB 0.050 38.538 38.487 0.003 0.000 0.972 269 N HN 0.418 nan 8.380 nan 0.000 0.435 270 E N 1.235 121.443 120.200 0.012 0.000 2.042 270 E HA -0.052 4.298 4.350 0.000 0.000 0.189 270 E C 2.083 178.608 176.600 -0.124 0.000 0.974 270 E CA 0.224 56.625 56.400 0.002 0.000 0.806 270 E CB 0.093 29.848 29.700 0.092 0.000 0.769 270 E HN 0.161 nan 8.360 nan 0.000 0.451 271 L N 0.342 121.390 121.223 -0.292 0.000 2.042 271 L HA -0.194 4.146 4.340 0.000 0.000 0.210 271 L C 1.057 177.633 176.870 -0.491 0.000 1.076 271 L CA 1.850 56.285 54.840 -0.676 0.000 0.749 271 L CB -0.269 41.202 42.059 -0.981 0.000 0.893 271 L HN 0.367 nan 8.230 nan 0.000 0.432 272 Y N -0.980 119.302 120.300 -0.030 0.000 2.531 272 Y HA 0.297 4.847 4.550 0.000 0.000 0.249 272 Y C 1.479 177.399 175.900 0.033 0.000 1.168 272 Y CA 0.118 58.245 58.100 0.045 0.000 1.226 272 Y CB 0.271 38.837 38.460 0.178 0.000 1.177 272 Y HN 0.323 nan 8.280 nan 0.000 0.527 273 G N 1.385 110.245 108.800 0.101 0.000 2.323 273 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 273 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 273 G C -0.373 174.572 174.900 0.075 0.000 1.040 273 G CA 0.043 45.185 45.100 0.069 0.000 0.942 273 G HN 0.138 nan 8.290 nan 0.000 0.506 274 L N -0.619 120.648 121.223 0.075 0.000 2.635 274 L HA 0.609 4.949 4.340 0.000 0.000 0.250 274 L C 1.218 178.095 176.870 0.012 0.000 1.117 274 L CA -0.632 54.226 54.840 0.030 0.000 0.834 274 L CB 0.944 42.999 42.059 -0.006 0.000 1.544 274 L HN 0.305 nan 8.230 nan 0.000 0.511 275 N N -0.497 118.202 118.700 -0.002 0.000 2.588 275 N HA 0.157 4.897 4.740 0.000 0.000 0.298 275 N C -1.048 174.466 175.510 0.007 0.000 1.718 275 N CA -0.106 52.946 53.050 0.002 0.000 0.888 275 N CB 0.958 39.447 38.487 0.004 0.000 1.389 275 N HN 0.335 nan 8.380 nan 0.000 0.491 276 V N 0.341 120.262 119.914 0.011 0.000 2.732 276 V HA 0.498 4.618 4.120 0.000 0.000 0.297 276 V C -0.615 175.511 176.094 0.053 0.000 1.060 276 V CA 0.026 62.363 62.300 0.061 0.000 1.038 276 V CB 1.081 32.961 31.823 0.096 0.000 1.003 276 V HN 0.143 nan 8.190 nan 0.000 0.481 277 K N 4.384 124.815 120.400 0.051 0.000 2.477 277 K HA 0.819 5.139 4.320 0.000 0.000 0.255 277 K C -1.695 174.752 176.600 -0.254 0.000 0.952 277 K CA -0.905 55.332 56.287 -0.083 0.000 0.826 277 K CB 2.351 34.806 32.500 -0.074 0.000 1.331 277 K HN 0.571 nan 8.250 nan 0.000 0.437 278 V N 0.419 120.038 119.914 -0.492 0.000 2.680 278 V HA 0.626 4.746 4.120 0.000 0.000 0.309 278 V C -0.556 175.255 176.094 -0.472 0.000 1.052 278 V CA -0.899 60.917 62.300 -0.806 0.000 0.908 278 V CB 1.295 32.320 31.823 -1.329 0.000 1.001 278 V HN 0.961 nan 8.190 nan 0.000 0.431 279 K N 1.783 121.970 120.400 -0.355 0.000 2.579 279 K HA 0.605 4.925 4.320 0.000 0.000 0.284 279 K C -1.516 175.061 176.600 -0.039 0.000 0.990 279 K CA -0.908 55.269 56.287 -0.183 0.000 0.880 279 K CB 1.577 34.032 32.500 -0.074 0.000 1.488 279 K HN 0.304 nan 8.250 nan 0.000 0.425 280 F N 1.974 121.997 119.950 0.121 0.000 2.538 280 F HA 0.179 4.706 4.527 0.000 0.000 0.371 280 F C 2.126 177.948 175.800 0.038 0.000 1.087 280 F CA -0.120 57.938 58.000 0.096 0.000 1.250 280 F CB 1.001 40.036 39.000 0.059 0.000 1.110 280 F HN 0.690 nan 8.300 nan 0.000 0.570 281 R N 2.767 123.379 120.500 0.187 0.000 2.091 281 R HA -0.215 4.125 4.340 0.000 0.000 0.238 281 R C 0.222 176.615 176.300 0.156 0.000 1.136 281 R CA 1.205 57.387 56.100 0.137 0.000 0.959 281 R CB -0.244 30.121 30.300 0.109 0.000 0.856 281 R HN 0.629 nan 8.270 nan 0.000 0.437 282 Y N 1.184 121.517 120.300 0.056 0.000 2.365 282 Y HA 0.104 4.654 4.550 0.000 0.000 0.340 282 Y C 0.072 175.992 175.900 0.034 0.000 1.016 282 Y CA -0.319 57.795 58.100 0.023 0.000 1.196 282 Y CB 0.998 39.445 38.460 -0.021 0.000 1.167 282 Y HN 0.147 nan 8.280 nan 0.000 0.509 283 D N 4.010 124.097 120.400 -0.522 0.000 3.361 283 D HA 0.371 5.011 4.640 0.000 0.000 0.202 283 D C -1.396 174.586 176.300 -0.530 0.000 1.208 283 D CA 0.316 54.089 54.000 -0.378 0.000 1.397 283 D CB 0.519 41.222 40.800 -0.161 0.000 0.948 283 D HN 0.431 nan 8.370 nan 0.000 0.167 284 I N -0.146 120.226 120.570 -0.329 0.000 2.246 284 I HA 0.360 4.530 4.170 0.000 0.000 0.315 284 I C -1.767 174.275 176.117 -0.124 0.000 2.349 284 I CA -0.291 60.869 61.300 -0.234 0.000 0.976 284 I CB 0.555 38.450 38.000 -0.174 0.000 1.851 284 I HN 0.198 nan 8.210 nan 0.000 0.624 285 V N 0.000 119.863 119.914 -0.086 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 285 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556