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 1fw1_1_A DATA FIRST_RESID 5 DATA SEQUENCE KPILYSYFRS SCSWRVRIAL ALKGIDYKTV PINLIKDGGQ QFSKDFQALN DATA SEQUENCE PMKQVPTLKI DGITIHQSLA IIEYLEETRP TPRLLPQDPK KRASVRMISD DATA SEQUENCE LIAGGIQPLQ NLSVLKQVGE EMQLTWAQNA ITCGFNALEQ ILQSTAGIYC DATA SEQUENCE VGDEVTMADL CLVPQVANAE RFKVDLTPYP TISSINKRLL VLEAFQVSHP DATA SEQUENCE CRQPDTPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.640 176.600 0.066 0.000 0.988 5 K CA 0.000 56.316 56.287 0.048 0.000 0.838 5 K CB 0.000 32.520 32.500 0.033 0.000 1.064 6 P HA 0.163 nan 4.420 nan 0.000 0.271 6 P C -0.733 176.637 177.300 0.115 0.000 1.216 6 P CA -0.405 62.756 63.100 0.101 0.000 0.771 6 P CB 0.382 32.148 31.700 0.111 0.000 0.864 7 I N 3.801 124.421 120.570 0.083 0.000 2.339 7 I HA 0.290 4.461 4.170 0.001 0.000 0.290 7 I C -0.155 175.970 176.117 0.013 0.000 0.994 7 I CA -0.834 60.483 61.300 0.029 0.000 1.191 7 I CB 0.941 38.934 38.000 -0.011 0.000 1.343 7 I HN 0.249 nan 8.210 nan 0.000 0.458 8 L N 8.222 129.435 121.223 -0.017 0.000 2.305 8 L HA 0.474 4.815 4.340 0.001 0.000 0.284 8 L C -1.202 175.603 176.870 -0.108 0.000 1.013 8 L CA -0.253 54.587 54.840 -0.000 0.000 0.819 8 L CB 0.958 43.000 42.059 -0.028 0.000 1.227 8 L HN 0.251 nan 8.230 nan 0.000 0.417 9 Y N 3.915 124.301 120.300 0.143 0.000 2.365 9 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 9 Y C 0.692 176.674 175.900 0.136 0.000 1.016 9 Y CA 0.171 58.375 58.100 0.173 0.000 1.196 9 Y CB 1.385 40.028 38.460 0.304 0.000 1.167 9 Y HN 0.699 nan 8.280 nan 0.000 0.509 10 S N 3.174 118.977 115.700 0.173 0.000 2.618 10 S HA 0.618 5.088 4.470 0.001 0.000 0.277 10 S C -2.266 172.440 174.600 0.177 0.000 1.138 10 S CA -0.620 57.670 58.200 0.151 0.000 0.844 10 S CB 1.174 64.448 63.200 0.123 0.000 1.127 10 S HN 0.430 nan 8.310 nan 0.000 0.474 11 Y N 3.515 123.808 120.300 -0.012 0.000 2.361 11 Y HA 0.425 4.975 4.550 0.001 0.000 0.337 11 Y C 0.632 176.474 175.900 -0.096 0.000 0.965 11 Y CA -1.921 56.146 58.100 -0.055 0.000 1.091 11 Y CB 0.832 39.204 38.460 -0.146 0.000 1.182 11 Y HN 0.751 nan 8.280 nan 0.000 0.450 12 F N 3.020 122.666 119.950 -0.506 0.000 2.236 12 F HA -0.047 4.480 4.527 0.001 0.000 0.302 12 F C 1.369 176.826 175.800 -0.572 0.000 1.073 12 F CA 1.290 59.003 58.000 -0.479 0.000 1.336 12 F CB -0.011 38.756 39.000 -0.389 0.000 1.040 12 F HN 0.368 nan 8.300 nan 0.000 0.507 13 R N 1.460 120.771 120.500 -1.983 0.000 2.466 13 R HA 0.191 4.531 4.340 0.001 0.000 0.279 13 R C -0.195 175.803 176.300 -0.503 0.000 0.976 13 R CA 0.470 55.819 56.100 -1.251 0.000 1.081 13 R CB -0.274 29.130 30.300 -1.493 0.000 1.215 13 R HN 0.454 nan 8.270 nan 0.000 0.546 14 S N -0.640 114.884 115.700 -0.292 0.000 2.457 14 S HA 0.125 4.595 4.470 0.001 0.000 0.289 14 S C 1.265 175.904 174.600 0.066 0.000 1.163 14 S CA -0.457 57.744 58.200 0.002 0.000 1.078 14 S CB 1.934 65.203 63.200 0.114 0.000 0.987 14 S HN 0.173 nan 8.310 nan 0.000 0.482 15 S N 2.024 117.791 115.700 0.110 0.000 2.382 15 S HA -0.155 4.315 4.470 0.001 0.000 0.228 15 S C 1.773 176.461 174.600 0.147 0.000 1.027 15 S CA 1.078 59.381 58.200 0.173 0.000 0.991 15 S CB -1.387 61.897 63.200 0.141 0.000 0.823 15 S HN 0.829 nan 8.310 nan 0.000 0.469 16 C N 1.804 121.169 119.300 0.108 0.000 2.413 16 C HA 0.021 4.481 4.460 0.001 0.000 0.277 16 C C 3.218 178.267 174.990 0.097 0.000 1.265 16 C CA 0.938 60.009 59.018 0.088 0.000 1.752 16 C CB -1.757 26.031 27.740 0.079 0.000 1.998 16 C HN 0.651 nan 8.230 nan 0.000 0.489 17 S N -0.769 115.000 115.700 0.116 0.000 2.371 17 S HA -0.143 4.328 4.470 0.001 0.000 0.224 17 S C 1.513 176.211 174.600 0.163 0.000 1.029 17 S CA 0.882 59.150 58.200 0.114 0.000 0.978 17 S CB -0.395 62.865 63.200 0.100 0.000 0.833 17 S HN 0.796 nan 8.310 nan 0.000 0.466 18 W N 3.527 124.802 121.300 -0.042 0.000 2.342 18 W HA -0.102 4.558 4.660 0.000 0.000 0.297 18 W C 1.980 178.452 176.519 -0.079 0.000 1.213 18 W CA 1.057 58.366 57.345 -0.060 0.000 1.251 18 W CB -0.702 28.715 29.460 -0.071 0.000 1.136 18 W HN 0.241 nan 8.180 nan 0.000 0.526 19 R N -0.578 119.965 120.500 0.072 0.000 2.083 19 R HA -0.179 4.161 4.340 0.001 0.000 0.237 19 R C 2.056 178.320 176.300 -0.059 0.000 1.137 19 R CA 2.173 58.229 56.100 -0.075 0.000 0.951 19 R CB -1.158 29.117 30.300 -0.041 0.000 0.851 19 R HN 0.103 nan 8.270 nan 0.000 0.434 20 V N 1.085 120.992 119.914 -0.012 0.000 2.453 20 V HA -0.183 3.937 4.120 0.001 0.000 0.247 20 V C 2.317 178.354 176.094 -0.095 0.000 1.048 20 V CA 1.558 63.826 62.300 -0.053 0.000 1.049 20 V CB -0.524 31.274 31.823 -0.041 0.000 0.672 20 V HN 0.289 nan 8.190 nan 0.000 0.457 21 R N -0.127 120.358 120.500 -0.025 0.000 2.091 21 R HA -0.130 4.210 4.340 0.001 0.000 0.238 21 R C 2.245 178.554 176.300 0.016 0.000 1.136 21 R CA 1.738 57.840 56.100 0.002 0.000 0.959 21 R CB -0.522 29.876 30.300 0.163 0.000 0.856 21 R HN 0.438 nan 8.270 nan 0.000 0.437 22 I N 0.680 121.234 120.570 -0.027 0.000 2.179 22 I HA -0.269 3.901 4.170 0.001 0.000 0.242 22 I C 2.658 178.657 176.117 -0.196 0.000 1.088 22 I CA 1.389 62.552 61.300 -0.227 0.000 1.357 22 I CB -0.414 37.225 38.000 -0.601 0.000 1.051 22 I HN 0.171 nan 8.210 nan 0.000 0.409 23 A N 0.701 123.427 122.820 -0.157 0.000 1.933 23 A HA -0.138 4.183 4.320 0.001 0.000 0.218 23 A C 2.297 179.836 177.584 -0.074 0.000 1.175 23 A CA 1.374 53.345 52.037 -0.111 0.000 0.628 23 A CB -0.809 18.139 19.000 -0.087 0.000 0.814 23 A HN 0.385 nan 8.150 nan 0.000 0.444 24 L N -0.915 120.254 121.223 -0.090 0.000 2.093 24 L HA -0.168 4.173 4.340 0.001 0.000 0.208 24 L C 3.071 179.968 176.870 0.045 0.000 1.085 24 L CA 1.014 55.819 54.840 -0.057 0.000 0.755 24 L CB -0.468 41.441 42.059 -0.251 0.000 0.904 24 L HN 0.433 nan 8.230 nan 0.000 0.435 25 A N -0.009 122.845 122.820 0.057 0.000 1.898 25 A HA -0.128 4.192 4.320 0.001 0.000 0.216 25 A C 2.237 179.841 177.584 0.033 0.000 1.181 25 A CA 1.220 53.302 52.037 0.076 0.000 0.620 25 A CB -0.651 18.394 19.000 0.076 0.000 0.819 25 A HN 0.328 nan 8.150 nan 0.000 0.442 26 L N -0.619 120.598 121.223 -0.010 0.000 2.083 26 L HA -0.150 4.190 4.340 0.001 0.000 0.209 26 L C 2.010 178.880 176.870 0.002 0.000 1.083 26 L CA 1.131 55.966 54.840 -0.008 0.000 0.752 26 L CB -0.256 41.781 42.059 -0.038 0.000 0.899 26 L HN 0.189 nan 8.230 nan 0.000 0.433 27 K N 0.248 120.648 120.400 -0.001 0.000 2.487 27 K HA 0.106 4.426 4.320 0.001 0.000 0.192 27 K C 1.184 177.796 176.600 0.020 0.000 1.027 27 K CA 0.775 57.064 56.287 0.002 0.000 1.054 27 K CB -0.186 32.310 32.500 -0.007 0.000 0.824 27 K HN 0.355 nan 8.250 nan 0.000 0.510 28 G N 2.251 111.072 108.800 0.036 0.000 2.273 28 G HA2 -0.264 3.697 3.960 0.001 0.000 0.280 28 G HA3 -0.264 3.697 3.960 0.001 0.000 0.280 28 G C 0.019 174.953 174.900 0.058 0.000 1.047 28 G CA 0.084 45.212 45.100 0.045 0.000 0.869 28 G HN 0.315 nan 8.290 nan 0.000 0.502 29 I N 0.759 121.379 120.570 0.084 0.000 2.315 29 I HA 0.234 4.404 4.170 0.001 0.000 0.291 29 I C -0.170 176.058 176.117 0.185 0.000 1.006 29 I CA -0.811 60.551 61.300 0.104 0.000 1.265 29 I CB 1.020 39.072 38.000 0.086 0.000 1.387 29 I HN -0.039 nan 8.210 nan 0.000 0.475 30 D N 6.710 127.188 120.400 0.130 0.000 2.350 30 D HA 0.275 4.916 4.640 0.001 0.000 0.249 30 D C -0.854 175.552 176.300 0.176 0.000 1.119 30 D CA 0.494 54.553 54.000 0.100 0.000 0.886 30 D CB 1.175 41.989 40.800 0.022 0.000 1.195 30 D HN 0.394 nan 8.370 nan 0.000 0.437 31 Y N -1.200 119.100 120.300 -0.000 0.000 2.588 31 Y HA 0.458 5.008 4.550 0.000 0.000 0.343 31 Y C -0.617 175.271 175.900 -0.020 0.000 1.065 31 Y CA -1.430 56.666 58.100 -0.005 0.000 1.038 31 Y CB 1.350 39.810 38.460 0.001 0.000 1.297 31 Y HN 0.065 nan 8.280 nan 0.000 0.467 32 K N 1.613 122.063 120.400 0.085 0.000 2.156 32 K HA 0.538 4.858 4.320 0.001 0.000 0.271 32 K C -0.778 175.854 176.600 0.054 0.000 0.995 32 K CA -0.437 55.838 56.287 -0.019 0.000 0.890 32 K CB 1.175 33.663 32.500 -0.022 0.000 1.073 32 K HN 0.926 nan 8.250 nan 0.000 0.454 33 T N -0.158 114.388 114.554 -0.013 0.000 2.829 33 T HA 0.428 4.779 4.350 0.001 0.000 0.282 33 T C -0.425 174.229 174.700 -0.077 0.000 0.990 33 T CA -0.877 61.232 62.100 0.015 0.000 1.028 33 T CB 1.404 70.302 68.868 0.050 0.000 0.951 33 T HN 0.203 nan 8.240 nan 0.000 0.460 34 V N 5.628 125.443 119.914 -0.166 0.000 2.357 34 V HA 0.399 4.519 4.120 0.001 0.000 0.281 34 V C -2.190 173.883 176.094 -0.035 0.000 1.015 34 V CA -1.958 60.242 62.300 -0.166 0.000 0.827 34 V CB 1.352 32.919 31.823 -0.426 0.000 1.018 34 V HN 0.839 nan 8.190 nan 0.000 0.432 35 P HA 0.314 nan 4.420 nan 0.000 0.275 35 P C -0.951 176.397 177.300 0.079 0.000 1.227 35 P CA -0.118 63.039 63.100 0.095 0.000 0.781 35 P CB 1.490 33.258 31.700 0.113 0.000 0.906 36 I N 2.604 123.200 120.570 0.044 0.000 2.448 36 I HA 0.225 4.396 4.170 0.001 0.000 0.281 36 I C 0.495 176.506 176.117 -0.177 0.000 1.027 36 I CA -0.777 60.436 61.300 -0.144 0.000 1.111 36 I CB 0.571 38.303 38.000 -0.448 0.000 1.236 36 I HN 0.401 nan 8.210 nan 0.000 0.452 37 N N 5.840 124.446 118.700 -0.157 0.000 2.416 37 N HA 0.155 4.895 4.740 0.001 0.000 0.265 37 N C 1.009 176.201 175.510 -0.529 0.000 1.195 37 N CA -0.218 52.666 53.050 -0.277 0.000 0.943 37 N CB 0.799 39.243 38.487 -0.071 0.000 1.115 37 N HN 0.536 nan 8.380 nan 0.000 0.481 38 L N 3.792 124.395 121.223 -1.034 0.000 2.552 38 L HA 0.028 4.368 4.340 0.001 0.000 0.227 38 L C 1.204 177.828 176.870 -0.410 0.000 1.146 38 L CA 0.547 54.960 54.840 -0.712 0.000 0.858 38 L CB -0.076 41.529 42.059 -0.757 0.000 0.969 38 L HN 0.737 nan 8.230 nan 0.000 0.451 39 I N -1.381 118.981 120.570 -0.346 0.000 4.032 39 I HA 0.010 4.180 4.170 0.001 0.000 0.313 39 I C 0.636 176.724 176.117 -0.049 0.000 1.272 39 I CA 0.032 61.255 61.300 -0.128 0.000 1.307 39 I CB 0.362 38.330 38.000 -0.053 0.000 1.155 39 I HN 0.004 nan 8.210 nan 0.000 0.431 40 K N 3.470 123.841 120.400 -0.049 0.000 2.294 40 K HA 0.039 4.359 4.320 0.001 0.000 0.288 40 K C -0.672 175.930 176.600 0.003 0.000 1.072 40 K CA 0.275 56.557 56.287 -0.008 0.000 0.960 40 K CB 0.051 32.553 32.500 0.002 0.000 1.043 40 K HN 0.131 nan 8.250 nan 0.000 0.455 41 D N 2.558 122.966 120.400 0.014 0.000 2.746 41 D HA -0.176 4.464 4.640 0.001 0.000 0.236 41 D C 0.800 177.130 176.300 0.050 0.000 1.129 41 D CA 1.387 55.401 54.000 0.023 0.000 0.691 41 D CB -1.343 39.469 40.800 0.021 0.000 1.077 41 D HN 1.021 nan 8.370 nan 0.000 0.432 42 G N -1.284 107.561 108.800 0.074 0.000 2.195 42 G HA2 0.102 4.062 3.960 0.001 0.000 0.246 42 G HA3 0.102 4.062 3.960 0.001 0.000 0.246 42 G C 0.834 175.899 174.900 0.276 0.000 0.984 42 G CA 0.760 45.977 45.100 0.194 0.000 0.633 42 G HN 1.679 nan 8.290 nan 0.000 0.525 43 G N -0.760 108.082 108.800 0.071 0.000 2.880 43 G HA2 0.011 3.971 3.960 0.001 0.000 0.617 43 G HA3 0.011 3.971 3.960 0.001 0.000 0.617 43 G C 0.453 175.315 174.900 -0.063 0.000 1.493 43 G CA 0.654 45.717 45.100 -0.061 0.000 0.916 43 G HN 1.239 nan 8.290 nan 0.000 0.553 44 Q N 0.171 119.877 119.800 -0.158 0.000 2.488 44 Q HA -0.059 4.282 4.340 0.001 0.000 0.211 44 Q C 2.546 178.401 176.000 -0.242 0.000 0.967 44 Q CA 1.301 57.023 55.803 -0.135 0.000 0.926 44 Q CB -0.019 28.636 28.738 -0.139 0.000 0.992 44 Q HN 0.775 nan 8.270 nan 0.000 0.506 45 Q N 0.069 119.587 119.800 -0.471 0.000 2.500 45 Q HA -0.116 4.224 4.340 0.001 0.000 0.213 45 Q C 0.678 176.429 176.000 -0.415 0.000 0.974 45 Q CA 1.237 56.681 55.803 -0.600 0.000 0.918 45 Q CB -0.085 28.182 28.738 -0.786 0.000 0.980 45 Q HN 0.517 nan 8.270 nan 0.000 0.505 46 F N 1.568 121.542 119.950 0.040 0.000 2.706 46 F HA 0.162 4.690 4.527 0.001 0.000 0.308 46 F C 1.141 176.973 175.800 0.053 0.000 1.095 46 F CA -0.387 57.642 58.000 0.049 0.000 1.244 46 F CB 0.542 39.546 39.000 0.006 0.000 1.063 46 F HN -0.014 nan 8.300 nan 0.000 0.582 47 S N 0.819 116.629 115.700 0.184 0.000 2.566 47 S HA -0.001 4.469 4.470 0.001 0.000 0.280 47 S C 1.148 175.825 174.600 0.129 0.000 1.343 47 S CA -0.539 57.742 58.200 0.136 0.000 1.036 47 S CB 0.919 64.182 63.200 0.105 0.000 0.866 47 S HN 0.317 nan 8.310 nan 0.000 0.526 48 K N 1.149 121.603 120.400 0.089 0.000 2.152 48 K HA -0.149 4.171 4.320 0.001 0.000 0.206 48 K C 1.350 177.977 176.600 0.044 0.000 1.048 48 K CA 1.884 58.207 56.287 0.060 0.000 0.933 48 K CB -0.285 32.240 32.500 0.041 0.000 0.721 48 K HN 0.667 nan 8.250 nan 0.000 0.447 49 D N 0.399 120.837 120.400 0.063 0.000 2.120 49 D HA -0.138 4.502 4.640 0.001 0.000 0.202 49 D C 1.828 178.145 176.300 0.028 0.000 0.972 49 D CA 0.887 54.916 54.000 0.047 0.000 0.837 49 D CB -0.319 40.526 40.800 0.076 0.000 0.989 49 D HN 0.090 nan 8.370 nan 0.000 0.469 50 F N 1.882 121.804 119.950 -0.046 0.000 2.171 50 F HA -0.147 4.381 4.527 0.000 0.000 0.300 50 F C 2.569 178.302 175.800 -0.112 0.000 1.090 50 F CA 1.279 59.221 58.000 -0.095 0.000 1.293 50 F CB -0.188 38.754 39.000 -0.096 0.000 1.013 50 F HN -0.153 nan 8.300 nan 0.000 0.486 51 Q N 0.065 119.822 119.800 -0.072 0.000 2.170 51 Q HA -0.173 4.167 4.340 0.001 0.000 0.203 51 Q C 2.088 177.970 176.000 -0.196 0.000 0.976 51 Q CA 1.543 57.271 55.803 -0.124 0.000 0.858 51 Q CB -0.300 28.448 28.738 0.016 0.000 0.907 51 Q HN 0.455 nan 8.270 nan 0.000 0.433 52 A N 0.047 122.771 122.820 -0.160 0.000 2.067 52 A HA -0.052 4.269 4.320 0.001 0.000 0.217 52 A C 1.793 179.254 177.584 -0.205 0.000 1.156 52 A CA 0.706 52.660 52.037 -0.139 0.000 0.683 52 A CB -0.290 18.662 19.000 -0.080 0.000 0.808 52 A HN 0.471 nan 8.150 nan 0.000 0.455 53 L N -0.514 120.500 121.223 -0.347 0.000 2.084 53 L HA 0.211 4.552 4.340 0.001 0.000 0.202 53 L C 0.291 176.913 176.870 -0.413 0.000 1.074 53 L CA 1.569 56.165 54.840 -0.407 0.000 0.757 53 L CB -0.247 41.433 42.059 -0.631 0.000 0.918 53 L HN 0.368 nan 8.230 nan 0.000 0.444 54 N N -0.856 117.385 118.700 -0.765 0.000 2.573 54 N HA 0.316 5.057 4.740 0.001 0.000 0.262 54 N C -2.306 172.869 175.510 -0.558 0.000 1.029 54 N CA -2.290 50.250 53.050 -0.850 0.000 0.882 54 N CB 1.613 39.479 38.487 -1.035 0.000 1.204 54 N HN -0.096 nan 8.380 nan 0.000 0.519 55 P HA -0.040 nan 4.420 nan 0.000 0.225 55 P C 1.300 178.514 177.300 -0.144 0.000 1.148 55 P CA 0.883 63.867 63.100 -0.193 0.000 0.779 55 P CB 0.253 31.877 31.700 -0.127 0.000 0.780 56 M N -1.271 118.211 119.600 -0.196 0.000 2.619 56 M HA 0.018 4.498 4.480 0.001 0.000 0.251 56 M C 0.308 176.578 176.300 -0.051 0.000 1.106 56 M CA 0.710 55.950 55.300 -0.100 0.000 1.086 56 M CB -1.091 31.446 32.600 -0.105 0.000 1.465 56 M HN -0.064 nan 8.290 nan 0.000 0.506 57 K N 1.517 121.877 120.400 -0.066 0.000 3.244 57 K HA -0.212 4.108 4.320 0.001 0.000 0.270 57 K C -0.471 176.162 176.600 0.056 0.000 1.016 57 K CA 0.484 56.803 56.287 0.055 0.000 0.754 57 K CB -1.701 30.755 32.500 -0.073 0.000 1.326 57 K HN 0.508 nan 8.250 nan 0.000 0.465 58 Q N -0.622 119.297 119.800 0.198 0.000 2.501 58 Q HA 0.648 4.988 4.340 0.001 0.000 0.288 58 Q C -0.677 175.457 176.000 0.223 0.000 1.051 58 Q CA -1.156 54.703 55.803 0.093 0.000 0.788 58 Q CB 2.821 31.580 28.738 0.035 0.000 1.469 58 Q HN 0.177 nan 8.270 nan 0.000 0.416 59 V N -1.728 118.253 119.914 0.113 0.000 2.815 59 V HA 0.784 4.904 4.120 0.001 0.000 0.314 59 V C -2.567 173.607 176.094 0.134 0.000 1.064 59 V CA -2.197 60.208 62.300 0.176 0.000 0.952 59 V CB 1.439 33.323 31.823 0.102 0.000 1.020 59 V HN 0.667 nan 8.190 nan 0.000 0.439 60 P HA 0.513 nan 4.420 nan 0.000 0.281 60 P C -0.688 176.755 177.300 0.239 0.000 1.264 60 P CA -0.180 63.037 63.100 0.196 0.000 0.824 60 P CB 1.792 33.571 31.700 0.132 0.000 1.092 61 T N 1.366 116.106 114.554 0.310 0.000 2.916 61 T HA 0.493 4.843 4.350 0.001 0.000 0.298 61 T C -0.973 173.891 174.700 0.274 0.000 1.031 61 T CA -0.302 61.977 62.100 0.297 0.000 0.993 61 T CB 0.943 69.982 68.868 0.285 0.000 1.045 61 T HN 0.289 nan 8.240 nan 0.000 0.454 62 L N 3.150 124.444 121.223 0.119 0.000 2.385 62 L HA 0.622 4.962 4.340 0.001 0.000 0.273 62 L C -0.886 176.011 176.870 0.045 0.000 0.990 62 L CA -0.425 54.474 54.840 0.098 0.000 0.821 62 L CB 1.320 43.390 42.059 0.019 0.000 1.279 62 L HN 0.448 nan 8.230 nan 0.000 0.412 63 K N 6.324 126.791 120.400 0.110 0.000 2.240 63 K HA 0.674 4.994 4.320 0.001 0.000 0.271 63 K C -1.224 175.399 176.600 0.039 0.000 1.018 63 K CA -0.390 55.933 56.287 0.061 0.000 0.874 63 K CB 1.731 34.310 32.500 0.133 0.000 1.098 63 K HN 0.650 nan 8.250 nan 0.000 0.458 64 I N 1.369 121.938 120.570 -0.002 0.000 2.842 64 I HA 0.082 4.252 4.170 0.001 0.000 0.297 64 I C -1.058 175.077 176.117 0.031 0.000 1.380 64 I CA -0.371 60.951 61.300 0.038 0.000 1.018 64 I CB 2.019 40.067 38.000 0.079 0.000 1.311 64 I HN 0.663 nan 8.210 nan 0.000 0.439 65 D N 4.906 125.350 120.400 0.074 0.000 2.860 65 D HA -0.209 4.432 4.640 0.001 0.000 0.229 65 D C 0.907 177.227 176.300 0.033 0.000 1.169 65 D CA 1.851 55.897 54.000 0.077 0.000 0.737 65 D CB -1.361 39.533 40.800 0.157 0.000 1.080 65 D HN 1.301 nan 8.370 nan 0.000 0.424 66 G N -0.597 108.211 108.800 0.014 0.000 2.143 66 G HA2 -0.283 3.678 3.960 0.001 0.000 0.249 66 G HA3 -0.283 3.678 3.960 0.001 0.000 0.249 66 G C 0.398 175.278 174.900 -0.034 0.000 0.981 66 G CA 0.505 45.604 45.100 -0.002 0.000 0.665 66 G HN 0.801 nan 8.290 nan 0.000 0.528 67 I N -3.323 117.205 120.570 -0.070 0.000 3.108 67 I HA 0.888 5.058 4.170 0.001 0.000 0.312 67 I C -0.344 175.681 176.117 -0.152 0.000 1.095 67 I CA -1.237 59.989 61.300 -0.122 0.000 1.000 67 I CB 2.195 40.088 38.000 -0.179 0.000 1.229 67 I HN -0.075 nan 8.210 nan 0.000 0.454 68 T N 3.912 118.349 114.554 -0.196 0.000 2.792 68 T HA 0.682 5.032 4.350 0.001 0.000 0.280 68 T C -0.425 174.033 174.700 -0.403 0.000 0.990 68 T CA -0.235 61.713 62.100 -0.252 0.000 0.960 68 T CB 1.087 69.816 68.868 -0.232 0.000 0.939 68 T HN 0.381 nan 8.240 nan 0.000 0.439 69 I N 3.926 124.255 120.570 -0.401 0.000 2.466 69 I HA 0.417 4.588 4.170 0.001 0.000 0.289 69 I C -0.247 175.660 176.117 -0.351 0.000 1.026 69 I CA -1.043 60.018 61.300 -0.399 0.000 1.078 69 I CB 1.640 39.469 38.000 -0.286 0.000 1.249 69 I HN 0.541 nan 8.210 nan 0.000 0.429 70 H N 5.385 124.420 119.070 -0.059 0.000 2.595 70 H HA 0.541 5.097 4.556 0.001 0.000 0.346 70 H C -0.692 174.627 175.328 -0.014 0.000 1.181 70 H CA -0.589 55.440 56.048 -0.032 0.000 1.242 70 H CB 1.538 31.271 29.762 -0.048 0.000 1.652 70 H HN 0.401 nan 8.280 nan 0.000 0.548 71 Q N 0.245 120.131 119.800 0.144 0.000 2.344 71 Q HA -0.124 4.217 4.340 0.001 0.000 0.269 71 Q C 1.118 177.154 176.000 0.060 0.000 1.142 71 Q CA 0.587 56.439 55.803 0.082 0.000 0.604 71 Q CB -1.037 27.740 28.738 0.065 0.000 0.724 71 Q HN 0.992 nan 8.270 nan 0.000 0.319 72 S N 1.530 117.265 115.700 0.057 0.000 2.372 72 S HA -0.209 4.261 4.470 0.001 0.000 0.227 72 S C 1.688 176.306 174.600 0.030 0.000 1.044 72 S CA 1.775 60.001 58.200 0.043 0.000 1.050 72 S CB -0.146 63.078 63.200 0.040 0.000 0.901 72 S HN 0.614 nan 8.310 nan 0.000 0.447 73 L N 1.317 122.558 121.223 0.029 0.000 2.109 73 L HA 0.081 4.421 4.340 0.001 0.000 0.207 73 L C 3.216 180.106 176.870 0.033 0.000 1.086 73 L CA 0.985 55.840 54.840 0.024 0.000 0.760 73 L CB -0.981 41.091 42.059 0.021 0.000 0.910 73 L HN 0.472 nan 8.230 nan 0.000 0.437 74 A N 0.454 123.296 122.820 0.037 0.000 1.972 74 A HA -0.153 4.168 4.320 0.001 0.000 0.219 74 A C 2.226 179.849 177.584 0.064 0.000 1.169 74 A CA 1.416 53.480 52.037 0.043 0.000 0.635 74 A CB -0.539 18.478 19.000 0.029 0.000 0.810 74 A HN 0.349 nan 8.150 nan 0.000 0.446 75 I N -0.609 119.991 120.570 0.050 0.000 2.233 75 I HA -0.199 3.971 4.170 0.001 0.000 0.243 75 I C 2.250 178.423 176.117 0.093 0.000 1.093 75 I CA 1.127 62.465 61.300 0.065 0.000 1.380 75 I CB -0.258 37.760 38.000 0.030 0.000 1.067 75 I HN 0.276 nan 8.210 nan 0.000 0.413 76 I N 0.549 121.147 120.570 0.046 0.000 2.226 76 I HA -0.272 3.898 4.170 0.001 0.000 0.245 76 I C 2.408 178.545 176.117 0.033 0.000 1.100 76 I CA 1.439 62.754 61.300 0.024 0.000 1.374 76 I CB -0.414 37.584 38.000 -0.004 0.000 1.057 76 I HN 0.251 nan 8.210 nan 0.000 0.413 77 E N -0.063 120.164 120.200 0.046 0.000 2.150 77 E HA -0.251 4.100 4.350 0.001 0.000 0.193 77 E C 2.022 178.652 176.600 0.050 0.000 0.985 77 E CA 1.137 57.558 56.400 0.036 0.000 0.814 77 E CB -0.201 29.521 29.700 0.037 0.000 0.752 77 E HN 0.542 nan 8.360 nan 0.000 0.466 78 Y N 1.666 121.955 120.300 -0.019 0.000 2.181 78 Y HA -0.181 4.369 4.550 0.001 0.000 0.288 78 Y C 2.020 177.909 175.900 -0.019 0.000 1.146 78 Y CA 1.300 59.389 58.100 -0.019 0.000 1.164 78 Y CB -0.204 38.242 38.460 -0.023 0.000 0.982 78 Y HN -0.074 nan 8.280 nan 0.000 0.515 79 L N -0.059 121.153 121.223 -0.018 0.000 2.093 79 L HA -0.168 4.172 4.340 0.001 0.000 0.208 79 L C 2.422 179.218 176.870 -0.122 0.000 1.085 79 L CA 1.724 56.513 54.840 -0.085 0.000 0.755 79 L CB -0.593 41.466 42.059 -0.000 0.000 0.904 79 L HN 0.209 nan 8.230 nan 0.000 0.435 80 E N 0.911 121.060 120.200 -0.085 0.000 2.072 80 E HA -0.229 4.121 4.350 0.001 0.000 0.191 80 E C 1.949 178.486 176.600 -0.105 0.000 0.985 80 E CA 1.472 57.827 56.400 -0.075 0.000 0.801 80 E CB 0.041 29.714 29.700 -0.044 0.000 0.750 80 E HN 0.430 nan 8.360 nan 0.000 0.452 81 E N -0.885 119.227 120.200 -0.146 0.000 2.152 81 E HA -0.084 4.266 4.350 0.001 0.000 0.192 81 E C 1.870 178.342 176.600 -0.213 0.000 0.983 81 E CA 1.526 57.831 56.400 -0.158 0.000 0.818 81 E CB 0.055 29.666 29.700 -0.149 0.000 0.758 81 E HN 0.507 nan 8.360 nan 0.000 0.467 82 T N -1.606 112.746 114.554 -0.336 0.000 3.044 82 T HA 0.122 4.473 4.350 0.001 0.000 0.255 82 T C 1.048 175.646 174.700 -0.170 0.000 1.073 82 T CA 0.037 61.952 62.100 -0.308 0.000 1.125 82 T CB 0.229 68.783 68.868 -0.524 0.000 0.908 82 T HN -0.181 nan 8.240 nan 0.000 0.480 83 R N 1.577 121.994 120.500 -0.139 0.000 2.494 83 R HA 0.460 4.800 4.340 0.001 0.000 0.284 83 R C -2.386 173.875 176.300 -0.066 0.000 1.525 83 R CA -2.355 53.698 56.100 -0.078 0.000 1.460 83 R CB 1.138 31.404 30.300 -0.056 0.000 1.134 83 R HN 0.152 nan 8.270 nan 0.000 0.592 84 P HA -0.149 nan 4.420 nan 0.000 0.216 84 P C -0.055 177.226 177.300 -0.032 0.000 1.153 84 P CA 1.377 64.449 63.100 -0.046 0.000 0.858 84 P CB 0.390 32.066 31.700 -0.040 0.000 0.789 85 T N 1.089 115.628 114.554 -0.025 0.000 2.824 85 T HA 0.386 4.736 4.350 0.001 0.000 0.280 85 T C -2.424 172.269 174.700 -0.012 0.000 0.995 85 T CA -1.452 60.638 62.100 -0.016 0.000 1.009 85 T CB 1.103 69.965 68.868 -0.010 0.000 0.955 85 T HN -0.043 nan 8.240 nan 0.000 0.452 86 P HA 0.279 nan 4.420 nan 0.000 0.278 86 P C -0.414 176.877 177.300 -0.014 0.000 1.238 86 P CA -0.782 62.314 63.100 -0.007 0.000 0.794 86 P CB 0.822 32.521 31.700 -0.001 0.000 0.955 87 R N 2.356 122.848 120.500 -0.013 0.000 2.543 87 R HA 0.262 4.602 4.340 0.001 0.000 0.277 87 R C 0.115 176.403 176.300 -0.019 0.000 1.074 87 R CA -0.374 55.716 56.100 -0.017 0.000 1.076 87 R CB 0.201 30.493 30.300 -0.013 0.000 0.993 87 R HN 0.427 nan 8.270 nan 0.000 0.459 88 L N 2.530 123.739 121.223 -0.023 0.000 2.693 88 L HA 0.298 4.638 4.340 0.001 0.000 0.235 88 L C -0.053 176.806 176.870 -0.018 0.000 1.127 88 L CA -0.046 54.779 54.840 -0.025 0.000 0.914 88 L CB 0.126 42.167 42.059 -0.031 0.000 1.193 88 L HN 0.543 nan 8.230 nan 0.000 0.502 89 L N 0.843 122.058 121.223 -0.014 0.000 2.386 89 L HA 0.513 4.853 4.340 0.001 0.000 0.271 89 L C -2.281 174.586 176.870 -0.004 0.000 0.993 89 L CA -1.804 53.031 54.840 -0.008 0.000 0.819 89 L CB 2.395 44.449 42.059 -0.009 0.000 1.294 89 L HN -0.232 nan 8.230 nan 0.000 0.414 90 P HA 0.089 nan 4.420 nan 0.000 0.277 90 P C -0.381 176.920 177.300 0.001 0.000 1.276 90 P CA -0.288 62.814 63.100 0.004 0.000 0.788 90 P CB 1.246 32.951 31.700 0.009 0.000 1.114 91 Q N -0.219 119.582 119.800 0.002 0.000 2.123 91 Q HA -0.027 4.314 4.340 0.001 0.000 0.196 91 Q C 0.224 176.224 176.000 0.001 0.000 0.958 91 Q CA 1.139 56.942 55.803 0.000 0.000 0.841 91 Q CB -0.969 27.770 28.738 0.001 0.000 0.915 91 Q HN 0.472 nan 8.270 nan 0.000 0.455 92 D N 0.177 120.579 120.400 0.003 0.000 2.371 92 D HA 0.023 4.664 4.640 0.001 0.000 0.256 92 D C -1.861 174.441 176.300 0.003 0.000 1.193 92 D CA -1.715 52.286 54.000 0.003 0.000 0.881 92 D CB 1.233 42.035 40.800 0.004 0.000 1.143 92 D HN 0.001 nan 8.370 nan 0.000 0.473 93 P HA -0.193 nan 4.420 nan 0.000 0.217 93 P C 0.765 178.066 177.300 0.003 0.000 1.151 93 P CA 1.691 64.792 63.100 0.002 0.000 0.849 93 P CB 0.168 31.869 31.700 0.002 0.000 0.787 94 K N -0.292 120.109 120.400 0.003 0.000 2.103 94 K HA -0.079 4.242 4.320 0.001 0.000 0.204 94 K C 1.942 178.545 176.600 0.004 0.000 1.052 94 K CA 1.199 57.488 56.287 0.003 0.000 0.945 94 K CB -0.218 32.284 32.500 0.003 0.000 0.722 94 K HN 0.178 nan 8.250 nan 0.000 0.443 95 K N 0.702 121.105 120.400 0.005 0.000 2.228 95 K HA -0.021 4.299 4.320 0.001 0.000 0.202 95 K C 2.076 178.679 176.600 0.006 0.000 1.051 95 K CA 0.762 57.053 56.287 0.007 0.000 0.960 95 K CB 0.062 32.568 32.500 0.009 0.000 0.743 95 K HN 0.058 nan 8.250 nan 0.000 0.458 96 R N 0.440 120.942 120.500 0.005 0.000 2.115 96 R HA -0.025 4.316 4.340 0.001 0.000 0.230 96 R C 2.266 178.568 176.300 0.004 0.000 1.111 96 R CA 1.129 57.231 56.100 0.004 0.000 0.976 96 R CB -0.210 30.091 30.300 0.002 0.000 0.870 96 R HN 0.150 nan 8.270 nan 0.000 0.445 97 A N 0.412 123.234 122.820 0.004 0.000 1.968 97 A HA -0.086 4.235 4.320 0.001 0.000 0.217 97 A C 2.111 179.698 177.584 0.005 0.000 1.169 97 A CA 1.352 53.391 52.037 0.004 0.000 0.638 97 A CB -0.237 18.766 19.000 0.004 0.000 0.812 97 A HN 0.188 nan 8.150 nan 0.000 0.446 98 S N -0.250 115.453 115.700 0.005 0.000 2.368 98 S HA -0.131 4.340 4.470 0.001 0.000 0.225 98 S C 1.900 176.503 174.600 0.005 0.000 1.030 98 S CA 1.423 59.626 58.200 0.005 0.000 0.999 98 S CB -0.484 62.719 63.200 0.006 0.000 0.844 98 S HN 0.340 nan 8.310 nan 0.000 0.459 99 V N 2.162 122.080 119.914 0.006 0.000 2.287 99 V HA -0.195 3.925 4.120 0.001 0.000 0.248 99 V C 2.518 178.614 176.094 0.004 0.000 1.053 99 V CA 1.708 64.011 62.300 0.005 0.000 1.027 99 V CB -0.593 31.233 31.823 0.005 0.000 0.646 99 V HN 0.392 nan 8.190 nan 0.000 0.447 100 R N -0.636 119.867 120.500 0.005 0.000 2.092 100 R HA -0.132 4.209 4.340 0.001 0.000 0.231 100 R C 2.337 178.641 176.300 0.007 0.000 1.119 100 R CA 1.843 57.946 56.100 0.006 0.000 0.970 100 R CB -0.403 29.901 30.300 0.006 0.000 0.864 100 R HN 0.573 nan 8.270 nan 0.000 0.440 101 M N 0.687 120.290 119.600 0.006 0.000 2.086 101 M HA -0.150 4.330 4.480 0.001 0.000 0.261 101 M C 1.952 178.256 176.300 0.006 0.000 1.067 101 M CA 1.786 57.090 55.300 0.006 0.000 1.116 101 M CB -0.060 32.543 32.600 0.005 0.000 1.348 101 M HN 0.045 nan 8.290 nan 0.000 0.407 102 I N 0.045 120.617 120.570 0.004 0.000 2.226 102 I HA -0.253 3.917 4.170 0.001 0.000 0.245 102 I C 2.357 178.479 176.117 0.008 0.000 1.100 102 I CA 1.246 62.547 61.300 0.003 0.000 1.374 102 I CB -0.428 37.571 38.000 -0.003 0.000 1.057 102 I HN 0.350 nan 8.210 nan 0.000 0.413 103 S N 0.484 116.188 115.700 0.007 0.000 2.359 103 S HA -0.209 4.262 4.470 0.001 0.000 0.224 103 S C 1.605 176.213 174.600 0.014 0.000 1.035 103 S CA 1.610 59.815 58.200 0.009 0.000 1.018 103 S CB -0.338 62.865 63.200 0.006 0.000 0.876 103 S HN 0.432 nan 8.310 nan 0.000 0.448 104 D N 1.215 121.623 120.400 0.013 0.000 2.178 104 D HA -0.009 4.632 4.640 0.001 0.000 0.202 104 D C 1.867 178.177 176.300 0.016 0.000 0.974 104 D CA 0.353 54.362 54.000 0.015 0.000 0.841 104 D CB -0.404 40.403 40.800 0.012 0.000 0.953 104 D HN 0.259 nan 8.370 nan 0.000 0.478 105 L N 0.227 121.460 121.223 0.016 0.000 2.017 105 L HA -0.164 4.176 4.340 0.001 0.000 0.208 105 L C 2.146 179.034 176.870 0.029 0.000 1.073 105 L CA 1.214 56.065 54.840 0.019 0.000 0.745 105 L CB -0.110 41.961 42.059 0.019 0.000 0.894 105 L HN -0.029 nan 8.230 nan 0.000 0.432 106 I N -0.138 120.455 120.570 0.039 0.000 2.133 106 I HA -0.254 3.917 4.170 0.001 0.000 0.238 106 I C 2.691 178.833 176.117 0.041 0.000 1.074 106 I CA 1.284 62.618 61.300 0.057 0.000 1.342 106 I CB -0.533 37.508 38.000 0.068 0.000 1.053 106 I HN 0.305 nan 8.210 nan 0.000 0.404 107 A N 0.136 122.976 122.820 0.033 0.000 2.015 107 A HA -0.019 4.301 4.320 0.001 0.000 0.219 107 A C 2.202 179.804 177.584 0.030 0.000 1.163 107 A CA 1.812 53.869 52.037 0.032 0.000 0.646 107 A CB -0.872 18.145 19.000 0.028 0.000 0.806 107 A HN 0.526 nan 8.150 nan 0.000 0.448 108 G N -2.125 106.689 108.800 0.024 0.000 2.759 108 G HA2 0.336 4.296 3.960 0.001 0.000 0.208 108 G HA3 0.336 4.296 3.960 0.001 0.000 0.208 108 G C 1.126 176.035 174.900 0.015 0.000 1.076 108 G CA 0.950 46.063 45.100 0.021 0.000 0.789 108 G HN 0.634 nan 8.290 nan 0.000 0.546 109 G N 0.078 108.884 108.800 0.010 0.000 2.939 109 G HA2 0.327 4.287 3.960 0.001 0.000 0.216 109 G HA3 0.327 4.287 3.960 0.001 0.000 0.216 109 G C 1.170 176.058 174.900 -0.020 0.000 1.125 109 G CA 0.199 45.297 45.100 -0.004 0.000 0.766 109 G HN 0.361 nan 8.290 nan 0.000 0.541 110 I N -1.643 118.920 120.570 -0.012 0.000 3.669 110 I HA 0.090 4.261 4.170 0.001 0.000 0.255 110 I C 2.296 178.402 176.117 -0.019 0.000 1.144 110 I CA -0.110 61.165 61.300 -0.041 0.000 1.447 110 I CB -0.202 37.769 38.000 -0.048 0.000 1.622 110 I HN -0.070 nan 8.210 nan 0.000 0.435 111 Q N 2.276 122.085 119.800 0.014 0.000 2.096 111 Q HA -0.204 4.137 4.340 0.001 0.000 0.208 111 Q C -0.677 175.355 176.000 0.053 0.000 0.993 111 Q CA 2.507 58.335 55.803 0.042 0.000 0.862 111 Q CB -1.316 27.456 28.738 0.057 0.000 0.915 111 Q HN 0.263 nan 8.270 nan 0.000 0.416 112 P HA -0.139 nan 4.420 nan 0.000 0.216 112 P C 1.221 178.577 177.300 0.093 0.000 1.150 112 P CA 1.242 64.380 63.100 0.063 0.000 0.843 112 P CB -0.237 31.494 31.700 0.051 0.000 0.787 113 L N -1.272 120.004 121.223 0.088 0.000 2.376 113 L HA -0.100 4.240 4.340 0.001 0.000 0.219 113 L C 1.595 178.616 176.870 0.251 0.000 1.133 113 L CA 1.095 56.041 54.840 0.176 0.000 0.816 113 L CB -0.795 41.280 42.059 0.026 0.000 0.933 113 L HN 0.117 nan 8.230 nan 0.000 0.449 114 Q N -1.741 118.126 119.800 0.112 0.000 2.155 114 Q HA 0.158 4.498 4.340 0.001 0.000 0.220 114 Q C 0.259 176.320 176.000 0.103 0.000 0.819 114 Q CA -0.318 55.526 55.803 0.067 0.000 1.032 114 Q CB -0.207 28.474 28.738 -0.095 0.000 1.151 114 Q HN 0.127 nan 8.270 nan 0.000 0.487 115 N N 0.711 119.472 118.700 0.101 0.000 2.454 115 N HA -0.024 4.717 4.740 0.001 0.000 0.254 115 N C 0.608 176.164 175.510 0.076 0.000 1.228 115 N CA -0.259 52.845 53.050 0.091 0.000 0.900 115 N CB 0.736 39.267 38.487 0.074 0.000 1.089 115 N HN 0.281 nan 8.380 nan 0.000 0.449 116 L N 3.387 124.657 121.223 0.079 0.000 2.010 116 L HA -0.263 4.077 4.340 0.001 0.000 0.219 116 L C 2.230 179.124 176.870 0.040 0.000 1.077 116 L CA 2.559 57.438 54.840 0.064 0.000 0.773 116 L CB -1.239 40.848 42.059 0.046 0.000 0.892 116 L HN 0.841 nan 8.230 nan 0.000 0.436 117 S N -2.252 113.480 115.700 0.054 0.000 2.442 117 S HA -0.116 4.354 4.470 0.001 0.000 0.236 117 S C 1.825 176.424 174.600 -0.003 0.000 1.007 117 S CA 1.202 59.437 58.200 0.058 0.000 0.965 117 S CB -0.918 62.352 63.200 0.117 0.000 0.773 117 S HN 0.282 nan 8.310 nan 0.000 0.504 118 V N 1.742 121.646 119.914 -0.017 0.000 2.446 118 V HA 0.053 4.174 4.120 0.001 0.000 0.244 118 V C 2.491 178.454 176.094 -0.218 0.000 1.039 118 V CA 1.263 63.510 62.300 -0.087 0.000 1.045 118 V CB -0.693 31.126 31.823 -0.007 0.000 0.681 118 V HN 0.460 nan 8.190 nan 0.000 0.459 119 L N -0.333 120.798 121.223 -0.153 0.000 2.083 119 L HA -0.211 4.130 4.340 0.001 0.000 0.209 119 L C 2.537 179.310 176.870 -0.161 0.000 1.083 119 L CA 1.653 56.377 54.840 -0.193 0.000 0.752 119 L CB -0.660 41.370 42.059 -0.047 0.000 0.899 119 L HN 0.301 nan 8.230 nan 0.000 0.433 120 K N -0.461 119.882 120.400 -0.095 0.000 2.097 120 K HA -0.179 4.141 4.320 0.001 0.000 0.206 120 K C 2.149 178.677 176.600 -0.120 0.000 1.049 120 K CA 1.042 57.282 56.287 -0.078 0.000 0.933 120 K CB -0.013 32.462 32.500 -0.040 0.000 0.717 120 K HN 0.221 nan 8.250 nan 0.000 0.442 121 Q N 0.097 119.804 119.800 -0.156 0.000 2.378 121 Q HA -0.025 4.316 4.340 0.001 0.000 0.205 121 Q C 1.941 177.792 176.000 -0.248 0.000 0.954 121 Q CA 0.667 56.365 55.803 -0.174 0.000 0.901 121 Q CB 0.202 28.844 28.738 -0.160 0.000 0.981 121 Q HN 0.119 nan 8.270 nan 0.000 0.483 122 V N -0.625 119.078 119.914 -0.353 0.000 2.788 122 V HA 0.109 4.229 4.120 0.001 0.000 0.251 122 V C 0.825 176.775 176.094 -0.241 0.000 1.068 122 V CA 1.102 63.136 62.300 -0.443 0.000 1.090 122 V CB -0.261 31.079 31.823 -0.805 0.000 0.710 122 V HN 0.488 nan 8.190 nan 0.000 0.467 123 G N 0.115 108.816 108.800 -0.165 0.000 3.067 123 G HA2 -0.151 3.809 3.960 0.001 0.000 0.686 123 G HA3 -0.151 3.809 3.960 0.001 0.000 0.686 123 G C 0.232 175.095 174.900 -0.062 0.000 1.119 123 G CA 0.126 45.170 45.100 -0.094 0.000 0.790 123 G HN 0.251 nan 8.290 nan 0.000 0.605 124 E N 0.654 120.834 120.200 -0.034 0.000 2.114 124 E HA -0.226 4.124 4.350 0.001 0.000 0.199 124 E C 1.984 178.588 176.600 0.007 0.000 1.008 124 E CA 1.956 58.352 56.400 -0.007 0.000 0.810 124 E CB 0.013 29.715 29.700 0.003 0.000 0.739 124 E HN 0.763 nan 8.360 nan 0.000 0.456 125 E N -0.560 119.642 120.200 0.004 0.000 2.153 125 E HA -0.197 4.153 4.350 0.001 0.000 0.194 125 E C 1.769 178.386 176.600 0.028 0.000 0.988 125 E CA 1.267 57.677 56.400 0.017 0.000 0.811 125 E CB 0.008 29.716 29.700 0.013 0.000 0.746 125 E HN 0.237 nan 8.360 nan 0.000 0.466 126 M N -0.083 119.528 119.600 0.019 0.000 2.414 126 M HA 0.032 4.512 4.480 0.001 0.000 0.251 126 M C 1.476 177.819 176.300 0.072 0.000 1.116 126 M CA 0.850 56.182 55.300 0.052 0.000 1.056 126 M CB 0.505 33.138 32.600 0.055 0.000 1.388 126 M HN -0.106 nan 8.290 nan 0.000 0.487 127 Q N 0.101 119.914 119.800 0.022 0.000 2.014 127 Q HA -0.243 4.097 4.340 0.001 0.000 0.207 127 Q C 1.945 177.980 176.000 0.058 0.000 0.993 127 Q CA 2.153 57.967 55.803 0.018 0.000 0.850 127 Q CB -0.646 28.106 28.738 0.023 0.000 0.916 127 Q HN 0.548 nan 8.270 nan 0.000 0.417 128 L N 0.357 121.632 121.223 0.087 0.000 2.012 128 L HA -0.192 4.148 4.340 0.001 0.000 0.210 128 L C 2.176 179.074 176.870 0.046 0.000 1.073 128 L CA 2.101 57.002 54.840 0.103 0.000 0.748 128 L CB -0.802 41.339 42.059 0.137 0.000 0.891 128 L HN 0.159 nan 8.230 nan 0.000 0.431 129 T N -0.930 113.666 114.554 0.070 0.000 2.788 129 T HA -0.229 4.121 4.350 0.001 0.000 0.268 129 T C 1.455 176.192 174.700 0.061 0.000 1.044 129 T CA 1.492 63.627 62.100 0.057 0.000 1.139 129 T CB -0.517 68.393 68.868 0.070 0.000 0.867 129 T HN 0.585 nan 8.240 nan 0.000 0.454 130 W N 2.040 123.275 121.300 -0.110 0.000 2.379 130 W HA -0.072 4.588 4.660 -0.000 0.000 0.307 130 W C 2.520 178.909 176.519 -0.216 0.000 1.200 130 W CA 1.314 58.581 57.345 -0.131 0.000 1.297 130 W CB -0.678 28.716 29.460 -0.110 0.000 1.140 130 W HN 0.292 nan 8.180 nan 0.000 0.507 131 A N 0.722 123.520 122.820 -0.037 0.000 1.902 131 A HA -0.260 4.060 4.320 0.001 0.000 0.217 131 A C 1.958 179.302 177.584 -0.400 0.000 1.181 131 A CA 1.894 53.670 52.037 -0.434 0.000 0.623 131 A CB -1.004 17.208 19.000 -1.312 0.000 0.818 131 A HN 0.529 nan 8.150 nan 0.000 0.443 132 Q N -0.380 119.269 119.800 -0.251 0.000 2.084 132 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 132 Q C 1.689 177.604 176.000 -0.142 0.000 0.978 132 Q CA 1.443 57.166 55.803 -0.134 0.000 0.844 132 Q CB -0.208 28.514 28.738 -0.027 0.000 0.898 132 Q HN 0.653 nan 8.270 nan 0.000 0.426 133 N N 0.451 119.054 118.700 -0.161 0.000 2.270 133 N HA -0.074 4.667 4.740 0.001 0.000 0.181 133 N C 1.599 176.972 175.510 -0.229 0.000 1.016 133 N CA 1.126 54.072 53.050 -0.174 0.000 0.870 133 N CB -0.231 38.137 38.487 -0.198 0.000 0.979 133 N HN 0.194 nan 8.380 nan 0.000 0.431 134 A N 1.471 124.113 122.820 -0.296 0.000 1.877 134 A HA -0.043 4.277 4.320 0.001 0.000 0.216 134 A C 2.293 179.721 177.584 -0.260 0.000 1.186 134 A CA 0.899 52.766 52.037 -0.283 0.000 0.620 134 A CB -0.587 18.252 19.000 -0.268 0.000 0.822 134 A HN 0.178 nan 8.150 nan 0.000 0.443 135 I N 0.175 120.562 120.570 -0.306 0.000 2.286 135 I HA -0.201 3.970 4.170 0.001 0.000 0.245 135 I C 2.819 178.661 176.117 -0.459 0.000 1.104 135 I CA 1.771 62.784 61.300 -0.479 0.000 1.397 135 I CB -0.684 37.008 38.000 -0.513 0.000 1.072 135 I HN 0.522 nan 8.210 nan 0.000 0.417 136 T N -1.539 112.887 114.554 -0.214 0.000 2.821 136 T HA -0.156 4.194 4.350 0.001 0.000 0.267 136 T C 1.994 176.694 174.700 -0.001 0.000 1.046 136 T CA 1.150 63.239 62.100 -0.020 0.000 1.139 136 T CB -1.006 67.915 68.868 0.088 0.000 0.871 136 T HN 0.338 nan 8.240 nan 0.000 0.454 137 C N 1.754 121.016 119.300 -0.064 0.000 2.440 137 C HA 0.201 4.661 4.460 0.001 0.000 0.278 137 C C 3.257 178.226 174.990 -0.035 0.000 1.295 137 C CA 0.263 59.256 59.018 -0.042 0.000 1.738 137 C CB -1.659 26.030 27.740 -0.085 0.000 1.987 137 C HN 0.769 nan 8.230 nan 0.000 0.492 138 G N -0.341 108.410 108.800 -0.082 0.000 2.394 138 G HA2 -0.120 3.841 3.960 0.001 0.000 0.215 138 G HA3 -0.120 3.841 3.960 0.001 0.000 0.215 138 G C 1.302 176.256 174.900 0.090 0.000 1.165 138 G CA 0.514 45.600 45.100 -0.022 0.000 0.784 138 G HN 0.365 nan 8.290 nan 0.000 0.535 139 F N 1.384 121.174 119.950 -0.267 0.000 2.259 139 F HA 0.050 4.578 4.527 0.001 0.000 0.298 139 F C 2.368 177.926 175.800 -0.404 0.000 1.088 139 F CA 0.190 57.870 58.000 -0.533 0.000 1.358 139 F CB -1.063 37.265 39.000 -1.120 0.000 1.040 139 F HN 0.206 nan 8.300 nan 0.000 0.505 140 N N 0.032 118.778 118.700 0.077 0.000 2.061 140 N HA -0.204 4.537 4.740 0.001 0.000 0.193 140 N C 1.984 177.568 175.510 0.123 0.000 1.030 140 N CA 1.248 54.444 53.050 0.243 0.000 0.856 140 N CB -0.191 38.410 38.487 0.189 0.000 1.023 140 N HN 0.210 nan 8.380 nan 0.000 0.424 141 A N 0.882 123.741 122.820 0.064 0.000 1.897 141 A HA -0.055 4.265 4.320 0.001 0.000 0.215 141 A C 2.083 179.680 177.584 0.023 0.000 1.181 141 A CA 0.718 52.779 52.037 0.040 0.000 0.620 141 A CB -0.584 18.431 19.000 0.024 0.000 0.821 141 A HN 0.242 nan 8.150 nan 0.000 0.443 142 L N 0.246 121.473 121.223 0.008 0.000 2.042 142 L HA -0.158 4.183 4.340 0.001 0.000 0.210 142 L C 2.219 179.058 176.870 -0.051 0.000 1.076 142 L CA 2.814 57.635 54.840 -0.033 0.000 0.749 142 L CB -0.698 41.317 42.059 -0.074 0.000 0.893 142 L HN 0.504 nan 8.230 nan 0.000 0.432 143 E N -0.699 119.476 120.200 -0.043 0.000 2.153 143 E HA -0.244 4.107 4.350 0.001 0.000 0.194 143 E C 2.123 178.740 176.600 0.030 0.000 0.988 143 E CA 1.565 57.971 56.400 0.011 0.000 0.811 143 E CB -0.169 29.634 29.700 0.172 0.000 0.746 143 E HN 0.693 nan 8.360 nan 0.000 0.466 144 Q N -0.270 119.553 119.800 0.038 0.000 2.083 144 Q HA -0.065 4.275 4.340 0.001 0.000 0.198 144 Q C 2.379 178.386 176.000 0.012 0.000 0.969 144 Q CA 1.422 57.242 55.803 0.029 0.000 0.838 144 Q CB -0.098 28.660 28.738 0.033 0.000 0.900 144 Q HN 0.389 nan 8.270 nan 0.000 0.436 145 I N 0.874 121.447 120.570 0.005 0.000 2.226 145 I HA -0.298 3.873 4.170 0.001 0.000 0.245 145 I C 2.144 178.257 176.117 -0.007 0.000 1.100 145 I CA 1.119 62.418 61.300 -0.001 0.000 1.374 145 I CB -0.224 37.773 38.000 -0.004 0.000 1.057 145 I HN 0.214 nan 8.210 nan 0.000 0.413 146 L N -0.067 121.147 121.223 -0.015 0.000 2.131 146 L HA -0.232 4.108 4.340 0.001 0.000 0.210 146 L C 2.652 179.514 176.870 -0.014 0.000 1.092 146 L CA 0.901 55.729 54.840 -0.020 0.000 0.759 146 L CB -0.724 41.312 42.059 -0.038 0.000 0.903 146 L HN 0.320 nan 8.230 nan 0.000 0.435 147 Q N -0.640 119.156 119.800 -0.007 0.000 2.197 147 Q HA -0.225 4.115 4.340 0.001 0.000 0.207 147 Q C 2.438 178.435 176.000 -0.006 0.000 0.984 147 Q CA 2.013 57.813 55.803 -0.005 0.000 0.869 147 Q CB -0.484 28.255 28.738 0.002 0.000 0.906 147 Q HN 0.450 nan 8.270 nan 0.000 0.426 148 S N -0.540 115.157 115.700 -0.005 0.000 2.427 148 S HA -0.057 4.413 4.470 0.001 0.000 0.224 148 S C 1.945 176.543 174.600 -0.004 0.000 1.047 148 S CA 1.269 59.467 58.200 -0.004 0.000 0.953 148 S CB -0.012 63.187 63.200 -0.001 0.000 0.824 148 S HN 0.591 nan 8.310 nan 0.000 0.502 149 T N -0.133 114.419 114.554 -0.004 0.000 3.035 149 T HA 0.489 4.839 4.350 0.001 0.000 0.259 149 T C 0.736 175.436 174.700 -0.000 0.000 1.078 149 T CA 0.496 62.595 62.100 -0.001 0.000 1.132 149 T CB -0.403 68.465 68.868 0.001 0.000 0.900 149 T HN 0.418 nan 8.240 nan 0.000 0.480 150 A N 0.730 123.545 122.820 -0.008 0.000 2.425 150 A HA 0.688 5.008 4.320 0.001 0.000 0.249 150 A C 0.978 178.548 177.584 -0.024 0.000 1.084 150 A CA -0.037 51.992 52.037 -0.013 0.000 0.781 150 A CB 0.165 19.150 19.000 -0.025 0.000 1.019 150 A HN 0.594 nan 8.150 nan 0.000 0.490 151 G N -0.062 108.718 108.800 -0.032 0.000 3.364 151 G HA2 0.378 4.339 3.960 0.001 0.000 0.191 151 G HA3 0.378 4.339 3.960 0.001 0.000 0.191 151 G C 0.883 175.706 174.900 -0.128 0.000 1.352 151 G CA 0.125 45.191 45.100 -0.057 0.000 0.758 151 G HN 0.539 nan 8.290 nan 0.000 0.730 152 I N -0.180 120.263 120.570 -0.212 0.000 2.315 152 I HA 0.059 4.230 4.170 0.001 0.000 0.248 152 I C 0.833 176.561 176.117 -0.649 0.000 1.117 152 I CA 1.002 62.009 61.300 -0.489 0.000 1.404 152 I CB -0.181 37.377 38.000 -0.735 0.000 1.071 152 I HN 0.167 nan 8.210 nan 0.000 0.419 153 Y N -2.325 117.947 120.300 -0.046 0.000 2.772 153 Y HA 0.228 4.778 4.550 0.000 0.000 0.324 153 Y C 1.611 177.482 175.900 -0.049 0.000 1.169 153 Y CA -1.103 56.963 58.100 -0.057 0.000 1.198 153 Y CB 0.217 38.648 38.460 -0.050 0.000 1.402 153 Y HN -0.206 nan 8.280 nan 0.000 0.577 154 C N 0.081 119.471 119.300 0.150 0.000 2.401 154 C HA -0.042 4.418 4.460 0.001 0.000 0.276 154 C C 0.611 175.626 174.990 0.041 0.000 1.233 154 C CA 0.528 59.577 59.018 0.052 0.000 1.753 154 C CB -0.725 27.030 27.740 0.026 0.000 2.029 154 C HN 0.341 nan 8.230 nan 0.000 0.478 155 V N 0.047 119.999 119.914 0.063 0.000 2.419 155 V HA 0.639 4.759 4.120 0.001 0.000 0.287 155 V C 0.606 176.736 176.094 0.061 0.000 1.017 155 V CA 0.490 62.816 62.300 0.043 0.000 0.844 155 V CB 0.451 32.292 31.823 0.029 0.000 1.011 155 V HN 0.763 nan 8.190 nan 0.000 0.429 156 G N 4.835 113.662 108.800 0.044 0.000 2.539 156 G HA2 -0.205 3.756 3.960 0.001 0.000 0.256 156 G HA3 -0.205 3.756 3.960 0.001 0.000 0.256 156 G C -0.005 174.939 174.900 0.072 0.000 1.233 156 G CA 0.414 45.541 45.100 0.045 0.000 0.936 156 G HN 0.612 nan 8.290 nan 0.000 0.571 157 D N 1.909 122.364 120.400 0.091 0.000 2.462 157 D HA 0.287 4.928 4.640 0.001 0.000 0.221 157 D C 0.612 177.087 176.300 0.290 0.000 1.173 157 D CA 0.462 54.537 54.000 0.124 0.000 0.831 157 D CB 0.609 41.435 40.800 0.044 0.000 1.001 157 D HN 0.584 nan 8.370 nan 0.000 0.499 158 E N -0.035 120.327 120.200 0.271 0.000 2.312 158 E HA 0.413 4.764 4.350 0.001 0.000 0.267 158 E C -0.546 176.057 176.600 0.006 0.000 0.894 158 E CA -0.958 55.534 56.400 0.153 0.000 0.773 158 E CB 2.960 32.696 29.700 0.060 0.000 1.241 158 E HN -0.236 nan 8.360 nan 0.000 0.432 159 V N 2.201 121.946 119.914 -0.281 0.000 2.572 159 V HA 0.187 4.307 4.120 0.001 0.000 0.291 159 V C 0.445 176.467 176.094 -0.119 0.000 1.039 159 V CA 0.420 62.493 62.300 -0.378 0.000 1.055 159 V CB 0.653 32.270 31.823 -0.344 0.000 0.969 159 V HN 0.889 nan 8.190 nan 0.000 0.482 160 T N 1.531 116.047 114.554 -0.064 0.000 2.804 160 T HA 0.393 4.743 4.350 0.001 0.000 0.290 160 T C 0.832 175.523 174.700 -0.014 0.000 1.099 160 T CA -0.560 61.525 62.100 -0.025 0.000 1.011 160 T CB 1.435 70.300 68.868 -0.005 0.000 1.291 160 T HN 0.431 nan 8.240 nan 0.000 0.523 161 M N 0.738 120.329 119.600 -0.015 0.000 2.195 161 M HA -0.060 4.421 4.480 0.001 0.000 0.260 161 M C 2.215 178.510 176.300 -0.010 0.000 1.066 161 M CA 2.319 57.609 55.300 -0.018 0.000 1.089 161 M CB -0.768 31.823 32.600 -0.014 0.000 1.377 161 M HN 0.880 nan 8.290 nan 0.000 0.411 162 A N 0.250 123.069 122.820 -0.002 0.000 1.933 162 A HA -0.203 4.117 4.320 0.001 0.000 0.218 162 A C 1.685 179.271 177.584 0.003 0.000 1.175 162 A CA 2.025 54.062 52.037 0.000 0.000 0.628 162 A CB -0.838 18.164 19.000 0.003 0.000 0.814 162 A HN 0.605 nan 8.150 nan 0.000 0.444 163 D N 0.201 120.612 120.400 0.019 0.000 2.178 163 D HA -0.088 4.553 4.640 0.001 0.000 0.202 163 D C 1.845 178.215 176.300 0.116 0.000 0.974 163 D CA 0.931 54.960 54.000 0.048 0.000 0.841 163 D CB -0.217 40.603 40.800 0.032 0.000 0.953 163 D HN 0.457 nan 8.370 nan 0.000 0.478 164 L N 0.337 121.593 121.223 0.055 0.000 2.362 164 L HA -0.084 4.257 4.340 0.001 0.000 0.219 164 L C 2.263 179.068 176.870 -0.109 0.000 1.134 164 L CA 0.538 55.333 54.840 -0.075 0.000 0.807 164 L CB -0.303 41.673 42.059 -0.138 0.000 0.927 164 L HN 0.145 nan 8.230 nan 0.000 0.447 165 C N -1.040 118.230 119.300 -0.050 0.000 2.527 165 C HA 0.035 4.495 4.460 0.001 0.000 0.280 165 C C 2.586 177.556 174.990 -0.034 0.000 1.353 165 C CA -0.403 58.590 59.018 -0.042 0.000 1.749 165 C CB -0.146 27.589 27.740 -0.008 0.000 2.088 165 C HN 0.418 nan 8.230 nan 0.000 0.508 166 L N 1.045 122.251 121.223 -0.029 0.000 1.994 166 L HA -0.098 4.242 4.340 0.001 0.000 0.208 166 L C 2.532 179.366 176.870 -0.060 0.000 1.071 166 L CA 1.891 56.706 54.840 -0.041 0.000 0.745 166 L CB -0.609 41.409 42.059 -0.069 0.000 0.892 166 L HN 0.164 nan 8.230 nan 0.000 0.431 167 V N 0.340 120.191 119.914 -0.104 0.000 2.252 167 V HA -0.237 3.883 4.120 0.001 0.000 0.249 167 V C -0.107 175.804 176.094 -0.306 0.000 1.056 167 V CA 2.555 64.733 62.300 -0.203 0.000 1.022 167 V CB -1.592 30.107 31.823 -0.207 0.000 0.641 167 V HN 0.385 nan 8.190 nan 0.000 0.445 168 P HA -0.169 nan 4.420 nan 0.000 0.217 168 P C 1.642 178.976 177.300 0.058 0.000 1.150 168 P CA 1.232 64.223 63.100 -0.181 0.000 0.832 168 P CB 0.010 31.638 31.700 -0.120 0.000 0.787 169 Q N -0.335 119.507 119.800 0.070 0.000 2.167 169 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 169 Q C 1.846 178.015 176.000 0.282 0.000 0.970 169 Q CA 1.346 57.256 55.803 0.179 0.000 0.855 169 Q CB -1.172 27.702 28.738 0.226 0.000 0.911 169 Q HN 0.005 nan 8.270 nan 0.000 0.438 170 V N 0.332 120.396 119.914 0.250 0.000 2.453 170 V HA -0.188 3.932 4.120 0.001 0.000 0.247 170 V C 2.193 178.425 176.094 0.230 0.000 1.048 170 V CA 1.531 64.006 62.300 0.291 0.000 1.049 170 V CB -1.040 30.866 31.823 0.138 0.000 0.672 170 V HN 0.489 nan 8.190 nan 0.000 0.457 171 A N 0.484 123.423 122.820 0.198 0.000 1.908 171 A HA -0.254 4.066 4.320 0.001 0.000 0.218 171 A C 2.028 179.704 177.584 0.154 0.000 1.181 171 A CA 2.207 54.371 52.037 0.212 0.000 0.627 171 A CB -0.713 18.492 19.000 0.341 0.000 0.818 171 A HN 0.585 nan 8.150 nan 0.000 0.445 172 N N 0.485 119.282 118.700 0.162 0.000 2.120 172 N HA -0.103 4.638 4.740 0.001 0.000 0.188 172 N C 1.821 177.447 175.510 0.192 0.000 1.024 172 N CA 1.631 54.768 53.050 0.145 0.000 0.852 172 N CB -0.593 38.024 38.487 0.217 0.000 1.003 172 N HN 0.474 nan 8.380 nan 0.000 0.424 173 A N 1.154 124.094 122.820 0.199 0.000 1.933 173 A HA -0.166 4.155 4.320 0.001 0.000 0.218 173 A C 2.039 179.735 177.584 0.187 0.000 1.175 173 A CA 1.490 53.641 52.037 0.190 0.000 0.628 173 A CB -0.476 18.666 19.000 0.237 0.000 0.814 173 A HN 0.388 nan 8.150 nan 0.000 0.444 174 E N -0.783 119.511 120.200 0.157 0.000 2.072 174 E HA -0.187 4.163 4.350 0.001 0.000 0.191 174 E C 2.305 178.935 176.600 0.050 0.000 0.985 174 E CA 0.933 57.403 56.400 0.117 0.000 0.801 174 E CB -0.235 29.536 29.700 0.118 0.000 0.750 174 E HN 0.579 nan 8.360 nan 0.000 0.452 175 R N 0.663 121.142 120.500 -0.034 0.000 2.083 175 R HA -0.137 4.204 4.340 0.001 0.000 0.237 175 R C 1.475 177.623 176.300 -0.253 0.000 1.137 175 R CA 1.344 57.321 56.100 -0.205 0.000 0.951 175 R CB -0.232 29.827 30.300 -0.403 0.000 0.851 175 R HN 0.164 nan 8.270 nan 0.000 0.434 176 F N 1.352 121.332 119.950 0.050 0.000 2.725 176 F HA 0.157 4.685 4.527 0.000 0.000 0.303 176 F C 0.411 176.238 175.800 0.046 0.000 1.167 176 F CA 0.165 58.190 58.000 0.042 0.000 1.403 176 F CB 0.137 39.154 39.000 0.028 0.000 1.077 176 F HN -0.009 nan 8.300 nan 0.000 0.537 177 K N -0.322 120.170 120.400 0.154 0.000 3.077 177 K HA -0.176 4.144 4.320 0.001 0.000 0.264 177 K C -0.431 176.254 176.600 0.141 0.000 1.008 177 K CA -0.062 56.301 56.287 0.127 0.000 0.740 177 K CB -2.077 30.487 32.500 0.106 0.000 1.273 177 K HN 0.093 nan 8.250 nan 0.000 0.477 178 V N 1.305 121.318 119.914 0.165 0.000 2.583 178 V HA 0.031 4.152 4.120 0.001 0.000 0.287 178 V C 0.661 176.859 176.094 0.173 0.000 1.051 178 V CA -0.378 62.019 62.300 0.162 0.000 1.010 178 V CB 1.354 33.273 31.823 0.160 0.000 0.988 178 V HN 0.217 nan 8.190 nan 0.000 0.478 179 D N 3.915 124.406 120.400 0.151 0.000 2.336 179 D HA 0.175 4.815 4.640 0.001 0.000 0.249 179 D C 0.730 177.132 176.300 0.170 0.000 1.213 179 D CA 0.039 54.112 54.000 0.122 0.000 0.870 179 D CB 0.850 41.687 40.800 0.061 0.000 1.076 179 D HN 0.440 nan 8.370 nan 0.000 0.483 180 L N 3.011 124.351 121.223 0.195 0.000 2.591 180 L HA 0.016 4.356 4.340 0.001 0.000 0.228 180 L C 2.261 179.171 176.870 0.067 0.000 1.133 180 L CA 0.463 55.470 54.840 0.278 0.000 0.880 180 L CB -0.591 41.633 42.059 0.276 0.000 1.033 180 L HN 0.512 nan 8.230 nan 0.000 0.450 181 T N -2.219 112.321 114.554 -0.024 0.000 2.803 181 T HA -0.089 4.261 4.350 0.001 0.000 0.269 181 T C -0.427 174.161 174.700 -0.186 0.000 1.052 181 T CA 0.701 62.759 62.100 -0.070 0.000 1.136 181 T CB -1.459 67.380 68.868 -0.049 0.000 0.864 181 T HN 0.177 nan 8.240 nan 0.000 0.467 182 P HA 0.059 nan 4.420 nan 0.000 0.234 182 P C -0.497 176.432 177.300 -0.618 0.000 1.167 182 P CA 0.628 63.376 63.100 -0.587 0.000 0.763 182 P CB -0.317 30.874 31.700 -0.848 0.000 0.835 183 Y N -1.229 119.087 120.300 0.026 0.000 2.747 183 Y HA 0.291 4.841 4.550 0.000 0.000 0.362 183 Y C -1.445 174.434 175.900 -0.035 0.000 1.026 183 Y CA -2.585 55.508 58.100 -0.011 0.000 1.135 183 Y CB 0.505 38.945 38.460 -0.032 0.000 1.175 183 Y HN -0.009 nan 8.280 nan 0.000 0.643 184 P HA -0.161 nan 4.420 nan 0.000 0.217 184 P C 1.119 178.423 177.300 0.007 0.000 1.150 184 P CA 1.670 64.781 63.100 0.018 0.000 0.832 184 P CB 0.348 32.046 31.700 -0.003 0.000 0.787 185 T N 0.634 115.191 114.554 0.006 0.000 2.777 185 T HA -0.060 4.291 4.350 0.001 0.000 0.266 185 T C 2.064 176.733 174.700 -0.050 0.000 1.040 185 T CA 1.030 63.116 62.100 -0.024 0.000 1.141 185 T CB -0.754 68.100 68.868 -0.023 0.000 0.868 185 T HN 0.069 nan 8.240 nan 0.000 0.444 186 I N 0.935 121.464 120.570 -0.068 0.000 2.226 186 I HA -0.177 3.993 4.170 0.001 0.000 0.245 186 I C 2.814 178.871 176.117 -0.101 0.000 1.100 186 I CA 0.974 62.180 61.300 -0.156 0.000 1.374 186 I CB -0.345 37.451 38.000 -0.340 0.000 1.057 186 I HN 0.230 nan 8.210 nan 0.000 0.413 187 S N -0.070 115.608 115.700 -0.035 0.000 2.368 187 S HA -0.169 4.301 4.470 0.001 0.000 0.224 187 S C 2.243 176.831 174.600 -0.020 0.000 1.029 187 S CA 1.867 60.064 58.200 -0.006 0.000 0.988 187 S CB -0.110 63.109 63.200 0.033 0.000 0.838 187 S HN 0.377 nan 8.310 nan 0.000 0.462 188 S N 1.182 116.864 115.700 -0.030 0.000 2.368 188 S HA 0.003 4.473 4.470 0.001 0.000 0.225 188 S C 1.726 176.289 174.600 -0.063 0.000 1.030 188 S CA 1.466 59.640 58.200 -0.044 0.000 0.999 188 S CB -0.389 62.780 63.200 -0.052 0.000 0.844 188 S HN 0.522 nan 8.310 nan 0.000 0.459 189 I N 2.024 122.553 120.570 -0.067 0.000 2.252 189 I HA -0.172 3.999 4.170 0.001 0.000 0.245 189 I C 2.501 178.588 176.117 -0.050 0.000 1.102 189 I CA 0.864 62.127 61.300 -0.061 0.000 1.385 189 I CB -0.462 37.512 38.000 -0.042 0.000 1.064 189 I HN 0.394 nan 8.210 nan 0.000 0.414 190 N N 1.666 120.330 118.700 -0.061 0.000 2.069 190 N HA -0.246 4.494 4.740 0.001 0.000 0.191 190 N C 1.847 177.327 175.510 -0.050 0.000 1.031 190 N CA 1.631 54.644 53.050 -0.062 0.000 0.852 190 N CB 0.038 38.505 38.487 -0.033 0.000 1.018 190 N HN 0.328 nan 8.380 nan 0.000 0.423 191 K N 0.427 120.811 120.400 -0.026 0.000 2.063 191 K HA -0.096 4.225 4.320 0.001 0.000 0.208 191 K C 2.342 178.925 176.600 -0.027 0.000 1.048 191 K CA 1.250 57.529 56.287 -0.013 0.000 0.928 191 K CB -0.087 32.408 32.500 -0.008 0.000 0.713 191 K HN 0.218 nan 8.250 nan 0.000 0.442 192 R N 0.532 121.007 120.500 -0.042 0.000 2.120 192 R HA -0.062 4.279 4.340 0.001 0.000 0.234 192 R C 2.215 178.519 176.300 0.006 0.000 1.123 192 R CA 0.953 57.038 56.100 -0.025 0.000 0.975 192 R CB -0.171 30.076 30.300 -0.090 0.000 0.866 192 R HN 0.156 nan 8.270 nan 0.000 0.446 193 L N -0.250 120.910 121.223 -0.105 0.000 2.131 193 L HA -0.113 4.227 4.340 0.001 0.000 0.206 193 L C 1.802 178.372 176.870 -0.499 0.000 1.087 193 L CA 0.364 54.920 54.840 -0.472 0.000 0.767 193 L CB -0.201 41.365 42.059 -0.822 0.000 0.917 193 L HN 0.133 nan 8.230 nan 0.000 0.441 194 L N -0.149 120.960 121.223 -0.191 0.000 2.265 194 L HA -0.118 4.222 4.340 0.001 0.000 0.215 194 L C 2.473 179.389 176.870 0.077 0.000 1.117 194 L CA 1.571 56.427 54.840 0.027 0.000 0.782 194 L CB -0.823 41.296 42.059 0.101 0.000 0.914 194 L HN 0.242 nan 8.230 nan 0.000 0.441 195 V N -3.584 116.348 119.914 0.030 0.000 3.461 195 V HA 0.031 4.152 4.120 0.001 0.000 0.267 195 V C 1.117 177.259 176.094 0.080 0.000 1.186 195 V CA -0.058 62.276 62.300 0.056 0.000 1.154 195 V CB -0.687 31.158 31.823 0.037 0.000 0.802 195 V HN 0.084 nan 8.190 nan 0.000 0.474 196 L N 1.235 122.509 121.223 0.085 0.000 2.380 196 L HA 0.291 4.632 4.340 0.001 0.000 0.273 196 L C 1.805 178.811 176.870 0.227 0.000 1.138 196 L CA 0.060 54.987 54.840 0.145 0.000 0.832 196 L CB 0.915 43.064 42.059 0.149 0.000 1.124 196 L HN 0.204 nan 8.230 nan 0.000 0.454 197 E N 3.048 123.351 120.200 0.171 0.000 2.097 197 E HA -0.256 4.094 4.350 0.001 0.000 0.196 197 E C 1.883 178.598 176.600 0.191 0.000 1.000 197 E CA 2.086 58.579 56.400 0.154 0.000 0.804 197 E CB 0.067 29.829 29.700 0.103 0.000 0.740 197 E HN 0.729 nan 8.360 nan 0.000 0.454 198 A N -0.941 122.007 122.820 0.214 0.000 2.067 198 A HA -0.058 4.262 4.320 0.001 0.000 0.219 198 A C 1.675 179.326 177.584 0.111 0.000 1.158 198 A CA 1.067 53.181 52.037 0.129 0.000 0.661 198 A CB -0.612 18.411 19.000 0.038 0.000 0.801 198 A HN 0.332 nan 8.150 nan 0.000 0.452 199 F N -0.464 119.587 119.950 0.169 0.000 2.765 199 F HA 0.131 4.658 4.527 0.000 0.000 0.302 199 F C 2.357 178.396 175.800 0.399 0.000 1.111 199 F CA 0.588 58.760 58.000 0.288 0.000 1.359 199 F CB 0.144 39.250 39.000 0.178 0.000 1.097 199 F HN 0.286 nan 8.300 nan 0.000 0.577 200 Q N -1.053 118.987 119.800 0.400 0.000 2.387 200 Q HA 0.017 4.357 4.340 0.001 0.000 0.208 200 Q C 2.240 178.357 176.000 0.195 0.000 0.935 200 Q CA 0.629 56.599 55.803 0.277 0.000 0.891 200 Q CB -0.406 28.435 28.738 0.171 0.000 1.007 200 Q HN 0.221 nan 8.270 nan 0.000 0.548 201 V N 1.741 121.750 119.914 0.158 0.000 2.867 201 V HA -0.162 3.958 4.120 0.001 0.000 0.260 201 V C 1.792 177.953 176.094 0.111 0.000 1.099 201 V CA 2.132 64.493 62.300 0.103 0.000 1.122 201 V CB -0.148 31.726 31.823 0.085 0.000 0.708 201 V HN 0.460 nan 8.190 nan 0.000 0.490 202 S N -2.029 113.775 115.700 0.173 0.000 2.540 202 S HA 0.089 4.560 4.470 0.001 0.000 0.218 202 S C 0.906 175.446 174.600 -0.101 0.000 0.977 202 S CA -0.353 57.939 58.200 0.153 0.000 0.918 202 S CB -0.432 62.936 63.200 0.280 0.000 0.806 202 S HN 0.732 nan 8.310 nan 0.000 0.496 203 H N 3.197 122.142 119.070 -0.207 0.000 2.897 203 H HA 0.139 4.695 4.556 0.001 0.000 0.347 203 H C -1.893 173.055 175.328 -0.633 0.000 1.068 203 H CA -0.731 54.941 56.048 -0.627 0.000 1.426 203 H CB 1.083 30.712 29.762 -0.221 0.000 1.410 203 H HN 0.008 nan 8.280 nan 0.000 0.597 204 P HA -0.147 nan 4.420 nan 0.000 0.217 204 P C 1.179 178.464 177.300 -0.026 0.000 1.148 204 P CA 1.369 64.185 63.100 -0.473 0.000 0.828 204 P CB 0.104 31.440 31.700 -0.606 0.000 0.783 205 C N -1.494 117.924 119.300 0.196 0.000 2.539 205 C HA 0.116 4.576 4.460 0.001 0.000 0.271 205 C C 1.540 176.519 174.990 -0.019 0.000 1.412 205 C CA 0.198 59.273 59.018 0.096 0.000 1.729 205 C CB -1.563 26.234 27.740 0.095 0.000 1.739 205 C HN 0.231 nan 8.230 nan 0.000 0.570 206 R N -0.118 120.370 120.500 -0.021 0.000 2.690 206 R HA 0.167 4.508 4.340 0.001 0.000 0.419 206 R C -0.349 175.915 176.300 -0.060 0.000 1.090 206 R CA -0.129 55.941 56.100 -0.051 0.000 1.064 206 R CB 0.300 30.582 30.300 -0.030 0.000 1.391 206 R HN 0.421 nan 8.270 nan 0.000 0.586 207 Q N 0.075 119.829 119.800 -0.076 0.000 2.204 207 Q HA 0.280 4.620 4.340 0.001 0.000 0.254 207 Q C -1.834 174.115 176.000 -0.084 0.000 0.981 207 Q CA -2.422 53.348 55.803 -0.055 0.000 0.897 207 Q CB 1.092 29.827 28.738 -0.005 0.000 1.273 207 Q HN -0.141 nan 8.270 nan 0.000 0.464 208 P HA -0.109 nan 4.420 nan 0.000 0.225 208 P C 0.204 177.458 177.300 -0.077 0.000 1.148 208 P CA 1.134 64.194 63.100 -0.067 0.000 0.779 208 P CB 0.327 31.997 31.700 -0.049 0.000 0.780 209 D N -2.863 117.495 120.400 -0.070 0.000 2.402 209 D HA 0.019 4.660 4.640 0.001 0.000 0.216 209 D C -0.164 175.902 176.300 -0.390 0.000 1.128 209 D CA 0.090 54.040 54.000 -0.082 0.000 0.833 209 D CB -0.802 40.064 40.800 0.109 0.000 0.971 209 D HN -0.040 nan 8.370 nan 0.000 0.503 210 T N 2.703 116.948 114.554 -0.514 0.000 2.901 210 T HA 0.298 4.648 4.350 0.001 0.000 0.301 210 T C -2.309 172.038 174.700 -0.589 0.000 1.012 210 T CA -0.739 60.805 62.100 -0.928 0.000 1.135 210 T CB 1.201 69.762 68.868 -0.511 0.000 0.936 210 T HN 0.032 nan 8.240 nan 0.000 0.539 211 P HA 0.174 nan 4.420 nan 0.000 0.268 211 P C 0.386 177.562 177.300 -0.205 0.000 1.204 211 P CA -0.204 62.720 63.100 -0.294 0.000 0.768 211 P CB 0.258 31.828 31.700 -0.217 0.000 0.842 212 T N 0.000 114.472 114.554 -0.137 0.000 3.816 212 T HA 0.000 4.350 4.350 0.001 0.000 0.228 212 T CA 0.000 62.039 62.100 -0.102 0.000 1.349 212 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658