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 2r6h_1_D DATA FIRST_RESID 128 DATA SEQUENCE GVKEWECEVL SNKNVSTFIK EFVVKLPEGE TXNFKSGSYA QIKIPKYNIR DATA SEQUENCE YADYDIQDRF RGDWDKXDAW SLTCKNEEET VRAYSXANYP AEGNIITLNV DATA SEQUENCE RIATPPFDRA ANKWKAGIKP GISSSYIFSL KPGDKVXXSG PYGDFHIQDT DATA SEQUENCE DAEXLYIGGG AGXAPLRAQI LHLFRTLKTG RKVSYWYGAR SKNEIFYEED DATA SEQUENCE FREIEREFPN FKFHIALSDP QPEDNWTGYV GFIHQVIYDN YLKDHDAPED DATA SEQUENCE IEYYXCGPGP XANAVKGXLE NLGVPRNXLF FDDF 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G C 0.000 174.823 174.900 -0.129 0.000 0.946 128 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 129 V N 0.762 120.580 119.914 -0.159 0.000 2.697 129 V HA 0.433 4.553 4.120 0.000 0.000 0.300 129 V C -0.408 175.526 176.094 -0.266 0.000 1.115 129 V CA -1.011 61.134 62.300 -0.258 0.000 0.912 129 V CB 2.126 33.724 31.823 -0.374 0.000 1.024 129 V HN 0.390 nan 8.190 nan 0.000 0.431 130 K N 2.837 123.007 120.400 -0.384 0.000 2.106 130 K HA 0.729 5.050 4.320 0.000 0.000 0.246 130 K C -0.498 175.560 176.600 -0.903 0.000 0.987 130 K CA -0.782 55.110 56.287 -0.659 0.000 0.904 130 K CB 2.105 34.096 32.500 -0.847 0.000 1.071 130 K HN 0.722 nan 8.250 nan 0.000 0.453 131 E N 2.131 121.801 120.200 -0.882 0.000 2.325 131 E HA 0.145 4.496 4.350 0.000 0.000 0.248 131 E C -1.214 175.112 176.600 -0.456 0.000 0.912 131 E CA -0.592 55.485 56.400 -0.539 0.000 0.782 131 E CB 0.709 30.284 29.700 -0.208 0.000 1.264 131 E HN 0.425 nan 8.360 nan 0.000 0.417 132 W N 2.166 123.482 121.300 0.027 0.000 2.390 132 W HA 0.361 5.021 4.660 0.000 0.000 0.362 132 W C 0.256 176.794 176.519 0.033 0.000 1.206 132 W CA -0.874 56.486 57.345 0.024 0.000 1.355 132 W CB 0.856 30.325 29.460 0.014 0.000 1.278 132 W HN 0.523 nan 8.180 nan 0.000 0.653 133 E N 1.076 121.445 120.200 0.281 0.000 2.081 133 E HA 0.357 4.707 4.350 0.000 0.000 0.276 133 E C -0.809 175.881 176.600 0.151 0.000 0.950 133 E CA -0.226 56.282 56.400 0.180 0.000 0.776 133 E CB 0.502 30.276 29.700 0.124 0.000 1.094 133 E HN 0.305 nan 8.360 nan 0.000 0.402 134 C N 3.346 122.719 119.300 0.121 0.000 2.345 134 C HA 0.588 5.048 4.460 0.000 0.000 0.370 134 C C -0.059 174.942 174.990 0.018 0.000 1.209 134 C CA -0.784 58.259 59.018 0.042 0.000 2.133 134 C CB 0.675 28.417 27.740 0.004 0.000 2.293 134 C HN 0.861 nan 8.230 nan 0.000 0.544 135 E N -0.261 119.921 120.200 -0.030 0.000 2.256 135 E HA 0.631 4.982 4.350 0.000 0.000 0.267 135 E C -1.514 175.028 176.600 -0.097 0.000 0.892 135 E CA -0.575 55.805 56.400 -0.034 0.000 0.775 135 E CB 1.297 30.986 29.700 -0.019 0.000 1.207 135 E HN 0.378 nan 8.360 nan 0.000 0.420 136 V N 4.430 124.289 119.914 -0.092 0.000 2.572 136 V HA 0.001 4.121 4.120 0.000 0.000 0.291 136 V C 1.021 177.039 176.094 -0.125 0.000 1.039 136 V CA 0.136 62.339 62.300 -0.161 0.000 1.055 136 V CB 0.526 32.311 31.823 -0.064 0.000 0.969 136 V HN 0.757 nan 8.190 nan 0.000 0.482 137 L N 3.299 124.426 121.223 -0.160 0.000 2.265 137 L HA 0.227 4.567 4.340 0.000 0.000 0.195 137 L C 0.778 177.594 176.870 -0.090 0.000 1.083 137 L CA 0.568 55.343 54.840 -0.108 0.000 0.798 137 L CB 0.054 42.049 42.059 -0.107 0.000 0.989 137 L HN 0.766 nan 8.230 nan 0.000 0.472 138 S N -0.749 114.887 115.700 -0.106 0.000 2.672 138 S HA 0.383 4.853 4.470 0.000 0.000 0.291 138 S C -0.747 173.811 174.600 -0.070 0.000 1.145 138 S CA -0.696 57.458 58.200 -0.077 0.000 1.013 138 S CB 1.721 64.884 63.200 -0.062 0.000 1.017 138 S HN 0.069 nan 8.310 nan 0.000 0.487 139 N N 2.482 121.143 118.700 -0.066 0.000 2.990 139 N HA 0.264 5.004 4.740 0.000 0.000 0.288 139 N C -1.119 174.286 175.510 -0.174 0.000 1.624 139 N CA -0.285 52.706 53.050 -0.098 0.000 0.961 139 N CB 0.389 38.818 38.487 -0.097 0.000 1.259 139 N HN 0.537 nan 8.380 nan 0.000 0.489 140 K N 1.008 121.317 120.400 -0.151 0.000 2.183 140 K HA 0.275 4.595 4.320 0.000 0.000 0.274 140 K C -0.185 176.284 176.600 -0.220 0.000 1.009 140 K CA -0.782 55.417 56.287 -0.146 0.000 0.888 140 K CB 1.009 33.465 32.500 -0.074 0.000 1.078 140 K HN 0.220 nan 8.250 nan 0.000 0.459 141 N N 0.875 119.432 118.700 -0.239 0.000 2.292 141 N HA -0.116 4.624 4.740 0.000 0.000 0.258 141 N C 0.736 176.045 175.510 -0.336 0.000 1.261 141 N CA 0.181 53.022 53.050 -0.349 0.000 0.845 141 N CB 0.545 38.800 38.487 -0.387 0.000 1.064 141 N HN 0.326 nan 8.380 nan 0.000 0.471 142 V N 0.560 120.157 119.914 -0.529 0.000 3.455 142 V HA 0.151 4.271 4.120 0.000 0.000 0.250 142 V C 0.527 176.277 176.094 -0.574 0.000 1.230 142 V CA 1.086 63.059 62.300 -0.544 0.000 1.105 142 V CB 0.092 31.409 31.823 -0.843 0.000 0.850 142 V HN 0.839 nan 8.190 nan 0.000 0.461 143 S N -2.236 113.018 115.700 -0.743 0.000 2.851 143 S HA 0.267 4.737 4.470 0.000 0.000 0.317 143 S C 0.926 174.914 174.600 -1.019 0.000 1.144 143 S CA 0.433 58.301 58.200 -0.553 0.000 0.862 143 S CB 1.239 64.383 63.200 -0.092 0.000 1.259 143 S HN 0.038 nan 8.310 nan 0.000 0.564 144 T N 0.599 114.854 114.554 -0.499 0.000 2.833 144 T HA 0.077 4.427 4.350 0.000 0.000 0.269 144 T C 0.138 174.595 174.700 -0.405 0.000 1.054 144 T CA 1.678 63.504 62.100 -0.457 0.000 1.135 144 T CB -0.509 68.123 68.868 -0.394 0.000 0.869 144 T HN 0.527 nan 8.240 nan 0.000 0.466 145 F N -0.343 119.627 119.950 0.033 0.000 2.781 145 F HA 0.485 5.012 4.527 0.000 0.000 0.322 145 F C 0.127 176.018 175.800 0.152 0.000 1.108 145 F CA -1.109 56.953 58.000 0.105 0.000 1.179 145 F CB 0.539 39.539 39.000 -0.000 0.000 1.072 145 F HN 0.003 nan 8.300 nan 0.000 0.545 146 I N 0.760 121.426 120.570 0.159 0.000 2.406 146 I HA 0.288 4.458 4.170 0.000 0.000 0.290 146 I C -0.231 175.781 176.117 -0.174 0.000 0.999 146 I CA -0.776 60.565 61.300 0.069 0.000 1.124 146 I CB 1.891 39.858 38.000 -0.056 0.000 1.289 146 I HN -0.181 nan 8.210 nan 0.000 0.441 147 K N 4.429 124.702 120.400 -0.211 0.000 2.110 147 K HA 0.286 4.606 4.320 0.000 0.000 0.263 147 K C -0.249 176.181 176.600 -0.283 0.000 0.975 147 K CA -0.594 55.418 56.287 -0.458 0.000 0.895 147 K CB 1.478 33.401 32.500 -0.962 0.000 1.060 147 K HN 0.502 nan 8.250 nan 0.000 0.448 148 E N 3.602 123.661 120.200 -0.235 0.000 1.993 148 E HA 0.060 4.410 4.350 0.000 0.000 0.271 148 E C -1.309 175.287 176.600 -0.006 0.000 1.008 148 E CA -0.450 55.898 56.400 -0.087 0.000 0.814 148 E CB 0.314 29.964 29.700 -0.083 0.000 1.098 148 E HN 0.289 nan 8.360 nan 0.000 0.407 149 F N 5.407 125.259 119.950 -0.164 0.000 2.413 149 F HA 0.210 4.737 4.527 0.000 0.000 0.359 149 F C -0.923 174.820 175.800 -0.096 0.000 1.122 149 F CA -0.691 57.204 58.000 -0.175 0.000 1.160 149 F CB 0.537 39.404 39.000 -0.221 0.000 1.146 149 F HN 0.065 nan 8.300 nan 0.000 0.514 150 V N 7.684 127.380 119.914 -0.365 0.000 2.357 150 V HA 0.537 4.657 4.120 0.000 0.000 0.284 150 V C -0.295 175.521 176.094 -0.463 0.000 1.018 150 V CA -0.734 61.366 62.300 -0.332 0.000 0.841 150 V CB 1.158 32.887 31.823 -0.157 0.000 0.991 150 V HN 0.642 nan 8.190 nan 0.000 0.437 151 V N 1.972 121.626 119.914 -0.434 0.000 3.113 151 V HA 0.798 4.918 4.120 0.000 0.000 0.316 151 V C -0.625 175.344 176.094 -0.209 0.000 1.125 151 V CA -1.010 61.077 62.300 -0.355 0.000 1.026 151 V CB 2.158 33.758 31.823 -0.370 0.000 1.080 151 V HN 0.829 nan 8.190 nan 0.000 0.444 152 K N 1.940 122.242 120.400 -0.162 0.000 2.578 152 K HA 0.582 4.902 4.320 0.000 0.000 0.250 152 K C -1.547 174.975 176.600 -0.130 0.000 0.955 152 K CA -0.753 55.451 56.287 -0.138 0.000 0.825 152 K CB 1.705 34.139 32.500 -0.111 0.000 1.151 152 K HN 0.698 nan 8.250 nan 0.000 0.432 153 L N 4.551 125.658 121.223 -0.193 0.000 2.473 153 L HA 0.277 4.617 4.340 0.000 0.000 0.268 153 L C -2.017 174.764 176.870 -0.149 0.000 1.215 153 L CA -1.410 53.288 54.840 -0.237 0.000 0.823 153 L CB -0.329 41.387 42.059 -0.572 0.000 1.099 153 L HN 0.603 nan 8.230 nan 0.000 0.483 154 P HA 0.017 nan 4.420 nan 0.000 0.269 154 P C -1.016 176.253 177.300 -0.051 0.000 1.211 154 P CA -0.443 62.644 63.100 -0.022 0.000 0.781 154 P CB 0.111 31.843 31.700 0.052 0.000 0.877 155 E N 1.005 121.186 120.200 -0.031 0.000 2.585 155 E HA 0.237 4.587 4.350 0.000 0.000 0.252 155 E C 0.849 177.429 176.600 -0.033 0.000 0.981 155 E CA 0.093 56.470 56.400 -0.038 0.000 0.943 155 E CB -0.987 28.699 29.700 -0.024 0.000 0.923 155 E HN 0.761 nan 8.360 nan 0.000 0.486 156 G N 2.198 110.967 108.800 -0.052 0.000 2.149 156 G HA2 -0.233 3.728 3.960 0.000 0.000 0.235 156 G HA3 -0.233 3.728 3.960 0.000 0.000 0.235 156 G C -0.381 174.494 174.900 -0.043 0.000 1.018 156 G CA -0.035 45.040 45.100 -0.042 0.000 0.728 156 G HN 0.540 nan 8.290 nan 0.000 0.508 157 E N -0.014 120.126 120.200 -0.100 0.000 2.212 157 E HA 0.784 5.134 4.350 0.000 0.000 0.270 157 E C 0.205 176.656 176.600 -0.249 0.000 0.956 157 E CA -0.154 56.157 56.400 -0.150 0.000 0.825 157 E CB 1.966 31.482 29.700 -0.307 0.000 1.167 157 E HN 0.208 nan 8.360 nan 0.000 0.400 161 F N -0.528 119.389 119.950 -0.055 0.000 2.593 161 F HA 0.685 5.212 4.527 0.000 0.000 0.320 161 F C 0.005 175.752 175.800 -0.089 0.000 1.060 161 F CA -0.951 57.024 58.000 -0.043 0.000 0.940 161 F CB 1.296 40.296 39.000 -0.000 0.000 1.268 161 F HN -0.246 nan 8.300 nan 0.000 0.475 162 K N 2.010 122.470 120.400 0.100 0.000 2.234 162 K HA 0.217 4.537 4.320 0.000 0.000 0.282 162 K C -0.293 176.446 176.600 0.232 0.000 1.039 162 K CA -0.181 56.054 56.287 -0.088 0.000 0.928 162 K CB 1.542 33.770 32.500 -0.453 0.000 1.039 162 K HN 0.924 nan 8.250 nan 0.000 0.470 163 S N 0.937 116.666 115.700 0.047 0.000 2.544 163 S HA 0.242 4.712 4.470 0.000 0.000 0.290 163 S C 1.098 175.902 174.600 0.339 0.000 1.276 163 S CA 0.370 58.730 58.200 0.268 0.000 1.075 163 S CB 0.434 63.696 63.200 0.104 0.000 0.849 163 S HN 0.892 nan 8.310 nan 0.000 0.494 164 G N 2.415 111.477 108.800 0.437 0.000 2.380 164 G HA2 -0.187 3.773 3.960 0.000 0.000 0.197 164 G HA3 -0.187 3.773 3.960 0.000 0.000 0.197 164 G C 0.290 175.495 174.900 0.508 0.000 1.001 164 G CA -0.091 45.350 45.100 0.568 0.000 0.668 164 G HN 0.884 nan 8.290 nan 0.000 0.483 165 S N 0.103 116.057 115.700 0.423 0.000 2.617 165 S HA 0.633 5.103 4.470 0.000 0.000 0.255 165 S C -0.099 174.652 174.600 0.252 0.000 1.318 165 S CA 0.679 59.064 58.200 0.309 0.000 0.978 165 S CB 0.394 63.752 63.200 0.264 0.000 0.961 165 S HN 1.199 nan 8.310 nan 0.000 0.582 166 Y N -2.039 118.334 120.300 0.122 0.000 2.609 166 Y HA 0.855 5.405 4.550 0.000 0.000 0.342 166 Y C -0.566 175.430 175.900 0.160 0.000 1.058 166 Y CA -1.488 56.663 58.100 0.085 0.000 1.055 166 Y CB 0.660 39.148 38.460 0.046 0.000 1.292 166 Y HN 0.675 nan 8.280 nan 0.000 0.476 167 A N 1.188 124.188 122.820 0.301 0.000 2.387 167 A HA 0.780 5.100 4.320 0.000 0.000 0.298 167 A C -1.413 176.408 177.584 0.394 0.000 1.165 167 A CA -1.096 51.119 52.037 0.296 0.000 0.814 167 A CB 1.853 20.975 19.000 0.203 0.000 1.357 167 A HN 0.813 nan 8.150 nan 0.000 0.443 168 Q N -0.190 119.829 119.800 0.364 0.000 2.337 168 Q HA 0.596 4.936 4.340 0.000 0.000 0.270 168 Q C -1.647 174.507 176.000 0.256 0.000 1.043 168 Q CA -0.361 55.598 55.803 0.261 0.000 0.794 168 Q CB 2.260 31.074 28.738 0.127 0.000 1.281 168 Q HN 0.609 nan 8.270 nan 0.000 0.446 169 I N 1.723 122.451 120.570 0.264 0.000 2.460 169 I HA 0.284 4.454 4.170 0.000 0.000 0.298 169 I C -0.192 176.038 176.117 0.189 0.000 0.989 169 I CA -0.544 60.911 61.300 0.259 0.000 1.173 169 I CB 1.372 39.568 38.000 0.326 0.000 1.338 169 I HN 0.215 nan 8.210 nan 0.000 0.456 170 K N 5.632 126.127 120.400 0.158 0.000 2.312 170 K HA 0.379 4.699 4.320 0.000 0.000 0.287 170 K C -0.867 175.768 176.600 0.057 0.000 1.062 170 K CA -0.544 55.800 56.287 0.094 0.000 0.934 170 K CB 0.779 33.324 32.500 0.076 0.000 1.027 170 K HN 0.352 nan 8.250 nan 0.000 0.478 171 I N 7.055 127.626 120.570 0.002 0.000 2.282 171 I HA 0.158 4.328 4.170 0.000 0.000 0.290 171 I C -1.804 174.198 176.117 -0.191 0.000 1.090 171 I CA -3.277 57.942 61.300 -0.135 0.000 1.231 171 I CB -0.042 37.955 38.000 -0.006 0.000 1.434 171 I HN 0.331 nan 8.210 nan 0.000 0.487 172 P HA 0.044 nan 4.420 nan 0.000 0.271 172 P C -0.176 177.060 177.300 -0.106 0.000 1.238 172 P CA -0.362 62.644 63.100 -0.157 0.000 0.794 172 P CB 0.787 32.408 31.700 -0.132 0.000 0.959 173 K N 0.760 121.121 120.400 -0.066 0.000 2.440 173 K HA 0.217 4.537 4.320 0.000 0.000 0.270 173 K C 0.055 176.671 176.600 0.027 0.000 0.980 173 K CA 0.680 56.910 56.287 -0.094 0.000 0.953 173 K CB -0.153 32.312 32.500 -0.058 0.000 0.925 173 K HN 0.616 nan 8.250 nan 0.000 0.497 174 Y N -2.087 118.211 120.300 -0.002 0.000 2.732 174 Y HA 0.338 4.888 4.550 0.000 0.000 0.342 174 Y C -1.918 174.026 175.900 0.074 0.000 1.203 174 Y CA -1.374 56.763 58.100 0.060 0.000 1.092 174 Y CB 1.409 39.948 38.460 0.131 0.000 1.345 174 Y HN 0.660 nan 8.280 nan 0.000 0.458 175 N N 1.634 120.586 118.700 0.420 0.000 2.480 175 N HA 0.695 5.435 4.740 0.000 0.000 0.289 175 N C -1.812 173.885 175.510 0.313 0.000 1.073 175 N CA -0.622 52.620 53.050 0.321 0.000 0.885 175 N CB 1.864 40.442 38.487 0.153 0.000 1.421 175 N HN 0.815 nan 8.380 nan 0.000 0.503 176 I N -0.353 120.409 120.570 0.320 0.000 3.095 176 I HA 0.671 4.841 4.170 0.000 0.000 0.310 176 I C -1.242 174.960 176.117 0.143 0.000 1.196 176 I CA -0.829 60.582 61.300 0.184 0.000 0.985 176 I CB 1.949 40.023 38.000 0.123 0.000 1.250 176 I HN 0.373 nan 8.210 nan 0.000 0.446 177 R N 2.793 123.329 120.500 0.060 0.000 2.750 177 R HA 0.407 4.747 4.340 0.000 0.000 0.281 177 R C -0.656 175.598 176.300 -0.078 0.000 0.972 177 R CA -0.697 55.437 56.100 0.057 0.000 0.912 177 R CB 0.655 30.994 30.300 0.065 0.000 1.187 177 R HN 0.940 nan 8.270 nan 0.000 0.464 178 Y N 0.695 120.793 120.300 -0.338 0.000 2.352 178 Y HA -0.174 4.376 4.550 0.000 0.000 0.292 178 Y C 2.486 178.383 175.900 -0.004 0.000 1.136 178 Y CA 1.122 58.906 58.100 -0.528 0.000 1.227 178 Y CB 0.020 38.424 38.460 -0.094 0.000 0.991 178 Y HN 0.846 nan 8.280 nan 0.000 0.545 179 A N 0.171 123.176 122.820 0.309 0.000 2.042 179 A HA -0.235 4.085 4.320 0.000 0.000 0.222 179 A C 1.426 179.097 177.584 0.146 0.000 1.167 179 A CA 2.163 54.370 52.037 0.283 0.000 0.649 179 A CB -0.469 18.620 19.000 0.147 0.000 0.809 179 A HN 0.385 nan 8.150 nan 0.000 0.457 180 D N -1.895 118.545 120.400 0.066 0.000 2.349 180 D HA 0.117 4.757 4.640 0.000 0.000 0.214 180 D C -0.223 176.173 176.300 0.160 0.000 1.063 180 D CA -0.086 53.953 54.000 0.064 0.000 0.847 180 D CB -0.072 40.751 40.800 0.038 0.000 0.933 180 D HN 0.386 nan 8.370 nan 0.000 0.513 181 Y N 1.287 121.676 120.300 0.147 0.000 2.335 181 Y HA 0.176 4.726 4.550 0.000 0.000 0.348 181 Y C 0.996 176.926 175.900 0.050 0.000 1.280 181 Y CA -0.738 57.404 58.100 0.070 0.000 1.504 181 Y CB 0.312 38.795 38.460 0.039 0.000 1.366 181 Y HN -0.218 nan 8.280 nan 0.000 0.621 182 D N 1.728 122.209 120.400 0.135 0.000 2.446 182 D HA 0.303 4.943 4.640 0.000 0.000 0.251 182 D C -1.331 174.949 176.300 -0.033 0.000 1.137 182 D CA -0.270 53.750 54.000 0.034 0.000 0.890 182 D CB -0.110 40.684 40.800 -0.010 0.000 1.071 182 D HN 0.248 nan 8.370 nan 0.000 0.528 183 I N 2.216 122.783 120.570 -0.006 0.000 2.433 183 I HA 0.306 4.476 4.170 0.000 0.000 0.292 183 I C 0.580 176.726 176.117 0.049 0.000 1.001 183 I CA -0.900 60.374 61.300 -0.044 0.000 1.119 183 I CB 1.326 39.161 38.000 -0.275 0.000 1.289 183 I HN 0.209 nan 8.210 nan 0.000 0.438 184 Q N 3.091 122.962 119.800 0.118 0.000 2.479 184 Q HA -0.017 4.323 4.340 0.000 0.000 0.267 184 Q C 0.624 176.625 176.000 0.001 0.000 1.071 184 Q CA 0.128 55.966 55.803 0.059 0.000 0.935 184 Q CB 0.653 29.421 28.738 0.050 0.000 1.295 184 Q HN 0.470 nan 8.270 nan 0.000 0.476 185 D N 1.023 121.388 120.400 -0.059 0.000 2.127 185 D HA -0.252 4.388 4.640 0.000 0.000 0.190 185 D C 1.492 177.727 176.300 -0.108 0.000 1.000 185 D CA 2.051 56.014 54.000 -0.061 0.000 0.839 185 D CB -0.277 40.481 40.800 -0.070 0.000 0.955 185 D HN 0.644 nan 8.370 nan 0.000 0.446 186 R N -0.284 120.044 120.500 -0.285 0.000 2.341 186 R HA -0.038 4.302 4.340 0.000 0.000 0.213 186 R C 0.973 177.019 176.300 -0.424 0.000 1.082 186 R CA 0.940 56.798 56.100 -0.402 0.000 1.017 186 R CB -0.372 29.580 30.300 -0.580 0.000 0.860 186 R HN 0.202 nan 8.270 nan 0.000 0.473 187 F N 0.207 120.165 119.950 0.014 0.000 2.637 187 F HA 0.369 4.896 4.527 0.000 0.000 0.284 187 F C 2.173 178.022 175.800 0.081 0.000 1.105 187 F CA -0.618 57.394 58.000 0.020 0.000 1.356 187 F CB -0.189 38.793 39.000 -0.029 0.000 1.096 187 F HN -0.212 nan 8.300 nan 0.000 0.616 188 R N 0.761 121.399 120.500 0.230 0.000 2.119 188 R HA -0.176 4.164 4.340 0.000 0.000 0.246 188 R C 2.454 178.995 176.300 0.401 0.000 1.146 188 R CA 1.430 57.717 56.100 0.311 0.000 0.962 188 R CB -1.354 29.136 30.300 0.316 0.000 0.863 188 R HN 0.429 nan 8.270 nan 0.000 0.442 189 G N 1.545 110.507 108.800 0.271 0.000 2.649 189 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 189 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 189 G C 1.087 176.135 174.900 0.248 0.000 1.189 189 G CA 1.356 46.593 45.100 0.228 0.000 0.777 189 G HN 0.312 nan 8.290 nan 0.000 0.602 190 D N -0.477 120.065 120.400 0.237 0.000 2.264 190 D HA -0.060 4.580 4.640 0.000 0.000 0.208 190 D C 2.089 178.498 176.300 0.183 0.000 0.966 190 D CA 0.542 54.637 54.000 0.158 0.000 0.864 190 D CB -0.104 40.720 40.800 0.040 0.000 0.933 190 D HN 0.535 nan 8.370 nan 0.000 0.499 191 W N 1.497 122.805 121.300 0.013 0.000 2.467 191 W HA -0.049 4.611 4.660 0.000 0.000 0.275 191 W C 1.989 178.513 176.519 0.008 0.000 1.239 191 W CA 0.256 57.538 57.345 -0.105 0.000 1.266 191 W CB -0.227 28.925 29.460 -0.513 0.000 1.112 191 W HN -0.085 nan 8.180 nan 0.000 0.576 192 D N 0.048 120.715 120.400 0.446 0.000 2.103 192 D HA -0.087 4.553 4.640 0.000 0.000 0.199 192 D C 1.290 177.746 176.300 0.260 0.000 0.978 192 D CA 1.035 55.301 54.000 0.444 0.000 0.829 192 D CB -0.400 40.633 40.800 0.388 0.000 0.981 192 D HN -0.001 nan 8.370 nan 0.000 0.464 196 A N -0.235 122.802 122.820 0.361 0.000 2.067 196 A HA 0.054 4.374 4.320 0.000 0.000 0.217 196 A C 1.694 179.419 177.584 0.235 0.000 1.156 196 A CA 0.503 52.692 52.037 0.253 0.000 0.683 196 A CB -0.657 18.291 19.000 -0.086 0.000 0.808 196 A HN 0.548 nan 8.150 nan 0.000 0.455 197 W N 0.367 121.953 121.300 0.476 0.000 2.392 197 W HA -0.094 4.566 4.660 0.000 0.000 0.279 197 W C 2.269 178.913 176.519 0.207 0.000 1.225 197 W CA 0.948 58.512 57.345 0.365 0.000 1.233 197 W CB -0.146 29.486 29.460 0.286 0.000 1.122 197 W HN 0.241 nan 8.180 nan 0.000 0.561 198 S N 0.218 116.136 115.700 0.363 0.000 2.527 198 S HA 0.080 4.550 4.470 0.000 0.000 0.222 198 S C 0.835 175.459 174.600 0.040 0.000 0.985 198 S CA 0.114 58.442 58.200 0.212 0.000 0.921 198 S CB -0.294 63.040 63.200 0.223 0.000 0.772 198 S HN -0.010 nan 8.310 nan 0.000 0.529 199 L N 2.410 123.540 121.223 -0.156 0.000 2.461 199 L HA 0.237 4.577 4.340 0.000 0.000 0.272 199 L C 0.852 177.478 176.870 -0.406 0.000 1.197 199 L CA -0.068 54.466 54.840 -0.510 0.000 0.836 199 L CB 0.451 41.797 42.059 -1.190 0.000 1.105 199 L HN 0.179 nan 8.230 nan 0.000 0.477 200 T N -0.863 113.526 114.554 -0.274 0.000 2.865 200 T HA 0.615 4.965 4.350 0.000 0.000 0.294 200 T C -1.035 173.666 174.700 0.002 0.000 1.119 200 T CA -0.796 61.269 62.100 -0.058 0.000 1.007 200 T CB 1.881 70.752 68.868 0.004 0.000 1.225 200 T HN 0.622 nan 8.240 nan 0.000 0.515 201 C N 1.055 120.449 119.300 0.156 0.000 2.811 201 C HA 0.733 5.193 4.460 0.000 0.000 0.352 201 C C -0.970 174.170 174.990 0.250 0.000 1.098 201 C CA -0.596 58.552 59.018 0.217 0.000 1.295 201 C CB 0.832 28.792 27.740 0.367 0.000 1.758 201 C HN 1.084 nan 8.230 nan 0.000 0.488 202 K N 2.932 123.365 120.400 0.055 0.000 2.207 202 K HA 0.528 4.848 4.320 0.000 0.000 0.255 202 K C -0.935 175.476 176.600 -0.316 0.000 0.941 202 K CA -0.392 55.841 56.287 -0.090 0.000 0.825 202 K CB 1.413 33.883 32.500 -0.049 0.000 1.119 202 K HN 0.608 nan 8.250 nan 0.000 0.430 203 N N 1.981 120.335 118.700 -0.577 0.000 2.491 203 N HA 0.075 4.815 4.740 0.000 0.000 0.274 203 N C 0.113 175.436 175.510 -0.311 0.000 1.023 203 N CA -0.269 52.454 53.050 -0.544 0.000 0.902 203 N CB 1.098 39.019 38.487 -0.943 0.000 1.267 203 N HN 0.520 nan 8.380 nan 0.000 0.503 204 E N 1.610 121.697 120.200 -0.187 0.000 2.021 204 E HA -0.063 4.288 4.350 0.000 0.000 0.189 204 E C -0.331 176.208 176.600 -0.101 0.000 0.980 204 E CA 1.001 57.331 56.400 -0.118 0.000 0.803 204 E CB -0.035 29.616 29.700 -0.083 0.000 0.766 204 E HN 0.539 nan 8.360 nan 0.000 0.449 205 E N 1.947 122.090 120.200 -0.096 0.000 2.227 205 E HA 0.034 4.384 4.350 0.000 0.000 0.282 205 E C -0.183 176.369 176.600 -0.080 0.000 1.015 205 E CA -0.325 56.032 56.400 -0.073 0.000 0.823 205 E CB 0.854 30.520 29.700 -0.056 0.000 1.081 205 E HN 0.091 nan 8.360 nan 0.000 0.396 206 E N 2.305 122.467 120.200 -0.063 0.000 2.390 206 E HA 0.299 4.649 4.350 0.000 0.000 0.261 206 E C -0.294 176.283 176.600 -0.039 0.000 1.076 206 E CA -0.239 56.126 56.400 -0.057 0.000 0.905 206 E CB 1.573 31.247 29.700 -0.043 0.000 0.984 206 E HN 0.360 nan 8.360 nan 0.000 0.427 207 T N 0.074 114.611 114.554 -0.028 0.000 2.693 207 T HA 0.444 4.795 4.350 0.000 0.000 0.304 207 T C -1.737 172.967 174.700 0.006 0.000 1.471 207 T CA -0.519 61.573 62.100 -0.014 0.000 0.993 207 T CB 1.282 70.140 68.868 -0.017 0.000 1.554 207 T HN 0.340 nan 8.240 nan 0.000 0.496 208 V N 1.759 121.676 119.914 0.005 0.000 2.709 208 V HA 0.817 4.937 4.120 0.000 0.000 0.308 208 V C -0.370 175.724 176.094 -0.001 0.000 1.062 208 V CA -0.840 61.472 62.300 0.020 0.000 0.901 208 V CB 1.893 33.718 31.823 0.003 0.000 1.003 208 V HN 0.858 nan 8.190 nan 0.000 0.425 209 R N 2.051 122.568 120.500 0.028 0.000 2.837 209 R HA 0.868 5.208 4.340 0.000 0.000 0.271 209 R C -0.752 175.464 176.300 -0.141 0.000 0.993 209 R CA -0.205 55.850 56.100 -0.076 0.000 0.931 209 R CB 2.117 32.394 30.300 -0.037 0.000 1.206 209 R HN 0.952 nan 8.270 nan 0.000 0.474 210 A N 2.440 125.017 122.820 -0.405 0.000 2.292 210 A HA 0.636 4.956 4.320 0.000 0.000 0.319 210 A C -1.544 175.583 177.584 -0.760 0.000 1.206 210 A CA -0.213 51.598 52.037 -0.377 0.000 0.835 210 A CB 0.375 19.061 19.000 -0.525 0.000 1.164 210 A HN 0.602 nan 8.150 nan 0.000 0.505 211 Y N 0.724 121.024 120.300 0.000 0.000 2.492 211 Y HA 0.481 5.031 4.550 0.000 0.000 0.346 211 Y C 0.638 176.577 175.900 0.065 0.000 0.997 211 Y CA -0.423 57.646 58.100 -0.050 0.000 1.025 211 Y CB 2.407 40.886 38.460 0.031 0.000 1.263 211 Y HN 0.685 nan 8.280 nan 0.000 0.454 215 N N 0.971 119.768 118.700 0.161 0.000 2.463 215 N HA 0.428 5.168 4.740 0.000 0.000 0.270 215 N C 0.077 175.833 175.510 0.410 0.000 1.205 215 N CA 0.052 53.250 53.050 0.247 0.000 0.974 215 N CB 0.297 38.917 38.487 0.221 0.000 1.197 215 N HN 0.586 nan 8.380 nan 0.000 0.504 216 Y N -2.824 117.548 120.300 0.119 0.000 2.300 216 Y HA 0.415 4.965 4.550 0.000 0.000 0.328 216 Y C -1.760 174.154 175.900 0.023 0.000 1.270 216 Y CA -2.256 55.913 58.100 0.114 0.000 1.352 216 Y CB 0.448 38.942 38.460 0.056 0.000 1.286 216 Y HN 0.309 nan 8.280 nan 0.000 0.536 217 P HA -0.092 nan 4.420 nan 0.000 0.230 217 P C 1.188 178.102 177.300 -0.643 0.000 1.158 217 P CA 1.764 64.303 63.100 -0.935 0.000 0.769 217 P CB -0.054 31.069 31.700 -0.962 0.000 0.807 218 A N -0.258 122.142 122.820 -0.700 0.000 2.070 218 A HA -0.144 4.176 4.320 0.000 0.000 0.220 218 A C 1.311 178.547 177.584 -0.581 0.000 1.159 218 A CA 1.130 52.775 52.037 -0.654 0.000 0.656 218 A CB -0.830 17.715 19.000 -0.758 0.000 0.800 218 A HN 0.131 nan 8.150 nan 0.000 0.453 219 E N -0.391 119.438 120.200 -0.618 0.000 2.183 219 E HA 0.501 4.851 4.350 0.000 0.000 0.250 219 E C 0.474 176.978 176.600 -0.160 0.000 0.901 219 E CA 0.106 56.321 56.400 -0.308 0.000 0.741 219 E CB 0.520 30.091 29.700 -0.215 0.000 1.182 219 E HN 0.081 nan 8.360 nan 0.000 0.425 220 G N 3.914 112.621 108.800 -0.154 0.000 3.277 220 G HA2 -0.070 3.890 3.960 0.000 0.000 0.243 220 G HA3 -0.070 3.890 3.960 0.000 0.000 0.243 220 G C 0.858 175.678 174.900 -0.133 0.000 1.107 220 G CA -0.141 44.907 45.100 -0.086 0.000 0.771 220 G HN 0.540 nan 8.290 nan 0.000 0.544 221 N N 0.245 118.860 118.700 -0.142 0.000 2.454 221 N HA 0.136 4.876 4.740 0.000 0.000 0.177 221 N C 0.077 175.493 175.510 -0.156 0.000 1.049 221 N CA -0.004 52.940 53.050 -0.177 0.000 0.887 221 N CB 0.411 38.809 38.487 -0.149 0.000 1.095 221 N HN 0.122 nan 8.380 nan 0.000 0.446 222 I N 3.042 123.547 120.570 -0.108 0.000 2.328 222 I HA 0.279 4.449 4.170 0.000 0.000 0.287 222 I C -0.601 175.477 176.117 -0.065 0.000 1.012 222 I CA -0.658 60.586 61.300 -0.093 0.000 1.195 222 I CB 1.351 39.309 38.000 -0.070 0.000 1.350 222 I HN -0.070 nan 8.210 nan 0.000 0.464 223 I N 5.241 125.756 120.570 -0.092 0.000 2.440 223 I HA 0.341 4.511 4.170 0.000 0.000 0.294 223 I C 0.531 176.604 176.117 -0.074 0.000 0.995 223 I CA -0.332 60.926 61.300 -0.069 0.000 1.306 223 I CB 1.381 39.324 38.000 -0.094 0.000 1.407 223 I HN 0.442 nan 8.210 nan 0.000 0.501 224 T N 6.652 121.198 114.554 -0.014 0.000 2.829 224 T HA 0.696 5.046 4.350 0.000 0.000 0.280 224 T C 0.011 174.757 174.700 0.075 0.000 0.999 224 T CA -0.500 61.613 62.100 0.021 0.000 0.983 224 T CB 1.601 70.519 68.868 0.082 0.000 0.968 224 T HN 0.247 nan 8.240 nan 0.000 0.446 225 L N 2.731 124.018 121.223 0.107 0.000 2.303 225 L HA 0.630 4.971 4.340 0.000 0.000 0.266 225 L C -0.301 176.695 176.870 0.209 0.000 1.011 225 L CA -1.240 53.707 54.840 0.179 0.000 0.818 225 L CB 1.503 43.686 42.059 0.206 0.000 1.326 225 L HN 0.483 nan 8.230 nan 0.000 0.435 226 N N 1.029 119.880 118.700 0.252 0.000 2.524 226 N HA 0.364 5.104 4.740 0.000 0.000 0.261 226 N C -1.124 174.524 175.510 0.230 0.000 0.998 226 N CA -0.202 53.005 53.050 0.263 0.000 0.915 226 N CB 2.108 40.859 38.487 0.441 0.000 1.187 226 N HN 0.139 nan 8.380 nan 0.000 0.507 227 V N 2.605 122.580 119.914 0.101 0.000 2.357 227 V HA 0.388 4.508 4.120 0.000 0.000 0.284 227 V C 0.679 176.929 176.094 0.260 0.000 1.018 227 V CA -0.806 61.554 62.300 0.100 0.000 0.841 227 V CB 1.452 33.175 31.823 -0.167 0.000 0.991 227 V HN 0.398 nan 8.190 nan 0.000 0.437 228 R N 3.649 124.324 120.500 0.292 0.000 2.390 228 R HA 0.333 4.673 4.340 0.000 0.000 0.291 228 R C -0.546 175.832 176.300 0.130 0.000 1.070 228 R CA -0.618 55.630 56.100 0.247 0.000 1.014 228 R CB 1.158 31.593 30.300 0.224 0.000 1.007 228 R HN 0.479 nan 8.270 nan 0.000 0.466 229 I N 3.290 123.811 120.570 -0.082 0.000 2.379 229 I HA 0.067 4.237 4.170 0.000 0.000 0.290 229 I C -0.085 175.870 176.117 -0.270 0.000 1.063 229 I CA -0.276 60.748 61.300 -0.460 0.000 1.351 229 I CB 0.815 38.147 38.000 -1.113 0.000 1.410 229 I HN 0.572 nan 8.210 nan 0.000 0.505 230 A N 6.561 129.285 122.820 -0.159 0.000 2.915 230 A HA 0.374 4.694 4.320 0.000 0.000 0.292 230 A C 0.729 178.212 177.584 -0.169 0.000 1.632 230 A CA -0.468 51.497 52.037 -0.119 0.000 1.337 230 A CB -0.855 18.124 19.000 -0.035 0.000 1.111 230 A HN 0.778 nan 8.150 nan 0.000 0.569 231 T N 0.645 115.031 114.554 -0.280 0.000 2.899 231 T HA 0.515 4.865 4.350 0.000 0.000 0.295 231 T C -2.374 172.160 174.700 -0.277 0.000 1.033 231 T CA -1.549 60.310 62.100 -0.403 0.000 1.084 231 T CB 0.373 68.874 68.868 -0.613 0.000 0.979 231 T HN 0.329 nan 8.240 nan 0.000 0.532 232 P HA 0.212 nan 4.420 nan 0.000 0.269 232 P C -2.283 175.091 177.300 0.124 0.000 1.217 232 P CA -1.207 61.831 63.100 -0.105 0.000 0.783 232 P CB -0.641 30.979 31.700 -0.135 0.000 0.898 233 P HA 0.026 nan 4.420 nan 0.000 0.267 233 P C -0.808 176.664 177.300 0.288 0.000 1.200 233 P CA 0.240 63.442 63.100 0.171 0.000 0.772 233 P CB 0.326 32.075 31.700 0.082 0.000 0.855 234 F N 2.125 122.135 119.950 0.101 0.000 2.408 234 F HA 0.238 4.765 4.527 0.000 0.000 0.344 234 F C 0.370 176.141 175.800 -0.049 0.000 1.112 234 F CA -0.245 57.739 58.000 -0.028 0.000 1.096 234 F CB 0.796 39.690 39.000 -0.177 0.000 1.129 234 F HN 0.149 nan 8.300 nan 0.000 0.486 235 D N 5.760 125.859 120.400 -0.502 0.000 2.454 235 D HA 0.216 4.856 4.640 0.000 0.000 0.225 235 D C 0.574 176.699 176.300 -0.293 0.000 1.081 235 D CA -0.336 53.498 54.000 -0.276 0.000 0.864 235 D CB 0.751 41.410 40.800 -0.236 0.000 1.040 235 D HN 0.643 nan 8.370 nan 0.000 0.517 236 R N 2.228 122.701 120.500 -0.046 0.000 2.323 236 R HA 0.114 4.454 4.340 0.000 0.000 0.198 236 R C 1.452 177.746 176.300 -0.011 0.000 0.988 236 R CA 0.585 56.713 56.100 0.046 0.000 1.041 236 R CB 0.337 30.711 30.300 0.123 0.000 0.926 236 R HN 0.368 nan 8.270 nan 0.000 0.476 237 A N -0.020 122.767 122.820 -0.056 0.000 2.147 237 A HA 0.240 4.560 4.320 0.000 0.000 0.211 237 A C 1.735 179.284 177.584 -0.059 0.000 1.160 237 A CA 0.921 52.932 52.037 -0.043 0.000 0.781 237 A CB 0.305 19.282 19.000 -0.039 0.000 0.842 237 A HN 0.292 nan 8.150 nan 0.000 0.475 238 A N -1.760 120.997 122.820 -0.104 0.000 2.498 238 A HA 0.405 4.725 4.320 0.000 0.000 0.238 238 A C 0.696 178.197 177.584 -0.139 0.000 1.225 238 A CA 0.664 52.637 52.037 -0.106 0.000 0.978 238 A CB 0.025 18.958 19.000 -0.111 0.000 1.142 238 A HN 0.455 nan 8.150 nan 0.000 0.552 239 N N -0.776 117.805 118.700 -0.198 0.000 2.776 239 N HA -0.140 4.600 4.740 0.000 0.000 0.249 239 N C -0.267 174.980 175.510 -0.437 0.000 1.111 239 N CA 1.500 54.445 53.050 -0.175 0.000 0.711 239 N CB -1.237 37.265 38.487 0.024 0.000 1.065 239 N HN 0.713 nan 8.380 nan 0.000 0.556 240 K N -1.324 118.604 120.400 -0.786 0.000 2.261 240 K HA 0.446 4.767 4.320 0.000 0.000 0.242 240 K C -0.278 175.655 176.600 -1.112 0.000 1.083 240 K CA -0.783 55.047 56.287 -0.760 0.000 0.880 240 K CB 0.623 32.934 32.500 -0.314 0.000 1.353 240 K HN 0.037 nan 8.250 nan 0.000 0.486 241 W N 2.059 123.117 121.300 -0.404 0.000 2.158 241 W HA 0.167 4.827 4.660 0.000 0.000 0.339 241 W C 0.628 176.986 176.519 -0.269 0.000 1.294 241 W CA -0.140 57.028 57.345 -0.296 0.000 1.231 241 W CB 0.221 29.594 29.460 -0.145 0.000 1.143 241 W HN 0.327 nan 8.180 nan 0.000 0.571 242 K N 2.358 122.765 120.400 0.012 0.000 2.511 242 K HA 0.224 4.544 4.320 0.000 0.000 0.280 242 K C 0.292 176.893 176.600 0.001 0.000 1.008 242 K CA -0.199 56.071 56.287 -0.029 0.000 1.050 242 K CB 0.254 32.747 32.500 -0.012 0.000 0.889 242 K HN 0.582 nan 8.250 nan 0.000 0.484 243 A N 3.583 126.388 122.820 -0.024 0.000 2.540 243 A HA 0.301 4.621 4.320 0.000 0.000 0.239 243 A C 1.114 178.690 177.584 -0.013 0.000 1.061 243 A CA 0.551 52.579 52.037 -0.015 0.000 0.758 243 A CB -0.424 18.562 19.000 -0.025 0.000 0.991 243 A HN 1.129 nan 8.150 nan 0.000 0.502 244 G N 1.325 110.118 108.800 -0.012 0.000 2.249 244 G HA2 -0.212 3.748 3.960 0.000 0.000 0.273 244 G HA3 -0.212 3.748 3.960 0.000 0.000 0.273 244 G C -0.063 174.822 174.900 -0.024 0.000 1.036 244 G CA 0.606 45.694 45.100 -0.018 0.000 0.824 244 G HN 0.867 nan 8.290 nan 0.000 0.504 245 I N -0.046 120.507 120.570 -0.028 0.000 2.389 245 I HA 0.279 4.449 4.170 0.000 0.000 0.288 245 I C 0.678 176.755 176.117 -0.066 0.000 0.999 245 I CA -0.844 60.434 61.300 -0.037 0.000 1.129 245 I CB 1.546 39.531 38.000 -0.025 0.000 1.288 245 I HN -0.048 nan 8.210 nan 0.000 0.444 246 K N 6.702 127.065 120.400 -0.061 0.000 2.382 246 K HA 0.243 4.564 4.320 0.000 0.000 0.275 246 K C -2.206 174.340 176.600 -0.090 0.000 1.009 246 K CA -1.233 55.012 56.287 -0.071 0.000 0.970 246 K CB 0.520 32.996 32.500 -0.040 0.000 0.934 246 K HN 0.250 nan 8.250 nan 0.000 0.479 247 P HA -0.015 nan 4.420 nan 0.000 0.272 247 P C -0.376 176.921 177.300 -0.006 0.000 1.254 247 P CA -0.431 62.600 63.100 -0.116 0.000 0.795 247 P CB 0.343 31.968 31.700 -0.124 0.000 1.022 248 G N 0.958 109.763 108.800 0.008 0.000 2.299 248 G HA2 0.021 3.981 3.960 0.000 0.000 0.256 248 G HA3 0.021 3.981 3.960 0.000 0.000 0.256 248 G C 1.152 176.130 174.900 0.129 0.000 1.259 248 G CA -0.334 44.795 45.100 0.048 0.000 0.943 248 G HN 0.390 nan 8.290 nan 0.000 0.479 249 I N 2.313 122.959 120.570 0.127 0.000 2.361 249 I HA -0.168 4.002 4.170 0.000 0.000 0.251 249 I C 2.603 178.903 176.117 0.305 0.000 1.133 249 I CA 1.628 63.048 61.300 0.201 0.000 1.413 249 I CB -0.619 37.434 38.000 0.088 0.000 1.073 249 I HN 0.573 nan 8.210 nan 0.000 0.424 250 S N 0.395 116.231 115.700 0.226 0.000 2.339 250 S HA -0.079 4.391 4.470 0.000 0.000 0.213 250 S C 2.262 177.002 174.600 0.233 0.000 1.033 250 S CA 1.278 59.637 58.200 0.265 0.000 0.950 250 S CB -0.125 63.235 63.200 0.266 0.000 0.893 250 S HN 0.414 nan 8.310 nan 0.000 0.492 251 S N 1.952 117.766 115.700 0.190 0.000 2.368 251 S HA -0.143 4.327 4.470 0.000 0.000 0.226 251 S C 2.107 176.734 174.600 0.044 0.000 1.044 251 S CA 1.825 60.083 58.200 0.097 0.000 1.062 251 S CB -1.004 62.214 63.200 0.030 0.000 0.931 251 S HN 0.568 nan 8.310 nan 0.000 0.440 252 S N 0.307 116.069 115.700 0.102 0.000 2.402 252 S HA -0.132 4.338 4.470 0.000 0.000 0.233 252 S C 1.572 176.223 174.600 0.085 0.000 1.030 252 S CA 1.404 59.707 58.200 0.171 0.000 1.003 252 S CB -0.418 63.001 63.200 0.365 0.000 0.813 252 S HN 0.632 nan 8.310 nan 0.000 0.477 253 Y N 2.935 123.160 120.300 -0.124 0.000 2.176 253 Y HA 0.002 4.552 4.550 0.000 0.000 0.291 253 Y C 2.001 177.743 175.900 -0.263 0.000 1.122 253 Y CA 1.187 59.066 58.100 -0.369 0.000 1.128 253 Y CB -0.448 37.849 38.460 -0.272 0.000 1.005 253 Y HN 0.263 nan 8.280 nan 0.000 0.509 254 I N -2.757 117.595 120.570 -0.363 0.000 2.454 254 I HA -0.230 3.940 4.170 0.000 0.000 0.254 254 I C 1.741 177.475 176.117 -0.638 0.000 1.156 254 I CA 1.463 62.335 61.300 -0.712 0.000 1.433 254 I CB -1.203 36.203 38.000 -0.991 0.000 1.082 254 I HN 0.094 nan 8.210 nan 0.000 0.432 255 F N 2.662 122.209 119.950 -0.672 0.000 2.451 255 F HA -0.113 4.414 4.527 0.000 0.000 0.299 255 F C 2.813 178.149 175.800 -0.774 0.000 1.101 255 F CA 1.434 58.907 58.000 -0.879 0.000 1.436 255 F CB -0.292 37.870 39.000 -1.396 0.000 1.074 255 F HN 0.247 nan 8.300 nan 0.000 0.553 256 S N -0.751 114.783 115.700 -0.277 0.000 2.528 256 S HA 0.121 4.591 4.470 0.000 0.000 0.219 256 S C 0.602 175.103 174.600 -0.165 0.000 0.985 256 S CA -0.140 58.051 58.200 -0.015 0.000 0.914 256 S CB -0.670 62.545 63.200 0.025 0.000 0.776 256 S HN 0.131 nan 8.310 nan 0.000 0.526 257 L N 2.442 123.479 121.223 -0.310 0.000 2.380 257 L HA 0.394 4.734 4.340 0.000 0.000 0.273 257 L C 0.288 177.092 176.870 -0.110 0.000 1.138 257 L CA -0.298 54.414 54.840 -0.213 0.000 0.832 257 L CB 0.442 42.381 42.059 -0.199 0.000 1.124 257 L HN 0.077 nan 8.230 nan 0.000 0.454 258 K N 3.411 123.775 120.400 -0.059 0.000 2.166 258 K HA 0.546 4.866 4.320 0.000 0.000 0.245 258 K C -2.428 174.157 176.600 -0.024 0.000 0.967 258 K CA -2.065 54.198 56.287 -0.040 0.000 0.863 258 K CB 1.209 33.693 32.500 -0.025 0.000 1.107 258 K HN 0.234 nan 8.250 nan 0.000 0.436 259 P HA -0.051 nan 4.420 nan 0.000 0.269 259 P C 0.681 177.969 177.300 -0.020 0.000 1.217 259 P CA 0.714 63.795 63.100 -0.031 0.000 0.783 259 P CB 0.376 32.054 31.700 -0.037 0.000 0.898 260 G N 0.572 109.360 108.800 -0.020 0.000 2.268 260 G HA2 -0.179 3.781 3.960 0.000 0.000 0.240 260 G HA3 -0.179 3.781 3.960 0.000 0.000 0.240 260 G C 0.042 174.945 174.900 0.005 0.000 1.010 260 G CA 0.075 45.170 45.100 -0.009 0.000 0.618 260 G HN 0.534 nan 8.290 nan 0.000 0.516 261 D N 0.725 121.131 120.400 0.010 0.000 2.398 261 D HA 0.600 5.240 4.640 0.000 0.000 0.247 261 D C 0.623 176.952 176.300 0.049 0.000 1.227 261 D CA 0.253 54.273 54.000 0.033 0.000 0.980 261 D CB 0.486 41.304 40.800 0.031 0.000 1.106 261 D HN 0.354 nan 8.370 nan 0.000 0.493 262 K N 0.094 120.544 120.400 0.083 0.000 2.426 262 K HA 0.529 4.849 4.320 0.000 0.000 0.254 262 K C -0.762 175.931 176.600 0.155 0.000 0.936 262 K CA -0.779 55.566 56.287 0.098 0.000 0.801 262 K CB 2.091 34.643 32.500 0.087 0.000 1.139 262 K HN 0.271 nan 8.250 nan 0.000 0.424 267 G N 0.065 108.849 108.800 -0.027 0.000 2.324 267 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 267 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 267 G C -3.836 170.916 174.900 -0.245 0.000 1.297 267 G CA -0.504 44.425 45.100 -0.286 0.000 0.853 267 G HN 0.744 nan 8.290 nan 0.000 0.535 268 P HA 0.717 nan 4.420 nan 0.000 0.287 268 P C -1.355 175.577 177.300 -0.613 0.000 1.279 268 P CA -0.560 62.353 63.100 -0.311 0.000 0.867 268 P CB 0.994 32.686 31.700 -0.013 0.000 1.127 269 Y N -0.504 119.559 120.300 -0.395 0.000 2.753 269 Y HA 0.769 5.320 4.550 0.000 0.000 0.324 269 Y C 0.989 176.615 175.900 -0.456 0.000 1.147 269 Y CA -0.542 57.269 58.100 -0.482 0.000 1.173 269 Y CB 0.867 38.868 38.460 -0.766 0.000 1.361 269 Y HN 0.782 nan 8.280 nan 0.000 0.545 270 G N 0.729 109.549 108.800 0.033 0.000 2.697 270 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 270 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 270 G C -0.957 173.974 174.900 0.052 0.000 1.179 270 G CA -0.446 44.796 45.100 0.236 0.000 0.765 270 G HN 0.600 nan 8.290 nan 0.000 0.649 271 D N -0.169 120.219 120.400 -0.020 0.000 2.500 271 D HA 0.093 4.733 4.640 0.000 0.000 0.217 271 D C 0.771 176.842 176.300 -0.382 0.000 1.159 271 D CA -0.113 53.741 54.000 -0.243 0.000 0.828 271 D CB 0.297 41.117 40.800 0.033 0.000 1.039 271 D HN 0.327 nan 8.370 nan 0.000 0.512 272 F N 2.793 122.557 119.950 -0.310 0.000 2.613 272 F HA 0.119 4.647 4.527 0.000 0.000 0.341 272 F C -0.179 175.600 175.800 -0.034 0.000 1.288 272 F CA 0.349 58.309 58.000 -0.066 0.000 1.103 272 F CB -0.365 38.680 39.000 0.075 0.000 1.423 272 F HN -0.129 nan 8.300 nan 0.000 0.651 273 H N 4.660 123.630 119.070 -0.166 0.000 2.637 273 H HA 0.392 4.948 4.556 0.000 0.000 0.363 273 H C -0.053 175.148 175.328 -0.212 0.000 1.131 273 H CA -1.397 54.566 56.048 -0.142 0.000 1.183 273 H CB 1.762 31.508 29.762 -0.027 0.000 1.637 273 H HN 0.310 nan 8.280 nan 0.000 0.531 274 I N 3.256 123.791 120.570 -0.059 0.000 2.906 274 I HA -0.174 3.996 4.170 0.000 0.000 0.301 274 I C 0.223 176.302 176.117 -0.064 0.000 1.221 274 I CA 0.513 61.736 61.300 -0.129 0.000 1.435 274 I CB 0.127 38.061 38.000 -0.111 0.000 1.345 274 I HN 0.387 nan 8.210 nan 0.000 0.558 275 Q N 5.238 124.999 119.800 -0.066 0.000 2.314 275 Q HA 0.088 4.428 4.340 0.000 0.000 0.258 275 Q C -0.298 175.685 176.000 -0.028 0.000 0.954 275 Q CA -0.251 55.507 55.803 -0.074 0.000 0.890 275 Q CB 0.951 29.586 28.738 -0.172 0.000 1.210 275 Q HN 0.406 nan 8.270 nan 0.000 0.410 276 D N 2.520 122.912 120.400 -0.013 0.000 2.483 276 D HA 0.120 4.760 4.640 0.000 0.000 0.220 276 D C -0.287 176.017 176.300 0.006 0.000 1.173 276 D CA 0.107 54.102 54.000 -0.008 0.000 0.964 276 D CB 0.094 40.891 40.800 -0.006 0.000 1.046 276 D HN 0.611 nan 8.370 nan 0.000 0.517 277 T N -0.526 114.033 114.554 0.009 0.000 2.612 277 T HA 0.319 4.669 4.350 0.000 0.000 0.296 277 T C 0.065 174.780 174.700 0.025 0.000 1.148 277 T CA -0.586 61.528 62.100 0.024 0.000 1.077 277 T CB 1.148 70.040 68.868 0.041 0.000 1.591 277 T HN -0.118 nan 8.240 nan 0.000 0.479 278 D N 0.170 120.593 120.400 0.039 0.000 2.469 278 D HA 0.496 5.136 4.640 0.000 0.000 0.213 278 D C 0.676 177.012 176.300 0.060 0.000 1.135 278 D CA -0.015 54.010 54.000 0.042 0.000 0.834 278 D CB 0.840 41.665 40.800 0.042 0.000 1.009 278 D HN 0.827 nan 8.370 nan 0.000 0.507 279 A N 0.666 123.527 122.820 0.068 0.000 2.304 279 A HA 0.307 4.627 4.320 0.000 0.000 0.271 279 A C 0.737 178.382 177.584 0.101 0.000 1.091 279 A CA -0.394 51.692 52.037 0.082 0.000 0.812 279 A CB 0.958 20.004 19.000 0.077 0.000 1.056 279 A HN 0.089 nan 8.150 nan 0.000 0.489 283 Y N 5.442 126.081 120.300 0.565 0.000 2.326 283 Y HA 0.602 5.152 4.550 0.000 0.000 0.337 283 Y C 0.165 176.514 175.900 0.747 0.000 1.023 283 Y CA -0.254 58.198 58.100 0.587 0.000 1.143 283 Y CB 1.628 40.303 38.460 0.358 0.000 1.183 283 Y HN 0.316 nan 8.280 nan 0.000 0.485 284 I N 3.948 124.956 120.570 0.729 0.000 2.420 284 I HA 0.458 4.628 4.170 0.000 0.000 0.282 284 I C 0.287 176.758 176.117 0.590 0.000 1.019 284 I CA -0.427 61.235 61.300 0.604 0.000 1.130 284 I CB 1.210 39.442 38.000 0.388 0.000 1.262 284 I HN 0.722 nan 8.210 nan 0.000 0.454 285 G N 3.472 112.682 108.800 0.683 0.000 2.473 285 G HA2 0.821 4.782 3.960 0.000 0.000 0.321 285 G HA3 0.821 4.782 3.960 0.000 0.000 0.321 285 G C -0.787 174.261 174.900 0.247 0.000 1.200 285 G CA -0.920 44.568 45.100 0.646 0.000 0.963 285 G HN 0.713 nan 8.290 nan 0.000 0.483 286 G N -1.282 107.633 108.800 0.192 0.000 2.766 286 G HA2 0.698 4.658 3.960 0.000 0.000 0.297 286 G HA3 0.698 4.658 3.960 0.000 0.000 0.297 286 G C 0.334 175.340 174.900 0.175 0.000 1.431 286 G CA 0.641 45.692 45.100 -0.082 0.000 1.042 286 G HN 1.990 nan 8.290 nan 0.000 0.542 287 G N 0.952 109.904 108.800 0.253 0.000 2.574 287 G HA2 0.129 4.089 3.960 0.000 0.000 0.286 287 G HA3 0.129 4.089 3.960 0.000 0.000 0.286 287 G C 1.594 176.825 174.900 0.551 0.000 1.212 287 G CA 1.390 46.735 45.100 0.408 0.000 0.979 287 G HN 2.138 nan 8.290 nan 0.000 0.557 288 A N 0.859 123.962 122.820 0.472 0.000 2.216 288 A HA 0.489 4.810 4.320 0.000 0.000 0.214 288 A C 2.074 179.974 177.584 0.527 0.000 1.160 288 A CA 1.851 54.227 52.037 0.566 0.000 0.725 288 A CB -1.005 18.358 19.000 0.605 0.000 0.784 288 A HN 2.310 nan 8.150 nan 0.000 0.472 292 P HA 0.029 nan 4.420 nan 0.000 0.222 292 P C 1.386 178.911 177.300 0.375 0.000 1.153 292 P CA 0.833 64.150 63.100 0.362 0.000 0.798 292 P CB -0.049 31.864 31.700 0.355 0.000 0.796 293 L N -0.582 120.829 121.223 0.313 0.000 2.156 293 L HA 0.001 4.341 4.340 0.000 0.000 0.208 293 L C 3.052 179.858 176.870 -0.106 0.000 1.095 293 L CA 1.013 55.975 54.840 0.203 0.000 0.770 293 L CB -0.558 41.603 42.059 0.170 0.000 0.914 293 L HN -0.058 nan 8.230 nan 0.000 0.439 294 R N 0.469 120.971 120.500 0.004 0.000 2.080 294 R HA -0.057 4.283 4.340 0.000 0.000 0.222 294 R C 2.392 178.687 176.300 -0.008 0.000 1.107 294 R CA 1.075 57.172 56.100 -0.005 0.000 0.980 294 R CB -0.133 30.188 30.300 0.035 0.000 0.879 294 R HN 0.237 nan 8.270 nan 0.000 0.439 295 A N 1.250 124.123 122.820 0.089 0.000 1.892 295 A HA -0.256 4.064 4.320 0.000 0.000 0.218 295 A C 2.085 179.756 177.584 0.145 0.000 1.188 295 A CA 1.664 53.803 52.037 0.171 0.000 0.631 295 A CB -0.609 18.556 19.000 0.275 0.000 0.822 295 A HN 0.514 nan 8.150 nan 0.000 0.447 296 Q N -0.766 119.097 119.800 0.105 0.000 2.050 296 Q HA -0.126 4.215 4.340 0.000 0.000 0.202 296 Q C 2.145 178.090 176.000 -0.091 0.000 0.980 296 Q CA 1.637 57.463 55.803 0.039 0.000 0.840 296 Q CB -0.309 28.456 28.738 0.045 0.000 0.898 296 Q HN 0.757 nan 8.270 nan 0.000 0.424 297 I N 0.644 121.076 120.570 -0.230 0.000 2.226 297 I HA -0.289 3.881 4.170 0.000 0.000 0.245 297 I C 2.181 178.215 176.117 -0.137 0.000 1.100 297 I CA 0.997 62.147 61.300 -0.250 0.000 1.374 297 I CB -0.240 37.554 38.000 -0.342 0.000 1.057 297 I HN 0.218 nan 8.210 nan 0.000 0.413 298 L N -0.247 120.876 121.223 -0.167 0.000 2.046 298 L HA -0.262 4.079 4.340 0.000 0.000 0.208 298 L C 2.729 179.466 176.870 -0.221 0.000 1.077 298 L CA 1.571 56.227 54.840 -0.307 0.000 0.747 298 L CB -1.013 40.753 42.059 -0.489 0.000 0.896 298 L HN 0.316 nan 8.230 nan 0.000 0.432 299 H N 0.407 119.416 119.070 -0.102 0.000 2.352 299 H HA -0.157 4.399 4.556 0.000 0.000 0.299 299 H C 2.170 177.396 175.328 -0.170 0.000 1.097 299 H CA 1.616 57.648 56.048 -0.027 0.000 1.311 299 H CB -0.042 29.721 29.762 0.001 0.000 1.377 299 H HN 0.152 nan 8.280 nan 0.000 0.504 300 L N -1.271 119.760 121.223 -0.321 0.000 2.201 300 L HA -0.117 4.223 4.340 0.000 0.000 0.212 300 L C 1.378 177.727 176.870 -0.870 0.000 1.105 300 L CA 0.936 55.410 54.840 -0.611 0.000 0.775 300 L CB -0.118 41.532 42.059 -0.683 0.000 0.913 300 L HN 0.282 nan 8.230 nan 0.000 0.440 301 F N -1.716 117.945 119.950 -0.482 0.000 2.537 301 F HA 0.112 4.639 4.527 0.000 0.000 0.277 301 F C 2.494 178.047 175.800 -0.412 0.000 1.013 301 F CA 0.052 57.667 58.000 -0.641 0.000 1.332 301 F CB -0.138 38.331 39.000 -0.885 0.000 1.108 301 F HN -0.307 nan 8.300 nan 0.000 0.679 302 R N -0.316 120.081 120.500 -0.172 0.000 2.073 302 R HA -0.036 4.304 4.340 0.000 0.000 0.229 302 R C 1.917 178.187 176.300 -0.051 0.000 1.120 302 R CA 2.034 58.062 56.100 -0.120 0.000 0.967 302 R CB -0.635 29.488 30.300 -0.295 0.000 0.862 302 R HN 0.133 nan 8.270 nan 0.000 0.436 303 T N 0.281 114.776 114.554 -0.099 0.000 2.901 303 T HA 0.125 4.476 4.350 0.000 0.000 0.252 303 T C 1.610 176.186 174.700 -0.206 0.000 1.035 303 T CA 0.671 62.711 62.100 -0.101 0.000 1.142 303 T CB 0.135 68.953 68.868 -0.083 0.000 0.869 303 T HN 0.051 nan 8.240 nan 0.000 0.442 304 L N 0.374 121.382 121.223 -0.359 0.000 2.375 304 L HA 0.231 4.571 4.340 0.000 0.000 0.215 304 L C 0.392 177.143 176.870 -0.199 0.000 1.108 304 L CA 0.252 54.908 54.840 -0.306 0.000 0.830 304 L CB -0.218 41.596 42.059 -0.410 0.000 0.959 304 L HN 0.198 nan 8.230 nan 0.000 0.457 305 K N 1.168 121.453 120.400 -0.191 0.000 3.278 305 K HA -0.190 4.130 4.320 0.000 0.000 0.270 305 K C 0.451 177.021 176.600 -0.050 0.000 0.955 305 K CA 0.602 56.885 56.287 -0.006 0.000 0.723 305 K CB -1.969 30.648 32.500 0.195 0.000 1.382 305 K HN 0.348 nan 8.250 nan 0.000 0.461 306 T N -1.415 112.915 114.554 -0.373 0.000 2.855 306 T HA 0.235 4.585 4.350 0.000 0.000 0.322 306 T C 1.469 176.147 174.700 -0.038 0.000 1.088 306 T CA 0.735 62.660 62.100 -0.292 0.000 1.104 306 T CB 0.922 69.477 68.868 -0.523 0.000 0.996 306 T HN 0.460 nan 8.240 nan 0.000 0.549 307 G N 2.819 111.629 108.800 0.017 0.000 3.192 307 G HA2 0.181 4.141 3.960 0.000 0.000 0.239 307 G HA3 0.181 4.141 3.960 0.000 0.000 0.239 307 G C 0.587 175.552 174.900 0.108 0.000 1.084 307 G CA -0.380 44.789 45.100 0.115 0.000 0.784 307 G HN 0.631 nan 8.290 nan 0.000 0.540 308 R N 0.756 121.286 120.500 0.049 0.000 2.694 308 R HA 0.173 4.513 4.340 0.000 0.000 0.268 308 R C 0.004 176.409 176.300 0.176 0.000 1.061 308 R CA -0.123 56.026 56.100 0.082 0.000 1.133 308 R CB 0.821 31.135 30.300 0.023 0.000 1.020 308 R HN 0.047 nan 8.270 nan 0.000 0.475 309 K N 1.859 122.376 120.400 0.195 0.000 2.297 309 K HA 0.224 4.545 4.320 0.000 0.000 0.286 309 K C -1.094 175.681 176.600 0.292 0.000 1.053 309 K CA -0.226 56.211 56.287 0.250 0.000 0.940 309 K CB 0.727 33.369 32.500 0.236 0.000 1.019 309 K HN 0.247 nan 8.250 nan 0.000 0.475 310 V N 2.993 123.126 119.914 0.366 0.000 2.686 310 V HA 0.313 4.434 4.120 0.000 0.000 0.306 310 V C -0.935 175.326 176.094 0.279 0.000 1.065 310 V CA -0.957 61.606 62.300 0.439 0.000 0.894 310 V CB 1.925 34.151 31.823 0.672 0.000 1.004 310 V HN 0.905 nan 8.190 nan 0.000 0.424 311 S N 3.555 119.425 115.700 0.283 0.000 2.521 311 S HA 0.768 5.238 4.470 0.000 0.000 0.295 311 S C -1.350 173.456 174.600 0.343 0.000 1.098 311 S CA -0.738 57.503 58.200 0.069 0.000 0.999 311 S CB 2.086 65.385 63.200 0.165 0.000 1.034 311 S HN 0.712 nan 8.310 nan 0.000 0.483 312 Y N 1.745 121.987 120.300 -0.097 0.000 2.328 312 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 312 Y C -2.109 173.861 175.900 0.116 0.000 0.958 312 Y CA -2.251 55.966 58.100 0.195 0.000 1.167 312 Y CB 0.750 39.263 38.460 0.089 0.000 1.151 312 Y HN 0.837 nan 8.280 nan 0.000 0.470 313 W N 7.592 129.080 121.300 0.312 0.000 2.296 313 W HA 0.392 5.052 4.660 0.000 0.000 0.316 313 W C -1.318 175.214 176.519 0.021 0.000 1.022 313 W CA -0.924 56.485 57.345 0.108 0.000 1.324 313 W CB 0.591 30.161 29.460 0.183 0.000 1.227 313 W HN 0.491 nan 8.180 nan 0.000 0.409 314 Y N 2.801 123.012 120.300 -0.148 0.000 2.352 314 Y HA 0.747 5.297 4.550 0.000 0.000 0.339 314 Y C 0.301 176.219 175.900 0.030 0.000 0.992 314 Y CA -0.974 57.062 58.100 -0.107 0.000 1.100 314 Y CB 1.377 39.680 38.460 -0.261 0.000 1.192 314 Y HN 0.437 nan 8.280 nan 0.000 0.458 315 G N 3.319 111.829 108.800 -0.483 0.000 2.415 315 G HA2 0.740 4.700 3.960 0.000 0.000 0.327 315 G HA3 0.740 4.700 3.960 0.000 0.000 0.327 315 G C -1.575 173.051 174.900 -0.458 0.000 1.182 315 G CA -0.279 44.642 45.100 -0.298 0.000 0.924 315 G HN 0.951 nan 8.290 nan 0.000 0.470 316 A N 2.238 124.946 122.820 -0.187 0.000 2.583 316 A HA 0.740 5.060 4.320 0.000 0.000 0.289 316 A C 1.019 178.584 177.584 -0.031 0.000 1.151 316 A CA -0.671 51.328 52.037 -0.063 0.000 0.695 316 A CB 1.188 20.253 19.000 0.109 0.000 1.290 316 A HN 0.589 nan 8.150 nan 0.000 0.419 317 R N -0.227 120.287 120.500 0.024 0.000 2.061 317 R HA -0.024 4.316 4.340 0.000 0.000 0.230 317 R C 1.023 177.291 176.300 -0.054 0.000 1.140 317 R CA 2.175 58.280 56.100 0.009 0.000 0.940 317 R CB -0.182 30.155 30.300 0.062 0.000 0.839 317 R HN 0.922 nan 8.270 nan 0.000 0.429 318 S N -1.992 113.679 115.700 -0.049 0.000 2.903 318 S HA 0.207 4.677 4.470 0.000 0.000 0.314 318 S C 0.466 174.978 174.600 -0.148 0.000 1.177 318 S CA -0.880 57.240 58.200 -0.133 0.000 0.859 318 S CB 1.728 64.889 63.200 -0.064 0.000 1.265 318 S HN 0.118 nan 8.310 nan 0.000 0.584 319 K N 0.309 120.596 120.400 -0.188 0.000 2.211 319 K HA -0.034 4.287 4.320 0.000 0.000 0.203 319 K C 1.543 178.168 176.600 0.042 0.000 1.050 319 K CA 1.482 57.687 56.287 -0.137 0.000 0.945 319 K CB -0.417 32.054 32.500 -0.048 0.000 0.732 319 K HN 0.549 nan 8.250 nan 0.000 0.451 320 N N 0.871 119.616 118.700 0.075 0.000 2.512 320 N HA -0.087 4.653 4.740 0.000 0.000 0.183 320 N C 0.376 176.048 175.510 0.271 0.000 1.073 320 N CA 0.772 53.914 53.050 0.153 0.000 0.911 320 N CB 0.317 38.881 38.487 0.128 0.000 0.964 320 N HN 0.218 nan 8.380 nan 0.000 0.447 321 E N -0.542 119.800 120.200 0.236 0.000 2.476 321 E HA 0.129 4.479 4.350 0.000 0.000 0.196 321 E C -0.141 176.720 176.600 0.436 0.000 1.029 321 E CA -0.160 56.429 56.400 0.315 0.000 0.896 321 E CB 0.831 30.688 29.700 0.261 0.000 1.012 321 E HN 0.393 nan 8.360 nan 0.000 0.475 322 I N 1.953 122.727 120.570 0.341 0.000 2.395 322 I HA 0.153 4.323 4.170 0.000 0.000 0.289 322 I C -0.290 176.038 176.117 0.352 0.000 1.023 322 I CA -0.500 60.991 61.300 0.318 0.000 1.350 322 I CB 0.290 38.430 38.000 0.233 0.000 1.409 322 I HN -0.128 nan 8.210 nan 0.000 0.507 323 F N 4.425 124.422 119.950 0.078 0.000 2.613 323 F HA 0.551 5.078 4.527 0.000 0.000 0.310 323 F C -0.590 175.206 175.800 -0.006 0.000 1.085 323 F CA -0.999 56.967 58.000 -0.057 0.000 0.945 323 F CB 0.751 39.602 39.000 -0.248 0.000 1.298 323 F HN 0.443 nan 8.300 nan 0.000 0.455 324 Y N -0.691 119.693 120.300 0.139 0.000 4.929 324 Y HA -0.257 4.293 4.550 0.000 0.000 0.252 324 Y C 1.799 177.618 175.900 -0.135 0.000 0.950 324 Y CA 0.708 58.766 58.100 -0.069 0.000 1.935 324 Y CB -2.083 36.286 38.460 -0.151 0.000 1.440 324 Y HN 0.889 nan 8.280 nan 0.000 0.567 325 E N 0.878 121.193 120.200 0.193 0.000 2.058 325 E HA -0.291 4.059 4.350 0.000 0.000 0.194 325 E C 1.926 178.614 176.600 0.147 0.000 0.997 325 E CA 1.713 58.288 56.400 0.290 0.000 0.801 325 E CB -0.034 29.893 29.700 0.378 0.000 0.746 325 E HN 0.454 nan 8.360 nan 0.000 0.450 326 E N 0.756 121.006 120.200 0.083 0.000 2.333 326 E HA -0.179 4.171 4.350 0.000 0.000 0.198 326 E C 1.300 177.856 176.600 -0.074 0.000 1.007 326 E CA 1.314 57.734 56.400 0.034 0.000 0.845 326 E CB -0.152 29.569 29.700 0.034 0.000 0.766 326 E HN 0.307 nan 8.360 nan 0.000 0.507 327 D N -0.950 119.314 120.400 -0.228 0.000 2.144 327 D HA -0.116 4.524 4.640 0.000 0.000 0.200 327 D C 1.180 177.164 176.300 -0.527 0.000 0.978 327 D CA 0.899 54.621 54.000 -0.463 0.000 0.833 327 D CB -0.146 40.203 40.800 -0.753 0.000 0.961 327 D HN 0.301 nan 8.370 nan 0.000 0.470 328 F N 0.616 120.442 119.950 -0.206 0.000 2.416 328 F HA 0.102 4.629 4.527 0.000 0.000 0.296 328 F C 2.245 178.061 175.800 0.028 0.000 1.099 328 F CA 0.160 58.053 58.000 -0.178 0.000 1.427 328 F CB -0.144 38.596 39.000 -0.434 0.000 1.079 328 F HN -0.210 nan 8.300 nan 0.000 0.536 329 R N 1.052 121.660 120.500 0.181 0.000 2.120 329 R HA -0.114 4.226 4.340 0.000 0.000 0.234 329 R C 1.828 178.168 176.300 0.066 0.000 1.123 329 R CA 1.109 57.297 56.100 0.146 0.000 0.975 329 R CB -0.855 29.516 30.300 0.118 0.000 0.866 329 R HN 0.434 nan 8.270 nan 0.000 0.446 330 E N 0.423 120.623 120.200 -0.001 0.000 2.028 330 E HA -0.097 4.253 4.350 0.000 0.000 0.191 330 E C 2.180 178.767 176.600 -0.021 0.000 0.988 330 E CA 0.896 57.279 56.400 -0.028 0.000 0.799 330 E CB -0.239 29.416 29.700 -0.074 0.000 0.755 330 E HN 0.201 nan 8.360 nan 0.000 0.447 331 I N 1.983 122.497 120.570 -0.094 0.000 2.194 331 I HA -0.320 3.850 4.170 0.000 0.000 0.246 331 I C 2.711 178.819 176.117 -0.015 0.000 1.093 331 I CA 1.727 62.918 61.300 -0.182 0.000 1.355 331 I CB -0.377 37.247 38.000 -0.628 0.000 1.046 331 I HN 0.212 nan 8.210 nan 0.000 0.413 332 E N 0.963 121.248 120.200 0.141 0.000 2.285 332 E HA -0.227 4.123 4.350 0.000 0.000 0.194 332 E C 2.266 178.942 176.600 0.128 0.000 0.997 332 E CA 0.535 57.090 56.400 0.257 0.000 0.845 332 E CB -0.240 29.635 29.700 0.291 0.000 0.782 332 E HN 0.404 nan 8.360 nan 0.000 0.491 333 R N 0.927 121.474 120.500 0.078 0.000 2.115 333 R HA -0.100 4.241 4.340 0.000 0.000 0.226 333 R C 2.191 178.493 176.300 0.002 0.000 1.100 333 R CA 1.619 57.738 56.100 0.032 0.000 0.980 333 R CB 0.083 30.392 30.300 0.016 0.000 0.875 333 R HN 0.354 nan 8.270 nan 0.000 0.445 334 E N -1.152 119.050 120.200 0.003 0.000 2.364 334 E HA 0.002 4.352 4.350 0.000 0.000 0.196 334 E C -0.715 175.700 176.600 -0.309 0.000 0.990 334 E CA 0.057 56.376 56.400 -0.136 0.000 0.886 334 E CB 0.370 29.985 29.700 -0.142 0.000 0.866 334 E HN 0.119 nan 8.360 nan 0.000 0.493 335 F N 0.774 120.705 119.950 -0.032 0.000 2.382 335 F HA 0.348 4.875 4.527 0.000 0.000 0.361 335 F C -1.943 173.886 175.800 0.048 0.000 1.109 335 F CA -2.576 55.434 58.000 0.016 0.000 1.031 335 F CB 1.909 40.888 39.000 -0.034 0.000 1.234 335 F HN -0.075 nan 8.300 nan 0.000 0.445 336 P HA -0.152 nan 4.420 nan 0.000 0.220 336 P C 0.803 178.212 177.300 0.181 0.000 1.148 336 P CA 1.143 64.325 63.100 0.136 0.000 0.803 336 P CB 0.131 31.888 31.700 0.094 0.000 0.782 337 N N -1.191 117.676 118.700 0.278 0.000 2.370 337 N HA -0.024 4.716 4.740 0.000 0.000 0.198 337 N C -0.350 175.369 175.510 0.347 0.000 1.156 337 N CA -0.035 53.190 53.050 0.292 0.000 0.839 337 N CB -0.512 38.174 38.487 0.331 0.000 0.989 337 N HN 0.148 nan 8.380 nan 0.000 0.468 338 F N 1.107 121.104 119.950 0.078 0.000 2.532 338 F HA 0.562 5.089 4.527 0.000 0.000 0.321 338 F C -0.878 174.876 175.800 -0.076 0.000 1.089 338 F CA -0.916 57.050 58.000 -0.056 0.000 0.926 338 F CB 1.595 40.309 39.000 -0.476 0.000 1.168 338 F HN -0.297 nan 8.300 nan 0.000 0.459 339 K N 6.660 126.497 120.400 -0.939 0.000 2.482 339 K HA 0.313 4.633 4.320 0.000 0.000 0.251 339 K C -1.913 173.949 176.600 -1.230 0.000 0.936 339 K CA -0.458 55.301 56.287 -0.881 0.000 0.791 339 K CB 2.402 34.542 32.500 -0.600 0.000 1.213 339 K HN 0.753 nan 8.250 nan 0.000 0.428 340 F N 4.087 123.370 119.950 -1.112 0.000 2.427 340 F HA 0.372 4.899 4.527 0.000 0.000 0.348 340 F C -0.436 174.880 175.800 -0.807 0.000 1.125 340 F CA -0.645 56.848 58.000 -0.845 0.000 0.989 340 F CB 0.855 39.643 39.000 -0.353 0.000 1.165 340 F HN 0.424 nan 8.300 nan 0.000 0.442 341 H N 7.506 125.919 119.070 -1.095 0.000 2.505 341 H HA 0.427 4.983 4.556 0.000 0.000 0.338 341 H C -0.496 174.360 175.328 -0.787 0.000 1.057 341 H CA -0.555 54.933 56.048 -0.934 0.000 1.202 341 H CB 2.290 31.388 29.762 -1.106 0.000 1.466 341 H HN 0.622 nan 8.280 nan 0.000 0.499 342 I N 2.060 122.400 120.570 -0.382 0.000 2.353 342 I HA 0.365 4.535 4.170 0.000 0.000 0.293 342 I C 0.209 176.470 176.117 0.241 0.000 0.992 342 I CA -0.546 60.713 61.300 -0.070 0.000 1.268 342 I CB 1.308 39.355 38.000 0.077 0.000 1.387 342 I HN 0.533 nan 8.210 nan 0.000 0.478 343 A N 7.982 130.916 122.820 0.189 0.000 2.311 343 A HA 0.683 5.003 4.320 0.000 0.000 0.306 343 A C -0.733 176.866 177.584 0.024 0.000 1.189 343 A CA -0.517 51.650 52.037 0.216 0.000 0.791 343 A CB 0.565 19.702 19.000 0.227 0.000 1.172 343 A HN 0.648 nan 8.150 nan 0.000 0.481 344 L N 2.805 123.977 121.223 -0.084 0.000 2.292 344 L HA 0.308 4.648 4.340 0.000 0.000 0.284 344 L C 1.467 178.254 176.870 -0.139 0.000 1.065 344 L CA -0.251 54.431 54.840 -0.264 0.000 0.806 344 L CB 1.807 43.444 42.059 -0.703 0.000 1.175 344 L HN 0.943 nan 8.230 nan 0.000 0.431 345 S N -0.100 115.530 115.700 -0.116 0.000 2.441 345 S HA 0.006 4.477 4.470 0.000 0.000 0.224 345 S C 0.627 175.154 174.600 -0.121 0.000 1.043 345 S CA 0.067 58.198 58.200 -0.115 0.000 0.948 345 S CB 0.233 63.401 63.200 -0.053 0.000 0.810 345 S HN 0.662 nan 8.310 nan 0.000 0.504 346 D N 2.930 123.275 120.400 -0.091 0.000 2.749 346 D HA 0.404 5.044 4.640 0.000 0.000 0.338 346 D C -2.836 173.421 176.300 -0.071 0.000 1.236 346 D CA -2.183 51.776 54.000 -0.069 0.000 0.845 346 D CB 1.096 41.874 40.800 -0.037 0.000 1.080 346 D HN 0.221 nan 8.370 nan 0.000 0.497 347 P HA 0.076 nan 4.420 nan 0.000 0.269 347 P C -0.264 177.016 177.300 -0.033 0.000 1.215 347 P CA -0.186 62.845 63.100 -0.115 0.000 0.780 347 P CB 1.146 32.781 31.700 -0.108 0.000 0.898 348 Q N 1.889 121.680 119.800 -0.016 0.000 2.345 348 Q HA 0.293 4.633 4.340 0.000 0.000 0.268 348 Q C -1.782 174.244 176.000 0.044 0.000 1.054 348 Q CA -2.045 53.766 55.803 0.014 0.000 0.835 348 Q CB 1.146 29.891 28.738 0.011 0.000 1.339 348 Q HN 0.229 nan 8.270 nan 0.000 0.447 349 P HA -0.200 nan 4.420 nan 0.000 0.216 349 P C 0.315 177.647 177.300 0.054 0.000 1.150 349 P CA 1.513 64.641 63.100 0.048 0.000 0.843 349 P CB 0.366 32.086 31.700 0.034 0.000 0.787 350 E N -0.750 119.478 120.200 0.047 0.000 2.331 350 E HA -0.172 4.178 4.350 0.000 0.000 0.199 350 E C 1.231 177.873 176.600 0.070 0.000 1.008 350 E CA 0.965 57.394 56.400 0.048 0.000 0.843 350 E CB -0.568 29.154 29.700 0.036 0.000 0.761 350 E HN 0.352 nan 8.360 nan 0.000 0.507 351 D N 0.418 120.874 120.400 0.093 0.000 2.240 351 D HA -0.036 4.604 4.640 0.000 0.000 0.206 351 D C 0.215 176.639 176.300 0.207 0.000 0.963 351 D CA 0.309 54.401 54.000 0.153 0.000 0.863 351 D CB -0.044 40.839 40.800 0.138 0.000 0.973 351 D HN 0.007 nan 8.370 nan 0.000 0.501 352 N N 0.336 119.132 118.700 0.161 0.000 2.727 352 N HA -0.201 4.539 4.740 0.000 0.000 0.249 352 N C -0.729 174.880 175.510 0.165 0.000 1.048 352 N CA 0.363 53.490 53.050 0.129 0.000 0.714 352 N CB -1.278 37.257 38.487 0.079 0.000 0.959 352 N HN 0.482 nan 8.380 nan 0.000 0.544 353 W N 0.330 121.631 121.300 0.001 0.000 2.287 353 W HA 0.185 4.845 4.660 0.000 0.000 0.313 353 W C 0.702 177.213 176.519 -0.013 0.000 1.267 353 W CA 0.151 57.494 57.345 -0.004 0.000 1.201 353 W CB 0.864 30.327 29.460 0.005 0.000 1.196 353 W HN -0.029 nan 8.180 nan 0.000 0.536 354 T N 3.731 117.918 114.554 -0.611 0.000 2.985 354 T HA 0.169 4.519 4.350 0.000 0.000 0.254 354 T C 0.760 175.072 174.700 -0.646 0.000 1.021 354 T CA 0.286 62.103 62.100 -0.471 0.000 0.957 354 T CB 0.296 68.944 68.868 -0.366 0.000 1.047 354 T HN 0.538 nan 8.240 nan 0.000 0.511 355 G N -0.501 107.502 108.800 -1.327 0.000 2.510 355 G HA2 0.476 4.436 3.960 0.000 0.000 0.280 355 G HA3 0.476 4.436 3.960 0.000 0.000 0.280 355 G C -0.837 174.018 174.900 -0.074 0.000 1.386 355 G CA -0.717 43.863 45.100 -0.866 0.000 1.047 355 G HN 0.431 nan 8.290 nan 0.000 0.527 356 Y N -0.917 119.510 120.300 0.213 0.000 2.526 356 Y HA 0.310 4.860 4.550 0.000 0.000 0.330 356 Y C 0.519 176.628 175.900 0.349 0.000 1.156 356 Y CA -0.421 57.822 58.100 0.238 0.000 1.419 356 Y CB 0.813 39.391 38.460 0.196 0.000 1.250 356 Y HN -0.006 nan 8.280 nan 0.000 0.540 357 V N 2.830 122.966 119.914 0.370 0.000 2.604 357 V HA 0.889 5.009 4.120 0.000 0.000 0.305 357 V C 0.292 176.425 176.094 0.064 0.000 1.043 357 V CA -0.158 62.264 62.300 0.203 0.000 0.888 357 V CB 1.277 33.204 31.823 0.174 0.000 0.995 357 V HN 1.065 nan 8.190 nan 0.000 0.429 358 G N 3.040 111.818 108.800 -0.038 0.000 2.340 358 G HA2 0.173 4.133 3.960 0.000 0.000 0.282 358 G HA3 0.173 4.133 3.960 0.000 0.000 0.282 358 G C -1.325 173.467 174.900 -0.179 0.000 1.312 358 G CA -0.957 44.038 45.100 -0.174 0.000 0.942 358 G HN 0.333 nan 8.290 nan 0.000 0.495 359 F N 0.698 120.578 119.950 -0.115 0.000 2.459 359 F HA 0.420 4.947 4.527 0.000 0.000 0.346 359 F C 2.024 177.708 175.800 -0.195 0.000 1.128 359 F CA -0.951 56.958 58.000 -0.151 0.000 1.268 359 F CB 0.568 39.419 39.000 -0.248 0.000 1.161 359 F HN 0.307 nan 8.300 nan 0.000 0.583 360 I N 2.904 123.562 120.570 0.147 0.000 2.113 360 I HA -0.337 3.833 4.170 0.000 0.000 0.242 360 I C 2.783 178.893 176.117 -0.012 0.000 1.064 360 I CA 1.909 63.260 61.300 0.085 0.000 1.320 360 I CB -0.876 37.195 38.000 0.118 0.000 1.028 360 I HN 0.697 nan 8.210 nan 0.000 0.406 361 H N 0.003 119.085 119.070 0.019 0.000 2.387 361 H HA -0.144 4.412 4.556 0.000 0.000 0.299 361 H C 1.822 177.136 175.328 -0.023 0.000 1.090 361 H CA 0.989 57.005 56.048 -0.054 0.000 1.332 361 H CB -0.604 29.095 29.762 -0.106 0.000 1.386 361 H HN 0.370 nan 8.280 nan 0.000 0.516 362 Q N 0.970 120.375 119.800 -0.658 0.000 2.084 362 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 362 Q C 2.748 178.663 176.000 -0.143 0.000 0.978 362 Q CA 1.203 56.834 55.803 -0.288 0.000 0.844 362 Q CB -0.153 28.427 28.738 -0.262 0.000 0.898 362 Q HN 0.402 nan 8.270 nan 0.000 0.426 363 V N 0.883 120.694 119.914 -0.173 0.000 2.427 363 V HA -0.228 3.892 4.120 0.000 0.000 0.248 363 V C 2.294 178.162 176.094 -0.376 0.000 1.051 363 V CA 1.245 63.419 62.300 -0.208 0.000 1.048 363 V CB -0.444 31.335 31.823 -0.072 0.000 0.666 363 V HN 0.260 nan 8.190 nan 0.000 0.456 364 I N -1.133 119.172 120.570 -0.443 0.000 2.252 364 I HA -0.257 3.913 4.170 0.000 0.000 0.245 364 I C 2.427 178.341 176.117 -0.338 0.000 1.102 364 I CA 1.868 62.718 61.300 -0.749 0.000 1.385 364 I CB -0.489 37.105 38.000 -0.678 0.000 1.064 364 I HN 0.330 nan 8.210 nan 0.000 0.414 365 Y N 2.063 122.200 120.300 -0.271 0.000 2.114 365 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 365 Y C 2.208 178.022 175.900 -0.143 0.000 1.143 365 Y CA 1.788 59.789 58.100 -0.165 0.000 1.135 365 Y CB -0.480 37.917 38.460 -0.105 0.000 0.980 365 Y HN 0.163 nan 8.280 nan 0.000 0.499 366 D N -0.366 119.906 120.400 -0.213 0.000 2.104 366 D HA -0.183 4.458 4.640 0.000 0.000 0.194 366 D C 1.769 177.921 176.300 -0.248 0.000 0.994 366 D CA 1.628 55.469 54.000 -0.266 0.000 0.830 366 D CB -0.229 40.482 40.800 -0.149 0.000 0.959 366 D HN 0.441 nan 8.370 nan 0.000 0.452 367 N N -1.239 117.319 118.700 -0.237 0.000 2.349 367 N HA -0.088 4.652 4.740 0.000 0.000 0.180 367 N C 1.563 177.093 175.510 0.034 0.000 1.024 367 N CA 0.523 53.488 53.050 -0.143 0.000 0.869 367 N CB 0.039 38.331 38.487 -0.324 0.000 1.022 367 N HN 0.211 nan 8.380 nan 0.000 0.433 368 Y N 1.119 121.326 120.300 -0.156 0.000 2.447 368 Y HA 0.320 4.870 4.550 0.000 0.000 0.286 368 Y C 2.095 177.996 175.900 0.001 0.000 1.153 368 Y CA 0.402 58.501 58.100 -0.002 0.000 1.241 368 Y CB -0.440 38.046 38.460 0.043 0.000 1.284 368 Y HN -0.183 nan 8.280 nan 0.000 0.520 369 L N 0.357 121.504 121.223 -0.127 0.000 2.179 369 L HA -0.095 4.245 4.340 0.000 0.000 0.208 369 L C 2.408 179.207 176.870 -0.119 0.000 1.096 369 L CA 1.122 55.872 54.840 -0.150 0.000 0.779 369 L CB -0.358 41.698 42.059 -0.004 0.000 0.922 369 L HN 0.120 nan 8.230 nan 0.000 0.443 370 K N -0.091 120.142 120.400 -0.277 0.000 2.147 370 K HA -0.187 4.133 4.320 0.000 0.000 0.205 370 K C 0.665 177.162 176.600 -0.172 0.000 1.049 370 K CA 1.349 57.415 56.287 -0.368 0.000 0.936 370 K CB 0.163 32.215 32.500 -0.746 0.000 0.722 370 K HN 0.241 nan 8.250 nan 0.000 0.446 371 D N -0.538 119.779 120.400 -0.138 0.000 2.402 371 D HA -0.008 4.632 4.640 0.000 0.000 0.216 371 D C -0.218 176.033 176.300 -0.082 0.000 1.128 371 D CA 0.038 53.986 54.000 -0.088 0.000 0.833 371 D CB 0.148 40.908 40.800 -0.067 0.000 0.971 371 D HN 0.239 nan 8.370 nan 0.000 0.503 372 H N 1.117 120.070 119.070 -0.194 0.000 2.551 372 H HA 0.031 4.587 4.556 0.000 0.000 0.358 372 H C 0.540 175.806 175.328 -0.102 0.000 1.151 372 H CA 0.224 56.145 56.048 -0.213 0.000 1.374 372 H CB 1.866 31.421 29.762 -0.345 0.000 1.473 372 H HN -0.158 nan 8.280 nan 0.000 0.574 373 D N 2.573 122.817 120.400 -0.260 0.000 2.091 373 D HA 0.029 4.669 4.640 0.000 0.000 0.199 373 D C -0.034 176.346 176.300 0.133 0.000 0.980 373 D CA 1.319 55.283 54.000 -0.060 0.000 0.831 373 D CB 0.182 40.904 40.800 -0.131 0.000 0.987 373 D HN 0.577 nan 8.370 nan 0.000 0.460 374 A N -0.068 122.970 122.820 0.363 0.000 3.030 374 A HA 0.440 4.760 4.320 0.000 0.000 0.335 374 A C -2.078 175.621 177.584 0.192 0.000 1.089 374 A CA -0.957 51.229 52.037 0.247 0.000 0.807 374 A CB 1.129 20.234 19.000 0.174 0.000 1.099 374 A HN -0.071 nan 8.150 nan 0.000 0.474 375 P HA -0.144 nan 4.420 nan 0.000 0.225 375 P C 1.168 178.520 177.300 0.086 0.000 1.148 375 P CA 1.183 64.270 63.100 -0.021 0.000 0.779 375 P CB 0.390 32.112 31.700 0.037 0.000 0.780 376 E N -1.422 118.829 120.200 0.086 0.000 2.474 376 E HA -0.013 4.337 4.350 0.000 0.000 0.195 376 E C 0.332 176.983 176.600 0.084 0.000 1.039 376 E CA 0.573 57.031 56.400 0.097 0.000 0.881 376 E CB -0.495 29.244 29.700 0.064 0.000 0.970 376 E HN 0.195 nan 8.360 nan 0.000 0.486 377 D N 0.851 121.291 120.400 0.066 0.000 2.349 377 D HA 0.225 4.865 4.640 0.000 0.000 0.214 377 D C 0.386 176.699 176.300 0.021 0.000 1.063 377 D CA -0.043 53.992 54.000 0.059 0.000 0.847 377 D CB 0.616 41.464 40.800 0.080 0.000 0.933 377 D HN 0.231 nan 8.370 nan 0.000 0.513 378 I N 1.588 122.121 120.570 -0.062 0.000 2.395 378 I HA 0.057 4.227 4.170 0.000 0.000 0.289 378 I C 0.493 176.419 176.117 -0.320 0.000 1.023 378 I CA -0.303 60.848 61.300 -0.248 0.000 1.350 378 I CB 0.993 38.663 38.000 -0.550 0.000 1.409 378 I HN -0.326 nan 8.210 nan 0.000 0.507 379 E N 5.968 126.069 120.200 -0.164 0.000 2.223 379 E HA 0.187 4.537 4.350 0.000 0.000 0.282 379 E C -1.461 175.013 176.600 -0.210 0.000 1.046 379 E CA -0.223 56.143 56.400 -0.056 0.000 0.857 379 E CB 0.665 30.412 29.700 0.078 0.000 1.055 379 E HN 0.326 nan 8.360 nan 0.000 0.409 380 Y N 2.494 122.817 120.300 0.038 0.000 2.341 380 Y HA 0.252 4.802 4.550 0.000 0.000 0.340 380 Y C -0.314 175.558 175.900 -0.047 0.000 0.997 380 Y CA -0.409 57.717 58.100 0.044 0.000 1.149 380 Y CB 0.518 39.002 38.460 0.040 0.000 1.171 380 Y HN 0.485 nan 8.280 nan 0.000 0.494 384 G N 5.058 113.865 108.800 0.012 0.000 2.320 384 G HA2 0.613 4.573 3.960 0.000 0.000 0.296 384 G HA3 0.613 4.573 3.960 0.000 0.000 0.296 384 G C -3.434 171.492 174.900 0.043 0.000 1.306 384 G CA -0.549 44.552 45.100 0.001 0.000 0.836 384 G HN 0.589 nan 8.290 nan 0.000 0.517 385 P HA 0.230 nan 4.420 nan 0.000 0.268 385 P C 1.332 178.655 177.300 0.039 0.000 1.208 385 P CA 0.585 63.718 63.100 0.054 0.000 0.777 385 P CB 0.704 32.431 31.700 0.045 0.000 0.875 386 G N 3.081 111.905 108.800 0.040 0.000 2.553 386 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 386 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 386 G C -1.342 173.506 174.900 -0.087 0.000 1.195 386 G CA 0.534 45.632 45.100 -0.003 0.000 0.779 386 G HN 0.482 nan 8.290 nan 0.000 0.577 390 N N 1.533 120.025 118.700 -0.346 0.000 2.135 390 N HA -0.014 4.726 4.740 0.000 0.000 0.186 390 N C 1.938 177.232 175.510 -0.360 0.000 1.027 390 N CA 1.822 54.680 53.050 -0.320 0.000 0.849 390 N CB -0.546 37.791 38.487 -0.249 0.000 1.002 390 N HN 0.618 nan 8.380 nan 0.000 0.425 391 A N 0.967 123.530 122.820 -0.428 0.000 1.948 391 A HA -0.133 4.187 4.320 0.000 0.000 0.220 391 A C 2.520 179.690 177.584 -0.690 0.000 1.177 391 A CA 1.502 53.136 52.037 -0.671 0.000 0.636 391 A CB -0.830 17.620 19.000 -0.916 0.000 0.815 391 A HN 0.124 nan 8.150 nan 0.000 0.449 392 V N 0.260 119.900 119.914 -0.457 0.000 2.307 392 V HA -0.258 3.862 4.120 0.000 0.000 0.245 392 V C 2.456 178.356 176.094 -0.323 0.000 1.045 392 V CA 2.219 64.330 62.300 -0.316 0.000 1.024 392 V CB -0.629 31.070 31.823 -0.206 0.000 0.651 392 V HN 0.558 nan 8.190 nan 0.000 0.449 393 K N 0.468 120.672 120.400 -0.327 0.000 2.059 393 K HA -0.123 4.197 4.320 0.000 0.000 0.212 393 K C 1.359 177.797 176.600 -0.270 0.000 1.050 393 K CA 1.326 57.438 56.287 -0.291 0.000 0.927 393 K CB -0.743 31.591 32.500 -0.276 0.000 0.714 393 K HN 0.551 nan 8.250 nan 0.000 0.447 397 E N 1.659 121.740 120.200 -0.199 0.000 2.031 397 E HA -0.218 4.132 4.350 0.000 0.000 0.193 397 E C 1.523 178.043 176.600 -0.133 0.000 0.994 397 E CA 2.350 58.658 56.400 -0.153 0.000 0.800 397 E CB 0.008 29.620 29.700 -0.147 0.000 0.752 397 E HN 0.396 nan 8.360 nan 0.000 0.447 398 N N -0.256 118.351 118.700 -0.156 0.000 2.223 398 N HA -0.112 4.629 4.740 0.000 0.000 0.185 398 N C 1.691 177.135 175.510 -0.110 0.000 1.016 398 N CA 0.898 53.866 53.050 -0.136 0.000 0.863 398 N CB -0.234 38.148 38.487 -0.175 0.000 0.983 398 N HN 0.242 nan 8.380 nan 0.000 0.429 399 L N -0.738 120.410 121.223 -0.125 0.000 2.275 399 L HA 0.017 4.357 4.340 0.000 0.000 0.215 399 L C 0.916 177.764 176.870 -0.037 0.000 1.119 399 L CA 1.120 55.924 54.840 -0.059 0.000 0.790 399 L CB -0.719 41.303 42.059 -0.062 0.000 0.919 399 L HN 0.518 nan 8.230 nan 0.000 0.443 400 G N 0.501 109.265 108.800 -0.060 0.000 2.171 400 G HA2 -0.240 3.721 3.960 0.000 0.000 0.238 400 G HA3 -0.240 3.721 3.960 0.000 0.000 0.238 400 G C 0.165 175.047 174.900 -0.031 0.000 1.039 400 G CA 0.333 45.408 45.100 -0.041 0.000 0.759 400 G HN 0.352 nan 8.290 nan 0.000 0.501 401 V N -1.356 118.527 119.914 -0.051 0.000 2.465 401 V HA 0.790 4.910 4.120 0.000 0.000 0.279 401 V C -1.415 174.651 176.094 -0.047 0.000 1.045 401 V CA -2.310 59.976 62.300 -0.022 0.000 0.938 401 V CB 1.177 32.994 31.823 -0.010 0.000 0.986 401 V HN 0.091 nan 8.190 nan 0.000 0.467 402 P HA 0.301 nan 4.420 nan 0.000 0.268 402 P C 0.491 177.749 177.300 -0.068 0.000 1.205 402 P CA -0.121 62.955 63.100 -0.039 0.000 0.771 402 P CB 0.457 32.146 31.700 -0.018 0.000 0.858 403 R N 1.528 121.975 120.500 -0.088 0.000 2.241 403 R HA -0.059 4.281 4.340 0.000 0.000 0.224 403 R C 1.227 177.429 176.300 -0.164 0.000 1.101 403 R CA 0.591 56.619 56.100 -0.121 0.000 0.995 403 R CB -0.206 30.030 30.300 -0.108 0.000 0.870 403 R HN 0.686 nan 8.270 nan 0.000 0.463 407 F N 6.224 126.163 119.950 -0.019 0.000 2.311 407 F HA 0.471 4.998 4.527 0.000 0.000 0.371 407 F C -0.333 175.689 175.800 0.370 0.000 1.083 407 F CA -0.412 57.634 58.000 0.077 0.000 1.113 407 F CB 1.045 39.931 39.000 -0.190 0.000 1.349 407 F HN 0.403 nan 8.300 nan 0.000 0.470 408 F N 3.159 123.276 119.950 0.278 0.000 2.411 408 F HA 0.396 4.923 4.527 0.000 0.000 0.352 408 F C -0.226 175.652 175.800 0.130 0.000 1.123 408 F CA -0.857 57.257 58.000 0.191 0.000 1.044 408 F CB 0.688 39.720 39.000 0.054 0.000 1.135 408 F HN 0.289 nan 8.300 nan 0.000 0.461 409 D N 5.233 125.245 120.400 -0.647 0.000 2.365 409 D HA 0.065 4.705 4.640 0.000 0.000 0.237 409 D C -0.977 174.605 176.300 -1.197 0.000 1.190 409 D CA -0.117 53.325 54.000 -0.929 0.000 0.867 409 D CB 0.462 40.449 40.800 -1.355 0.000 1.050 409 D HN 0.438 nan 8.370 nan 0.000 0.491 410 D N 4.111 123.893 120.400 -1.030 0.000 2.316 410 D HA 0.100 4.741 4.640 0.000 0.000 0.245 410 D C -0.186 176.029 176.300 -0.141 0.000 1.171 410 D CA -0.184 53.372 54.000 -0.741 0.000 0.856 410 D CB 0.135 40.730 40.800 -0.342 0.000 1.090 410 D HN 0.318 nan 8.370 nan 0.000 0.476 411 F N 0.000 119.783 119.950 -0.278 0.000 2.286 411 F HA 0.000 4.527 4.527 0.000 0.000 0.279 411 F CA 0.000 57.882 58.000 -0.198 0.000 1.383 411 F CB 0.000 38.939 39.000 -0.101 0.000 1.145 411 F HN 0.000 nan 8.300 nan 0.000 0.574