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 2oic_1_D DATA FIRST_RESID 161 DATA SEQUENCE SDTRFHSFSF YELKNVTNNF DERPISVGGN KMGEGGFGVV YKGYVNNTTV DATA SEQUENCE AVKKLXXXXX XXXXXLKQQF DQEIKVMAKC QHENLVELLG FSSDGDDLCL DATA SEQUENCE VYVYMPNGSL LDRLSCLDGT PPLSWHMRCK IAQGAANGIN FLHENHHIHR DATA SEQUENCE DIKSANILLD EAFTAKISDF GLARASEXXA QXVMXXRIVG TTAYMAPEAL DATA SEQUENCE RGEITPKSDI YSFGVVLLEI ITGLPAVDEH REPQLLLDIK EEIEDEEKTI DATA SEQUENCE EDYIDKKMND ADSTSVEAMY SVASQCLHEK KNKRPDIKKV QQLLQEMTA 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 161 S HA 0.000 nan 4.470 nan 0.000 0.327 161 S C 0.000 174.580 174.600 -0.034 0.000 1.055 161 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 161 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 162 D N 2.548 122.924 120.400 -0.042 0.000 2.329 162 D HA 0.392 5.030 4.640 -0.003 0.000 0.246 162 D C -0.186 176.037 176.300 -0.129 0.000 1.111 162 D CA 0.490 54.452 54.000 -0.063 0.000 0.941 162 D CB 1.271 42.046 40.800 -0.042 0.000 1.169 162 D HN 0.252 nan 8.370 nan 0.000 0.441 163 T N 1.804 116.231 114.554 -0.211 0.000 2.928 163 T HA 0.134 4.483 4.350 -0.003 0.000 0.305 163 T C 0.636 175.026 174.700 -0.516 0.000 1.035 163 T CA 0.006 61.870 62.100 -0.393 0.000 1.145 163 T CB 0.351 68.873 68.868 -0.577 0.000 0.963 163 T HN 0.052 nan 8.240 nan 0.000 0.545 164 R N 1.846 122.102 120.500 -0.406 0.000 2.346 164 R HA 0.464 4.802 4.340 -0.003 0.000 0.311 164 R C -0.693 175.420 176.300 -0.312 0.000 0.983 164 R CA -0.418 55.513 56.100 -0.281 0.000 0.880 164 R CB 0.963 31.203 30.300 -0.100 0.000 1.100 164 R HN 0.506 nan 8.270 nan 0.000 0.453 165 F N 0.781 120.806 119.950 0.126 0.000 2.432 165 F HA 0.220 4.745 4.527 -0.003 0.000 0.329 165 F C 1.159 177.047 175.800 0.146 0.000 1.076 165 F CA -0.718 57.387 58.000 0.175 0.000 1.018 165 F CB 0.986 40.147 39.000 0.268 0.000 1.201 165 F HN 0.359 nan 8.300 nan 0.000 0.489 166 H N 1.076 120.232 119.070 0.142 0.000 2.683 166 H HA 0.093 4.647 4.556 -0.003 0.000 0.339 166 H C -0.581 174.409 175.328 -0.563 0.000 1.081 166 H CA -0.013 55.895 56.048 -0.233 0.000 1.432 166 H CB 1.343 30.860 29.762 -0.409 0.000 1.462 166 H HN 0.528 nan 8.280 nan 0.000 0.557 167 S N 5.150 120.097 115.700 -1.255 0.000 2.452 167 S HA 0.311 4.779 4.470 -0.003 0.000 0.284 167 S C -0.812 173.109 174.600 -1.132 0.000 1.171 167 S CA -0.599 56.851 58.200 -1.251 0.000 1.064 167 S CB -0.309 62.430 63.200 -0.770 0.000 0.967 167 S HN 0.440 nan 8.310 nan 0.000 0.484 168 F N 2.613 122.255 119.950 -0.513 0.000 2.432 168 F HA 0.434 4.959 4.527 -0.003 0.000 0.329 168 F C 0.979 176.728 175.800 -0.086 0.000 1.076 168 F CA -0.588 57.306 58.000 -0.177 0.000 1.018 168 F CB 1.678 40.653 39.000 -0.042 0.000 1.201 168 F HN 0.500 nan 8.300 nan 0.000 0.489 169 S N 2.853 118.679 115.700 0.209 0.000 2.528 169 S HA 0.060 4.528 4.470 -0.003 0.000 0.277 169 S C 1.095 175.809 174.600 0.190 0.000 1.297 169 S CA -0.528 57.789 58.200 0.194 0.000 1.052 169 S CB 0.002 63.322 63.200 0.199 0.000 0.917 169 S HN 0.610 nan 8.310 nan 0.000 0.492 170 F N 5.680 125.642 119.950 0.021 0.000 2.087 170 F HA -0.221 4.304 4.527 -0.003 0.000 0.299 170 F C 1.201 176.913 175.800 -0.146 0.000 1.100 170 F CA 1.905 59.846 58.000 -0.100 0.000 1.226 170 F CB -0.422 38.393 39.000 -0.308 0.000 0.983 170 F HN 0.838 nan 8.300 nan 0.000 0.479 171 Y N 0.106 120.453 120.300 0.079 0.000 2.373 171 Y HA -0.144 4.405 4.550 -0.003 0.000 0.293 171 Y C 2.530 178.341 175.900 -0.147 0.000 1.129 171 Y CA 1.346 59.409 58.100 -0.061 0.000 1.226 171 Y CB -0.702 37.813 38.460 0.091 0.000 1.000 171 Y HN 0.252 nan 8.280 nan 0.000 0.549 172 E N 0.772 121.006 120.200 0.056 0.000 2.072 172 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 172 E C 1.901 178.413 176.600 -0.147 0.000 0.985 172 E CA 1.168 57.567 56.400 -0.003 0.000 0.801 172 E CB -0.223 29.532 29.700 0.092 0.000 0.750 172 E HN 0.469 nan 8.360 nan 0.000 0.452 173 L N 0.808 121.900 121.223 -0.219 0.000 2.056 173 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 173 L C 2.875 179.320 176.870 -0.709 0.000 1.078 173 L CA 1.434 56.068 54.840 -0.343 0.000 0.749 173 L CB -0.590 41.346 42.059 -0.206 0.000 0.901 173 L HN 0.151 nan 8.230 nan 0.000 0.433 174 K N 0.710 120.513 120.400 -0.995 0.000 2.032 174 K HA -0.262 4.057 4.320 -0.003 0.000 0.209 174 K C 1.968 178.095 176.600 -0.788 0.000 1.048 174 K CA 1.921 57.357 56.287 -1.419 0.000 0.927 174 K CB -0.227 31.702 32.500 -0.952 0.000 0.712 174 K HN 0.317 nan 8.250 nan 0.000 0.441 175 N N 0.196 118.642 118.700 -0.424 0.000 2.223 175 N HA -0.149 4.590 4.740 -0.003 0.000 0.185 175 N C 1.560 176.929 175.510 -0.235 0.000 1.016 175 N CA 1.076 53.980 53.050 -0.243 0.000 0.863 175 N CB 0.183 38.598 38.487 -0.120 0.000 0.983 175 N HN 0.102 nan 8.380 nan 0.000 0.429 176 V N 0.813 120.569 119.914 -0.263 0.000 3.650 176 V HA 0.013 4.132 4.120 -0.003 0.000 0.271 176 V C 1.130 177.110 176.094 -0.189 0.000 1.281 176 V CA 1.274 63.472 62.300 -0.170 0.000 1.120 176 V CB 0.042 31.801 31.823 -0.106 0.000 0.856 176 V HN 0.472 nan 8.190 nan 0.000 0.443 177 T N -1.930 112.425 114.554 -0.331 0.000 3.251 177 T HA 0.163 4.511 4.350 -0.003 0.000 0.259 177 T C 0.785 175.339 174.700 -0.243 0.000 0.998 177 T CA 0.299 62.231 62.100 -0.281 0.000 0.905 177 T CB -0.786 67.821 68.868 -0.435 0.000 1.067 177 T HN 0.446 nan 8.240 nan 0.000 0.569 178 N N 2.353 120.932 118.700 -0.201 0.000 2.714 178 N HA -0.270 4.468 4.740 -0.003 0.000 0.252 178 N C -0.522 174.883 175.510 -0.175 0.000 1.014 178 N CA 0.967 53.928 53.050 -0.147 0.000 0.735 178 N CB -2.206 36.236 38.487 -0.075 0.000 0.924 178 N HN 0.672 nan 8.380 nan 0.000 0.540 179 N N -0.797 117.722 118.700 -0.303 0.000 2.780 179 N HA -0.223 4.515 4.740 -0.003 0.000 0.247 179 N C -0.738 174.622 175.510 -0.251 0.000 1.076 179 N CA 1.139 54.005 53.050 -0.306 0.000 0.688 179 N CB -1.992 36.425 38.487 -0.116 0.000 0.957 179 N HN 0.551 nan 8.380 nan 0.000 0.551 180 F N -2.075 117.667 119.950 -0.347 0.000 2.943 180 F HA -0.277 4.248 4.527 -0.003 0.000 0.258 180 F C 0.689 176.354 175.800 -0.225 0.000 0.995 180 F CA 0.483 58.099 58.000 -0.640 0.000 0.896 180 F CB -0.741 37.855 39.000 -0.674 0.000 0.821 180 F HN 0.220 nan 8.300 nan 0.000 0.828 181 D N 1.651 122.091 120.400 0.066 0.000 2.426 181 D HA -0.030 4.608 4.640 -0.003 0.000 0.261 181 D C 1.206 177.704 176.300 0.329 0.000 1.245 181 D CA 0.491 54.588 54.000 0.162 0.000 0.917 181 D CB 0.758 41.616 40.800 0.098 0.000 1.123 181 D HN 0.540 nan 8.370 nan 0.000 0.508 182 E N 2.658 123.025 120.200 0.279 0.000 2.482 182 E HA -0.037 4.311 4.350 -0.003 0.000 0.196 182 E C 0.187 176.864 176.600 0.129 0.000 1.047 182 E CA 0.260 56.808 56.400 0.246 0.000 0.869 182 E CB 0.289 30.097 29.700 0.180 0.000 0.836 182 E HN 0.348 nan 8.360 nan 0.000 0.520 183 R N 1.502 122.069 120.500 0.113 0.000 2.490 183 R HA 0.190 4.528 4.340 -0.003 0.000 0.280 183 R C -2.228 174.110 176.300 0.063 0.000 1.077 183 R CA -1.799 54.343 56.100 0.070 0.000 1.065 183 R CB 0.353 30.688 30.300 0.058 0.000 1.003 183 R HN 0.058 nan 8.270 nan 0.000 0.470 184 P HA -0.059 nan 4.420 nan 0.000 0.270 184 P C 0.660 177.983 177.300 0.038 0.000 1.223 184 P CA -0.083 63.037 63.100 0.033 0.000 0.785 184 P CB 0.583 32.297 31.700 0.024 0.000 0.923 185 I N 1.180 121.774 120.570 0.039 0.000 2.194 185 I HA -0.255 3.914 4.170 -0.003 0.000 0.246 185 I C 2.376 178.513 176.117 0.033 0.000 1.093 185 I CA 2.318 63.642 61.300 0.039 0.000 1.355 185 I CB -1.667 36.361 38.000 0.047 0.000 1.046 185 I HN 0.415 nan 8.210 nan 0.000 0.413 186 S N 0.428 116.147 115.700 0.032 0.000 2.368 186 S HA -0.134 4.334 4.470 -0.003 0.000 0.225 186 S C 2.021 176.635 174.600 0.024 0.000 1.030 186 S CA 1.224 59.440 58.200 0.028 0.000 0.999 186 S CB -1.117 62.099 63.200 0.027 0.000 0.844 186 S HN 0.312 nan 8.310 nan 0.000 0.459 187 V N 1.230 121.159 119.914 0.024 0.000 3.306 187 V HA 0.378 4.496 4.120 -0.003 0.000 0.264 187 V C 1.496 177.602 176.094 0.021 0.000 1.149 187 V CA 1.195 63.509 62.300 0.022 0.000 1.143 187 V CB -0.235 31.602 31.823 0.023 0.000 0.767 187 V HN 0.878 nan 8.190 nan 0.000 0.476 188 G N -1.578 107.236 108.800 0.023 0.000 2.183 188 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.168 188 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.168 188 G C 0.473 175.388 174.900 0.024 0.000 1.008 188 G CA 0.060 45.172 45.100 0.019 0.000 0.677 188 G HN 0.964 nan 8.290 nan 0.000 0.498 189 G N -0.167 108.655 108.800 0.038 0.000 2.574 189 G HA2 0.497 4.455 3.960 -0.003 0.000 0.248 189 G HA3 0.497 4.455 3.960 -0.003 0.000 0.248 189 G C 0.517 175.458 174.900 0.069 0.000 1.422 189 G CA 0.371 45.505 45.100 0.057 0.000 1.051 189 G HN 0.211 nan 8.290 nan 0.000 0.560 190 N N -1.661 117.112 118.700 0.122 0.000 2.166 190 N HA 0.115 4.853 4.740 -0.003 0.000 0.213 190 N C 0.292 175.909 175.510 0.178 0.000 1.222 190 N CA -0.228 52.916 53.050 0.157 0.000 0.900 190 N CB 0.864 39.468 38.487 0.194 0.000 1.055 190 N HN 0.332 nan 8.380 nan 0.000 0.515 191 K N 0.992 121.463 120.400 0.118 0.000 2.416 191 K HA 0.115 4.433 4.320 -0.003 0.000 0.283 191 K C 0.573 177.160 176.600 -0.023 0.000 1.037 191 K CA 0.423 56.684 56.287 -0.043 0.000 0.995 191 K CB 0.392 32.856 32.500 -0.060 0.000 0.938 191 K HN 0.068 nan 8.250 nan 0.000 0.475 192 M N 1.934 121.503 119.600 -0.051 0.000 2.538 192 M HA 0.224 4.702 4.480 -0.003 0.000 0.259 192 M C 0.742 177.025 176.300 -0.027 0.000 1.217 192 M CA 0.115 55.415 55.300 -0.000 0.000 1.131 192 M CB 1.311 33.942 32.600 0.052 0.000 1.382 192 M HN 0.781 nan 8.290 nan 0.000 0.520 193 G N 0.632 109.386 108.800 -0.078 0.000 2.548 193 G HA2 0.560 4.519 3.960 -0.003 0.000 0.301 193 G HA3 0.560 4.519 3.960 -0.003 0.000 0.301 193 G C -1.838 172.996 174.900 -0.110 0.000 1.349 193 G CA -0.585 44.472 45.100 -0.071 0.000 0.792 193 G HN 0.267 nan 8.290 nan 0.000 0.481 194 E N -2.675 117.481 120.200 -0.074 0.000 2.415 194 E HA 0.583 4.931 4.350 -0.003 0.000 0.271 194 E C 0.697 177.276 176.600 -0.035 0.000 1.094 194 E CA -0.303 56.054 56.400 -0.072 0.000 0.881 194 E CB 1.064 30.721 29.700 -0.072 0.000 1.581 194 E HN 2.208 nan 8.360 nan 0.000 0.460 195 G N -0.075 108.708 108.800 -0.029 0.000 2.708 195 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.229 195 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.229 195 G C 0.918 175.822 174.900 0.007 0.000 1.236 195 G CA 0.411 45.498 45.100 -0.021 0.000 0.749 195 G HN 1.231 nan 8.290 nan 0.000 0.515 196 G N -0.766 108.061 108.800 0.046 0.000 3.100 196 G HA2 0.408 4.366 3.960 -0.003 0.000 0.246 196 G HA3 0.408 4.366 3.960 -0.003 0.000 0.246 196 G C 0.673 175.742 174.900 0.281 0.000 0.898 196 G CA 0.817 45.994 45.100 0.129 0.000 1.934 196 G HN 1.310 nan 8.290 nan 0.000 0.600 197 F N -2.415 117.541 119.950 0.011 0.000 2.699 197 F HA -0.209 4.316 4.527 -0.003 0.000 0.343 197 F C 1.256 177.074 175.800 0.031 0.000 0.633 197 F CA 1.298 59.314 58.000 0.026 0.000 1.365 197 F CB -1.078 37.948 39.000 0.044 0.000 1.795 197 F HN 0.843 nan 8.300 nan 0.000 0.304 198 G N -0.947 107.929 108.800 0.127 0.000 2.327 198 G HA2 0.460 4.419 3.960 -0.003 0.000 0.291 198 G HA3 0.460 4.419 3.960 -0.003 0.000 0.291 198 G C -1.731 173.186 174.900 0.028 0.000 1.290 198 G CA -0.267 44.883 45.100 0.084 0.000 0.857 198 G HN 0.330 nan 8.290 nan 0.000 0.520 199 V N 0.024 119.935 119.914 -0.004 0.000 2.513 199 V HA 0.634 4.752 4.120 -0.003 0.000 0.299 199 V C 0.130 176.094 176.094 -0.218 0.000 1.035 199 V CA -0.730 61.467 62.300 -0.170 0.000 0.889 199 V CB 1.512 33.157 31.823 -0.295 0.000 0.988 199 V HN 0.698 nan 8.190 nan 0.000 0.440 200 V N 5.265 125.029 119.914 -0.251 0.000 2.394 200 V HA 0.481 4.599 4.120 -0.003 0.000 0.282 200 V C -0.840 175.118 176.094 -0.227 0.000 1.031 200 V CA -0.563 61.675 62.300 -0.102 0.000 0.881 200 V CB 0.957 32.767 31.823 -0.021 0.000 0.982 200 V HN 0.737 nan 8.190 nan 0.000 0.451 201 Y N 2.299 122.667 120.300 0.113 0.000 2.509 201 Y HA 0.489 5.037 4.550 -0.003 0.000 0.341 201 Y C 0.318 176.256 175.900 0.063 0.000 1.038 201 Y CA -1.012 57.149 58.100 0.102 0.000 1.089 201 Y CB 1.556 40.114 38.460 0.164 0.000 1.241 201 Y HN 0.443 nan 8.280 nan 0.000 0.468 202 K N 1.347 121.853 120.400 0.176 0.000 2.276 202 K HA 0.579 4.898 4.320 -0.003 0.000 0.283 202 K C -0.197 176.412 176.600 0.016 0.000 1.044 202 K CA -0.125 56.177 56.287 0.025 0.000 0.944 202 K CB 0.385 32.851 32.500 -0.056 0.000 1.012 202 K HN 0.966 nan 8.250 nan 0.000 0.472 203 G N 2.162 110.939 108.800 -0.038 0.000 2.714 203 G HA2 0.367 4.326 3.960 -0.003 0.000 0.292 203 G HA3 0.367 4.326 3.960 -0.003 0.000 0.292 203 G C -2.141 172.745 174.900 -0.024 0.000 1.308 203 G CA -0.522 44.549 45.100 -0.048 0.000 0.964 203 G HN 0.589 nan 8.290 nan 0.000 0.484 204 Y N 0.808 121.029 120.300 -0.132 0.000 2.445 204 Y HA 0.549 5.097 4.550 -0.003 0.000 0.332 204 Y C -0.799 175.053 175.900 -0.081 0.000 1.037 204 Y CA -0.602 57.435 58.100 -0.106 0.000 1.296 204 Y CB 1.371 39.775 38.460 -0.094 0.000 1.099 204 Y HN 0.391 nan 8.280 nan 0.000 0.496 205 V N 4.230 123.990 119.914 -0.257 0.000 2.823 205 V HA 0.328 4.446 4.120 -0.003 0.000 0.312 205 V C -0.077 175.919 176.094 -0.163 0.000 1.072 205 V CA -1.439 60.789 62.300 -0.120 0.000 0.937 205 V CB 1.963 33.736 31.823 -0.083 0.000 1.013 205 V HN 0.862 nan 8.190 nan 0.000 0.430 206 N N 3.336 122.009 118.700 -0.044 0.000 2.721 206 N HA -0.215 4.523 4.740 -0.003 0.000 0.249 206 N C 0.147 175.593 175.510 -0.107 0.000 1.072 206 N CA 0.540 53.563 53.050 -0.046 0.000 0.710 206 N CB -0.872 37.597 38.487 -0.030 0.000 0.993 206 N HN 0.897 nan 8.380 nan 0.000 0.547 207 N N -2.936 115.688 118.700 -0.126 0.000 2.782 207 N HA -0.148 4.590 4.740 -0.003 0.000 0.251 207 N C -0.947 174.332 175.510 -0.385 0.000 1.101 207 N CA 1.859 54.856 53.050 -0.088 0.000 0.764 207 N CB -1.462 37.045 38.487 0.034 0.000 1.122 207 N HN 0.540 nan 8.380 nan 0.000 0.561 208 T N -0.629 113.434 114.554 -0.818 0.000 2.900 208 T HA 0.404 4.752 4.350 -0.003 0.000 0.303 208 T C 0.018 174.236 174.700 -0.802 0.000 1.142 208 T CA -0.561 61.169 62.100 -0.617 0.000 1.007 208 T CB 2.304 71.022 68.868 -0.250 0.000 1.156 208 T HN -0.030 nan 8.240 nan 0.000 0.490 209 T N 2.259 116.578 114.554 -0.392 0.000 2.884 209 T HA 0.572 4.920 4.350 -0.003 0.000 0.298 209 T C 0.462 175.067 174.700 -0.158 0.000 0.998 209 T CA -0.577 61.366 62.100 -0.261 0.000 1.124 209 T CB 0.531 69.242 68.868 -0.262 0.000 0.931 209 T HN 0.728 nan 8.240 nan 0.000 0.531 210 V N -0.938 118.880 119.914 -0.159 0.000 3.160 210 V HA 1.011 5.129 4.120 -0.003 0.000 0.310 210 V C -0.801 175.306 176.094 0.021 0.000 1.181 210 V CA -1.689 60.598 62.300 -0.022 0.000 1.047 210 V CB 1.701 33.475 31.823 -0.081 0.000 1.068 210 V HN 1.043 nan 8.190 nan 0.000 0.441 211 A N 1.103 124.017 122.820 0.157 0.000 2.318 211 A HA 0.851 5.170 4.320 -0.003 0.000 0.317 211 A C -0.792 176.947 177.584 0.258 0.000 1.159 211 A CA -0.637 51.532 52.037 0.220 0.000 0.799 211 A CB 1.443 20.615 19.000 0.286 0.000 1.194 211 A HN 1.420 nan 8.150 nan 0.000 0.479 212 V N 3.529 123.587 119.914 0.241 0.000 2.350 212 V HA 0.322 4.440 4.120 -0.003 0.000 0.285 212 V C 0.195 176.502 176.094 0.355 0.000 1.014 212 V CA -0.680 61.772 62.300 0.254 0.000 0.831 212 V CB 1.309 33.250 31.823 0.197 0.000 1.000 212 V HN 0.893 nan 8.190 nan 0.000 0.433 213 K N 4.174 124.791 120.400 0.361 0.000 2.234 213 K HA 0.419 4.737 4.320 -0.003 0.000 0.282 213 K C -0.341 176.417 176.600 0.264 0.000 1.039 213 K CA -0.580 55.899 56.287 0.321 0.000 0.928 213 K CB 0.940 33.672 32.500 0.387 0.000 1.039 213 K HN 0.634 nan 8.250 nan 0.000 0.470 214 K N 6.150 126.683 120.400 0.223 0.000 2.464 214 K HA 0.235 4.553 4.320 -0.003 0.000 0.252 214 K C -0.523 176.124 176.600 0.079 0.000 1.000 214 K CA -0.509 55.830 56.287 0.085 0.000 0.951 214 K CB 0.568 32.996 32.500 -0.121 0.000 1.183 214 K HN 0.520 nan 8.250 nan 0.000 0.445 227 K N -1.128 119.329 120.400 0.096 0.000 2.895 227 K HA 0.360 4.678 4.320 -0.003 0.000 0.200 227 K C 0.536 177.210 176.600 0.123 0.000 1.133 227 K CA -0.281 56.072 56.287 0.110 0.000 1.060 227 K CB 0.583 33.117 32.500 0.056 0.000 0.735 227 K HN 0.009 nan 8.250 nan 0.000 0.451 228 Q N 1.021 120.869 119.800 0.079 0.000 2.020 228 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 228 Q C 1.967 177.920 176.000 -0.078 0.000 0.982 228 Q CA 2.100 57.904 55.803 0.001 0.000 0.838 228 Q CB -0.091 28.636 28.738 -0.019 0.000 0.899 228 Q HN 0.441 nan 8.270 nan 0.000 0.423 229 Q N 0.098 119.767 119.800 -0.219 0.000 2.173 229 Q HA -0.220 4.118 4.340 -0.003 0.000 0.208 229 Q C 1.484 177.473 176.000 -0.019 0.000 0.989 229 Q CA 1.634 57.273 55.803 -0.273 0.000 0.872 229 Q CB -0.232 28.244 28.738 -0.437 0.000 0.909 229 Q HN 0.415 nan 8.270 nan 0.000 0.420 230 F N 0.438 120.346 119.950 -0.070 0.000 2.025 230 F HA -0.163 4.362 4.527 -0.003 0.000 0.291 230 F C 1.743 177.498 175.800 -0.075 0.000 1.150 230 F CA 1.808 59.780 58.000 -0.047 0.000 1.166 230 F CB -0.237 38.751 39.000 -0.020 0.000 0.995 230 F HN 0.114 nan 8.300 nan 0.000 0.474 231 D N -0.040 120.407 120.400 0.078 0.000 2.203 231 D HA -0.250 4.388 4.640 -0.003 0.000 0.199 231 D C 1.926 178.160 176.300 -0.109 0.000 0.997 231 D CA 1.485 55.461 54.000 -0.041 0.000 0.863 231 D CB -0.528 40.302 40.800 0.051 0.000 0.928 231 D HN 0.357 nan 8.370 nan 0.000 0.458 232 Q N 0.818 120.569 119.800 -0.082 0.000 2.008 232 Q HA -0.057 4.282 4.340 -0.003 0.000 0.196 232 Q C 1.943 177.891 176.000 -0.085 0.000 0.973 232 Q CA 1.206 56.968 55.803 -0.067 0.000 0.826 232 Q CB -0.158 28.545 28.738 -0.058 0.000 0.894 232 Q HN 0.217 nan 8.270 nan 0.000 0.439 233 E N -0.077 120.059 120.200 -0.108 0.000 2.114 233 E HA -0.226 4.122 4.350 -0.003 0.000 0.199 233 E C 1.987 178.483 176.600 -0.173 0.000 1.008 233 E CA 1.512 57.858 56.400 -0.089 0.000 0.810 233 E CB -0.244 29.426 29.700 -0.049 0.000 0.739 233 E HN 0.426 nan 8.360 nan 0.000 0.456 234 I N 1.426 121.815 120.570 -0.302 0.000 2.127 234 I HA -0.360 3.808 4.170 -0.003 0.000 0.241 234 I C 2.611 178.684 176.117 -0.073 0.000 1.075 234 I CA 1.712 62.826 61.300 -0.310 0.000 1.334 234 I CB -0.410 37.298 38.000 -0.487 0.000 1.040 234 I HN 0.143 nan 8.210 nan 0.000 0.405 235 K N 0.787 121.146 120.400 -0.069 0.000 2.057 235 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 235 K C 1.944 178.559 176.600 0.024 0.000 1.049 235 K CA 1.586 57.875 56.287 0.002 0.000 0.931 235 K CB -0.812 31.687 32.500 -0.002 0.000 0.714 235 K HN 0.142 nan 8.250 nan 0.000 0.440 236 V N 1.949 121.860 119.914 -0.005 0.000 2.295 236 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 236 V C 2.525 178.507 176.094 -0.188 0.000 1.049 236 V CA 2.052 64.306 62.300 -0.076 0.000 1.024 236 V CB -0.455 31.326 31.823 -0.071 0.000 0.648 236 V HN 0.371 nan 8.190 nan 0.000 0.447 237 M N -0.410 119.104 119.600 -0.142 0.000 2.319 237 M HA -0.035 4.443 4.480 -0.003 0.000 0.265 237 M C 2.315 178.726 176.300 0.185 0.000 1.068 237 M CA 1.541 56.781 55.300 -0.100 0.000 1.118 237 M CB -0.487 32.026 32.600 -0.145 0.000 1.395 237 M HN 0.385 nan 8.290 nan 0.000 0.435 238 A N 1.102 124.089 122.820 0.279 0.000 1.933 238 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 238 A C 2.116 179.719 177.584 0.032 0.000 1.175 238 A CA 1.695 53.830 52.037 0.164 0.000 0.628 238 A CB -0.370 18.696 19.000 0.110 0.000 0.814 238 A HN 0.463 nan 8.150 nan 0.000 0.444 239 K N -1.413 119.002 120.400 0.025 0.000 2.098 239 K HA 0.054 4.372 4.320 -0.003 0.000 0.203 239 K C 0.100 176.735 176.600 0.057 0.000 1.051 239 K CA 0.750 57.054 56.287 0.029 0.000 0.957 239 K CB -0.064 32.459 32.500 0.037 0.000 0.738 239 K HN 0.380 nan 8.250 nan 0.000 0.447 240 C N 2.526 121.810 119.300 -0.028 0.000 2.168 240 C HA 0.345 4.803 4.460 -0.003 0.000 0.333 240 C C -0.355 174.587 174.990 -0.081 0.000 1.106 240 C CA -0.727 58.314 59.018 0.040 0.000 1.574 240 C CB -0.919 26.700 27.740 -0.202 0.000 2.055 240 C HN 0.345 nan 8.230 nan 0.000 0.473 241 Q N 2.352 122.102 119.800 -0.083 0.000 2.310 241 Q HA 0.498 4.836 4.340 -0.003 0.000 0.270 241 Q C -0.536 175.210 176.000 -0.424 0.000 1.025 241 Q CA -0.108 55.590 55.803 -0.174 0.000 0.772 241 Q CB 0.976 29.675 28.738 -0.066 0.000 1.253 241 Q HN 0.897 nan 8.270 nan 0.000 0.450 242 H N 1.394 120.163 119.070 -0.501 0.000 3.042 242 H HA 0.058 4.613 4.556 -0.003 0.000 0.346 242 H C 0.030 175.192 175.328 -0.275 0.000 1.294 242 H CA -0.261 55.440 56.048 -0.579 0.000 1.141 242 H CB 2.069 31.244 29.762 -0.979 0.000 1.872 242 H HN 0.728 nan 8.280 nan 0.000 0.541 243 E N 2.121 121.862 120.200 -0.764 0.000 2.171 243 E HA -0.183 4.165 4.350 -0.003 0.000 0.197 243 E C -0.144 176.380 176.600 -0.127 0.000 0.997 243 E CA 2.107 58.265 56.400 -0.403 0.000 0.810 243 E CB -0.016 29.402 29.700 -0.471 0.000 0.738 243 E HN 0.581 nan 8.360 nan 0.000 0.467 244 N N -0.539 118.215 118.700 0.090 0.000 2.389 244 N HA 0.281 5.019 4.740 -0.003 0.000 0.260 244 N C -1.231 174.357 175.510 0.131 0.000 1.191 244 N CA -0.140 52.985 53.050 0.124 0.000 0.885 244 N CB 0.685 39.256 38.487 0.141 0.000 1.162 244 N HN 0.033 nan 8.380 nan 0.000 0.512 245 L N 0.468 121.768 121.223 0.127 0.000 2.401 245 L HA 0.527 4.865 4.340 -0.003 0.000 0.266 245 L C 0.039 177.014 176.870 0.175 0.000 0.991 245 L CA -1.587 53.383 54.840 0.216 0.000 0.818 245 L CB 1.917 44.108 42.059 0.220 0.000 1.321 245 L HN -0.104 nan 8.230 nan 0.000 0.413 246 V N -0.799 119.269 119.914 0.257 0.000 2.540 246 V HA 0.162 4.280 4.120 -0.003 0.000 0.297 246 V C 0.198 176.422 176.094 0.215 0.000 1.024 246 V CA -0.309 62.111 62.300 0.199 0.000 1.105 246 V CB 0.841 32.762 31.823 0.164 0.000 0.938 246 V HN 0.928 nan 8.190 nan 0.000 0.482 247 E N 3.858 124.152 120.200 0.155 0.000 2.259 247 E HA 0.378 4.727 4.350 -0.003 0.000 0.281 247 E C -0.829 175.879 176.600 0.181 0.000 1.027 247 E CA -0.924 55.560 56.400 0.140 0.000 0.838 247 E CB 1.579 31.336 29.700 0.096 0.000 1.066 247 E HN 0.823 nan 8.360 nan 0.000 0.401 248 L N 5.504 126.795 121.223 0.113 0.000 2.305 248 L HA 0.157 4.496 4.340 -0.003 0.000 0.281 248 L C 0.342 177.235 176.870 0.038 0.000 1.085 248 L CA 0.232 55.023 54.840 -0.082 0.000 0.813 248 L CB 0.906 42.680 42.059 -0.476 0.000 1.157 248 L HN 0.811 nan 8.230 nan 0.000 0.436 249 L N 4.143 125.390 121.223 0.040 0.000 2.202 249 L HA 0.406 4.744 4.340 -0.003 0.000 0.205 249 L C 1.088 178.158 176.870 0.333 0.000 1.083 249 L CA 0.673 55.640 54.840 0.211 0.000 0.790 249 L CB -0.326 41.863 42.059 0.217 0.000 0.942 249 L HN 0.858 nan 8.230 nan 0.000 0.452 250 G N -0.859 108.079 108.800 0.231 0.000 2.364 250 G HA2 0.346 4.305 3.960 -0.003 0.000 0.286 250 G HA3 0.346 4.305 3.960 -0.003 0.000 0.286 250 G C -1.928 173.147 174.900 0.292 0.000 1.241 250 G CA -0.184 45.120 45.100 0.340 0.000 0.887 250 G HN -0.006 nan 8.290 nan 0.000 0.484 251 F N -1.364 118.756 119.950 0.284 0.000 2.711 251 F HA 0.897 5.422 4.527 -0.003 0.000 0.313 251 F C -0.633 175.376 175.800 0.347 0.000 1.141 251 F CA -0.905 57.239 58.000 0.240 0.000 0.941 251 F CB 1.810 40.886 39.000 0.126 0.000 1.349 251 F HN 0.891 nan 8.300 nan 0.000 0.464 252 S N -0.055 115.944 115.700 0.498 0.000 2.575 252 S HA 0.634 5.102 4.470 -0.003 0.000 0.278 252 S C -0.523 174.314 174.600 0.395 0.000 1.139 252 S CA 0.152 58.555 58.200 0.339 0.000 0.954 252 S CB 1.453 64.821 63.200 0.281 0.000 1.054 252 S HN 1.394 nan 8.310 nan 0.000 0.483 253 S N 2.123 118.011 115.700 0.313 0.000 2.817 253 S HA 0.131 4.599 4.470 -0.003 0.000 0.262 253 S C 0.584 175.216 174.600 0.053 0.000 1.051 253 S CA 0.235 58.504 58.200 0.115 0.000 1.185 253 S CB -0.074 63.220 63.200 0.157 0.000 1.152 253 S HN 0.736 nan 8.310 nan 0.000 0.653 254 D N 2.173 122.627 120.400 0.091 0.000 2.317 254 D HA 0.214 4.852 4.640 -0.003 0.000 0.211 254 D C 1.115 177.402 176.300 -0.021 0.000 0.966 254 D CA 0.791 54.825 54.000 0.055 0.000 0.876 254 D CB -0.568 40.289 40.800 0.095 0.000 0.927 254 D HN 0.460 nan 8.370 nan 0.000 0.519 255 G N 0.365 109.086 108.800 -0.132 0.000 2.641 255 G HA2 0.308 4.266 3.960 -0.003 0.000 0.239 255 G HA3 0.308 4.266 3.960 -0.003 0.000 0.239 255 G C 0.110 174.627 174.900 -0.637 0.000 1.402 255 G CA 0.066 44.837 45.100 -0.548 0.000 1.046 255 G HN 0.194 nan 8.290 nan 0.000 0.565 256 D N -1.383 118.397 120.400 -1.033 0.000 2.349 256 D HA 0.168 4.807 4.640 -0.003 0.000 0.214 256 D C -0.379 175.654 176.300 -0.446 0.000 1.063 256 D CA 0.081 53.736 54.000 -0.574 0.000 0.847 256 D CB 0.515 41.069 40.800 -0.409 0.000 0.933 256 D HN 0.074 nan 8.370 nan 0.000 0.513 257 D N 0.243 120.340 120.400 -0.505 0.000 2.934 257 D HA 0.278 4.916 4.640 -0.003 0.000 0.230 257 D C -0.147 176.102 176.300 -0.084 0.000 1.204 257 D CA -0.581 53.307 54.000 -0.186 0.000 0.873 257 D CB 2.275 43.036 40.800 -0.065 0.000 1.645 257 D HN -0.015 nan 8.370 nan 0.000 0.502 258 L N 0.730 121.868 121.223 -0.140 0.000 2.439 258 L HA 0.388 4.727 4.340 -0.003 0.000 0.269 258 L C -0.035 176.854 176.870 0.031 0.000 1.179 258 L CA -0.105 54.615 54.840 -0.201 0.000 0.828 258 L CB 0.502 42.218 42.059 -0.572 0.000 1.106 258 L HN 0.278 nan 8.230 nan 0.000 0.467 259 C N 3.111 122.521 119.300 0.184 0.000 2.783 259 C HA 0.663 5.121 4.460 -0.003 0.000 0.312 259 C C -0.272 174.937 174.990 0.364 0.000 1.182 259 C CA -0.841 58.334 59.018 0.262 0.000 1.432 259 C CB 1.659 29.535 27.740 0.226 0.000 1.933 259 C HN 0.597 nan 8.230 nan 0.000 0.473 260 L N 2.192 123.556 121.223 0.235 0.000 2.354 260 L HA 0.874 5.212 4.340 -0.003 0.000 0.269 260 L C -0.860 175.896 176.870 -0.191 0.000 1.005 260 L CA -0.616 54.225 54.840 0.001 0.000 0.819 260 L CB 1.869 43.857 42.059 -0.119 0.000 1.311 260 L HN 0.380 nan 8.230 nan 0.000 0.423 261 V N 1.870 121.552 119.914 -0.385 0.000 2.483 261 V HA 0.490 4.608 4.120 -0.003 0.000 0.297 261 V C -1.092 174.802 176.094 -0.333 0.000 1.027 261 V CA -0.711 61.428 62.300 -0.269 0.000 0.855 261 V CB 1.373 33.020 31.823 -0.293 0.000 0.995 261 V HN 0.466 nan 8.190 nan 0.000 0.424 262 Y N 1.835 122.160 120.300 0.041 0.000 2.598 262 Y HA 0.625 5.173 4.550 -0.003 0.000 0.340 262 Y C 0.288 176.231 175.900 0.071 0.000 1.038 262 Y CA -1.366 56.770 58.100 0.059 0.000 1.100 262 Y CB 1.621 40.122 38.460 0.068 0.000 1.281 262 Y HN 0.342 nan 8.280 nan 0.000 0.488 263 V N 2.141 122.201 119.914 0.242 0.000 2.599 263 V HA -0.162 3.956 4.120 -0.003 0.000 0.300 263 V C -0.332 175.873 176.094 0.184 0.000 1.034 263 V CA -0.049 62.351 62.300 0.167 0.000 1.115 263 V CB -0.366 31.522 31.823 0.108 0.000 0.934 263 V HN 0.674 nan 8.190 nan 0.000 0.485 264 Y N 6.414 126.738 120.300 0.039 0.000 2.377 264 Y HA 0.352 4.900 4.550 -0.003 0.000 0.330 264 Y C 0.256 176.152 175.900 -0.007 0.000 1.108 264 Y CA -0.590 57.521 58.100 0.019 0.000 1.308 264 Y CB 0.755 39.220 38.460 0.008 0.000 1.216 264 Y HN 0.477 nan 8.280 nan 0.000 0.518 265 M N 9.183 128.403 119.600 -0.634 0.000 2.027 265 M HA 0.238 4.716 4.480 -0.003 0.000 0.329 265 M C -2.136 173.658 176.300 -0.843 0.000 0.971 265 M CA -2.602 52.356 55.300 -0.570 0.000 0.933 265 M CB 0.720 33.148 32.600 -0.286 0.000 1.392 265 M HN 0.504 nan 8.290 nan 0.000 0.394 266 P HA -0.075 nan 4.420 nan 0.000 0.221 266 P C 0.686 177.797 177.300 -0.316 0.000 1.145 266 P CA 1.252 64.008 63.100 -0.573 0.000 0.795 266 P CB 0.326 31.847 31.700 -0.298 0.000 0.775 267 N N -0.994 117.504 118.700 -0.338 0.000 2.268 267 N HA 0.112 4.850 4.740 -0.003 0.000 0.204 267 N C 1.208 176.654 175.510 -0.107 0.000 1.124 267 N CA 0.851 53.762 53.050 -0.233 0.000 0.838 267 N CB 0.279 38.490 38.487 -0.460 0.000 0.994 267 N HN 0.079 nan 8.380 nan 0.000 0.489 268 G N 1.228 109.948 108.800 -0.134 0.000 2.564 268 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.273 268 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.273 268 G C -0.050 174.820 174.900 -0.050 0.000 1.242 268 G CA 0.274 45.331 45.100 -0.072 0.000 0.951 268 G HN 0.492 nan 8.290 nan 0.000 0.564 269 S N -0.667 115.021 115.700 -0.021 0.000 2.617 269 S HA 0.579 5.047 4.470 -0.003 0.000 0.283 269 S C 1.267 175.875 174.600 0.014 0.000 1.189 269 S CA 0.246 58.436 58.200 -0.017 0.000 1.036 269 S CB 1.862 65.046 63.200 -0.026 0.000 1.014 269 S HN 1.847 nan 8.310 nan 0.000 0.522 270 L N 2.278 123.509 121.223 0.013 0.000 2.127 270 L HA 0.029 4.368 4.340 -0.003 0.000 0.211 270 L C 1.989 178.878 176.870 0.033 0.000 1.089 270 L CA 1.654 56.512 54.840 0.031 0.000 0.757 270 L CB -1.200 40.870 42.059 0.019 0.000 0.899 270 L HN 0.891 nan 8.230 nan 0.000 0.434 271 L N -0.358 120.880 121.223 0.025 0.000 1.970 271 L HA -0.243 4.096 4.340 -0.003 0.000 0.212 271 L C 2.040 178.933 176.870 0.039 0.000 1.071 271 L CA 2.242 57.105 54.840 0.037 0.000 0.751 271 L CB -0.895 41.184 42.059 0.033 0.000 0.889 271 L HN 0.325 nan 8.230 nan 0.000 0.432 272 D N -0.977 119.443 120.400 0.033 0.000 2.224 272 D HA -0.101 4.537 4.640 -0.003 0.000 0.205 272 D C 2.203 178.531 176.300 0.047 0.000 0.965 272 D CA 0.610 54.633 54.000 0.037 0.000 0.852 272 D CB -0.099 40.720 40.800 0.031 0.000 0.947 272 D HN 0.331 nan 8.370 nan 0.000 0.494 273 R N 0.298 120.832 120.500 0.056 0.000 2.119 273 R HA 0.111 4.449 4.340 -0.003 0.000 0.222 273 R C 2.462 178.789 176.300 0.045 0.000 1.088 273 R CA 0.082 56.223 56.100 0.068 0.000 0.984 273 R CB -0.622 29.744 30.300 0.110 0.000 0.884 273 R HN 0.286 nan 8.270 nan 0.000 0.447 274 L N 1.019 122.267 121.223 0.041 0.000 2.156 274 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 274 L C 2.224 179.117 176.870 0.038 0.000 1.095 274 L CA 1.503 56.365 54.840 0.037 0.000 0.770 274 L CB -0.349 41.733 42.059 0.039 0.000 0.914 274 L HN 0.201 nan 8.230 nan 0.000 0.439 275 S N -2.138 113.585 115.700 0.039 0.000 2.558 275 S HA -0.071 4.397 4.470 -0.003 0.000 0.217 275 S C 1.138 175.758 174.600 0.035 0.000 0.975 275 S CA 0.165 58.387 58.200 0.037 0.000 0.912 275 S CB -0.457 62.766 63.200 0.038 0.000 0.776 275 S HN 0.468 nan 8.310 nan 0.000 0.526 276 C N 1.012 120.334 119.300 0.037 0.000 4.365 276 C HA -0.131 4.327 4.460 -0.003 0.000 0.299 276 C C 0.364 175.376 174.990 0.036 0.000 1.409 276 C CA -0.232 58.808 59.018 0.037 0.000 2.007 276 C CB -3.171 24.588 27.740 0.031 0.000 1.264 276 C HN 0.817 nan 8.230 nan 0.000 0.777 277 L N 2.031 123.277 121.223 0.037 0.000 2.578 277 L HA 0.222 4.561 4.340 -0.003 0.000 0.279 277 L C 1.095 177.987 176.870 0.036 0.000 1.227 277 L CA 1.596 56.457 54.840 0.035 0.000 0.900 277 L CB 0.084 42.163 42.059 0.034 0.000 1.144 277 L HN 0.497 nan 8.230 nan 0.000 0.496 278 D N 3.604 124.023 120.400 0.032 0.000 3.076 278 D HA -0.201 4.438 4.640 -0.003 0.000 0.218 278 D C 0.949 177.269 176.300 0.033 0.000 1.156 278 D CA 1.233 55.252 54.000 0.032 0.000 0.921 278 D CB -1.329 39.491 40.800 0.034 0.000 1.113 278 D HN 1.288 nan 8.370 nan 0.000 0.418 279 G N -0.224 108.595 108.800 0.032 0.000 2.137 279 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.237 279 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.237 279 G C 0.476 175.399 174.900 0.037 0.000 1.002 279 G CA 1.083 46.201 45.100 0.031 0.000 0.702 279 G HN 0.936 nan 8.290 nan 0.000 0.515 280 T N -0.150 114.431 114.554 0.045 0.000 2.898 280 T HA 0.562 4.910 4.350 -0.003 0.000 0.301 280 T C -1.544 173.185 174.700 0.049 0.000 1.049 280 T CA -0.797 61.337 62.100 0.058 0.000 1.095 280 T CB 1.769 70.683 68.868 0.077 0.000 0.976 280 T HN 0.221 nan 8.240 nan 0.000 0.539 281 P HA 0.307 nan 4.420 nan 0.000 0.271 281 P C -2.564 174.740 177.300 0.006 0.000 1.218 281 P CA -1.403 61.712 63.100 0.026 0.000 0.780 281 P CB -0.773 30.941 31.700 0.024 0.000 0.901 282 P HA 0.169 nan 4.420 nan 0.000 0.269 282 P C -0.254 177.017 177.300 -0.049 0.000 1.215 282 P CA 0.026 63.121 63.100 -0.008 0.000 0.780 282 P CB 0.382 32.086 31.700 0.005 0.000 0.898 283 L N 1.310 122.496 121.223 -0.062 0.000 2.349 283 L HA 0.226 4.564 4.340 -0.003 0.000 0.275 283 L C 1.108 177.947 176.870 -0.051 0.000 1.115 283 L CA -0.387 54.374 54.840 -0.130 0.000 0.820 283 L CB 0.639 42.619 42.059 -0.132 0.000 1.135 283 L HN 0.485 nan 8.230 nan 0.000 0.445 284 S N 1.916 117.578 115.700 -0.063 0.000 2.614 284 S HA 0.016 4.484 4.470 -0.003 0.000 0.265 284 S C 0.857 175.521 174.600 0.107 0.000 1.303 284 S CA -0.698 57.529 58.200 0.044 0.000 1.000 284 S CB 0.836 64.064 63.200 0.047 0.000 0.935 284 S HN 0.866 nan 8.310 nan 0.000 0.551 285 W N 1.547 122.850 121.300 0.005 0.000 2.358 285 W HA -0.246 4.412 4.660 -0.003 0.000 0.303 285 W C 1.964 178.502 176.519 0.032 0.000 1.208 285 W CA 2.060 59.413 57.345 0.014 0.000 1.274 285 W CB -0.728 28.746 29.460 0.023 0.000 1.138 285 W HN 1.085 nan 8.180 nan 0.000 0.515 286 H N 0.354 119.382 119.070 -0.070 0.000 2.319 286 H HA -0.261 4.294 4.556 -0.002 0.000 0.297 286 H C 2.184 177.380 175.328 -0.220 0.000 1.097 286 H CA 3.134 59.088 56.048 -0.157 0.000 1.285 286 H CB -0.506 29.236 29.762 -0.032 0.000 1.368 286 H HN 0.026 nan 8.280 nan 0.000 0.495 287 M N 0.108 119.607 119.600 -0.169 0.000 2.236 287 M HA 0.009 4.487 4.480 -0.003 0.000 0.266 287 M C 2.176 178.315 176.300 -0.267 0.000 1.070 287 M CA 1.265 56.430 55.300 -0.225 0.000 1.137 287 M CB -0.178 32.295 32.600 -0.212 0.000 1.378 287 M HN 0.172 nan 8.290 nan 0.000 0.426 288 R N -1.440 118.885 120.500 -0.292 0.000 2.103 288 R HA -0.199 4.139 4.340 -0.003 0.000 0.242 288 R C 2.257 178.275 176.300 -0.470 0.000 1.142 288 R CA 1.791 57.691 56.100 -0.333 0.000 0.960 288 R CB -0.976 29.146 30.300 -0.297 0.000 0.858 288 R HN 0.402 nan 8.270 nan 0.000 0.439 289 C N 0.423 119.310 119.300 -0.688 0.000 2.440 289 C HA -0.064 4.394 4.460 -0.003 0.000 0.278 289 C C 2.571 177.364 174.990 -0.328 0.000 1.295 289 C CA 0.472 59.141 59.018 -0.582 0.000 1.738 289 C CB -0.593 26.760 27.740 -0.645 0.000 1.987 289 C HN 0.498 nan 8.230 nan 0.000 0.492 290 K N 0.877 121.090 120.400 -0.312 0.000 2.097 290 K HA -0.067 4.251 4.320 -0.003 0.000 0.205 290 K C 1.810 178.344 176.600 -0.110 0.000 1.050 290 K CA 1.351 57.520 56.287 -0.196 0.000 0.938 290 K CB -0.214 32.167 32.500 -0.199 0.000 0.718 290 K HN 0.438 nan 8.250 nan 0.000 0.442 291 I N 1.371 121.875 120.570 -0.110 0.000 2.179 291 I HA -0.249 3.919 4.170 -0.003 0.000 0.242 291 I C 2.546 178.660 176.117 -0.004 0.000 1.088 291 I CA 1.195 62.470 61.300 -0.041 0.000 1.357 291 I CB -0.345 37.635 38.000 -0.035 0.000 1.051 291 I HN 0.255 nan 8.210 nan 0.000 0.409 292 A N 0.219 123.018 122.820 -0.036 0.000 1.883 292 A HA -0.293 4.026 4.320 -0.003 0.000 0.217 292 A C 2.261 179.933 177.584 0.146 0.000 1.186 292 A CA 1.856 53.932 52.037 0.065 0.000 0.624 292 A CB -0.717 18.255 19.000 -0.048 0.000 0.822 292 A HN 0.477 nan 8.150 nan 0.000 0.444 293 Q N -0.944 118.874 119.800 0.031 0.000 2.046 293 Q HA -0.074 4.264 4.340 -0.003 0.000 0.200 293 Q C 2.278 178.287 176.000 0.015 0.000 0.975 293 Q CA 1.141 56.958 55.803 0.022 0.000 0.836 293 Q CB -0.507 28.217 28.738 -0.022 0.000 0.896 293 Q HN 0.687 nan 8.270 nan 0.000 0.428 294 G N 0.883 109.688 108.800 0.007 0.000 2.476 294 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.218 294 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.218 294 G C 1.474 176.379 174.900 0.007 0.000 1.164 294 G CA 1.072 46.180 45.100 0.013 0.000 0.768 294 G HN 0.437 nan 8.290 nan 0.000 0.560 295 A N 0.963 123.796 122.820 0.022 0.000 1.897 295 A HA 0.392 4.710 4.320 -0.003 0.000 0.215 295 A C 2.833 180.265 177.584 -0.252 0.000 1.181 295 A CA 1.999 54.016 52.037 -0.034 0.000 0.620 295 A CB -0.770 18.312 19.000 0.138 0.000 0.821 295 A HN 0.823 nan 8.150 nan 0.000 0.443 296 A N 0.780 123.442 122.820 -0.264 0.000 1.892 296 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 296 A C 1.844 179.273 177.584 -0.259 0.000 1.188 296 A CA 2.027 53.807 52.037 -0.428 0.000 0.631 296 A CB -0.736 18.170 19.000 -0.156 0.000 0.822 296 A HN 0.537 nan 8.150 nan 0.000 0.447 297 N N 0.073 118.701 118.700 -0.120 0.000 2.289 297 N HA -0.090 4.648 4.740 -0.003 0.000 0.184 297 N C 1.686 177.102 175.510 -0.156 0.000 1.016 297 N CA 1.392 54.404 53.050 -0.063 0.000 0.872 297 N CB -0.665 37.861 38.487 0.066 0.000 0.973 297 N HN 0.513 nan 8.380 nan 0.000 0.433 298 G N 0.410 109.117 108.800 -0.155 0.000 2.426 298 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.214 298 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.214 298 G C 1.577 176.365 174.900 -0.186 0.000 1.156 298 G CA 0.061 45.060 45.100 -0.169 0.000 0.802 298 G HN 0.249 nan 8.290 nan 0.000 0.534 299 I N 1.037 121.432 120.570 -0.292 0.000 2.439 299 I HA -0.122 4.046 4.170 -0.003 0.000 0.251 299 I C 2.529 178.374 176.117 -0.452 0.000 1.139 299 I CA 1.042 62.089 61.300 -0.422 0.000 1.438 299 I CB -0.175 37.481 38.000 -0.573 0.000 1.085 299 I HN 0.161 nan 8.210 nan 0.000 0.427 300 N N 1.519 120.041 118.700 -0.297 0.000 2.069 300 N HA -0.288 4.451 4.740 -0.003 0.000 0.191 300 N C 1.901 177.335 175.510 -0.126 0.000 1.031 300 N CA 1.673 54.619 53.050 -0.174 0.000 0.852 300 N CB -0.407 38.012 38.487 -0.113 0.000 1.018 300 N HN 0.289 nan 8.380 nan 0.000 0.423 301 F N 0.757 120.519 119.950 -0.312 0.000 2.126 301 F HA -0.067 4.458 4.527 -0.003 0.000 0.299 301 F C 1.925 177.617 175.800 -0.180 0.000 1.096 301 F CA 1.229 59.048 58.000 -0.300 0.000 1.255 301 F CB -0.258 38.392 39.000 -0.583 0.000 0.997 301 F HN 0.089 nan 8.300 nan 0.000 0.479 302 L N -0.555 120.678 121.223 0.017 0.000 2.012 302 L HA -0.295 4.043 4.340 -0.003 0.000 0.210 302 L C 2.492 179.394 176.870 0.053 0.000 1.073 302 L CA 1.962 56.829 54.840 0.046 0.000 0.748 302 L CB -1.023 41.105 42.059 0.114 0.000 0.891 302 L HN 0.256 nan 8.230 nan 0.000 0.431 303 H N -0.921 118.106 119.070 -0.071 0.000 2.389 303 H HA -0.132 4.422 4.556 -0.003 0.000 0.299 303 H C 2.171 177.377 175.328 -0.204 0.000 1.081 303 H CA 0.868 56.864 56.048 -0.086 0.000 1.345 303 H CB 0.254 29.982 29.762 -0.057 0.000 1.393 303 H HN 0.381 nan 8.280 nan 0.000 0.520 304 E N 0.679 120.780 120.200 -0.164 0.000 2.110 304 E HA -0.111 4.238 4.350 -0.003 0.000 0.193 304 E C 0.912 177.133 176.600 -0.633 0.000 0.988 304 E CA 0.653 56.858 56.400 -0.326 0.000 0.804 304 E CB 0.101 29.615 29.700 -0.310 0.000 0.745 304 E HN 0.464 nan 8.360 nan 0.000 0.458 305 N N 0.769 119.110 118.700 -0.598 0.000 2.346 305 N HA -0.017 4.722 4.740 -0.003 0.000 0.225 305 N C -0.874 174.471 175.510 -0.276 0.000 1.144 305 N CA 0.084 52.805 53.050 -0.548 0.000 0.837 305 N CB 0.309 38.534 38.487 -0.437 0.000 1.069 305 N HN 0.260 nan 8.380 nan 0.000 0.487 306 H N -1.118 117.961 119.070 0.016 0.000 2.713 306 H HA -0.167 4.388 4.556 -0.003 0.000 0.311 306 H C -0.621 174.664 175.328 -0.073 0.000 1.175 306 H CA 0.845 56.878 56.048 -0.025 0.000 1.143 306 H CB -2.385 27.330 29.762 -0.079 0.000 1.434 306 H HN 0.520 nan 8.280 nan 0.000 0.418 307 H N -0.447 118.669 119.070 0.077 0.000 2.524 307 H HA 0.652 5.206 4.556 -0.003 0.000 0.353 307 H C 0.516 175.962 175.328 0.197 0.000 1.136 307 H CA -0.570 55.547 56.048 0.115 0.000 1.193 307 H CB 1.408 31.232 29.762 0.103 0.000 1.558 307 H HN 0.165 nan 8.280 nan 0.000 0.515 308 I N 2.542 123.268 120.570 0.260 0.000 2.418 308 I HA 0.080 4.249 4.170 -0.003 0.000 0.287 308 I C 1.107 177.374 176.117 0.250 0.000 1.008 308 I CA -0.482 60.974 61.300 0.260 0.000 1.104 308 I CB 1.603 39.683 38.000 0.134 0.000 1.264 308 I HN 0.749 nan 8.210 nan 0.000 0.438 309 H N 6.971 126.153 119.070 0.185 0.000 2.299 309 H HA -0.008 4.546 4.556 -0.003 0.000 0.302 309 H C 0.895 176.265 175.328 0.070 0.000 1.078 309 H CA 2.030 58.146 56.048 0.114 0.000 1.323 309 H CB 0.455 30.233 29.762 0.027 0.000 1.381 309 H HN 0.602 nan 8.280 nan 0.000 0.498 310 R N -0.721 119.914 120.500 0.224 0.000 3.728 310 R HA -0.159 4.180 4.340 -0.003 0.000 0.478 310 R C -0.550 175.850 176.300 0.167 0.000 0.932 310 R CA 1.074 57.261 56.100 0.146 0.000 1.317 310 R CB -1.550 28.789 30.300 0.065 0.000 1.987 310 R HN 0.354 nan 8.270 nan 0.000 0.509 311 D N 0.170 120.768 120.400 0.329 0.000 3.118 311 D HA 0.167 4.805 4.640 -0.003 0.000 0.352 311 D C -0.514 175.835 176.300 0.081 0.000 1.498 311 D CA -0.278 53.841 54.000 0.198 0.000 0.759 311 D CB 0.298 41.174 40.800 0.127 0.000 1.251 311 D HN 0.008 nan 8.370 nan 0.000 0.504 312 I N 2.604 123.158 120.570 -0.027 0.000 2.587 312 I HA 0.122 4.290 4.170 -0.003 0.000 0.284 312 I C 0.700 176.648 176.117 -0.282 0.000 1.134 312 I CA 0.679 61.834 61.300 -0.242 0.000 1.410 312 I CB -0.270 37.660 38.000 -0.116 0.000 1.392 312 I HN 0.222 nan 8.210 nan 0.000 0.545 313 K N 2.470 122.635 120.400 -0.392 0.000 2.597 313 K HA 0.296 4.614 4.320 -0.003 0.000 0.282 313 K C 0.412 176.829 176.600 -0.306 0.000 0.975 313 K CA -0.550 55.332 56.287 -0.674 0.000 0.867 313 K CB 0.894 32.615 32.500 -1.298 0.000 1.465 313 K HN 0.274 nan 8.250 nan 0.000 0.417 314 S N 0.165 115.776 115.700 -0.148 0.000 2.419 314 S HA -0.186 4.282 4.470 -0.003 0.000 0.235 314 S C 1.925 176.490 174.600 -0.058 0.000 1.019 314 S CA 1.094 59.273 58.200 -0.035 0.000 0.982 314 S CB -0.546 62.686 63.200 0.053 0.000 0.789 314 S HN 0.675 nan 8.310 nan 0.000 0.490 315 A N 2.048 124.815 122.820 -0.088 0.000 2.067 315 A HA 0.065 4.383 4.320 -0.003 0.000 0.219 315 A C 1.762 179.287 177.584 -0.098 0.000 1.158 315 A CA 1.178 53.172 52.037 -0.071 0.000 0.661 315 A CB -0.449 18.516 19.000 -0.059 0.000 0.801 315 A HN 0.552 nan 8.150 nan 0.000 0.452 316 N N -0.493 118.121 118.700 -0.143 0.000 2.251 316 N HA 0.271 5.009 4.740 -0.003 0.000 0.217 316 N C -0.673 174.733 175.510 -0.173 0.000 1.124 316 N CA 0.180 53.133 53.050 -0.162 0.000 0.843 316 N CB 0.387 38.765 38.487 -0.183 0.000 1.024 316 N HN 0.417 nan 8.380 nan 0.000 0.501 317 I N 1.499 121.996 120.570 -0.121 0.000 2.390 317 I HA 0.271 4.439 4.170 -0.003 0.000 0.283 317 I C -0.166 175.914 176.117 -0.062 0.000 1.016 317 I CA -0.445 60.802 61.300 -0.088 0.000 1.151 317 I CB 1.326 39.297 38.000 -0.049 0.000 1.293 317 I HN -0.280 nan 8.210 nan 0.000 0.458 318 L N 6.602 127.783 121.223 -0.070 0.000 2.416 318 L HA 0.613 4.951 4.340 -0.003 0.000 0.262 318 L C -0.579 176.254 176.870 -0.061 0.000 1.093 318 L CA -0.872 53.924 54.840 -0.072 0.000 0.801 318 L CB 1.336 43.338 42.059 -0.095 0.000 1.191 318 L HN 0.420 nan 8.230 nan 0.000 0.459 319 L N 0.917 122.084 121.223 -0.093 0.000 2.439 319 L HA 0.346 4.684 4.340 -0.003 0.000 0.270 319 L C -0.981 175.743 176.870 -0.243 0.000 0.972 319 L CA -0.875 53.900 54.840 -0.108 0.000 0.836 319 L CB 1.883 43.936 42.059 -0.010 0.000 1.255 319 L HN 0.589 nan 8.230 nan 0.000 0.404 320 D N 0.571 120.829 120.400 -0.238 0.000 2.511 320 D HA 0.075 4.714 4.640 -0.003 0.000 0.276 320 D C 1.006 177.063 176.300 -0.405 0.000 1.220 320 D CA -0.482 53.347 54.000 -0.285 0.000 1.077 320 D CB 0.520 41.213 40.800 -0.179 0.000 1.126 320 D HN 0.670 nan 8.370 nan 0.000 0.583 321 E N -0.883 119.134 120.200 -0.305 0.000 2.233 321 E HA -0.225 4.123 4.350 -0.003 0.000 0.199 321 E C 1.384 177.826 176.600 -0.264 0.000 1.004 321 E CA 1.709 57.936 56.400 -0.287 0.000 0.819 321 E CB -0.456 29.159 29.700 -0.141 0.000 0.738 321 E HN 0.403 nan 8.360 nan 0.000 0.478 322 A N -0.210 122.510 122.820 -0.167 0.000 2.345 322 A HA 0.318 4.636 4.320 -0.003 0.000 0.225 322 A C 0.140 177.795 177.584 0.118 0.000 1.243 322 A CA -0.225 51.807 52.037 -0.008 0.000 0.875 322 A CB -0.593 18.412 19.000 0.008 0.000 0.929 322 A HN 0.343 nan 8.150 nan 0.000 0.502 323 F N -0.592 119.337 119.950 -0.036 0.000 3.093 323 F HA -0.197 4.329 4.527 -0.002 0.000 0.287 323 F C 0.629 176.400 175.800 -0.048 0.000 0.882 323 F CA 0.820 58.795 58.000 -0.042 0.000 1.063 323 F CB -2.530 36.449 39.000 -0.035 0.000 1.097 323 F HN 0.110 nan 8.300 nan 0.000 0.604 324 T N 0.934 115.513 114.554 0.042 0.000 2.870 324 T HA 0.533 4.881 4.350 -0.003 0.000 0.300 324 T C 0.629 175.331 174.700 0.004 0.000 0.989 324 T CA 0.234 62.341 62.100 0.012 0.000 1.139 324 T CB 0.998 69.854 68.868 -0.020 0.000 0.920 324 T HN 0.500 nan 8.240 nan 0.000 0.537 325 A N 3.728 126.555 122.820 0.012 0.000 2.354 325 A HA 0.607 4.925 4.320 -0.003 0.000 0.269 325 A C 0.182 177.765 177.584 -0.001 0.000 1.109 325 A CA -0.407 51.635 52.037 0.008 0.000 0.800 325 A CB 0.307 19.318 19.000 0.018 0.000 1.045 325 A HN 0.684 nan 8.150 nan 0.000 0.489 326 K N 2.387 122.779 120.400 -0.013 0.000 2.640 326 K HA 0.372 4.690 4.320 -0.003 0.000 0.245 326 K C -0.821 175.765 176.600 -0.023 0.000 0.962 326 K CA -0.280 56.006 56.287 -0.002 0.000 0.896 326 K CB 0.890 33.382 32.500 -0.013 0.000 1.147 326 K HN 0.614 nan 8.250 nan 0.000 0.445 327 I N 3.071 123.634 120.570 -0.013 0.000 2.618 327 I HA 0.064 4.232 4.170 -0.003 0.000 0.284 327 I C 0.825 176.827 176.117 -0.192 0.000 1.146 327 I CA 0.472 61.695 61.300 -0.129 0.000 1.425 327 I CB 0.337 38.249 38.000 -0.146 0.000 1.383 327 I HN 0.710 nan 8.210 nan 0.000 0.562 328 S N 4.148 119.649 115.700 -0.331 0.000 2.810 328 S HA 0.420 4.889 4.470 -0.003 0.000 0.315 328 S C -0.414 173.924 174.600 -0.435 0.000 1.138 328 S CA -0.784 57.207 58.200 -0.348 0.000 0.889 328 S CB 1.989 65.065 63.200 -0.206 0.000 1.236 328 S HN 0.675 nan 8.310 nan 0.000 0.548 329 D N -0.192 120.032 120.400 -0.294 0.000 3.205 329 D HA -0.163 4.475 4.640 -0.003 0.000 0.227 329 D C -0.682 175.412 176.300 -0.343 0.000 1.171 329 D CA 0.317 54.201 54.000 -0.193 0.000 0.929 329 D CB -1.279 39.456 40.800 -0.108 0.000 0.900 329 D HN 0.529 nan 8.370 nan 0.000 0.404 330 F N 0.099 120.003 119.950 -0.076 0.000 2.731 330 F HA 0.269 4.794 4.527 -0.003 0.000 0.304 330 F C 2.404 178.095 175.800 -0.182 0.000 1.133 330 F CA 0.236 58.128 58.000 -0.179 0.000 1.380 330 F CB 0.262 39.224 39.000 -0.063 0.000 1.079 330 F HN 0.354 nan 8.300 nan 0.000 0.550 331 G N 0.569 109.336 108.800 -0.056 0.000 2.469 331 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.220 331 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.220 331 G C 1.478 176.268 174.900 -0.184 0.000 1.136 331 G CA 0.721 45.736 45.100 -0.143 0.000 0.759 331 G HN 0.413 nan 8.290 nan 0.000 0.562 332 L N 0.722 121.841 121.223 -0.173 0.000 2.607 332 L HA 0.385 4.724 4.340 -0.003 0.000 0.228 332 L C 1.558 178.376 176.870 -0.087 0.000 1.123 332 L CA -0.461 54.306 54.840 -0.122 0.000 0.890 332 L CB -0.046 41.964 42.059 -0.081 0.000 1.103 332 L HN 0.188 nan 8.230 nan 0.000 0.468 333 A N 1.112 123.885 122.820 -0.079 0.000 2.511 333 A HA 0.339 4.657 4.320 -0.003 0.000 0.242 333 A C 0.141 177.773 177.584 0.079 0.000 1.069 333 A CA 0.171 52.230 52.037 0.035 0.000 0.763 333 A CB 0.167 19.270 19.000 0.171 0.000 1.001 333 A HN 0.192 nan 8.150 nan 0.000 0.498 334 R N 1.488 122.039 120.500 0.086 0.000 2.439 334 R HA 0.461 4.799 4.340 -0.003 0.000 0.310 334 R C -0.431 175.820 176.300 -0.082 0.000 0.955 334 R CA -0.307 55.801 56.100 0.014 0.000 0.853 334 R CB 1.752 32.054 30.300 0.004 0.000 1.171 334 R HN 0.819 nan 8.270 nan 0.000 0.449 335 A N 2.870 125.564 122.820 -0.211 0.000 2.666 335 A HA 0.182 4.500 4.320 -0.003 0.000 0.301 335 A C 0.946 178.398 177.584 -0.221 0.000 1.470 335 A CA -0.111 51.650 52.037 -0.460 0.000 1.159 335 A CB -0.365 18.389 19.000 -0.410 0.000 1.116 335 A HN 0.776 nan 8.150 nan 0.000 0.548 336 S N 1.856 117.463 115.700 -0.154 0.000 2.596 336 S HA 0.672 5.140 4.470 -0.003 0.000 0.262 336 S C 0.101 174.657 174.600 -0.074 0.000 1.218 336 S CA -0.265 57.888 58.200 -0.078 0.000 0.998 336 S CB 0.958 64.134 63.200 -0.040 0.000 1.060 336 S HN 0.698 nan 8.310 nan 0.000 0.552 348 I N 3.698 124.285 120.570 0.029 0.000 2.452 348 I HA 0.222 4.391 4.170 -0.003 0.000 0.287 348 I C 0.669 176.811 176.117 0.042 0.000 1.079 348 I CA -0.540 60.778 61.300 0.030 0.000 1.387 348 I CB 0.875 38.889 38.000 0.023 0.000 1.404 348 I HN 0.272 nan 8.210 nan 0.000 0.522 349 V N 3.212 123.155 119.914 0.048 0.000 2.864 349 V HA 1.110 5.229 4.120 -0.003 0.000 0.314 349 V C 0.051 176.184 176.094 0.065 0.000 1.073 349 V CA -0.321 62.016 62.300 0.062 0.000 0.956 349 V CB 1.349 33.216 31.823 0.072 0.000 1.023 349 V HN 1.024 nan 8.190 nan 0.000 0.435 350 G N 1.318 110.163 108.800 0.074 0.000 2.369 350 G HA2 0.383 4.341 3.960 -0.003 0.000 0.307 350 G HA3 0.383 4.341 3.960 -0.003 0.000 0.307 350 G C -0.787 174.166 174.900 0.089 0.000 1.327 350 G CA -0.246 44.904 45.100 0.083 0.000 0.963 350 G HN 1.048 nan 8.290 nan 0.000 0.590 351 T N 1.104 115.724 114.554 0.110 0.000 2.767 351 T HA 0.523 4.871 4.350 -0.003 0.000 0.284 351 T C 1.628 176.446 174.700 0.196 0.000 0.973 351 T CA 0.370 62.557 62.100 0.145 0.000 0.996 351 T CB 1.489 70.444 68.868 0.144 0.000 0.927 351 T HN 0.625 nan 8.240 nan 0.000 0.456 352 T N 3.001 117.641 114.554 0.143 0.000 2.635 352 T HA -0.168 4.180 4.350 -0.003 0.000 0.267 352 T C 2.344 177.112 174.700 0.113 0.000 1.040 352 T CA 1.565 63.729 62.100 0.107 0.000 1.156 352 T CB -0.352 68.554 68.868 0.064 0.000 0.863 352 T HN 0.736 nan 8.240 nan 0.000 0.430 353 A N -0.167 122.716 122.820 0.106 0.000 2.125 353 A HA -0.039 4.279 4.320 -0.003 0.000 0.219 353 A C 1.648 179.158 177.584 -0.123 0.000 1.156 353 A CA 1.164 53.176 52.037 -0.041 0.000 0.671 353 A CB -0.704 18.210 19.000 -0.142 0.000 0.794 353 A HN 0.692 nan 8.150 nan 0.000 0.459 354 Y N -1.905 118.449 120.300 0.090 0.000 2.444 354 Y HA 0.385 4.933 4.550 -0.003 0.000 0.249 354 Y C 0.871 176.898 175.900 0.211 0.000 1.134 354 Y CA -0.308 57.869 58.100 0.129 0.000 1.261 354 Y CB 0.141 38.656 38.460 0.092 0.000 1.143 354 Y HN 0.106 nan 8.280 nan 0.000 0.523 355 M N 1.002 120.765 119.600 0.271 0.000 2.185 355 M HA 0.372 4.850 4.480 -0.003 0.000 0.357 355 M C 0.389 176.683 176.300 -0.010 0.000 1.260 355 M CA -0.478 54.917 55.300 0.158 0.000 1.124 355 M CB 0.779 33.433 32.600 0.091 0.000 1.600 355 M HN 0.175 nan 8.290 nan 0.000 0.467 356 A N 5.722 128.447 122.820 -0.159 0.000 2.445 356 A HA 0.271 4.590 4.320 -0.003 0.000 0.242 356 A C -1.738 175.607 177.584 -0.399 0.000 1.075 356 A CA -1.215 50.414 52.037 -0.680 0.000 0.777 356 A CB -0.421 18.340 19.000 -0.398 0.000 1.013 356 A HN 0.634 nan 8.150 nan 0.000 0.493 357 P HA -0.237 nan 4.420 nan 0.000 0.215 357 P C 1.350 178.576 177.300 -0.123 0.000 1.157 357 P CA 1.828 64.805 63.100 -0.205 0.000 0.874 357 P CB 0.030 31.631 31.700 -0.165 0.000 0.790 358 E N 0.339 120.469 120.200 -0.117 0.000 2.150 358 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 358 E C 1.907 178.479 176.600 -0.047 0.000 0.985 358 E CA 1.559 57.920 56.400 -0.064 0.000 0.814 358 E CB -1.204 28.466 29.700 -0.050 0.000 0.752 358 E HN 0.139 nan 8.360 nan 0.000 0.466 359 A N 1.713 124.501 122.820 -0.054 0.000 1.933 359 A HA -0.050 4.268 4.320 -0.003 0.000 0.218 359 A C 2.418 179.995 177.584 -0.012 0.000 1.175 359 A CA 1.148 53.173 52.037 -0.020 0.000 0.628 359 A CB -0.707 18.291 19.000 -0.004 0.000 0.814 359 A HN 0.268 nan 8.150 nan 0.000 0.444 360 L N -1.245 119.962 121.223 -0.027 0.000 2.465 360 L HA -0.011 4.328 4.340 -0.003 0.000 0.224 360 L C 2.073 178.936 176.870 -0.013 0.000 1.145 360 L CA 0.575 55.407 54.840 -0.015 0.000 0.834 360 L CB -0.105 41.939 42.059 -0.024 0.000 0.944 360 L HN 0.295 nan 8.230 nan 0.000 0.451 361 R N -0.596 119.893 120.500 -0.018 0.000 2.468 361 R HA 0.233 4.571 4.340 -0.003 0.000 0.280 361 R C 1.131 177.426 176.300 -0.008 0.000 0.963 361 R CA 0.566 56.659 56.100 -0.013 0.000 1.083 361 R CB 0.676 30.965 30.300 -0.018 0.000 1.200 361 R HN 0.308 nan 8.270 nan 0.000 0.541 362 G N 1.203 110.000 108.800 -0.004 0.000 2.175 362 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.244 362 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.244 362 G C -0.017 174.882 174.900 -0.002 0.000 0.982 362 G CA -0.264 44.836 45.100 0.000 0.000 0.641 362 G HN 0.377 nan 8.290 nan 0.000 0.527 363 E N -0.256 119.940 120.200 -0.007 0.000 2.398 363 E HA 0.493 4.842 4.350 -0.003 0.000 0.263 363 E C 0.077 176.675 176.600 -0.003 0.000 1.046 363 E CA 0.016 56.411 56.400 -0.008 0.000 0.908 363 E CB 0.768 30.460 29.700 -0.014 0.000 0.963 363 E HN 0.346 nan 8.360 nan 0.000 0.431 364 I N 2.547 123.115 120.570 -0.004 0.000 2.448 364 I HA 0.199 4.368 4.170 -0.003 0.000 0.281 364 I C -0.389 175.723 176.117 -0.008 0.000 1.027 364 I CA -0.150 61.150 61.300 0.000 0.000 1.111 364 I CB 1.891 39.891 38.000 0.001 0.000 1.236 364 I HN 0.358 nan 8.210 nan 0.000 0.452 365 T N 6.248 120.799 114.554 -0.005 0.000 3.012 365 T HA 0.373 4.721 4.350 -0.003 0.000 0.330 365 T C -2.319 172.364 174.700 -0.028 0.000 1.321 365 T CA -1.358 60.727 62.100 -0.025 0.000 1.067 365 T CB 2.054 70.906 68.868 -0.026 0.000 1.235 365 T HN 0.245 nan 8.240 nan 0.000 0.479 366 P HA -0.019 nan 4.420 nan 0.000 0.223 366 P C 0.847 178.102 177.300 -0.075 0.000 1.144 366 P CA 0.838 63.806 63.100 -0.220 0.000 0.783 366 P CB 0.107 31.396 31.700 -0.686 0.000 0.771 367 K N -0.349 120.032 120.400 -0.032 0.000 2.365 367 K HA 0.019 4.337 4.320 -0.003 0.000 0.199 367 K C 2.051 178.712 176.600 0.101 0.000 1.045 367 K CA 0.869 57.177 56.287 0.035 0.000 0.962 367 K CB -0.177 32.331 32.500 0.014 0.000 0.759 367 K HN 0.130 nan 8.250 nan 0.000 0.469 368 S N 1.320 117.076 115.700 0.093 0.000 2.414 368 S HA -0.077 4.391 4.470 -0.003 0.000 0.227 368 S C 1.186 175.908 174.600 0.204 0.000 1.022 368 S CA 0.931 59.205 58.200 0.125 0.000 0.958 368 S CB -0.072 63.173 63.200 0.075 0.000 0.797 368 S HN 0.250 nan 8.310 nan 0.000 0.493 369 D N 1.833 122.359 120.400 0.210 0.000 2.149 369 D HA -0.055 4.583 4.640 -0.003 0.000 0.198 369 D C 1.744 178.192 176.300 0.247 0.000 0.990 369 D CA 0.739 54.882 54.000 0.238 0.000 0.839 369 D CB -0.216 40.773 40.800 0.314 0.000 0.948 369 D HN 0.257 nan 8.370 nan 0.000 0.460 370 I N -0.137 120.587 120.570 0.257 0.000 2.315 370 I HA -0.236 3.932 4.170 -0.003 0.000 0.248 370 I C 2.213 178.492 176.117 0.269 0.000 1.117 370 I CA 0.850 62.300 61.300 0.251 0.000 1.404 370 I CB -1.155 36.966 38.000 0.202 0.000 1.071 370 I HN 0.088 nan 8.210 nan 0.000 0.419 371 Y N 1.761 122.147 120.300 0.144 0.000 2.200 371 Y HA -0.194 4.354 4.550 -0.002 0.000 0.290 371 Y C 2.841 178.821 175.900 0.133 0.000 1.137 371 Y CA 1.776 59.945 58.100 0.115 0.000 1.163 371 Y CB 0.024 38.539 38.460 0.092 0.000 0.988 371 Y HN 0.026 nan 8.280 nan 0.000 0.518 372 S N 0.127 116.046 115.700 0.364 0.000 2.382 372 S HA -0.212 4.256 4.470 -0.003 0.000 0.228 372 S C 1.767 176.528 174.600 0.268 0.000 1.027 372 S CA 1.443 59.843 58.200 0.333 0.000 0.991 372 S CB -0.742 62.638 63.200 0.301 0.000 0.823 372 S HN 0.618 nan 8.310 nan 0.000 0.469 373 F N 2.240 122.231 119.950 0.068 0.000 2.186 373 F HA -0.005 4.521 4.527 -0.003 0.000 0.299 373 F C 2.294 178.088 175.800 -0.010 0.000 1.090 373 F CA 0.978 58.989 58.000 0.018 0.000 1.307 373 F CB -0.605 38.394 39.000 -0.003 0.000 1.019 373 F HN 0.268 nan 8.300 nan 0.000 0.489 374 G N 0.054 108.806 108.800 -0.080 0.000 2.440 374 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.218 374 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.218 374 G C 1.658 176.399 174.900 -0.264 0.000 1.154 374 G CA 1.276 46.234 45.100 -0.235 0.000 0.767 374 G HN 0.322 nan 8.290 nan 0.000 0.552 375 V N 0.431 120.224 119.914 -0.203 0.000 2.343 375 V HA -0.163 3.955 4.120 -0.003 0.000 0.247 375 V C 3.025 179.058 176.094 -0.103 0.000 1.051 375 V CA 1.429 63.623 62.300 -0.178 0.000 1.036 375 V CB -0.413 31.294 31.823 -0.193 0.000 0.654 375 V HN 0.249 nan 8.190 nan 0.000 0.451 376 V N -0.100 119.798 119.914 -0.026 0.000 2.332 376 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 376 V C 2.287 178.262 176.094 -0.199 0.000 1.055 376 V CA 1.987 64.260 62.300 -0.046 0.000 1.038 376 V CB -0.542 31.247 31.823 -0.058 0.000 0.651 376 V HN 0.464 nan 8.190 nan 0.000 0.450 377 L N -0.955 120.046 121.223 -0.369 0.000 2.201 377 L HA -0.133 4.206 4.340 -0.003 0.000 0.212 377 L C 2.280 179.074 176.870 -0.128 0.000 1.105 377 L CA 1.136 55.789 54.840 -0.312 0.000 0.775 377 L CB -0.399 41.416 42.059 -0.407 0.000 0.913 377 L HN 0.326 nan 8.230 nan 0.000 0.440 378 L N -0.721 120.428 121.223 -0.125 0.000 2.109 378 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 378 L C 2.414 179.262 176.870 -0.038 0.000 1.086 378 L CA 1.030 55.832 54.840 -0.064 0.000 0.760 378 L CB -0.387 41.606 42.059 -0.110 0.000 0.910 378 L HN 0.270 nan 8.230 nan 0.000 0.437 379 E N 0.401 120.574 120.200 -0.044 0.000 2.110 379 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 379 E C 2.259 178.872 176.600 0.021 0.000 0.988 379 E CA 1.129 57.526 56.400 -0.006 0.000 0.804 379 E CB -0.029 29.683 29.700 0.020 0.000 0.745 379 E HN 0.482 nan 8.360 nan 0.000 0.458 380 I N 0.813 121.390 120.570 0.012 0.000 2.163 380 I HA -0.273 3.896 4.170 -0.003 0.000 0.240 380 I C 2.355 178.563 176.117 0.152 0.000 1.081 380 I CA 1.040 62.368 61.300 0.046 0.000 1.353 380 I CB -0.213 37.778 38.000 -0.016 0.000 1.054 380 I HN 0.086 nan 8.210 nan 0.000 0.407 381 I N 0.586 121.262 120.570 0.177 0.000 2.163 381 I HA -0.325 3.844 4.170 -0.003 0.000 0.243 381 I C 2.559 178.749 176.117 0.121 0.000 1.085 381 I CA 2.263 63.689 61.300 0.211 0.000 1.347 381 I CB -0.504 37.593 38.000 0.161 0.000 1.044 381 I HN 0.423 nan 8.210 nan 0.000 0.408 382 T N -2.948 111.655 114.554 0.082 0.000 3.014 382 T HA 0.270 4.619 4.350 -0.003 0.000 0.250 382 T C 1.639 176.381 174.700 0.070 0.000 1.060 382 T CA 0.440 62.585 62.100 0.076 0.000 1.040 382 T CB 0.500 69.398 68.868 0.050 0.000 0.971 382 T HN 0.498 nan 8.240 nan 0.000 0.497 383 G N 1.636 110.473 108.800 0.061 0.000 2.180 383 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.263 383 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.263 383 G C -0.036 174.891 174.900 0.045 0.000 0.989 383 G CA 0.618 45.749 45.100 0.052 0.000 0.692 383 G HN 0.657 nan 8.290 nan 0.000 0.526 384 L N 1.470 122.716 121.223 0.038 0.000 2.357 384 L HA 0.454 4.792 4.340 -0.003 0.000 0.273 384 L C -1.341 175.536 176.870 0.013 0.000 1.080 384 L CA -2.275 52.583 54.840 0.030 0.000 0.803 384 L CB 1.104 43.179 42.059 0.027 0.000 1.174 384 L HN -0.061 nan 8.230 nan 0.000 0.443 385 P HA 0.050 nan 4.420 nan 0.000 0.272 385 P C 0.054 177.331 177.300 -0.040 0.000 1.223 385 P CA -0.311 62.796 63.100 0.012 0.000 0.784 385 P CB 1.065 32.781 31.700 0.027 0.000 0.923 386 A N 2.559 125.331 122.820 -0.080 0.000 1.978 386 A HA -0.036 4.282 4.320 -0.003 0.000 0.220 386 A C 1.042 178.521 177.584 -0.175 0.000 1.170 386 A CA 1.580 53.471 52.037 -0.243 0.000 0.636 386 A CB -0.539 18.107 19.000 -0.590 0.000 0.810 386 A HN 0.470 nan 8.150 nan 0.000 0.448 387 V N -0.093 119.770 119.914 -0.086 0.000 2.709 387 V HA 0.621 4.739 4.120 -0.003 0.000 0.308 387 V C -2.302 173.778 176.094 -0.024 0.000 1.062 387 V CA -0.733 61.535 62.300 -0.054 0.000 0.901 387 V CB 2.135 33.935 31.823 -0.039 0.000 1.003 387 V HN 0.339 nan 8.190 nan 0.000 0.425 388 D N 3.374 123.759 120.400 -0.025 0.000 2.763 388 D HA 0.255 4.893 4.640 -0.003 0.000 0.235 388 D C 0.632 176.901 176.300 -0.051 0.000 1.334 388 D CA 0.090 54.084 54.000 -0.010 0.000 0.950 388 D CB 2.177 42.994 40.800 0.028 0.000 1.433 388 D HN 0.794 nan 8.370 nan 0.000 0.580 389 E N 2.329 122.444 120.200 -0.142 0.000 2.274 389 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 389 E C 0.205 176.601 176.600 -0.340 0.000 0.996 389 E CA 0.789 57.031 56.400 -0.263 0.000 0.840 389 E CB -0.058 29.434 29.700 -0.346 0.000 0.772 389 E HN 0.451 nan 8.360 nan 0.000 0.491 390 H N 0.564 119.640 119.070 0.009 0.000 2.519 390 H HA 0.294 4.848 4.556 -0.003 0.000 0.289 390 H C -0.045 175.290 175.328 0.012 0.000 1.040 390 H CA -0.082 55.972 56.048 0.010 0.000 1.165 390 H CB 0.136 29.904 29.762 0.010 0.000 1.462 390 H HN 0.067 nan 8.280 nan 0.000 0.555 391 R N 1.577 122.119 120.500 0.071 0.000 2.637 391 R HA 0.222 4.560 4.340 -0.003 0.000 0.291 391 R C -0.969 175.355 176.300 0.040 0.000 0.963 391 R CA -0.688 55.450 56.100 0.063 0.000 0.901 391 R CB 1.744 32.079 30.300 0.059 0.000 1.160 391 R HN 0.007 nan 8.270 nan 0.000 0.457 392 E N 5.086 125.315 120.200 0.048 0.000 2.092 392 E HA 0.344 4.693 4.350 -0.003 0.000 0.271 392 E C -2.280 174.358 176.600 0.062 0.000 0.919 392 E CA -2.161 54.264 56.400 0.042 0.000 0.760 392 E CB 1.163 30.886 29.700 0.037 0.000 1.106 392 E HN 0.360 nan 8.360 nan 0.000 0.408 393 P HA 0.173 nan 4.420 nan 0.000 0.281 393 P C 0.018 177.318 177.300 0.000 0.000 1.249 393 P CA -0.329 62.779 63.100 0.014 0.000 0.810 393 P CB 1.334 33.034 31.700 -0.001 0.000 1.008 394 Q N 0.147 119.941 119.800 -0.010 0.000 2.170 394 Q HA -0.008 4.330 4.340 -0.003 0.000 0.203 394 Q C 0.357 176.334 176.000 -0.039 0.000 0.976 394 Q CA 1.010 56.799 55.803 -0.024 0.000 0.858 394 Q CB -0.092 28.627 28.738 -0.031 0.000 0.907 394 Q HN 0.456 nan 8.270 nan 0.000 0.433 395 L N 1.238 122.434 121.223 -0.045 0.000 2.282 395 L HA 0.078 4.416 4.340 -0.003 0.000 0.288 395 L C 0.889 177.703 176.870 -0.093 0.000 1.033 395 L CA -0.522 54.276 54.840 -0.070 0.000 0.807 395 L CB 1.165 43.191 42.059 -0.055 0.000 1.209 395 L HN 0.104 nan 8.230 nan 0.000 0.423 396 L N 4.559 125.703 121.223 -0.131 0.000 2.043 396 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 396 L C 2.155 178.925 176.870 -0.166 0.000 1.075 396 L CA 2.129 56.873 54.840 -0.160 0.000 0.752 396 L CB -0.458 41.493 42.059 -0.181 0.000 0.891 396 L HN 0.746 nan 8.230 nan 0.000 0.432 397 L N -2.889 118.240 121.223 -0.156 0.000 2.189 397 L HA -0.152 4.186 4.340 -0.003 0.000 0.214 397 L C 1.740 178.555 176.870 -0.091 0.000 1.097 397 L CA 1.882 56.640 54.840 -0.137 0.000 0.764 397 L CB -1.539 40.457 42.059 -0.105 0.000 0.900 397 L HN 0.151 nan 8.230 nan 0.000 0.436 398 D N 0.696 121.052 120.400 -0.073 0.000 2.348 398 D HA -0.022 4.616 4.640 -0.003 0.000 0.216 398 D C 2.275 178.540 176.300 -0.057 0.000 0.970 398 D CA 1.386 55.358 54.000 -0.046 0.000 0.889 398 D CB -0.028 40.756 40.800 -0.027 0.000 0.912 398 D HN 0.741 nan 8.370 nan 0.000 0.524 399 I N -1.238 119.260 120.570 -0.120 0.000 2.614 399 I HA -0.138 4.030 4.170 -0.003 0.000 0.258 399 I C 2.096 178.173 176.117 -0.065 0.000 1.189 399 I CA 0.917 62.114 61.300 -0.172 0.000 1.462 399 I CB -0.153 37.517 38.000 -0.549 0.000 1.092 399 I HN -0.213 nan 8.210 nan 0.000 0.442 400 K N 1.259 121.646 120.400 -0.022 0.000 2.074 400 K HA -0.237 4.081 4.320 -0.003 0.000 0.209 400 K C 1.893 178.523 176.600 0.049 0.000 1.048 400 K CA 2.132 58.453 56.287 0.057 0.000 0.926 400 K CB 0.025 32.512 32.500 -0.021 0.000 0.713 400 K HN 0.330 nan 8.250 nan 0.000 0.444 401 E N 0.582 120.790 120.200 0.015 0.000 2.158 401 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 401 E C 1.678 178.295 176.600 0.028 0.000 0.982 401 E CA 0.874 57.283 56.400 0.016 0.000 0.823 401 E CB 0.129 29.832 29.700 0.006 0.000 0.766 401 E HN 0.330 nan 8.360 nan 0.000 0.468 402 E N 0.037 120.258 120.200 0.036 0.000 2.051 402 E HA -0.177 4.171 4.350 -0.003 0.000 0.192 402 E C 2.034 178.668 176.600 0.058 0.000 0.991 402 E CA 0.975 57.409 56.400 0.057 0.000 0.799 402 E CB -0.120 29.640 29.700 0.102 0.000 0.748 402 E HN 0.283 nan 8.360 nan 0.000 0.449 403 I N 1.025 121.631 120.570 0.060 0.000 2.202 403 I HA -0.235 3.933 4.170 -0.003 0.000 0.242 403 I C 2.235 178.378 176.117 0.043 0.000 1.091 403 I CA 1.132 62.455 61.300 0.038 0.000 1.368 403 I CB -0.142 37.857 38.000 -0.002 0.000 1.058 403 I HN 0.064 nan 8.210 nan 0.000 0.410 404 E N 0.466 120.703 120.200 0.061 0.000 2.153 404 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 404 E C 0.670 177.286 176.600 0.027 0.000 0.988 404 E CA 0.964 57.392 56.400 0.047 0.000 0.811 404 E CB -0.007 29.715 29.700 0.037 0.000 0.746 404 E HN 0.420 nan 8.360 nan 0.000 0.466 405 D N 0.901 121.315 120.400 0.024 0.000 2.336 405 D HA -0.050 4.588 4.640 -0.003 0.000 0.228 405 D C -0.090 176.218 176.300 0.013 0.000 1.120 405 D CA 0.182 54.191 54.000 0.017 0.000 0.839 405 D CB -0.347 40.462 40.800 0.015 0.000 0.932 405 D HN 0.293 nan 8.370 nan 0.000 0.509 406 E N 0.492 120.700 120.200 0.013 0.000 2.262 406 E HA -0.357 3.991 4.350 -0.003 0.000 0.228 406 E C 0.058 176.658 176.600 0.001 0.000 1.395 406 E CA 0.705 57.107 56.400 0.004 0.000 0.711 406 E CB -1.629 28.070 29.700 -0.002 0.000 1.154 406 E HN 0.583 nan 8.360 nan 0.000 0.368 407 E N 0.712 120.917 120.200 0.009 0.000 2.478 407 E HA 0.046 4.395 4.350 -0.003 0.000 0.198 407 E C 0.431 177.031 176.600 0.001 0.000 1.046 407 E CA 0.508 56.911 56.400 0.006 0.000 0.870 407 E CB 0.040 29.748 29.700 0.014 0.000 0.818 407 E HN 0.368 nan 8.360 nan 0.000 0.527 408 K N 0.210 120.614 120.400 0.006 0.000 2.578 408 K HA 0.255 4.573 4.320 -0.003 0.000 0.287 408 K C -0.864 175.726 176.600 -0.015 0.000 1.010 408 K CA -0.518 55.764 56.287 -0.009 0.000 0.889 408 K CB 2.064 34.587 32.500 0.037 0.000 1.514 408 K HN 0.053 nan 8.250 nan 0.000 0.424 409 T N -2.130 112.397 114.554 -0.045 0.000 2.940 409 T HA 0.339 4.687 4.350 -0.003 0.000 0.288 409 T C 0.987 175.634 174.700 -0.088 0.000 1.045 409 T CA -0.764 61.290 62.100 -0.077 0.000 1.018 409 T CB 1.261 70.078 68.868 -0.086 0.000 1.151 409 T HN 0.496 nan 8.240 nan 0.000 0.529 410 I N 1.028 121.471 120.570 -0.212 0.000 2.226 410 I HA -0.099 4.069 4.170 -0.003 0.000 0.245 410 I C 2.288 178.334 176.117 -0.118 0.000 1.100 410 I CA 1.553 62.697 61.300 -0.261 0.000 1.374 410 I CB -0.699 36.963 38.000 -0.564 0.000 1.057 410 I HN 0.722 nan 8.210 nan 0.000 0.413 411 E N 0.592 120.715 120.200 -0.130 0.000 2.130 411 E HA -0.270 4.078 4.350 -0.003 0.000 0.196 411 E C 1.811 178.347 176.600 -0.106 0.000 0.998 411 E CA 1.649 57.980 56.400 -0.114 0.000 0.806 411 E CB -0.649 28.986 29.700 -0.109 0.000 0.738 411 E HN 0.590 nan 8.360 nan 0.000 0.459 412 D N -0.307 120.018 120.400 -0.124 0.000 2.228 412 D HA -0.170 4.468 4.640 -0.003 0.000 0.203 412 D C 1.407 177.556 176.300 -0.252 0.000 0.988 412 D CA 1.084 54.962 54.000 -0.205 0.000 0.864 412 D CB -0.199 40.434 40.800 -0.279 0.000 0.928 412 D HN 0.324 nan 8.370 nan 0.000 0.469 413 Y N 0.074 120.312 120.300 -0.102 0.000 2.449 413 Y HA 0.272 4.821 4.550 -0.003 0.000 0.254 413 Y C 0.856 176.713 175.900 -0.073 0.000 1.140 413 Y CA -0.541 57.511 58.100 -0.081 0.000 1.272 413 Y CB 0.305 38.714 38.460 -0.084 0.000 1.114 413 Y HN -0.174 nan 8.280 nan 0.000 0.525 414 I N 1.404 121.994 120.570 0.032 0.000 2.741 414 I HA -0.128 4.040 4.170 -0.003 0.000 0.288 414 I C 0.534 176.649 176.117 -0.004 0.000 1.192 414 I CA 0.193 61.480 61.300 -0.022 0.000 1.426 414 I CB 0.149 38.083 38.000 -0.110 0.000 1.367 414 I HN 0.057 nan 8.210 nan 0.000 0.563 415 D N 7.149 127.562 120.400 0.021 0.000 2.520 415 D HA -0.094 4.545 4.640 -0.003 0.000 0.243 415 D C 0.924 177.228 176.300 0.006 0.000 1.160 415 D CA 0.269 54.289 54.000 0.032 0.000 0.877 415 D CB 0.829 41.666 40.800 0.061 0.000 1.150 415 D HN 0.287 nan 8.370 nan 0.000 0.494 416 K N 2.992 123.393 120.400 0.002 0.000 2.365 416 K HA -0.055 4.263 4.320 -0.003 0.000 0.199 416 K C 0.905 177.505 176.600 -0.001 0.000 1.045 416 K CA 0.595 56.876 56.287 -0.010 0.000 0.962 416 K CB 0.071 32.562 32.500 -0.015 0.000 0.759 416 K HN 0.485 nan 8.250 nan 0.000 0.469 417 K N 0.488 120.896 120.400 0.013 0.000 2.790 417 K HA 0.192 4.510 4.320 -0.003 0.000 0.229 417 K C 0.216 176.831 176.600 0.025 0.000 1.040 417 K CA 0.084 56.381 56.287 0.017 0.000 1.211 417 K CB -0.093 32.419 32.500 0.020 0.000 1.002 417 K HN 0.040 nan 8.250 nan 0.000 0.479 418 M N 0.932 120.548 119.600 0.026 0.000 2.535 418 M HA 0.155 4.633 4.480 -0.003 0.000 0.314 418 M C 0.183 176.497 176.300 0.023 0.000 1.153 418 M CA -0.715 54.612 55.300 0.044 0.000 0.924 418 M CB 1.745 34.395 32.600 0.084 0.000 1.710 418 M HN 0.029 nan 8.290 nan 0.000 0.451 419 N N -0.331 118.388 118.700 0.031 0.000 2.204 419 N HA 0.035 4.773 4.740 -0.003 0.000 0.219 419 N C -0.456 175.068 175.510 0.023 0.000 1.151 419 N CA -0.264 52.795 53.050 0.015 0.000 0.867 419 N CB 0.301 38.794 38.487 0.009 0.000 1.043 419 N HN 0.622 nan 8.380 nan 0.000 0.516 420 D N -1.105 119.329 120.400 0.056 0.000 2.636 420 D HA 0.207 4.845 4.640 -0.003 0.000 0.270 420 D C -0.653 175.706 176.300 0.098 0.000 1.430 420 D CA -0.547 53.503 54.000 0.084 0.000 0.796 420 D CB -0.296 40.577 40.800 0.121 0.000 1.117 420 D HN 0.208 nan 8.370 nan 0.000 0.480 421 A N 1.795 124.592 122.820 -0.038 0.000 2.316 421 A HA 0.399 4.718 4.320 -0.003 0.000 0.311 421 A C 0.074 177.444 177.584 -0.357 0.000 1.339 421 A CA -0.655 51.175 52.037 -0.344 0.000 0.960 421 A CB 0.199 18.950 19.000 -0.415 0.000 1.152 421 A HN 0.273 nan 8.150 nan 0.000 0.547 422 D N 3.026 123.226 120.400 -0.332 0.000 2.277 422 D HA 0.145 4.783 4.640 -0.003 0.000 0.249 422 D C 0.785 176.927 176.300 -0.263 0.000 1.134 422 D CA -0.217 53.664 54.000 -0.197 0.000 0.863 422 D CB 1.283 42.057 40.800 -0.044 0.000 1.143 422 D HN 0.248 nan 8.370 nan 0.000 0.458 423 S N 2.325 117.908 115.700 -0.194 0.000 2.406 423 S HA -0.264 4.205 4.470 -0.003 0.000 0.242 423 S C 1.873 176.407 174.600 -0.110 0.000 1.079 423 S CA 2.274 60.378 58.200 -0.161 0.000 1.133 423 S CB -0.434 62.705 63.200 -0.102 0.000 1.005 423 S HN 0.712 nan 8.310 nan 0.000 0.443 424 T N 1.812 116.335 114.554 -0.053 0.000 2.652 424 T HA -0.136 4.213 4.350 -0.003 0.000 0.267 424 T C 2.358 177.087 174.700 0.048 0.000 1.039 424 T CA 1.836 63.938 62.100 0.003 0.000 1.153 424 T CB -0.532 68.348 68.868 0.020 0.000 0.863 424 T HN 0.700 nan 8.240 nan 0.000 0.428 425 S N 0.946 116.699 115.700 0.088 0.000 2.406 425 S HA -0.028 4.440 4.470 -0.003 0.000 0.228 425 S C 2.185 176.958 174.600 0.289 0.000 1.020 425 S CA 0.671 59.015 58.200 0.240 0.000 0.965 425 S CB -0.799 62.650 63.200 0.414 0.000 0.798 425 S HN 0.277 nan 8.310 nan 0.000 0.488 426 V N 2.285 122.161 119.914 -0.062 0.000 2.332 426 V HA -0.205 3.913 4.120 -0.003 0.000 0.248 426 V C 2.802 178.913 176.094 0.028 0.000 1.055 426 V CA 2.340 64.497 62.300 -0.240 0.000 1.038 426 V CB -0.882 30.580 31.823 -0.602 0.000 0.651 426 V HN 0.549 nan 8.190 nan 0.000 0.450 427 E N -0.223 119.987 120.200 0.017 0.000 2.077 427 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 427 E C 2.328 179.017 176.600 0.149 0.000 0.989 427 E CA 1.215 57.664 56.400 0.081 0.000 0.800 427 E CB -0.337 29.383 29.700 0.034 0.000 0.746 427 E HN 0.605 nan 8.360 nan 0.000 0.452 428 A N 1.039 123.939 122.820 0.134 0.000 1.908 428 A HA -0.239 4.080 4.320 -0.003 0.000 0.218 428 A C 2.125 179.795 177.584 0.144 0.000 1.181 428 A CA 1.622 53.738 52.037 0.132 0.000 0.627 428 A CB -0.488 18.589 19.000 0.128 0.000 0.818 428 A HN 0.285 nan 8.150 nan 0.000 0.445 429 M N -2.210 117.512 119.600 0.204 0.000 2.132 429 M HA -0.121 4.357 4.480 -0.003 0.000 0.263 429 M C 2.126 178.503 176.300 0.128 0.000 1.065 429 M CA 1.986 57.396 55.300 0.183 0.000 1.122 429 M CB -0.280 32.507 32.600 0.310 0.000 1.365 429 M HN 0.545 nan 8.290 nan 0.000 0.411 430 Y N 0.146 120.480 120.300 0.056 0.000 2.165 430 Y HA -0.278 4.271 4.550 -0.003 0.000 0.286 430 Y C 2.683 178.583 175.900 0.001 0.000 1.155 430 Y CA 2.172 60.277 58.100 0.008 0.000 1.164 430 Y CB -0.674 37.784 38.460 -0.003 0.000 0.978 430 Y HN 0.357 nan 8.280 nan 0.000 0.513 431 S N -1.030 114.673 115.700 0.006 0.000 2.382 431 S HA -0.154 4.314 4.470 -0.003 0.000 0.228 431 S C 1.994 176.536 174.600 -0.097 0.000 1.027 431 S CA 1.468 59.635 58.200 -0.055 0.000 0.991 431 S CB -0.758 62.474 63.200 0.054 0.000 0.823 431 S HN 0.307 nan 8.310 nan 0.000 0.469 432 V N 2.050 121.933 119.914 -0.053 0.000 2.307 432 V HA -0.076 4.042 4.120 -0.003 0.000 0.245 432 V C 2.924 178.955 176.094 -0.105 0.000 1.045 432 V CA 1.654 63.932 62.300 -0.036 0.000 1.024 432 V CB -1.454 30.380 31.823 0.018 0.000 0.651 432 V HN 0.604 nan 8.190 nan 0.000 0.449 433 A N -0.435 122.270 122.820 -0.192 0.000 1.883 433 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 433 A C 2.571 179.956 177.584 -0.332 0.000 1.186 433 A CA 2.399 54.273 52.037 -0.271 0.000 0.624 433 A CB -0.927 17.899 19.000 -0.289 0.000 0.822 433 A HN 0.476 nan 8.150 nan 0.000 0.444 434 S N -0.706 114.705 115.700 -0.481 0.000 2.359 434 S HA -0.272 4.196 4.470 -0.003 0.000 0.224 434 S C 2.185 176.678 174.600 -0.178 0.000 1.035 434 S CA 1.912 59.869 58.200 -0.406 0.000 1.018 434 S CB -0.426 62.486 63.200 -0.479 0.000 0.876 434 S HN 0.687 nan 8.310 nan 0.000 0.448 435 Q N -0.447 119.291 119.800 -0.103 0.000 2.096 435 Q HA -0.131 4.207 4.340 -0.003 0.000 0.204 435 Q C 2.558 178.587 176.000 0.048 0.000 0.982 435 Q CA 1.760 57.572 55.803 0.015 0.000 0.850 435 Q CB -0.469 28.283 28.738 0.024 0.000 0.901 435 Q HN 0.624 nan 8.270 nan 0.000 0.422 436 C N 0.305 119.601 119.300 -0.006 0.000 2.422 436 C HA -0.078 4.380 4.460 -0.003 0.000 0.279 436 C C 2.052 177.032 174.990 -0.016 0.000 1.305 436 C CA 0.501 59.532 59.018 0.022 0.000 1.757 436 C CB -0.654 27.086 27.740 0.001 0.000 1.962 436 C HN 0.441 nan 8.230 nan 0.000 0.499 437 L N -0.191 120.947 121.223 -0.141 0.000 2.653 437 L HA 0.118 4.456 4.340 -0.003 0.000 0.232 437 L C 0.862 177.768 176.870 0.059 0.000 1.169 437 L CA -0.113 54.558 54.840 -0.283 0.000 0.951 437 L CB -0.741 41.076 42.059 -0.404 0.000 1.181 437 L HN 0.474 nan 8.230 nan 0.000 0.460 438 H N 1.807 120.919 119.070 0.069 0.000 3.107 438 H HA -0.045 4.509 4.556 -0.003 0.000 0.301 438 H C 0.933 176.377 175.328 0.193 0.000 0.981 438 H CA 0.429 56.537 56.048 0.101 0.000 1.443 438 H CB 1.018 30.820 29.762 0.066 0.000 1.479 438 H HN 0.213 nan 8.280 nan 0.000 0.564 439 E N 3.848 124.209 120.200 0.268 0.000 2.265 439 E HA -0.115 4.233 4.350 -0.003 0.000 0.196 439 E C -0.002 176.704 176.600 0.178 0.000 0.996 439 E CA 0.994 57.519 56.400 0.208 0.000 0.832 439 E CB 0.260 30.021 29.700 0.103 0.000 0.756 439 E HN 0.511 nan 8.360 nan 0.000 0.491 440 K N 1.582 122.166 120.400 0.306 0.000 2.253 440 K HA 0.122 4.440 4.320 -0.003 0.000 0.277 440 K C 1.193 177.833 176.600 0.067 0.000 1.053 440 K CA -0.252 56.123 56.287 0.147 0.000 0.892 440 K CB 1.214 33.790 32.500 0.127 0.000 1.102 440 K HN -0.077 nan 8.250 nan 0.000 0.469 441 K N 1.812 122.232 120.400 0.033 0.000 2.113 441 K HA -0.237 4.081 4.320 -0.003 0.000 0.208 441 K C 0.654 177.247 176.600 -0.011 0.000 1.047 441 K CA 1.418 57.718 56.287 0.021 0.000 0.928 441 K CB -0.065 32.437 32.500 0.003 0.000 0.716 441 K HN 0.371 nan 8.250 nan 0.000 0.446 442 N N 0.442 119.118 118.700 -0.041 0.000 2.463 442 N HA -0.008 4.730 4.740 -0.003 0.000 0.181 442 N C 1.110 176.554 175.510 -0.110 0.000 1.078 442 N CA 0.616 53.631 53.050 -0.059 0.000 0.902 442 N CB 0.239 38.697 38.487 -0.048 0.000 0.970 442 N HN 0.219 nan 8.380 nan 0.000 0.451 443 K N 0.844 121.117 120.400 -0.212 0.000 2.323 443 K HA 0.126 4.444 4.320 -0.003 0.000 0.197 443 K C 0.539 176.973 176.600 -0.276 0.000 1.043 443 K CA 0.115 56.161 56.287 -0.402 0.000 0.997 443 K CB 0.200 32.077 32.500 -1.038 0.000 0.807 443 K HN 0.172 nan 8.250 nan 0.000 0.497 444 R N 2.307 122.739 120.500 -0.114 0.000 2.640 444 R HA 0.025 4.363 4.340 -0.003 0.000 0.270 444 R C -2.055 174.252 176.300 0.012 0.000 1.024 444 R CA -0.982 55.132 56.100 0.024 0.000 1.085 444 R CB -0.384 29.975 30.300 0.099 0.000 0.963 444 R HN 0.056 nan 8.270 nan 0.000 0.426 445 P HA -0.032 nan 4.420 nan 0.000 0.270 445 P C -0.978 176.351 177.300 0.048 0.000 1.223 445 P CA -0.277 62.845 63.100 0.036 0.000 0.785 445 P CB 0.502 32.231 31.700 0.048 0.000 0.923 446 D N 0.636 121.059 120.400 0.038 0.000 2.383 446 D HA 0.011 4.649 4.640 -0.003 0.000 0.248 446 D C 1.100 177.438 176.300 0.064 0.000 1.170 446 D CA -0.617 53.412 54.000 0.049 0.000 0.977 446 D CB 0.270 41.086 40.800 0.027 0.000 1.120 446 D HN 0.136 nan 8.370 nan 0.000 0.481 447 I N -0.354 120.272 120.570 0.093 0.000 2.454 447 I HA -0.197 3.972 4.170 -0.003 0.000 0.254 447 I C 1.945 178.071 176.117 0.015 0.000 1.156 447 I CA 1.512 62.840 61.300 0.047 0.000 1.433 447 I CB -0.407 37.615 38.000 0.036 0.000 1.082 447 I HN 0.380 nan 8.210 nan 0.000 0.432 448 K N 0.684 121.099 120.400 0.026 0.000 2.057 448 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 448 K C 2.148 178.760 176.600 0.020 0.000 1.050 448 K CA 1.415 57.711 56.287 0.016 0.000 0.935 448 K CB -0.271 32.238 32.500 0.015 0.000 0.715 448 K HN 0.075 nan 8.250 nan 0.000 0.439 449 K N 0.025 120.441 120.400 0.027 0.000 2.026 449 K HA -0.065 4.254 4.320 -0.003 0.000 0.208 449 K C 1.763 178.388 176.600 0.041 0.000 1.048 449 K CA 1.452 57.758 56.287 0.032 0.000 0.929 449 K CB -0.539 31.980 32.500 0.032 0.000 0.713 449 K HN -0.007 nan 8.250 nan 0.000 0.439 450 V N 1.100 121.044 119.914 0.050 0.000 2.282 450 V HA -0.325 3.793 4.120 -0.003 0.000 0.249 450 V C 2.472 178.604 176.094 0.064 0.000 1.057 450 V CA 2.162 64.508 62.300 0.076 0.000 1.032 450 V CB -0.533 31.348 31.823 0.097 0.000 0.645 450 V HN 0.457 nan 8.190 nan 0.000 0.447 451 Q N -0.744 119.072 119.800 0.027 0.000 2.030 451 Q HA -0.294 4.045 4.340 -0.003 0.000 0.204 451 Q C 2.472 178.489 176.000 0.029 0.000 0.986 451 Q CA 2.182 57.996 55.803 0.018 0.000 0.843 451 Q CB -0.241 28.497 28.738 0.000 0.000 0.904 451 Q HN 0.701 nan 8.270 nan 0.000 0.420 452 Q N 0.499 120.316 119.800 0.028 0.000 2.061 452 Q HA -0.212 4.126 4.340 -0.003 0.000 0.204 452 Q C 2.091 178.112 176.000 0.035 0.000 0.984 452 Q CA 1.329 57.149 55.803 0.029 0.000 0.846 452 Q CB -0.144 28.610 28.738 0.027 0.000 0.902 452 Q HN 0.410 nan 8.270 nan 0.000 0.421 453 L N 0.336 121.584 121.223 0.043 0.000 2.083 453 L HA -0.200 4.139 4.340 -0.003 0.000 0.209 453 L C 2.454 179.356 176.870 0.054 0.000 1.083 453 L CA 0.802 55.672 54.840 0.049 0.000 0.752 453 L CB -0.319 41.772 42.059 0.053 0.000 0.899 453 L HN 0.298 nan 8.230 nan 0.000 0.433 454 L N -1.066 120.190 121.223 0.056 0.000 2.217 454 L HA -0.159 4.180 4.340 -0.003 0.000 0.211 454 L C 2.556 179.443 176.870 0.029 0.000 1.107 454 L CA 0.850 55.719 54.840 0.049 0.000 0.783 454 L CB -0.291 41.806 42.059 0.063 0.000 0.919 454 L HN 0.305 nan 8.230 nan 0.000 0.442 455 Q N -0.049 119.767 119.800 0.028 0.000 2.083 455 Q HA -0.189 4.150 4.340 -0.003 0.000 0.198 455 Q C 2.049 178.065 176.000 0.027 0.000 0.969 455 Q CA 1.309 57.124 55.803 0.020 0.000 0.838 455 Q CB 0.053 28.803 28.738 0.020 0.000 0.900 455 Q HN 0.449 nan 8.270 nan 0.000 0.436 456 E N 0.409 120.629 120.200 0.034 0.000 2.209 456 E HA -0.225 4.124 4.350 -0.003 0.000 0.196 456 E C 1.889 178.519 176.600 0.050 0.000 0.993 456 E CA 0.988 57.412 56.400 0.040 0.000 0.819 456 E CB -0.142 29.582 29.700 0.041 0.000 0.745 456 E HN 0.401 nan 8.360 nan 0.000 0.477 457 M N 0.751 120.384 119.600 0.055 0.000 2.117 457 M HA -0.144 4.334 4.480 -0.003 0.000 0.262 457 M C 2.110 178.458 176.300 0.080 0.000 1.065 457 M CA 2.088 57.435 55.300 0.078 0.000 1.114 457 M CB -0.070 32.581 32.600 0.084 0.000 1.361 457 M HN 0.078 nan 8.290 nan 0.000 0.408 458 T N -1.797 112.786 114.554 0.048 0.000 3.037 458 T HA 0.482 4.830 4.350 -0.003 0.000 0.251 458 T C 0.868 175.598 174.700 0.049 0.000 1.079 458 T CA 0.151 62.277 62.100 0.045 0.000 1.067 458 T CB -0.305 68.559 68.868 -0.006 0.000 0.948 458 T HN 0.411 nan 8.240 nan 0.000 0.496 459 A N 0.000 122.845 122.820 0.042 0.000 2.254 459 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 459 A CA 0.000 52.061 52.037 0.039 0.000 0.836 459 A CB 0.000 19.020 19.000 0.033 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486