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 2eil_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.522 177.584 -0.103 0.000 1.274 2 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 2 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 3 Y N -0.636 119.648 120.300 -0.027 0.000 2.567 3 Y HA 0.817 5.367 4.550 0.000 0.000 0.333 3 Y C -2.643 173.242 175.900 -0.025 0.000 1.106 3 Y CA -3.278 54.804 58.100 -0.029 0.000 1.157 3 Y CB -0.177 38.272 38.460 -0.018 0.000 1.277 3 Y HN 0.420 nan 8.280 nan 0.000 0.490 4 P HA 0.080 nan 4.420 nan 0.000 0.265 4 P C -0.372 176.983 177.300 0.092 0.000 1.193 4 P CA 0.535 63.677 63.100 0.069 0.000 0.765 4 P CB 0.229 31.968 31.700 0.064 0.000 0.823 5 M N -1.359 118.254 119.600 0.021 0.000 2.818 5 M HA -0.272 4.208 4.480 0.000 0.000 0.194 5 M C 0.263 176.570 176.300 0.013 0.000 0.586 5 M CA 0.783 56.095 55.300 0.020 0.000 0.664 5 M CB -1.505 31.125 32.600 0.050 0.000 2.418 5 M HN 0.517 nan 8.290 nan 0.000 0.517 6 Q N 0.971 120.708 119.800 -0.105 0.000 2.330 6 Q HA 0.198 4.538 4.340 0.000 0.000 0.279 6 Q C 0.763 176.684 176.000 -0.131 0.000 1.024 6 Q CA 0.087 55.747 55.803 -0.238 0.000 0.900 6 Q CB 0.737 29.015 28.738 -0.766 0.000 1.221 6 Q HN 0.599 nan 8.270 nan 0.000 0.396 7 L N 2.634 123.825 121.223 -0.053 0.000 2.269 7 L HA 0.291 4.631 4.340 0.000 0.000 0.200 7 L C 1.165 177.979 176.870 -0.094 0.000 1.069 7 L CA 0.602 55.417 54.840 -0.043 0.000 0.804 7 L CB -0.115 41.957 42.059 0.022 0.000 0.987 7 L HN 0.761 nan 8.230 nan 0.000 0.468 8 G N -1.103 107.651 108.800 -0.077 0.000 3.008 8 G HA2 0.373 4.333 3.960 0.000 0.000 0.181 8 G HA3 0.373 4.333 3.960 0.000 0.000 0.181 8 G C -0.784 174.004 174.900 -0.186 0.000 1.309 8 G CA -0.650 44.355 45.100 -0.159 0.000 1.009 8 G HN -0.149 nan 8.290 nan 0.000 0.584 9 F N 0.736 120.637 119.950 -0.083 0.000 2.496 9 F HA 0.199 4.726 4.527 0.000 0.000 0.344 9 F C 1.405 177.182 175.800 -0.037 0.000 1.155 9 F CA -0.102 57.844 58.000 -0.091 0.000 1.302 9 F CB 0.694 39.632 39.000 -0.103 0.000 1.159 9 F HN 0.216 nan 8.300 nan 0.000 0.595 10 Q N 1.313 121.232 119.800 0.199 0.000 2.395 10 Q HA 0.009 4.349 4.340 0.000 0.000 0.271 10 Q C -0.826 175.267 176.000 0.156 0.000 1.026 10 Q CA -0.500 55.391 55.803 0.146 0.000 0.900 10 Q CB 0.389 29.191 28.738 0.107 0.000 1.266 10 Q HN 0.437 nan 8.270 nan 0.000 0.430 11 D N 1.067 121.573 120.400 0.177 0.000 2.488 11 D HA 0.097 4.737 4.640 0.000 0.000 0.238 11 D C -0.500 175.831 176.300 0.052 0.000 1.138 11 D CA 0.275 54.345 54.000 0.117 0.000 0.873 11 D CB 0.515 41.387 40.800 0.121 0.000 1.183 11 D HN 0.551 nan 8.370 nan 0.000 0.458 12 A N 2.477 125.295 122.820 -0.004 0.000 2.520 12 A HA 0.210 4.530 4.320 0.000 0.000 0.245 12 A C 1.139 178.683 177.584 -0.067 0.000 1.072 12 A CA 0.117 52.116 52.037 -0.064 0.000 0.761 12 A CB 0.221 19.165 19.000 -0.094 0.000 1.004 12 A HN 0.578 nan 8.150 nan 0.000 0.499 13 T N 1.065 115.538 114.554 -0.134 0.000 2.990 13 T HA 0.155 4.505 4.350 0.000 0.000 0.249 13 T C 0.913 175.493 174.700 -0.200 0.000 1.039 13 T CA 0.860 62.829 62.100 -0.218 0.000 1.036 13 T CB -0.083 68.484 68.868 -0.501 0.000 0.994 13 T HN 0.961 nan 8.240 nan 0.000 0.489 14 S N 0.601 116.204 115.700 -0.161 0.000 2.638 14 S HA 0.515 4.985 4.470 0.000 0.000 0.302 14 S C -2.549 172.000 174.600 -0.086 0.000 1.096 14 S CA -1.508 56.618 58.200 -0.123 0.000 0.953 14 S CB 2.151 65.276 63.200 -0.126 0.000 1.107 14 S HN -0.234 nan 8.310 nan 0.000 0.503 15 P HA -0.014 nan 4.420 nan 0.000 0.217 15 P C 1.387 178.663 177.300 -0.041 0.000 1.150 15 P CA 0.582 63.661 63.100 -0.036 0.000 0.832 15 P CB 0.029 31.714 31.700 -0.024 0.000 0.787 16 I N -1.349 119.186 120.570 -0.058 0.000 2.202 16 I HA -0.188 3.982 4.170 0.000 0.000 0.242 16 I C 2.117 178.177 176.117 -0.094 0.000 1.091 16 I CA 1.692 62.952 61.300 -0.065 0.000 1.368 16 I CB -1.148 36.811 38.000 -0.068 0.000 1.058 16 I HN 0.040 nan 8.210 nan 0.000 0.410 17 M N 1.026 120.553 119.600 -0.122 0.000 2.159 17 M HA -0.201 4.279 4.480 0.000 0.000 0.263 17 M C 2.000 178.189 176.300 -0.185 0.000 1.063 17 M CA 1.695 56.890 55.300 -0.176 0.000 1.110 17 M CB -0.519 31.975 32.600 -0.177 0.000 1.374 17 M HN 0.184 nan 8.290 nan 0.000 0.411 18 E N -0.711 119.410 120.200 -0.132 0.000 2.051 18 E HA -0.245 4.105 4.350 0.000 0.000 0.192 18 E C 1.983 178.478 176.600 -0.175 0.000 0.991 18 E CA 1.424 57.733 56.400 -0.152 0.000 0.799 18 E CB -0.230 29.448 29.700 -0.037 0.000 0.748 18 E HN 0.470 nan 8.360 nan 0.000 0.449 19 E N 1.010 121.187 120.200 -0.039 0.000 2.070 19 E HA -0.177 4.173 4.350 0.000 0.000 0.197 19 E C 1.963 178.591 176.600 0.047 0.000 1.004 19 E CA 1.058 57.486 56.400 0.046 0.000 0.805 19 E CB -0.184 29.523 29.700 0.012 0.000 0.744 19 E HN 0.206 nan 8.360 nan 0.000 0.451 20 L N -0.238 120.963 121.223 -0.036 0.000 2.093 20 L HA -0.151 4.189 4.340 0.000 0.000 0.208 20 L C 2.452 179.318 176.870 -0.008 0.000 1.085 20 L CA 0.721 55.562 54.840 0.001 0.000 0.755 20 L CB -0.445 41.511 42.059 -0.172 0.000 0.904 20 L HN 0.205 nan 8.230 nan 0.000 0.435 21 L N -0.947 120.172 121.223 -0.173 0.000 2.042 21 L HA -0.248 4.092 4.340 0.000 0.000 0.210 21 L C 2.805 179.686 176.870 0.018 0.000 1.076 21 L CA 1.157 55.932 54.840 -0.108 0.000 0.749 21 L CB -0.890 41.025 42.059 -0.241 0.000 0.893 21 L HN 0.391 nan 8.230 nan 0.000 0.432 22 H N -1.242 117.922 119.070 0.156 0.000 2.395 22 H HA -0.159 4.397 4.556 0.000 0.000 0.299 22 H C 2.050 177.508 175.328 0.216 0.000 1.070 22 H CA 1.387 57.530 56.048 0.158 0.000 1.356 22 H CB -0.502 29.326 29.762 0.110 0.000 1.401 22 H HN 0.325 nan 8.280 nan 0.000 0.524 23 F N 1.255 121.321 119.950 0.194 0.000 2.171 23 F HA -0.212 4.315 4.527 0.000 0.000 0.300 23 F C 2.880 178.827 175.800 0.244 0.000 1.090 23 F CA 1.370 59.484 58.000 0.189 0.000 1.293 23 F CB -0.095 38.980 39.000 0.126 0.000 1.013 23 F HN 0.209 nan 8.300 nan 0.000 0.486 24 H N -0.124 118.946 119.070 -0.001 0.000 2.389 24 H HA -0.147 4.409 4.556 0.000 0.000 0.299 24 H C 1.501 176.815 175.328 -0.023 0.000 1.081 24 H CA 1.816 57.836 56.048 -0.046 0.000 1.345 24 H CB -0.213 29.700 29.762 0.252 0.000 1.393 24 H HN 0.253 nan 8.280 nan 0.000 0.520 25 D N -0.204 120.207 120.400 0.019 0.000 2.104 25 D HA -0.169 4.471 4.640 0.000 0.000 0.194 25 D C 2.160 178.437 176.300 -0.038 0.000 0.994 25 D CA 1.478 55.477 54.000 -0.003 0.000 0.830 25 D CB -0.633 40.261 40.800 0.157 0.000 0.959 25 D HN 0.555 nan 8.370 nan 0.000 0.452 26 H N 0.355 119.373 119.070 -0.087 0.000 2.290 26 H HA -0.098 4.458 4.556 0.000 0.000 0.298 26 H C 1.786 177.004 175.328 -0.185 0.000 1.087 26 H CA 2.681 58.678 56.048 -0.086 0.000 1.291 26 H CB -0.370 29.383 29.762 -0.015 0.000 1.369 26 H HN -0.011 nan 8.280 nan 0.000 0.492 27 T N 1.003 115.293 114.554 -0.441 0.000 2.737 27 T HA -0.120 4.230 4.350 0.000 0.000 0.265 27 T C 2.050 176.493 174.700 -0.429 0.000 1.038 27 T CA 1.149 62.939 62.100 -0.517 0.000 1.144 27 T CB -0.489 68.032 68.868 -0.578 0.000 0.866 27 T HN 0.222 nan 8.240 nan 0.000 0.434 28 L N 1.039 121.961 121.223 -0.501 0.000 2.127 28 L HA 0.055 4.395 4.340 0.000 0.000 0.211 28 L C 2.305 178.982 176.870 -0.321 0.000 1.089 28 L CA 1.576 56.098 54.840 -0.530 0.000 0.757 28 L CB -0.664 40.992 42.059 -0.672 0.000 0.899 28 L HN 0.256 nan 8.230 nan 0.000 0.434 29 M N -1.165 118.346 119.600 -0.148 0.000 2.086 29 M HA -0.246 4.234 4.480 0.000 0.000 0.261 29 M C 2.208 178.495 176.300 -0.022 0.000 1.067 29 M CA 2.039 57.350 55.300 0.019 0.000 1.116 29 M CB -0.181 32.414 32.600 -0.008 0.000 1.348 29 M HN 0.329 nan 8.290 nan 0.000 0.407 30 I N -0.523 119.959 120.570 -0.146 0.000 2.226 30 I HA -0.272 3.898 4.170 0.000 0.000 0.245 30 I C 2.231 178.283 176.117 -0.108 0.000 1.100 30 I CA 0.952 62.172 61.300 -0.135 0.000 1.374 30 I CB -0.408 37.464 38.000 -0.214 0.000 1.057 30 I HN 0.144 nan 8.210 nan 0.000 0.413 31 V N 0.557 120.362 119.914 -0.181 0.000 2.295 31 V HA -0.290 3.830 4.120 0.000 0.000 0.246 31 V C 2.238 178.264 176.094 -0.112 0.000 1.049 31 V CA 2.008 64.191 62.300 -0.196 0.000 1.024 31 V CB -0.636 30.988 31.823 -0.332 0.000 0.648 31 V HN 0.283 nan 8.190 nan 0.000 0.447 32 F N -1.181 118.720 119.950 -0.081 0.000 2.102 32 F HA -0.205 4.322 4.527 0.000 0.000 0.298 32 F C 2.297 178.068 175.800 -0.048 0.000 1.105 32 F CA 1.004 58.968 58.000 -0.060 0.000 1.239 32 F CB -0.281 38.682 39.000 -0.061 0.000 0.991 32 F HN 0.123 nan 8.300 nan 0.000 0.474 33 L N 0.660 121.977 121.223 0.156 0.000 1.971 33 L HA -0.257 4.083 4.340 0.000 0.000 0.215 33 L C 2.206 179.104 176.870 0.047 0.000 1.072 33 L CA 1.871 56.752 54.840 0.069 0.000 0.758 33 L CB -1.107 40.971 42.059 0.030 0.000 0.889 33 L HN 0.115 nan 8.230 nan 0.000 0.433 34 I N -0.905 119.680 120.570 0.024 0.000 2.226 34 I HA -0.299 3.871 4.170 0.000 0.000 0.245 34 I C 2.504 178.633 176.117 0.021 0.000 1.100 34 I CA 1.414 62.721 61.300 0.012 0.000 1.374 34 I CB -0.387 37.605 38.000 -0.014 0.000 1.057 34 I HN 0.370 nan 8.210 nan 0.000 0.413 35 S N 0.198 115.916 115.700 0.030 0.000 2.387 35 S HA -0.144 4.326 4.470 0.000 0.000 0.226 35 S C 2.112 176.749 174.600 0.061 0.000 1.026 35 S CA 1.040 59.262 58.200 0.036 0.000 0.972 35 S CB -0.666 62.555 63.200 0.036 0.000 0.814 35 S HN 0.541 nan 8.310 nan 0.000 0.477 36 S N 1.968 117.718 115.700 0.083 0.000 2.387 36 S HA 0.082 4.552 4.470 0.000 0.000 0.226 36 S C 1.811 176.469 174.600 0.097 0.000 1.026 36 S CA 0.713 58.961 58.200 0.080 0.000 0.972 36 S CB -0.809 62.425 63.200 0.057 0.000 0.814 36 S HN 0.370 nan 8.310 nan 0.000 0.477 37 L N 1.724 122.996 121.223 0.081 0.000 2.046 37 L HA 0.031 4.371 4.340 0.000 0.000 0.208 37 L C 2.494 179.438 176.870 0.122 0.000 1.077 37 L CA 1.353 56.259 54.840 0.110 0.000 0.747 37 L CB -0.508 41.592 42.059 0.069 0.000 0.896 37 L HN 0.223 nan 8.230 nan 0.000 0.432 38 V N -0.721 119.230 119.914 0.061 0.000 2.358 38 V HA -0.247 3.873 4.120 0.000 0.000 0.246 38 V C 2.384 178.493 176.094 0.026 0.000 1.047 38 V CA 1.589 63.902 62.300 0.022 0.000 1.035 38 V CB -0.517 31.299 31.823 -0.011 0.000 0.658 38 V HN 0.480 nan 8.190 nan 0.000 0.452 39 L N -0.620 120.633 121.223 0.051 0.000 2.083 39 L HA -0.184 4.156 4.340 0.000 0.000 0.209 39 L C 2.258 179.161 176.870 0.055 0.000 1.083 39 L CA 2.104 56.971 54.840 0.045 0.000 0.752 39 L CB -0.911 41.185 42.059 0.061 0.000 0.899 39 L HN 0.457 nan 8.230 nan 0.000 0.433 40 Y N 0.110 120.407 120.300 -0.004 0.000 2.114 40 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 40 Y C 2.378 178.277 175.900 -0.001 0.000 1.143 40 Y CA 2.085 60.184 58.100 -0.002 0.000 1.135 40 Y CB -0.393 38.068 38.460 0.001 0.000 0.980 40 Y HN 0.199 nan 8.280 nan 0.000 0.499 41 I N -0.257 120.240 120.570 -0.121 0.000 2.264 41 I HA -0.341 3.829 4.170 0.000 0.000 0.248 41 I C 2.377 178.390 176.117 -0.173 0.000 1.111 41 I CA 1.423 62.620 61.300 -0.171 0.000 1.382 41 I CB -0.419 37.569 38.000 -0.020 0.000 1.060 41 I HN 0.277 nan 8.210 nan 0.000 0.418 42 I N 0.566 121.065 120.570 -0.119 0.000 2.142 42 I HA -0.334 3.836 4.170 0.000 0.000 0.240 42 I C 2.828 178.871 176.117 -0.124 0.000 1.078 42 I CA 1.966 63.208 61.300 -0.097 0.000 1.343 42 I CB -0.360 37.603 38.000 -0.062 0.000 1.046 42 I HN 0.342 nan 8.210 nan 0.000 0.405 43 S N 0.991 116.598 115.700 -0.156 0.000 2.399 43 S HA -0.206 4.264 4.470 0.000 0.000 0.231 43 S C 1.995 176.469 174.600 -0.209 0.000 1.022 43 S CA 1.045 59.151 58.200 -0.156 0.000 0.983 43 S CB -0.757 62.363 63.200 -0.134 0.000 0.803 43 S HN 0.369 nan 8.310 nan 0.000 0.480 44 L N 1.130 122.147 121.223 -0.343 0.000 2.027 44 L HA 0.095 4.435 4.340 0.000 0.000 0.206 44 L C 2.468 179.249 176.870 -0.147 0.000 1.074 44 L CA 1.783 56.443 54.840 -0.300 0.000 0.745 44 L CB -0.681 41.130 42.059 -0.412 0.000 0.898 44 L HN 0.233 nan 8.230 nan 0.000 0.433 45 M N -0.973 118.554 119.600 -0.122 0.000 2.279 45 M HA -0.119 4.361 4.480 0.000 0.000 0.264 45 M C 1.965 178.234 176.300 -0.052 0.000 1.062 45 M CA 1.424 56.683 55.300 -0.067 0.000 1.099 45 M CB -0.975 31.592 32.600 -0.056 0.000 1.394 45 M HN 0.288 nan 8.290 nan 0.000 0.426 46 L N -0.242 120.943 121.223 -0.063 0.000 2.607 46 L HA 0.053 4.393 4.340 0.000 0.000 0.228 46 L C 1.047 177.894 176.870 -0.038 0.000 1.123 46 L CA 0.284 55.097 54.840 -0.044 0.000 0.890 46 L CB -0.509 41.524 42.059 -0.044 0.000 1.103 46 L HN 0.293 nan 8.230 nan 0.000 0.468 47 T N -4.331 110.196 114.554 -0.044 0.000 3.293 47 T HA 0.191 4.541 4.350 0.000 0.000 0.276 47 T C 0.257 174.945 174.700 -0.020 0.000 1.003 47 T CA -0.308 61.772 62.100 -0.032 0.000 0.916 47 T CB 0.252 69.096 68.868 -0.040 0.000 1.134 47 T HN 0.022 nan 8.240 nan 0.000 0.530 48 T N 0.319 114.865 114.554 -0.014 0.000 2.956 48 T HA 0.409 4.759 4.350 0.000 0.000 0.312 48 T C 0.117 174.817 174.700 -0.000 0.000 1.151 48 T CA -0.742 61.355 62.100 -0.005 0.000 1.024 48 T CB 1.430 70.297 68.868 -0.001 0.000 1.140 48 T HN -0.127 nan 8.240 nan 0.000 0.473 49 K N 2.782 123.184 120.400 0.003 0.000 2.400 49 K HA 0.268 4.588 4.320 0.000 0.000 0.194 49 K C 0.800 177.406 176.600 0.009 0.000 1.033 49 K CA 0.121 56.411 56.287 0.004 0.000 1.021 49 K CB -0.189 32.312 32.500 0.003 0.000 0.808 49 K HN 0.577 nan 8.250 nan 0.000 0.505 50 L N 2.086 123.316 121.223 0.011 0.000 2.456 50 L HA 0.033 4.373 4.340 0.000 0.000 0.272 50 L C 0.806 177.694 176.870 0.030 0.000 1.189 50 L CA 0.229 55.080 54.840 0.017 0.000 0.846 50 L CB 0.289 42.359 42.059 0.019 0.000 1.111 50 L HN 0.118 nan 8.230 nan 0.000 0.475 51 T N -1.365 113.212 114.554 0.038 0.000 2.883 51 T HA 0.452 4.802 4.350 0.000 0.000 0.296 51 T C -0.899 173.871 174.700 0.117 0.000 1.117 51 T CA -0.765 61.374 62.100 0.065 0.000 1.006 51 T CB 1.861 70.756 68.868 0.046 0.000 1.191 51 T HN 0.770 nan 8.240 nan 0.000 0.508 52 H N 0.648 119.721 119.070 0.005 0.000 3.093 52 H HA 0.348 4.904 4.556 0.000 0.000 0.311 52 H C 0.302 175.635 175.328 0.008 0.000 1.294 52 H CA -0.428 55.624 56.048 0.007 0.000 1.628 52 H CB 0.917 30.684 29.762 0.009 0.000 1.874 52 H HN 0.898 nan 8.280 nan 0.000 0.574 53 T N 0.512 115.193 114.554 0.212 0.000 3.069 53 T HA 0.132 4.482 4.350 0.000 0.000 0.252 53 T C 0.866 175.622 174.700 0.094 0.000 1.053 53 T CA 0.176 62.336 62.100 0.100 0.000 0.964 53 T CB 0.129 69.034 68.868 0.061 0.000 1.005 53 T HN 0.389 nan 8.240 nan 0.000 0.532 54 S N 1.350 117.164 115.700 0.190 0.000 2.641 54 S HA 0.370 4.840 4.470 0.000 0.000 0.261 54 S C 0.173 174.806 174.600 0.056 0.000 1.257 54 S CA -0.658 57.619 58.200 0.129 0.000 0.983 54 S CB 0.039 63.337 63.200 0.164 0.000 0.990 54 S HN 0.248 nan 8.310 nan 0.000 0.572 55 T N 2.293 116.874 114.554 0.044 0.000 2.817 55 T HA 0.211 4.561 4.350 0.000 0.000 0.295 55 T C -0.024 174.671 174.700 -0.008 0.000 0.958 55 T CA 0.454 62.560 62.100 0.010 0.000 1.157 55 T CB -0.478 68.400 68.868 0.016 0.000 0.898 55 T HN 0.433 nan 8.240 nan 0.000 0.536 56 M N 3.035 122.599 119.600 -0.060 0.000 2.300 56 M HA 0.299 4.779 4.480 0.000 0.000 0.348 56 M C 0.104 176.383 176.300 -0.035 0.000 1.151 56 M CA -0.804 54.447 55.300 -0.082 0.000 1.046 56 M CB 1.254 33.766 32.600 -0.146 0.000 1.647 56 M HN 0.485 nan 8.290 nan 0.000 0.451 57 D N 1.403 121.787 120.400 -0.027 0.000 2.304 57 D HA 0.407 5.047 4.640 0.000 0.000 0.250 57 D C 0.303 176.575 176.300 -0.047 0.000 1.107 57 D CA 0.129 54.113 54.000 -0.027 0.000 0.885 57 D CB 1.412 42.199 40.800 -0.023 0.000 1.192 57 D HN 0.663 nan 8.370 nan 0.000 0.436 58 A N 3.187 125.981 122.820 -0.043 0.000 1.942 58 A HA 0.016 4.336 4.320 0.000 0.000 0.209 58 A C 1.247 178.764 177.584 -0.113 0.000 1.214 58 A CA 0.124 52.122 52.037 -0.065 0.000 0.686 58 A CB -0.254 18.744 19.000 -0.003 0.000 0.871 58 A HN 0.529 nan 8.150 nan 0.000 0.460 59 Q N 1.062 120.816 119.800 -0.076 0.000 2.736 59 Q HA 0.190 4.530 4.340 0.000 0.000 0.234 59 Q C -0.071 175.866 176.000 -0.105 0.000 1.354 59 Q CA 1.203 56.956 55.803 -0.083 0.000 0.891 59 Q CB -0.463 28.247 28.738 -0.047 0.000 1.665 59 Q HN 0.736 nan 8.270 nan 0.000 0.563 60 E N -0.613 119.487 120.200 -0.166 0.000 1.691 60 E HA -0.043 4.307 4.350 0.000 0.000 0.228 60 E C 0.527 176.972 176.600 -0.258 0.000 1.065 60 E CA 0.395 56.696 56.400 -0.166 0.000 1.388 60 E CB -0.762 28.865 29.700 -0.122 0.000 4.221 60 E HN 0.104 nan 8.360 nan 0.000 0.873 61 V N 1.556 121.231 119.914 -0.398 0.000 2.878 61 V HA 0.016 4.136 4.120 0.000 0.000 0.250 61 V C 1.483 176.930 176.094 -1.078 0.000 1.075 61 V CA 1.723 63.628 62.300 -0.659 0.000 1.096 61 V CB 0.000 31.377 31.823 -0.744 0.000 0.724 61 V HN 0.295 nan 8.190 nan 0.000 0.467 62 E N -0.338 119.348 120.200 -0.856 0.000 2.268 62 E HA -0.157 4.193 4.350 0.000 0.000 0.195 62 E C 2.065 178.462 176.600 -0.339 0.000 0.995 62 E CA 1.575 57.546 56.400 -0.715 0.000 0.836 62 E CB -0.142 29.422 29.700 -0.226 0.000 0.763 62 E HN 0.581 nan 8.360 nan 0.000 0.491 63 T N 1.670 116.065 114.554 -0.265 0.000 2.737 63 T HA -0.091 4.259 4.350 0.000 0.000 0.265 63 T C 1.944 176.594 174.700 -0.085 0.000 1.038 63 T CA 0.584 62.610 62.100 -0.122 0.000 1.144 63 T CB 0.018 68.825 68.868 -0.101 0.000 0.866 63 T HN 0.052 nan 8.240 nan 0.000 0.434 64 I N 1.064 121.550 120.570 -0.141 0.000 2.099 64 I HA -0.114 4.056 4.170 0.000 0.000 0.239 64 I C 2.024 178.203 176.117 0.104 0.000 1.066 64 I CA 1.122 62.401 61.300 -0.035 0.000 1.324 64 I CB -1.508 36.461 38.000 -0.051 0.000 1.037 64 I HN 0.601 nan 8.210 nan 0.000 0.401 65 W N 0.876 122.180 121.300 0.007 0.000 3.468 65 W HA 0.291 4.951 4.660 0.000 0.000 0.327 65 W C 1.213 177.735 176.519 0.006 0.000 1.259 65 W CA -0.117 57.233 57.345 0.007 0.000 1.706 65 W CB -1.398 28.066 29.460 0.006 0.000 1.007 65 W HN -0.152 nan 8.180 nan 0.000 0.764 66 T N -0.206 114.490 114.554 0.237 0.000 3.115 66 T HA 0.079 4.429 4.350 0.000 0.000 0.256 66 T C 1.690 176.449 174.700 0.098 0.000 0.970 66 T CA 0.339 62.534 62.100 0.159 0.000 1.010 66 T CB 0.098 69.037 68.868 0.118 0.000 1.151 66 T HN -0.077 nan 8.240 nan 0.000 0.479 67 I N 1.793 122.408 120.570 0.075 0.000 2.286 67 I HA 0.035 4.205 4.170 0.000 0.000 0.245 67 I C 2.156 178.309 176.117 0.060 0.000 1.104 67 I CA 1.056 62.388 61.300 0.054 0.000 1.397 67 I CB -1.104 36.916 38.000 0.033 0.000 1.072 67 I HN 0.219 nan 8.210 nan 0.000 0.417 68 L N 1.025 122.294 121.223 0.076 0.000 1.994 68 L HA -0.127 4.213 4.340 0.000 0.000 0.208 68 L C -0.269 176.639 176.870 0.064 0.000 1.071 68 L CA 2.473 57.356 54.840 0.071 0.000 0.745 68 L CB -2.052 40.059 42.059 0.086 0.000 0.892 68 L HN 0.130 nan 8.230 nan 0.000 0.431 69 P HA -0.151 nan 4.420 nan 0.000 0.216 69 P C 1.438 178.766 177.300 0.047 0.000 1.150 69 P CA 1.719 64.851 63.100 0.053 0.000 0.837 69 P CB -0.052 31.682 31.700 0.057 0.000 0.786 70 A N -0.714 122.137 122.820 0.053 0.000 1.898 70 A HA -0.166 4.154 4.320 0.000 0.000 0.216 70 A C 2.193 179.805 177.584 0.046 0.000 1.181 70 A CA 1.341 53.406 52.037 0.047 0.000 0.620 70 A CB -1.549 17.478 19.000 0.046 0.000 0.819 70 A HN 0.103 nan 8.150 nan 0.000 0.442 71 I N -0.446 120.152 120.570 0.047 0.000 2.179 71 I HA -0.249 3.921 4.170 0.000 0.000 0.242 71 I C 2.257 178.405 176.117 0.051 0.000 1.088 71 I CA 1.347 62.675 61.300 0.047 0.000 1.357 71 I CB -0.338 37.688 38.000 0.044 0.000 1.051 71 I HN 0.288 nan 8.210 nan 0.000 0.409 72 I N 0.522 121.119 120.570 0.044 0.000 2.264 72 I HA -0.307 3.863 4.170 0.000 0.000 0.248 72 I C 2.440 178.582 176.117 0.043 0.000 1.111 72 I CA 1.364 62.685 61.300 0.035 0.000 1.382 72 I CB -0.261 37.749 38.000 0.016 0.000 1.060 72 I HN 0.210 nan 8.210 nan 0.000 0.418 73 L N 0.218 121.469 121.223 0.046 0.000 2.046 73 L HA -0.213 4.127 4.340 0.000 0.000 0.208 73 L C 2.502 179.420 176.870 0.080 0.000 1.077 73 L CA 1.506 56.380 54.840 0.056 0.000 0.747 73 L CB -0.439 41.649 42.059 0.049 0.000 0.896 73 L HN 0.232 nan 8.230 nan 0.000 0.432 74 I N -0.728 119.886 120.570 0.074 0.000 2.315 74 I HA -0.277 3.893 4.170 0.000 0.000 0.248 74 I C 2.131 178.315 176.117 0.112 0.000 1.117 74 I CA 0.781 62.130 61.300 0.081 0.000 1.404 74 I CB -0.160 37.877 38.000 0.062 0.000 1.071 74 I HN 0.206 nan 8.210 nan 0.000 0.419 75 L N 0.152 121.450 121.223 0.125 0.000 2.362 75 L HA -0.069 4.271 4.340 0.000 0.000 0.219 75 L C 2.101 179.171 176.870 0.332 0.000 1.134 75 L CA 1.623 56.578 54.840 0.190 0.000 0.807 75 L CB -0.545 41.612 42.059 0.164 0.000 0.927 75 L HN 0.223 nan 8.230 nan 0.000 0.447 76 I N -1.901 118.822 120.570 0.256 0.000 2.810 76 I HA -0.050 4.120 4.170 0.000 0.000 0.262 76 I C 2.421 178.764 176.117 0.378 0.000 1.131 76 I CA 0.732 62.242 61.300 0.351 0.000 1.453 76 I CB -0.304 37.805 38.000 0.182 0.000 1.161 76 I HN 0.111 nan 8.210 nan 0.000 0.444 77 A N 1.238 124.189 122.820 0.218 0.000 1.902 77 A HA -0.172 4.148 4.320 0.000 0.000 0.217 77 A C 2.143 179.784 177.584 0.095 0.000 1.181 77 A CA 1.379 53.503 52.037 0.146 0.000 0.623 77 A CB -0.626 18.435 19.000 0.102 0.000 0.818 77 A HN 0.242 nan 8.150 nan 0.000 0.443 78 L N 0.295 121.578 121.223 0.099 0.000 1.956 78 L HA -0.138 4.202 4.340 0.000 0.000 0.216 78 L C -0.197 176.676 176.870 0.006 0.000 1.073 78 L CA 2.652 57.523 54.840 0.052 0.000 0.762 78 L CB -1.884 40.208 42.059 0.054 0.000 0.889 78 L HN 0.285 nan 8.230 nan 0.000 0.433 79 P HA -0.111 nan 4.420 nan 0.000 0.221 79 P C 1.914 178.965 177.300 -0.414 0.000 1.150 79 P CA 1.398 64.439 63.100 -0.099 0.000 0.800 79 P CB 0.112 31.834 31.700 0.036 0.000 0.787 80 S N -0.293 115.103 115.700 -0.506 0.000 2.355 80 S HA -0.069 4.401 4.470 0.000 0.000 0.222 80 S C 1.992 176.391 174.600 -0.335 0.000 1.031 80 S CA 0.855 58.595 58.200 -0.767 0.000 0.993 80 S CB -0.860 62.213 63.200 -0.211 0.000 0.859 80 S HN 0.019 nan 8.310 nan 0.000 0.453 81 L N 0.916 122.065 121.223 -0.124 0.000 2.156 81 L HA 0.033 4.373 4.340 0.000 0.000 0.208 81 L C 2.867 179.784 176.870 0.078 0.000 1.095 81 L CA 1.118 55.968 54.840 0.016 0.000 0.770 81 L CB -0.524 41.600 42.059 0.107 0.000 0.914 81 L HN 0.353 nan 8.230 nan 0.000 0.439 82 R N 1.066 121.564 120.500 -0.004 0.000 2.073 82 R HA -0.170 4.170 4.340 0.000 0.000 0.234 82 R C 2.248 178.538 176.300 -0.016 0.000 1.134 82 R CA 1.594 57.700 56.100 0.011 0.000 0.952 82 R CB -0.208 30.071 30.300 -0.034 0.000 0.850 82 R HN 0.293 nan 8.270 nan 0.000 0.433 83 I N 0.923 121.421 120.570 -0.120 0.000 2.315 83 I HA -0.255 3.915 4.170 0.000 0.000 0.248 83 I C 2.354 178.399 176.117 -0.119 0.000 1.117 83 I CA 0.517 61.738 61.300 -0.131 0.000 1.404 83 I CB -0.249 37.616 38.000 -0.225 0.000 1.071 83 I HN 0.253 nan 8.210 nan 0.000 0.419 84 L N 0.406 121.540 121.223 -0.149 0.000 2.017 84 L HA -0.242 4.098 4.340 0.000 0.000 0.208 84 L C 2.370 179.078 176.870 -0.269 0.000 1.073 84 L CA 2.067 56.777 54.840 -0.217 0.000 0.745 84 L CB -0.761 41.132 42.059 -0.276 0.000 0.894 84 L HN 0.123 nan 8.230 nan 0.000 0.432 85 Y N -1.506 118.756 120.300 -0.063 0.000 2.373 85 Y HA -0.179 4.371 4.550 0.000 0.000 0.293 85 Y C 2.552 178.426 175.900 -0.044 0.000 1.129 85 Y CA 1.492 59.564 58.100 -0.047 0.000 1.226 85 Y CB -0.264 38.171 38.460 -0.042 0.000 1.000 85 Y HN 0.192 nan 8.280 nan 0.000 0.549 86 M N -0.754 118.878 119.600 0.053 0.000 2.086 86 M HA -0.285 4.195 4.480 0.000 0.000 0.261 86 M C 2.023 178.314 176.300 -0.015 0.000 1.067 86 M CA 1.765 57.075 55.300 0.017 0.000 1.116 86 M CB -0.173 32.422 32.600 -0.007 0.000 1.348 86 M HN 0.300 nan 8.290 nan 0.000 0.407 87 M N -0.897 118.674 119.600 -0.048 0.000 2.346 87 M HA -0.222 4.258 4.480 0.000 0.000 0.263 87 M C 0.964 177.232 176.300 -0.054 0.000 1.064 87 M CA 1.350 56.615 55.300 -0.058 0.000 1.083 87 M CB -0.501 32.051 32.600 -0.081 0.000 1.399 87 M HN 0.194 nan 8.290 nan 0.000 0.435 88 D N 0.157 120.525 120.400 -0.054 0.000 2.350 88 D HA 0.029 4.669 4.640 0.000 0.000 0.213 88 D C 0.043 176.345 176.300 0.002 0.000 1.031 88 D CA 0.087 54.063 54.000 -0.040 0.000 0.861 88 D CB 0.378 41.133 40.800 -0.074 0.000 0.926 88 D HN 0.255 nan 8.370 nan 0.000 0.520 89 E N 0.269 120.478 120.200 0.015 0.000 2.467 89 E HA 0.004 4.354 4.350 0.000 0.000 0.264 89 E C 0.108 176.712 176.600 0.006 0.000 1.020 89 E CA 0.138 56.550 56.400 0.020 0.000 0.945 89 E CB 0.918 30.628 29.700 0.016 0.000 0.942 89 E HN 0.273 nan 8.360 nan 0.000 0.449 90 I N 3.214 123.789 120.570 0.009 0.000 2.533 90 I HA -0.058 4.112 4.170 0.000 0.000 0.284 90 I C 1.353 177.469 176.117 -0.000 0.000 1.109 90 I CA 0.422 61.724 61.300 0.002 0.000 1.412 90 I CB 0.147 38.149 38.000 0.004 0.000 1.396 90 I HN 0.600 nan 8.210 nan 0.000 0.543 91 N N 4.638 123.335 118.700 -0.004 0.000 2.211 91 N HA 0.033 4.773 4.740 0.000 0.000 0.216 91 N C -0.523 174.985 175.510 -0.003 0.000 1.240 91 N CA -0.387 52.660 53.050 -0.005 0.000 0.895 91 N CB 0.436 38.917 38.487 -0.010 0.000 1.102 91 N HN 0.557 nan 8.380 nan 0.000 0.498 92 N N 2.696 121.394 118.700 -0.004 0.000 2.441 92 N HA -0.062 4.678 4.740 0.000 0.000 0.292 92 N C -2.646 172.865 175.510 0.001 0.000 1.378 92 N CA 0.480 53.530 53.050 0.000 0.000 0.651 92 N CB -0.376 38.114 38.487 0.006 0.000 0.926 92 N HN 0.430 nan 8.380 nan 0.000 0.517 93 P HA 0.196 nan 4.420 nan 0.000 0.274 93 P C 0.208 177.517 177.300 0.015 0.000 1.237 93 P CA -0.270 62.828 63.100 -0.003 0.000 0.793 93 P CB 0.859 32.548 31.700 -0.018 0.000 0.977 94 S N 0.036 115.751 115.700 0.025 0.000 2.503 94 S HA 0.144 4.614 4.470 0.000 0.000 0.217 94 S C 0.616 175.269 174.600 0.088 0.000 0.999 94 S CA 0.162 58.398 58.200 0.061 0.000 0.914 94 S CB -0.295 62.942 63.200 0.063 0.000 0.782 94 S HN 0.463 nan 8.310 nan 0.000 0.520 95 L N 0.658 121.909 121.223 0.047 0.000 2.466 95 L HA 0.583 4.923 4.340 0.000 0.000 0.258 95 L C -1.537 175.328 176.870 -0.010 0.000 0.973 95 L CA 0.030 54.903 54.840 0.055 0.000 0.826 95 L CB 2.139 44.245 42.059 0.078 0.000 1.372 95 L HN -0.208 nan 8.230 nan 0.000 0.409 96 T N 3.219 117.756 114.554 -0.029 0.000 2.812 96 T HA 0.755 5.105 4.350 0.000 0.000 0.282 96 T C -1.149 173.483 174.700 -0.112 0.000 0.990 96 T CA -0.365 61.688 62.100 -0.079 0.000 0.960 96 T CB 1.483 70.300 68.868 -0.084 0.000 0.948 96 T HN 0.413 nan 8.240 nan 0.000 0.438 97 V N 3.851 123.645 119.914 -0.200 0.000 2.735 97 V HA 0.557 4.677 4.120 0.000 0.000 0.310 97 V C -0.289 175.617 176.094 -0.313 0.000 1.061 97 V CA -1.032 61.062 62.300 -0.343 0.000 0.913 97 V CB 2.264 33.754 31.823 -0.555 0.000 1.005 97 V HN 0.710 nan 8.190 nan 0.000 0.428 98 K N 1.211 121.438 120.400 -0.287 0.000 2.208 98 K HA 0.761 5.081 4.320 0.000 0.000 0.247 98 K C -0.716 175.691 176.600 -0.322 0.000 0.953 98 K CA -0.541 55.581 56.287 -0.274 0.000 0.837 98 K CB 2.115 34.505 32.500 -0.183 0.000 1.131 98 K HN 0.721 nan 8.250 nan 0.000 0.431 99 T N 2.151 116.452 114.554 -0.421 0.000 2.921 99 T HA 0.486 4.836 4.350 0.000 0.000 0.297 99 T C -1.295 173.207 174.700 -0.330 0.000 1.013 99 T CA -0.839 60.926 62.100 -0.559 0.000 0.990 99 T CB 0.615 68.916 68.868 -0.946 0.000 1.023 99 T HN 0.305 nan 8.240 nan 0.000 0.447 100 M N 3.665 123.119 119.600 -0.244 0.000 2.294 100 M HA 0.458 4.938 4.480 0.000 0.000 0.335 100 M C 0.750 176.846 176.300 -0.339 0.000 1.079 100 M CA -0.665 54.488 55.300 -0.244 0.000 0.982 100 M CB 1.037 33.489 32.600 -0.247 0.000 1.651 100 M HN 0.786 nan 8.290 nan 0.000 0.437 101 G N 2.778 111.302 108.800 -0.459 0.000 2.444 101 G HA2 0.573 4.533 3.960 0.000 0.000 0.268 101 G HA3 0.573 4.533 3.960 0.000 0.000 0.268 101 G C -0.596 173.452 174.900 -1.420 0.000 1.203 101 G CA -0.161 44.291 45.100 -1.081 0.000 0.835 101 G HN 0.771 nan 8.290 nan 0.000 0.543 102 H N -0.036 118.171 119.070 -1.438 0.000 3.008 102 H HA 0.260 4.816 4.556 0.000 0.000 0.354 102 H C -0.832 173.864 175.328 -1.053 0.000 1.252 102 H CA -0.590 54.804 56.048 -1.089 0.000 1.117 102 H CB 1.947 30.836 29.762 -1.454 0.000 1.857 102 H HN 0.424 nan 8.280 nan 0.000 0.547 103 Q N 1.352 120.752 119.800 -0.667 0.000 2.406 103 Q HA 0.149 4.489 4.340 0.000 0.000 0.242 103 Q C -0.834 174.725 176.000 -0.735 0.000 1.036 103 Q CA -0.173 54.890 55.803 -1.233 0.000 0.904 103 Q CB 1.110 28.902 28.738 -1.577 0.000 1.244 103 Q HN 0.350 nan 8.270 nan 0.000 0.478 104 W N 5.335 126.695 121.300 0.100 0.000 2.481 104 W HA 0.234 4.894 4.660 0.000 0.000 0.285 104 W C -0.983 175.471 176.519 -0.108 0.000 1.017 104 W CA -0.618 56.698 57.345 -0.048 0.000 1.499 104 W CB 0.538 30.068 29.460 0.118 0.000 1.381 104 W HN 0.571 nan 8.180 nan 0.000 0.390 105 Y N -0.608 119.465 120.300 -0.378 0.000 2.814 105 Y HA 0.636 5.186 4.550 0.000 0.000 0.348 105 Y C -1.851 173.761 175.900 -0.481 0.000 1.245 105 Y CA -2.440 55.376 58.100 -0.474 0.000 1.086 105 Y CB 0.602 38.454 38.460 -1.014 0.000 1.373 105 Y HN 0.030 nan 8.280 nan 0.000 0.451 106 W N 1.692 123.017 121.300 0.042 0.000 2.627 106 W HA 0.747 5.407 4.660 0.000 0.000 0.339 106 W C -0.553 175.994 176.519 0.046 0.000 1.058 106 W CA -0.604 56.690 57.345 -0.085 0.000 1.223 106 W CB 2.321 31.752 29.460 -0.048 0.000 1.389 106 W HN 0.707 nan 8.180 nan 0.000 0.541 107 S N 1.180 116.930 115.700 0.084 0.000 2.532 107 S HA 0.741 5.211 4.470 0.000 0.000 0.301 107 S C -1.457 172.899 174.600 -0.406 0.000 1.083 107 S CA -0.765 57.466 58.200 0.051 0.000 1.025 107 S CB 1.285 64.608 63.200 0.204 0.000 1.056 107 S HN 0.402 nan 8.310 nan 0.000 0.494 108 Y N 0.027 120.177 120.300 -0.251 0.000 2.536 108 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 108 Y C 0.020 175.772 175.900 -0.247 0.000 1.000 108 Y CA -0.839 57.062 58.100 -0.332 0.000 1.051 108 Y CB 2.172 40.371 38.460 -0.435 0.000 1.259 108 Y HN 0.708 nan 8.280 nan 0.000 0.468 109 E N 1.944 122.136 120.200 -0.013 0.000 2.260 109 E HA 0.300 4.650 4.350 0.000 0.000 0.266 109 E C -1.960 174.698 176.600 0.096 0.000 0.887 109 E CA -0.764 55.688 56.400 0.086 0.000 0.777 109 E CB 1.820 31.527 29.700 0.012 0.000 1.205 109 E HN 0.563 nan 8.360 nan 0.000 0.414 110 Y N 1.372 121.745 120.300 0.121 0.000 2.712 110 Y HA 0.193 4.743 4.550 0.000 0.000 0.328 110 Y C 0.818 176.761 175.900 0.071 0.000 0.995 110 Y CA -0.752 57.434 58.100 0.143 0.000 1.283 110 Y CB 1.280 39.916 38.460 0.293 0.000 1.092 110 Y HN 0.486 nan 8.280 nan 0.000 0.519 111 T N -3.391 111.233 114.554 0.117 0.000 3.269 111 T HA 0.096 4.446 4.350 0.000 0.000 0.269 111 T C 0.594 175.253 174.700 -0.068 0.000 0.993 111 T CA -0.361 61.763 62.100 0.040 0.000 0.909 111 T CB 0.010 68.895 68.868 0.028 0.000 1.115 111 T HN 0.342 nan 8.240 nan 0.000 0.543 112 D N 1.253 121.533 120.400 -0.199 0.000 2.097 112 D HA -0.010 4.630 4.640 0.000 0.000 0.197 112 D C 0.881 176.852 176.300 -0.549 0.000 0.984 112 D CA 1.594 55.295 54.000 -0.498 0.000 0.826 112 D CB 0.113 40.357 40.800 -0.926 0.000 0.973 112 D HN 0.603 nan 8.370 nan 0.000 0.460 113 Y N -0.017 120.336 120.300 0.088 0.000 2.740 113 Y HA 0.267 4.817 4.550 0.000 0.000 0.257 113 Y C 1.147 177.074 175.900 0.045 0.000 1.064 113 Y CA -0.389 57.747 58.100 0.059 0.000 1.351 113 Y CB -0.139 38.353 38.460 0.054 0.000 1.439 113 Y HN -0.312 nan 8.280 nan 0.000 0.488 114 E N 1.115 121.448 120.200 0.223 0.000 2.254 114 E HA 0.178 4.528 4.350 0.000 0.000 0.261 114 E C -1.141 175.514 176.600 0.091 0.000 1.051 114 E CA -0.386 56.086 56.400 0.120 0.000 0.902 114 E CB 0.895 30.646 29.700 0.085 0.000 1.168 114 E HN 0.140 nan 8.360 nan 0.000 0.423 115 D N 1.099 121.539 120.400 0.067 0.000 2.639 115 D HA 0.172 4.812 4.640 0.000 0.000 0.233 115 D C -0.761 175.588 176.300 0.081 0.000 1.161 115 D CA -0.289 53.753 54.000 0.069 0.000 1.003 115 D CB -0.210 40.620 40.800 0.051 0.000 1.034 115 D HN 0.003 nan 8.370 nan 0.000 0.514 116 L N 1.945 123.238 121.223 0.116 0.000 2.292 116 L HA 0.628 4.968 4.340 0.000 0.000 0.284 116 L C -0.313 176.701 176.870 0.239 0.000 1.065 116 L CA -0.177 54.745 54.840 0.137 0.000 0.806 116 L CB 0.883 42.986 42.059 0.074 0.000 1.175 116 L HN 0.195 nan 8.230 nan 0.000 0.431 117 S N 4.473 120.327 115.700 0.256 0.000 2.543 117 S HA 0.858 5.328 4.470 0.000 0.000 0.274 117 S C -1.012 173.795 174.600 0.345 0.000 1.149 117 S CA -0.658 57.683 58.200 0.235 0.000 0.866 117 S CB 0.956 64.237 63.200 0.134 0.000 1.111 117 S HN 0.959 nan 8.310 nan 0.000 0.457 118 F N -0.798 119.320 119.950 0.280 0.000 2.741 118 F HA 0.767 5.294 4.527 0.000 0.000 0.311 118 F C -1.376 174.629 175.800 0.343 0.000 1.149 118 F CA -1.000 57.156 58.000 0.261 0.000 0.930 118 F CB 0.281 39.434 39.000 0.254 0.000 1.312 118 F HN 0.434 nan 8.300 nan 0.000 0.450 119 D N 0.700 121.398 120.400 0.497 0.000 2.294 119 D HA 0.458 5.098 4.640 0.000 0.000 0.250 119 D C -0.980 175.707 176.300 0.644 0.000 1.058 119 D CA -0.191 54.065 54.000 0.427 0.000 0.950 119 D CB 1.897 42.803 40.800 0.176 0.000 1.158 119 D HN 0.584 nan 8.370 nan 0.000 0.453 120 S N 1.196 117.264 115.700 0.615 0.000 2.746 120 S HA 0.370 4.840 4.470 0.000 0.000 0.273 120 S C -1.529 173.369 174.600 0.497 0.000 1.172 120 S CA -0.573 58.018 58.200 0.652 0.000 1.116 120 S CB -0.278 63.435 63.200 0.856 0.000 1.057 120 S HN 0.256 nan 8.310 nan 0.000 0.483 121 Y N 2.584 123.085 120.300 0.335 0.000 2.457 121 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 121 Y C 0.603 176.661 175.900 0.263 0.000 1.119 121 Y CA -0.985 57.286 58.100 0.286 0.000 1.143 121 Y CB 1.471 40.027 38.460 0.159 0.000 1.230 121 Y HN 0.554 nan 8.280 nan 0.000 0.469 122 M N 3.696 123.562 119.600 0.444 0.000 2.228 122 M HA 0.211 4.691 4.480 0.000 0.000 0.351 122 M C -0.968 175.487 176.300 0.258 0.000 1.233 122 M CA -0.302 55.197 55.300 0.331 0.000 1.129 122 M CB 0.245 33.040 32.600 0.326 0.000 1.604 122 M HN 0.437 nan 8.290 nan 0.000 0.457 123 I N 7.534 128.224 120.570 0.200 0.000 2.505 123 I HA 0.198 4.368 4.170 0.000 0.000 0.287 123 I C -1.980 174.197 176.117 0.100 0.000 1.104 123 I CA -1.965 59.417 61.300 0.136 0.000 1.387 123 I CB -0.022 38.048 38.000 0.116 0.000 1.404 123 I HN 0.500 nan 8.210 nan 0.000 0.528 124 P HA 0.039 nan 4.420 nan 0.000 0.266 124 P C 1.019 178.326 177.300 0.012 0.000 1.193 124 P CA 0.201 63.310 63.100 0.016 0.000 0.770 124 P CB 0.507 32.206 31.700 -0.003 0.000 0.836 125 T N 0.255 114.802 114.554 -0.011 0.000 2.803 125 T HA -0.163 4.187 4.350 0.000 0.000 0.269 125 T C 1.729 176.428 174.700 -0.001 0.000 1.052 125 T CA 2.043 64.142 62.100 -0.001 0.000 1.136 125 T CB -0.622 68.237 68.868 -0.014 0.000 0.864 125 T HN 0.599 nan 8.240 nan 0.000 0.467 126 S N 1.314 117.007 115.700 -0.011 0.000 2.481 126 S HA -0.009 4.461 4.470 0.000 0.000 0.231 126 S C 1.414 176.014 174.600 -0.000 0.000 0.996 126 S CA 0.589 58.784 58.200 -0.008 0.000 0.942 126 S CB -0.237 62.953 63.200 -0.016 0.000 0.768 126 S HN 0.605 nan 8.310 nan 0.000 0.520 127 E N 0.502 120.706 120.200 0.007 0.000 2.501 127 E HA 0.320 4.670 4.350 0.000 0.000 0.200 127 E C -0.517 176.097 176.600 0.023 0.000 1.016 127 E CA -0.319 56.089 56.400 0.013 0.000 0.921 127 E CB 0.313 30.022 29.700 0.014 0.000 1.034 127 E HN 0.510 nan 8.360 nan 0.000 0.468 128 L N 2.192 123.430 121.223 0.024 0.000 2.453 128 L HA 0.104 4.444 4.340 0.000 0.000 0.272 128 L C 0.529 177.414 176.870 0.024 0.000 1.182 128 L CA 0.292 55.150 54.840 0.031 0.000 0.858 128 L CB 0.354 42.431 42.059 0.030 0.000 1.120 128 L HN -0.107 nan 8.230 nan 0.000 0.474 129 K N 3.699 124.116 120.400 0.028 0.000 2.144 129 K HA 0.329 4.649 4.320 0.000 0.000 0.270 129 K C -2.285 174.326 176.600 0.018 0.000 1.005 129 K CA -1.815 54.485 56.287 0.021 0.000 0.932 129 K CB 0.390 32.904 32.500 0.023 0.000 1.021 129 K HN 0.259 nan 8.250 nan 0.000 0.462 130 P HA -0.132 nan 4.420 nan 0.000 0.260 130 P C 0.527 177.832 177.300 0.009 0.000 1.172 130 P CA 1.316 64.421 63.100 0.010 0.000 0.760 130 P CB 0.293 31.997 31.700 0.007 0.000 0.773 131 G N 1.848 110.652 108.800 0.007 0.000 2.176 131 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 131 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 131 G C 0.099 175.002 174.900 0.006 0.000 0.979 131 G CA -0.333 44.769 45.100 0.004 0.000 0.641 131 G HN 0.544 nan 8.290 nan 0.000 0.530 132 E N -0.114 120.095 120.200 0.015 0.000 2.313 132 E HA 0.530 4.880 4.350 0.000 0.000 0.272 132 E C 0.407 177.013 176.600 0.011 0.000 1.038 132 E CA -0.659 55.756 56.400 0.025 0.000 0.863 132 E CB 0.945 30.672 29.700 0.044 0.000 1.060 132 E HN 0.304 nan 8.360 nan 0.000 0.402 133 L N 3.116 124.338 121.223 -0.002 0.000 2.313 133 L HA 0.250 4.590 4.340 0.000 0.000 0.282 133 L C 0.813 177.689 176.870 0.011 0.000 1.092 133 L CA -0.151 54.669 54.840 -0.033 0.000 0.831 133 L CB 0.267 42.239 42.059 -0.144 0.000 1.159 133 L HN 0.322 nan 8.230 nan 0.000 0.442 134 R N 3.903 124.412 120.500 0.015 0.000 2.538 134 R HA 0.103 4.443 4.340 0.000 0.000 0.282 134 R C 0.761 177.103 176.300 0.071 0.000 1.009 134 R CA 0.156 56.282 56.100 0.044 0.000 1.063 134 R CB 0.240 30.561 30.300 0.035 0.000 0.945 134 R HN 0.753 nan 8.270 nan 0.000 0.414 135 L N 2.462 123.758 121.223 0.122 0.000 5.174 135 L HA -0.360 3.980 4.340 0.000 0.000 0.420 135 L C 0.777 177.752 176.870 0.175 0.000 0.973 135 L CA 0.794 55.747 54.840 0.189 0.000 1.381 135 L CB -1.282 40.893 42.059 0.193 0.000 1.819 135 L HN 0.722 nan 8.230 nan 0.000 0.645 136 L N -0.931 120.377 121.223 0.142 0.000 2.537 136 L HA 0.200 4.540 4.340 0.000 0.000 0.224 136 L C 1.243 178.318 176.870 0.341 0.000 1.065 136 L CA 0.064 55.023 54.840 0.199 0.000 0.860 136 L CB 0.150 42.219 42.059 0.017 0.000 1.086 136 L HN 0.122 nan 8.230 nan 0.000 0.482 137 E N 1.660 122.023 120.200 0.272 0.000 2.366 137 E HA 0.276 4.626 4.350 0.000 0.000 0.266 137 E C -0.343 176.397 176.600 0.232 0.000 1.051 137 E CA -0.003 56.560 56.400 0.272 0.000 0.884 137 E CB 1.986 31.801 29.700 0.191 0.000 1.006 137 E HN -0.044 nan 8.360 nan 0.000 0.417 138 V N -1.090 118.947 119.914 0.206 0.000 2.960 138 V HA 0.265 4.385 4.120 0.000 0.000 0.315 138 V C 0.770 176.981 176.094 0.195 0.000 1.087 138 V CA -0.805 61.635 62.300 0.234 0.000 0.982 138 V CB 1.873 33.858 31.823 0.269 0.000 1.039 138 V HN 0.564 nan 8.190 nan 0.000 0.437 139 D N 1.776 122.310 120.400 0.224 0.000 2.097 139 D HA -0.097 4.543 4.640 0.000 0.000 0.197 139 D C 0.266 176.658 176.300 0.153 0.000 0.984 139 D CA 1.264 55.366 54.000 0.170 0.000 0.826 139 D CB -0.453 40.447 40.800 0.167 0.000 0.973 139 D HN 0.587 nan 8.370 nan 0.000 0.460 140 N N 0.701 119.533 118.700 0.220 0.000 2.483 140 N HA 0.275 5.015 4.740 0.000 0.000 0.267 140 N C -0.478 175.164 175.510 0.219 0.000 0.998 140 N CA -0.463 52.685 53.050 0.163 0.000 0.918 140 N CB 1.884 40.466 38.487 0.159 0.000 1.215 140 N HN 0.120 nan 8.380 nan 0.000 0.500 141 R N 0.145 120.691 120.500 0.075 0.000 2.577 141 R HA 0.412 4.752 4.340 0.000 0.000 0.269 141 R C -0.006 176.305 176.300 0.018 0.000 1.084 141 R CA -0.660 55.446 56.100 0.010 0.000 1.163 141 R CB 0.871 31.105 30.300 -0.109 0.000 1.100 141 R HN 0.167 nan 8.270 nan 0.000 0.547 142 V N 3.097 122.966 119.914 -0.076 0.000 2.299 142 V HA 0.081 4.201 4.120 0.000 0.000 0.255 142 V C 0.102 176.128 176.094 -0.113 0.000 1.100 142 V CA -0.438 61.830 62.300 -0.053 0.000 0.938 142 V CB 0.593 32.262 31.823 -0.256 0.000 1.139 142 V HN 0.427 nan 8.190 nan 0.000 0.490 143 V N 7.064 126.748 119.914 -0.383 0.000 2.572 143 V HA 0.332 4.452 4.120 0.000 0.000 0.291 143 V C 0.132 176.175 176.094 -0.085 0.000 1.039 143 V CA 0.203 62.159 62.300 -0.573 0.000 1.055 143 V CB 0.786 31.618 31.823 -1.651 0.000 0.969 143 V HN 0.615 nan 8.190 nan 0.000 0.482 144 L N 6.493 127.658 121.223 -0.096 0.000 2.424 144 L HA 0.555 4.895 4.340 0.000 0.000 0.258 144 L C -2.678 174.027 176.870 -0.274 0.000 0.995 144 L CA -1.866 52.822 54.840 -0.253 0.000 0.821 144 L CB 3.301 45.281 42.059 -0.131 0.000 1.383 144 L HN 0.376 nan 8.230 nan 0.000 0.410 145 P HA 0.185 nan 4.420 nan 0.000 0.286 145 P C -0.888 176.354 177.300 -0.096 0.000 1.269 145 P CA -0.513 62.475 63.100 -0.186 0.000 0.787 145 P CB 1.058 32.632 31.700 -0.209 0.000 0.920 146 M N 0.625 120.210 119.600 -0.024 0.000 2.198 146 M HA 0.231 4.711 4.480 0.000 0.000 0.315 146 M C 0.334 176.627 176.300 -0.011 0.000 1.134 146 M CA 0.273 55.565 55.300 -0.013 0.000 1.171 146 M CB -0.162 32.446 32.600 0.014 0.000 1.413 146 M HN 0.375 nan 8.290 nan 0.000 0.467 147 E N -0.744 119.446 120.200 -0.017 0.000 2.722 147 E HA -0.195 4.155 4.350 0.000 0.000 0.265 147 E C -1.092 175.501 176.600 -0.011 0.000 1.081 147 E CA 0.836 57.229 56.400 -0.011 0.000 0.781 147 E CB -1.527 28.175 29.700 0.004 0.000 1.372 147 E HN 0.698 nan 8.360 nan 0.000 0.423 148 M N -0.129 119.456 119.600 -0.025 0.000 2.457 148 M HA 0.242 4.722 4.480 0.000 0.000 0.300 148 M C -0.089 176.192 176.300 -0.033 0.000 1.141 148 M CA -0.611 54.675 55.300 -0.022 0.000 0.901 148 M CB 2.191 34.776 32.600 -0.024 0.000 1.687 148 M HN -0.221 nan 8.290 nan 0.000 0.449 149 T N 3.964 118.505 114.554 -0.022 0.000 2.738 149 T HA 0.461 4.811 4.350 0.000 0.000 0.293 149 T C -0.166 174.516 174.700 -0.031 0.000 0.913 149 T CA 0.142 62.226 62.100 -0.026 0.000 1.103 149 T CB -0.486 68.372 68.868 -0.017 0.000 0.880 149 T HN 0.348 nan 8.240 nan 0.000 0.526 150 I N 3.013 123.555 120.570 -0.046 0.000 2.493 150 I HA 0.465 4.635 4.170 0.000 0.000 0.298 150 I C 0.472 176.551 176.117 -0.063 0.000 0.998 150 I CA -1.012 60.254 61.300 -0.057 0.000 1.137 150 I CB 1.835 39.788 38.000 -0.079 0.000 1.310 150 I HN 0.330 nan 8.210 nan 0.000 0.445 151 R N 6.532 126.988 120.500 -0.073 0.000 2.229 151 R HA 0.489 4.829 4.340 0.000 0.000 0.328 151 R C -1.154 175.065 176.300 -0.135 0.000 1.009 151 R CA -0.600 55.448 56.100 -0.087 0.000 0.864 151 R CB 0.834 31.090 30.300 -0.074 0.000 1.085 151 R HN 0.525 nan 8.270 nan 0.000 0.453 152 M N 6.037 125.540 119.600 -0.161 0.000 2.238 152 M HA 0.354 4.834 4.480 0.000 0.000 0.350 152 M C -0.838 175.309 176.300 -0.256 0.000 1.138 152 M CA -0.661 54.476 55.300 -0.271 0.000 1.040 152 M CB 1.522 33.908 32.600 -0.356 0.000 1.639 152 M HN 0.556 nan 8.290 nan 0.000 0.451 153 L N 3.740 124.792 121.223 -0.285 0.000 2.341 153 L HA 0.720 5.060 4.340 0.000 0.000 0.278 153 L C -0.749 175.948 176.870 -0.287 0.000 1.005 153 L CA -0.900 53.806 54.840 -0.224 0.000 0.818 153 L CB 2.028 43.984 42.059 -0.171 0.000 1.259 153 L HN 0.334 nan 8.230 nan 0.000 0.418 154 V N 1.798 121.578 119.914 -0.223 0.000 2.588 154 V HA 0.706 4.826 4.120 0.000 0.000 0.304 154 V C -0.233 175.798 176.094 -0.105 0.000 1.042 154 V CA -0.318 61.857 62.300 -0.208 0.000 0.877 154 V CB 1.810 33.539 31.823 -0.156 0.000 0.996 154 V HN 0.854 nan 8.190 nan 0.000 0.425 155 S N 2.207 117.852 115.700 -0.092 0.000 2.790 155 S HA 0.851 5.321 4.470 0.000 0.000 0.292 155 S C -1.047 173.504 174.600 -0.081 0.000 1.197 155 S CA 0.004 58.161 58.200 -0.072 0.000 0.851 155 S CB 2.097 65.240 63.200 -0.095 0.000 1.217 155 S HN 1.085 nan 8.310 nan 0.000 0.526 156 S N -0.445 115.186 115.700 -0.115 0.000 2.588 156 S HA 0.548 5.018 4.470 0.000 0.000 0.275 156 S C -0.904 173.561 174.600 -0.225 0.000 1.130 156 S CA -0.410 57.678 58.200 -0.188 0.000 0.855 156 S CB 1.775 64.947 63.200 -0.045 0.000 1.116 156 S HN 0.699 nan 8.310 nan 0.000 0.472 157 E N 0.768 120.757 120.200 -0.351 0.000 2.538 157 E HA 0.163 4.513 4.350 0.000 0.000 0.207 157 E C -0.510 175.996 176.600 -0.157 0.000 1.002 157 E CA 0.196 56.458 56.400 -0.230 0.000 0.952 157 E CB 0.454 30.031 29.700 -0.204 0.000 1.031 157 E HN 0.750 nan 8.360 nan 0.000 0.476 158 D N -1.302 119.003 120.400 -0.159 0.000 2.640 158 D HA 0.001 4.641 4.640 0.000 0.000 0.120 158 D C 0.652 176.872 176.300 -0.134 0.000 1.354 158 D CA -0.115 53.809 54.000 -0.127 0.000 1.528 158 D CB -0.116 40.599 40.800 -0.142 0.000 1.963 158 D HN -0.073 nan 8.370 nan 0.000 0.191 159 V N -0.540 119.264 119.914 -0.184 0.000 3.610 159 V HA 0.544 4.664 4.120 0.000 0.000 0.285 159 V C 0.462 176.348 176.094 -0.346 0.000 1.012 159 V CA -1.141 61.009 62.300 -0.250 0.000 0.975 159 V CB 0.124 31.779 31.823 -0.281 0.000 1.247 159 V HN 0.354 nan 8.190 nan 0.000 0.424 160 L N 1.689 122.712 121.223 -0.334 0.000 2.417 160 L HA 0.502 4.842 4.340 0.000 0.000 0.268 160 L C 0.294 176.849 176.870 -0.524 0.000 1.158 160 L CA 0.008 54.683 54.840 -0.276 0.000 0.819 160 L CB 0.099 42.062 42.059 -0.160 0.000 1.112 160 L HN 0.763 nan 8.230 nan 0.000 0.458 161 H N 0.426 119.477 119.070 -0.032 0.000 2.942 161 H HA 0.461 5.017 4.556 0.000 0.000 0.316 161 H C -1.238 174.212 175.328 0.203 0.000 1.323 161 H CA -0.730 55.335 56.048 0.029 0.000 1.144 161 H CB 2.237 31.882 29.762 -0.195 0.000 1.866 161 H HN 0.440 nan 8.280 nan 0.000 0.545 162 S N 0.285 116.304 115.700 0.532 0.000 2.668 162 S HA 0.186 4.656 4.470 0.000 0.000 0.277 162 S C -1.860 173.069 174.600 0.549 0.000 1.170 162 S CA -0.653 57.817 58.200 0.450 0.000 0.994 162 S CB 0.633 63.986 63.200 0.254 0.000 1.051 162 S HN 0.488 nan 8.310 nan 0.000 0.484 163 W N 5.667 127.066 121.300 0.166 0.000 2.387 163 W HA 0.651 5.311 4.660 0.000 0.000 0.310 163 W C -0.178 176.272 176.519 -0.115 0.000 1.181 163 W CA -0.008 57.203 57.345 -0.222 0.000 1.333 163 W CB 0.528 29.710 29.460 -0.464 0.000 1.286 163 W HN 0.805 nan 8.180 nan 0.000 0.455 164 A N 4.419 126.991 122.820 -0.413 0.000 2.386 164 A HA 0.822 5.142 4.320 0.000 0.000 0.311 164 A C -1.744 175.534 177.584 -0.510 0.000 1.068 164 A CA -0.733 51.106 52.037 -0.329 0.000 0.743 164 A CB 1.841 20.773 19.000 -0.112 0.000 1.258 164 A HN 0.372 nan 8.150 nan 0.000 0.429 165 V N 4.033 123.726 119.914 -0.368 0.000 2.516 165 V HA 0.228 4.348 4.120 0.000 0.000 0.271 165 V C -2.072 173.936 176.094 -0.143 0.000 0.992 165 V CA -0.788 61.339 62.300 -0.288 0.000 0.857 165 V CB 1.402 33.013 31.823 -0.354 0.000 1.047 165 V HN 0.754 nan 8.190 nan 0.000 0.455 166 P HA -0.171 nan 4.420 nan 0.000 0.216 166 P C 1.745 179.016 177.300 -0.048 0.000 1.157 166 P CA 1.895 64.973 63.100 -0.037 0.000 0.880 166 P CB 0.221 31.928 31.700 0.011 0.000 0.791 167 S N -0.811 114.877 115.700 -0.020 0.000 2.419 167 S HA -0.117 4.353 4.470 0.000 0.000 0.235 167 S C 1.703 176.223 174.600 -0.132 0.000 1.019 167 S CA 1.117 59.298 58.200 -0.031 0.000 0.982 167 S CB -1.032 62.209 63.200 0.068 0.000 0.789 167 S HN 0.157 nan 8.310 nan 0.000 0.490 168 L N 0.570 121.703 121.223 -0.150 0.000 2.640 168 L HA 0.307 4.647 4.340 0.000 0.000 0.230 168 L C 1.396 178.188 176.870 -0.131 0.000 1.123 168 L CA 0.191 54.931 54.840 -0.167 0.000 0.900 168 L CB -0.198 41.761 42.059 -0.166 0.000 1.146 168 L HN 0.493 nan 8.230 nan 0.000 0.484 169 G N 1.353 110.076 108.800 -0.129 0.000 2.256 169 G HA2 -0.252 3.708 3.960 0.000 0.000 0.272 169 G HA3 -0.252 3.708 3.960 0.000 0.000 0.272 169 G C -0.224 174.628 174.900 -0.080 0.000 1.076 169 G CA -0.069 44.955 45.100 -0.127 0.000 0.882 169 G HN 0.221 nan 8.290 nan 0.000 0.497 170 L N -0.818 120.364 121.223 -0.069 0.000 2.346 170 L HA 0.864 5.204 4.340 0.000 0.000 0.274 170 L C 0.202 177.058 176.870 -0.023 0.000 1.007 170 L CA -0.998 53.827 54.840 -0.025 0.000 0.818 170 L CB 2.475 44.538 42.059 0.007 0.000 1.284 170 L HN 0.177 nan 8.230 nan 0.000 0.424 171 K N 1.638 122.058 120.400 0.033 0.000 2.610 171 K HA 0.376 4.696 4.320 0.000 0.000 0.274 171 K C -1.748 174.907 176.600 0.091 0.000 1.049 171 K CA -0.231 56.090 56.287 0.056 0.000 0.945 171 K CB 1.730 34.251 32.500 0.035 0.000 1.313 171 K HN 0.616 nan 8.250 nan 0.000 0.463 172 T N 2.845 117.490 114.554 0.151 0.000 2.881 172 T HA 0.229 4.579 4.350 0.000 0.000 0.291 172 T C -1.171 173.624 174.700 0.158 0.000 0.990 172 T CA -0.712 61.463 62.100 0.125 0.000 0.976 172 T CB 1.214 70.148 68.868 0.109 0.000 0.970 172 T HN 0.424 nan 8.240 nan 0.000 0.438 173 D N 2.519 122.988 120.400 0.115 0.000 2.414 173 D HA 0.403 5.043 4.640 0.000 0.000 0.242 173 D C 0.046 176.425 176.300 0.133 0.000 1.129 173 D CA -0.015 54.064 54.000 0.132 0.000 0.885 173 D CB 0.730 41.575 40.800 0.075 0.000 1.198 173 D HN 0.636 nan 8.370 nan 0.000 0.437 174 A N 2.960 125.893 122.820 0.188 0.000 2.341 174 A HA 0.494 4.814 4.320 0.000 0.000 0.326 174 A C -0.153 177.472 177.584 0.068 0.000 1.402 174 A CA -0.561 51.572 52.037 0.160 0.000 0.957 174 A CB -0.213 18.975 19.000 0.313 0.000 1.151 174 A HN 0.496 nan 8.150 nan 0.000 0.533 175 I N 4.905 125.485 120.570 0.015 0.000 2.362 175 I HA 0.331 4.501 4.170 0.000 0.000 0.289 175 I C -2.107 173.985 176.117 -0.041 0.000 0.994 175 I CA -2.405 58.883 61.300 -0.020 0.000 1.158 175 I CB 2.417 40.406 38.000 -0.019 0.000 1.315 175 I HN 0.436 nan 8.210 nan 0.000 0.451 176 P HA 0.051 nan 4.420 nan 0.000 0.268 176 P C 0.756 178.024 177.300 -0.053 0.000 1.204 176 P CA 0.563 63.623 63.100 -0.066 0.000 0.768 176 P CB 0.938 32.594 31.700 -0.074 0.000 0.842 177 G N 1.896 110.664 108.800 -0.053 0.000 2.179 177 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 177 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 177 G C 0.205 175.081 174.900 -0.040 0.000 0.977 177 G CA 0.085 45.160 45.100 -0.043 0.000 0.641 177 G HN 0.812 nan 8.290 nan 0.000 0.533 178 R N -0.742 119.733 120.500 -0.043 0.000 2.744 178 R HA 0.705 5.045 4.340 0.000 0.000 0.279 178 R C -1.615 174.657 176.300 -0.047 0.000 0.977 178 R CA -1.073 55.004 56.100 -0.039 0.000 0.906 178 R CB 1.163 31.444 30.300 -0.032 0.000 1.197 178 R HN 0.291 nan 8.270 nan 0.000 0.463 179 L N 4.041 125.235 121.223 -0.048 0.000 2.337 179 L HA 0.435 4.775 4.340 0.000 0.000 0.269 179 L C -1.321 175.514 176.870 -0.058 0.000 1.018 179 L CA -0.463 54.341 54.840 -0.060 0.000 0.876 179 L CB 0.995 43.018 42.059 -0.061 0.000 1.236 179 L HN 0.544 nan 8.230 nan 0.000 0.436 180 N N 3.295 121.960 118.700 -0.058 0.000 2.499 180 N HA 0.250 4.990 4.740 0.000 0.000 0.281 180 N C -0.720 174.748 175.510 -0.070 0.000 1.098 180 N CA -0.102 52.918 53.050 -0.050 0.000 0.979 180 N CB 1.454 39.925 38.487 -0.028 0.000 1.121 180 N HN 0.598 nan 8.380 nan 0.000 0.466 181 Q N 0.727 120.491 119.800 -0.060 0.000 2.274 181 Q HA 0.546 4.886 4.340 0.000 0.000 0.260 181 Q C -1.067 174.900 176.000 -0.055 0.000 0.974 181 Q CA -0.481 55.280 55.803 -0.070 0.000 0.876 181 Q CB 1.367 30.069 28.738 -0.061 0.000 1.297 181 Q HN 0.553 nan 8.270 nan 0.000 0.446 182 T N 0.981 115.498 114.554 -0.063 0.000 2.853 182 T HA 0.499 4.849 4.350 0.000 0.000 0.311 182 T C -1.362 173.311 174.700 -0.044 0.000 1.307 182 T CA -0.377 61.701 62.100 -0.037 0.000 1.019 182 T CB 1.639 70.506 68.868 -0.001 0.000 1.264 182 T HN 0.739 nan 8.240 nan 0.000 0.497 183 T N 1.731 116.266 114.554 -0.031 0.000 2.855 183 T HA 0.769 5.119 4.350 0.000 0.000 0.281 183 T C -0.633 174.054 174.700 -0.022 0.000 1.007 183 T CA -0.834 61.245 62.100 -0.034 0.000 1.009 183 T CB 1.308 70.155 68.868 -0.034 0.000 0.983 183 T HN 0.652 nan 8.240 nan 0.000 0.455 184 L N 3.267 124.475 121.223 -0.025 0.000 2.381 184 L HA 0.824 5.164 4.340 0.000 0.000 0.268 184 L C -1.360 175.483 176.870 -0.044 0.000 0.997 184 L CA -1.079 53.749 54.840 -0.021 0.000 0.818 184 L CB 2.025 44.093 42.059 0.015 0.000 1.310 184 L HN 0.766 nan 8.230 nan 0.000 0.416 185 M N 4.596 124.159 119.600 -0.061 0.000 2.272 185 M HA 0.196 4.676 4.480 0.000 0.000 0.240 185 M C -1.580 174.664 176.300 -0.094 0.000 0.991 185 M CA -0.034 55.227 55.300 -0.066 0.000 1.008 185 M CB 1.478 34.047 32.600 -0.051 0.000 2.221 185 M HN 0.626 nan 8.290 nan 0.000 0.469 186 S N 1.600 117.236 115.700 -0.105 0.000 2.499 186 S HA 0.475 4.945 4.470 0.000 0.000 0.279 186 S C 0.857 175.402 174.600 -0.092 0.000 1.219 186 S CA -0.181 57.930 58.200 -0.149 0.000 1.062 186 S CB 0.919 64.013 63.200 -0.178 0.000 0.978 186 S HN 0.695 nan 8.310 nan 0.000 0.489 187 S N 4.284 119.928 115.700 -0.093 0.000 2.527 187 S HA 0.195 4.665 4.470 0.000 0.000 0.222 187 S C 0.557 175.148 174.600 -0.015 0.000 0.985 187 S CA 0.372 58.546 58.200 -0.044 0.000 0.921 187 S CB -0.004 63.173 63.200 -0.038 0.000 0.772 187 S HN 0.666 nan 8.310 nan 0.000 0.529 188 R N 0.588 121.083 120.500 -0.009 0.000 2.799 188 R HA 0.428 4.768 4.340 0.000 0.000 0.270 188 R C -3.110 173.263 176.300 0.122 0.000 1.010 188 R CA -2.123 54.012 56.100 0.058 0.000 0.916 188 R CB 1.138 31.498 30.300 0.101 0.000 1.228 188 R HN 0.005 nan 8.270 nan 0.000 0.469 189 P HA 0.413 nan 4.420 nan 0.000 0.278 189 P C -0.186 177.189 177.300 0.125 0.000 1.266 189 P CA -0.027 63.128 63.100 0.092 0.000 0.807 189 P CB 1.332 33.040 31.700 0.013 0.000 1.094 190 G N -0.685 108.121 108.800 0.010 0.000 2.346 190 G HA2 0.167 4.127 3.960 0.000 0.000 0.294 190 G HA3 0.167 4.127 3.960 0.000 0.000 0.294 190 G C -2.042 172.593 174.900 -0.441 0.000 1.294 190 G CA -0.847 44.115 45.100 -0.228 0.000 0.962 190 G HN 0.474 nan 8.290 nan 0.000 0.508 191 L N 0.211 121.029 121.223 -0.676 0.000 2.313 191 L HA 0.653 4.993 4.340 0.000 0.000 0.283 191 L C -1.121 175.226 176.870 -0.871 0.000 1.013 191 L CA -0.768 53.718 54.840 -0.589 0.000 0.816 191 L CB 1.704 43.585 42.059 -0.298 0.000 1.236 191 L HN 0.566 nan 8.230 nan 0.000 0.419 192 Y N 1.952 122.140 120.300 -0.188 0.000 2.338 192 Y HA 0.481 5.031 4.550 0.000 0.000 0.333 192 Y C -0.554 175.227 175.900 -0.197 0.000 0.968 192 Y CA -0.696 57.360 58.100 -0.073 0.000 1.123 192 Y CB 1.488 39.905 38.460 -0.072 0.000 1.165 192 Y HN 0.336 nan 8.280 nan 0.000 0.452 193 Y N 1.075 121.395 120.300 0.032 0.000 2.453 193 Y HA 0.833 5.383 4.550 0.000 0.000 0.326 193 Y C 0.737 176.591 175.900 -0.076 0.000 1.186 193 Y CA -0.942 57.141 58.100 -0.028 0.000 1.200 193 Y CB 2.127 40.577 38.460 -0.017 0.000 1.247 193 Y HN 0.709 nan 8.280 nan 0.000 0.482 194 G N 0.588 109.411 108.800 0.038 0.000 2.623 194 G HA2 0.603 4.563 3.960 0.000 0.000 0.290 194 G HA3 0.603 4.563 3.960 0.000 0.000 0.290 194 G C -2.113 172.765 174.900 -0.036 0.000 1.437 194 G CA -0.965 44.084 45.100 -0.085 0.000 0.798 194 G HN 0.477 nan 8.290 nan 0.000 0.488 195 Q N -0.968 118.816 119.800 -0.027 0.000 2.421 195 Q HA 0.432 4.772 4.340 0.000 0.000 0.280 195 Q C -0.628 175.451 176.000 0.132 0.000 1.085 195 Q CA -0.794 55.046 55.803 0.061 0.000 0.807 195 Q CB 2.970 31.716 28.738 0.013 0.000 1.405 195 Q HN 0.742 nan 8.270 nan 0.000 0.419 196 C N 1.359 120.833 119.300 0.289 0.000 2.517 196 C HA 0.055 4.515 4.460 0.000 0.000 0.403 196 C C 0.702 175.874 174.990 0.304 0.000 1.467 196 C CA 0.394 59.681 59.018 0.448 0.000 1.542 196 C CB -0.927 27.082 27.740 0.449 0.000 2.482 196 C HN 0.743 nan 8.230 nan 0.000 0.610 197 S N 3.597 119.498 115.700 0.335 0.000 2.506 197 S HA 0.270 4.740 4.470 0.000 0.000 0.245 197 S C -0.405 174.346 174.600 0.252 0.000 1.088 197 S CA -0.032 58.324 58.200 0.260 0.000 1.099 197 S CB -0.316 62.975 63.200 0.151 0.000 0.805 197 S HN 0.868 nan 8.310 nan 0.000 0.461 198 E N 1.385 121.762 120.200 0.295 0.000 2.343 198 E HA 0.287 4.637 4.350 0.000 0.000 0.288 198 E C -0.760 175.680 176.600 -0.267 0.000 0.907 198 E CA -0.420 56.006 56.400 0.042 0.000 0.792 198 E CB 0.855 30.570 29.700 0.025 0.000 1.275 198 E HN 0.285 nan 8.360 nan 0.000 0.402 199 I N 4.877 125.103 120.570 -0.573 0.000 2.919 199 I HA -0.089 4.081 4.170 0.000 0.000 0.299 199 I C 0.392 176.221 176.117 -0.480 0.000 1.221 199 I CA 0.664 61.392 61.300 -0.952 0.000 1.424 199 I CB 0.135 37.854 38.000 -0.469 0.000 1.358 199 I HN 0.853 nan 8.210 nan 0.000 0.551 200 C N 4.982 124.080 119.300 -0.337 0.000 3.365 200 C HA 0.787 5.247 4.460 0.000 0.000 0.266 200 C C 0.620 175.772 174.990 0.270 0.000 1.631 200 C CA 0.009 58.973 59.018 -0.091 0.000 1.789 200 C CB -1.147 26.509 27.740 -0.140 0.000 3.088 200 C HN 1.256 nan 8.230 nan 0.000 0.547 201 G N 1.377 110.298 108.800 0.202 0.000 2.447 201 G HA2 -0.005 3.955 3.960 0.000 0.000 0.220 201 G HA3 -0.005 3.955 3.960 0.000 0.000 0.220 201 G C 0.578 175.532 174.900 0.091 0.000 1.261 201 G CA -0.007 45.275 45.100 0.305 0.000 1.000 201 G HN 0.443 nan 8.290 nan 0.000 0.515 202 S N 0.457 116.106 115.700 -0.086 0.000 2.400 202 S HA -0.162 4.308 4.470 0.000 0.000 0.234 202 S C 1.411 175.604 174.600 -0.677 0.000 1.049 202 S CA 2.035 59.957 58.200 -0.463 0.000 1.039 202 S CB -0.220 62.658 63.200 -0.537 0.000 0.856 202 S HN 0.614 nan 8.310 nan 0.000 0.465 203 N N -0.216 117.658 118.700 -1.376 0.000 2.480 203 N HA 0.156 4.896 4.740 0.000 0.000 0.281 203 N C 0.521 175.866 175.510 -0.275 0.000 1.381 203 N CA -0.066 52.582 53.050 -0.670 0.000 0.903 203 N CB 0.384 38.571 38.487 -0.500 0.000 1.274 203 N HN 0.421 nan 8.380 nan 0.000 0.505 204 H N 0.708 119.627 119.070 -0.250 0.000 2.390 204 H HA 0.016 4.572 4.556 0.000 0.000 0.298 204 H C 1.218 176.460 175.328 -0.145 0.000 1.106 204 H CA 1.974 58.004 56.048 -0.030 0.000 1.297 204 H CB 0.239 29.986 29.762 -0.023 0.000 1.375 204 H HN -0.001 nan 8.280 nan 0.000 0.509 205 S N -0.778 114.566 115.700 -0.594 0.000 2.515 205 S HA 0.016 4.486 4.470 0.000 0.000 0.231 205 S C 0.148 174.222 174.600 -0.878 0.000 0.987 205 S CA 0.554 58.194 58.200 -0.932 0.000 0.936 205 S CB -0.026 62.359 63.200 -1.358 0.000 0.766 205 S HN 0.436 nan 8.310 nan 0.000 0.528 206 F N 1.749 121.692 119.950 -0.011 0.000 2.831 206 F HA 0.439 4.966 4.527 0.000 0.000 0.355 206 F C 0.188 176.077 175.800 0.149 0.000 1.341 206 F CA -0.629 57.408 58.000 0.060 0.000 1.201 206 F CB -0.053 38.970 39.000 0.038 0.000 1.058 206 F HN 0.055 nan 8.300 nan 0.000 0.514 207 M N 0.509 120.272 119.600 0.271 0.000 3.093 207 M HA 0.457 4.937 4.480 0.000 0.000 0.336 207 M C -3.321 173.241 176.300 0.437 0.000 1.637 207 M CA -1.563 53.924 55.300 0.313 0.000 0.543 207 M CB 0.941 33.645 32.600 0.172 0.000 1.571 207 M HN -0.235 nan 8.290 nan 0.000 0.431 208 P HA 0.441 nan 4.420 nan 0.000 0.274 208 P C -0.777 176.724 177.300 0.335 0.000 1.256 208 P CA -0.041 63.255 63.100 0.326 0.000 0.795 208 P CB 1.475 33.334 31.700 0.265 0.000 1.038 209 I N 0.050 120.685 120.570 0.109 0.000 2.436 209 I HA 0.303 4.473 4.170 0.000 0.000 0.289 209 I C -0.514 175.540 176.117 -0.104 0.000 1.010 209 I CA -0.883 60.380 61.300 -0.063 0.000 1.098 209 I CB 2.139 39.836 38.000 -0.505 0.000 1.266 209 I HN -0.026 nan 8.210 nan 0.000 0.434 210 V N 7.118 126.964 119.914 -0.113 0.000 2.443 210 V HA 0.437 4.557 4.120 0.000 0.000 0.293 210 V C -0.205 175.741 176.094 -0.247 0.000 1.021 210 V CA -0.560 61.542 62.300 -0.331 0.000 0.848 210 V CB 1.762 33.354 31.823 -0.385 0.000 0.998 210 V HN 0.465 nan 8.190 nan 0.000 0.424 211 L N 4.006 125.084 121.223 -0.242 0.000 2.295 211 L HA 0.619 4.959 4.340 0.000 0.000 0.285 211 L C 0.121 176.908 176.870 -0.139 0.000 1.035 211 L CA -0.307 54.464 54.840 -0.115 0.000 0.806 211 L CB 1.736 43.800 42.059 0.009 0.000 1.214 211 L HN 0.701 nan 8.230 nan 0.000 0.426 212 E N 4.174 124.288 120.200 -0.144 0.000 2.102 212 E HA 0.304 4.654 4.350 0.000 0.000 0.263 212 E C -1.321 175.217 176.600 -0.102 0.000 0.894 212 E CA -0.688 55.614 56.400 -0.163 0.000 0.746 212 E CB 1.034 30.595 29.700 -0.230 0.000 1.129 212 E HN 0.408 nan 8.360 nan 0.000 0.416 213 L N 6.211 127.422 121.223 -0.020 0.000 2.255 213 L HA 0.368 4.708 4.340 0.000 0.000 0.289 213 L C 0.054 176.916 176.870 -0.013 0.000 1.046 213 L CA -0.459 54.391 54.840 0.016 0.000 0.816 213 L CB 0.551 42.687 42.059 0.128 0.000 1.197 213 L HN 0.470 nan 8.230 nan 0.000 0.427 214 V N 2.837 122.742 119.914 -0.015 0.000 3.155 214 V HA 0.737 4.857 4.120 0.000 0.000 0.313 214 V C -2.673 173.461 176.094 0.066 0.000 1.162 214 V CA -2.650 59.642 62.300 -0.013 0.000 1.048 214 V CB 1.966 33.776 31.823 -0.021 0.000 1.092 214 V HN 0.441 nan 8.190 nan 0.000 0.447 215 P HA 0.198 nan 4.420 nan 0.000 0.269 215 P C 0.713 178.161 177.300 0.247 0.000 1.215 215 P CA -0.210 62.990 63.100 0.167 0.000 0.780 215 P CB 0.615 32.451 31.700 0.226 0.000 0.898 216 L N 3.357 124.701 121.223 0.202 0.000 2.021 216 L HA -0.259 4.081 4.340 0.000 0.000 0.215 216 L C 1.940 178.976 176.870 0.277 0.000 1.074 216 L CA 2.127 57.119 54.840 0.254 0.000 0.760 216 L CB -0.880 41.288 42.059 0.182 0.000 0.889 216 L HN 0.239 nan 8.230 nan 0.000 0.433 217 K N -0.855 119.662 120.400 0.195 0.000 2.074 217 K HA -0.227 4.093 4.320 0.000 0.000 0.209 217 K C 2.175 178.815 176.600 0.067 0.000 1.048 217 K CA 2.217 58.557 56.287 0.088 0.000 0.926 217 K CB -0.741 31.757 32.500 -0.003 0.000 0.713 217 K HN 0.499 nan 8.250 nan 0.000 0.444 218 Y N -0.760 119.609 120.300 0.114 0.000 2.314 218 Y HA -0.163 4.387 4.550 0.000 0.000 0.293 218 Y C 2.132 178.136 175.900 0.173 0.000 1.129 218 Y CA 0.800 58.969 58.100 0.115 0.000 1.201 218 Y CB -0.306 38.209 38.460 0.091 0.000 0.999 218 Y HN 0.015 nan 8.280 nan 0.000 0.541 219 F N 1.396 121.494 119.950 0.246 0.000 2.134 219 F HA -0.184 4.343 4.527 0.000 0.000 0.299 219 F C 1.930 177.890 175.800 0.266 0.000 1.097 219 F CA 1.719 59.860 58.000 0.234 0.000 1.264 219 F CB -0.446 38.661 39.000 0.178 0.000 1.001 219 F HN 0.029 nan 8.300 nan 0.000 0.479 220 E N 0.244 120.425 120.200 -0.032 0.000 2.051 220 E HA -0.222 4.128 4.350 0.000 0.000 0.192 220 E C 2.168 178.678 176.600 -0.150 0.000 0.991 220 E CA 1.569 57.872 56.400 -0.162 0.000 0.799 220 E CB -0.205 29.474 29.700 -0.036 0.000 0.748 220 E HN 0.422 nan 8.360 nan 0.000 0.449 221 K N -0.055 120.307 120.400 -0.063 0.000 2.097 221 K HA -0.176 4.144 4.320 0.000 0.000 0.206 221 K C 1.837 178.408 176.600 -0.049 0.000 1.049 221 K CA 1.207 57.453 56.287 -0.067 0.000 0.933 221 K CB -0.208 32.252 32.500 -0.065 0.000 0.717 221 K HN 0.240 nan 8.250 nan 0.000 0.442 222 W N 1.823 123.024 121.300 -0.164 0.000 2.358 222 W HA -0.177 4.483 4.660 0.000 0.000 0.303 222 W C 2.014 178.374 176.519 -0.266 0.000 1.208 222 W CA 1.598 58.841 57.345 -0.171 0.000 1.274 222 W CB -0.248 29.142 29.460 -0.117 0.000 1.138 222 W HN -0.115 nan 8.180 nan 0.000 0.515 223 S N 0.794 116.249 115.700 -0.408 0.000 2.353 223 S HA -0.249 4.221 4.470 0.000 0.000 0.222 223 S C 2.081 176.387 174.600 -0.490 0.000 1.035 223 S CA 1.870 59.692 58.200 -0.630 0.000 1.025 223 S CB -1.250 61.629 63.200 -0.534 0.000 0.902 223 S HN 0.439 nan 8.310 nan 0.000 0.440 224 A N 1.967 124.596 122.820 -0.319 0.000 1.873 224 A HA -0.175 4.145 4.320 0.000 0.000 0.218 224 A C 2.401 179.833 177.584 -0.253 0.000 1.193 224 A CA 2.453 54.352 52.037 -0.228 0.000 0.629 224 A CB -1.296 17.606 19.000 -0.164 0.000 0.826 224 A HN 0.666 nan 8.150 nan 0.000 0.447 225 S N -1.655 113.878 115.700 -0.279 0.000 2.442 225 S HA -0.131 4.339 4.470 0.000 0.000 0.236 225 S C 1.659 176.048 174.600 -0.351 0.000 1.007 225 S CA 1.830 59.873 58.200 -0.261 0.000 0.965 225 S CB -0.356 62.715 63.200 -0.214 0.000 0.773 225 S HN 0.354 nan 8.310 nan 0.000 0.504 226 M N 0.956 120.224 119.600 -0.554 0.000 2.556 226 M HA 0.448 4.928 4.480 0.000 0.000 0.245 226 M C 0.414 176.510 176.300 -0.341 0.000 1.128 226 M CA -0.050 54.890 55.300 -0.600 0.000 1.069 226 M CB -0.523 31.379 32.600 -1.163 0.000 1.469 226 M HN 0.307 nan 8.290 nan 0.000 0.494 227 L N 0.000 121.070 121.223 -0.255 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 227 L CB 0.000 41.994 42.059 -0.109 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502