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 2dyr_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 0.000 177.524 177.584 -0.100 0.000 1.274 2 A CA 0.000 51.935 52.037 -0.170 0.000 0.836 2 A CB 0.000 18.885 19.000 -0.191 0.000 0.831 3 Y N -0.537 119.747 120.300 -0.026 0.000 2.567 3 Y HA 0.825 5.375 4.550 0.000 0.000 0.333 3 Y C -2.662 173.224 175.900 -0.024 0.000 1.106 3 Y CA -3.303 54.780 58.100 -0.029 0.000 1.157 3 Y CB -0.133 38.316 38.460 -0.018 0.000 1.277 3 Y HN 0.424 nan 8.280 nan 0.000 0.490 4 P HA 0.062 nan 4.420 nan 0.000 0.264 4 P C -0.367 176.983 177.300 0.083 0.000 1.183 4 P CA 0.605 63.743 63.100 0.063 0.000 0.763 4 P CB 0.209 31.946 31.700 0.062 0.000 0.807 5 M N -1.368 118.241 119.600 0.015 0.000 2.751 5 M HA -0.272 4.208 4.480 0.000 0.000 0.199 5 M C 0.243 176.546 176.300 0.005 0.000 0.550 5 M CA 0.791 56.100 55.300 0.016 0.000 0.640 5 M CB -1.505 31.123 32.600 0.047 0.000 2.351 5 M HN 0.512 nan 8.290 nan 0.000 0.613 6 Q N 0.938 120.667 119.800 -0.118 0.000 2.337 6 Q HA 0.231 4.571 4.340 0.000 0.000 0.270 6 Q C 0.750 176.667 176.000 -0.138 0.000 1.002 6 Q CA 0.024 55.679 55.803 -0.246 0.000 0.888 6 Q CB 0.760 29.058 28.738 -0.734 0.000 1.222 6 Q HN 0.595 nan 8.270 nan 0.000 0.400 7 L N 2.655 123.841 121.223 -0.061 0.000 2.269 7 L HA 0.295 4.635 4.340 0.000 0.000 0.200 7 L C 1.174 177.985 176.870 -0.098 0.000 1.069 7 L CA 0.612 55.423 54.840 -0.047 0.000 0.804 7 L CB -0.150 41.920 42.059 0.018 0.000 0.987 7 L HN 0.762 nan 8.230 nan 0.000 0.468 8 G N -1.101 107.652 108.800 -0.078 0.000 2.890 8 G HA2 0.364 4.324 3.960 0.000 0.000 0.189 8 G HA3 0.364 4.324 3.960 0.000 0.000 0.189 8 G C -0.797 173.989 174.900 -0.190 0.000 1.342 8 G CA -0.639 44.369 45.100 -0.153 0.000 1.026 8 G HN -0.150 nan 8.290 nan 0.000 0.579 9 F N 0.637 120.536 119.950 -0.086 0.000 2.496 9 F HA 0.204 4.731 4.527 0.000 0.000 0.344 9 F C 1.402 177.183 175.800 -0.033 0.000 1.155 9 F CA -0.060 57.885 58.000 -0.092 0.000 1.302 9 F CB 0.724 39.660 39.000 -0.107 0.000 1.159 9 F HN 0.221 nan 8.300 nan 0.000 0.595 10 Q N 1.330 121.253 119.800 0.205 0.000 2.395 10 Q HA 0.011 4.351 4.340 0.000 0.000 0.271 10 Q C -0.820 175.281 176.000 0.168 0.000 1.026 10 Q CA -0.489 55.410 55.803 0.160 0.000 0.900 10 Q CB 0.388 29.198 28.738 0.121 0.000 1.266 10 Q HN 0.443 nan 8.270 nan 0.000 0.430 11 D N 1.072 121.584 120.400 0.188 0.000 2.525 11 D HA 0.089 4.729 4.640 0.000 0.000 0.235 11 D C -0.520 175.817 176.300 0.061 0.000 1.137 11 D CA 0.317 54.391 54.000 0.122 0.000 0.868 11 D CB 0.510 41.383 40.800 0.122 0.000 1.180 11 D HN 0.549 nan 8.370 nan 0.000 0.465 12 A N 2.424 125.248 122.820 0.005 0.000 2.488 12 A HA 0.243 4.563 4.320 0.000 0.000 0.249 12 A C 1.110 178.661 177.584 -0.055 0.000 1.083 12 A CA 0.037 52.043 52.037 -0.052 0.000 0.768 12 A CB 0.248 19.200 19.000 -0.081 0.000 1.017 12 A HN 0.585 nan 8.150 nan 0.000 0.496 13 T N 1.039 115.520 114.554 -0.122 0.000 2.990 13 T HA 0.148 4.498 4.350 0.000 0.000 0.249 13 T C 0.885 175.469 174.700 -0.193 0.000 1.039 13 T CA 0.837 62.811 62.100 -0.210 0.000 1.036 13 T CB -0.076 68.489 68.868 -0.504 0.000 0.994 13 T HN 0.936 nan 8.240 nan 0.000 0.489 14 S N 0.769 116.377 115.700 -0.153 0.000 2.607 14 S HA 0.509 4.979 4.470 0.000 0.000 0.303 14 S C -2.558 171.996 174.600 -0.078 0.000 1.086 14 S CA -1.538 56.592 58.200 -0.117 0.000 0.995 14 S CB 2.226 65.354 63.200 -0.120 0.000 1.084 14 S HN -0.227 nan 8.310 nan 0.000 0.507 15 P HA -0.020 nan 4.420 nan 0.000 0.218 15 P C 1.325 178.607 177.300 -0.030 0.000 1.149 15 P CA 0.594 63.678 63.100 -0.028 0.000 0.817 15 P CB 0.033 31.721 31.700 -0.020 0.000 0.785 16 I N -1.430 119.111 120.570 -0.049 0.000 2.252 16 I HA -0.169 4.001 4.170 0.000 0.000 0.245 16 I C 2.094 178.162 176.117 -0.082 0.000 1.102 16 I CA 1.635 62.901 61.300 -0.057 0.000 1.385 16 I CB -1.136 36.827 38.000 -0.062 0.000 1.064 16 I HN 0.044 nan 8.210 nan 0.000 0.414 17 M N 1.026 120.562 119.600 -0.107 0.000 2.213 17 M HA -0.182 4.298 4.480 0.000 0.000 0.263 17 M C 1.970 178.173 176.300 -0.162 0.000 1.062 17 M CA 1.668 56.873 55.300 -0.158 0.000 1.105 17 M CB -0.505 31.998 32.600 -0.161 0.000 1.385 17 M HN 0.176 nan 8.290 nan 0.000 0.417 18 E N -0.792 119.346 120.200 -0.104 0.000 2.106 18 E HA -0.228 4.122 4.350 0.000 0.000 0.192 18 E C 1.927 178.475 176.600 -0.087 0.000 0.984 18 E CA 1.294 57.631 56.400 -0.104 0.000 0.806 18 E CB -0.181 29.522 29.700 0.005 0.000 0.750 18 E HN 0.484 nan 8.360 nan 0.000 0.458 19 E N 1.000 121.207 120.200 0.012 0.000 2.110 19 E HA -0.128 4.222 4.350 0.000 0.000 0.193 19 E C 1.897 178.541 176.600 0.072 0.000 0.988 19 E CA 0.845 57.298 56.400 0.087 0.000 0.804 19 E CB -0.078 29.642 29.700 0.033 0.000 0.745 19 E HN 0.201 nan 8.360 nan 0.000 0.458 20 L N -0.208 121.000 121.223 -0.026 0.000 2.093 20 L HA -0.124 4.216 4.340 0.000 0.000 0.208 20 L C 2.367 179.227 176.870 -0.016 0.000 1.085 20 L CA 0.650 55.486 54.840 -0.007 0.000 0.755 20 L CB -0.381 41.574 42.059 -0.174 0.000 0.904 20 L HN 0.208 nan 8.230 nan 0.000 0.435 21 L N -0.989 120.131 121.223 -0.172 0.000 2.017 21 L HA -0.243 4.097 4.340 0.000 0.000 0.208 21 L C 2.804 179.658 176.870 -0.027 0.000 1.073 21 L CA 1.158 55.916 54.840 -0.137 0.000 0.745 21 L CB -0.905 40.991 42.059 -0.271 0.000 0.894 21 L HN 0.386 nan 8.230 nan 0.000 0.432 22 H N -1.172 117.981 119.070 0.139 0.000 2.389 22 H HA -0.176 4.380 4.556 0.000 0.000 0.299 22 H C 2.074 177.517 175.328 0.191 0.000 1.081 22 H CA 1.543 57.676 56.048 0.141 0.000 1.345 22 H CB -0.479 29.343 29.762 0.099 0.000 1.393 22 H HN 0.326 nan 8.280 nan 0.000 0.520 23 F N 1.310 121.365 119.950 0.175 0.000 2.186 23 F HA -0.205 4.322 4.527 0.000 0.000 0.299 23 F C 2.899 178.832 175.800 0.221 0.000 1.090 23 F CA 1.400 59.501 58.000 0.169 0.000 1.307 23 F CB -0.142 38.924 39.000 0.110 0.000 1.019 23 F HN 0.197 nan 8.300 nan 0.000 0.489 24 H N -0.126 118.936 119.070 -0.013 0.000 2.389 24 H HA -0.146 4.410 4.556 0.000 0.000 0.299 24 H C 1.468 176.766 175.328 -0.050 0.000 1.081 24 H CA 1.841 57.854 56.048 -0.059 0.000 1.345 24 H CB -0.236 29.663 29.762 0.228 0.000 1.393 24 H HN 0.251 nan 8.280 nan 0.000 0.520 25 D N -0.296 120.099 120.400 -0.009 0.000 2.117 25 D HA -0.160 4.480 4.640 0.000 0.000 0.197 25 D C 2.153 178.410 176.300 -0.070 0.000 0.987 25 D CA 1.425 55.408 54.000 -0.029 0.000 0.829 25 D CB -0.553 40.325 40.800 0.129 0.000 0.961 25 D HN 0.583 nan 8.370 nan 0.000 0.460 26 H N 0.231 119.222 119.070 -0.131 0.000 2.321 26 H HA -0.070 4.486 4.556 0.000 0.000 0.300 26 H C 1.746 176.932 175.328 -0.236 0.000 1.087 26 H CA 2.529 58.499 56.048 -0.131 0.000 1.319 26 H CB -0.254 29.466 29.762 -0.070 0.000 1.379 26 H HN -0.033 nan 8.280 nan 0.000 0.501 27 T N 1.064 115.320 114.554 -0.496 0.000 2.777 27 T HA -0.111 4.239 4.350 0.000 0.000 0.266 27 T C 2.016 176.434 174.700 -0.471 0.000 1.040 27 T CA 1.104 62.872 62.100 -0.553 0.000 1.141 27 T CB -0.454 68.059 68.868 -0.591 0.000 0.868 27 T HN 0.208 nan 8.240 nan 0.000 0.444 28 L N 1.081 121.971 121.223 -0.555 0.000 2.127 28 L HA 0.062 4.402 4.340 0.000 0.000 0.211 28 L C 2.298 178.901 176.870 -0.444 0.000 1.089 28 L CA 1.584 56.059 54.840 -0.607 0.000 0.757 28 L CB -0.675 40.942 42.059 -0.737 0.000 0.899 28 L HN 0.256 nan 8.230 nan 0.000 0.434 29 M N -1.267 118.198 119.600 -0.225 0.000 2.117 29 M HA -0.231 4.249 4.480 0.000 0.000 0.262 29 M C 2.180 178.444 176.300 -0.061 0.000 1.065 29 M CA 1.942 57.225 55.300 -0.027 0.000 1.114 29 M CB -0.153 32.431 32.600 -0.027 0.000 1.361 29 M HN 0.325 nan 8.290 nan 0.000 0.408 30 I N -0.559 119.901 120.570 -0.183 0.000 2.226 30 I HA -0.260 3.910 4.170 0.000 0.000 0.245 30 I C 2.220 178.258 176.117 -0.130 0.000 1.100 30 I CA 0.887 62.092 61.300 -0.159 0.000 1.374 30 I CB -0.424 37.437 38.000 -0.232 0.000 1.057 30 I HN 0.129 nan 8.210 nan 0.000 0.413 31 V N 0.613 120.398 119.914 -0.215 0.000 2.343 31 V HA -0.288 3.832 4.120 0.000 0.000 0.247 31 V C 2.244 178.261 176.094 -0.128 0.000 1.051 31 V CA 2.008 64.176 62.300 -0.219 0.000 1.036 31 V CB -0.641 30.969 31.823 -0.355 0.000 0.654 31 V HN 0.292 nan 8.190 nan 0.000 0.451 32 F N -1.197 118.705 119.950 -0.080 0.000 2.102 32 F HA -0.195 4.332 4.527 0.000 0.000 0.298 32 F C 2.289 178.060 175.800 -0.048 0.000 1.105 32 F CA 0.935 58.900 58.000 -0.059 0.000 1.239 32 F CB -0.256 38.709 39.000 -0.060 0.000 0.991 32 F HN 0.131 nan 8.300 nan 0.000 0.474 33 L N 0.563 121.880 121.223 0.158 0.000 1.989 33 L HA -0.239 4.101 4.340 0.000 0.000 0.211 33 L C 2.157 179.055 176.870 0.047 0.000 1.071 33 L CA 1.804 56.687 54.840 0.071 0.000 0.749 33 L CB -0.993 41.084 42.059 0.031 0.000 0.890 33 L HN 0.111 nan 8.230 nan 0.000 0.431 34 I N -1.100 119.485 120.570 0.024 0.000 2.252 34 I HA -0.279 3.891 4.170 0.000 0.000 0.245 34 I C 2.501 178.631 176.117 0.022 0.000 1.102 34 I CA 1.336 62.643 61.300 0.011 0.000 1.385 34 I CB -0.390 37.601 38.000 -0.016 0.000 1.064 34 I HN 0.343 nan 8.210 nan 0.000 0.414 35 S N 0.382 116.101 115.700 0.033 0.000 2.383 35 S HA -0.159 4.311 4.470 0.000 0.000 0.227 35 S C 2.126 176.763 174.600 0.062 0.000 1.026 35 S CA 1.158 59.383 58.200 0.040 0.000 0.981 35 S CB -0.737 62.493 63.200 0.049 0.000 0.818 35 S HN 0.541 nan 8.310 nan 0.000 0.472 36 S N 2.060 117.809 115.700 0.082 0.000 2.387 36 S HA 0.066 4.536 4.470 0.000 0.000 0.226 36 S C 1.819 176.477 174.600 0.098 0.000 1.026 36 S CA 0.759 59.005 58.200 0.077 0.000 0.972 36 S CB -0.824 62.407 63.200 0.051 0.000 0.814 36 S HN 0.373 nan 8.310 nan 0.000 0.477 37 L N 1.815 123.088 121.223 0.084 0.000 2.046 37 L HA 0.027 4.367 4.340 0.000 0.000 0.208 37 L C 2.483 179.424 176.870 0.118 0.000 1.077 37 L CA 1.407 56.315 54.840 0.114 0.000 0.747 37 L CB -0.589 41.513 42.059 0.072 0.000 0.896 37 L HN 0.225 nan 8.230 nan 0.000 0.432 38 V N -0.687 119.262 119.914 0.057 0.000 2.358 38 V HA -0.250 3.870 4.120 0.000 0.000 0.246 38 V C 2.415 178.520 176.094 0.018 0.000 1.047 38 V CA 1.629 63.938 62.300 0.015 0.000 1.035 38 V CB -0.567 31.247 31.823 -0.014 0.000 0.658 38 V HN 0.497 nan 8.190 nan 0.000 0.452 39 L N -0.556 120.694 121.223 0.045 0.000 2.046 39 L HA -0.192 4.148 4.340 0.000 0.000 0.208 39 L C 2.278 179.179 176.870 0.051 0.000 1.077 39 L CA 2.150 57.014 54.840 0.040 0.000 0.747 39 L CB -0.939 41.154 42.059 0.056 0.000 0.896 39 L HN 0.466 nan 8.230 nan 0.000 0.432 40 Y N 0.073 120.369 120.300 -0.007 0.000 2.114 40 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 40 Y C 2.361 178.259 175.900 -0.004 0.000 1.143 40 Y CA 2.064 60.161 58.100 -0.005 0.000 1.135 40 Y CB -0.407 38.052 38.460 -0.002 0.000 0.980 40 Y HN 0.214 nan 8.280 nan 0.000 0.499 41 I N -0.247 120.227 120.570 -0.159 0.000 2.286 41 I HA -0.337 3.833 4.170 0.000 0.000 0.248 41 I C 2.394 178.393 176.117 -0.197 0.000 1.115 41 I CA 1.414 62.587 61.300 -0.213 0.000 1.392 41 I CB -0.408 37.563 38.000 -0.048 0.000 1.065 41 I HN 0.264 nan 8.210 nan 0.000 0.418 42 I N 0.518 121.009 120.570 -0.131 0.000 2.163 42 I HA -0.342 3.828 4.170 0.000 0.000 0.243 42 I C 2.820 178.859 176.117 -0.129 0.000 1.085 42 I CA 1.962 63.200 61.300 -0.104 0.000 1.347 42 I CB -0.361 37.599 38.000 -0.067 0.000 1.044 42 I HN 0.352 nan 8.210 nan 0.000 0.408 43 S N 0.982 116.585 115.700 -0.162 0.000 2.399 43 S HA -0.199 4.271 4.470 0.000 0.000 0.231 43 S C 2.009 176.484 174.600 -0.208 0.000 1.022 43 S CA 1.011 59.118 58.200 -0.155 0.000 0.983 43 S CB -0.708 62.420 63.200 -0.120 0.000 0.803 43 S HN 0.375 nan 8.310 nan 0.000 0.480 44 L N 1.080 122.092 121.223 -0.352 0.000 2.056 44 L HA 0.094 4.434 4.340 0.000 0.000 0.207 44 L C 2.469 179.247 176.870 -0.153 0.000 1.078 44 L CA 1.778 56.435 54.840 -0.306 0.000 0.749 44 L CB -0.662 41.135 42.059 -0.437 0.000 0.901 44 L HN 0.237 nan 8.230 nan 0.000 0.433 45 M N -0.985 118.536 119.600 -0.131 0.000 2.213 45 M HA -0.118 4.362 4.480 0.000 0.000 0.263 45 M C 2.035 178.301 176.300 -0.056 0.000 1.062 45 M CA 1.456 56.712 55.300 -0.074 0.000 1.105 45 M CB -0.985 31.577 32.600 -0.065 0.000 1.385 45 M HN 0.288 nan 8.290 nan 0.000 0.417 46 L N -0.225 120.959 121.223 -0.066 0.000 2.592 46 L HA 0.035 4.375 4.340 0.000 0.000 0.227 46 L C 1.138 177.985 176.870 -0.037 0.000 1.127 46 L CA 0.380 55.193 54.840 -0.046 0.000 0.884 46 L CB -0.519 41.512 42.059 -0.046 0.000 1.065 46 L HN 0.310 nan 8.230 nan 0.000 0.457 47 T N -4.447 110.081 114.554 -0.043 0.000 3.269 47 T HA 0.169 4.519 4.350 0.000 0.000 0.269 47 T C 0.303 174.992 174.700 -0.018 0.000 0.993 47 T CA -0.282 61.800 62.100 -0.030 0.000 0.909 47 T CB 0.214 69.061 68.868 -0.035 0.000 1.115 47 T HN 0.018 nan 8.240 nan 0.000 0.543 48 T N 0.405 114.951 114.554 -0.014 0.000 2.933 48 T HA 0.416 4.766 4.350 0.000 0.000 0.305 48 T C 0.125 174.825 174.700 0.000 0.000 1.092 48 T CA -0.762 61.336 62.100 -0.004 0.000 1.008 48 T CB 1.413 70.280 68.868 -0.001 0.000 1.102 48 T HN -0.129 nan 8.240 nan 0.000 0.469 49 K N 2.870 123.272 120.400 0.003 0.000 2.426 49 K HA 0.275 4.595 4.320 0.000 0.000 0.193 49 K C 0.705 177.310 176.600 0.010 0.000 1.028 49 K CA 0.088 56.378 56.287 0.005 0.000 1.047 49 K CB -0.152 32.351 32.500 0.004 0.000 0.821 49 K HN 0.561 nan 8.250 nan 0.000 0.513 50 L N 2.045 123.275 121.223 0.013 0.000 2.426 50 L HA 0.064 4.404 4.340 0.000 0.000 0.271 50 L C 0.771 177.660 176.870 0.030 0.000 1.169 50 L CA 0.102 54.953 54.840 0.019 0.000 0.836 50 L CB 0.513 42.585 42.059 0.021 0.000 1.112 50 L HN 0.099 nan 8.230 nan 0.000 0.465 51 T N -1.355 113.222 114.554 0.039 0.000 2.906 51 T HA 0.456 4.806 4.350 0.000 0.000 0.295 51 T C -0.884 173.885 174.700 0.114 0.000 1.075 51 T CA -0.755 61.383 62.100 0.063 0.000 1.005 51 T CB 1.812 70.706 68.868 0.044 0.000 1.136 51 T HN 0.756 nan 8.240 nan 0.000 0.498 52 H N 0.631 119.704 119.070 0.005 0.000 3.093 52 H HA 0.352 4.908 4.556 0.000 0.000 0.311 52 H C 0.337 175.670 175.328 0.008 0.000 1.294 52 H CA -0.447 55.605 56.048 0.007 0.000 1.628 52 H CB 0.928 30.695 29.762 0.009 0.000 1.874 52 H HN 0.893 nan 8.280 nan 0.000 0.574 53 T N 0.442 115.132 114.554 0.228 0.000 3.069 53 T HA 0.125 4.475 4.350 0.000 0.000 0.252 53 T C 0.884 175.654 174.700 0.118 0.000 1.053 53 T CA 0.188 62.359 62.100 0.119 0.000 0.964 53 T CB 0.139 69.047 68.868 0.067 0.000 1.005 53 T HN 0.395 nan 8.240 nan 0.000 0.532 54 S N 1.529 117.359 115.700 0.216 0.000 2.634 54 S HA 0.343 4.813 4.470 0.000 0.000 0.261 54 S C 0.198 174.857 174.600 0.097 0.000 1.271 54 S CA -0.637 57.651 58.200 0.147 0.000 0.985 54 S CB 0.012 63.305 63.200 0.154 0.000 0.968 54 S HN 0.268 nan 8.310 nan 0.000 0.568 55 T N 2.376 116.969 114.554 0.065 0.000 2.867 55 T HA 0.174 4.524 4.350 0.000 0.000 0.297 55 T C -0.000 174.709 174.700 0.015 0.000 0.989 55 T CA 0.542 62.660 62.100 0.029 0.000 1.159 55 T CB -0.461 68.423 68.868 0.026 0.000 0.928 55 T HN 0.453 nan 8.240 nan 0.000 0.538 56 M N 2.989 122.567 119.600 -0.038 0.000 2.268 56 M HA 0.295 4.775 4.480 0.000 0.000 0.344 56 M C 0.036 176.318 176.300 -0.030 0.000 1.106 56 M CA -0.824 54.436 55.300 -0.068 0.000 1.010 56 M CB 1.409 33.924 32.600 -0.141 0.000 1.649 56 M HN 0.497 nan 8.290 nan 0.000 0.443 57 D N 1.494 121.880 120.400 -0.024 0.000 2.350 57 D HA 0.392 5.032 4.640 0.000 0.000 0.249 57 D C 0.291 176.562 176.300 -0.049 0.000 1.119 57 D CA 0.190 54.175 54.000 -0.026 0.000 0.886 57 D CB 1.358 42.145 40.800 -0.022 0.000 1.195 57 D HN 0.677 nan 8.370 nan 0.000 0.437 58 A N 3.219 126.010 122.820 -0.048 0.000 2.055 58 A HA 0.029 4.349 4.320 0.000 0.000 0.205 58 A C 1.215 178.722 177.584 -0.129 0.000 1.235 58 A CA 0.013 52.003 52.037 -0.078 0.000 0.822 58 A CB -0.116 18.876 19.000 -0.013 0.000 0.903 58 A HN 0.515 nan 8.150 nan 0.000 0.473 59 Q N 1.169 120.916 119.800 -0.088 0.000 2.962 59 Q HA 0.216 4.556 4.340 0.000 0.000 0.251 59 Q C -0.058 175.874 176.000 -0.113 0.000 1.380 59 Q CA 1.104 56.851 55.803 -0.093 0.000 0.926 59 Q CB -0.490 28.217 28.738 -0.053 0.000 1.704 59 Q HN 0.723 nan 8.270 nan 0.000 0.563 60 E N -0.892 119.203 120.200 -0.175 0.000 1.964 60 E HA -0.032 4.318 4.350 0.000 0.000 0.242 60 E C 0.598 177.042 176.600 -0.261 0.000 1.079 60 E CA 0.362 56.660 56.400 -0.170 0.000 1.600 60 E CB -0.649 28.976 29.700 -0.125 0.000 3.831 60 E HN 0.094 nan 8.360 nan 0.000 0.963 61 V N 1.605 121.279 119.914 -0.399 0.000 3.129 61 V HA 0.015 4.135 4.120 0.000 0.000 0.259 61 V C 1.315 176.749 176.094 -1.099 0.000 1.116 61 V CA 1.682 63.590 62.300 -0.654 0.000 1.127 61 V CB -0.029 31.364 31.823 -0.716 0.000 0.742 61 V HN 0.295 nan 8.190 nan 0.000 0.474 62 E N -0.467 119.212 120.200 -0.867 0.000 2.347 62 E HA -0.118 4.232 4.350 0.000 0.000 0.196 62 E C 2.039 178.432 176.600 -0.346 0.000 1.008 62 E CA 1.370 57.312 56.400 -0.764 0.000 0.852 62 E CB -0.055 29.474 29.700 -0.284 0.000 0.783 62 E HN 0.581 nan 8.360 nan 0.000 0.505 63 T N 1.765 116.161 114.554 -0.264 0.000 2.770 63 T HA -0.085 4.265 4.350 0.000 0.000 0.263 63 T C 1.944 176.594 174.700 -0.084 0.000 1.039 63 T CA 0.565 62.592 62.100 -0.122 0.000 1.142 63 T CB 0.025 68.833 68.868 -0.101 0.000 0.868 63 T HN 0.057 nan 8.240 nan 0.000 0.435 64 I N 1.067 121.556 120.570 -0.136 0.000 2.127 64 I HA -0.122 4.048 4.170 0.000 0.000 0.241 64 I C 2.048 178.227 176.117 0.103 0.000 1.075 64 I CA 1.206 62.486 61.300 -0.033 0.000 1.334 64 I CB -1.415 36.555 38.000 -0.051 0.000 1.040 64 I HN 0.603 nan 8.210 nan 0.000 0.405 65 W N 0.807 122.110 121.300 0.006 0.000 3.468 65 W HA 0.290 4.950 4.660 0.000 0.000 0.352 65 W C 1.212 177.734 176.519 0.006 0.000 1.212 65 W CA -0.143 57.206 57.345 0.006 0.000 1.770 65 W CB -1.373 28.089 29.460 0.005 0.000 1.005 65 W HN -0.174 nan 8.180 nan 0.000 0.766 66 T N -0.070 114.620 114.554 0.226 0.000 3.176 66 T HA 0.071 4.421 4.350 0.000 0.000 0.259 66 T C 1.730 176.487 174.700 0.094 0.000 0.978 66 T CA 0.349 62.540 62.100 0.151 0.000 1.050 66 T CB 0.092 69.025 68.868 0.109 0.000 1.136 66 T HN -0.091 nan 8.240 nan 0.000 0.465 67 I N 1.816 122.428 120.570 0.071 0.000 2.252 67 I HA 0.005 4.175 4.170 0.000 0.000 0.245 67 I C 2.209 178.361 176.117 0.058 0.000 1.102 67 I CA 1.129 62.460 61.300 0.051 0.000 1.385 67 I CB -1.140 36.878 38.000 0.031 0.000 1.064 67 I HN 0.208 nan 8.210 nan 0.000 0.414 68 L N 1.007 122.274 121.223 0.073 0.000 1.989 68 L HA -0.137 4.203 4.340 0.000 0.000 0.211 68 L C -0.288 176.620 176.870 0.063 0.000 1.071 68 L CA 2.501 57.383 54.840 0.069 0.000 0.749 68 L CB -1.947 40.163 42.059 0.084 0.000 0.890 68 L HN 0.124 nan 8.230 nan 0.000 0.431 69 P HA -0.151 nan 4.420 nan 0.000 0.218 69 P C 1.411 178.739 177.300 0.047 0.000 1.148 69 P CA 1.699 64.831 63.100 0.052 0.000 0.822 69 P CB -0.065 31.668 31.700 0.057 0.000 0.784 70 A N -0.700 122.151 122.820 0.053 0.000 1.902 70 A HA -0.174 4.146 4.320 0.000 0.000 0.217 70 A C 2.191 179.802 177.584 0.046 0.000 1.181 70 A CA 1.364 53.429 52.037 0.047 0.000 0.623 70 A CB -1.553 17.474 19.000 0.045 0.000 0.818 70 A HN 0.106 nan 8.150 nan 0.000 0.443 71 I N -0.419 120.178 120.570 0.046 0.000 2.179 71 I HA -0.253 3.917 4.170 0.000 0.000 0.242 71 I C 2.285 178.432 176.117 0.050 0.000 1.088 71 I CA 1.363 62.690 61.300 0.046 0.000 1.357 71 I CB -0.332 37.694 38.000 0.042 0.000 1.051 71 I HN 0.299 nan 8.210 nan 0.000 0.409 72 I N 0.522 121.117 120.570 0.043 0.000 2.208 72 I HA -0.312 3.858 4.170 0.000 0.000 0.245 72 I C 2.441 178.584 176.117 0.044 0.000 1.097 72 I CA 1.421 62.742 61.300 0.034 0.000 1.363 72 I CB -0.278 37.730 38.000 0.015 0.000 1.051 72 I HN 0.211 nan 8.210 nan 0.000 0.413 73 L N 0.235 121.485 121.223 0.046 0.000 2.083 73 L HA -0.212 4.128 4.340 0.000 0.000 0.209 73 L C 2.469 179.388 176.870 0.081 0.000 1.083 73 L CA 1.448 56.322 54.840 0.057 0.000 0.752 73 L CB -0.409 41.680 42.059 0.049 0.000 0.899 73 L HN 0.239 nan 8.230 nan 0.000 0.433 74 I N -0.913 119.702 120.570 0.075 0.000 2.315 74 I HA -0.257 3.913 4.170 0.000 0.000 0.248 74 I C 2.099 178.282 176.117 0.111 0.000 1.117 74 I CA 0.689 62.038 61.300 0.081 0.000 1.404 74 I CB -0.133 37.904 38.000 0.061 0.000 1.071 74 I HN 0.181 nan 8.210 nan 0.000 0.419 75 L N 0.208 121.505 121.223 0.123 0.000 2.362 75 L HA -0.093 4.247 4.340 0.000 0.000 0.219 75 L C 2.113 179.182 176.870 0.331 0.000 1.134 75 L CA 1.691 56.642 54.840 0.186 0.000 0.807 75 L CB -0.559 41.597 42.059 0.163 0.000 0.927 75 L HN 0.221 nan 8.230 nan 0.000 0.447 76 I N -1.899 118.829 120.570 0.263 0.000 2.810 76 I HA -0.056 4.114 4.170 0.000 0.000 0.262 76 I C 2.443 178.787 176.117 0.379 0.000 1.131 76 I CA 0.744 62.260 61.300 0.359 0.000 1.453 76 I CB -0.342 37.771 38.000 0.187 0.000 1.161 76 I HN 0.107 nan 8.210 nan 0.000 0.444 77 A N 1.205 124.157 122.820 0.220 0.000 1.902 77 A HA -0.173 4.147 4.320 0.000 0.000 0.217 77 A C 2.140 179.785 177.584 0.102 0.000 1.181 77 A CA 1.413 53.539 52.037 0.148 0.000 0.623 77 A CB -0.633 18.429 19.000 0.103 0.000 0.818 77 A HN 0.245 nan 8.150 nan 0.000 0.443 78 L N 0.271 121.556 121.223 0.104 0.000 1.956 78 L HA -0.135 4.205 4.340 0.000 0.000 0.216 78 L C -0.162 176.719 176.870 0.018 0.000 1.073 78 L CA 2.621 57.496 54.840 0.057 0.000 0.762 78 L CB -2.004 40.088 42.059 0.054 0.000 0.889 78 L HN 0.287 nan 8.230 nan 0.000 0.433 79 P HA -0.113 nan 4.420 nan 0.000 0.221 79 P C 1.919 179.020 177.300 -0.332 0.000 1.150 79 P CA 1.415 64.483 63.100 -0.052 0.000 0.800 79 P CB 0.112 31.858 31.700 0.076 0.000 0.787 80 S N -0.217 115.228 115.700 -0.425 0.000 2.356 80 S HA -0.084 4.386 4.470 0.000 0.000 0.223 80 S C 2.000 176.397 174.600 -0.338 0.000 1.032 80 S CA 0.919 58.670 58.200 -0.748 0.000 1.005 80 S CB -0.893 62.155 63.200 -0.253 0.000 0.867 80 S HN 0.027 nan 8.310 nan 0.000 0.449 81 L N 0.901 122.052 121.223 -0.120 0.000 2.156 81 L HA 0.044 4.384 4.340 0.000 0.000 0.208 81 L C 2.870 179.793 176.870 0.089 0.000 1.095 81 L CA 1.113 55.967 54.840 0.023 0.000 0.770 81 L CB -0.503 41.623 42.059 0.113 0.000 0.914 81 L HN 0.348 nan 8.230 nan 0.000 0.439 82 R N 1.051 121.553 120.500 0.004 0.000 2.081 82 R HA -0.158 4.182 4.340 0.000 0.000 0.235 82 R C 2.254 178.548 176.300 -0.009 0.000 1.131 82 R CA 1.515 57.626 56.100 0.018 0.000 0.960 82 R CB -0.191 30.095 30.300 -0.025 0.000 0.856 82 R HN 0.294 nan 8.270 nan 0.000 0.436 83 I N 0.945 121.448 120.570 -0.111 0.000 2.315 83 I HA -0.265 3.905 4.170 0.000 0.000 0.248 83 I C 2.371 178.418 176.117 -0.117 0.000 1.117 83 I CA 0.565 61.788 61.300 -0.128 0.000 1.404 83 I CB -0.286 37.580 38.000 -0.224 0.000 1.071 83 I HN 0.246 nan 8.210 nan 0.000 0.419 84 L N 0.464 121.598 121.223 -0.148 0.000 2.012 84 L HA -0.258 4.082 4.340 0.000 0.000 0.210 84 L C 2.389 179.103 176.870 -0.259 0.000 1.073 84 L CA 2.102 56.814 54.840 -0.213 0.000 0.748 84 L CB -0.815 41.082 42.059 -0.271 0.000 0.891 84 L HN 0.132 nan 8.230 nan 0.000 0.431 85 Y N -1.496 118.764 120.300 -0.067 0.000 2.314 85 Y HA -0.186 4.364 4.550 0.000 0.000 0.293 85 Y C 2.589 178.461 175.900 -0.047 0.000 1.129 85 Y CA 1.566 59.636 58.100 -0.050 0.000 1.201 85 Y CB -0.274 38.159 38.460 -0.044 0.000 0.999 85 Y HN 0.187 nan 8.280 nan 0.000 0.541 86 M N -0.678 118.957 119.600 0.059 0.000 2.086 86 M HA -0.299 4.181 4.480 0.000 0.000 0.261 86 M C 1.986 178.278 176.300 -0.015 0.000 1.067 86 M CA 1.787 57.098 55.300 0.018 0.000 1.116 86 M CB -0.172 32.424 32.600 -0.006 0.000 1.348 86 M HN 0.312 nan 8.290 nan 0.000 0.407 87 M N -1.061 118.510 119.600 -0.048 0.000 2.358 87 M HA -0.204 4.276 4.480 0.000 0.000 0.264 87 M C 0.987 177.254 176.300 -0.056 0.000 1.064 87 M CA 1.291 56.555 55.300 -0.060 0.000 1.093 87 M CB -0.519 32.031 32.600 -0.083 0.000 1.401 87 M HN 0.188 nan 8.290 nan 0.000 0.440 88 D N 0.295 120.661 120.400 -0.057 0.000 2.350 88 D HA 0.030 4.670 4.640 0.000 0.000 0.213 88 D C 0.043 176.341 176.300 -0.002 0.000 1.031 88 D CA 0.077 54.051 54.000 -0.044 0.000 0.861 88 D CB 0.377 41.131 40.800 -0.077 0.000 0.926 88 D HN 0.236 nan 8.370 nan 0.000 0.520 89 E N 0.369 120.575 120.200 0.010 0.000 2.481 89 E HA -0.006 4.344 4.350 0.000 0.000 0.263 89 E C 0.150 176.751 176.600 0.003 0.000 0.992 89 E CA 0.130 56.540 56.400 0.016 0.000 0.938 89 E CB 0.902 30.610 29.700 0.013 0.000 0.933 89 E HN 0.294 nan 8.360 nan 0.000 0.453 90 I N 3.563 124.136 120.570 0.005 0.000 2.556 90 I HA -0.082 4.088 4.170 0.000 0.000 0.284 90 I C 1.420 177.535 176.117 -0.004 0.000 1.114 90 I CA 0.462 61.761 61.300 -0.001 0.000 1.418 90 I CB 0.119 38.120 38.000 0.001 0.000 1.394 90 I HN 0.618 nan 8.210 nan 0.000 0.552 91 N N 4.802 123.497 118.700 -0.009 0.000 2.266 91 N HA 0.018 4.758 4.740 0.000 0.000 0.217 91 N C -0.514 174.991 175.510 -0.008 0.000 1.211 91 N CA -0.354 52.691 53.050 -0.009 0.000 0.881 91 N CB 0.449 38.927 38.487 -0.015 0.000 1.153 91 N HN 0.575 nan 8.380 nan 0.000 0.489 92 N N 2.724 121.418 118.700 -0.009 0.000 2.422 92 N HA -0.060 4.680 4.740 0.000 0.000 0.289 92 N C -2.623 172.884 175.510 -0.005 0.000 1.385 92 N CA 0.451 53.498 53.050 -0.006 0.000 0.639 92 N CB -0.471 38.017 38.487 0.001 0.000 0.914 92 N HN 0.437 nan 8.380 nan 0.000 0.516 93 P HA 0.177 nan 4.420 nan 0.000 0.274 93 P C 0.209 177.513 177.300 0.006 0.000 1.237 93 P CA -0.236 62.856 63.100 -0.013 0.000 0.793 93 P CB 0.822 32.505 31.700 -0.029 0.000 0.977 94 S N -0.140 115.569 115.700 0.014 0.000 2.503 94 S HA 0.165 4.635 4.470 0.000 0.000 0.215 94 S C 0.558 175.204 174.600 0.076 0.000 1.003 94 S CA 0.098 58.329 58.200 0.051 0.000 0.910 94 S CB -0.272 62.960 63.200 0.054 0.000 0.790 94 S HN 0.452 nan 8.310 nan 0.000 0.514 95 L N 0.674 121.916 121.223 0.031 0.000 2.466 95 L HA 0.584 4.924 4.340 0.000 0.000 0.258 95 L C -1.566 175.288 176.870 -0.027 0.000 0.973 95 L CA 0.054 54.917 54.840 0.037 0.000 0.826 95 L CB 2.088 44.175 42.059 0.048 0.000 1.372 95 L HN -0.198 nan 8.230 nan 0.000 0.409 96 T N 3.200 117.728 114.554 -0.043 0.000 2.812 96 T HA 0.760 5.110 4.350 0.000 0.000 0.282 96 T C -1.190 173.433 174.700 -0.129 0.000 0.990 96 T CA -0.370 61.674 62.100 -0.093 0.000 0.960 96 T CB 1.485 70.297 68.868 -0.093 0.000 0.948 96 T HN 0.414 nan 8.240 nan 0.000 0.438 97 V N 3.860 123.643 119.914 -0.218 0.000 2.656 97 V HA 0.552 4.672 4.120 0.000 0.000 0.307 97 V C -0.267 175.637 176.094 -0.316 0.000 1.051 97 V CA -1.049 61.035 62.300 -0.361 0.000 0.893 97 V CB 2.210 33.691 31.823 -0.570 0.000 0.999 97 V HN 0.707 nan 8.190 nan 0.000 0.426 98 K N 1.258 121.491 120.400 -0.279 0.000 2.208 98 K HA 0.767 5.087 4.320 0.000 0.000 0.247 98 K C -0.659 175.763 176.600 -0.297 0.000 0.953 98 K CA -0.536 55.595 56.287 -0.260 0.000 0.837 98 K CB 2.091 34.486 32.500 -0.174 0.000 1.131 98 K HN 0.728 nan 8.250 nan 0.000 0.431 99 T N 2.126 116.447 114.554 -0.387 0.000 2.921 99 T HA 0.469 4.819 4.350 0.000 0.000 0.297 99 T C -1.290 173.226 174.700 -0.307 0.000 1.013 99 T CA -0.842 60.955 62.100 -0.505 0.000 0.990 99 T CB 0.611 68.976 68.868 -0.839 0.000 1.023 99 T HN 0.301 nan 8.240 nan 0.000 0.447 100 M N 3.660 123.114 119.600 -0.244 0.000 2.294 100 M HA 0.458 4.938 4.480 0.000 0.000 0.335 100 M C 0.760 176.855 176.300 -0.342 0.000 1.079 100 M CA -0.648 54.500 55.300 -0.252 0.000 0.982 100 M CB 1.021 33.459 32.600 -0.271 0.000 1.651 100 M HN 0.789 nan 8.290 nan 0.000 0.437 101 G N 2.929 111.461 108.800 -0.446 0.000 2.420 101 G HA2 0.578 4.538 3.960 0.000 0.000 0.284 101 G HA3 0.578 4.538 3.960 0.000 0.000 0.284 101 G C -0.587 173.485 174.900 -1.380 0.000 1.177 101 G CA -0.180 44.285 45.100 -1.059 0.000 0.841 101 G HN 0.774 nan 8.290 nan 0.000 0.527 102 H N 0.116 118.325 119.070 -1.436 0.000 3.008 102 H HA 0.269 4.825 4.556 0.000 0.000 0.354 102 H C -0.775 173.949 175.328 -1.007 0.000 1.252 102 H CA -0.608 54.806 56.048 -1.056 0.000 1.117 102 H CB 1.930 30.875 29.762 -1.361 0.000 1.857 102 H HN 0.421 nan 8.280 nan 0.000 0.547 103 Q N 1.311 120.751 119.800 -0.599 0.000 2.406 103 Q HA 0.140 4.480 4.340 0.000 0.000 0.242 103 Q C -0.826 174.764 176.000 -0.684 0.000 1.036 103 Q CA -0.106 55.001 55.803 -1.160 0.000 0.904 103 Q CB 1.027 28.834 28.738 -1.551 0.000 1.244 103 Q HN 0.335 nan 8.270 nan 0.000 0.478 104 W N 5.315 126.705 121.300 0.149 0.000 2.533 104 W HA 0.241 4.901 4.660 0.000 0.000 0.291 104 W C -0.946 175.531 176.519 -0.071 0.000 1.013 104 W CA -0.649 56.691 57.345 -0.009 0.000 1.436 104 W CB 0.524 30.067 29.460 0.137 0.000 1.291 104 W HN 0.572 nan 8.180 nan 0.000 0.396 105 Y N -0.551 119.516 120.300 -0.388 0.000 2.814 105 Y HA 0.623 5.173 4.550 0.000 0.000 0.348 105 Y C -1.949 173.641 175.900 -0.518 0.000 1.245 105 Y CA -2.490 55.313 58.100 -0.495 0.000 1.086 105 Y CB 0.569 38.384 38.460 -1.074 0.000 1.373 105 Y HN 0.052 nan 8.280 nan 0.000 0.451 106 W N 1.778 123.059 121.300 -0.033 0.000 2.666 106 W HA 0.740 5.400 4.660 0.000 0.000 0.334 106 W C -0.582 175.898 176.519 -0.065 0.000 1.051 106 W CA -0.635 56.615 57.345 -0.157 0.000 1.224 106 W CB 2.380 31.802 29.460 -0.062 0.000 1.405 106 W HN 0.711 nan 8.180 nan 0.000 0.513 107 S N 1.384 117.084 115.700 0.000 0.000 2.532 107 S HA 0.724 5.194 4.470 0.000 0.000 0.301 107 S C -1.422 172.889 174.600 -0.483 0.000 1.083 107 S CA -0.738 57.450 58.200 -0.020 0.000 1.025 107 S CB 1.248 64.558 63.200 0.183 0.000 1.056 107 S HN 0.386 nan 8.310 nan 0.000 0.494 108 Y N 0.105 120.272 120.300 -0.223 0.000 2.485 108 Y HA 0.590 5.140 4.550 0.000 0.000 0.345 108 Y C 0.082 175.851 175.900 -0.218 0.000 0.998 108 Y CA -0.831 57.089 58.100 -0.301 0.000 1.059 108 Y CB 2.102 40.328 38.460 -0.390 0.000 1.234 108 Y HN 0.713 nan 8.280 nan 0.000 0.461 109 E N 2.041 122.252 120.200 0.018 0.000 2.260 109 E HA 0.295 4.645 4.350 0.000 0.000 0.266 109 E C -1.939 174.742 176.600 0.135 0.000 0.887 109 E CA -0.731 55.732 56.400 0.106 0.000 0.777 109 E CB 1.752 31.463 29.700 0.018 0.000 1.205 109 E HN 0.571 nan 8.360 nan 0.000 0.414 110 Y N 1.442 121.817 120.300 0.124 0.000 2.721 110 Y HA 0.189 4.739 4.550 0.000 0.000 0.328 110 Y C 0.838 176.790 175.900 0.087 0.000 1.003 110 Y CA -0.724 57.469 58.100 0.155 0.000 1.275 110 Y CB 1.239 39.883 38.460 0.306 0.000 1.097 110 Y HN 0.489 nan 8.280 nan 0.000 0.514 111 T N -3.415 111.217 114.554 0.130 0.000 3.248 111 T HA 0.088 4.438 4.350 0.000 0.000 0.271 111 T C 0.623 175.291 174.700 -0.054 0.000 1.005 111 T CA -0.348 61.784 62.100 0.052 0.000 0.902 111 T CB 0.027 68.914 68.868 0.032 0.000 1.102 111 T HN 0.348 nan 8.240 nan 0.000 0.548 112 D N 1.317 121.616 120.400 -0.167 0.000 2.097 112 D HA -0.018 4.622 4.640 0.000 0.000 0.197 112 D C 0.894 176.865 176.300 -0.549 0.000 0.984 112 D CA 1.593 55.308 54.000 -0.475 0.000 0.826 112 D CB 0.100 40.377 40.800 -0.873 0.000 0.973 112 D HN 0.607 nan 8.370 nan 0.000 0.460 113 Y N -0.122 120.233 120.300 0.090 0.000 2.697 113 Y HA 0.266 4.816 4.550 0.000 0.000 0.268 113 Y C 1.111 177.040 175.900 0.048 0.000 1.092 113 Y CA -0.373 57.764 58.100 0.061 0.000 1.304 113 Y CB 0.072 38.567 38.460 0.058 0.000 1.446 113 Y HN -0.305 nan 8.280 nan 0.000 0.491 114 E N 1.038 121.375 120.200 0.229 0.000 2.239 114 E HA 0.197 4.547 4.350 0.000 0.000 0.261 114 E C -1.189 175.469 176.600 0.098 0.000 1.016 114 E CA -0.450 56.026 56.400 0.127 0.000 0.882 114 E CB 1.104 30.860 29.700 0.093 0.000 1.190 114 E HN 0.114 nan 8.360 nan 0.000 0.415 115 D N 1.130 121.572 120.400 0.070 0.000 2.639 115 D HA 0.183 4.823 4.640 0.000 0.000 0.233 115 D C -0.836 175.512 176.300 0.079 0.000 1.161 115 D CA -0.282 53.760 54.000 0.070 0.000 1.003 115 D CB -0.144 40.687 40.800 0.051 0.000 1.034 115 D HN -0.006 nan 8.370 nan 0.000 0.514 116 L N 2.055 123.346 121.223 0.113 0.000 2.275 116 L HA 0.656 4.996 4.340 0.000 0.000 0.288 116 L C -0.408 176.596 176.870 0.223 0.000 1.046 116 L CA -0.265 54.652 54.840 0.128 0.000 0.805 116 L CB 0.919 43.020 42.059 0.071 0.000 1.193 116 L HN 0.198 nan 8.230 nan 0.000 0.426 117 S N 4.317 120.157 115.700 0.234 0.000 2.537 117 S HA 0.872 5.342 4.470 0.000 0.000 0.271 117 S C -0.975 173.812 174.600 0.311 0.000 1.148 117 S CA -0.675 57.650 58.200 0.208 0.000 0.868 117 S CB 1.066 64.338 63.200 0.120 0.000 1.115 117 S HN 0.914 nan 8.310 nan 0.000 0.461 118 F N -0.909 119.209 119.950 0.279 0.000 2.713 118 F HA 0.787 5.314 4.527 0.000 0.000 0.311 118 F C -1.414 174.594 175.800 0.347 0.000 1.141 118 F CA -1.014 57.144 58.000 0.262 0.000 0.939 118 F CB 0.267 39.418 39.000 0.252 0.000 1.325 118 F HN 0.429 nan 8.300 nan 0.000 0.453 119 D N 0.594 121.310 120.400 0.526 0.000 2.294 119 D HA 0.472 5.112 4.640 0.000 0.000 0.250 119 D C -1.031 175.674 176.300 0.675 0.000 1.058 119 D CA -0.248 54.035 54.000 0.472 0.000 0.950 119 D CB 1.906 42.858 40.800 0.254 0.000 1.158 119 D HN 0.588 nan 8.370 nan 0.000 0.453 120 S N 1.196 117.278 115.700 0.637 0.000 2.746 120 S HA 0.383 4.853 4.470 0.000 0.000 0.273 120 S C -1.573 173.326 174.600 0.497 0.000 1.172 120 S CA -0.575 58.023 58.200 0.664 0.000 1.116 120 S CB -0.252 63.474 63.200 0.877 0.000 1.057 120 S HN 0.258 nan 8.310 nan 0.000 0.483 121 Y N 2.658 123.168 120.300 0.351 0.000 2.457 121 Y HA 0.476 5.026 4.550 0.000 0.000 0.333 121 Y C 0.595 176.655 175.900 0.266 0.000 1.119 121 Y CA -0.964 57.311 58.100 0.292 0.000 1.143 121 Y CB 1.533 40.089 38.460 0.160 0.000 1.230 121 Y HN 0.571 nan 8.280 nan 0.000 0.469 122 M N 3.772 123.637 119.600 0.441 0.000 2.239 122 M HA 0.196 4.676 4.480 0.000 0.000 0.348 122 M C -0.954 175.501 176.300 0.258 0.000 1.239 122 M CA -0.240 55.258 55.300 0.331 0.000 1.114 122 M CB 0.247 33.042 32.600 0.325 0.000 1.641 122 M HN 0.434 nan 8.290 nan 0.000 0.453 123 I N 7.357 128.047 120.570 0.199 0.000 2.436 123 I HA 0.213 4.383 4.170 0.000 0.000 0.289 123 I C -2.004 174.172 176.117 0.099 0.000 1.083 123 I CA -2.100 59.282 61.300 0.135 0.000 1.372 123 I CB -0.027 38.043 38.000 0.117 0.000 1.408 123 I HN 0.495 nan 8.210 nan 0.000 0.516 124 P HA 0.047 nan 4.420 nan 0.000 0.265 124 P C 1.028 178.334 177.300 0.011 0.000 1.187 124 P CA 0.211 63.320 63.100 0.015 0.000 0.766 124 P CB 0.517 32.215 31.700 -0.003 0.000 0.820 125 T N 0.656 115.202 114.554 -0.012 0.000 2.759 125 T HA -0.185 4.165 4.350 0.000 0.000 0.269 125 T C 1.797 176.495 174.700 -0.004 0.000 1.042 125 T CA 2.138 64.236 62.100 -0.003 0.000 1.140 125 T CB -0.682 68.176 68.868 -0.017 0.000 0.864 125 T HN 0.610 nan 8.240 nan 0.000 0.455 126 S N 1.510 117.202 115.700 -0.014 0.000 2.442 126 S HA -0.078 4.392 4.470 0.000 0.000 0.236 126 S C 1.515 176.114 174.600 -0.002 0.000 1.007 126 S CA 0.866 59.059 58.200 -0.011 0.000 0.965 126 S CB -0.312 62.878 63.200 -0.018 0.000 0.773 126 S HN 0.632 nan 8.310 nan 0.000 0.504 127 E N 0.507 120.710 120.200 0.005 0.000 2.476 127 E HA 0.317 4.667 4.350 0.000 0.000 0.196 127 E C -0.438 176.175 176.600 0.022 0.000 1.029 127 E CA -0.345 56.062 56.400 0.012 0.000 0.896 127 E CB 0.203 29.911 29.700 0.014 0.000 1.012 127 E HN 0.525 nan 8.360 nan 0.000 0.475 128 L N 2.176 123.413 121.223 0.024 0.000 2.453 128 L HA 0.074 4.414 4.340 0.000 0.000 0.272 128 L C 0.614 177.498 176.870 0.023 0.000 1.182 128 L CA 0.330 55.188 54.840 0.030 0.000 0.858 128 L CB 0.300 42.377 42.059 0.029 0.000 1.120 128 L HN -0.095 nan 8.230 nan 0.000 0.474 129 K N 3.494 123.910 120.400 0.027 0.000 2.154 129 K HA 0.313 4.633 4.320 0.000 0.000 0.264 129 K C -2.268 174.342 176.600 0.017 0.000 1.008 129 K CA -1.789 54.510 56.287 0.021 0.000 0.937 129 K CB 0.388 32.902 32.500 0.023 0.000 1.002 129 K HN 0.262 nan 8.250 nan 0.000 0.469 130 P HA -0.114 nan 4.420 nan 0.000 0.260 130 P C 0.525 177.829 177.300 0.007 0.000 1.172 130 P CA 1.187 64.291 63.100 0.008 0.000 0.760 130 P CB 0.303 32.006 31.700 0.006 0.000 0.773 131 G N 1.879 110.681 108.800 0.004 0.000 2.195 131 G HA2 -0.227 3.733 3.960 0.000 0.000 0.246 131 G HA3 -0.227 3.733 3.960 0.000 0.000 0.246 131 G C 0.121 175.022 174.900 0.001 0.000 0.984 131 G CA -0.353 44.748 45.100 0.001 0.000 0.633 131 G HN 0.540 nan 8.290 nan 0.000 0.525 132 E N -0.040 120.166 120.200 0.011 0.000 2.343 132 E HA 0.520 4.870 4.350 0.000 0.000 0.269 132 E C 0.397 176.999 176.600 0.004 0.000 1.047 132 E CA -0.563 55.849 56.400 0.019 0.000 0.874 132 E CB 0.864 30.588 29.700 0.041 0.000 1.033 132 E HN 0.323 nan 8.360 nan 0.000 0.409 133 L N 2.908 124.124 121.223 -0.012 0.000 2.319 133 L HA 0.274 4.614 4.340 0.000 0.000 0.280 133 L C 0.783 177.655 176.870 0.005 0.000 1.099 133 L CA -0.207 54.608 54.840 -0.043 0.000 0.828 133 L CB 0.385 42.349 42.059 -0.159 0.000 1.150 133 L HN 0.325 nan 8.230 nan 0.000 0.442 134 R N 3.713 124.219 120.500 0.010 0.000 2.570 134 R HA 0.138 4.478 4.340 0.000 0.000 0.277 134 R C 0.740 177.081 176.300 0.068 0.000 1.039 134 R CA 0.103 56.227 56.100 0.041 0.000 1.065 134 R CB 0.248 30.568 30.300 0.032 0.000 0.964 134 R HN 0.755 nan 8.270 nan 0.000 0.428 135 L N 2.433 123.728 121.223 0.119 0.000 5.188 135 L HA -0.360 3.980 4.340 0.000 0.000 0.431 135 L C 0.787 177.764 176.870 0.177 0.000 1.017 135 L CA 0.788 55.741 54.840 0.188 0.000 1.195 135 L CB -1.308 40.871 42.059 0.200 0.000 1.860 135 L HN 0.722 nan 8.230 nan 0.000 0.691 136 L N -0.953 120.356 121.223 0.143 0.000 2.537 136 L HA 0.206 4.546 4.340 0.000 0.000 0.224 136 L C 1.261 178.334 176.870 0.337 0.000 1.065 136 L CA 0.067 55.030 54.840 0.204 0.000 0.860 136 L CB 0.157 42.237 42.059 0.034 0.000 1.086 136 L HN 0.137 nan 8.230 nan 0.000 0.482 137 E N 1.547 121.906 120.200 0.264 0.000 2.366 137 E HA 0.322 4.672 4.350 0.000 0.000 0.266 137 E C -0.370 176.371 176.600 0.235 0.000 1.051 137 E CA -0.055 56.507 56.400 0.269 0.000 0.884 137 E CB 2.175 31.990 29.700 0.191 0.000 1.006 137 E HN -0.059 nan 8.360 nan 0.000 0.417 138 V N -1.275 118.768 119.914 0.214 0.000 3.001 138 V HA 0.263 4.383 4.120 0.000 0.000 0.314 138 V C 0.730 176.947 176.094 0.204 0.000 1.099 138 V CA -0.818 61.628 62.300 0.243 0.000 0.989 138 V CB 1.843 33.835 31.823 0.283 0.000 1.040 138 V HN 0.568 nan 8.190 nan 0.000 0.434 139 D N 1.681 122.220 120.400 0.231 0.000 2.097 139 D HA -0.101 4.539 4.640 0.000 0.000 0.197 139 D C 0.295 176.692 176.300 0.161 0.000 0.984 139 D CA 1.290 55.396 54.000 0.177 0.000 0.826 139 D CB -0.475 40.428 40.800 0.172 0.000 0.973 139 D HN 0.578 nan 8.370 nan 0.000 0.460 140 N N 0.760 119.597 118.700 0.227 0.000 2.479 140 N HA 0.271 5.011 4.740 0.000 0.000 0.261 140 N C -0.442 175.207 175.510 0.231 0.000 0.979 140 N CA -0.440 52.713 53.050 0.171 0.000 0.930 140 N CB 1.801 40.395 38.487 0.178 0.000 1.172 140 N HN 0.128 nan 8.380 nan 0.000 0.499 141 R N 0.174 120.731 120.500 0.095 0.000 2.577 141 R HA 0.406 4.746 4.340 0.000 0.000 0.269 141 R C -0.024 176.299 176.300 0.038 0.000 1.084 141 R CA -0.656 55.462 56.100 0.031 0.000 1.163 141 R CB 0.879 31.127 30.300 -0.086 0.000 1.100 141 R HN 0.163 nan 8.270 nan 0.000 0.547 142 V N 3.124 123.000 119.914 -0.063 0.000 2.299 142 V HA 0.083 4.203 4.120 0.000 0.000 0.255 142 V C 0.106 176.139 176.094 -0.102 0.000 1.100 142 V CA -0.425 61.847 62.300 -0.047 0.000 0.938 142 V CB 0.645 32.306 31.823 -0.270 0.000 1.139 142 V HN 0.425 nan 8.190 nan 0.000 0.490 143 V N 7.141 126.841 119.914 -0.357 0.000 2.572 143 V HA 0.364 4.484 4.120 0.000 0.000 0.291 143 V C 0.135 176.180 176.094 -0.082 0.000 1.039 143 V CA 0.152 62.113 62.300 -0.566 0.000 1.055 143 V CB 0.911 31.766 31.823 -1.615 0.000 0.969 143 V HN 0.618 nan 8.190 nan 0.000 0.482 144 L N 6.355 127.529 121.223 -0.082 0.000 2.415 144 L HA 0.558 4.898 4.340 0.000 0.000 0.256 144 L C -2.697 174.020 176.870 -0.254 0.000 1.010 144 L CA -1.866 52.844 54.840 -0.216 0.000 0.826 144 L CB 3.320 45.303 42.059 -0.126 0.000 1.405 144 L HN 0.378 nan 8.230 nan 0.000 0.410 145 P HA 0.189 nan 4.420 nan 0.000 0.286 145 P C -0.901 176.334 177.300 -0.108 0.000 1.269 145 P CA -0.525 62.455 63.100 -0.200 0.000 0.787 145 P CB 1.086 32.639 31.700 -0.245 0.000 0.920 146 M N 0.654 120.234 119.600 -0.033 0.000 2.198 146 M HA 0.240 4.720 4.480 0.000 0.000 0.315 146 M C 0.277 176.566 176.300 -0.018 0.000 1.134 146 M CA 0.293 55.580 55.300 -0.021 0.000 1.171 146 M CB -0.109 32.497 32.600 0.009 0.000 1.413 146 M HN 0.378 nan 8.290 nan 0.000 0.467 147 E N -0.462 119.724 120.200 -0.024 0.000 2.660 147 E HA -0.192 4.158 4.350 0.000 0.000 0.260 147 E C -1.132 175.457 176.600 -0.018 0.000 1.122 147 E CA 0.833 57.223 56.400 -0.017 0.000 0.755 147 E CB -1.426 28.274 29.700 -0.000 0.000 1.345 147 E HN 0.690 nan 8.360 nan 0.000 0.421 148 M N -0.237 119.343 119.600 -0.034 0.000 2.457 148 M HA 0.238 4.718 4.480 0.000 0.000 0.300 148 M C -0.160 176.114 176.300 -0.044 0.000 1.141 148 M CA -0.625 54.656 55.300 -0.033 0.000 0.901 148 M CB 2.226 34.804 32.600 -0.037 0.000 1.687 148 M HN -0.219 nan 8.290 nan 0.000 0.449 149 T N 3.851 118.386 114.554 -0.032 0.000 2.738 149 T HA 0.482 4.832 4.350 0.000 0.000 0.293 149 T C -0.185 174.489 174.700 -0.044 0.000 0.913 149 T CA 0.099 62.177 62.100 -0.036 0.000 1.103 149 T CB -0.425 68.428 68.868 -0.025 0.000 0.880 149 T HN 0.348 nan 8.240 nan 0.000 0.526 150 I N 2.915 123.449 120.570 -0.060 0.000 2.493 150 I HA 0.462 4.632 4.170 0.000 0.000 0.298 150 I C 0.446 176.516 176.117 -0.078 0.000 0.998 150 I CA -0.996 60.259 61.300 -0.074 0.000 1.137 150 I CB 1.854 39.794 38.000 -0.099 0.000 1.310 150 I HN 0.349 nan 8.210 nan 0.000 0.445 151 R N 6.561 127.008 120.500 -0.088 0.000 2.255 151 R HA 0.502 4.842 4.340 0.000 0.000 0.326 151 R C -1.212 174.999 176.300 -0.149 0.000 0.986 151 R CA -0.596 55.445 56.100 -0.099 0.000 0.847 151 R CB 0.857 31.107 30.300 -0.084 0.000 1.111 151 R HN 0.519 nan 8.270 nan 0.000 0.452 152 M N 6.144 125.639 119.600 -0.176 0.000 2.205 152 M HA 0.348 4.828 4.480 0.000 0.000 0.344 152 M C -0.867 175.274 176.300 -0.264 0.000 1.085 152 M CA -0.683 54.445 55.300 -0.286 0.000 1.001 152 M CB 1.521 33.888 32.600 -0.389 0.000 1.626 152 M HN 0.560 nan 8.290 nan 0.000 0.442 153 L N 3.909 124.962 121.223 -0.282 0.000 2.322 153 L HA 0.701 5.041 4.340 0.000 0.000 0.281 153 L C -0.656 176.046 176.870 -0.281 0.000 1.014 153 L CA -0.894 53.813 54.840 -0.222 0.000 0.815 153 L CB 1.877 43.834 42.059 -0.169 0.000 1.247 153 L HN 0.326 nan 8.230 nan 0.000 0.421 154 V N 1.939 121.721 119.914 -0.220 0.000 2.540 154 V HA 0.696 4.816 4.120 0.000 0.000 0.302 154 V C -0.198 175.837 176.094 -0.100 0.000 1.035 154 V CA -0.298 61.881 62.300 -0.202 0.000 0.873 154 V CB 1.792 33.521 31.823 -0.156 0.000 0.992 154 V HN 0.859 nan 8.190 nan 0.000 0.428 155 S N 2.283 117.933 115.700 -0.084 0.000 2.790 155 S HA 0.838 5.308 4.470 0.000 0.000 0.292 155 S C -1.118 173.437 174.600 -0.075 0.000 1.197 155 S CA -0.094 58.066 58.200 -0.066 0.000 0.851 155 S CB 2.105 65.250 63.200 -0.092 0.000 1.217 155 S HN 1.023 nan 8.310 nan 0.000 0.526 156 S N -0.367 115.267 115.700 -0.110 0.000 2.541 156 S HA 0.516 4.986 4.470 0.000 0.000 0.271 156 S C -0.792 173.677 174.600 -0.217 0.000 1.133 156 S CA -0.425 57.667 58.200 -0.181 0.000 0.876 156 S CB 1.745 64.919 63.200 -0.042 0.000 1.105 156 S HN 0.695 nan 8.310 nan 0.000 0.470 157 E N 1.169 121.161 120.200 -0.347 0.000 2.481 157 E HA 0.139 4.489 4.350 0.000 0.000 0.198 157 E C -0.385 176.130 176.600 -0.141 0.000 1.027 157 E CA 0.288 56.557 56.400 -0.219 0.000 0.900 157 E CB 0.418 30.009 29.700 -0.182 0.000 0.993 157 E HN 0.762 nan 8.360 nan 0.000 0.482 158 D N -1.142 119.170 120.400 -0.146 0.000 2.816 158 D HA 0.008 4.648 4.640 0.000 0.000 0.139 158 D C 0.648 176.877 176.300 -0.119 0.000 1.328 158 D CA -0.175 53.758 54.000 -0.112 0.000 1.565 158 D CB -0.126 40.602 40.800 -0.121 0.000 1.687 158 D HN -0.066 nan 8.370 nan 0.000 0.184 159 V N -0.559 119.256 119.914 -0.164 0.000 3.513 159 V HA 0.547 4.667 4.120 0.000 0.000 0.297 159 V C 0.373 176.277 176.094 -0.316 0.000 1.058 159 V CA -1.184 60.978 62.300 -0.229 0.000 1.003 159 V CB 0.291 31.957 31.823 -0.262 0.000 1.236 159 V HN 0.339 nan 8.190 nan 0.000 0.436 160 L N 1.883 122.925 121.223 -0.302 0.000 2.439 160 L HA 0.482 4.822 4.340 0.000 0.000 0.269 160 L C 0.339 176.928 176.870 -0.468 0.000 1.179 160 L CA 0.083 54.775 54.840 -0.246 0.000 0.828 160 L CB -0.008 41.966 42.059 -0.141 0.000 1.106 160 L HN 0.764 nan 8.230 nan 0.000 0.467 161 H N 0.500 119.561 119.070 -0.015 0.000 2.943 161 H HA 0.470 5.026 4.556 0.000 0.000 0.323 161 H C -1.206 174.252 175.328 0.217 0.000 1.296 161 H CA -0.737 55.340 56.048 0.050 0.000 1.155 161 H CB 2.238 31.898 29.762 -0.171 0.000 1.882 161 H HN 0.446 nan 8.280 nan 0.000 0.553 162 S N 0.245 116.268 115.700 0.537 0.000 2.668 162 S HA 0.183 4.653 4.470 0.000 0.000 0.277 162 S C -1.864 173.057 174.600 0.535 0.000 1.170 162 S CA -0.652 57.814 58.200 0.444 0.000 0.994 162 S CB 0.625 63.978 63.200 0.256 0.000 1.051 162 S HN 0.486 nan 8.310 nan 0.000 0.484 163 W N 5.642 127.033 121.300 0.153 0.000 2.387 163 W HA 0.649 5.309 4.660 0.000 0.000 0.310 163 W C -0.176 176.271 176.519 -0.120 0.000 1.181 163 W CA 0.003 57.209 57.345 -0.232 0.000 1.333 163 W CB 0.544 29.724 29.460 -0.466 0.000 1.286 163 W HN 0.805 nan 8.180 nan 0.000 0.455 164 A N 4.435 127.009 122.820 -0.409 0.000 2.386 164 A HA 0.814 5.134 4.320 0.000 0.000 0.311 164 A C -1.739 175.539 177.584 -0.509 0.000 1.068 164 A CA -0.733 51.111 52.037 -0.322 0.000 0.743 164 A CB 1.839 20.774 19.000 -0.107 0.000 1.258 164 A HN 0.375 nan 8.150 nan 0.000 0.429 165 V N 4.080 123.777 119.914 -0.361 0.000 2.538 165 V HA 0.225 4.345 4.120 0.000 0.000 0.265 165 V C -2.050 173.964 176.094 -0.133 0.000 0.977 165 V CA -0.795 61.333 62.300 -0.286 0.000 0.852 165 V CB 1.318 32.930 31.823 -0.352 0.000 1.058 165 V HN 0.753 nan 8.190 nan 0.000 0.462 166 P HA -0.185 nan 4.420 nan 0.000 0.216 166 P C 1.758 179.041 177.300 -0.029 0.000 1.157 166 P CA 1.991 65.078 63.100 -0.022 0.000 0.880 166 P CB 0.200 31.914 31.700 0.024 0.000 0.791 167 S N -0.943 114.756 115.700 -0.001 0.000 2.419 167 S HA -0.111 4.359 4.470 0.000 0.000 0.235 167 S C 1.688 176.221 174.600 -0.113 0.000 1.019 167 S CA 1.083 59.277 58.200 -0.010 0.000 0.982 167 S CB -1.035 62.224 63.200 0.097 0.000 0.789 167 S HN 0.158 nan 8.310 nan 0.000 0.490 168 L N 0.559 121.702 121.223 -0.133 0.000 2.640 168 L HA 0.317 4.657 4.340 0.000 0.000 0.230 168 L C 1.453 178.252 176.870 -0.117 0.000 1.123 168 L CA 0.215 54.964 54.840 -0.152 0.000 0.900 168 L CB -0.198 41.769 42.059 -0.154 0.000 1.146 168 L HN 0.498 nan 8.230 nan 0.000 0.484 169 G N 1.306 110.038 108.800 -0.114 0.000 2.225 169 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 169 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 169 G C -0.148 174.711 174.900 -0.069 0.000 1.060 169 G CA -0.032 45.000 45.100 -0.112 0.000 0.833 169 G HN 0.230 nan 8.290 nan 0.000 0.498 170 L N -0.909 120.281 121.223 -0.055 0.000 2.346 170 L HA 0.870 5.210 4.340 0.000 0.000 0.274 170 L C 0.236 177.103 176.870 -0.006 0.000 1.007 170 L CA -1.018 53.817 54.840 -0.009 0.000 0.818 170 L CB 2.416 44.499 42.059 0.039 0.000 1.284 170 L HN 0.162 nan 8.230 nan 0.000 0.424 171 K N 1.528 121.955 120.400 0.044 0.000 2.636 171 K HA 0.350 4.670 4.320 0.000 0.000 0.286 171 K C -1.732 174.925 176.600 0.094 0.000 1.100 171 K CA -0.215 56.110 56.287 0.064 0.000 0.991 171 K CB 1.634 34.158 32.500 0.041 0.000 1.323 171 K HN 0.634 nan 8.250 nan 0.000 0.478 172 T N 2.845 117.491 114.554 0.153 0.000 2.840 172 T HA 0.231 4.581 4.350 0.000 0.000 0.287 172 T C -1.095 173.698 174.700 0.156 0.000 0.991 172 T CA -0.696 61.478 62.100 0.124 0.000 0.964 172 T CB 1.186 70.115 68.868 0.102 0.000 0.954 172 T HN 0.415 nan 8.240 nan 0.000 0.438 173 D N 2.571 123.039 120.400 0.114 0.000 2.414 173 D HA 0.393 5.033 4.640 0.000 0.000 0.242 173 D C 0.036 176.414 176.300 0.131 0.000 1.129 173 D CA 0.004 54.082 54.000 0.130 0.000 0.885 173 D CB 0.741 41.586 40.800 0.075 0.000 1.198 173 D HN 0.636 nan 8.370 nan 0.000 0.437 174 A N 3.077 126.009 122.820 0.187 0.000 2.341 174 A HA 0.500 4.820 4.320 0.000 0.000 0.326 174 A C -0.148 177.480 177.584 0.073 0.000 1.402 174 A CA -0.561 51.573 52.037 0.161 0.000 0.957 174 A CB -0.183 19.008 19.000 0.318 0.000 1.151 174 A HN 0.497 nan 8.150 nan 0.000 0.533 175 I N 4.792 125.374 120.570 0.020 0.000 2.406 175 I HA 0.341 4.511 4.170 0.000 0.000 0.290 175 I C -2.133 173.963 176.117 -0.036 0.000 0.999 175 I CA -2.424 58.867 61.300 -0.014 0.000 1.124 175 I CB 2.494 40.485 38.000 -0.015 0.000 1.289 175 I HN 0.431 nan 8.210 nan 0.000 0.441 176 P HA 0.070 nan 4.420 nan 0.000 0.267 176 P C 0.726 177.997 177.300 -0.049 0.000 1.205 176 P CA 0.518 63.581 63.100 -0.061 0.000 0.765 176 P CB 0.970 32.629 31.700 -0.068 0.000 0.828 177 G N 2.002 110.772 108.800 -0.049 0.000 2.176 177 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 177 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 177 G C 0.185 175.062 174.900 -0.038 0.000 0.979 177 G CA 0.002 45.078 45.100 -0.040 0.000 0.641 177 G HN 0.798 nan 8.290 nan 0.000 0.530 178 R N -0.740 119.735 120.500 -0.041 0.000 2.686 178 R HA 0.697 5.037 4.340 0.000 0.000 0.283 178 R C -1.615 174.658 176.300 -0.045 0.000 0.978 178 R CA -1.062 55.015 56.100 -0.038 0.000 0.897 178 R CB 1.157 31.439 30.300 -0.030 0.000 1.192 178 R HN 0.273 nan 8.270 nan 0.000 0.457 179 L N 4.109 125.304 121.223 -0.047 0.000 2.337 179 L HA 0.441 4.781 4.340 0.000 0.000 0.269 179 L C -1.308 175.528 176.870 -0.058 0.000 1.018 179 L CA -0.453 54.352 54.840 -0.060 0.000 0.876 179 L CB 1.005 43.028 42.059 -0.061 0.000 1.236 179 L HN 0.545 nan 8.230 nan 0.000 0.436 180 N N 3.278 121.943 118.700 -0.058 0.000 2.499 180 N HA 0.273 5.013 4.740 0.000 0.000 0.281 180 N C -0.782 174.685 175.510 -0.072 0.000 1.098 180 N CA -0.156 52.863 53.050 -0.051 0.000 0.979 180 N CB 1.528 39.998 38.487 -0.029 0.000 1.121 180 N HN 0.598 nan 8.380 nan 0.000 0.466 181 Q N 0.699 120.461 119.800 -0.064 0.000 2.309 181 Q HA 0.539 4.879 4.340 0.000 0.000 0.264 181 Q C -1.093 174.870 176.000 -0.062 0.000 1.008 181 Q CA -0.493 55.265 55.803 -0.075 0.000 0.853 181 Q CB 1.399 30.097 28.738 -0.066 0.000 1.314 181 Q HN 0.552 nan 8.270 nan 0.000 0.448 182 T N 1.030 115.541 114.554 -0.072 0.000 2.868 182 T HA 0.562 4.912 4.350 0.000 0.000 0.306 182 T C -1.305 173.363 174.700 -0.055 0.000 1.224 182 T CA -0.337 61.735 62.100 -0.046 0.000 1.012 182 T CB 1.703 70.566 68.868 -0.009 0.000 1.221 182 T HN 0.747 nan 8.240 nan 0.000 0.499 183 T N 1.513 116.044 114.554 -0.039 0.000 2.885 183 T HA 0.766 5.116 4.350 0.000 0.000 0.285 183 T C -0.725 173.957 174.700 -0.030 0.000 1.019 183 T CA -0.838 61.236 62.100 -0.043 0.000 1.010 183 T CB 1.321 70.164 68.868 -0.042 0.000 1.022 183 T HN 0.635 nan 8.240 nan 0.000 0.466 184 L N 3.180 124.382 121.223 -0.035 0.000 2.381 184 L HA 0.814 5.154 4.340 0.000 0.000 0.268 184 L C -1.306 175.532 176.870 -0.052 0.000 0.997 184 L CA -1.061 53.761 54.840 -0.029 0.000 0.818 184 L CB 1.988 44.047 42.059 0.000 0.000 1.310 184 L HN 0.759 nan 8.230 nan 0.000 0.416 185 M N 4.673 124.233 119.600 -0.067 0.000 2.284 185 M HA 0.180 4.660 4.480 0.000 0.000 0.229 185 M C -1.512 174.729 176.300 -0.097 0.000 0.984 185 M CA -0.035 55.222 55.300 -0.071 0.000 1.016 185 M CB 1.491 34.057 32.600 -0.056 0.000 2.379 185 M HN 0.614 nan 8.290 nan 0.000 0.459 186 S N 1.563 117.195 115.700 -0.112 0.000 2.513 186 S HA 0.428 4.898 4.470 0.000 0.000 0.276 186 S C 0.902 175.443 174.600 -0.097 0.000 1.254 186 S CA -0.134 57.972 58.200 -0.156 0.000 1.053 186 S CB 0.903 63.986 63.200 -0.194 0.000 0.958 186 S HN 0.694 nan 8.310 nan 0.000 0.491 187 S N 4.307 119.949 115.700 -0.096 0.000 2.522 187 S HA 0.181 4.651 4.470 0.000 0.000 0.227 187 S C 0.556 175.144 174.600 -0.020 0.000 0.986 187 S CA 0.447 58.619 58.200 -0.047 0.000 0.929 187 S CB -0.019 63.157 63.200 -0.040 0.000 0.769 187 S HN 0.676 nan 8.310 nan 0.000 0.529 188 R N 0.513 121.003 120.500 -0.017 0.000 2.799 188 R HA 0.423 4.763 4.340 0.000 0.000 0.270 188 R C -3.090 173.276 176.300 0.111 0.000 1.010 188 R CA -2.089 54.041 56.100 0.050 0.000 0.916 188 R CB 1.200 31.556 30.300 0.093 0.000 1.228 188 R HN 0.004 nan 8.270 nan 0.000 0.469 189 P HA 0.426 nan 4.420 nan 0.000 0.278 189 P C -0.181 177.203 177.300 0.140 0.000 1.266 189 P CA -0.030 63.128 63.100 0.096 0.000 0.807 189 P CB 1.357 33.068 31.700 0.018 0.000 1.094 190 G N -0.788 108.031 108.800 0.031 0.000 2.325 190 G HA2 0.152 4.112 3.960 0.000 0.000 0.285 190 G HA3 0.152 4.112 3.960 0.000 0.000 0.285 190 G C -2.047 172.610 174.900 -0.405 0.000 1.303 190 G CA -0.834 44.151 45.100 -0.192 0.000 0.970 190 G HN 0.487 nan 8.290 nan 0.000 0.490 191 L N 0.185 121.006 121.223 -0.670 0.000 2.333 191 L HA 0.670 5.010 4.340 0.000 0.000 0.280 191 L C -1.138 175.180 176.870 -0.921 0.000 1.004 191 L CA -0.787 53.701 54.840 -0.588 0.000 0.820 191 L CB 1.784 43.682 42.059 -0.268 0.000 1.247 191 L HN 0.573 nan 8.230 nan 0.000 0.416 192 Y N 1.886 122.067 120.300 -0.198 0.000 2.338 192 Y HA 0.479 5.029 4.550 0.000 0.000 0.333 192 Y C -0.634 175.112 175.900 -0.256 0.000 0.968 192 Y CA -0.707 57.335 58.100 -0.098 0.000 1.123 192 Y CB 1.501 39.912 38.460 -0.081 0.000 1.165 192 Y HN 0.324 nan 8.280 nan 0.000 0.452 193 Y N 1.097 121.413 120.300 0.027 0.000 2.419 193 Y HA 0.819 5.369 4.550 0.000 0.000 0.328 193 Y C 0.726 176.579 175.900 -0.078 0.000 1.162 193 Y CA -0.866 57.216 58.100 -0.031 0.000 1.174 193 Y CB 2.138 40.586 38.460 -0.019 0.000 1.228 193 Y HN 0.720 nan 8.280 nan 0.000 0.473 194 G N 0.719 109.528 108.800 0.014 0.000 2.649 194 G HA2 0.638 4.598 3.960 0.000 0.000 0.290 194 G HA3 0.638 4.598 3.960 0.000 0.000 0.290 194 G C -2.044 172.829 174.900 -0.046 0.000 1.426 194 G CA -0.960 44.081 45.100 -0.098 0.000 0.794 194 G HN 0.478 nan 8.290 nan 0.000 0.483 195 Q N -1.047 118.731 119.800 -0.038 0.000 2.416 195 Q HA 0.410 4.750 4.340 0.000 0.000 0.281 195 Q C -0.741 175.330 176.000 0.118 0.000 1.067 195 Q CA -0.786 55.048 55.803 0.052 0.000 0.809 195 Q CB 2.952 31.697 28.738 0.012 0.000 1.418 195 Q HN 0.742 nan 8.270 nan 0.000 0.411 196 C N 1.329 120.792 119.300 0.273 0.000 2.523 196 C HA 0.074 4.534 4.460 0.000 0.000 0.406 196 C C 0.704 175.863 174.990 0.282 0.000 1.449 196 C CA 0.412 59.687 59.018 0.427 0.000 1.588 196 C CB -0.841 27.163 27.740 0.441 0.000 2.514 196 C HN 0.754 nan 8.230 nan 0.000 0.606 197 S N 3.476 119.368 115.700 0.321 0.000 2.562 197 S HA 0.271 4.741 4.470 0.000 0.000 0.246 197 S C -0.446 174.303 174.600 0.249 0.000 1.056 197 S CA -0.077 58.274 58.200 0.252 0.000 1.042 197 S CB -0.245 63.044 63.200 0.149 0.000 0.822 197 S HN 0.867 nan 8.310 nan 0.000 0.465 198 E N 1.435 121.810 120.200 0.292 0.000 2.307 198 E HA 0.311 4.661 4.350 0.000 0.000 0.280 198 E C -0.742 175.732 176.600 -0.210 0.000 0.900 198 E CA -0.467 55.969 56.400 0.060 0.000 0.790 198 E CB 0.911 30.631 29.700 0.033 0.000 1.261 198 E HN 0.285 nan 8.360 nan 0.000 0.405 199 I N 4.985 125.243 120.570 -0.521 0.000 2.919 199 I HA -0.098 4.072 4.170 0.000 0.000 0.299 199 I C 0.403 176.244 176.117 -0.459 0.000 1.221 199 I CA 0.652 61.404 61.300 -0.914 0.000 1.424 199 I CB 0.114 37.832 38.000 -0.470 0.000 1.358 199 I HN 0.847 nan 8.210 nan 0.000 0.551 200 C N 4.947 124.054 119.300 -0.322 0.000 3.365 200 C HA 0.795 5.255 4.460 0.000 0.000 0.266 200 C C 0.640 175.788 174.990 0.264 0.000 1.631 200 C CA 0.020 58.985 59.018 -0.090 0.000 1.789 200 C CB -1.118 26.525 27.740 -0.162 0.000 3.088 200 C HN 1.236 nan 8.230 nan 0.000 0.547 201 G N 1.333 110.258 108.800 0.209 0.000 2.396 201 G HA2 0.025 3.985 3.960 0.000 0.000 0.254 201 G HA3 0.025 3.985 3.960 0.000 0.000 0.254 201 G C 0.546 175.498 174.900 0.086 0.000 1.248 201 G CA 0.003 45.293 45.100 0.315 0.000 1.033 201 G HN 0.413 nan 8.290 nan 0.000 0.502 202 S N 0.475 116.114 115.700 -0.101 0.000 2.400 202 S HA -0.152 4.318 4.470 0.000 0.000 0.234 202 S C 1.387 175.589 174.600 -0.664 0.000 1.049 202 S CA 1.970 59.891 58.200 -0.464 0.000 1.039 202 S CB -0.213 62.660 63.200 -0.545 0.000 0.856 202 S HN 0.607 nan 8.310 nan 0.000 0.465 203 N N -0.061 117.818 118.700 -1.368 0.000 2.480 203 N HA 0.154 4.894 4.740 0.000 0.000 0.281 203 N C 0.538 175.884 175.510 -0.273 0.000 1.381 203 N CA -0.047 52.614 53.050 -0.648 0.000 0.903 203 N CB 0.397 38.609 38.487 -0.458 0.000 1.274 203 N HN 0.456 nan 8.380 nan 0.000 0.505 204 H N 0.694 119.612 119.070 -0.254 0.000 2.387 204 H HA 0.023 4.579 4.556 0.000 0.000 0.299 204 H C 1.196 176.430 175.328 -0.156 0.000 1.099 204 H CA 1.959 57.989 56.048 -0.030 0.000 1.315 204 H CB 0.262 30.012 29.762 -0.019 0.000 1.380 204 H HN -0.010 nan 8.280 nan 0.000 0.513 205 S N -0.721 114.595 115.700 -0.639 0.000 2.522 205 S HA 0.023 4.493 4.470 0.000 0.000 0.227 205 S C 0.124 174.198 174.600 -0.877 0.000 0.986 205 S CA 0.490 58.123 58.200 -0.946 0.000 0.929 205 S CB -0.021 62.384 63.200 -1.324 0.000 0.769 205 S HN 0.443 nan 8.310 nan 0.000 0.529 206 F N 1.797 121.743 119.950 -0.007 0.000 2.831 206 F HA 0.441 4.968 4.527 0.000 0.000 0.355 206 F C 0.215 176.107 175.800 0.153 0.000 1.341 206 F CA -0.642 57.397 58.000 0.065 0.000 1.201 206 F CB -0.095 38.932 39.000 0.044 0.000 1.058 206 F HN 0.060 nan 8.300 nan 0.000 0.514 207 M N 0.597 120.355 119.600 0.264 0.000 2.850 207 M HA 0.462 4.942 4.480 0.000 0.000 0.288 207 M C -3.300 173.256 176.300 0.427 0.000 1.450 207 M CA -1.593 53.891 55.300 0.305 0.000 0.555 207 M CB 0.928 33.621 32.600 0.155 0.000 1.507 207 M HN -0.233 nan 8.290 nan 0.000 0.415 208 P HA 0.446 nan 4.420 nan 0.000 0.274 208 P C -0.777 176.720 177.300 0.329 0.000 1.256 208 P CA -0.050 63.242 63.100 0.319 0.000 0.795 208 P CB 1.498 33.355 31.700 0.262 0.000 1.038 209 I N -0.097 120.533 120.570 0.099 0.000 2.465 209 I HA 0.322 4.492 4.170 0.000 0.000 0.291 209 I C -0.531 175.512 176.117 -0.122 0.000 1.014 209 I CA -0.919 60.337 61.300 -0.073 0.000 1.093 209 I CB 2.233 39.915 38.000 -0.530 0.000 1.267 209 I HN -0.023 nan 8.210 nan 0.000 0.431 210 V N 6.985 126.825 119.914 -0.123 0.000 2.482 210 V HA 0.437 4.557 4.120 0.000 0.000 0.295 210 V C -0.242 175.706 176.094 -0.243 0.000 1.026 210 V CA -0.548 61.553 62.300 -0.332 0.000 0.856 210 V CB 1.823 33.431 31.823 -0.359 0.000 1.001 210 V HN 0.464 nan 8.190 nan 0.000 0.424 211 L N 3.946 125.025 121.223 -0.239 0.000 2.295 211 L HA 0.625 4.965 4.340 0.000 0.000 0.285 211 L C 0.111 176.904 176.870 -0.129 0.000 1.035 211 L CA -0.317 54.457 54.840 -0.110 0.000 0.806 211 L CB 1.747 43.812 42.059 0.010 0.000 1.214 211 L HN 0.694 nan 8.230 nan 0.000 0.426 212 E N 4.072 124.193 120.200 -0.133 0.000 2.141 212 E HA 0.310 4.660 4.350 0.000 0.000 0.259 212 E C -1.335 175.207 176.600 -0.097 0.000 0.883 212 E CA -0.689 55.619 56.400 -0.152 0.000 0.744 212 E CB 1.042 30.610 29.700 -0.221 0.000 1.150 212 E HN 0.399 nan 8.360 nan 0.000 0.420 213 L N 6.007 127.223 121.223 -0.012 0.000 2.257 213 L HA 0.403 4.743 4.340 0.000 0.000 0.290 213 L C 0.079 176.942 176.870 -0.012 0.000 1.044 213 L CA -0.471 54.379 54.840 0.017 0.000 0.810 213 L CB 0.612 42.742 42.059 0.120 0.000 1.193 213 L HN 0.471 nan 8.230 nan 0.000 0.425 214 V N 2.686 122.592 119.914 -0.014 0.000 3.158 214 V HA 0.731 4.851 4.120 0.000 0.000 0.311 214 V C -2.714 173.421 176.094 0.067 0.000 1.181 214 V CA -2.588 59.705 62.300 -0.012 0.000 1.054 214 V CB 1.998 33.803 31.823 -0.030 0.000 1.085 214 V HN 0.451 nan 8.190 nan 0.000 0.446 215 P HA 0.212 nan 4.420 nan 0.000 0.269 215 P C 0.718 178.166 177.300 0.246 0.000 1.215 215 P CA -0.211 62.992 63.100 0.172 0.000 0.780 215 P CB 0.608 32.449 31.700 0.236 0.000 0.898 216 L N 3.095 124.437 121.223 0.198 0.000 2.051 216 L HA -0.251 4.089 4.340 0.000 0.000 0.214 216 L C 1.910 178.945 176.870 0.276 0.000 1.076 216 L CA 2.115 57.106 54.840 0.251 0.000 0.758 216 L CB -0.853 41.313 42.059 0.178 0.000 0.890 216 L HN 0.229 nan 8.230 nan 0.000 0.433 217 K N -0.895 119.619 120.400 0.189 0.000 2.074 217 K HA -0.214 4.106 4.320 0.000 0.000 0.209 217 K C 2.168 178.800 176.600 0.053 0.000 1.048 217 K CA 2.115 58.448 56.287 0.077 0.000 0.926 217 K CB -0.722 31.765 32.500 -0.022 0.000 0.713 217 K HN 0.480 nan 8.250 nan 0.000 0.444 218 Y N -0.640 119.729 120.300 0.114 0.000 2.314 218 Y HA -0.161 4.389 4.550 0.000 0.000 0.293 218 Y C 2.142 178.143 175.900 0.167 0.000 1.129 218 Y CA 0.872 59.040 58.100 0.113 0.000 1.201 218 Y CB -0.344 38.169 38.460 0.089 0.000 0.999 218 Y HN 0.017 nan 8.280 nan 0.000 0.541 219 F N 1.424 121.520 119.950 0.243 0.000 2.134 219 F HA -0.194 4.333 4.527 0.000 0.000 0.299 219 F C 1.910 177.871 175.800 0.269 0.000 1.097 219 F CA 1.757 59.892 58.000 0.225 0.000 1.264 219 F CB -0.412 38.689 39.000 0.168 0.000 1.001 219 F HN 0.043 nan 8.300 nan 0.000 0.479 220 E N 0.280 120.461 120.200 -0.031 0.000 2.077 220 E HA -0.208 4.142 4.350 0.000 0.000 0.193 220 E C 2.155 178.669 176.600 -0.144 0.000 0.989 220 E CA 1.471 57.773 56.400 -0.164 0.000 0.800 220 E CB -0.216 29.464 29.700 -0.032 0.000 0.746 220 E HN 0.442 nan 8.360 nan 0.000 0.452 221 K N 0.105 120.471 120.400 -0.056 0.000 2.097 221 K HA -0.173 4.147 4.320 0.000 0.000 0.205 221 K C 1.876 178.455 176.600 -0.035 0.000 1.050 221 K CA 1.245 57.498 56.287 -0.056 0.000 0.938 221 K CB -0.235 32.234 32.500 -0.052 0.000 0.718 221 K HN 0.235 nan 8.250 nan 0.000 0.442 222 W N 1.962 123.169 121.300 -0.154 0.000 2.358 222 W HA -0.190 4.470 4.660 0.000 0.000 0.303 222 W C 2.053 178.416 176.519 -0.260 0.000 1.208 222 W CA 1.629 58.876 57.345 -0.163 0.000 1.274 222 W CB -0.216 29.179 29.460 -0.108 0.000 1.138 222 W HN -0.109 nan 8.180 nan 0.000 0.515 223 S N 0.725 116.230 115.700 -0.324 0.000 2.353 223 S HA -0.245 4.225 4.470 0.000 0.000 0.222 223 S C 2.077 176.409 174.600 -0.447 0.000 1.035 223 S CA 1.854 59.719 58.200 -0.558 0.000 1.025 223 S CB -1.212 61.682 63.200 -0.511 0.000 0.902 223 S HN 0.443 nan 8.310 nan 0.000 0.440 224 A N 1.865 124.510 122.820 -0.293 0.000 1.873 224 A HA -0.172 4.148 4.320 0.000 0.000 0.218 224 A C 2.384 179.826 177.584 -0.237 0.000 1.193 224 A CA 2.450 54.360 52.037 -0.212 0.000 0.629 224 A CB -1.292 17.615 19.000 -0.155 0.000 0.826 224 A HN 0.665 nan 8.150 nan 0.000 0.447 225 S N -1.685 113.859 115.700 -0.261 0.000 2.469 225 S HA -0.106 4.364 4.470 0.000 0.000 0.238 225 S C 1.605 176.002 174.600 -0.339 0.000 0.998 225 S CA 1.769 59.820 58.200 -0.249 0.000 0.957 225 S CB -0.346 62.731 63.200 -0.204 0.000 0.764 225 S HN 0.374 nan 8.310 nan 0.000 0.514 226 M N 0.891 120.176 119.600 -0.524 0.000 2.495 226 M HA 0.460 4.940 4.480 0.000 0.000 0.237 226 M C 0.324 176.430 176.300 -0.323 0.000 1.131 226 M CA -0.103 54.857 55.300 -0.568 0.000 1.032 226 M CB -0.384 31.559 32.600 -1.096 0.000 1.513 226 M HN 0.296 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.080 121.223 -0.238 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.761 54.840 -0.131 0.000 0.813 227 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502