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 3ag1_1_O 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 0.000 177.521 177.584 -0.105 0.000 1.274 2 A CA 0.000 51.933 52.037 -0.174 0.000 0.836 2 A CB 0.000 18.879 19.000 -0.202 0.000 0.831 3 Y N -0.218 120.071 120.300 -0.019 0.000 2.528 3 Y HA 0.840 5.390 4.550 -0.000 0.000 0.335 3 Y C -2.607 173.280 175.900 -0.021 0.000 1.093 3 Y CA -3.375 54.711 58.100 -0.024 0.000 1.134 3 Y CB -0.049 38.403 38.460 -0.014 0.000 1.253 3 Y HN 0.426 nan 8.280 nan 0.000 0.478 4 P HA 0.013 nan 4.420 nan 0.000 0.265 4 P C -0.073 177.296 177.300 0.114 0.000 1.187 4 P CA 0.443 63.590 63.100 0.078 0.000 0.766 4 P CB 0.312 32.053 31.700 0.069 0.000 0.820 5 M N -1.575 118.045 119.600 0.033 0.000 2.818 5 M HA -0.274 4.206 4.480 -0.000 0.000 0.194 5 M C 0.203 176.518 176.300 0.026 0.000 0.586 5 M CA 0.825 56.145 55.300 0.033 0.000 0.664 5 M CB -1.020 31.619 32.600 0.065 0.000 2.418 5 M HN 0.507 nan 8.290 nan 0.000 0.517 6 Q N 0.489 120.226 119.800 -0.105 0.000 2.337 6 Q HA 0.155 4.495 4.340 -0.000 0.000 0.270 6 Q C 0.809 176.736 176.000 -0.121 0.000 1.002 6 Q CA 0.066 55.734 55.803 -0.225 0.000 0.888 6 Q CB 0.665 28.992 28.738 -0.685 0.000 1.222 6 Q HN 0.612 nan 8.270 nan 0.000 0.400 7 L N 2.414 123.606 121.223 -0.050 0.000 2.316 7 L HA 0.287 4.627 4.340 -0.000 0.000 0.207 7 L C 1.093 177.904 176.870 -0.099 0.000 1.070 7 L CA 0.543 55.355 54.840 -0.046 0.000 0.820 7 L CB 0.041 42.109 42.059 0.014 0.000 0.992 7 L HN 0.730 nan 8.230 nan 0.000 0.466 8 G N -1.120 107.626 108.800 -0.090 0.000 3.122 8 G HA2 0.417 4.377 3.960 -0.000 0.000 0.180 8 G HA3 0.417 4.377 3.960 -0.000 0.000 0.180 8 G C -0.981 173.795 174.900 -0.206 0.000 1.279 8 G CA -0.620 44.387 45.100 -0.156 0.000 0.987 8 G HN -0.171 nan 8.290 nan 0.000 0.589 9 F N 1.020 120.940 119.950 -0.050 0.000 2.459 9 F HA 0.240 4.767 4.527 -0.000 0.000 0.346 9 F C 1.418 177.205 175.800 -0.022 0.000 1.128 9 F CA -0.228 57.732 58.000 -0.067 0.000 1.268 9 F CB 0.807 39.763 39.000 -0.074 0.000 1.161 9 F HN 0.220 nan 8.300 nan 0.000 0.583 10 Q N 1.631 121.540 119.800 0.183 0.000 2.369 10 Q HA -0.045 4.295 4.340 -0.000 0.000 0.295 10 Q C -0.726 175.377 176.000 0.171 0.000 1.075 10 Q CA -0.210 55.685 55.803 0.154 0.000 0.941 10 Q CB 0.306 29.117 28.738 0.122 0.000 1.260 10 Q HN 0.450 nan 8.270 nan 0.000 0.417 11 D N 0.669 121.179 120.400 0.184 0.000 2.423 11 D HA 0.150 4.790 4.640 -0.000 0.000 0.238 11 D C -0.438 175.901 176.300 0.065 0.000 1.142 11 D CA 0.183 54.259 54.000 0.125 0.000 0.884 11 D CB 0.542 41.417 40.800 0.126 0.000 1.199 11 D HN 0.560 nan 8.370 nan 0.000 0.438 12 A N 1.702 124.528 122.820 0.011 0.000 2.440 12 A HA 0.296 4.616 4.320 -0.000 0.000 0.251 12 A C 1.052 178.597 177.584 -0.065 0.000 1.089 12 A CA -0.117 51.890 52.037 -0.050 0.000 0.779 12 A CB 0.332 19.283 19.000 -0.082 0.000 1.022 12 A HN 0.536 nan 8.150 nan 0.000 0.492 13 T N 0.950 115.419 114.554 -0.142 0.000 3.014 13 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 13 T C 0.829 175.395 174.700 -0.224 0.000 1.060 13 T CA 0.892 62.836 62.100 -0.259 0.000 1.040 13 T CB -0.127 68.394 68.868 -0.579 0.000 0.971 13 T HN 0.941 nan 8.240 nan 0.000 0.497 14 S N 0.611 116.212 115.700 -0.165 0.000 2.600 14 S HA 0.519 4.989 4.470 -0.000 0.000 0.300 14 S C -2.538 172.012 174.600 -0.084 0.000 1.087 14 S CA -1.521 56.605 58.200 -0.123 0.000 0.965 14 S CB 2.259 65.385 63.200 -0.124 0.000 1.089 14 S HN -0.232 nan 8.310 nan 0.000 0.496 15 P HA -0.058 nan 4.420 nan 0.000 0.216 15 P C 1.454 178.733 177.300 -0.036 0.000 1.150 15 P CA 0.547 63.627 63.100 -0.032 0.000 0.837 15 P CB -0.002 31.684 31.700 -0.023 0.000 0.786 16 I N -1.193 119.345 120.570 -0.052 0.000 2.163 16 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 16 I C 2.130 178.193 176.117 -0.090 0.000 1.085 16 I CA 1.790 63.052 61.300 -0.062 0.000 1.347 16 I CB -1.202 36.760 38.000 -0.064 0.000 1.044 16 I HN 0.012 nan 8.210 nan 0.000 0.408 17 M N 0.453 119.985 119.600 -0.114 0.000 2.213 17 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 17 M C 2.107 178.302 176.300 -0.175 0.000 1.062 17 M CA 1.626 56.828 55.300 -0.163 0.000 1.105 17 M CB -0.626 31.878 32.600 -0.161 0.000 1.385 17 M HN 0.232 nan 8.290 nan 0.000 0.417 18 E N -0.666 119.459 120.200 -0.125 0.000 2.072 18 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 18 E C 1.835 178.341 176.600 -0.157 0.000 0.985 18 E CA 1.331 57.644 56.400 -0.146 0.000 0.801 18 E CB -0.059 29.617 29.700 -0.038 0.000 0.750 18 E HN 0.485 nan 8.360 nan 0.000 0.452 19 E N 0.729 120.915 120.200 -0.024 0.000 2.085 19 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 19 E C 2.081 178.712 176.600 0.052 0.000 0.994 19 E CA 1.023 57.459 56.400 0.062 0.000 0.801 19 E CB -0.274 29.443 29.700 0.027 0.000 0.743 19 E HN 0.294 nan 8.360 nan 0.000 0.453 20 L N -0.259 120.942 121.223 -0.037 0.000 2.046 20 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 20 L C 2.508 179.360 176.870 -0.031 0.000 1.077 20 L CA 0.854 55.683 54.840 -0.019 0.000 0.747 20 L CB -0.422 41.527 42.059 -0.183 0.000 0.896 20 L HN 0.201 nan 8.230 nan 0.000 0.432 21 L N -1.047 120.058 121.223 -0.196 0.000 2.012 21 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 21 L C 2.845 179.678 176.870 -0.061 0.000 1.073 21 L CA 1.193 55.934 54.840 -0.166 0.000 0.748 21 L CB -0.821 41.051 42.059 -0.312 0.000 0.891 21 L HN 0.403 nan 8.230 nan 0.000 0.431 22 H N -1.350 117.795 119.070 0.124 0.000 2.363 22 H HA -0.169 4.387 4.556 0.000 0.000 0.301 22 H C 2.043 177.469 175.328 0.164 0.000 1.074 22 H CA 1.441 57.563 56.048 0.123 0.000 1.354 22 H CB -0.624 29.192 29.762 0.091 0.000 1.397 22 H HN 0.290 nan 8.280 nan 0.000 0.516 23 F N 1.496 121.547 119.950 0.169 0.000 2.065 23 F HA -0.292 4.235 4.527 0.000 0.000 0.298 23 F C 2.974 178.896 175.800 0.204 0.000 1.112 23 F CA 1.946 60.045 58.000 0.165 0.000 1.212 23 F CB -0.286 38.778 39.000 0.105 0.000 0.975 23 F HN 0.236 nan 8.300 nan 0.000 0.476 24 H N -0.198 118.822 119.070 -0.084 0.000 2.353 24 H HA -0.174 4.382 4.556 0.000 0.000 0.300 24 H C 1.694 176.952 175.328 -0.118 0.000 1.090 24 H CA 1.889 57.856 56.048 -0.135 0.000 1.327 24 H CB -0.316 29.554 29.762 0.179 0.000 1.383 24 H HN 0.283 nan 8.280 nan 0.000 0.508 25 D N -0.281 120.069 120.400 -0.083 0.000 2.104 25 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 25 D C 2.161 178.379 176.300 -0.136 0.000 0.994 25 D CA 1.620 55.561 54.000 -0.098 0.000 0.830 25 D CB -0.686 40.169 40.800 0.091 0.000 0.959 25 D HN 0.577 nan 8.370 nan 0.000 0.452 26 H N 0.349 119.316 119.070 -0.170 0.000 2.265 26 H HA -0.115 4.441 4.556 -0.000 0.000 0.295 26 H C 1.821 176.987 175.328 -0.271 0.000 1.084 26 H CA 2.845 58.793 56.048 -0.167 0.000 1.261 26 H CB -0.485 29.219 29.762 -0.097 0.000 1.360 26 H HN -0.015 nan 8.280 nan 0.000 0.487 27 T N 1.194 115.374 114.554 -0.623 0.000 2.720 27 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 27 T C 2.029 176.429 174.700 -0.501 0.000 1.037 27 T CA 1.317 63.050 62.100 -0.612 0.000 1.144 27 T CB -0.492 67.997 68.868 -0.630 0.000 0.864 27 T HN 0.217 nan 8.240 nan 0.000 0.444 28 L N 1.078 121.954 121.223 -0.578 0.000 2.131 28 L HA 0.097 4.437 4.340 -0.000 0.000 0.210 28 L C 2.302 178.847 176.870 -0.543 0.000 1.092 28 L CA 1.597 56.043 54.840 -0.655 0.000 0.759 28 L CB -0.774 40.818 42.059 -0.778 0.000 0.903 28 L HN 0.291 nan 8.230 nan 0.000 0.435 29 M N -1.304 118.111 119.600 -0.309 0.000 2.117 29 M HA -0.233 4.247 4.480 -0.000 0.000 0.262 29 M C 2.167 178.404 176.300 -0.105 0.000 1.065 29 M CA 2.016 57.256 55.300 -0.100 0.000 1.114 29 M CB -0.172 32.386 32.600 -0.070 0.000 1.361 29 M HN 0.313 nan 8.290 nan 0.000 0.408 30 I N -0.375 120.065 120.570 -0.216 0.000 2.202 30 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 30 I C 2.312 178.348 176.117 -0.134 0.000 1.091 30 I CA 0.889 62.089 61.300 -0.167 0.000 1.368 30 I CB -0.493 37.372 38.000 -0.225 0.000 1.058 30 I HN 0.115 nan 8.210 nan 0.000 0.410 31 V N 0.751 120.531 119.914 -0.223 0.000 2.324 31 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 31 V C 2.269 178.317 176.094 -0.078 0.000 1.060 31 V CA 2.192 64.371 62.300 -0.202 0.000 1.042 31 V CB -0.708 30.918 31.823 -0.329 0.000 0.650 31 V HN 0.327 nan 8.190 nan 0.000 0.450 32 F N -1.536 118.370 119.950 -0.073 0.000 2.146 32 F HA -0.151 4.376 4.527 0.000 0.000 0.298 32 F C 2.320 178.095 175.800 -0.041 0.000 1.096 32 F CA 0.548 58.516 58.000 -0.053 0.000 1.275 32 F CB -0.206 38.761 39.000 -0.055 0.000 1.008 32 F HN 0.109 nan 8.300 nan 0.000 0.480 33 L N 0.588 121.909 121.223 0.164 0.000 1.978 33 L HA -0.288 4.052 4.340 -0.000 0.000 0.218 33 L C 2.288 179.194 176.870 0.060 0.000 1.075 33 L CA 2.061 56.946 54.840 0.075 0.000 0.767 33 L CB -1.218 40.859 42.059 0.031 0.000 0.890 33 L HN 0.155 nan 8.230 nan 0.000 0.434 34 I N -0.645 119.951 120.570 0.043 0.000 2.252 34 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 34 I C 2.531 178.674 176.117 0.043 0.000 1.102 34 I CA 1.410 62.728 61.300 0.030 0.000 1.385 34 I CB -0.272 37.732 38.000 0.005 0.000 1.064 34 I HN 0.331 nan 8.210 nan 0.000 0.414 35 S N -0.096 115.641 115.700 0.061 0.000 2.423 35 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 35 S C 2.035 176.680 174.600 0.075 0.000 1.014 35 S CA 1.048 59.288 58.200 0.066 0.000 0.965 35 S CB -0.568 62.684 63.200 0.087 0.000 0.785 35 S HN 0.554 nan 8.310 nan 0.000 0.495 36 S N 1.884 117.635 115.700 0.085 0.000 2.421 36 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 36 S C 1.790 176.445 174.600 0.092 0.000 1.035 36 S CA 0.491 58.734 58.200 0.072 0.000 0.953 36 S CB -0.826 62.399 63.200 0.041 0.000 0.810 36 S HN 0.368 nan 8.310 nan 0.000 0.497 37 L N 2.169 123.439 121.223 0.078 0.000 2.013 37 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 37 L C 2.461 179.404 176.870 0.121 0.000 1.073 37 L CA 1.736 56.635 54.840 0.099 0.000 0.753 37 L CB -0.759 41.339 42.059 0.064 0.000 0.890 37 L HN 0.245 nan 8.230 nan 0.000 0.432 38 V N -0.648 119.309 119.914 0.072 0.000 2.343 38 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 38 V C 2.444 178.565 176.094 0.046 0.000 1.051 38 V CA 1.839 64.165 62.300 0.042 0.000 1.036 38 V CB -0.607 31.222 31.823 0.010 0.000 0.654 38 V HN 0.516 nan 8.190 nan 0.000 0.451 39 L N -0.962 120.298 121.223 0.062 0.000 2.056 39 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 39 L C 2.235 179.135 176.870 0.050 0.000 1.078 39 L CA 1.943 56.810 54.840 0.046 0.000 0.749 39 L CB -0.872 41.218 42.059 0.050 0.000 0.901 39 L HN 0.452 nan 8.230 nan 0.000 0.433 40 Y N 0.078 120.377 120.300 -0.001 0.000 2.097 40 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 40 Y C 2.373 178.275 175.900 0.004 0.000 1.152 40 Y CA 2.222 60.323 58.100 0.001 0.000 1.136 40 Y CB -0.320 38.142 38.460 0.004 0.000 0.975 40 Y HN 0.192 nan 8.280 nan 0.000 0.498 41 I N -0.137 120.459 120.570 0.044 0.000 2.151 41 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 41 I C 2.399 178.453 176.117 -0.104 0.000 1.080 41 I CA 1.785 63.071 61.300 -0.023 0.000 1.339 41 I CB -0.524 37.516 38.000 0.067 0.000 1.039 41 I HN 0.271 nan 8.210 nan 0.000 0.409 42 I N 0.620 121.144 120.570 -0.075 0.000 2.194 42 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 42 I C 2.780 178.827 176.117 -0.116 0.000 1.093 42 I CA 2.056 63.310 61.300 -0.077 0.000 1.355 42 I CB -0.388 37.581 38.000 -0.052 0.000 1.046 42 I HN 0.382 nan 8.210 nan 0.000 0.413 43 S N 0.797 116.393 115.700 -0.174 0.000 2.395 43 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 43 S C 2.011 176.468 174.600 -0.237 0.000 1.027 43 S CA 0.500 58.590 58.200 -0.183 0.000 0.965 43 S CB -0.728 62.370 63.200 -0.169 0.000 0.812 43 S HN 0.328 nan 8.310 nan 0.000 0.482 44 L N 1.731 122.722 121.223 -0.386 0.000 1.997 44 L HA -0.108 4.232 4.340 -0.000 0.000 0.216 44 L C 2.516 179.308 176.870 -0.129 0.000 1.074 44 L CA 2.139 56.806 54.840 -0.288 0.000 0.763 44 L CB -0.688 41.167 42.059 -0.339 0.000 0.890 44 L HN 0.275 nan 8.230 nan 0.000 0.434 45 M N -1.385 118.156 119.600 -0.099 0.000 2.346 45 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 45 M C 2.021 178.293 176.300 -0.047 0.000 1.064 45 M CA 1.510 56.780 55.300 -0.051 0.000 1.083 45 M CB -1.020 31.556 32.600 -0.039 0.000 1.399 45 M HN 0.322 nan 8.290 nan 0.000 0.435 46 L N -0.341 120.845 121.223 -0.063 0.000 2.640 46 L HA 0.062 4.402 4.340 -0.000 0.000 0.230 46 L C 0.959 177.804 176.870 -0.042 0.000 1.123 46 L CA 0.218 55.030 54.840 -0.047 0.000 0.900 46 L CB -0.124 41.906 42.059 -0.048 0.000 1.146 46 L HN 0.277 nan 8.230 nan 0.000 0.484 47 T N -4.260 110.265 114.554 -0.049 0.000 3.308 47 T HA 0.197 4.547 4.350 -0.000 0.000 0.270 47 T C 0.228 174.913 174.700 -0.024 0.000 0.992 47 T CA -0.294 61.783 62.100 -0.039 0.000 0.931 47 T CB 0.249 69.085 68.868 -0.053 0.000 1.142 47 T HN -0.011 nan 8.240 nan 0.000 0.525 48 T N 0.236 114.780 114.554 -0.016 0.000 2.933 48 T HA 0.399 4.749 4.350 -0.000 0.000 0.305 48 T C 0.284 174.984 174.700 -0.000 0.000 1.092 48 T CA -0.751 61.346 62.100 -0.005 0.000 1.008 48 T CB 1.569 70.437 68.868 0.000 0.000 1.102 48 T HN -0.073 nan 8.240 nan 0.000 0.469 49 K N 2.679 123.081 120.400 0.003 0.000 2.400 49 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 49 K C 0.715 177.321 176.600 0.010 0.000 1.033 49 K CA 0.084 56.373 56.287 0.005 0.000 1.021 49 K CB -0.020 32.482 32.500 0.003 0.000 0.808 49 K HN 0.561 nan 8.250 nan 0.000 0.505 50 L N 1.760 122.991 121.223 0.014 0.000 2.461 50 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 50 L C 0.773 177.663 176.870 0.034 0.000 1.197 50 L CA 0.213 55.066 54.840 0.021 0.000 0.836 50 L CB 0.541 42.614 42.059 0.024 0.000 1.105 50 L HN 0.105 nan 8.230 nan 0.000 0.477 51 T N -1.626 112.954 114.554 0.044 0.000 2.903 51 T HA 0.437 4.787 4.350 -0.000 0.000 0.299 51 T C -0.930 173.843 174.700 0.121 0.000 1.093 51 T CA -0.746 61.394 62.100 0.067 0.000 1.002 51 T CB 1.641 70.535 68.868 0.044 0.000 1.127 51 T HN 0.763 nan 8.240 nan 0.000 0.488 52 H N 1.002 120.077 119.070 0.008 0.000 3.093 52 H HA 0.378 4.934 4.556 0.000 0.000 0.311 52 H C 0.392 175.727 175.328 0.011 0.000 1.294 52 H CA -0.431 55.622 56.048 0.009 0.000 1.628 52 H CB 0.934 30.703 29.762 0.012 0.000 1.874 52 H HN 0.895 nan 8.280 nan 0.000 0.574 53 T N 0.226 114.916 114.554 0.226 0.000 3.023 53 T HA 0.104 4.454 4.350 -0.000 0.000 0.253 53 T C 1.022 175.790 174.700 0.112 0.000 1.038 53 T CA 0.253 62.421 62.100 0.113 0.000 0.962 53 T CB 0.172 69.080 68.868 0.066 0.000 1.018 53 T HN 0.416 nan 8.240 nan 0.000 0.521 54 S N 1.642 117.455 115.700 0.188 0.000 2.608 54 S HA 0.302 4.772 4.470 -0.000 0.000 0.261 54 S C 0.251 174.916 174.600 0.108 0.000 1.314 54 S CA -0.478 57.804 58.200 0.137 0.000 0.992 54 S CB 0.019 63.301 63.200 0.137 0.000 0.935 54 S HN 0.257 nan 8.310 nan 0.000 0.564 55 T N 2.689 117.284 114.554 0.068 0.000 2.871 55 T HA 0.140 4.490 4.350 -0.000 0.000 0.296 55 T C 0.121 174.834 174.700 0.022 0.000 0.998 55 T CA 0.614 62.734 62.100 0.033 0.000 1.162 55 T CB -0.470 68.416 68.868 0.030 0.000 0.947 55 T HN 0.504 nan 8.240 nan 0.000 0.536 56 M N 2.779 122.361 119.600 -0.030 0.000 2.423 56 M HA 0.317 4.797 4.480 -0.000 0.000 0.335 56 M C 0.134 176.425 176.300 -0.015 0.000 1.177 56 M CA -0.771 54.498 55.300 -0.053 0.000 1.038 56 M CB 1.288 33.818 32.600 -0.117 0.000 1.641 56 M HN 0.501 nan 8.290 nan 0.000 0.455 57 D N 0.875 121.268 120.400 -0.012 0.000 2.249 57 D HA 0.457 5.097 4.640 -0.000 0.000 0.246 57 D C 0.211 176.494 176.300 -0.029 0.000 1.114 57 D CA -0.040 53.952 54.000 -0.013 0.000 0.854 57 D CB 1.420 42.213 40.800 -0.011 0.000 1.132 57 D HN 0.635 nan 8.370 nan 0.000 0.461 58 A N 3.530 126.338 122.820 -0.019 0.000 1.887 58 A HA -0.009 4.311 4.320 -0.000 0.000 0.210 58 A C 1.229 178.766 177.584 -0.079 0.000 1.221 58 A CA 0.294 52.318 52.037 -0.022 0.000 0.635 58 A CB -0.463 18.563 19.000 0.044 0.000 0.881 58 A HN 0.603 nan 8.150 nan 0.000 0.456 59 Q N 0.976 120.745 119.800 -0.051 0.000 2.613 59 Q HA 0.259 4.599 4.340 -0.000 0.000 0.228 59 Q C -0.147 175.798 176.000 -0.091 0.000 1.318 59 Q CA 1.180 56.947 55.803 -0.060 0.000 0.907 59 Q CB -0.376 28.347 28.738 -0.025 0.000 1.593 59 Q HN 0.725 nan 8.270 nan 0.000 0.559 60 E N 0.239 120.347 120.200 -0.154 0.000 2.201 60 E HA -0.064 4.286 4.350 -0.000 0.000 0.271 60 E C 0.663 177.110 176.600 -0.255 0.000 1.080 60 E CA 0.203 56.507 56.400 -0.161 0.000 1.952 60 E CB -0.580 29.044 29.700 -0.126 0.000 3.129 60 E HN 0.109 nan 8.360 nan 0.000 1.052 61 V N 1.737 121.423 119.914 -0.380 0.000 2.809 61 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 61 V C 1.542 177.030 176.094 -1.010 0.000 1.080 61 V CA 2.104 64.026 62.300 -0.631 0.000 1.102 61 V CB -0.167 31.223 31.823 -0.721 0.000 0.705 61 V HN 0.315 nan 8.190 nan 0.000 0.475 62 E N -0.587 119.145 120.200 -0.780 0.000 2.274 62 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 62 E C 2.105 178.519 176.600 -0.309 0.000 0.996 62 E CA 1.420 57.406 56.400 -0.689 0.000 0.840 62 E CB -0.116 29.488 29.700 -0.161 0.000 0.772 62 E HN 0.616 nan 8.360 nan 0.000 0.491 63 T N 1.746 116.158 114.554 -0.236 0.000 2.652 63 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 63 T C 2.036 176.684 174.700 -0.086 0.000 1.039 63 T CA 1.129 63.160 62.100 -0.114 0.000 1.153 63 T CB -0.263 68.548 68.868 -0.096 0.000 0.863 63 T HN 0.105 nan 8.240 nan 0.000 0.428 64 I N 0.541 121.018 120.570 -0.155 0.000 2.091 64 I HA -0.205 3.965 4.170 -0.000 0.000 0.239 64 I C 2.026 178.199 176.117 0.093 0.000 1.061 64 I CA 1.597 62.860 61.300 -0.062 0.000 1.317 64 I CB -0.440 37.491 38.000 -0.114 0.000 1.031 64 I HN 0.548 nan 8.210 nan 0.000 0.401 65 W N 0.142 121.446 121.300 0.008 0.000 3.468 65 W HA 0.301 4.961 4.660 -0.000 0.000 0.352 65 W C 1.040 177.563 176.519 0.008 0.000 1.212 65 W CA -0.147 57.202 57.345 0.008 0.000 1.770 65 W CB -1.265 28.200 29.460 0.007 0.000 1.005 65 W HN -0.166 nan 8.180 nan 0.000 0.766 66 T N -0.277 114.439 114.554 0.269 0.000 3.408 66 T HA 0.062 4.412 4.350 -0.000 0.000 0.273 66 T C 1.702 176.466 174.700 0.106 0.000 0.983 66 T CA 0.543 62.751 62.100 0.181 0.000 1.087 66 T CB -0.092 68.872 68.868 0.159 0.000 1.170 66 T HN -0.094 nan 8.240 nan 0.000 0.456 67 I N 2.182 122.798 120.570 0.077 0.000 2.226 67 I HA -0.023 4.147 4.170 -0.000 0.000 0.245 67 I C 2.254 178.405 176.117 0.057 0.000 1.100 67 I CA 1.110 62.442 61.300 0.053 0.000 1.374 67 I CB -1.380 36.638 38.000 0.031 0.000 1.057 67 I HN 0.232 nan 8.210 nan 0.000 0.413 68 L N 1.246 122.512 121.223 0.071 0.000 1.955 68 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 68 L C -0.196 176.713 176.870 0.065 0.000 1.072 68 L CA 2.631 57.513 54.840 0.070 0.000 0.755 68 L CB -2.182 39.928 42.059 0.085 0.000 0.888 68 L HN 0.144 nan 8.230 nan 0.000 0.432 69 P HA -0.157 nan 4.420 nan 0.000 0.219 69 P C 1.390 178.719 177.300 0.049 0.000 1.146 69 P CA 1.699 64.831 63.100 0.054 0.000 0.808 69 P CB -0.126 31.605 31.700 0.052 0.000 0.779 70 A N -0.324 122.528 122.820 0.054 0.000 1.858 70 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 70 A C 2.198 179.809 177.584 0.045 0.000 1.190 70 A CA 1.533 53.599 52.037 0.048 0.000 0.617 70 A CB -1.608 17.421 19.000 0.047 0.000 0.827 70 A HN 0.114 nan 8.150 nan 0.000 0.443 71 I N -0.437 120.160 120.570 0.045 0.000 2.264 71 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 71 I C 2.288 178.435 176.117 0.050 0.000 1.111 71 I CA 1.336 62.663 61.300 0.045 0.000 1.382 71 I CB -0.295 37.729 38.000 0.041 0.000 1.060 71 I HN 0.309 nan 8.210 nan 0.000 0.418 72 I N 0.253 120.849 120.570 0.044 0.000 2.252 72 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 72 I C 2.386 178.530 176.117 0.045 0.000 1.102 72 I CA 1.329 62.651 61.300 0.036 0.000 1.385 72 I CB -0.190 37.822 38.000 0.020 0.000 1.064 72 I HN 0.179 nan 8.210 nan 0.000 0.414 73 L N 0.189 121.440 121.223 0.047 0.000 2.046 73 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 73 L C 2.481 179.399 176.870 0.079 0.000 1.077 73 L CA 1.504 56.379 54.840 0.058 0.000 0.747 73 L CB -0.510 41.580 42.059 0.050 0.000 0.896 73 L HN 0.227 nan 8.230 nan 0.000 0.432 74 I N -0.718 119.895 120.570 0.072 0.000 2.286 74 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 74 I C 2.235 178.416 176.117 0.108 0.000 1.115 74 I CA 0.873 62.220 61.300 0.078 0.000 1.392 74 I CB -0.195 37.840 38.000 0.058 0.000 1.065 74 I HN 0.191 nan 8.210 nan 0.000 0.418 75 L N 0.150 121.445 121.223 0.120 0.000 2.265 75 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 75 L C 2.139 179.207 176.870 0.330 0.000 1.117 75 L CA 1.791 56.743 54.840 0.187 0.000 0.782 75 L CB -0.585 41.568 42.059 0.157 0.000 0.914 75 L HN 0.229 nan 8.230 nan 0.000 0.441 76 I N -2.024 118.697 120.570 0.251 0.000 2.628 76 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 76 I C 2.396 178.725 176.117 0.353 0.000 1.119 76 I CA 0.772 62.277 61.300 0.342 0.000 1.448 76 I CB -0.293 37.827 38.000 0.199 0.000 1.133 76 I HN 0.106 nan 8.210 nan 0.000 0.438 77 A N 0.797 123.738 122.820 0.201 0.000 1.929 77 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 77 A C 2.136 179.773 177.584 0.088 0.000 1.176 77 A CA 1.079 53.195 52.037 0.132 0.000 0.628 77 A CB -0.605 18.450 19.000 0.091 0.000 0.816 77 A HN 0.235 nan 8.150 nan 0.000 0.444 78 L N 0.474 121.755 121.223 0.097 0.000 1.963 78 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 78 L C -0.257 176.627 176.870 0.023 0.000 1.076 78 L CA 2.895 57.769 54.840 0.056 0.000 0.772 78 L CB -1.504 40.591 42.059 0.060 0.000 0.892 78 L HN 0.267 nan 8.230 nan 0.000 0.435 79 P HA -0.124 nan 4.420 nan 0.000 0.217 79 P C 1.977 179.107 177.300 -0.283 0.000 1.150 79 P CA 1.585 64.673 63.100 -0.020 0.000 0.832 79 P CB -0.040 31.748 31.700 0.146 0.000 0.787 80 S N -0.386 115.059 115.700 -0.425 0.000 2.359 80 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 80 S C 1.945 176.348 174.600 -0.328 0.000 1.039 80 S CA 1.247 59.012 58.200 -0.724 0.000 1.042 80 S CB -0.949 62.053 63.200 -0.330 0.000 0.915 80 S HN 0.029 nan 8.310 nan 0.000 0.439 81 L N 0.764 121.917 121.223 -0.117 0.000 2.156 81 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 81 L C 2.826 179.763 176.870 0.112 0.000 1.095 81 L CA 0.973 55.832 54.840 0.032 0.000 0.770 81 L CB -0.505 41.625 42.059 0.119 0.000 0.914 81 L HN 0.309 nan 8.230 nan 0.000 0.439 82 R N 0.929 121.440 120.500 0.018 0.000 2.103 82 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 82 R C 2.227 178.531 176.300 0.007 0.000 1.142 82 R CA 1.750 57.863 56.100 0.021 0.000 0.960 82 R CB -0.255 30.032 30.300 -0.021 0.000 0.858 82 R HN 0.332 nan 8.270 nan 0.000 0.439 83 I N 0.502 121.017 120.570 -0.091 0.000 2.353 83 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 83 I C 2.332 178.394 176.117 -0.092 0.000 1.119 83 I CA 0.399 61.636 61.300 -0.106 0.000 1.417 83 I CB -0.235 37.651 38.000 -0.190 0.000 1.078 83 I HN 0.207 nan 8.210 nan 0.000 0.421 84 L N 0.468 121.617 121.223 -0.123 0.000 1.990 84 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 84 L C 2.413 179.149 176.870 -0.223 0.000 1.072 84 L CA 2.181 56.905 54.840 -0.193 0.000 0.755 84 L CB -0.779 41.124 42.059 -0.260 0.000 0.889 84 L HN 0.144 nan 8.230 nan 0.000 0.432 85 Y N -1.604 118.656 120.300 -0.066 0.000 2.200 85 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 85 Y C 2.638 178.510 175.900 -0.046 0.000 1.137 85 Y CA 1.779 59.849 58.100 -0.049 0.000 1.163 85 Y CB -0.278 38.155 38.460 -0.044 0.000 0.988 85 Y HN 0.196 nan 8.280 nan 0.000 0.518 86 M N -0.467 119.191 119.600 0.097 0.000 2.108 86 M HA -0.305 4.175 4.480 -0.000 0.000 0.261 86 M C 1.885 178.182 176.300 -0.004 0.000 1.066 86 M CA 1.783 57.103 55.300 0.034 0.000 1.107 86 M CB -0.164 32.443 32.600 0.011 0.000 1.356 86 M HN 0.321 nan 8.290 nan 0.000 0.406 87 M N -0.949 118.629 119.600 -0.037 0.000 2.446 87 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 87 M C 0.759 177.027 176.300 -0.053 0.000 1.066 87 M CA 1.222 56.489 55.300 -0.055 0.000 1.087 87 M CB -0.519 32.033 32.600 -0.079 0.000 1.406 87 M HN 0.231 nan 8.290 nan 0.000 0.459 88 D N 0.088 120.459 120.400 -0.048 0.000 2.389 88 D HA 0.054 4.694 4.640 -0.000 0.000 0.206 88 D C 0.097 176.398 176.300 0.002 0.000 1.055 88 D CA 0.090 54.067 54.000 -0.039 0.000 0.856 88 D CB 0.491 41.250 40.800 -0.067 0.000 0.957 88 D HN 0.217 nan 8.370 nan 0.000 0.509 89 E N 0.337 120.549 120.200 0.019 0.000 2.437 89 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 89 E C 0.161 176.766 176.600 0.008 0.000 1.030 89 E CA -0.057 56.358 56.400 0.026 0.000 0.934 89 E CB 0.876 30.590 29.700 0.024 0.000 0.943 89 E HN 0.232 nan 8.360 nan 0.000 0.444 90 I N 3.247 123.823 120.570 0.010 0.000 2.815 90 I HA -0.150 4.020 4.170 -0.000 0.000 0.291 90 I C 1.307 177.422 176.117 -0.003 0.000 1.209 90 I CA 0.475 61.776 61.300 0.002 0.000 1.431 90 I CB 0.209 38.211 38.000 0.004 0.000 1.351 90 I HN 0.573 nan 8.210 nan 0.000 0.585 91 N N 3.714 122.410 118.700 -0.007 0.000 2.419 91 N HA 0.023 4.763 4.740 -0.000 0.000 0.216 91 N C -0.399 175.106 175.510 -0.008 0.000 1.118 91 N CA 0.041 53.085 53.050 -0.010 0.000 0.850 91 N CB 0.247 38.724 38.487 -0.018 0.000 1.292 91 N HN 0.580 nan 8.380 nan 0.000 0.467 92 N N 2.782 121.478 118.700 -0.006 0.000 2.664 92 N HA -0.107 4.633 4.740 -0.000 0.000 0.296 92 N C -2.532 172.975 175.510 -0.005 0.000 1.153 92 N CA 0.383 53.431 53.050 -0.003 0.000 0.765 92 N CB -0.356 38.133 38.487 0.003 0.000 0.962 92 N HN 0.333 nan 8.380 nan 0.000 0.564 93 P HA 0.080 nan 4.420 nan 0.000 0.271 93 P C 0.528 177.827 177.300 -0.002 0.000 1.218 93 P CA -0.230 62.860 63.100 -0.017 0.000 0.780 93 P CB 0.727 32.408 31.700 -0.032 0.000 0.901 94 S N 1.041 116.742 115.700 0.001 0.000 2.524 94 S HA 0.213 4.683 4.470 -0.000 0.000 0.216 94 S C 0.529 175.149 174.600 0.034 0.000 0.987 94 S CA -0.026 58.191 58.200 0.028 0.000 0.909 94 S CB -0.276 62.945 63.200 0.036 0.000 0.781 94 S HN 0.424 nan 8.310 nan 0.000 0.521 95 L N 0.837 122.057 121.223 -0.005 0.000 2.506 95 L HA 0.594 4.934 4.340 -0.000 0.000 0.257 95 L C -1.625 175.212 176.870 -0.055 0.000 0.964 95 L CA -0.053 54.779 54.840 -0.013 0.000 0.836 95 L CB 2.086 44.131 42.059 -0.023 0.000 1.384 95 L HN -0.049 nan 8.230 nan 0.000 0.410 96 T N 3.235 117.748 114.554 -0.069 0.000 2.792 96 T HA 0.745 5.095 4.350 -0.000 0.000 0.280 96 T C -0.972 173.631 174.700 -0.162 0.000 0.990 96 T CA -0.413 61.622 62.100 -0.109 0.000 0.960 96 T CB 1.501 70.313 68.868 -0.093 0.000 0.939 96 T HN 0.374 nan 8.240 nan 0.000 0.439 97 V N 3.781 123.549 119.914 -0.243 0.000 2.604 97 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 97 V C -0.208 175.695 176.094 -0.319 0.000 1.043 97 V CA -1.019 61.044 62.300 -0.395 0.000 0.888 97 V CB 2.130 33.614 31.823 -0.565 0.000 0.995 97 V HN 0.718 nan 8.190 nan 0.000 0.429 98 K N 1.546 121.778 120.400 -0.280 0.000 2.164 98 K HA 0.684 5.004 4.320 -0.000 0.000 0.258 98 K C -0.422 176.003 176.600 -0.291 0.000 0.951 98 K CA -0.374 55.760 56.287 -0.256 0.000 0.844 98 K CB 1.990 34.384 32.500 -0.177 0.000 1.099 98 K HN 0.754 nan 8.250 nan 0.000 0.435 99 T N 1.961 116.274 114.554 -0.401 0.000 2.908 99 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 99 T C -1.105 173.401 174.700 -0.323 0.000 1.034 99 T CA -0.831 60.958 62.100 -0.518 0.000 1.010 99 T CB 0.700 69.077 68.868 -0.818 0.000 1.068 99 T HN 0.297 nan 8.240 nan 0.000 0.481 100 M N 3.199 122.650 119.600 -0.248 0.000 2.263 100 M HA 0.421 4.901 4.480 -0.000 0.000 0.295 100 M C 0.484 176.626 176.300 -0.264 0.000 1.028 100 M CA -0.627 54.542 55.300 -0.218 0.000 0.921 100 M CB 1.279 33.720 32.600 -0.265 0.000 1.601 100 M HN 0.847 nan 8.290 nan 0.000 0.440 101 G N 2.548 111.118 108.800 -0.383 0.000 2.476 101 G HA2 0.600 4.561 3.960 -0.000 0.000 0.269 101 G HA3 0.600 4.561 3.960 -0.000 0.000 0.269 101 G C -0.674 173.442 174.900 -1.307 0.000 1.195 101 G CA -0.116 44.349 45.100 -1.059 0.000 0.843 101 G HN 0.758 nan 8.290 nan 0.000 0.545 102 H N -0.137 118.093 119.070 -1.400 0.000 3.012 102 H HA 0.205 4.761 4.556 -0.000 0.000 0.367 102 H C -0.638 174.088 175.328 -1.004 0.000 1.211 102 H CA -0.575 54.851 56.048 -1.037 0.000 1.139 102 H CB 1.850 30.736 29.762 -1.460 0.000 1.838 102 H HN 0.466 nan 8.280 nan 0.000 0.550 103 Q N 1.577 120.999 119.800 -0.630 0.000 2.300 103 Q HA 0.047 4.387 4.340 -0.000 0.000 0.262 103 Q C -0.582 175.127 176.000 -0.486 0.000 1.109 103 Q CA 0.387 55.469 55.803 -1.202 0.000 0.905 103 Q CB 0.799 28.462 28.738 -1.792 0.000 1.280 103 Q HN 0.346 nan 8.270 nan 0.000 0.426 104 W N 5.547 126.925 121.300 0.131 0.000 2.492 104 W HA 0.253 4.913 4.660 0.000 0.000 0.287 104 W C -0.927 175.570 176.519 -0.036 0.000 1.008 104 W CA -0.621 56.720 57.345 -0.007 0.000 1.557 104 W CB 0.443 29.983 29.460 0.132 0.000 1.419 104 W HN 0.615 nan 8.180 nan 0.000 0.408 105 Y N -0.833 119.282 120.300 -0.308 0.000 2.774 105 Y HA 0.607 5.157 4.550 -0.000 0.000 0.346 105 Y C -1.784 173.833 175.900 -0.472 0.000 1.222 105 Y CA -2.397 55.456 58.100 -0.412 0.000 1.088 105 Y CB 0.546 38.480 38.460 -0.877 0.000 1.354 105 Y HN 0.018 nan 8.280 nan 0.000 0.455 106 W N 1.669 122.968 121.300 -0.002 0.000 2.570 106 W HA 0.770 5.430 4.660 0.000 0.000 0.337 106 W C -0.643 175.848 176.519 -0.047 0.000 1.067 106 W CA -0.527 56.743 57.345 -0.125 0.000 1.229 106 W CB 2.323 31.738 29.460 -0.076 0.000 1.355 106 W HN 0.692 nan 8.180 nan 0.000 0.555 107 S N 0.777 116.489 115.700 0.020 0.000 2.607 107 S HA 0.739 5.209 4.470 -0.000 0.000 0.303 107 S C -1.503 172.735 174.600 -0.604 0.000 1.086 107 S CA -0.898 57.239 58.200 -0.105 0.000 0.995 107 S CB 1.481 64.746 63.200 0.107 0.000 1.084 107 S HN 0.369 nan 8.310 nan 0.000 0.507 108 Y N -0.257 119.893 120.300 -0.251 0.000 2.536 108 Y HA 0.604 5.154 4.550 -0.000 0.000 0.347 108 Y C -0.028 175.735 175.900 -0.228 0.000 1.000 108 Y CA -0.852 57.056 58.100 -0.320 0.000 1.051 108 Y CB 2.036 40.225 38.460 -0.451 0.000 1.259 108 Y HN 0.693 nan 8.280 nan 0.000 0.468 109 E N 1.704 121.912 120.200 0.013 0.000 2.274 109 E HA 0.328 4.678 4.350 -0.000 0.000 0.269 109 E C -1.986 174.673 176.600 0.098 0.000 0.891 109 E CA -0.781 55.675 56.400 0.094 0.000 0.784 109 E CB 1.972 31.675 29.700 0.006 0.000 1.225 109 E HN 0.543 nan 8.360 nan 0.000 0.412 110 Y N 1.125 121.487 120.300 0.102 0.000 2.345 110 Y HA 0.271 4.821 4.550 -0.000 0.000 0.331 110 Y C 0.786 176.703 175.900 0.029 0.000 0.959 110 Y CA -0.720 57.440 58.100 0.100 0.000 1.204 110 Y CB 1.752 40.340 38.460 0.214 0.000 1.135 110 Y HN 0.500 nan 8.280 nan 0.000 0.477 111 T N -2.939 111.670 114.554 0.091 0.000 3.393 111 T HA 0.093 4.443 4.350 -0.000 0.000 0.298 111 T C 0.416 175.085 174.700 -0.051 0.000 1.004 111 T CA -0.402 61.718 62.100 0.032 0.000 0.956 111 T CB 0.003 68.890 68.868 0.032 0.000 1.182 111 T HN 0.398 nan 8.240 nan 0.000 0.497 112 D N 1.647 121.952 120.400 -0.159 0.000 2.104 112 D HA -0.066 4.574 4.640 -0.000 0.000 0.194 112 D C 0.948 177.044 176.300 -0.340 0.000 0.994 112 D CA 1.887 55.682 54.000 -0.341 0.000 0.830 112 D CB 0.078 40.522 40.800 -0.593 0.000 0.959 112 D HN 0.659 nan 8.370 nan 0.000 0.452 113 Y N -0.629 119.725 120.300 0.090 0.000 2.921 113 Y HA 0.294 4.844 4.550 -0.000 0.000 0.246 113 Y C 1.160 177.090 175.900 0.049 0.000 1.030 113 Y CA -0.624 57.512 58.100 0.060 0.000 1.338 113 Y CB -0.395 38.095 38.460 0.051 0.000 1.493 113 Y HN -0.327 nan 8.280 nan 0.000 0.452 114 E N 1.676 121.991 120.200 0.193 0.000 2.376 114 E HA 0.119 4.469 4.350 -0.000 0.000 0.254 114 E C -0.878 175.767 176.600 0.076 0.000 1.213 114 E CA 0.119 56.587 56.400 0.112 0.000 0.945 114 E CB 0.308 30.053 29.700 0.076 0.000 1.057 114 E HN 0.171 nan 8.360 nan 0.000 0.479 115 D N 1.158 121.594 120.400 0.060 0.000 2.590 115 D HA 0.179 4.819 4.640 -0.000 0.000 0.280 115 D C -0.779 175.565 176.300 0.073 0.000 1.197 115 D CA -0.440 53.598 54.000 0.064 0.000 0.967 115 D CB -0.212 40.619 40.800 0.052 0.000 0.987 115 D HN 0.017 nan 8.370 nan 0.000 0.508 116 L N 1.993 123.275 121.223 0.098 0.000 2.281 116 L HA 0.498 4.838 4.340 -0.000 0.000 0.285 116 L C -0.176 176.836 176.870 0.237 0.000 1.074 116 L CA 0.007 54.917 54.840 0.116 0.000 0.817 116 L CB 0.628 42.700 42.059 0.023 0.000 1.168 116 L HN 0.180 nan 8.230 nan 0.000 0.434 117 S N 4.450 120.298 115.700 0.246 0.000 2.550 117 S HA 0.888 5.358 4.470 -0.000 0.000 0.270 117 S C -0.900 173.912 174.600 0.353 0.000 1.145 117 S CA -0.693 57.655 58.200 0.246 0.000 0.852 117 S CB 1.375 64.655 63.200 0.134 0.000 1.119 117 S HN 0.736 nan 8.310 nan 0.000 0.465 118 F N -0.988 119.130 119.950 0.280 0.000 2.713 118 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 118 F C -1.420 174.584 175.800 0.341 0.000 1.141 118 F CA -1.028 57.132 58.000 0.267 0.000 0.939 118 F CB 0.338 39.498 39.000 0.266 0.000 1.325 118 F HN 0.424 nan 8.300 nan 0.000 0.453 119 D N 0.554 121.258 120.400 0.507 0.000 2.277 119 D HA 0.470 5.110 4.640 -0.000 0.000 0.250 119 D C -1.011 175.677 176.300 0.646 0.000 1.032 119 D CA -0.351 53.913 54.000 0.439 0.000 0.947 119 D CB 1.887 42.850 40.800 0.272 0.000 1.159 119 D HN 0.586 nan 8.370 nan 0.000 0.460 120 S N 0.924 116.958 115.700 0.557 0.000 2.746 120 S HA 0.397 4.867 4.470 -0.000 0.000 0.273 120 S C -1.668 173.173 174.600 0.402 0.000 1.172 120 S CA -0.612 57.949 58.200 0.603 0.000 1.116 120 S CB -0.274 63.414 63.200 0.814 0.000 1.057 120 S HN 0.266 nan 8.310 nan 0.000 0.483 121 Y N 2.871 123.377 120.300 0.344 0.000 2.446 121 Y HA 0.466 5.016 4.550 -0.000 0.000 0.338 121 Y C 0.605 176.661 175.900 0.259 0.000 1.055 121 Y CA -0.962 57.308 58.100 0.284 0.000 1.101 121 Y CB 1.613 40.166 38.460 0.154 0.000 1.221 121 Y HN 0.621 nan 8.280 nan 0.000 0.460 122 M N 3.852 123.705 119.600 0.421 0.000 2.249 122 M HA 0.157 4.637 4.480 -0.000 0.000 0.340 122 M C -0.892 175.562 176.300 0.257 0.000 1.166 122 M CA -0.148 55.345 55.300 0.322 0.000 1.115 122 M CB 0.246 33.032 32.600 0.310 0.000 1.606 122 M HN 0.422 nan 8.290 nan 0.000 0.448 123 I N 6.962 127.648 120.570 0.195 0.000 2.471 123 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 123 I C -1.982 174.189 176.117 0.090 0.000 1.079 123 I CA -2.370 59.008 61.300 0.129 0.000 1.398 123 I CB -0.237 37.825 38.000 0.105 0.000 1.403 123 I HN 0.517 nan 8.210 nan 0.000 0.530 124 P HA 0.160 nan 4.420 nan 0.000 0.272 124 P C 0.907 178.210 177.300 0.004 0.000 1.223 124 P CA -0.141 62.962 63.100 0.005 0.000 0.784 124 P CB 0.514 32.205 31.700 -0.016 0.000 0.923 125 T N 0.441 114.985 114.554 -0.017 0.000 2.746 125 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 125 T C 1.763 176.459 174.700 -0.007 0.000 1.039 125 T CA 2.147 64.243 62.100 -0.007 0.000 1.142 125 T CB -0.754 68.102 68.868 -0.020 0.000 0.866 125 T HN 0.641 nan 8.240 nan 0.000 0.444 126 S N 1.097 116.787 115.700 -0.016 0.000 2.493 126 S HA -0.077 4.393 4.470 -0.000 0.000 0.243 126 S C 1.402 175.999 174.600 -0.005 0.000 0.991 126 S CA 1.056 59.248 58.200 -0.013 0.000 0.957 126 S CB -0.277 62.912 63.200 -0.019 0.000 0.756 126 S HN 0.573 nan 8.310 nan 0.000 0.521 127 E N -0.060 120.141 120.200 0.001 0.000 2.603 127 E HA 0.388 4.738 4.350 -0.000 0.000 0.211 127 E C -0.632 175.979 176.600 0.017 0.000 0.995 127 E CA -0.293 56.112 56.400 0.008 0.000 0.990 127 E CB 0.463 30.168 29.700 0.008 0.000 1.036 127 E HN 0.505 nan 8.360 nan 0.000 0.475 128 L N 1.640 122.874 121.223 0.018 0.000 2.397 128 L HA 0.212 4.552 4.340 -0.000 0.000 0.271 128 L C 0.394 177.275 176.870 0.019 0.000 1.148 128 L CA -0.023 54.831 54.840 0.025 0.000 0.825 128 L CB 0.598 42.671 42.059 0.023 0.000 1.117 128 L HN -0.129 nan 8.230 nan 0.000 0.456 129 K N 3.075 123.488 120.400 0.022 0.000 2.154 129 K HA 0.308 4.628 4.320 -0.000 0.000 0.264 129 K C -2.282 174.325 176.600 0.013 0.000 1.008 129 K CA -1.602 54.695 56.287 0.016 0.000 0.937 129 K CB 0.482 32.993 32.500 0.019 0.000 1.002 129 K HN 0.260 nan 8.250 nan 0.000 0.469 130 P HA -0.010 nan 4.420 nan 0.000 0.268 130 P C 0.515 177.818 177.300 0.004 0.000 1.205 130 P CA 0.546 63.649 63.100 0.005 0.000 0.771 130 P CB 0.693 32.395 31.700 0.003 0.000 0.858 131 G N 1.255 110.055 108.800 0.001 0.000 2.268 131 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.240 131 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.240 131 G C 0.097 174.995 174.900 -0.004 0.000 1.010 131 G CA -0.288 44.811 45.100 -0.003 0.000 0.618 131 G HN 0.565 nan 8.290 nan 0.000 0.516 132 E N 0.262 120.465 120.200 0.005 0.000 2.366 132 E HA 0.491 4.840 4.350 -0.000 0.000 0.266 132 E C 0.227 176.825 176.600 -0.003 0.000 1.051 132 E CA -0.443 55.965 56.400 0.013 0.000 0.884 132 E CB 0.952 30.672 29.700 0.033 0.000 1.006 132 E HN 0.326 nan 8.360 nan 0.000 0.417 133 L N 3.356 124.566 121.223 -0.021 0.000 2.315 133 L HA 0.219 4.559 4.340 -0.000 0.000 0.283 133 L C 0.804 177.665 176.870 -0.015 0.000 1.089 133 L CA -0.167 54.636 54.840 -0.060 0.000 0.833 133 L CB 0.413 42.361 42.059 -0.186 0.000 1.170 133 L HN 0.343 nan 8.230 nan 0.000 0.442 134 R N 3.946 124.443 120.500 -0.005 0.000 2.537 134 R HA 0.041 4.381 4.340 -0.000 0.000 0.281 134 R C 0.773 177.103 176.300 0.050 0.000 0.988 134 R CA 0.292 56.406 56.100 0.024 0.000 1.077 134 R CB 0.194 30.507 30.300 0.021 0.000 0.932 134 R HN 0.747 nan 8.270 nan 0.000 0.409 135 L N 2.352 123.634 121.223 0.098 0.000 5.174 135 L HA -0.352 3.988 4.340 -0.000 0.000 0.420 135 L C 0.742 177.706 176.870 0.157 0.000 0.973 135 L CA 0.789 55.728 54.840 0.165 0.000 1.381 135 L CB -1.258 40.907 42.059 0.176 0.000 1.819 135 L HN 0.707 nan 8.230 nan 0.000 0.645 136 L N -1.012 120.283 121.223 0.119 0.000 2.642 136 L HA 0.230 4.569 4.340 -0.000 0.000 0.233 136 L C 1.160 178.216 176.870 0.310 0.000 1.077 136 L CA 0.064 55.006 54.840 0.170 0.000 0.879 136 L CB 0.262 42.303 42.059 -0.030 0.000 1.151 136 L HN 0.103 nan 8.230 nan 0.000 0.495 137 E N 1.418 121.764 120.200 0.244 0.000 2.301 137 E HA 0.349 4.699 4.350 -0.000 0.000 0.275 137 E C -0.419 176.323 176.600 0.237 0.000 1.030 137 E CA -0.112 56.446 56.400 0.263 0.000 0.852 137 E CB 2.306 32.113 29.700 0.179 0.000 1.060 137 E HN -0.072 nan 8.360 nan 0.000 0.401 138 V N -1.034 119.014 119.914 0.223 0.000 3.019 138 V HA 0.282 4.402 4.120 -0.000 0.000 0.317 138 V C 0.847 177.068 176.094 0.211 0.000 1.094 138 V CA -0.783 61.666 62.300 0.248 0.000 1.000 138 V CB 1.668 33.660 31.823 0.282 0.000 1.060 138 V HN 0.557 nan 8.190 nan 0.000 0.443 139 D N 1.439 121.983 120.400 0.239 0.000 2.084 139 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 139 D C 0.373 176.774 176.300 0.168 0.000 0.985 139 D CA 1.282 55.393 54.000 0.185 0.000 0.826 139 D CB -0.584 40.328 40.800 0.186 0.000 0.978 139 D HN 0.575 nan 8.370 nan 0.000 0.456 140 N N 1.113 119.957 118.700 0.239 0.000 2.501 140 N HA 0.221 4.961 4.740 -0.000 0.000 0.245 140 N C -0.359 175.289 175.510 0.230 0.000 0.974 140 N CA -0.345 52.813 53.050 0.182 0.000 0.941 140 N CB 1.519 40.116 38.487 0.182 0.000 1.122 140 N HN 0.157 nan 8.380 nan 0.000 0.507 141 R N 0.300 120.847 120.500 0.079 0.000 2.641 141 R HA 0.226 4.566 4.340 -0.000 0.000 0.269 141 R C 0.025 176.323 176.300 -0.004 0.000 1.074 141 R CA -0.419 55.685 56.100 0.006 0.000 1.133 141 R CB 0.746 30.988 30.300 -0.096 0.000 1.029 141 R HN 0.196 nan 8.270 nan 0.000 0.488 142 V N 3.804 123.667 119.914 -0.085 0.000 2.370 142 V HA 0.058 4.178 4.120 -0.000 0.000 0.257 142 V C 0.293 176.312 176.094 -0.125 0.000 1.064 142 V CA -0.309 61.936 62.300 -0.091 0.000 0.975 142 V CB 0.679 32.294 31.823 -0.346 0.000 1.067 142 V HN 0.416 nan 8.190 nan 0.000 0.485 143 V N 7.557 127.292 119.914 -0.299 0.000 2.461 143 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 143 V C 0.062 176.109 176.094 -0.078 0.000 1.047 143 V CA -0.115 61.859 62.300 -0.543 0.000 0.955 143 V CB 1.057 31.869 31.823 -1.686 0.000 0.988 143 V HN 0.655 nan 8.190 nan 0.000 0.471 144 L N 6.644 127.820 121.223 -0.078 0.000 2.434 144 L HA 0.547 4.887 4.340 -0.000 0.000 0.260 144 L C -2.616 174.095 176.870 -0.265 0.000 0.983 144 L CA -1.987 52.727 54.840 -0.210 0.000 0.820 144 L CB 3.208 45.187 42.059 -0.133 0.000 1.361 144 L HN 0.373 nan 8.230 nan 0.000 0.410 145 P HA 0.081 nan 4.420 nan 0.000 0.271 145 P C -0.651 176.577 177.300 -0.121 0.000 1.226 145 P CA -0.299 62.666 63.100 -0.226 0.000 0.765 145 P CB 0.686 32.227 31.700 -0.265 0.000 0.835 146 M N 0.922 120.496 119.600 -0.043 0.000 2.232 146 M HA 0.184 4.664 4.480 -0.000 0.000 0.321 146 M C 0.314 176.599 176.300 -0.025 0.000 1.101 146 M CA 0.420 55.703 55.300 -0.029 0.000 1.181 146 M CB -0.087 32.514 32.600 0.002 0.000 1.432 146 M HN 0.384 nan 8.290 nan 0.000 0.457 147 E N -0.396 119.787 120.200 -0.029 0.000 2.971 147 E HA -0.174 4.176 4.350 -0.000 0.000 0.278 147 E C -1.088 175.498 176.600 -0.022 0.000 1.009 147 E CA 0.937 57.325 56.400 -0.020 0.000 0.862 147 E CB -1.248 28.451 29.700 -0.002 0.000 1.436 147 E HN 0.705 nan 8.360 nan 0.000 0.434 148 M N -0.397 119.179 119.600 -0.040 0.000 2.530 148 M HA 0.301 4.781 4.480 -0.000 0.000 0.307 148 M C 0.073 176.344 176.300 -0.048 0.000 1.161 148 M CA -0.723 54.555 55.300 -0.038 0.000 0.903 148 M CB 1.935 34.509 32.600 -0.043 0.000 1.711 148 M HN -0.256 nan 8.290 nan 0.000 0.451 149 T N 3.501 118.033 114.554 -0.036 0.000 2.738 149 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 149 T C -0.000 174.669 174.700 -0.051 0.000 0.913 149 T CA 0.059 62.135 62.100 -0.040 0.000 1.103 149 T CB -0.436 68.415 68.868 -0.029 0.000 0.880 149 T HN 0.361 nan 8.240 nan 0.000 0.526 150 I N 3.290 123.821 120.570 -0.065 0.000 2.412 150 I HA 0.409 4.579 4.170 -0.000 0.000 0.296 150 I C 0.656 176.724 176.117 -0.082 0.000 0.987 150 I CA -0.927 60.324 61.300 -0.081 0.000 1.180 150 I CB 1.482 39.419 38.000 -0.104 0.000 1.340 150 I HN 0.356 nan 8.210 nan 0.000 0.455 151 R N 7.116 127.562 120.500 -0.089 0.000 2.216 151 R HA 0.391 4.731 4.340 -0.000 0.000 0.332 151 R C -0.955 175.254 176.300 -0.152 0.000 1.056 151 R CA -0.562 55.477 56.100 -0.102 0.000 0.901 151 R CB 0.655 30.903 30.300 -0.086 0.000 1.039 151 R HN 0.525 nan 8.270 nan 0.000 0.456 152 M N 6.110 125.603 119.600 -0.178 0.000 2.188 152 M HA 0.308 4.788 4.480 -0.000 0.000 0.357 152 M C -0.646 175.499 176.300 -0.260 0.000 1.204 152 M CA -0.551 54.575 55.300 -0.289 0.000 1.095 152 M CB 1.339 33.690 32.600 -0.415 0.000 1.604 152 M HN 0.536 nan 8.290 nan 0.000 0.464 153 L N 3.554 124.609 121.223 -0.280 0.000 2.341 153 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 153 L C -0.654 176.052 176.870 -0.274 0.000 1.005 153 L CA -0.892 53.815 54.840 -0.222 0.000 0.818 153 L CB 1.957 43.916 42.059 -0.166 0.000 1.259 153 L HN 0.327 nan 8.230 nan 0.000 0.418 154 V N 1.923 121.708 119.914 -0.215 0.000 2.540 154 V HA 0.723 4.843 4.120 -0.000 0.000 0.302 154 V C -0.156 175.876 176.094 -0.103 0.000 1.035 154 V CA -0.225 61.955 62.300 -0.200 0.000 0.873 154 V CB 1.798 33.526 31.823 -0.158 0.000 0.992 154 V HN 0.880 nan 8.190 nan 0.000 0.428 155 S N 2.717 118.365 115.700 -0.086 0.000 2.800 155 S HA 0.838 5.308 4.470 -0.000 0.000 0.293 155 S C -1.073 173.482 174.600 -0.075 0.000 1.209 155 S CA 0.073 58.232 58.200 -0.068 0.000 0.884 155 S CB 2.026 65.171 63.200 -0.092 0.000 1.244 155 S HN 1.070 nan 8.310 nan 0.000 0.540 156 S N -0.568 115.061 115.700 -0.117 0.000 2.556 156 S HA 0.550 5.020 4.470 -0.000 0.000 0.271 156 S C -0.735 173.723 174.600 -0.236 0.000 1.135 156 S CA -0.371 57.721 58.200 -0.181 0.000 0.858 156 S CB 1.787 64.956 63.200 -0.053 0.000 1.114 156 S HN 0.714 nan 8.310 nan 0.000 0.468 157 E N 0.363 120.340 120.200 -0.370 0.000 2.489 157 E HA 0.130 4.480 4.350 -0.000 0.000 0.204 157 E C -0.252 176.233 176.600 -0.191 0.000 1.006 157 E CA 0.451 56.685 56.400 -0.276 0.000 0.936 157 E CB 0.422 29.929 29.700 -0.321 0.000 1.002 157 E HN 0.754 nan 8.360 nan 0.000 0.488 158 D N -1.034 119.251 120.400 -0.191 0.000 3.000 158 D HA 0.013 4.653 4.640 -0.000 0.000 0.190 158 D C 0.772 176.974 176.300 -0.164 0.000 1.503 158 D CA 0.071 53.977 54.000 -0.156 0.000 1.496 158 D CB -0.184 40.512 40.800 -0.173 0.000 1.163 158 D HN -0.024 nan 8.370 nan 0.000 0.231 159 V N -0.915 118.862 119.914 -0.229 0.000 3.345 159 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 159 V C 0.070 175.944 176.094 -0.367 0.000 1.168 159 V CA -1.308 60.817 62.300 -0.292 0.000 1.024 159 V CB 0.798 32.423 31.823 -0.330 0.000 1.211 159 V HN 0.248 nan 8.190 nan 0.000 0.461 160 L N 1.889 122.913 121.223 -0.331 0.000 2.397 160 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 160 L C 0.295 176.867 176.870 -0.497 0.000 1.148 160 L CA -0.092 54.589 54.840 -0.265 0.000 0.825 160 L CB -0.046 41.927 42.059 -0.143 0.000 1.117 160 L HN 0.726 nan 8.230 nan 0.000 0.456 161 H N 0.615 119.665 119.070 -0.033 0.000 2.906 161 H HA 0.539 5.095 4.556 -0.000 0.000 0.337 161 H C -1.050 174.411 175.328 0.220 0.000 1.257 161 H CA -0.761 55.311 56.048 0.041 0.000 1.192 161 H CB 2.273 31.916 29.762 -0.198 0.000 1.912 161 H HN 0.484 nan 8.280 nan 0.000 0.573 162 S N 0.086 116.110 115.700 0.541 0.000 2.614 162 S HA 0.193 4.663 4.470 -0.000 0.000 0.275 162 S C -1.844 173.085 174.600 0.549 0.000 1.161 162 S CA -0.669 57.807 58.200 0.459 0.000 0.969 162 S CB 0.701 64.061 63.200 0.266 0.000 1.059 162 S HN 0.486 nan 8.310 nan 0.000 0.482 163 W N 5.390 126.786 121.300 0.160 0.000 2.332 163 W HA 0.664 5.324 4.660 0.000 0.000 0.306 163 W C -0.295 176.153 176.519 -0.118 0.000 1.149 163 W CA -0.069 57.139 57.345 -0.229 0.000 1.271 163 W CB 0.645 29.843 29.460 -0.435 0.000 1.243 163 W HN 0.787 nan 8.180 nan 0.000 0.459 164 A N 4.744 127.311 122.820 -0.422 0.000 2.393 164 A HA 0.772 5.092 4.320 -0.000 0.000 0.306 164 A C -1.783 175.498 177.584 -0.505 0.000 1.050 164 A CA -0.726 51.129 52.037 -0.304 0.000 0.724 164 A CB 1.639 20.576 19.000 -0.103 0.000 1.248 164 A HN 0.397 nan 8.150 nan 0.000 0.424 165 V N 4.271 123.960 119.914 -0.375 0.000 2.443 165 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 165 V C -2.034 173.979 176.094 -0.136 0.000 1.002 165 V CA -0.970 61.157 62.300 -0.290 0.000 0.840 165 V CB 1.182 32.795 31.823 -0.351 0.000 1.042 165 V HN 0.730 nan 8.190 nan 0.000 0.446 166 P HA -0.188 nan 4.420 nan 0.000 0.215 166 P C 1.818 179.096 177.300 -0.037 0.000 1.163 166 P CA 2.080 65.164 63.100 -0.027 0.000 0.894 166 P CB 0.169 31.882 31.700 0.022 0.000 0.791 167 S N -0.838 114.854 115.700 -0.013 0.000 2.419 167 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 167 S C 1.751 176.279 174.600 -0.121 0.000 1.019 167 S CA 1.111 59.295 58.200 -0.027 0.000 0.982 167 S CB -1.234 61.999 63.200 0.055 0.000 0.789 167 S HN 0.140 nan 8.310 nan 0.000 0.490 168 L N 0.802 121.943 121.223 -0.137 0.000 2.585 168 L HA 0.304 4.644 4.340 -0.000 0.000 0.226 168 L C 1.442 178.243 176.870 -0.115 0.000 1.113 168 L CA 0.225 54.974 54.840 -0.152 0.000 0.876 168 L CB -0.518 41.450 42.059 -0.151 0.000 1.072 168 L HN 0.524 nan 8.230 nan 0.000 0.468 169 G N 1.571 110.303 108.800 -0.112 0.000 2.298 169 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.287 169 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.287 169 G C -0.291 174.568 174.900 -0.069 0.000 1.075 169 G CA -0.048 44.986 45.100 -0.110 0.000 0.960 169 G HN 0.230 nan 8.290 nan 0.000 0.502 170 L N -0.683 120.508 121.223 -0.053 0.000 2.365 170 L HA 0.841 5.181 4.340 -0.000 0.000 0.273 170 L C 0.152 177.022 176.870 0.001 0.000 1.000 170 L CA -0.986 53.853 54.840 -0.002 0.000 0.819 170 L CB 2.532 44.621 42.059 0.050 0.000 1.284 170 L HN 0.213 nan 8.230 nan 0.000 0.418 171 K N 1.869 122.296 120.400 0.046 0.000 2.670 171 K HA 0.391 4.711 4.320 -0.000 0.000 0.274 171 K C -1.733 174.923 176.600 0.093 0.000 1.068 171 K CA -0.250 56.077 56.287 0.065 0.000 0.967 171 K CB 1.744 34.266 32.500 0.037 0.000 1.297 171 K HN 0.594 nan 8.250 nan 0.000 0.477 172 T N 2.912 117.558 114.554 0.153 0.000 2.840 172 T HA 0.228 4.578 4.350 -0.000 0.000 0.287 172 T C -1.031 173.762 174.700 0.154 0.000 0.991 172 T CA -0.658 61.515 62.100 0.121 0.000 0.964 172 T CB 1.235 70.162 68.868 0.098 0.000 0.954 172 T HN 0.446 nan 8.240 nan 0.000 0.438 173 D N 2.490 122.957 120.400 0.112 0.000 2.423 173 D HA 0.407 5.047 4.640 -0.000 0.000 0.238 173 D C -0.025 176.348 176.300 0.121 0.000 1.142 173 D CA 0.108 54.184 54.000 0.125 0.000 0.884 173 D CB 0.614 41.456 40.800 0.070 0.000 1.199 173 D HN 0.646 nan 8.370 nan 0.000 0.438 174 A N 2.646 125.565 122.820 0.166 0.000 2.277 174 A HA 0.573 4.893 4.320 -0.000 0.000 0.318 174 A C -0.412 177.205 177.584 0.055 0.000 1.339 174 A CA -0.561 51.562 52.037 0.144 0.000 0.875 174 A CB 0.006 19.198 19.000 0.320 0.000 1.158 174 A HN 0.482 nan 8.150 nan 0.000 0.514 175 I N 4.564 125.136 120.570 0.004 0.000 2.466 175 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 175 I C -2.297 173.791 176.117 -0.049 0.000 1.026 175 I CA -2.297 58.986 61.300 -0.029 0.000 1.078 175 I CB 2.715 40.699 38.000 -0.025 0.000 1.249 175 I HN 0.398 nan 8.210 nan 0.000 0.429 176 P HA 0.083 nan 4.420 nan 0.000 0.266 176 P C 0.858 178.122 177.300 -0.060 0.000 1.195 176 P CA 0.521 63.576 63.100 -0.075 0.000 0.768 176 P CB 0.722 32.372 31.700 -0.083 0.000 0.838 177 G N 1.501 110.266 108.800 -0.058 0.000 2.184 177 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 177 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 177 G C 0.260 175.133 174.900 -0.044 0.000 0.975 177 G CA 0.148 45.219 45.100 -0.048 0.000 0.642 177 G HN 0.775 nan 8.290 nan 0.000 0.536 178 R N -0.750 119.722 120.500 -0.047 0.000 2.686 178 R HA 0.677 5.017 4.340 -0.000 0.000 0.286 178 R C -1.433 174.837 176.300 -0.050 0.000 0.969 178 R CA -1.060 55.014 56.100 -0.043 0.000 0.898 178 R CB 0.956 31.234 30.300 -0.037 0.000 1.183 178 R HN 0.111 nan 8.270 nan 0.000 0.456 179 L N 4.031 125.224 121.223 -0.050 0.000 2.301 179 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 179 L C -1.110 175.725 176.870 -0.058 0.000 1.022 179 L CA -0.495 54.308 54.840 -0.062 0.000 0.854 179 L CB 1.057 43.078 42.059 -0.062 0.000 1.226 179 L HN 0.539 nan 8.230 nan 0.000 0.429 180 N N 3.324 121.988 118.700 -0.060 0.000 2.455 180 N HA 0.271 5.011 4.740 -0.000 0.000 0.280 180 N C -0.665 174.800 175.510 -0.075 0.000 1.055 180 N CA -0.173 52.844 53.050 -0.054 0.000 0.961 180 N CB 1.497 39.964 38.487 -0.032 0.000 1.121 180 N HN 0.550 nan 8.380 nan 0.000 0.476 181 Q N 1.053 120.814 119.800 -0.066 0.000 2.282 181 Q HA 0.497 4.837 4.340 -0.000 0.000 0.260 181 Q C -0.942 175.019 176.000 -0.065 0.000 0.964 181 Q CA -0.466 55.290 55.803 -0.078 0.000 0.880 181 Q CB 1.319 30.017 28.738 -0.067 0.000 1.286 181 Q HN 0.528 nan 8.270 nan 0.000 0.445 182 T N 1.118 115.627 114.554 -0.075 0.000 2.887 182 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 182 T C -1.119 173.547 174.700 -0.055 0.000 1.087 182 T CA -0.285 61.786 62.100 -0.048 0.000 1.009 182 T CB 1.770 70.632 68.868 -0.008 0.000 1.203 182 T HN 0.752 nan 8.240 nan 0.000 0.518 183 T N 1.060 115.591 114.554 -0.038 0.000 2.887 183 T HA 0.752 5.102 4.350 -0.000 0.000 0.288 183 T C -1.016 173.667 174.700 -0.029 0.000 1.021 183 T CA -0.779 61.296 62.100 -0.042 0.000 1.000 183 T CB 1.270 70.112 68.868 -0.042 0.000 1.034 183 T HN 0.610 nan 8.240 nan 0.000 0.467 184 L N 3.265 124.467 121.223 -0.036 0.000 2.370 184 L HA 0.853 5.193 4.340 -0.000 0.000 0.266 184 L C -1.353 175.486 176.870 -0.052 0.000 1.002 184 L CA -1.004 53.818 54.840 -0.029 0.000 0.818 184 L CB 2.043 44.100 42.059 -0.002 0.000 1.325 184 L HN 0.767 nan 8.230 nan 0.000 0.418 185 M N 4.115 123.676 119.600 -0.065 0.000 2.310 185 M HA 0.186 4.666 4.480 -0.000 0.000 0.242 185 M C -1.570 174.671 176.300 -0.097 0.000 1.000 185 M CA -0.021 55.236 55.300 -0.071 0.000 0.970 185 M CB 1.749 34.315 32.600 -0.057 0.000 2.191 185 M HN 0.637 nan 8.290 nan 0.000 0.470 186 S N 1.203 116.838 115.700 -0.107 0.000 2.480 186 S HA 0.479 4.949 4.470 -0.000 0.000 0.286 186 S C 0.918 175.459 174.600 -0.098 0.000 1.180 186 S CA -0.263 57.847 58.200 -0.149 0.000 1.075 186 S CB 1.036 64.137 63.200 -0.166 0.000 0.996 186 S HN 0.695 nan 8.310 nan 0.000 0.487 187 S N 4.171 119.811 115.700 -0.100 0.000 2.522 187 S HA 0.190 4.660 4.470 -0.000 0.000 0.227 187 S C 0.608 175.193 174.600 -0.025 0.000 0.986 187 S CA 0.453 58.622 58.200 -0.051 0.000 0.929 187 S CB 0.022 63.196 63.200 -0.042 0.000 0.769 187 S HN 0.622 nan 8.310 nan 0.000 0.529 188 R N 0.772 121.257 120.500 -0.026 0.000 2.771 188 R HA 0.406 4.747 4.340 -0.000 0.000 0.274 188 R C -3.067 173.293 176.300 0.099 0.000 0.987 188 R CA -2.123 54.002 56.100 0.042 0.000 0.908 188 R CB 1.437 31.786 30.300 0.083 0.000 1.213 188 R HN 0.035 nan 8.270 nan 0.000 0.468 189 P HA 0.369 nan 4.420 nan 0.000 0.276 189 P C -0.126 177.269 177.300 0.158 0.000 1.261 189 P CA 0.058 63.215 63.100 0.095 0.000 0.800 189 P CB 1.171 32.879 31.700 0.014 0.000 1.066 190 G N -0.747 108.084 108.800 0.052 0.000 2.357 190 G HA2 0.189 4.149 3.960 -0.000 0.000 0.289 190 G HA3 0.189 4.149 3.960 -0.000 0.000 0.289 190 G C -2.035 172.621 174.900 -0.406 0.000 1.302 190 G CA -0.847 44.135 45.100 -0.196 0.000 0.936 190 G HN 0.481 nan 8.290 nan 0.000 0.513 191 L N 0.397 121.203 121.223 -0.695 0.000 2.313 191 L HA 0.639 4.979 4.340 -0.000 0.000 0.283 191 L C -1.126 175.175 176.870 -0.948 0.000 1.013 191 L CA -0.766 53.704 54.840 -0.617 0.000 0.816 191 L CB 1.561 43.437 42.059 -0.305 0.000 1.236 191 L HN 0.558 nan 8.230 nan 0.000 0.419 192 Y N 1.989 122.125 120.300 -0.273 0.000 2.361 192 Y HA 0.474 5.024 4.550 -0.000 0.000 0.337 192 Y C -0.642 175.061 175.900 -0.328 0.000 0.965 192 Y CA -0.764 57.240 58.100 -0.160 0.000 1.091 192 Y CB 1.415 39.819 38.460 -0.093 0.000 1.182 192 Y HN 0.310 nan 8.280 nan 0.000 0.450 193 Y N 1.205 121.519 120.300 0.024 0.000 2.361 193 Y HA 0.783 5.333 4.550 -0.000 0.000 0.332 193 Y C 0.712 176.563 175.900 -0.082 0.000 1.101 193 Y CA -0.764 57.314 58.100 -0.037 0.000 1.137 193 Y CB 2.076 40.522 38.460 -0.024 0.000 1.207 193 Y HN 0.756 nan 8.280 nan 0.000 0.463 194 G N 1.083 109.871 108.800 -0.019 0.000 2.788 194 G HA2 0.704 4.664 3.960 -0.000 0.000 0.293 194 G HA3 0.704 4.664 3.960 -0.000 0.000 0.293 194 G C -1.858 173.004 174.900 -0.063 0.000 1.392 194 G CA -0.943 44.093 45.100 -0.107 0.000 0.810 194 G HN 0.485 nan 8.290 nan 0.000 0.508 195 Q N -1.336 118.428 119.800 -0.060 0.000 2.418 195 Q HA 0.386 4.726 4.340 -0.000 0.000 0.282 195 Q C -1.026 175.037 176.000 0.105 0.000 1.044 195 Q CA -0.770 55.057 55.803 0.041 0.000 0.813 195 Q CB 2.871 31.612 28.738 0.005 0.000 1.428 195 Q HN 0.725 nan 8.270 nan 0.000 0.402 196 C N 0.953 120.409 119.300 0.260 0.000 2.634 196 C HA 0.166 4.626 4.460 -0.000 0.000 0.418 196 C C 0.805 175.966 174.990 0.285 0.000 1.373 196 C CA 0.440 59.716 59.018 0.431 0.000 1.756 196 C CB -0.544 27.489 27.740 0.488 0.000 2.589 196 C HN 0.786 nan 8.230 nan 0.000 0.602 197 S N 3.042 118.958 115.700 0.360 0.000 2.651 197 S HA 0.290 4.760 4.470 -0.000 0.000 0.246 197 S C -0.562 174.205 174.600 0.278 0.000 1.039 197 S CA -0.060 58.305 58.200 0.275 0.000 1.013 197 S CB -0.263 63.032 63.200 0.159 0.000 0.861 197 S HN 0.867 nan 8.310 nan 0.000 0.485 198 E N 1.250 121.655 120.200 0.342 0.000 2.343 198 E HA 0.300 4.650 4.350 -0.000 0.000 0.286 198 E C -1.075 175.368 176.600 -0.261 0.000 0.915 198 E CA -0.409 56.024 56.400 0.055 0.000 0.784 198 E CB 0.952 30.672 29.700 0.034 0.000 1.251 198 E HN 0.251 nan 8.360 nan 0.000 0.407 199 I N 5.205 125.433 120.570 -0.569 0.000 2.581 199 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 199 I C 0.344 176.206 176.117 -0.425 0.000 1.129 199 I CA 0.258 60.993 61.300 -0.942 0.000 1.397 199 I CB 0.026 37.727 38.000 -0.499 0.000 1.399 199 I HN 0.821 nan 8.210 nan 0.000 0.537 200 C N 4.849 124.000 119.300 -0.249 0.000 3.098 200 C HA 0.810 5.270 4.460 -0.000 0.000 0.265 200 C C 0.672 175.829 174.990 0.279 0.000 1.572 200 C CA 0.019 58.983 59.018 -0.090 0.000 1.788 200 C CB -1.252 26.374 27.740 -0.190 0.000 2.982 200 C HN 1.156 nan 8.230 nan 0.000 0.532 201 G N 1.807 110.758 108.800 0.251 0.000 2.342 201 G HA2 0.029 3.989 3.960 -0.000 0.000 0.220 201 G HA3 0.029 3.989 3.960 -0.000 0.000 0.220 201 G C 0.586 175.603 174.900 0.194 0.000 1.243 201 G CA 0.252 45.572 45.100 0.367 0.000 1.083 201 G HN 0.875 nan 8.290 nan 0.000 0.500 202 S N -0.046 115.648 115.700 -0.010 0.000 2.447 202 S HA 0.003 4.473 4.470 -0.000 0.000 0.233 202 S C 1.185 175.525 174.600 -0.433 0.000 1.006 202 S CA 1.465 59.523 58.200 -0.238 0.000 0.957 202 S CB -0.030 63.032 63.200 -0.230 0.000 0.773 202 S HN 0.588 nan 8.310 nan 0.000 0.507 203 N N 0.817 118.876 118.700 -1.069 0.000 2.328 203 N HA 0.117 4.857 4.740 -0.000 0.000 0.247 203 N C 0.671 176.013 175.510 -0.279 0.000 1.165 203 N CA 0.037 52.703 53.050 -0.641 0.000 0.873 203 N CB 0.103 38.193 38.487 -0.663 0.000 1.125 203 N HN 0.461 nan 8.380 nan 0.000 0.513 204 H N 1.627 120.576 119.070 -0.202 0.000 2.357 204 H HA -0.074 4.482 4.556 -0.000 0.000 0.296 204 H C 1.315 176.560 175.328 -0.138 0.000 1.108 204 H CA 2.005 58.062 56.048 0.014 0.000 1.273 204 H CB 0.082 29.847 29.762 0.004 0.000 1.367 204 H HN 0.029 nan 8.280 nan 0.000 0.498 205 S N -0.870 114.479 115.700 -0.586 0.000 2.515 205 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 205 S C 0.285 174.390 174.600 -0.825 0.000 0.987 205 S CA 0.726 58.356 58.200 -0.950 0.000 0.936 205 S CB -0.035 62.382 63.200 -1.306 0.000 0.766 205 S HN 0.459 nan 8.310 nan 0.000 0.528 206 F N 1.374 121.327 119.950 0.005 0.000 2.749 206 F HA 0.422 4.949 4.527 -0.000 0.000 0.380 206 F C 0.171 176.065 175.800 0.157 0.000 1.365 206 F CA -0.669 57.371 58.000 0.067 0.000 1.186 206 F CB 0.048 39.070 39.000 0.036 0.000 1.080 206 F HN 0.067 nan 8.300 nan 0.000 0.513 207 M N 0.867 120.644 119.600 0.295 0.000 2.693 207 M HA 0.482 4.962 4.480 -0.000 0.000 0.224 207 M C -3.233 173.354 176.300 0.478 0.000 1.149 207 M CA -1.617 53.890 55.300 0.345 0.000 0.622 207 M CB 0.608 33.318 32.600 0.183 0.000 1.443 207 M HN -0.232 nan 8.290 nan 0.000 0.431 208 P HA 0.521 nan 4.420 nan 0.000 0.279 208 P C -0.805 176.676 177.300 0.302 0.000 1.282 208 P CA -0.194 63.092 63.100 0.311 0.000 0.788 208 P CB 1.427 33.278 31.700 0.252 0.000 1.139 209 I N -0.436 120.182 120.570 0.080 0.000 2.466 209 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 209 I C -0.560 175.480 176.117 -0.130 0.000 1.026 209 I CA -0.729 60.508 61.300 -0.106 0.000 1.078 209 I CB 2.109 39.767 38.000 -0.569 0.000 1.249 209 I HN -0.028 nan 8.210 nan 0.000 0.429 210 V N 6.891 126.731 119.914 -0.124 0.000 2.443 210 V HA 0.460 4.580 4.120 -0.000 0.000 0.293 210 V C -0.162 175.781 176.094 -0.251 0.000 1.021 210 V CA -0.629 61.478 62.300 -0.321 0.000 0.848 210 V CB 1.641 33.244 31.823 -0.367 0.000 0.998 210 V HN 0.452 nan 8.190 nan 0.000 0.424 211 L N 3.827 124.897 121.223 -0.254 0.000 2.289 211 L HA 0.586 4.926 4.340 -0.000 0.000 0.285 211 L C 0.228 177.011 176.870 -0.146 0.000 1.049 211 L CA -0.275 54.488 54.840 -0.129 0.000 0.804 211 L CB 1.451 43.498 42.059 -0.019 0.000 1.195 211 L HN 0.671 nan 8.230 nan 0.000 0.428 212 E N 3.839 123.954 120.200 -0.142 0.000 2.063 212 E HA 0.306 4.656 4.350 -0.000 0.000 0.265 212 E C -1.236 175.309 176.600 -0.092 0.000 0.919 212 E CA -0.647 55.662 56.400 -0.151 0.000 0.756 212 E CB 0.857 30.426 29.700 -0.218 0.000 1.120 212 E HN 0.373 nan 8.360 nan 0.000 0.414 213 L N 5.852 127.069 121.223 -0.010 0.000 2.264 213 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 213 L C -0.009 176.860 176.870 -0.002 0.000 1.044 213 L CA -0.524 54.327 54.840 0.019 0.000 0.807 213 L CB 0.787 42.910 42.059 0.106 0.000 1.192 213 L HN 0.448 nan 8.230 nan 0.000 0.425 214 V N 2.489 122.402 119.914 -0.000 0.000 3.160 214 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 214 V C -2.730 173.411 176.094 0.079 0.000 1.181 214 V CA -2.532 59.775 62.300 0.011 0.000 1.047 214 V CB 1.959 33.784 31.823 0.003 0.000 1.068 214 V HN 0.475 nan 8.190 nan 0.000 0.441 215 P HA 0.210 nan 4.420 nan 0.000 0.269 215 P C 0.710 178.177 177.300 0.278 0.000 1.215 215 P CA -0.190 63.024 63.100 0.190 0.000 0.780 215 P CB 0.604 32.453 31.700 0.248 0.000 0.898 216 L N 3.185 124.540 121.223 0.219 0.000 2.043 216 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 216 L C 2.002 179.055 176.870 0.305 0.000 1.075 216 L CA 2.037 57.037 54.840 0.267 0.000 0.752 216 L CB -0.848 41.324 42.059 0.187 0.000 0.891 216 L HN 0.249 nan 8.230 nan 0.000 0.432 217 K N -0.709 119.823 120.400 0.219 0.000 2.052 217 K HA -0.263 4.057 4.320 -0.000 0.000 0.215 217 K C 2.144 178.762 176.600 0.030 0.000 1.053 217 K CA 2.563 58.900 56.287 0.083 0.000 0.934 217 K CB -0.802 31.698 32.500 0.001 0.000 0.717 217 K HN 0.480 nan 8.250 nan 0.000 0.450 218 Y N -0.934 119.449 120.300 0.139 0.000 2.457 218 Y HA -0.130 4.420 4.550 0.000 0.000 0.292 218 Y C 2.087 178.104 175.900 0.195 0.000 1.125 218 Y CA 0.631 58.812 58.100 0.135 0.000 1.254 218 Y CB -0.250 38.273 38.460 0.105 0.000 1.012 218 Y HN 0.077 nan 8.280 nan 0.000 0.555 219 F N 1.266 121.374 119.950 0.264 0.000 2.128 219 F HA -0.107 4.420 4.527 0.000 0.000 0.295 219 F C 1.959 177.939 175.800 0.301 0.000 1.100 219 F CA 1.536 59.693 58.000 0.262 0.000 1.260 219 F CB -0.475 38.639 39.000 0.190 0.000 1.009 219 F HN -0.058 nan 8.300 nan 0.000 0.476 220 E N 0.616 120.828 120.200 0.020 0.000 2.086 220 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 220 E C 2.184 178.720 176.600 -0.106 0.000 1.012 220 E CA 2.054 58.407 56.400 -0.077 0.000 0.812 220 E CB -0.171 29.560 29.700 0.053 0.000 0.743 220 E HN 0.398 nan 8.360 nan 0.000 0.453 221 K N -0.186 120.191 120.400 -0.038 0.000 2.026 221 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 221 K C 1.970 178.545 176.600 -0.042 0.000 1.048 221 K CA 1.349 57.607 56.287 -0.048 0.000 0.929 221 K CB -0.450 32.021 32.500 -0.048 0.000 0.713 221 K HN 0.291 nan 8.250 nan 0.000 0.439 222 W N 2.450 123.656 121.300 -0.157 0.000 2.325 222 W HA -0.232 4.428 4.660 0.000 0.000 0.299 222 W C 2.101 178.462 176.519 -0.263 0.000 1.215 222 W CA 1.854 59.093 57.345 -0.175 0.000 1.244 222 W CB -0.279 29.098 29.460 -0.139 0.000 1.140 222 W HN -0.070 nan 8.180 nan 0.000 0.523 223 S N 0.436 115.826 115.700 -0.516 0.000 2.356 223 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 223 S C 2.082 176.373 174.600 -0.515 0.000 1.032 223 S CA 1.661 59.431 58.200 -0.715 0.000 1.005 223 S CB -1.091 61.826 63.200 -0.472 0.000 0.867 223 S HN 0.425 nan 8.310 nan 0.000 0.449 224 A N 1.894 124.520 122.820 -0.322 0.000 1.865 224 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 224 A C 2.365 179.803 177.584 -0.243 0.000 1.191 224 A CA 2.214 54.121 52.037 -0.216 0.000 0.623 224 A CB -1.181 17.732 19.000 -0.144 0.000 0.826 224 A HN 0.643 nan 8.150 nan 0.000 0.444 225 S N -1.474 114.062 115.700 -0.275 0.000 2.442 225 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 225 S C 1.663 176.067 174.600 -0.326 0.000 1.007 225 S CA 1.755 59.804 58.200 -0.251 0.000 0.965 225 S CB -0.359 62.720 63.200 -0.201 0.000 0.773 225 S HN 0.408 nan 8.310 nan 0.000 0.504 226 M N 0.611 119.907 119.600 -0.507 0.000 2.495 226 M HA 0.467 4.947 4.480 -0.000 0.000 0.237 226 M C 0.215 176.330 176.300 -0.308 0.000 1.131 226 M CA 0.145 55.128 55.300 -0.529 0.000 1.032 226 M CB -0.255 31.747 32.600 -0.997 0.000 1.513 226 M HN 0.284 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.077 121.223 -0.244 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 41.989 42.059 -0.116 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502