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 2bj0_1_E DATA FIRST_RESID 1 DATA SEQUENCE QIRWTLLNQI TGESDVIPLS NNTPLNVSLN FKLMNIVEAD TEKDQVEVVL DATA SEQUENCE WTQASWKVPY YSSLLSSSSL DQVSLPVSKM WTPDLSFYNA IAAPELLSAD DATA SEQUENCE RVVVSKDGSV IYVPSQRVRF TcDLINVDTE PGATcRIKVG SWTHDNKQFA DATA SEQUENCE LITGEEGVVN IAEYFDSPKF DLLSATQSLN RKKYSCCENM YDDIEITFAF DATA SEQUENCE RKK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.881 176.000 -0.199 0.000 1.003 1 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 1 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 2 I N -2.936 117.321 120.570 -0.522 0.000 3.457 2 I HA 0.600 4.770 4.170 -0.000 0.000 0.307 2 I C 0.134 175.938 176.117 -0.521 0.000 1.138 2 I CA -1.661 59.307 61.300 -0.555 0.000 0.974 2 I CB 1.820 39.386 38.000 -0.723 0.000 1.324 2 I HN -0.177 nan 8.210 nan 0.000 0.485 3 R N 0.868 121.166 120.500 -0.336 0.000 2.893 3 R HA 0.182 4.522 4.340 -0.000 0.000 0.243 3 R C -0.232 175.982 176.300 -0.144 0.000 1.481 3 R CA 0.037 56.036 56.100 -0.168 0.000 1.250 3 R CB -0.132 30.121 30.300 -0.078 0.000 1.213 3 R HN 0.741 nan 8.270 nan 0.000 0.609 4 W N 0.890 122.185 121.300 -0.008 0.000 2.325 4 W HA -0.239 4.421 4.660 -0.000 0.000 0.299 4 W C 2.338 178.855 176.519 -0.002 0.000 1.215 4 W CA 1.724 59.063 57.345 -0.010 0.000 1.244 4 W CB -0.224 29.231 29.460 -0.008 0.000 1.140 4 W HN 0.473 nan 8.180 nan 0.000 0.523 5 T N -1.049 113.634 114.554 0.215 0.000 2.915 5 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 5 T C 1.701 176.460 174.700 0.099 0.000 1.071 5 T CA 1.227 63.408 62.100 0.136 0.000 1.132 5 T CB -0.684 68.244 68.868 0.100 0.000 0.878 5 T HN 0.083 nan 8.240 nan 0.000 0.479 6 L N 0.293 121.562 121.223 0.075 0.000 2.156 6 L HA 0.274 4.614 4.340 -0.000 0.000 0.208 6 L C 2.157 179.068 176.870 0.069 0.000 1.095 6 L CA 1.133 56.018 54.840 0.075 0.000 0.770 6 L CB -1.007 41.088 42.059 0.061 0.000 0.914 6 L HN 0.180 nan 8.230 nan 0.000 0.439 7 L N 0.238 121.483 121.223 0.038 0.000 2.127 7 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 7 L C 2.165 179.083 176.870 0.079 0.000 1.089 7 L CA 1.508 56.368 54.840 0.033 0.000 0.757 7 L CB -1.006 41.096 42.059 0.070 0.000 0.899 7 L HN 0.393 nan 8.230 nan 0.000 0.434 8 N N -0.731 118.030 118.700 0.101 0.000 2.104 8 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 8 N C 1.750 177.313 175.510 0.087 0.000 1.024 8 N CA 1.443 54.547 53.050 0.089 0.000 0.853 8 N CB -0.253 38.282 38.487 0.080 0.000 1.008 8 N HN 0.583 nan 8.380 nan 0.000 0.424 9 Q N 0.487 120.347 119.800 0.099 0.000 2.049 9 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 9 Q C 2.036 178.145 176.000 0.182 0.000 0.971 9 Q CA 0.813 56.684 55.803 0.114 0.000 0.833 9 Q CB -0.039 28.757 28.738 0.097 0.000 0.896 9 Q HN 0.317 nan 8.270 nan 0.000 0.434 10 I N 0.681 121.372 120.570 0.201 0.000 2.151 10 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 10 I C 2.174 178.377 176.117 0.145 0.000 1.080 10 I CA 1.736 63.139 61.300 0.171 0.000 1.339 10 I CB -0.541 37.380 38.000 -0.133 0.000 1.039 10 I HN 0.288 nan 8.210 nan 0.000 0.409 11 T N 0.312 114.924 114.554 0.096 0.000 2.904 11 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 11 T C 1.874 176.640 174.700 0.111 0.000 1.059 11 T CA 1.226 63.383 62.100 0.095 0.000 1.137 11 T CB -0.496 68.416 68.868 0.072 0.000 0.879 11 T HN 0.581 nan 8.240 nan 0.000 0.467 12 G N 1.492 110.357 108.800 0.108 0.000 2.432 12 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 12 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 12 G C 1.209 176.176 174.900 0.112 0.000 1.135 12 G CA 0.360 45.518 45.100 0.095 0.000 0.767 12 G HN 0.532 nan 8.290 nan 0.000 0.550 13 E N 0.791 121.081 120.200 0.151 0.000 2.463 13 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 13 E C 2.215 178.945 176.600 0.218 0.000 1.041 13 E CA 0.356 56.857 56.400 0.169 0.000 0.879 13 E CB 0.362 30.179 29.700 0.195 0.000 0.997 13 E HN 0.517 nan 8.360 nan 0.000 0.478 14 S N 0.815 116.648 115.700 0.221 0.000 2.469 14 S HA -0.154 4.315 4.470 -0.000 0.000 0.238 14 S C 1.272 176.066 174.600 0.324 0.000 0.998 14 S CA 0.762 59.133 58.200 0.285 0.000 0.957 14 S CB -0.056 63.269 63.200 0.208 0.000 0.764 14 S HN 0.110 nan 8.310 nan 0.000 0.514 15 D N 1.222 121.768 120.400 0.243 0.000 2.219 15 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 15 D C 0.341 176.840 176.300 0.331 0.000 0.970 15 D CA 0.610 54.759 54.000 0.247 0.000 0.851 15 D CB -0.040 40.857 40.800 0.161 0.000 0.943 15 D HN 0.328 nan 8.370 nan 0.000 0.488 16 V N 1.509 121.584 119.914 0.269 0.000 2.555 16 V HA 0.231 4.351 4.120 -0.000 0.000 0.302 16 V C 0.374 176.344 176.094 -0.207 0.000 1.038 16 V CA -1.142 61.239 62.300 0.134 0.000 0.887 16 V CB 2.611 34.477 31.823 0.072 0.000 0.991 16 V HN -0.028 nan 8.190 nan 0.000 0.434 17 I N 7.350 127.604 120.570 -0.527 0.000 2.821 17 I HA 0.107 4.277 4.170 -0.000 0.000 0.294 17 I C -1.670 173.998 176.117 -0.749 0.000 1.210 17 I CA -0.879 59.604 61.300 -1.361 0.000 1.430 17 I CB 1.169 38.558 38.000 -1.018 0.000 1.356 17 I HN 0.508 nan 8.210 nan 0.000 0.563 18 P HA 0.191 nan 4.420 nan 0.000 0.268 18 P C -1.009 176.143 177.300 -0.247 0.000 1.541 18 P CA 0.059 62.984 63.100 -0.291 0.000 1.093 18 P CB 0.087 31.688 31.700 -0.164 0.000 1.551 19 L N 1.783 122.901 121.223 -0.176 0.000 2.325 19 L HA 0.348 4.688 4.340 -0.000 0.000 0.279 19 L C 0.776 177.609 176.870 -0.061 0.000 1.054 19 L CA -0.537 54.227 54.840 -0.125 0.000 0.804 19 L CB 1.204 43.197 42.059 -0.109 0.000 1.200 19 L HN 0.179 nan 8.230 nan 0.000 0.436 20 S N 3.211 118.880 115.700 -0.052 0.000 2.410 20 S HA 0.318 4.787 4.470 -0.000 0.000 0.304 20 S C 0.082 174.663 174.600 -0.031 0.000 1.095 20 S CA -0.534 57.649 58.200 -0.028 0.000 1.089 20 S CB 0.329 63.516 63.200 -0.022 0.000 0.968 20 S HN 0.826 nan 8.310 nan 0.000 0.480 21 N N 2.904 121.588 118.700 -0.026 0.000 1.217 21 N HA -0.246 4.494 4.740 -0.000 0.000 0.134 21 N C 0.320 175.814 175.510 -0.028 0.000 0.831 21 N CA 0.869 53.905 53.050 -0.024 0.000 0.924 21 N CB -0.946 37.529 38.487 -0.020 0.000 1.146 21 N HN 0.539 nan 8.380 nan 0.000 0.558 22 N N 0.643 119.329 118.700 -0.025 0.000 2.405 22 N HA 0.092 4.831 4.740 -0.000 0.000 0.175 22 N C -0.473 175.020 175.510 -0.028 0.000 1.051 22 N CA 0.706 53.742 53.050 -0.024 0.000 0.899 22 N CB 0.169 38.645 38.487 -0.018 0.000 1.000 22 N HN 0.365 nan 8.380 nan 0.000 0.451 23 T N 3.305 117.840 114.554 -0.031 0.000 2.905 23 T HA 0.056 4.406 4.350 -0.000 0.000 0.299 23 T C -2.428 172.244 174.700 -0.046 0.000 1.024 23 T CA -0.700 61.380 62.100 -0.034 0.000 1.151 23 T CB 0.675 69.522 68.868 -0.034 0.000 0.987 23 T HN 0.126 nan 8.240 nan 0.000 0.535 24 P HA 0.164 nan 4.420 nan 0.000 0.272 24 P C -0.320 176.928 177.300 -0.086 0.000 1.223 24 P CA -0.759 62.311 63.100 -0.050 0.000 0.784 24 P CB 0.508 32.195 31.700 -0.022 0.000 0.923 25 L N 3.246 124.385 121.223 -0.139 0.000 2.360 25 L HA 0.209 4.549 4.340 -0.000 0.000 0.276 25 L C 0.181 176.923 176.870 -0.213 0.000 1.121 25 L CA 0.048 54.773 54.840 -0.191 0.000 0.845 25 L CB -0.612 41.259 42.059 -0.313 0.000 1.143 25 L HN 0.198 nan 8.230 nan 0.000 0.452 26 N N 3.964 122.583 118.700 -0.135 0.000 2.411 26 N HA 0.261 5.001 4.740 -0.000 0.000 0.259 26 N C -1.156 174.279 175.510 -0.125 0.000 1.103 26 N CA -0.088 52.892 53.050 -0.117 0.000 0.954 26 N CB 1.186 39.642 38.487 -0.052 0.000 1.085 26 N HN 0.367 nan 8.380 nan 0.000 0.485 27 V N 1.597 121.375 119.914 -0.227 0.000 2.407 27 V HA 0.315 4.434 4.120 -0.000 0.000 0.291 27 V C 0.156 176.216 176.094 -0.057 0.000 1.018 27 V CA -0.878 61.314 62.300 -0.179 0.000 0.842 27 V CB 1.390 32.867 31.823 -0.576 0.000 0.996 27 V HN 0.666 nan 8.190 nan 0.000 0.426 28 S N 7.024 122.742 115.700 0.031 0.000 2.480 28 S HA 0.759 5.229 4.470 -0.000 0.000 0.286 28 S C -0.871 173.731 174.600 0.003 0.000 1.180 28 S CA -0.520 57.691 58.200 0.019 0.000 1.075 28 S CB 0.755 63.966 63.200 0.017 0.000 0.996 28 S HN 0.578 nan 8.310 nan 0.000 0.487 29 L N 4.377 125.572 121.223 -0.047 0.000 2.381 29 L HA 0.577 4.917 4.340 -0.000 0.000 0.274 29 L C -0.442 176.242 176.870 -0.310 0.000 0.988 29 L CA -0.750 53.964 54.840 -0.211 0.000 0.824 29 L CB 1.847 43.784 42.059 -0.203 0.000 1.263 29 L HN 0.704 nan 8.230 nan 0.000 0.410 30 N N 2.428 120.876 118.700 -0.420 0.000 2.265 30 N HA 0.628 5.368 4.740 -0.000 0.000 0.300 30 N C -1.415 173.794 175.510 -0.501 0.000 1.148 30 N CA -0.401 52.456 53.050 -0.322 0.000 0.772 30 N CB 2.750 41.188 38.487 -0.080 0.000 1.434 30 N HN 0.197 nan 8.380 nan 0.000 0.481 31 F N 0.502 120.506 119.950 0.091 0.000 2.546 31 F HA 0.451 4.978 4.527 -0.000 0.000 0.320 31 F C 0.320 176.172 175.800 0.085 0.000 1.076 31 F CA -0.734 57.329 58.000 0.105 0.000 0.928 31 F CB 1.733 40.782 39.000 0.082 0.000 1.189 31 F HN -0.083 nan 8.300 nan 0.000 0.465 32 K N 3.227 123.803 120.400 0.293 0.000 2.502 32 K HA 0.406 4.726 4.320 -0.000 0.000 0.254 32 K C -1.389 175.233 176.600 0.037 0.000 0.947 32 K CA -0.795 55.560 56.287 0.114 0.000 0.834 32 K CB 2.607 35.136 32.500 0.048 0.000 1.112 32 K HN 0.541 nan 8.250 nan 0.000 0.427 33 L N 4.275 125.499 121.223 0.001 0.000 2.315 33 L HA 0.147 4.486 4.340 -0.000 0.000 0.283 33 L C 0.907 177.788 176.870 0.018 0.000 1.089 33 L CA 0.235 55.051 54.840 -0.041 0.000 0.833 33 L CB 0.474 42.437 42.059 -0.160 0.000 1.170 33 L HN 0.556 nan 8.230 nan 0.000 0.442 34 M N 2.800 122.347 119.600 -0.088 0.000 2.545 34 M HA 0.261 4.741 4.480 -0.000 0.000 0.264 34 M C 0.281 176.397 176.300 -0.306 0.000 1.155 34 M CA 0.548 55.719 55.300 -0.214 0.000 1.162 34 M CB -0.851 31.559 32.600 -0.317 0.000 1.330 34 M HN 0.699 nan 8.290 nan 0.000 0.479 35 N N -0.559 118.027 118.700 -0.192 0.000 3.171 35 N HA 0.357 5.096 4.740 -0.000 0.000 0.239 35 N C -2.051 173.443 175.510 -0.027 0.000 1.275 35 N CA -0.356 52.506 53.050 -0.314 0.000 0.920 35 N CB 1.589 39.926 38.487 -0.250 0.000 1.554 35 N HN -0.024 nan 8.380 nan 0.000 0.504 36 I N 2.146 122.744 120.570 0.047 0.000 2.382 36 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 36 I C 1.365 177.514 176.117 0.054 0.000 1.002 36 I CA -0.621 60.628 61.300 -0.085 0.000 1.135 36 I CB 1.725 39.472 38.000 -0.422 0.000 1.288 36 I HN 0.459 nan 8.210 nan 0.000 0.448 37 V N 1.150 121.065 119.914 0.002 0.000 3.643 37 V HA 0.402 4.521 4.120 -0.000 0.000 0.280 37 V C 0.337 176.484 176.094 0.088 0.000 1.351 37 V CA 0.449 62.791 62.300 0.069 0.000 1.073 37 V CB -0.200 31.630 31.823 0.012 0.000 0.863 37 V HN 0.616 nan 8.190 nan 0.000 0.436 38 E N 0.986 121.197 120.200 0.018 0.000 2.321 38 E HA 0.769 5.119 4.350 -0.000 0.000 0.278 38 E C -1.135 175.442 176.600 -0.039 0.000 0.902 38 E CA 0.049 56.470 56.400 0.035 0.000 0.758 38 E CB 2.325 32.010 29.700 -0.025 0.000 1.213 38 E HN 0.351 nan 8.360 nan 0.000 0.426 39 A N 2.595 125.465 122.820 0.084 0.000 2.745 39 A HA 0.276 4.596 4.320 -0.000 0.000 0.301 39 A C -1.021 176.628 177.584 0.107 0.000 1.188 39 A CA -0.694 51.378 52.037 0.059 0.000 0.746 39 A CB 0.493 19.539 19.000 0.076 0.000 1.207 39 A HN 0.348 nan 8.150 nan 0.000 0.432 40 D N 3.038 123.461 120.400 0.037 0.000 2.396 40 D HA 0.236 4.876 4.640 -0.000 0.000 0.225 40 D C 1.471 177.784 176.300 0.022 0.000 1.121 40 D CA 0.588 54.607 54.000 0.032 0.000 0.853 40 D CB 1.246 42.048 40.800 0.004 0.000 1.043 40 D HN 0.510 nan 8.370 nan 0.000 0.500 41 T N 0.453 115.028 114.554 0.035 0.000 3.043 41 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 41 T C 1.408 176.114 174.700 0.011 0.000 1.094 41 T CA 0.593 62.705 62.100 0.021 0.000 1.127 41 T CB 0.154 69.038 68.868 0.026 0.000 0.905 41 T HN 0.328 nan 8.240 nan 0.000 0.490 42 E N 1.279 121.487 120.200 0.012 0.000 2.076 42 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 42 E C 2.184 178.786 176.600 0.003 0.000 0.979 42 E CA 0.806 57.210 56.400 0.007 0.000 0.807 42 E CB 0.072 29.777 29.700 0.009 0.000 0.761 42 E HN 0.484 nan 8.360 nan 0.000 0.454 43 K N 0.157 120.558 120.400 0.000 0.000 2.361 43 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 43 K C -0.412 176.183 176.600 -0.008 0.000 1.039 43 K CA 0.324 56.608 56.287 -0.005 0.000 1.001 43 K CB 0.443 32.938 32.500 -0.010 0.000 0.795 43 K HN -0.057 nan 8.250 nan 0.000 0.495 44 D N 2.005 122.400 120.400 -0.010 0.000 2.828 44 D HA -0.148 4.492 4.640 -0.000 0.000 0.241 44 D C -0.954 175.327 176.300 -0.032 0.000 1.142 44 D CA 1.117 55.109 54.000 -0.014 0.000 0.755 44 D CB -0.924 39.873 40.800 -0.005 0.000 1.014 44 D HN 0.318 nan 8.370 nan 0.000 0.420 45 Q N -0.964 118.799 119.800 -0.063 0.000 2.309 45 Q HA 0.655 4.995 4.340 -0.000 0.000 0.273 45 Q C -0.818 175.059 176.000 -0.205 0.000 1.040 45 Q CA -0.831 54.892 55.803 -0.133 0.000 0.834 45 Q CB 2.891 31.570 28.738 -0.099 0.000 1.345 45 Q HN 0.020 nan 8.270 nan 0.000 0.414 46 V N 1.430 121.083 119.914 -0.434 0.000 2.769 46 V HA 0.469 4.589 4.120 -0.000 0.000 0.312 46 V C -0.693 175.021 176.094 -0.633 0.000 1.061 46 V CA -0.737 61.252 62.300 -0.520 0.000 0.931 46 V CB 2.205 33.649 31.823 -0.633 0.000 1.010 46 V HN 0.707 nan 8.190 nan 0.000 0.433 47 E N 1.873 121.847 120.200 -0.376 0.000 2.210 47 E HA 0.650 5.000 4.350 -0.000 0.000 0.266 47 E C -1.185 175.312 176.600 -0.173 0.000 0.883 47 E CA -0.553 55.698 56.400 -0.248 0.000 0.761 47 E CB 2.613 32.231 29.700 -0.136 0.000 1.156 47 E HN 0.608 nan 8.360 nan 0.000 0.412 48 V N -0.377 119.493 119.914 -0.074 0.000 2.960 48 V HA 0.655 4.775 4.120 -0.000 0.000 0.315 48 V C -0.469 175.607 176.094 -0.030 0.000 1.087 48 V CA -0.800 61.468 62.300 -0.052 0.000 0.982 48 V CB 1.866 33.679 31.823 -0.017 0.000 1.039 48 V HN 0.356 nan 8.190 nan 0.000 0.437 49 V N 3.652 123.548 119.914 -0.029 0.000 2.435 49 V HA 0.672 4.792 4.120 -0.000 0.000 0.290 49 V C -0.417 175.697 176.094 0.033 0.000 1.030 49 V CA -0.318 61.992 62.300 0.017 0.000 0.881 49 V CB 1.186 33.019 31.823 0.017 0.000 0.983 49 V HN 0.878 nan 8.190 nan 0.000 0.445 50 L N 5.130 126.433 121.223 0.133 0.000 2.464 50 L HA 0.691 5.031 4.340 -0.000 0.000 0.266 50 L C -1.730 175.401 176.870 0.435 0.000 0.965 50 L CA -0.185 54.773 54.840 0.196 0.000 0.833 50 L CB 2.020 44.188 42.059 0.182 0.000 1.296 50 L HN 0.576 nan 8.230 nan 0.000 0.405 51 W N 3.413 124.799 121.300 0.144 0.000 2.361 51 W HA 0.587 5.246 4.660 -0.000 0.000 0.309 51 W C -0.180 176.433 176.519 0.157 0.000 1.122 51 W CA -0.900 56.513 57.345 0.113 0.000 1.208 51 W CB 1.442 30.951 29.460 0.081 0.000 1.246 51 W HN 0.399 nan 8.180 nan 0.000 0.490 52 T N 4.373 119.096 114.554 0.282 0.000 2.753 52 T HA 0.291 4.641 4.350 -0.000 0.000 0.297 52 T C -0.112 174.537 174.700 -0.084 0.000 0.981 52 T CA -0.594 61.538 62.100 0.053 0.000 0.956 52 T CB 0.404 69.320 68.868 0.080 0.000 0.936 52 T HN 0.191 nan 8.240 nan 0.000 0.463 53 Q N 2.198 121.918 119.800 -0.133 0.000 2.349 53 Q HA 0.643 4.983 4.340 -0.000 0.000 0.254 53 Q C -0.487 175.459 176.000 -0.090 0.000 0.980 53 Q CA -0.677 55.082 55.803 -0.074 0.000 0.924 53 Q CB 1.254 29.988 28.738 -0.006 0.000 1.209 53 Q HN 0.690 nan 8.270 nan 0.000 0.445 54 A N 2.275 125.105 122.820 0.016 0.000 2.350 54 A HA 0.791 5.111 4.320 -0.000 0.000 0.324 54 A C -0.520 177.223 177.584 0.265 0.000 1.118 54 A CA -0.616 51.512 52.037 0.151 0.000 0.783 54 A CB 1.389 20.547 19.000 0.264 0.000 1.236 54 A HN 0.704 nan 8.150 nan 0.000 0.457 55 S N 0.463 116.330 115.700 0.277 0.000 2.541 55 S HA 0.858 5.328 4.470 -0.000 0.000 0.271 55 S C -0.932 173.873 174.600 0.343 0.000 1.133 55 S CA -0.626 57.683 58.200 0.183 0.000 0.876 55 S CB 0.793 63.994 63.200 0.002 0.000 1.105 55 S HN 1.774 nan 8.310 nan 0.000 0.470 56 W N 0.589 121.882 121.300 -0.012 0.000 3.025 56 W HA 0.823 5.483 4.660 -0.000 0.000 0.343 56 W C -1.627 174.848 176.519 -0.073 0.000 1.246 56 W CA -0.985 56.331 57.345 -0.050 0.000 1.178 56 W CB 1.083 30.529 29.460 -0.023 0.000 1.463 56 W HN 0.825 nan 8.180 nan 0.000 0.578 57 K N 1.196 121.599 120.400 0.005 0.000 2.324 57 K HA 0.663 4.983 4.320 -0.000 0.000 0.253 57 K C -1.881 174.616 176.600 -0.173 0.000 0.932 57 K CA -0.856 55.338 56.287 -0.155 0.000 0.799 57 K CB 2.179 34.614 32.500 -0.109 0.000 1.154 57 K HN 0.521 nan 8.250 nan 0.000 0.425 58 V N 6.436 126.116 119.914 -0.390 0.000 2.340 58 V HA 0.217 4.337 4.120 -0.000 0.000 0.277 58 V C -1.986 173.845 176.094 -0.438 0.000 1.017 58 V CA -1.640 60.330 62.300 -0.550 0.000 0.820 58 V CB 1.140 32.202 31.823 -1.268 0.000 1.028 58 V HN 0.775 nan 8.190 nan 0.000 0.436 59 P HA -0.239 nan 4.420 nan 0.000 0.216 59 P C 1.558 178.856 177.300 -0.004 0.000 1.154 59 P CA 1.694 64.748 63.100 -0.077 0.000 0.865 59 P CB -0.042 31.647 31.700 -0.019 0.000 0.789 60 Y N -3.041 117.249 120.300 -0.017 0.000 2.569 60 Y HA -0.157 4.393 4.550 -0.000 0.000 0.293 60 Y C 1.556 177.574 175.900 0.197 0.000 1.144 60 Y CA 0.773 58.916 58.100 0.071 0.000 1.321 60 Y CB -1.496 37.009 38.460 0.076 0.000 0.982 60 Y HN -0.005 nan 8.280 nan 0.000 0.558 61 Y N 1.216 121.292 120.300 -0.373 0.000 2.516 61 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 61 Y C 2.722 178.533 175.900 -0.147 0.000 1.131 61 Y CA 0.225 58.134 58.100 -0.318 0.000 1.281 61 Y CB -0.991 37.271 38.460 -0.330 0.000 1.013 61 Y HN 0.450 nan 8.280 nan 0.000 0.554 62 S N -1.700 114.034 115.700 0.057 0.000 2.442 62 S HA -0.143 4.327 4.470 -0.000 0.000 0.236 62 S C 1.951 176.559 174.600 0.015 0.000 1.007 62 S CA 1.273 59.483 58.200 0.017 0.000 0.965 62 S CB -0.571 62.632 63.200 0.005 0.000 0.773 62 S HN 0.257 nan 8.310 nan 0.000 0.504 63 S N 1.294 117.020 115.700 0.044 0.000 2.522 63 S HA 0.203 4.673 4.470 -0.000 0.000 0.227 63 S C 1.431 176.024 174.600 -0.012 0.000 0.986 63 S CA 0.320 58.537 58.200 0.029 0.000 0.929 63 S CB -0.388 62.851 63.200 0.064 0.000 0.769 63 S HN 0.401 nan 8.310 nan 0.000 0.529 64 L N 1.057 122.256 121.223 -0.039 0.000 2.131 64 L HA 0.092 4.432 4.340 -0.000 0.000 0.210 64 L C 1.438 178.230 176.870 -0.130 0.000 1.092 64 L CA 1.807 56.581 54.840 -0.109 0.000 0.759 64 L CB -0.181 41.782 42.059 -0.160 0.000 0.903 64 L HN 0.315 nan 8.230 nan 0.000 0.435 65 L N -2.750 118.416 121.223 -0.094 0.000 2.817 65 L HA 0.148 4.488 4.340 -0.000 0.000 0.248 65 L C 2.061 178.893 176.870 -0.063 0.000 1.133 65 L CA -0.001 54.783 54.840 -0.094 0.000 0.935 65 L CB 0.072 42.078 42.059 -0.089 0.000 1.266 65 L HN -0.046 nan 8.230 nan 0.000 0.535 66 S N 0.062 115.735 115.700 -0.045 0.000 2.413 66 S HA -0.215 4.255 4.470 -0.000 0.000 0.237 66 S C 1.971 176.555 174.600 -0.027 0.000 1.044 66 S CA 1.887 60.070 58.200 -0.028 0.000 1.024 66 S CB -0.072 63.120 63.200 -0.014 0.000 0.829 66 S HN 0.324 nan 8.310 nan 0.000 0.475 67 S N 0.538 116.218 115.700 -0.033 0.000 2.575 67 S HA 0.194 4.663 4.470 -0.000 0.000 0.215 67 S C 0.498 175.080 174.600 -0.031 0.000 0.966 67 S CA -0.114 58.070 58.200 -0.027 0.000 0.911 67 S CB 0.116 63.302 63.200 -0.022 0.000 0.780 67 S HN 0.625 nan 8.310 nan 0.000 0.514 68 S N 0.269 115.943 115.700 -0.043 0.000 2.566 68 S HA 0.414 4.883 4.470 -0.000 0.000 0.298 68 S C 0.771 175.348 174.600 -0.038 0.000 1.083 68 S CA -0.321 57.852 58.200 -0.045 0.000 0.978 68 S CB 1.820 64.977 63.200 -0.072 0.000 1.073 68 S HN 0.133 nan 8.310 nan 0.000 0.491 69 S N 1.605 117.286 115.700 -0.030 0.000 2.607 69 S HA 0.187 4.657 4.470 -0.000 0.000 0.224 69 S C 0.570 175.151 174.600 -0.031 0.000 0.969 69 S CA -0.304 57.881 58.200 -0.025 0.000 0.927 69 S CB -0.842 62.348 63.200 -0.017 0.000 0.772 69 S HN 0.660 nan 8.310 nan 0.000 0.533 70 L N 2.378 123.575 121.223 -0.043 0.000 2.367 70 L HA 0.229 4.569 4.340 -0.000 0.000 0.275 70 L C 0.711 177.550 176.870 -0.051 0.000 1.129 70 L CA -0.385 54.425 54.840 -0.050 0.000 0.839 70 L CB 0.494 42.511 42.059 -0.069 0.000 1.133 70 L HN 0.120 nan 8.230 nan 0.000 0.453 71 D N 1.733 122.106 120.400 -0.045 0.000 2.323 71 D HA -0.020 4.620 4.640 -0.000 0.000 0.209 71 D C 0.404 176.671 176.300 -0.054 0.000 0.973 71 D CA 0.744 54.717 54.000 -0.044 0.000 0.874 71 D CB 0.541 41.319 40.800 -0.036 0.000 0.930 71 D HN 0.655 nan 8.370 nan 0.000 0.521 72 Q N -1.079 118.685 119.800 -0.061 0.000 2.578 72 Q HA 0.534 4.874 4.340 -0.000 0.000 0.284 72 Q C -1.676 174.276 176.000 -0.080 0.000 0.960 72 Q CA -0.881 54.879 55.803 -0.072 0.000 0.809 72 Q CB 2.448 31.147 28.738 -0.064 0.000 1.462 72 Q HN -0.128 nan 8.270 nan 0.000 0.392 73 V N 0.836 120.693 119.914 -0.095 0.000 2.638 73 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 73 V C -1.167 174.871 176.094 -0.093 0.000 1.052 73 V CA -0.252 61.986 62.300 -0.103 0.000 0.885 73 V CB 2.168 33.903 31.823 -0.146 0.000 0.999 73 V HN 0.892 nan 8.190 nan 0.000 0.424 74 S N 6.952 122.609 115.700 -0.072 0.000 2.499 74 S HA 0.777 5.247 4.470 -0.000 0.000 0.279 74 S C -0.869 173.700 174.600 -0.052 0.000 1.219 74 S CA -0.362 57.804 58.200 -0.057 0.000 1.062 74 S CB 0.376 63.553 63.200 -0.039 0.000 0.978 74 S HN 0.650 nan 8.310 nan 0.000 0.489 75 L N 4.951 126.142 121.223 -0.053 0.000 2.371 75 L HA 0.549 4.889 4.340 -0.000 0.000 0.262 75 L C -2.435 174.417 176.870 -0.030 0.000 1.006 75 L CA -2.695 52.120 54.840 -0.042 0.000 0.818 75 L CB 2.509 44.526 42.059 -0.070 0.000 1.354 75 L HN 0.468 nan 8.230 nan 0.000 0.415 76 P HA -0.024 nan 4.420 nan 0.000 0.265 76 P C 0.875 178.151 177.300 -0.041 0.000 1.193 76 P CA -0.022 63.070 63.100 -0.013 0.000 0.765 76 P CB 0.742 32.446 31.700 0.006 0.000 0.823 77 V N 2.949 122.822 119.914 -0.069 0.000 2.453 77 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 77 V C 2.087 178.128 176.094 -0.088 0.000 1.068 77 V CA 2.807 65.021 62.300 -0.143 0.000 1.070 77 V CB -1.151 30.550 31.823 -0.203 0.000 0.664 77 V HN 0.725 nan 8.190 nan 0.000 0.461 78 S N -1.099 114.576 115.700 -0.041 0.000 2.515 78 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 78 S C 1.665 176.270 174.600 0.009 0.000 0.987 78 S CA 0.497 58.689 58.200 -0.014 0.000 0.936 78 S CB -0.207 62.993 63.200 0.001 0.000 0.766 78 S HN 0.492 nan 8.310 nan 0.000 0.528 79 K N 1.165 121.568 120.400 0.005 0.000 2.426 79 K HA 0.321 4.641 4.320 -0.000 0.000 0.193 79 K C 0.862 177.480 176.600 0.030 0.000 1.028 79 K CA 0.329 56.627 56.287 0.019 0.000 1.047 79 K CB -0.201 32.302 32.500 0.005 0.000 0.821 79 K HN 0.797 nan 8.250 nan 0.000 0.513 80 M N -3.369 116.263 119.600 0.053 0.000 2.755 80 M HA 0.367 4.847 4.480 -0.000 0.000 0.273 80 M C -1.508 174.928 176.300 0.227 0.000 1.278 80 M CA -1.132 54.259 55.300 0.152 0.000 0.819 80 M CB 1.528 34.218 32.600 0.151 0.000 1.694 80 M HN -0.087 nan 8.290 nan 0.000 0.460 81 W N 3.021 124.424 121.300 0.171 0.000 2.253 81 W HA 0.520 5.180 4.660 -0.000 0.000 0.322 81 W C -0.781 175.796 176.519 0.097 0.000 1.342 81 W CA 0.976 58.389 57.345 0.114 0.000 1.218 81 W CB 0.704 30.230 29.460 0.110 0.000 1.205 81 W HN 0.847 nan 8.180 nan 0.000 0.551 82 T N 3.947 117.963 114.554 -0.896 0.000 2.916 82 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 82 T C -2.714 170.874 174.700 -1.853 0.000 1.055 82 T CA -2.493 58.942 62.100 -1.108 0.000 1.009 82 T CB 1.570 70.078 68.868 -0.600 0.000 1.118 82 T HN 0.187 nan 8.240 nan 0.000 0.497 83 P HA 0.175 nan 4.420 nan 0.000 0.268 83 P C -0.186 176.911 177.300 -0.338 0.000 1.204 83 P CA -0.182 62.460 63.100 -0.762 0.000 0.768 83 P CB 0.264 31.869 31.700 -0.157 0.000 0.842 84 D N 4.176 124.497 120.400 -0.133 0.000 2.845 84 D HA 0.038 4.678 4.640 -0.000 0.000 0.235 84 D C -0.148 176.150 176.300 -0.002 0.000 1.158 84 D CA -0.055 53.929 54.000 -0.026 0.000 0.990 84 D CB -0.570 40.295 40.800 0.109 0.000 1.094 84 D HN 0.253 nan 8.370 nan 0.000 0.486 85 L N 0.556 121.758 121.223 -0.036 0.000 2.453 85 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 85 L C 0.591 177.383 176.870 -0.130 0.000 1.182 85 L CA 0.218 55.011 54.840 -0.077 0.000 0.858 85 L CB 0.617 42.617 42.059 -0.099 0.000 1.120 85 L HN 0.119 nan 8.230 nan 0.000 0.474 86 S N 1.498 117.110 115.700 -0.146 0.000 2.595 86 S HA 0.583 5.053 4.470 -0.000 0.000 0.281 86 S C -0.856 173.564 174.600 -0.300 0.000 1.117 86 S CA -0.607 57.499 58.200 -0.157 0.000 0.873 86 S CB 1.550 64.751 63.200 0.002 0.000 1.108 86 S HN 0.222 nan 8.310 nan 0.000 0.477 87 F N 2.519 122.472 119.950 0.006 0.000 2.390 87 F HA 0.310 4.836 4.527 -0.000 0.000 0.361 87 F C 0.742 176.623 175.800 0.135 0.000 1.124 87 F CA -0.487 57.511 58.000 -0.004 0.000 1.149 87 F CB 0.202 39.195 39.000 -0.012 0.000 1.160 87 F HN 0.621 nan 8.300 nan 0.000 0.501 88 Y N 1.398 121.811 120.300 0.188 0.000 2.497 88 Y HA -0.147 4.403 4.550 -0.000 0.000 0.292 88 Y C 1.709 177.704 175.900 0.159 0.000 1.137 88 Y CA 0.581 58.806 58.100 0.208 0.000 1.285 88 Y CB -0.657 37.906 38.460 0.173 0.000 0.991 88 Y HN 0.515 nan 8.280 nan 0.000 0.556 89 N N -0.363 118.504 118.700 0.279 0.000 2.235 89 N HA 0.226 4.966 4.740 -0.000 0.000 0.231 89 N C 0.082 175.701 175.510 0.182 0.000 1.177 89 N CA 0.161 53.325 53.050 0.190 0.000 0.874 89 N CB -0.147 38.418 38.487 0.129 0.000 1.097 89 N HN -0.010 nan 8.380 nan 0.000 0.518 90 A N 1.327 124.261 122.820 0.191 0.000 2.477 90 A HA 0.350 4.670 4.320 -0.000 0.000 0.246 90 A C 1.266 178.912 177.584 0.104 0.000 1.078 90 A CA -0.459 51.664 52.037 0.144 0.000 0.770 90 A CB -0.124 18.955 19.000 0.131 0.000 1.011 90 A HN 0.518 nan 8.150 nan 0.000 0.494 91 I N -0.944 119.679 120.570 0.088 0.000 4.018 91 I HA 0.606 4.776 4.170 -0.000 0.000 0.337 91 I C 0.522 176.652 176.117 0.021 0.000 1.327 91 I CA 0.352 61.683 61.300 0.051 0.000 1.100 91 I CB 0.142 38.172 38.000 0.050 0.000 1.025 91 I HN 0.525 nan 8.210 nan 0.000 0.396 92 A N 1.297 124.126 122.820 0.015 0.000 2.587 92 A HA 0.848 5.168 4.320 -0.000 0.000 0.293 92 A C -0.438 177.146 177.584 -0.000 0.000 1.087 92 A CA -0.333 51.703 52.037 -0.001 0.000 0.692 92 A CB 1.080 20.073 19.000 -0.011 0.000 1.291 92 A HN 0.302 nan 8.150 nan 0.000 0.407 93 A N 1.874 124.692 122.820 -0.004 0.000 2.488 93 A HA 0.587 4.906 4.320 -0.000 0.000 0.249 93 A C -2.263 175.329 177.584 0.013 0.000 1.083 93 A CA -0.775 51.264 52.037 0.003 0.000 0.768 93 A CB -0.866 18.131 19.000 -0.005 0.000 1.017 93 A HN 0.530 nan 8.150 nan 0.000 0.496 94 P HA 0.173 nan 4.420 nan 0.000 0.268 94 P C -0.403 176.923 177.300 0.043 0.000 1.205 94 P CA -0.072 63.051 63.100 0.038 0.000 0.771 94 P CB 0.555 32.347 31.700 0.154 0.000 0.858 95 E N 2.440 122.656 120.200 0.028 0.000 2.133 95 E HA 0.272 4.621 4.350 -0.000 0.000 0.274 95 E C -1.020 175.605 176.600 0.041 0.000 0.930 95 E CA -0.958 55.458 56.400 0.028 0.000 0.770 95 E CB 0.626 30.333 29.700 0.013 0.000 1.104 95 E HN 0.241 nan 8.360 nan 0.000 0.403 96 L N 5.490 126.739 121.223 0.044 0.000 2.367 96 L HA 0.132 4.472 4.340 -0.000 0.000 0.275 96 L C -0.004 176.883 176.870 0.028 0.000 1.129 96 L CA 0.547 55.413 54.840 0.043 0.000 0.839 96 L CB 0.682 42.769 42.059 0.047 0.000 1.133 96 L HN 0.787 nan 8.230 nan 0.000 0.453 97 L N 3.357 124.593 121.223 0.022 0.000 2.731 97 L HA 0.281 4.621 4.340 -0.000 0.000 0.240 97 L C 0.522 177.387 176.870 -0.010 0.000 1.120 97 L CA 0.033 54.883 54.840 0.016 0.000 0.913 97 L CB -0.106 41.978 42.059 0.041 0.000 1.213 97 L HN 0.750 nan 8.230 nan 0.000 0.515 98 S N -0.349 115.330 115.700 -0.035 0.000 2.638 98 S HA 0.755 5.225 4.470 -0.000 0.000 0.302 98 S C -0.028 174.552 174.600 -0.035 0.000 1.096 98 S CA -0.649 57.509 58.200 -0.069 0.000 0.953 98 S CB 2.106 65.207 63.200 -0.165 0.000 1.107 98 S HN 0.044 nan 8.310 nan 0.000 0.503 99 A N 0.861 123.659 122.820 -0.037 0.000 2.567 99 A HA 0.218 4.538 4.320 -0.000 0.000 0.240 99 A C 0.056 177.659 177.584 0.031 0.000 1.053 99 A CA 0.052 52.085 52.037 -0.007 0.000 0.755 99 A CB -0.579 18.410 19.000 -0.018 0.000 0.978 99 A HN 0.761 nan 8.150 nan 0.000 0.507 100 D N 2.111 122.542 120.400 0.052 0.000 2.558 100 D HA 0.308 4.948 4.640 -0.000 0.000 0.221 100 D C 0.139 176.480 176.300 0.069 0.000 1.143 100 D CA 0.430 54.493 54.000 0.105 0.000 1.010 100 D CB -0.392 40.456 40.800 0.081 0.000 1.068 100 D HN 0.504 nan 8.370 nan 0.000 0.511 101 R N 0.438 120.994 120.500 0.094 0.000 2.740 101 R HA 0.568 4.908 4.340 -0.000 0.000 0.273 101 R C -0.841 175.500 176.300 0.069 0.000 0.998 101 R CA -1.065 55.055 56.100 0.034 0.000 0.900 101 R CB 2.123 32.432 30.300 0.015 0.000 1.223 101 R HN 0.087 nan 8.270 nan 0.000 0.466 102 V N -1.409 118.503 119.914 -0.004 0.000 3.046 102 V HA 0.764 4.884 4.120 -0.000 0.000 0.316 102 V C -0.649 175.418 176.094 -0.045 0.000 1.104 102 V CA -0.781 61.518 62.300 -0.002 0.000 1.006 102 V CB 2.215 33.994 31.823 -0.074 0.000 1.058 102 V HN 0.398 nan 8.190 nan 0.000 0.440 103 V N 2.360 122.231 119.914 -0.071 0.000 2.444 103 V HA 0.502 4.622 4.120 -0.000 0.000 0.294 103 V C -0.220 175.795 176.094 -0.132 0.000 1.022 103 V CA -0.455 61.791 62.300 -0.091 0.000 0.850 103 V CB 1.743 33.521 31.823 -0.075 0.000 0.992 103 V HN 0.802 nan 8.190 nan 0.000 0.426 104 V N 4.314 124.154 119.914 -0.123 0.000 2.439 104 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 104 V C 0.465 176.496 176.094 -0.104 0.000 1.039 104 V CA -0.184 62.044 62.300 -0.119 0.000 0.913 104 V CB 1.809 33.568 31.823 -0.107 0.000 0.983 104 V HN 0.930 nan 8.190 nan 0.000 0.460 105 S N 3.611 119.250 115.700 -0.102 0.000 2.652 105 S HA 0.304 4.774 4.470 -0.000 0.000 0.270 105 S C 1.133 175.692 174.600 -0.069 0.000 1.243 105 S CA -0.865 57.285 58.200 -0.083 0.000 0.999 105 S CB 1.164 64.314 63.200 -0.083 0.000 0.973 105 S HN 0.707 nan 8.310 nan 0.000 0.544 106 K N 0.974 121.339 120.400 -0.059 0.000 2.211 106 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 106 K C 0.893 177.468 176.600 -0.041 0.000 1.047 106 K CA 1.582 57.840 56.287 -0.049 0.000 0.935 106 K CB -0.257 32.218 32.500 -0.042 0.000 0.728 106 K HN 0.664 nan 8.250 nan 0.000 0.452 107 D N -0.963 119.408 120.400 -0.048 0.000 2.328 107 D HA 0.021 4.660 4.640 -0.000 0.000 0.226 107 D C 0.969 177.232 176.300 -0.061 0.000 1.066 107 D CA 0.656 54.627 54.000 -0.047 0.000 0.861 107 D CB 0.176 40.947 40.800 -0.048 0.000 0.912 107 D HN 0.232 nan 8.370 nan 0.000 0.521 108 G N 0.289 109.052 108.800 -0.062 0.000 2.141 108 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 108 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 108 G C 0.272 175.075 174.900 -0.162 0.000 0.982 108 G CA 0.321 45.378 45.100 -0.071 0.000 0.662 108 G HN 0.796 nan 8.290 nan 0.000 0.527 109 S N -0.855 114.749 115.700 -0.160 0.000 2.565 109 S HA 0.740 5.210 4.470 -0.000 0.000 0.274 109 S C 0.008 174.425 174.600 -0.305 0.000 1.309 109 S CA -0.311 57.750 58.200 -0.232 0.000 1.043 109 S CB 2.743 65.843 63.200 -0.166 0.000 0.939 109 S HN 1.053 nan 8.310 nan 0.000 0.504 110 V N 3.600 123.183 119.914 -0.552 0.000 2.540 110 V HA 0.514 4.634 4.120 -0.000 0.000 0.302 110 V C -0.285 175.379 176.094 -0.717 0.000 1.035 110 V CA -0.743 61.120 62.300 -0.727 0.000 0.873 110 V CB 1.343 32.444 31.823 -1.204 0.000 0.992 110 V HN 0.914 nan 8.190 nan 0.000 0.428 111 I N 4.661 124.992 120.570 -0.400 0.000 2.465 111 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 111 I C -1.511 174.598 176.117 -0.012 0.000 1.014 111 I CA -0.773 60.419 61.300 -0.180 0.000 1.093 111 I CB 1.946 39.885 38.000 -0.101 0.000 1.267 111 I HN 0.596 nan 8.210 nan 0.000 0.431 112 Y N 6.620 126.900 120.300 -0.033 0.000 2.331 112 Y HA 0.544 5.094 4.550 -0.000 0.000 0.326 112 Y C -1.280 174.641 175.900 0.034 0.000 1.020 112 Y CA -1.308 56.827 58.100 0.059 0.000 1.136 112 Y CB 1.693 40.318 38.460 0.275 0.000 1.157 112 Y HN 0.198 nan 8.280 nan 0.000 0.444 113 V N 9.010 128.831 119.914 -0.155 0.000 2.315 113 V HA 0.323 4.442 4.120 -0.000 0.000 0.265 113 V C -2.353 173.503 176.094 -0.397 0.000 1.019 113 V CA -1.456 60.679 62.300 -0.274 0.000 0.824 113 V CB 0.795 32.491 31.823 -0.211 0.000 1.072 113 V HN 0.620 nan 8.190 nan 0.000 0.448 114 P HA 0.193 nan 4.420 nan 0.000 0.276 114 P C -0.204 176.994 177.300 -0.169 0.000 1.235 114 P CA 0.281 63.175 63.100 -0.344 0.000 0.772 114 P CB 1.466 32.940 31.700 -0.378 0.000 0.871 115 S N 2.906 118.506 115.700 -0.165 0.000 2.457 115 S HA 0.324 4.794 4.470 -0.000 0.000 0.289 115 S C -0.606 174.050 174.600 0.093 0.000 1.163 115 S CA -0.374 57.836 58.200 0.017 0.000 1.078 115 S CB 0.057 63.209 63.200 -0.079 0.000 0.987 115 S HN 0.366 nan 8.310 nan 0.000 0.482 116 Q N 2.500 122.398 119.800 0.165 0.000 2.359 116 Q HA 0.397 4.737 4.340 -0.000 0.000 0.274 116 Q C -0.983 175.061 176.000 0.072 0.000 1.074 116 Q CA -0.718 55.154 55.803 0.115 0.000 0.810 116 Q CB 2.354 31.190 28.738 0.163 0.000 1.342 116 Q HN 0.660 nan 8.270 nan 0.000 0.427 117 R N 1.678 122.195 120.500 0.028 0.000 2.254 117 R HA 0.528 4.868 4.340 -0.000 0.000 0.318 117 R C -1.305 174.956 176.300 -0.065 0.000 1.031 117 R CA -0.177 55.916 56.100 -0.011 0.000 0.905 117 R CB 0.640 30.936 30.300 -0.007 0.000 1.050 117 R HN 0.403 nan 8.270 nan 0.000 0.456 118 V N 4.828 124.675 119.914 -0.111 0.000 2.709 118 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 118 V C -0.382 175.687 176.094 -0.042 0.000 1.062 118 V CA -0.953 61.232 62.300 -0.191 0.000 0.901 118 V CB 1.841 33.322 31.823 -0.569 0.000 1.003 118 V HN 0.746 nan 8.190 nan 0.000 0.425 119 R N 3.381 123.867 120.500 -0.024 0.000 2.562 119 R HA 0.804 5.144 4.340 -0.000 0.000 0.298 119 R C -1.677 174.666 176.300 0.073 0.000 0.961 119 R CA -0.357 55.698 56.100 -0.075 0.000 0.881 119 R CB 1.636 31.887 30.300 -0.081 0.000 1.159 119 R HN 0.720 nan 8.270 nan 0.000 0.450 120 F N -1.204 118.718 119.950 -0.047 0.000 2.686 120 F HA 0.411 4.938 4.527 -0.000 0.000 0.311 120 F C -0.815 174.982 175.800 -0.005 0.000 1.128 120 F CA -1.123 56.865 58.000 -0.020 0.000 0.946 120 F CB 1.213 40.205 39.000 -0.014 0.000 1.336 120 F HN 0.171 nan 8.300 nan 0.000 0.457 121 T N 1.721 116.371 114.554 0.160 0.000 2.851 121 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 121 T C -0.886 173.900 174.700 0.143 0.000 0.977 121 T CA 0.062 62.211 62.100 0.082 0.000 1.126 121 T CB 0.433 69.353 68.868 0.087 0.000 0.916 121 T HN 0.823 nan 8.240 nan 0.000 0.529 122 c N 4.272 122.902 118.600 0.050 0.000 2.782 122 c HA 0.380 4.950 4.570 -0.000 0.000 0.328 122 c C -0.717 173.383 174.090 0.016 0.000 1.145 122 c CA -1.098 55.271 56.329 0.066 0.000 1.358 122 c CB 1.348 43.907 42.510 0.083 0.000 1.841 122 c HN 0.889 nan 8.230 nan 0.000 0.477 123 D N 3.751 124.154 120.400 0.004 0.000 2.346 123 D HA 0.187 4.827 4.640 -0.000 0.000 0.260 123 D C 0.501 176.775 176.300 -0.043 0.000 1.252 123 D CA 0.329 54.319 54.000 -0.017 0.000 0.895 123 D CB 0.543 41.332 40.800 -0.019 0.000 1.097 123 D HN 0.651 nan 8.370 nan 0.000 0.489 124 L N 5.032 126.229 121.223 -0.043 0.000 2.818 124 L HA 0.215 4.555 4.340 -0.000 0.000 0.243 124 L C 2.170 178.997 176.870 -0.073 0.000 1.185 124 L CA -0.313 54.481 54.840 -0.076 0.000 0.988 124 L CB 0.078 42.112 42.059 -0.041 0.000 1.292 124 L HN 0.487 nan 8.230 nan 0.000 0.519 125 I N 0.689 121.227 120.570 -0.054 0.000 2.300 125 I HA -0.325 3.845 4.170 -0.000 0.000 0.252 125 I C 1.363 177.445 176.117 -0.058 0.000 1.119 125 I CA 1.567 62.840 61.300 -0.044 0.000 1.384 125 I CB 0.225 38.204 38.000 -0.034 0.000 1.062 125 I HN 0.433 nan 8.210 nan 0.000 0.426 126 N N -0.317 118.332 118.700 -0.085 0.000 2.251 126 N HA 0.053 4.792 4.740 -0.000 0.000 0.217 126 N C 1.270 176.698 175.510 -0.137 0.000 1.124 126 N CA 0.166 53.160 53.050 -0.093 0.000 0.843 126 N CB 0.760 39.194 38.487 -0.089 0.000 1.024 126 N HN 0.219 nan 8.380 nan 0.000 0.501 127 V N 0.326 120.140 119.914 -0.166 0.000 2.759 127 V HA -0.131 3.989 4.120 -0.000 0.000 0.256 127 V C 0.723 176.747 176.094 -0.116 0.000 1.080 127 V CA 1.568 63.719 62.300 -0.248 0.000 1.101 127 V CB -0.039 31.631 31.823 -0.255 0.000 0.698 127 V HN 0.088 nan 8.190 nan 0.000 0.477 128 D N 0.261 120.629 120.400 -0.054 0.000 2.738 128 D HA 0.176 4.816 4.640 -0.000 0.000 0.246 128 D C 0.379 176.668 176.300 -0.018 0.000 1.270 128 D CA 0.426 54.419 54.000 -0.012 0.000 0.833 128 D CB -0.084 40.721 40.800 0.007 0.000 1.040 128 D HN 0.651 nan 8.370 nan 0.000 0.487 129 T N -4.309 110.223 114.554 -0.036 0.000 2.887 129 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 129 T C 1.176 175.860 174.700 -0.026 0.000 1.087 129 T CA -0.699 61.384 62.100 -0.028 0.000 1.009 129 T CB 2.014 70.861 68.868 -0.035 0.000 1.203 129 T HN -0.066 nan 8.240 nan 0.000 0.518 130 E N 0.738 120.928 120.200 -0.017 0.000 2.038 130 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 130 E C -0.550 176.040 176.600 -0.018 0.000 1.000 130 E CA 1.608 58.002 56.400 -0.011 0.000 0.803 130 E CB -0.861 28.835 29.700 -0.006 0.000 0.750 130 E HN 0.641 nan 8.360 nan 0.000 0.448 131 P HA 0.029 nan 4.420 nan 0.000 0.226 131 P C 0.818 178.083 177.300 -0.058 0.000 1.153 131 P CA 1.331 64.410 63.100 -0.034 0.000 0.777 131 P CB -0.073 31.606 31.700 -0.035 0.000 0.794 132 G N 0.342 109.092 108.800 -0.084 0.000 2.698 132 G HA2 0.016 3.976 3.960 -0.000 0.000 0.233 132 G HA3 0.016 3.976 3.960 -0.000 0.000 0.233 132 G C -0.346 174.424 174.900 -0.216 0.000 1.352 132 G CA -0.331 44.671 45.100 -0.163 0.000 0.879 132 G HN 0.535 nan 8.290 nan 0.000 0.567 133 A N -0.904 121.684 122.820 -0.387 0.000 2.312 133 A HA 0.834 5.154 4.320 -0.000 0.000 0.326 133 A C 0.320 177.758 177.584 -0.243 0.000 1.172 133 A CA 0.628 52.460 52.037 -0.342 0.000 0.821 133 A CB 1.358 20.080 19.000 -0.463 0.000 1.166 133 A HN 1.447 nan 8.150 nan 0.000 0.493 134 T N 1.730 116.186 114.554 -0.163 0.000 2.758 134 T HA 0.494 4.844 4.350 -0.000 0.000 0.285 134 T C -0.479 174.104 174.700 -0.196 0.000 0.981 134 T CA -0.072 61.931 62.100 -0.162 0.000 0.965 134 T CB 0.109 68.911 68.868 -0.110 0.000 0.927 134 T HN 0.710 nan 8.240 nan 0.000 0.448 135 c N 3.362 121.722 118.600 -0.400 0.000 2.719 135 c HA 0.771 5.341 4.570 -0.000 0.000 0.327 135 c C 0.110 173.943 174.090 -0.429 0.000 1.238 135 c CA -1.140 54.964 56.329 -0.377 0.000 1.727 135 c CB 1.505 43.767 42.510 -0.413 0.000 2.256 135 c HN 0.844 nan 8.230 nan 0.000 0.489 136 R N 0.868 121.217 120.500 -0.252 0.000 2.673 136 R HA 0.771 5.111 4.340 -0.000 0.000 0.281 136 R C -1.696 174.378 176.300 -0.377 0.000 0.991 136 R CA -0.503 55.461 56.100 -0.226 0.000 0.896 136 R CB 1.723 31.952 30.300 -0.118 0.000 1.201 136 R HN 0.613 nan 8.270 nan 0.000 0.457 137 I N 1.940 122.323 120.570 -0.311 0.000 2.468 137 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 137 I C -0.633 175.375 176.117 -0.182 0.000 1.039 137 I CA -0.658 60.423 61.300 -0.366 0.000 1.074 137 I CB 2.131 39.915 38.000 -0.361 0.000 1.228 137 I HN 0.341 nan 8.210 nan 0.000 0.436 138 K N 6.190 126.534 120.400 -0.093 0.000 2.235 138 K HA 0.730 5.050 4.320 -0.000 0.000 0.266 138 K C -1.516 174.948 176.600 -0.226 0.000 0.980 138 K CA -0.457 55.775 56.287 -0.091 0.000 0.849 138 K CB 1.634 34.166 32.500 0.052 0.000 1.098 138 K HN 0.398 nan 8.250 nan 0.000 0.445 139 V N 2.631 122.335 119.914 -0.350 0.000 2.638 139 V HA 0.805 4.925 4.120 -0.000 0.000 0.306 139 V C 0.032 175.834 176.094 -0.487 0.000 1.052 139 V CA -0.606 61.418 62.300 -0.460 0.000 0.885 139 V CB 1.681 33.375 31.823 -0.214 0.000 0.999 139 V HN 1.009 nan 8.190 nan 0.000 0.424 140 G N 1.563 110.005 108.800 -0.597 0.000 2.506 140 G HA2 0.485 4.445 3.960 -0.000 0.000 0.292 140 G HA3 0.485 4.445 3.960 -0.000 0.000 0.292 140 G C -1.030 173.857 174.900 -0.021 0.000 1.425 140 G CA -0.210 44.743 45.100 -0.246 0.000 0.788 140 G HN 0.759 nan 8.290 nan 0.000 0.490 141 S N -0.347 115.331 115.700 -0.035 0.000 2.549 141 S HA 0.134 4.604 4.470 -0.000 0.000 0.279 141 S C 1.005 175.748 174.600 0.238 0.000 1.321 141 S CA -0.146 57.970 58.200 -0.141 0.000 1.054 141 S CB 0.290 63.032 63.200 -0.764 0.000 0.899 141 S HN 0.595 nan 8.310 nan 0.000 0.497 142 W N 3.703 125.008 121.300 0.009 0.000 2.436 142 W HA -0.074 4.586 4.660 -0.000 0.000 0.284 142 W C 1.326 177.763 176.519 -0.137 0.000 1.225 142 W CA 1.474 58.775 57.345 -0.074 0.000 1.271 142 W CB -0.058 29.359 29.460 -0.073 0.000 1.114 142 W HN 0.920 nan 8.180 nan 0.000 0.559 143 T N -4.270 110.316 114.554 0.053 0.000 3.087 143 T HA 0.157 4.507 4.350 -0.000 0.000 0.283 143 T C -0.752 173.889 174.700 -0.100 0.000 0.956 143 T CA -0.234 61.834 62.100 -0.054 0.000 0.894 143 T CB -0.393 68.404 68.868 -0.119 0.000 1.160 143 T HN -0.045 nan 8.240 nan 0.000 0.532 144 H N 3.316 122.482 119.070 0.160 0.000 2.638 144 H HA 0.507 5.063 4.556 -0.000 0.000 0.303 144 H C -0.351 174.895 175.328 -0.136 0.000 1.034 144 H CA -0.946 55.124 56.048 0.037 0.000 1.225 144 H CB 0.730 30.523 29.762 0.053 0.000 1.394 144 H HN 0.429 nan 8.280 nan 0.000 0.477 145 D N 0.675 120.874 120.400 -0.335 0.000 2.393 145 D HA -0.094 4.546 4.640 -0.000 0.000 0.246 145 D C 1.098 177.251 176.300 -0.244 0.000 1.275 145 D CA -0.643 52.870 54.000 -0.810 0.000 0.979 145 D CB 0.577 40.883 40.800 -0.823 0.000 1.101 145 D HN 0.682 nan 8.370 nan 0.000 0.505 146 N N -1.044 117.534 118.700 -0.203 0.000 2.550 146 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 146 N C 0.902 176.413 175.510 0.001 0.000 1.110 146 N CA 0.241 53.285 53.050 -0.010 0.000 0.912 146 N CB -0.035 38.462 38.487 0.016 0.000 0.968 146 N HN 0.293 nan 8.380 nan 0.000 0.448 147 K N -0.316 120.063 120.400 -0.035 0.000 2.366 147 K HA 0.009 4.329 4.320 -0.000 0.000 0.198 147 K C 1.535 178.137 176.600 0.004 0.000 1.044 147 K CA 0.892 57.169 56.287 -0.017 0.000 0.973 147 K CB 0.161 32.642 32.500 -0.031 0.000 0.767 147 K HN 0.417 nan 8.250 nan 0.000 0.475 148 Q N -1.299 118.525 119.800 0.040 0.000 2.431 148 Q HA 0.140 4.480 4.340 -0.000 0.000 0.244 148 Q C -0.578 175.482 176.000 0.099 0.000 0.880 148 Q CA 0.036 55.876 55.803 0.062 0.000 0.954 148 Q CB 0.728 29.535 28.738 0.116 0.000 1.105 148 Q HN 0.075 nan 8.270 nan 0.000 0.558 149 F N 0.960 120.895 119.950 -0.025 0.000 2.716 149 F HA 0.590 5.117 4.527 -0.000 0.000 0.354 149 F C -1.439 174.373 175.800 0.020 0.000 1.168 149 F CA -1.142 56.855 58.000 -0.005 0.000 1.045 149 F CB 1.016 40.062 39.000 0.077 0.000 1.311 149 F HN -0.167 nan 8.300 nan 0.000 0.477 150 A N 7.302 130.106 122.820 -0.027 0.000 2.249 150 A HA 0.638 4.958 4.320 -0.000 0.000 0.314 150 A C -0.985 176.580 177.584 -0.032 0.000 1.290 150 A CA -0.607 51.444 52.037 0.024 0.000 0.893 150 A CB 0.414 19.407 19.000 -0.012 0.000 1.165 150 A HN 0.793 nan 8.150 nan 0.000 0.530 151 L N 3.671 124.961 121.223 0.113 0.000 2.331 151 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 151 L C -0.030 176.879 176.870 0.066 0.000 1.106 151 L CA -0.083 54.821 54.840 0.106 0.000 0.824 151 L CB 0.668 42.855 42.059 0.214 0.000 1.142 151 L HN 0.768 nan 8.230 nan 0.000 0.443 152 I N -0.070 120.523 120.570 0.038 0.000 3.042 152 I HA 0.828 4.998 4.170 -0.000 0.000 0.310 152 I C -0.487 175.654 176.117 0.040 0.000 1.117 152 I CA -0.407 60.915 61.300 0.036 0.000 1.003 152 I CB 2.543 40.552 38.000 0.014 0.000 1.228 152 I HN 0.431 nan 8.210 nan 0.000 0.443 153 T N 1.170 115.748 114.554 0.041 0.000 2.762 153 T HA 0.611 4.961 4.350 -0.000 0.000 0.301 153 T C -0.268 174.452 174.700 0.034 0.000 1.299 153 T CA -0.094 62.031 62.100 0.041 0.000 1.005 153 T CB 1.353 70.267 68.868 0.076 0.000 1.377 153 T HN 1.197 nan 8.240 nan 0.000 0.504 154 G N 1.327 110.145 108.800 0.031 0.000 2.554 154 G HA2 0.342 4.302 3.960 -0.000 0.000 0.238 154 G HA3 0.342 4.302 3.960 -0.000 0.000 0.238 154 G C 0.598 175.516 174.900 0.030 0.000 1.259 154 G CA -0.175 44.941 45.100 0.026 0.000 0.843 154 G HN 0.812 nan 8.290 nan 0.000 0.582 155 E N 1.141 121.354 120.200 0.022 0.000 4.034 155 E HA -0.026 4.324 4.350 -0.000 0.000 0.567 155 E C 0.466 177.080 176.600 0.023 0.000 0.339 155 E CA 0.253 56.666 56.400 0.022 0.000 3.626 155 E CB 0.292 30.002 29.700 0.015 0.000 2.218 155 E HN 0.609 nan 8.360 nan 0.000 0.331 156 E N -0.058 120.152 120.200 0.018 0.000 2.585 156 E HA 0.160 4.509 4.350 -0.000 0.000 0.206 156 E C 0.615 177.222 176.600 0.011 0.000 1.007 156 E CA -0.174 56.235 56.400 0.016 0.000 1.028 156 E CB 0.868 30.577 29.700 0.014 0.000 1.087 156 E HN 0.499 nan 8.360 nan 0.000 0.455 157 G N 0.168 108.974 108.800 0.010 0.000 2.797 157 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.211 157 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.211 157 G C 1.415 176.317 174.900 0.004 0.000 1.236 157 G CA 0.359 45.462 45.100 0.006 0.000 0.833 157 G HN 0.172 nan 8.290 nan 0.000 0.624 158 V N -0.086 119.831 119.914 0.006 0.000 2.970 158 V HA 0.167 4.287 4.120 -0.000 0.000 0.260 158 V C 0.985 177.083 176.094 0.007 0.000 1.100 158 V CA 0.010 62.313 62.300 0.005 0.000 1.122 158 V CB -0.615 31.213 31.823 0.009 0.000 0.721 158 V HN -0.008 nan 8.190 nan 0.000 0.483 159 V N 3.352 123.275 119.914 0.015 0.000 2.387 159 V HA 0.248 4.368 4.120 -0.000 0.000 0.260 159 V C 0.247 176.347 176.094 0.010 0.000 1.054 159 V CA 0.330 62.646 62.300 0.026 0.000 0.967 159 V CB -0.292 31.557 31.823 0.043 0.000 1.036 159 V HN 0.731 nan 8.190 nan 0.000 0.481 160 N N 5.003 123.700 118.700 -0.005 0.000 2.675 160 N HA 0.331 5.071 4.740 -0.000 0.000 0.254 160 N C 0.821 176.307 175.510 -0.040 0.000 1.224 160 N CA -0.459 52.572 53.050 -0.033 0.000 0.777 160 N CB 0.901 39.347 38.487 -0.068 0.000 1.256 160 N HN 0.548 nan 8.380 nan 0.000 0.531 161 I N 1.147 121.718 120.570 0.001 0.000 2.493 161 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 161 I C 2.005 178.106 176.117 -0.027 0.000 1.160 161 I CA 1.066 62.379 61.300 0.021 0.000 1.445 161 I CB -0.011 38.018 38.000 0.049 0.000 1.086 161 I HN 0.451 nan 8.210 nan 0.000 0.433 162 A N -0.147 122.643 122.820 -0.051 0.000 2.275 162 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 162 A C 2.111 179.669 177.584 -0.043 0.000 1.201 162 A CA 0.042 52.052 52.037 -0.044 0.000 0.843 162 A CB -0.440 18.520 19.000 -0.068 0.000 0.873 162 A HN 0.396 nan 8.150 nan 0.000 0.492 163 E N -0.708 119.399 120.200 -0.155 0.000 2.130 163 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 163 E C 0.568 176.985 176.600 -0.305 0.000 0.998 163 E CA 1.555 57.773 56.400 -0.304 0.000 0.806 163 E CB -0.123 29.253 29.700 -0.540 0.000 0.738 163 E HN 0.745 nan 8.360 nan 0.000 0.459 164 Y N -1.381 118.876 120.300 -0.071 0.000 2.458 164 Y HA 0.171 4.721 4.550 -0.000 0.000 0.256 164 Y C 0.087 175.929 175.900 -0.096 0.000 1.159 164 Y CA -0.733 57.289 58.100 -0.130 0.000 1.261 164 Y CB -0.091 38.184 38.460 -0.309 0.000 1.119 164 Y HN -0.026 nan 8.280 nan 0.000 0.524 165 F N 2.270 122.198 119.950 -0.037 0.000 2.608 165 F HA 0.176 4.703 4.527 -0.000 0.000 0.380 165 F C -0.004 175.782 175.800 -0.023 0.000 1.083 165 F CA 0.141 58.106 58.000 -0.058 0.000 1.266 165 F CB 0.333 39.290 39.000 -0.072 0.000 1.076 165 F HN 0.091 nan 8.300 nan 0.000 0.574 166 D N 3.731 123.711 120.400 -0.700 0.000 2.970 166 D HA 0.418 5.058 4.640 -0.000 0.000 0.230 166 D C -1.716 174.183 176.300 -0.668 0.000 1.276 166 D CA -0.356 53.362 54.000 -0.471 0.000 0.910 166 D CB 1.638 42.310 40.800 -0.212 0.000 1.590 166 D HN 0.500 nan 8.370 nan 0.000 0.551 167 S N 3.301 118.775 115.700 -0.377 0.000 2.566 167 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 167 S C -2.322 172.253 174.600 -0.041 0.000 1.157 167 S CA -1.141 56.941 58.200 -0.196 0.000 0.938 167 S CB 1.870 65.040 63.200 -0.049 0.000 1.087 167 S HN 0.339 nan 8.310 nan 0.000 0.474 168 P HA 0.155 nan 4.420 nan 0.000 0.241 168 P C 0.568 177.805 177.300 -0.104 0.000 1.191 168 P CA 0.511 63.574 63.100 -0.062 0.000 0.771 168 P CB 0.258 31.916 31.700 -0.070 0.000 0.929 169 K N -1.643 118.645 120.400 -0.187 0.000 2.399 169 K HA 0.191 4.511 4.320 -0.000 0.000 0.196 169 K C -0.130 176.111 176.600 -0.597 0.000 1.117 169 K CA 0.315 56.323 56.287 -0.466 0.000 0.965 169 K CB 0.578 32.635 32.500 -0.739 0.000 0.983 169 K HN 0.061 nan 8.250 nan 0.000 0.531 170 F N 0.948 121.015 119.950 0.195 0.000 2.551 170 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 170 F C -0.338 175.653 175.800 0.319 0.000 1.089 170 F CA -1.401 56.776 58.000 0.296 0.000 0.915 170 F CB 1.306 40.558 39.000 0.421 0.000 1.186 170 F HN -0.255 nan 8.300 nan 0.000 0.456 171 D N 2.474 123.137 120.400 0.440 0.000 2.280 171 D HA 0.242 4.882 4.640 -0.000 0.000 0.243 171 D C -0.668 175.755 176.300 0.205 0.000 1.129 171 D CA -0.280 53.892 54.000 0.286 0.000 0.848 171 D CB 1.972 42.880 40.800 0.179 0.000 1.107 171 D HN 0.304 nan 8.370 nan 0.000 0.471 172 L N 3.980 125.170 121.223 -0.055 0.000 2.325 172 L HA 0.137 4.477 4.340 -0.000 0.000 0.284 172 L C 0.709 177.523 176.870 -0.094 0.000 1.089 172 L CA 0.163 54.819 54.840 -0.305 0.000 0.836 172 L CB 0.317 41.742 42.059 -1.056 0.000 1.184 172 L HN 0.425 nan 8.230 nan 0.000 0.444 173 L N 3.132 124.361 121.223 0.010 0.000 2.307 173 L HA 0.220 4.560 4.340 -0.000 0.000 0.211 173 L C 0.522 177.398 176.870 0.009 0.000 1.099 173 L CA 0.651 55.503 54.840 0.021 0.000 0.816 173 L CB -0.290 41.793 42.059 0.039 0.000 0.952 173 L HN 0.832 nan 8.230 nan 0.000 0.455 174 S N -1.093 114.617 115.700 0.018 0.000 2.675 174 S HA 0.672 5.142 4.470 -0.000 0.000 0.297 174 S C -1.249 173.386 174.600 0.060 0.000 1.035 174 S CA -0.414 57.798 58.200 0.021 0.000 0.852 174 S CB 1.365 64.580 63.200 0.025 0.000 1.051 174 S HN 0.119 nan 8.310 nan 0.000 0.451 175 A N 1.920 124.764 122.820 0.040 0.000 2.427 175 A HA 0.971 5.290 4.320 -0.000 0.000 0.298 175 A C -0.091 177.523 177.584 0.050 0.000 1.036 175 A CA -0.206 51.874 52.037 0.072 0.000 0.701 175 A CB 1.501 20.513 19.000 0.020 0.000 1.250 175 A HN 2.124 nan 8.150 nan 0.000 0.412 176 T N -0.519 114.072 114.554 0.061 0.000 2.865 176 T HA 0.793 5.143 4.350 -0.000 0.000 0.294 176 T C -0.730 173.999 174.700 0.048 0.000 1.119 176 T CA -0.629 61.500 62.100 0.047 0.000 1.007 176 T CB 1.680 70.570 68.868 0.036 0.000 1.225 176 T HN 1.159 nan 8.240 nan 0.000 0.515 177 Q N -0.051 119.782 119.800 0.055 0.000 2.451 177 Q HA 0.779 5.118 4.340 -0.000 0.000 0.281 177 Q C -1.369 174.666 176.000 0.059 0.000 1.099 177 Q CA -1.057 54.782 55.803 0.059 0.000 0.806 177 Q CB 2.213 31.019 28.738 0.113 0.000 1.419 177 Q HN 0.674 nan 8.270 nan 0.000 0.427 178 S N 1.352 117.085 115.700 0.056 0.000 2.614 178 S HA 0.399 4.868 4.470 -0.000 0.000 0.275 178 S C -1.574 173.067 174.600 0.068 0.000 1.161 178 S CA -0.719 57.514 58.200 0.055 0.000 0.969 178 S CB 1.336 64.559 63.200 0.038 0.000 1.059 178 S HN 0.632 nan 8.310 nan 0.000 0.482 179 L N 4.958 126.227 121.223 0.075 0.000 2.380 179 L HA 0.633 4.973 4.340 -0.000 0.000 0.273 179 L C 0.035 176.951 176.870 0.077 0.000 1.138 179 L CA 0.627 55.519 54.840 0.087 0.000 0.832 179 L CB 0.622 42.732 42.059 0.086 0.000 1.124 179 L HN 0.789 nan 8.230 nan 0.000 0.454 180 N N 3.176 121.931 118.700 0.092 0.000 2.697 180 N HA 0.597 5.337 4.740 -0.000 0.000 0.272 180 N C -1.623 173.953 175.510 0.110 0.000 1.381 180 N CA -0.777 52.325 53.050 0.086 0.000 0.797 180 N CB 1.846 40.382 38.487 0.082 0.000 1.523 180 N HN 0.607 nan 8.380 nan 0.000 0.518 181 R N 0.723 121.277 120.500 0.089 0.000 2.510 181 R HA 0.392 4.731 4.340 -0.000 0.000 0.287 181 R C -1.555 174.770 176.300 0.042 0.000 1.084 181 R CA -0.615 55.542 56.100 0.095 0.000 0.934 181 R CB 1.112 31.453 30.300 0.068 0.000 1.201 181 R HN 0.593 nan 8.270 nan 0.000 0.431 182 K N 2.697 123.116 120.400 0.032 0.000 2.422 182 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 182 K C -1.434 175.011 176.600 -0.257 0.000 0.933 182 K CA -0.962 55.216 56.287 -0.181 0.000 0.798 182 K CB 1.578 33.862 32.500 -0.360 0.000 1.238 182 K HN 0.427 nan 8.250 nan 0.000 0.428 183 K N 2.934 123.156 120.400 -0.297 0.000 2.183 183 K HA 0.231 4.551 4.320 -0.000 0.000 0.274 183 K C -1.551 174.783 176.600 -0.442 0.000 1.009 183 K CA -0.305 55.853 56.287 -0.215 0.000 0.888 183 K CB 0.599 33.043 32.500 -0.093 0.000 1.078 183 K HN 0.392 nan 8.250 nan 0.000 0.459 184 Y N 1.621 121.897 120.300 -0.040 0.000 2.420 184 Y HA 0.122 4.672 4.550 -0.000 0.000 0.334 184 Y C 1.611 177.457 175.900 -0.090 0.000 1.094 184 Y CA -0.251 57.778 58.100 -0.119 0.000 1.126 184 Y CB 2.102 40.401 38.460 -0.269 0.000 1.217 184 Y HN 0.871 nan 8.280 nan 0.000 0.462 185 S N -0.827 114.911 115.700 0.063 0.000 2.419 185 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 185 S C 1.717 176.320 174.600 0.006 0.000 1.016 185 S CA 1.205 59.415 58.200 0.017 0.000 0.974 185 S CB -1.148 62.058 63.200 0.009 0.000 0.786 185 S HN 0.890 nan 8.310 nan 0.000 0.492 186 C N 0.249 119.545 119.300 -0.007 0.000 2.456 186 C HA 0.455 4.915 4.460 -0.000 0.000 0.279 186 C C 1.036 176.013 174.990 -0.022 0.000 1.427 186 C CA -1.276 57.720 59.018 -0.036 0.000 1.778 186 C CB -2.108 25.575 27.740 -0.095 0.000 1.842 186 C HN 0.627 nan 8.230 nan 0.000 0.531 187 C N 0.013 119.318 119.300 0.009 0.000 2.888 187 C HA 0.400 4.860 4.460 -0.000 0.000 0.308 187 C C 1.239 176.270 174.990 0.069 0.000 1.213 187 C CA -0.447 58.594 59.018 0.038 0.000 1.461 187 C CB 1.662 29.429 27.740 0.045 0.000 1.934 187 C HN 0.493 nan 8.230 nan 0.000 0.474 188 E N 0.721 120.956 120.200 0.058 0.000 2.028 188 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 188 E C 0.721 177.344 176.600 0.038 0.000 0.988 188 E CA 1.211 57.632 56.400 0.036 0.000 0.799 188 E CB 0.156 29.866 29.700 0.017 0.000 0.755 188 E HN 0.589 nan 8.360 nan 0.000 0.447 189 N N -0.245 118.483 118.700 0.047 0.000 2.538 189 N HA 0.267 5.007 4.740 -0.000 0.000 0.292 189 N C -0.190 175.338 175.510 0.031 0.000 1.262 189 N CA -0.142 52.901 53.050 -0.010 0.000 0.976 189 N CB 0.715 39.142 38.487 -0.101 0.000 1.161 189 N HN -0.063 nan 8.380 nan 0.000 0.598 190 M N 0.740 120.316 119.600 -0.040 0.000 2.367 190 M HA 0.329 4.808 4.480 -0.000 0.000 0.339 190 M C -1.170 175.095 176.300 -0.059 0.000 1.177 190 M CA -0.440 54.880 55.300 0.034 0.000 1.068 190 M CB 0.860 33.467 32.600 0.012 0.000 1.602 190 M HN 0.347 nan 8.290 nan 0.000 0.457 191 Y N 0.341 120.712 120.300 0.119 0.000 2.364 191 Y HA 0.279 4.829 4.550 -0.000 0.000 0.340 191 Y C -0.060 175.966 175.900 0.210 0.000 0.975 191 Y CA -0.939 57.270 58.100 0.183 0.000 1.089 191 Y CB 1.058 39.664 38.460 0.243 0.000 1.192 191 Y HN 0.558 nan 8.280 nan 0.000 0.454 192 D N 3.062 123.648 120.400 0.310 0.000 2.372 192 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 192 D C -0.427 176.065 176.300 0.320 0.000 1.121 192 D CA 0.501 54.666 54.000 0.275 0.000 0.898 192 D CB 0.663 41.620 40.800 0.262 0.000 1.202 192 D HN 0.667 nan 8.370 nan 0.000 0.428 193 D N 0.176 120.721 120.400 0.242 0.000 2.661 193 D HA 0.278 4.918 4.640 -0.000 0.000 0.228 193 D C -1.027 175.342 176.300 0.114 0.000 1.210 193 D CA -0.590 53.501 54.000 0.151 0.000 0.826 193 D CB 1.388 42.291 40.800 0.171 0.000 1.542 193 D HN 0.122 nan 8.370 nan 0.000 0.447 194 I N 0.744 121.360 120.570 0.077 0.000 2.412 194 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 194 I C 0.078 176.191 176.117 -0.006 0.000 0.987 194 I CA -0.577 60.779 61.300 0.092 0.000 1.180 194 I CB 1.604 39.740 38.000 0.228 0.000 1.340 194 I HN 0.556 nan 8.210 nan 0.000 0.455 195 E N 6.391 126.589 120.200 -0.004 0.000 2.158 195 E HA 0.535 4.885 4.350 -0.000 0.000 0.271 195 E C -1.321 175.237 176.600 -0.070 0.000 0.911 195 E CA -0.608 55.762 56.400 -0.050 0.000 0.767 195 E CB 1.574 31.268 29.700 -0.010 0.000 1.120 195 E HN 0.472 nan 8.360 nan 0.000 0.405 196 I N 3.870 124.358 120.570 -0.136 0.000 2.321 196 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 196 I C -0.335 175.775 176.117 -0.012 0.000 0.998 196 I CA -0.350 60.893 61.300 -0.095 0.000 1.227 196 I CB 1.860 39.739 38.000 -0.203 0.000 1.368 196 I HN 0.461 nan 8.210 nan 0.000 0.466 197 T N 7.028 121.599 114.554 0.028 0.000 2.779 197 T HA 0.639 4.989 4.350 -0.000 0.000 0.280 197 T C -0.586 174.185 174.700 0.118 0.000 0.987 197 T CA -0.411 61.697 62.100 0.014 0.000 0.966 197 T CB 0.684 69.544 68.868 -0.013 0.000 0.933 197 T HN 0.392 nan 8.240 nan 0.000 0.442 198 F N 0.524 120.467 119.950 -0.012 0.000 2.613 198 F HA 0.928 5.454 4.527 -0.000 0.000 0.314 198 F C -0.933 174.908 175.800 0.069 0.000 1.075 198 F CA -1.706 56.295 58.000 0.002 0.000 0.945 198 F CB 1.121 40.098 39.000 -0.038 0.000 1.310 198 F HN 0.625 nan 8.300 nan 0.000 0.467 199 A N 2.583 125.537 122.820 0.223 0.000 2.371 199 A HA 0.882 5.202 4.320 -0.000 0.000 0.311 199 A C -1.613 176.164 177.584 0.322 0.000 1.068 199 A CA -0.603 51.526 52.037 0.153 0.000 0.744 199 A CB 0.998 20.020 19.000 0.037 0.000 1.239 199 A HN 1.238 nan 8.150 nan 0.000 0.435 200 F N 0.401 120.383 119.950 0.053 0.000 2.662 200 F HA 0.922 5.449 4.527 -0.000 0.000 0.312 200 F C -0.492 175.349 175.800 0.067 0.000 1.113 200 F CA -1.097 56.943 58.000 0.067 0.000 0.951 200 F CB 1.368 40.423 39.000 0.092 0.000 1.344 200 F HN 0.857 nan 8.300 nan 0.000 0.462 201 R N 0.719 121.266 120.500 0.079 0.000 2.781 201 R HA 0.568 4.908 4.340 -0.000 0.000 0.269 201 R C -1.606 174.881 176.300 0.311 0.000 1.025 201 R CA -1.298 54.806 56.100 0.006 0.000 0.914 201 R CB 1.622 31.919 30.300 -0.006 0.000 1.236 201 R HN 0.664 nan 8.270 nan 0.000 0.465 202 K N 1.503 122.056 120.400 0.255 0.000 2.382 202 K HA 0.111 4.431 4.320 -0.000 0.000 0.275 202 K C -0.217 176.454 176.600 0.119 0.000 1.009 202 K CA -0.005 56.425 56.287 0.237 0.000 0.970 202 K CB 0.760 33.339 32.500 0.132 0.000 0.934 202 K HN 0.351 nan 8.250 nan 0.000 0.479 203 K N 0.000 120.430 120.400 0.049 0.000 2.780 203 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 203 K CA 0.000 56.305 56.287 0.030 0.000 0.838 203 K CB 0.000 32.504 32.500 0.006 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543