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 1kxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE QYAPQTQSGR TSIVHLFEWR WVDIALEcER YLGPKGFGGV QVSPPNENIV DATA SEQUENCE VTNPSRPWWE RYQPVSYKLc TRSGNENEFR DMVTRcNNVG VRIYVDAVIN DATA SEQUENCE HMCGSGAAAG TGTTcGSYCN PGSREFPAVP YSAWDFNDGK cKTASGGIES DATA SEQUENCE YNDPYQVRDc QLVGLLDLAL EKDYVRSMIA DYLNKLIDIG VAGFRIDASK DATA SEQUENCE HMWPGDIKAV LDKLHNLNTN WFPAGSRPFI FQEVIDLGGE AIKSSEYFGN DATA SEQUENCE GRVTEFKYGA KLGTVVRKWS GEKMSYLKNW GEGWGFMPSD RALVFVDNHD DATA SEQUENCE NQRGHGAGGS SILTFWDARL YKIAVGFMLA HPYGFTRVMS SYRWARNFVN DATA SEQUENCE GEDVNDWIGP PNNNGVIKEV TINADTTcGN DWVcEHRWRE IRNMVWFRNV DATA SEQUENCE VDGQPFANWW DNGSNQVAFG RGNRGFIVFN NDDWQLSSTL QTGLPGGTYc DATA SEQUENCE DVISGDKVGN ScTGIKVYVS SDGTAQFSIS NSAEDPFIAI HAESKL 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 0.000 175.898 176.000 -0.171 0.000 1.003 1 Q CA 0.000 55.641 55.803 -0.270 0.000 1.022 1 Q CB 0.000 28.438 28.738 -0.500 0.000 1.108 2 Y N 1.241 121.638 120.300 0.162 0.000 2.476 2 Y HA 0.468 4.880 4.550 -0.230 0.000 0.283 2 Y C 1.320 177.287 175.900 0.111 0.000 1.109 2 Y CA 0.380 58.589 58.100 0.182 0.000 1.246 2 Y CB 0.238 38.737 38.460 0.065 0.000 1.068 2 Y HN 0.039 nan 8.280 nan 0.000 0.552 3 A N 3.166 126.064 122.820 0.130 0.000 2.450 3 A HA 0.168 4.354 4.320 -0.225 0.000 0.255 3 A C -1.276 176.032 177.584 -0.460 0.000 1.096 3 A CA -1.153 50.814 52.037 -0.116 0.000 0.778 3 A CB 0.043 19.015 19.000 -0.046 0.000 1.031 3 A HN 0.120 nan 8.150 nan 0.000 0.494 4 P HA -0.167 nan 4.420 nan 0.000 0.220 4 P C -0.019 176.935 177.300 -0.576 0.000 1.148 4 P CA 0.961 63.042 63.100 -1.699 0.000 0.803 4 P CB 0.117 30.751 31.700 -1.775 0.000 0.782 5 Q N -1.155 118.500 119.800 -0.243 0.000 2.460 5 Q HA -0.114 4.091 4.340 -0.225 0.000 0.248 5 Q C 0.329 176.428 176.000 0.166 0.000 0.847 5 Q CA 1.402 57.226 55.803 0.036 0.000 1.214 5 Q CB -3.240 25.520 28.738 0.036 0.000 1.523 5 Q HN 0.501 nan 8.270 nan 0.000 0.602 6 T N -2.245 112.340 114.554 0.052 0.000 2.788 6 T HA 0.414 4.629 4.350 -0.225 0.000 0.287 6 T C 0.681 175.412 174.700 0.053 0.000 1.007 6 T CA -0.639 61.522 62.100 0.102 0.000 1.005 6 T CB 1.293 70.223 68.868 0.104 0.000 1.012 6 T HN 0.148 nan 8.240 nan 0.000 0.530 7 Q N 0.771 120.584 119.800 0.022 0.000 2.432 7 Q HA 0.196 4.401 4.340 -0.225 0.000 0.264 7 Q C 0.157 176.146 176.000 -0.017 0.000 1.035 7 Q CA -0.220 55.578 55.803 -0.008 0.000 0.908 7 Q CB 0.389 29.109 28.738 -0.030 0.000 1.280 7 Q HN 0.697 nan 8.270 nan 0.000 0.455 8 S N 0.579 116.265 115.700 -0.023 0.000 2.546 8 S HA 0.222 4.557 4.470 -0.225 0.000 0.290 8 S C 1.057 175.616 174.600 -0.068 0.000 1.290 8 S CA 0.518 58.696 58.200 -0.037 0.000 1.069 8 S CB 0.433 63.614 63.200 -0.031 0.000 0.846 8 S HN 0.944 nan 8.310 nan 0.000 0.495 9 G N 3.061 111.808 108.800 -0.088 0.000 2.195 9 G HA2 -0.225 3.600 3.960 -0.225 0.000 0.246 9 G HA3 -0.225 3.600 3.960 -0.225 0.000 0.246 9 G C -0.085 174.702 174.900 -0.188 0.000 0.984 9 G CA -0.376 44.635 45.100 -0.150 0.000 0.633 9 G HN 0.653 nan 8.290 nan 0.000 0.525 10 R N 0.611 121.042 120.500 -0.116 0.000 2.343 10 R HA 0.564 4.769 4.340 -0.225 0.000 0.320 10 R C 0.916 177.193 176.300 -0.038 0.000 0.956 10 R CA 0.218 56.256 56.100 -0.104 0.000 0.836 10 R CB 1.142 31.419 30.300 -0.039 0.000 1.151 10 R HN 0.304 nan 8.270 nan 0.000 0.450 11 T N -2.630 111.854 114.554 -0.117 0.000 3.084 11 T HA 0.242 4.457 4.350 -0.225 0.000 0.270 11 T C 0.352 174.750 174.700 -0.504 0.000 1.008 11 T CA -0.258 61.742 62.100 -0.166 0.000 0.900 11 T CB 0.448 69.192 68.868 -0.205 0.000 1.084 11 T HN 0.267 nan 8.240 nan 0.000 0.538 12 S N 1.245 116.755 115.700 -0.316 0.000 2.595 12 S HA 0.803 5.138 4.470 -0.225 0.000 0.281 12 S C -0.793 173.805 174.600 -0.003 0.000 1.117 12 S CA -1.062 56.906 58.200 -0.387 0.000 0.873 12 S CB 1.701 64.730 63.200 -0.286 0.000 1.108 12 S HN 0.575 nan 8.310 nan 0.000 0.477 13 I N -0.540 120.061 120.570 0.051 0.000 2.740 13 I HA 0.913 4.948 4.170 -0.225 0.000 0.303 13 I C -0.791 175.422 176.117 0.161 0.000 1.044 13 I CA -1.306 60.106 61.300 0.186 0.000 1.064 13 I CB 1.813 39.904 38.000 0.152 0.000 1.249 13 I HN 0.430 nan 8.210 nan 0.000 0.433 14 V N 0.492 120.511 119.914 0.176 0.000 2.604 14 V HA 0.479 4.464 4.120 -0.225 0.000 0.305 14 V C -0.681 175.456 176.094 0.071 0.000 1.043 14 V CA -0.518 61.840 62.300 0.097 0.000 0.888 14 V CB 1.302 33.106 31.823 -0.031 0.000 0.995 14 V HN 0.887 nan 8.190 nan 0.000 0.429 15 H N 5.259 124.307 119.070 -0.036 0.000 2.820 15 H HA 0.478 4.913 4.556 -0.201 0.000 0.278 15 H C -0.405 174.864 175.328 -0.097 0.000 1.142 15 H CA -1.081 54.966 56.048 -0.001 0.000 1.346 15 H CB 0.708 30.497 29.762 0.045 0.000 1.438 15 H HN 0.768 nan 8.280 nan 0.000 0.473 16 L N 7.578 128.708 121.223 -0.155 0.000 2.422 16 L HA 0.122 4.327 4.340 -0.225 0.000 0.256 16 L C 0.268 177.033 176.870 -0.175 0.000 1.202 16 L CA -0.466 53.971 54.840 -0.673 0.000 1.119 16 L CB -0.614 40.759 42.059 -1.142 0.000 1.383 16 L HN 0.549 nan 8.230 nan 0.000 0.411 17 F N 4.388 124.117 119.950 -0.367 0.000 2.571 17 F HA -0.086 4.324 4.527 -0.194 0.000 0.390 17 F C 1.137 177.170 175.800 0.388 0.000 1.043 17 F CA 0.306 58.161 58.000 -0.243 0.000 1.164 17 F CB 0.168 38.923 39.000 -0.407 0.000 1.049 17 F HN 0.537 nan 8.300 nan 0.000 0.552 18 E N 2.577 122.855 120.200 0.131 0.000 3.496 18 E HA -0.285 3.930 4.350 -0.225 0.000 0.300 18 E C -0.665 176.078 176.600 0.237 0.000 0.877 18 E CA 0.849 57.294 56.400 0.076 0.000 1.050 18 E CB -1.542 28.057 29.700 -0.168 0.000 1.532 18 E HN 0.655 nan 8.360 nan 0.000 0.447 19 W N 1.657 122.914 121.300 -0.071 0.000 2.170 19 W HA 0.196 4.738 4.660 -0.196 0.000 0.336 19 W C 1.494 177.868 176.519 -0.240 0.000 1.283 19 W CA 0.037 57.223 57.345 -0.264 0.000 1.224 19 W CB 0.279 29.585 29.460 -0.257 0.000 1.132 19 W HN -0.097 nan 8.180 nan 0.000 0.571 20 R N 1.792 122.230 120.500 -0.103 0.000 2.531 20 R HA 0.109 4.315 4.340 -0.225 0.000 0.273 20 R C 1.001 177.346 176.300 0.074 0.000 1.070 20 R CA -0.399 55.568 56.100 -0.221 0.000 1.112 20 R CB 0.557 30.745 30.300 -0.187 0.000 1.049 20 R HN 0.698 nan 8.270 nan 0.000 0.508 21 W N 1.011 122.366 121.300 0.090 0.000 2.342 21 W HA -0.209 4.308 4.660 -0.238 0.000 0.297 21 W C 1.951 178.487 176.519 0.029 0.000 1.213 21 W CA 0.409 57.793 57.345 0.066 0.000 1.251 21 W CB -0.303 29.212 29.460 0.092 0.000 1.136 21 W HN 0.462 nan 8.180 nan 0.000 0.526 22 V N -1.978 118.071 119.914 0.225 0.000 2.515 22 V HA -0.229 3.756 4.120 -0.225 0.000 0.250 22 V C 1.608 177.756 176.094 0.089 0.000 1.058 22 V CA 2.123 64.498 62.300 0.125 0.000 1.064 22 V CB -0.827 31.038 31.823 0.070 0.000 0.675 22 V HN 0.029 nan 8.190 nan 0.000 0.461 23 D N 0.710 121.154 120.400 0.073 0.000 2.123 23 D HA 0.034 4.539 4.640 -0.225 0.000 0.200 23 D C 2.184 178.612 176.300 0.214 0.000 0.976 23 D CA 1.633 55.664 54.000 0.052 0.000 0.831 23 D CB -0.056 40.653 40.800 -0.151 0.000 0.974 23 D HN 0.495 nan 8.370 nan 0.000 0.469 24 I N 1.280 122.018 120.570 0.281 0.000 2.252 24 I HA -0.223 3.812 4.170 -0.225 0.000 0.245 24 I C 2.511 178.685 176.117 0.096 0.000 1.102 24 I CA 0.770 62.196 61.300 0.211 0.000 1.385 24 I CB -0.223 37.897 38.000 0.200 0.000 1.064 24 I HN -0.096 nan 8.210 nan 0.000 0.414 25 A N 1.244 124.115 122.820 0.085 0.000 1.892 25 A HA -0.205 3.980 4.320 -0.225 0.000 0.218 25 A C 2.312 179.918 177.584 0.037 0.000 1.188 25 A CA 1.646 53.699 52.037 0.027 0.000 0.631 25 A CB -0.921 18.097 19.000 0.031 0.000 0.822 25 A HN 0.386 nan 8.150 nan 0.000 0.447 26 L N -1.282 119.979 121.223 0.063 0.000 2.056 26 L HA -0.167 4.038 4.340 -0.225 0.000 0.207 26 L C 2.663 179.585 176.870 0.088 0.000 1.078 26 L CA 1.655 56.533 54.840 0.064 0.000 0.749 26 L CB -0.479 41.614 42.059 0.058 0.000 0.901 26 L HN 0.484 nan 8.230 nan 0.000 0.433 27 E N -0.166 120.108 120.200 0.124 0.000 2.118 27 E HA -0.224 3.991 4.350 -0.225 0.000 0.195 27 E C 2.233 178.898 176.600 0.108 0.000 0.992 27 E CA 1.553 58.047 56.400 0.156 0.000 0.804 27 E CB -0.250 29.573 29.700 0.206 0.000 0.741 27 E HN 0.430 nan 8.360 nan 0.000 0.458 28 c N 0.463 119.090 118.600 0.046 0.000 2.432 28 c HA -0.102 4.333 4.570 -0.225 0.000 0.277 28 c C 2.383 176.496 174.090 0.039 0.000 1.249 28 c CA 1.194 57.532 56.329 0.015 0.000 1.725 28 c CB -0.893 41.598 42.510 -0.031 0.000 2.028 28 c HN 0.543 nan 8.230 nan 0.000 0.477 29 E N 0.443 120.670 120.200 0.045 0.000 2.046 29 E HA -0.160 4.056 4.350 -0.225 0.000 0.190 29 E C 2.328 178.972 176.600 0.073 0.000 0.982 29 E CA 0.934 57.363 56.400 0.048 0.000 0.800 29 E CB -0.227 29.497 29.700 0.040 0.000 0.756 29 E HN 0.697 nan 8.360 nan 0.000 0.449 30 R N -0.947 119.614 120.500 0.102 0.000 2.275 30 R HA -0.026 4.179 4.340 -0.225 0.000 0.199 30 R C 1.172 177.597 176.300 0.209 0.000 0.989 30 R CA 1.042 57.220 56.100 0.129 0.000 1.016 30 R CB 0.085 30.457 30.300 0.121 0.000 0.918 30 R HN 0.274 nan 8.270 nan 0.000 0.473 31 Y N -0.231 120.100 120.300 0.052 0.000 3.189 31 Y HA 0.232 4.642 4.550 -0.232 0.000 0.213 31 Y C 1.613 177.564 175.900 0.085 0.000 1.032 31 Y CA -0.292 57.846 58.100 0.064 0.000 1.482 31 Y CB 0.147 38.635 38.460 0.047 0.000 1.460 31 Y HN -0.142 nan 8.280 nan 0.000 0.398 32 L N 0.519 121.766 121.223 0.040 0.000 2.042 32 L HA -0.107 4.098 4.340 -0.225 0.000 0.210 32 L C 2.490 179.420 176.870 0.100 0.000 1.076 32 L CA 1.741 56.560 54.840 -0.034 0.000 0.749 32 L CB -1.107 40.912 42.059 -0.066 0.000 0.893 32 L HN 0.501 nan 8.230 nan 0.000 0.432 33 G N 0.588 109.425 108.800 0.062 0.000 2.484 33 G HA2 -0.179 3.646 3.960 -0.225 0.000 0.215 33 G HA3 -0.179 3.646 3.960 -0.225 0.000 0.215 33 G C -0.624 174.334 174.900 0.096 0.000 1.219 33 G CA 0.788 45.931 45.100 0.071 0.000 0.791 33 G HN 0.316 nan 8.290 nan 0.000 0.550 34 P HA -0.017 nan 4.420 nan 0.000 0.216 34 P C 1.295 178.675 177.300 0.134 0.000 1.150 34 P CA 1.174 64.321 63.100 0.078 0.000 0.837 34 P CB 0.071 31.787 31.700 0.025 0.000 0.786 35 K N -1.260 119.181 120.400 0.068 0.000 2.476 35 K HA 0.299 4.484 4.320 -0.225 0.000 0.196 35 K C 1.177 178.033 176.600 0.426 0.000 1.025 35 K CA 0.573 56.956 56.287 0.161 0.000 1.138 35 K CB -1.050 31.354 32.500 -0.161 0.000 0.860 35 K HN 0.124 nan 8.250 nan 0.000 0.515 36 G N 0.397 109.412 108.800 0.358 0.000 2.153 36 G HA2 -0.288 3.537 3.960 -0.225 0.000 0.252 36 G HA3 -0.288 3.537 3.960 -0.225 0.000 0.252 36 G C -0.167 174.740 174.900 0.012 0.000 0.994 36 G CA -0.286 44.890 45.100 0.126 0.000 0.698 36 G HN 0.217 nan 8.290 nan 0.000 0.521 37 F N 0.518 120.483 119.950 0.024 0.000 2.471 37 F HA 0.480 4.858 4.527 -0.248 0.000 0.353 37 F C 1.855 177.669 175.800 0.023 0.000 1.113 37 F CA 0.901 58.916 58.000 0.026 0.000 1.262 37 F CB 1.177 40.204 39.000 0.046 0.000 1.146 37 F HN -0.006 nan 8.300 nan 0.000 0.578 38 G N 1.411 110.321 108.800 0.183 0.000 2.403 38 G HA2 0.381 4.206 3.960 -0.225 0.000 0.216 38 G HA3 0.381 4.206 3.960 -0.225 0.000 0.216 38 G C 0.507 175.553 174.900 0.243 0.000 1.154 38 G CA 0.703 45.911 45.100 0.180 0.000 0.784 38 G HN 1.037 nan 8.290 nan 0.000 0.538 39 G N -2.169 106.810 108.800 0.298 0.000 2.441 39 G HA2 0.448 4.273 3.960 -0.225 0.000 0.294 39 G HA3 0.448 4.273 3.960 -0.225 0.000 0.294 39 G C -2.185 172.875 174.900 0.266 0.000 1.393 39 G CA -0.267 45.022 45.100 0.314 0.000 0.796 39 G HN 0.472 nan 8.290 nan 0.000 0.494 40 V N 0.451 120.501 119.914 0.227 0.000 2.588 40 V HA 0.569 4.555 4.120 -0.225 0.000 0.304 40 V C -0.095 176.159 176.094 0.266 0.000 1.042 40 V CA -0.648 61.737 62.300 0.141 0.000 0.877 40 V CB 1.642 33.454 31.823 -0.019 0.000 0.996 40 V HN 0.852 nan 8.190 nan 0.000 0.425 41 Q N 3.619 123.584 119.800 0.276 0.000 2.322 41 Q HA 0.588 4.793 4.340 -0.225 0.000 0.256 41 Q C -0.617 175.586 176.000 0.338 0.000 0.960 41 Q CA -0.461 55.533 55.803 0.318 0.000 0.934 41 Q CB 1.706 30.572 28.738 0.214 0.000 1.200 41 Q HN 0.794 nan 8.270 nan 0.000 0.435 42 V N 1.296 121.398 119.914 0.315 0.000 2.837 42 V HA 0.559 4.544 4.120 -0.225 0.000 0.310 42 V C 0.195 176.587 176.094 0.496 0.000 1.059 42 V CA -0.836 61.721 62.300 0.428 0.000 1.004 42 V CB 1.609 33.657 31.823 0.375 0.000 1.045 42 V HN 0.762 nan 8.190 nan 0.000 0.465 43 S N 2.861 118.915 115.700 0.590 0.000 2.589 43 S HA 0.316 4.651 4.470 -0.225 0.000 0.265 43 S C -2.344 172.513 174.600 0.429 0.000 1.342 43 S CA -0.335 58.158 58.200 0.487 0.000 1.005 43 S CB 0.153 63.586 63.200 0.387 0.000 0.909 43 S HN 0.842 nan 8.310 nan 0.000 0.555 44 P HA 0.023 nan 4.420 nan 0.000 0.258 44 P C -1.883 175.597 177.300 0.300 0.000 1.172 44 P CA -0.584 62.624 63.100 0.181 0.000 0.762 44 P CB 0.096 31.765 31.700 -0.051 0.000 0.764 45 P HA -0.038 nan 4.420 nan 0.000 0.255 45 P C -0.251 177.182 177.300 0.222 0.000 1.248 45 P CA 0.538 63.872 63.100 0.390 0.000 0.807 45 P CB 0.252 31.959 31.700 0.011 0.000 1.150 46 N N 0.503 119.304 118.700 0.169 0.000 2.508 46 N HA 0.062 4.667 4.740 -0.225 0.000 0.285 46 N C -0.218 175.302 175.510 0.015 0.000 1.144 46 N CA -0.464 52.620 53.050 0.056 0.000 0.978 46 N CB 1.368 39.804 38.487 -0.085 0.000 1.180 46 N HN -0.048 nan 8.380 nan 0.000 0.484 47 E N 0.383 120.572 120.200 -0.018 0.000 2.502 47 E HA -0.087 4.128 4.350 -0.225 0.000 0.261 47 E C -0.381 176.200 176.600 -0.032 0.000 0.974 47 E CA 0.091 56.481 56.400 -0.016 0.000 0.936 47 E CB 0.312 29.999 29.700 -0.022 0.000 0.926 47 E HN 0.740 nan 8.360 nan 0.000 0.459 48 N N 3.777 122.474 118.700 -0.006 0.000 2.469 48 N HA 0.262 4.867 4.740 -0.225 0.000 0.286 48 N C -0.746 174.777 175.510 0.021 0.000 1.275 48 N CA -0.789 52.266 53.050 0.008 0.000 0.790 48 N CB 0.860 39.356 38.487 0.015 0.000 1.446 48 N HN 0.323 nan 8.380 nan 0.000 0.501 49 I N 0.692 121.288 120.570 0.044 0.000 2.696 49 I HA 0.088 4.123 4.170 -0.225 0.000 0.284 49 I C -0.361 175.765 176.117 0.014 0.000 1.129 49 I CA -0.329 60.993 61.300 0.037 0.000 1.410 49 I CB 0.921 38.958 38.000 0.062 0.000 1.399 49 I HN 0.307 nan 8.210 nan 0.000 0.579 50 V N 7.960 127.870 119.914 -0.006 0.000 2.432 50 V HA 0.227 4.212 4.120 -0.225 0.000 0.271 50 V C -0.142 175.931 176.094 -0.034 0.000 1.046 50 V CA -0.502 61.782 62.300 -0.027 0.000 0.945 50 V CB 1.124 32.929 31.823 -0.029 0.000 0.992 50 V HN 0.438 nan 8.190 nan 0.000 0.471 51 V N 5.207 125.081 119.914 -0.065 0.000 2.394 51 V HA 0.316 4.301 4.120 -0.225 0.000 0.282 51 V C 1.080 177.103 176.094 -0.118 0.000 1.031 51 V CA 0.273 62.523 62.300 -0.083 0.000 0.881 51 V CB 1.560 33.301 31.823 -0.138 0.000 0.982 51 V HN 1.049 nan 8.190 nan 0.000 0.451 52 T N -0.087 114.410 114.554 -0.094 0.000 2.971 52 T HA 0.154 4.370 4.350 -0.225 0.000 0.252 52 T C 0.602 175.222 174.700 -0.133 0.000 1.022 52 T CA -0.032 62.008 62.100 -0.098 0.000 0.980 52 T CB 0.004 68.834 68.868 -0.064 0.000 1.044 52 T HN 0.426 nan 8.240 nan 0.000 0.501 53 N N 3.288 121.906 118.700 -0.136 0.000 2.696 53 N HA 0.409 5.015 4.740 -0.225 0.000 0.246 53 N C -2.698 172.701 175.510 -0.185 0.000 1.057 53 N CA -1.777 51.174 53.050 -0.165 0.000 0.867 53 N CB 1.515 39.944 38.487 -0.096 0.000 1.141 53 N HN 0.239 nan 8.380 nan 0.000 0.517 54 P HA 0.160 nan 4.420 nan 0.000 0.279 54 P C -0.342 176.670 177.300 -0.479 0.000 1.282 54 P CA -0.466 62.201 63.100 -0.721 0.000 0.788 54 P CB 0.624 31.264 31.700 -1.766 0.000 1.139 55 S N 1.137 116.640 115.700 -0.329 0.000 2.498 55 S HA 0.098 4.433 4.470 -0.225 0.000 0.314 55 S C 0.063 174.694 174.600 0.051 0.000 1.141 55 S CA -0.378 57.791 58.200 -0.051 0.000 1.087 55 S CB -1.235 61.999 63.200 0.057 0.000 1.178 55 S HN 0.375 nan 8.310 nan 0.000 0.533 56 R N 1.482 121.931 120.500 -0.086 0.000 3.205 56 R HA -0.099 4.106 4.340 -0.225 0.000 0.249 56 R C -2.645 173.579 176.300 -0.126 0.000 0.937 56 R CA 0.274 56.308 56.100 -0.110 0.000 0.641 56 R CB -2.932 27.328 30.300 -0.068 0.000 1.114 56 R HN 0.521 nan 8.270 nan 0.000 0.451 57 P HA -0.025 nan 4.420 nan 0.000 0.272 57 P C 1.527 178.555 177.300 -0.453 0.000 1.230 57 P CA -0.464 62.343 63.100 -0.488 0.000 0.788 57 P CB 0.240 31.038 31.700 -1.504 0.000 0.949 58 W N 2.780 123.987 121.300 -0.156 0.000 2.374 58 W HA -0.110 4.430 4.660 -0.200 0.000 0.288 58 W C 1.637 178.318 176.519 0.271 0.000 1.218 58 W CA 0.752 58.149 57.345 0.088 0.000 1.245 58 W CB -1.774 27.903 29.460 0.362 0.000 1.126 58 W HN 0.457 nan 8.180 nan 0.000 0.545 59 W N 3.391 124.304 121.300 -0.646 0.000 2.961 59 W HA 0.017 4.537 4.660 -0.233 0.000 0.240 59 W C 1.582 178.087 176.519 -0.023 0.000 1.305 59 W CA 0.887 57.943 57.345 -0.481 0.000 1.465 59 W CB -1.406 27.423 29.460 -1.051 0.000 1.135 59 W HN 0.222 nan 8.180 nan 0.000 0.688 60 E N 1.887 122.105 120.200 0.030 0.000 2.268 60 E HA -0.161 4.054 4.350 -0.225 0.000 0.195 60 E C 1.784 178.466 176.600 0.136 0.000 0.995 60 E CA 0.778 57.238 56.400 0.100 0.000 0.836 60 E CB -0.529 29.123 29.700 -0.079 0.000 0.763 60 E HN 0.254 nan 8.360 nan 0.000 0.491 61 R N -0.384 120.194 120.500 0.129 0.000 2.339 61 R HA -0.016 4.189 4.340 -0.225 0.000 0.199 61 R C 0.408 176.596 176.300 -0.187 0.000 1.018 61 R CA 0.649 56.737 56.100 -0.020 0.000 1.036 61 R CB -0.050 30.221 30.300 -0.049 0.000 0.899 61 R HN 0.329 nan 8.270 nan 0.000 0.473 62 Y N 0.283 120.755 120.300 0.286 0.000 2.571 62 Y HA 0.195 4.602 4.550 -0.238 0.000 0.275 62 Y C 0.203 176.296 175.900 0.321 0.000 1.179 62 Y CA -0.062 58.233 58.100 0.326 0.000 1.242 62 Y CB 0.594 39.284 38.460 0.384 0.000 1.126 62 Y HN -0.091 nan 8.280 nan 0.000 0.524 63 Q N 1.172 121.133 119.800 0.269 0.000 2.907 63 Q HA 0.272 4.477 4.340 -0.225 0.000 0.262 63 Q C -2.721 173.343 176.000 0.108 0.000 0.997 63 Q CA -2.091 53.842 55.803 0.217 0.000 0.797 63 Q CB 1.280 30.133 28.738 0.193 0.000 1.228 63 Q HN 0.073 nan 8.270 nan 0.000 0.466 64 P HA -0.083 nan 4.420 nan 0.000 0.269 64 P C 0.452 177.692 177.300 -0.101 0.000 1.209 64 P CA 0.134 63.186 63.100 -0.080 0.000 0.776 64 P CB 0.945 32.538 31.700 -0.178 0.000 0.876 65 V N -0.686 119.180 119.914 -0.079 0.000 3.548 65 V HA 0.345 4.330 4.120 -0.225 0.000 0.279 65 V C 0.288 176.376 176.094 -0.010 0.000 1.446 65 V CA 0.814 63.167 62.300 0.089 0.000 1.023 65 V CB -0.134 31.782 31.823 0.155 0.000 0.820 65 V HN 0.676 nan 8.190 nan 0.000 0.438 66 S N -1.345 114.199 115.700 -0.261 0.000 2.683 66 S HA 0.576 4.911 4.470 -0.225 0.000 0.269 66 S C -0.855 173.356 174.600 -0.649 0.000 1.165 66 S CA -0.240 57.711 58.200 -0.415 0.000 0.840 66 S CB 0.784 63.893 63.200 -0.151 0.000 1.169 66 S HN 0.076 nan 8.310 nan 0.000 0.490 67 Y N 1.029 121.186 120.300 -0.239 0.000 2.607 67 Y HA 0.450 4.864 4.550 -0.227 0.000 0.266 67 Y C 0.668 176.467 175.900 -0.168 0.000 1.178 67 Y CA -0.765 57.087 58.100 -0.413 0.000 1.226 67 Y CB 0.031 38.179 38.460 -0.521 0.000 1.144 67 Y HN 0.372 nan 8.280 nan 0.000 0.528 68 K N 0.905 121.300 120.400 -0.007 0.000 2.401 68 K HA 0.141 4.327 4.320 -0.225 0.000 0.278 68 K C -0.505 176.127 176.600 0.054 0.000 1.018 68 K CA -0.442 55.869 56.287 0.040 0.000 0.981 68 K CB 0.890 33.407 32.500 0.029 0.000 0.933 68 K HN -0.032 nan 8.250 nan 0.000 0.477 69 L N 3.534 124.797 121.223 0.066 0.000 2.391 69 L HA 0.084 4.289 4.340 -0.225 0.000 0.249 69 L C -0.321 176.633 176.870 0.139 0.000 1.308 69 L CA 0.215 55.089 54.840 0.056 0.000 1.209 69 L CB -0.391 41.631 42.059 -0.062 0.000 1.401 69 L HN 0.584 nan 8.230 nan 0.000 0.416 70 c N 1.732 120.409 118.600 0.129 0.000 2.781 70 c HA 0.763 5.198 4.570 -0.225 0.000 0.348 70 c C 0.246 174.386 174.090 0.084 0.000 1.051 70 c CA 0.060 56.460 56.329 0.119 0.000 1.347 70 c CB 0.054 42.612 42.510 0.080 0.000 1.846 70 c HN 0.845 nan 8.230 nan 0.000 0.473 71 T N 2.092 116.691 114.554 0.074 0.000 2.696 71 T HA 0.506 4.721 4.350 -0.225 0.000 0.291 71 T C 0.882 175.534 174.700 -0.081 0.000 1.095 71 T CA -0.764 61.339 62.100 0.005 0.000 1.026 71 T CB 1.030 69.914 68.868 0.027 0.000 1.390 71 T HN 0.556 nan 8.240 nan 0.000 0.513 72 R N 0.233 120.667 120.500 -0.111 0.000 2.241 72 R HA 0.057 4.262 4.340 -0.225 0.000 0.224 72 R C 2.243 178.387 176.300 -0.260 0.000 1.101 72 R CA 1.079 57.093 56.100 -0.144 0.000 0.995 72 R CB -0.413 29.815 30.300 -0.120 0.000 0.870 72 R HN 0.508 nan 8.270 nan 0.000 0.463 73 S N -0.415 115.016 115.700 -0.449 0.000 2.461 73 S HA 0.125 4.460 4.470 -0.225 0.000 0.228 73 S C 0.795 174.814 174.600 -0.968 0.000 1.005 73 S CA 0.776 58.437 58.200 -0.898 0.000 0.942 73 S CB 0.486 62.598 63.200 -1.813 0.000 0.776 73 S HN 0.660 nan 8.310 nan 0.000 0.514 74 G N 0.379 108.857 108.800 -0.536 0.000 2.369 74 G HA2 0.065 3.891 3.960 -0.225 0.000 0.295 74 G HA3 0.065 3.891 3.960 -0.225 0.000 0.295 74 G C -1.418 173.593 174.900 0.185 0.000 1.298 74 G CA -1.019 43.990 45.100 -0.152 0.000 0.940 74 G HN 0.279 nan 8.290 nan 0.000 0.536 75 N N -0.820 118.050 118.700 0.283 0.000 2.491 75 N HA 0.353 4.958 4.740 -0.225 0.000 0.279 75 N C 1.152 176.878 175.510 0.359 0.000 1.236 75 N CA -0.191 53.022 53.050 0.270 0.000 0.982 75 N CB 1.746 40.332 38.487 0.166 0.000 1.194 75 N HN 0.724 nan 8.380 nan 0.000 0.582 76 E N 0.669 121.014 120.200 0.241 0.000 2.110 76 E HA -0.249 3.966 4.350 -0.225 0.000 0.193 76 E C 1.339 178.082 176.600 0.239 0.000 0.988 76 E CA 1.355 57.889 56.400 0.223 0.000 0.804 76 E CB 0.009 29.793 29.700 0.139 0.000 0.745 76 E HN 0.572 nan 8.360 nan 0.000 0.458 77 N N 0.632 119.447 118.700 0.191 0.000 2.188 77 N HA -0.204 4.401 4.740 -0.225 0.000 0.184 77 N C 1.381 176.993 175.510 0.170 0.000 1.018 77 N CA 1.351 54.494 53.050 0.156 0.000 0.858 77 N CB -0.404 38.154 38.487 0.118 0.000 0.989 77 N HN 0.315 nan 8.380 nan 0.000 0.426 78 E N -0.268 120.072 120.200 0.234 0.000 2.150 78 E HA -0.085 4.130 4.350 -0.225 0.000 0.193 78 E C 1.544 178.288 176.600 0.241 0.000 0.985 78 E CA 0.602 57.159 56.400 0.261 0.000 0.814 78 E CB -0.262 29.646 29.700 0.346 0.000 0.752 78 E HN 0.314 nan 8.360 nan 0.000 0.466 79 F N 1.857 121.856 119.950 0.082 0.000 2.102 79 F HA -0.139 4.249 4.527 -0.232 0.000 0.298 79 F C 2.196 177.874 175.800 -0.203 0.000 1.105 79 F CA 1.467 59.262 58.000 -0.342 0.000 1.239 79 F CB 0.086 38.853 39.000 -0.389 0.000 0.991 79 F HN -0.209 nan 8.300 nan 0.000 0.474 80 R N -0.006 120.528 120.500 0.057 0.000 2.083 80 R HA -0.215 3.990 4.340 -0.225 0.000 0.237 80 R C 1.989 178.239 176.300 -0.083 0.000 1.137 80 R CA 1.873 57.972 56.100 -0.001 0.000 0.951 80 R CB -0.866 29.496 30.300 0.103 0.000 0.851 80 R HN 0.324 nan 8.270 nan 0.000 0.434 81 D N 0.440 120.824 120.400 -0.028 0.000 2.123 81 D HA -0.209 4.296 4.640 -0.225 0.000 0.196 81 D C 1.910 178.155 176.300 -0.090 0.000 0.992 81 D CA 1.306 55.294 54.000 -0.019 0.000 0.833 81 D CB 0.032 40.851 40.800 0.032 0.000 0.954 81 D HN 0.126 nan 8.370 nan 0.000 0.455 82 M N -0.419 119.081 119.600 -0.167 0.000 2.099 82 M HA -0.147 4.198 4.480 -0.225 0.000 0.262 82 M C 1.788 177.874 176.300 -0.356 0.000 1.067 82 M CA 1.287 56.447 55.300 -0.234 0.000 1.124 82 M CB -0.034 32.393 32.600 -0.289 0.000 1.353 82 M HN -0.018 nan 8.290 nan 0.000 0.410 83 V N 0.514 120.118 119.914 -0.518 0.000 2.343 83 V HA -0.240 3.745 4.120 -0.225 0.000 0.247 83 V C 2.321 178.134 176.094 -0.469 0.000 1.051 83 V CA 2.288 64.264 62.300 -0.541 0.000 1.036 83 V CB -1.170 30.310 31.823 -0.573 0.000 0.654 83 V HN 0.584 nan 8.190 nan 0.000 0.451 84 T N -0.374 114.019 114.554 -0.269 0.000 2.737 84 T HA -0.177 4.039 4.350 -0.225 0.000 0.265 84 T C 2.100 176.735 174.700 -0.108 0.000 1.038 84 T CA 1.522 63.559 62.100 -0.103 0.000 1.144 84 T CB -0.216 68.713 68.868 0.100 0.000 0.866 84 T HN 0.399 nan 8.240 nan 0.000 0.434 85 R N 0.007 120.447 120.500 -0.100 0.000 2.096 85 R HA -0.025 4.180 4.340 -0.225 0.000 0.235 85 R C 2.772 179.003 176.300 -0.115 0.000 1.127 85 R CA 1.259 57.319 56.100 -0.066 0.000 0.968 85 R CB -0.659 29.617 30.300 -0.040 0.000 0.861 85 R HN 0.377 nan 8.270 nan 0.000 0.440 86 c N 0.567 119.049 118.600 -0.195 0.000 2.453 86 c HA -0.007 4.428 4.570 -0.225 0.000 0.277 86 c C 2.306 176.226 174.090 -0.284 0.000 1.262 86 c CA 0.397 56.601 56.329 -0.208 0.000 1.718 86 c CB -0.927 41.441 42.510 -0.238 0.000 2.031 86 c HN 0.514 nan 8.230 nan 0.000 0.480 87 N N 1.643 120.040 118.700 -0.504 0.000 2.149 87 N HA -0.105 4.500 4.740 -0.225 0.000 0.188 87 N C 1.284 176.558 175.510 -0.394 0.000 1.019 87 N CA 1.129 53.726 53.050 -0.755 0.000 0.857 87 N CB -0.628 36.728 38.487 -1.884 0.000 0.997 87 N HN 0.527 nan 8.380 nan 0.000 0.426 88 N N 0.412 119.029 118.700 -0.138 0.000 2.381 88 N HA -0.080 4.526 4.740 -0.225 0.000 0.182 88 N C 1.279 176.802 175.510 0.022 0.000 1.025 88 N CA 0.533 53.635 53.050 0.086 0.000 0.888 88 N CB 0.096 38.660 38.487 0.130 0.000 0.965 88 N HN 0.252 nan 8.380 nan 0.000 0.438 89 V N -4.206 115.688 119.914 -0.034 0.000 3.271 89 V HA 0.560 4.545 4.120 -0.225 0.000 0.327 89 V C 1.090 177.168 176.094 -0.026 0.000 1.389 89 V CA 0.047 62.339 62.300 -0.013 0.000 1.156 89 V CB -0.074 31.748 31.823 -0.001 0.000 1.103 89 V HN 0.163 nan 8.190 nan 0.000 0.453 90 G N 0.222 108.982 108.800 -0.067 0.000 2.143 90 G HA2 -0.193 3.633 3.960 -0.225 0.000 0.248 90 G HA3 -0.193 3.633 3.960 -0.225 0.000 0.248 90 G C -0.043 174.816 174.900 -0.068 0.000 0.991 90 G CA 0.142 45.199 45.100 -0.072 0.000 0.689 90 G HN 0.952 nan 8.290 nan 0.000 0.522 91 V N 2.372 122.227 119.914 -0.098 0.000 2.357 91 V HA 0.539 4.524 4.120 -0.225 0.000 0.284 91 V C 0.765 176.770 176.094 -0.148 0.000 1.018 91 V CA -1.242 61.022 62.300 -0.061 0.000 0.841 91 V CB 1.368 33.171 31.823 -0.033 0.000 0.991 91 V HN 0.390 nan 8.190 nan 0.000 0.437 92 R N 3.839 124.279 120.500 -0.100 0.000 2.577 92 R HA 0.589 4.794 4.340 -0.225 0.000 0.269 92 R C -1.086 175.020 176.300 -0.323 0.000 1.084 92 R CA -0.633 55.319 56.100 -0.246 0.000 1.163 92 R CB 1.007 31.161 30.300 -0.244 0.000 1.100 92 R HN 0.408 nan 8.270 nan 0.000 0.547 93 I N 1.247 121.505 120.570 -0.521 0.000 2.433 93 I HA 0.266 4.302 4.170 -0.225 0.000 0.292 93 I C -0.881 174.838 176.117 -0.664 0.000 1.001 93 I CA -0.681 60.356 61.300 -0.438 0.000 1.119 93 I CB 1.129 38.874 38.000 -0.426 0.000 1.289 93 I HN 0.354 nan 8.210 nan 0.000 0.438 94 Y N 4.804 125.078 120.300 -0.044 0.000 2.331 94 Y HA 0.601 5.030 4.550 -0.202 0.000 0.334 94 Y C -0.074 175.806 175.900 -0.033 0.000 0.960 94 Y CA -1.039 57.027 58.100 -0.056 0.000 1.130 94 Y CB 1.755 40.321 38.460 0.177 0.000 1.164 94 Y HN 0.195 nan 8.280 nan 0.000 0.458 95 V N 3.222 123.127 119.914 -0.015 0.000 2.509 95 V HA 0.090 4.075 4.120 -0.225 0.000 0.284 95 V C -0.159 176.057 176.094 0.204 0.000 1.047 95 V CA -0.638 61.752 62.300 0.151 0.000 0.952 95 V CB 1.395 33.346 31.823 0.213 0.000 0.988 95 V HN 0.658 nan 8.190 nan 0.000 0.469 96 D N 4.310 124.834 120.400 0.206 0.000 2.352 96 D HA 0.325 4.830 4.640 -0.225 0.000 0.245 96 D C 0.091 176.514 176.300 0.205 0.000 1.224 96 D CA -0.081 54.025 54.000 0.178 0.000 0.879 96 D CB 1.188 42.126 40.800 0.230 0.000 1.057 96 D HN 0.668 nan 8.370 nan 0.000 0.491 97 A N 4.257 127.174 122.820 0.161 0.000 2.316 97 A HA 0.391 4.576 4.320 -0.225 0.000 0.311 97 A C -0.155 177.496 177.584 0.110 0.000 1.339 97 A CA -0.658 51.460 52.037 0.136 0.000 0.960 97 A CB 0.516 19.489 19.000 -0.045 0.000 1.152 97 A HN 0.381 nan 8.150 nan 0.000 0.547 98 V N 5.544 125.535 119.914 0.128 0.000 2.284 98 V HA 0.179 4.164 4.120 -0.225 0.000 0.260 98 V C 0.855 176.924 176.094 -0.042 0.000 1.084 98 V CA 0.264 62.585 62.300 0.034 0.000 0.894 98 V CB -0.263 31.584 31.823 0.040 0.000 1.119 98 V HN 0.881 nan 8.190 nan 0.000 0.484 99 I N 0.744 121.271 120.570 -0.071 0.000 4.240 99 I HA 0.343 4.379 4.170 -0.225 0.000 0.331 99 I C 1.489 177.555 176.117 -0.085 0.000 1.381 99 I CA 0.240 61.510 61.300 -0.049 0.000 1.136 99 I CB 0.212 38.184 38.000 -0.046 0.000 1.137 99 I HN 0.472 nan 8.210 nan 0.000 0.411 100 N N 1.621 120.238 118.700 -0.139 0.000 2.354 100 N HA -0.060 4.545 4.740 -0.225 0.000 0.179 100 N C 0.322 175.848 175.510 0.027 0.000 1.021 100 N CA 1.185 54.231 53.050 -0.007 0.000 0.887 100 N CB 0.041 38.633 38.487 0.174 0.000 0.974 100 N HN 0.782 nan 8.380 nan 0.000 0.437 101 H N -4.128 114.969 119.070 0.044 0.000 2.960 101 H HA 0.482 4.901 4.556 -0.228 0.000 0.323 101 H C -0.570 174.758 175.328 -0.000 0.000 1.326 101 H CA -1.089 54.981 56.048 0.037 0.000 1.124 101 H CB 0.570 30.361 29.762 0.049 0.000 1.853 101 H HN -0.262 nan 8.280 nan 0.000 0.536 102 M N 0.390 120.066 119.600 0.127 0.000 2.391 102 M HA 0.388 4.733 4.480 -0.225 0.000 0.228 102 M C 0.767 177.126 176.300 0.097 0.000 0.847 102 M CA -0.830 54.408 55.300 -0.104 0.000 1.605 102 M CB 0.463 32.674 32.600 -0.647 0.000 1.220 102 M HN 0.937 nan 8.290 nan 0.000 0.822 103 C N 0.056 119.394 119.300 0.062 0.000 2.560 103 C HA 0.714 5.040 4.460 -0.225 0.000 0.334 103 C C 1.042 176.101 174.990 0.115 0.000 1.404 103 C CA -0.934 58.172 59.018 0.148 0.000 2.410 103 C CB -0.805 27.043 27.740 0.179 0.000 2.268 103 C HN 0.846 nan 8.230 nan 0.000 0.673 104 G N 0.842 109.687 108.800 0.076 0.000 2.414 104 G HA2 0.351 4.176 3.960 -0.225 0.000 0.236 104 G HA3 0.351 4.176 3.960 -0.225 0.000 0.236 104 G C 0.977 175.886 174.900 0.015 0.000 1.293 104 G CA 0.399 45.511 45.100 0.019 0.000 0.869 104 G HN 1.574 nan 8.290 nan 0.000 0.556 105 S N 1.277 116.965 115.700 -0.019 0.000 2.419 105 S HA -0.066 4.269 4.470 -0.225 0.000 0.233 105 S C 2.140 176.715 174.600 -0.042 0.000 1.016 105 S CA 1.267 59.444 58.200 -0.038 0.000 0.974 105 S CB -0.114 63.055 63.200 -0.052 0.000 0.786 105 S HN 0.897 nan 8.310 nan 0.000 0.492 106 G N 0.735 109.514 108.800 -0.035 0.000 2.985 106 G HA2 0.518 4.343 3.960 -0.225 0.000 0.209 106 G HA3 0.518 4.343 3.960 -0.225 0.000 0.209 106 G C 0.397 175.277 174.900 -0.033 0.000 1.165 106 G CA 0.067 45.145 45.100 -0.037 0.000 0.776 106 G HN 0.807 nan 8.290 nan 0.000 0.541 107 A N 0.459 123.265 122.820 -0.023 0.000 2.498 107 A HA 0.631 4.816 4.320 -0.225 0.000 0.239 107 A C 0.909 178.457 177.584 -0.059 0.000 1.068 107 A CA 0.322 52.345 52.037 -0.024 0.000 0.766 107 A CB 0.246 19.247 19.000 0.002 0.000 1.003 107 A HN 0.915 nan 8.150 nan 0.000 0.497 108 A N 1.686 124.470 122.820 -0.061 0.000 2.425 108 A HA 0.558 4.743 4.320 -0.225 0.000 0.249 108 A C 0.849 178.355 177.584 -0.129 0.000 1.084 108 A CA 0.215 52.205 52.037 -0.078 0.000 0.781 108 A CB -0.146 18.820 19.000 -0.056 0.000 1.019 108 A HN 2.153 nan 8.150 nan 0.000 0.490 109 A N 1.247 123.977 122.820 -0.149 0.000 2.425 109 A HA 0.675 4.860 4.320 -0.225 0.000 0.249 109 A C 0.916 178.377 177.584 -0.204 0.000 1.084 109 A CA 0.684 52.566 52.037 -0.259 0.000 0.781 109 A CB -0.118 18.776 19.000 -0.176 0.000 1.019 109 A HN 2.678 nan 8.150 nan 0.000 0.490 110 G N -0.205 108.363 108.800 -0.386 0.000 2.332 110 G HA2 0.384 4.209 3.960 -0.225 0.000 0.265 110 G HA3 0.384 4.209 3.960 -0.225 0.000 0.265 110 G C 0.017 174.845 174.900 -0.119 0.000 1.329 110 G CA 0.379 45.424 45.100 -0.092 0.000 0.949 110 G HN 1.631 nan 8.290 nan 0.000 0.476 111 T N -1.932 112.633 114.554 0.019 0.000 3.269 111 T HA 0.512 4.727 4.350 -0.225 0.000 0.269 111 T C 1.084 175.783 174.700 -0.002 0.000 0.993 111 T CA 0.982 63.097 62.100 0.025 0.000 0.909 111 T CB 0.553 69.468 68.868 0.077 0.000 1.115 111 T HN 1.653 nan 8.240 nan 0.000 0.543 112 G N 2.398 111.181 108.800 -0.028 0.000 3.213 112 G HA2 0.452 4.277 3.960 -0.225 0.000 0.263 112 G HA3 0.452 4.277 3.960 -0.225 0.000 0.263 112 G C 0.164 175.051 174.900 -0.021 0.000 0.829 112 G CA -0.331 44.755 45.100 -0.023 0.000 1.983 112 G HN 0.678 nan 8.290 nan 0.000 0.616 113 T N -3.194 111.354 114.554 -0.010 0.000 2.901 113 T HA 0.472 4.688 4.350 -0.225 0.000 0.293 113 T C 1.388 176.088 174.700 0.001 0.000 1.084 113 T CA 0.107 62.206 62.100 -0.002 0.000 1.008 113 T CB 1.569 70.439 68.868 0.004 0.000 1.170 113 T HN 0.155 nan 8.240 nan 0.000 0.509 114 T N -2.585 111.970 114.554 0.002 0.000 3.007 114 T HA -0.046 4.169 4.350 -0.225 0.000 0.270 114 T C 1.434 176.140 174.700 0.010 0.000 1.107 114 T CA 0.768 62.868 62.100 0.000 0.000 1.118 114 T CB -0.605 68.261 68.868 -0.003 0.000 0.889 114 T HN 0.669 nan 8.240 nan 0.000 0.506 115 c N 0.503 119.114 118.600 0.017 0.000 3.491 115 c HA 0.677 5.113 4.570 -0.225 0.000 0.298 115 c C 2.028 176.135 174.090 0.028 0.000 1.424 115 c CA -0.051 56.294 56.329 0.026 0.000 1.772 115 c CB -0.891 41.638 42.510 0.032 0.000 2.447 115 c HN 0.897 nan 8.230 nan 0.000 0.670 116 G N 1.486 110.301 108.800 0.025 0.000 2.159 116 G HA2 -0.216 3.610 3.960 -0.225 0.000 0.256 116 G HA3 -0.216 3.610 3.960 -0.225 0.000 0.256 116 G C 0.225 175.156 174.900 0.050 0.000 0.977 116 G CA 0.555 45.675 45.100 0.033 0.000 0.652 116 G HN 0.563 nan 8.290 nan 0.000 0.531 117 S N -0.570 115.160 115.700 0.049 0.000 2.584 117 S HA 0.466 4.801 4.470 -0.225 0.000 0.270 117 S C -0.022 174.633 174.600 0.092 0.000 1.346 117 S CA -0.124 58.120 58.200 0.072 0.000 1.018 117 S CB 0.921 64.156 63.200 0.058 0.000 0.899 117 S HN 0.633 nan 8.310 nan 0.000 0.542 118 Y N 1.413 121.708 120.300 -0.008 0.000 2.352 118 Y HA 0.534 4.950 4.550 -0.224 0.000 0.326 118 Y C 0.020 175.883 175.900 -0.061 0.000 1.166 118 Y CA -0.907 57.173 58.100 -0.033 0.000 1.182 118 Y CB 0.655 39.091 38.460 -0.040 0.000 1.216 118 Y HN 0.894 nan 8.280 nan 0.000 0.474 119 C N 3.724 122.446 119.300 -0.963 0.000 3.239 119 C HA 0.590 4.916 4.460 -0.225 0.000 0.317 119 C C -1.428 172.882 174.990 -1.133 0.000 1.310 119 C CA -1.057 57.446 59.018 -0.858 0.000 1.371 119 C CB 1.356 28.779 27.740 -0.529 0.000 1.714 119 C HN 0.932 nan 8.230 nan 0.000 0.473 120 N N 1.528 119.725 118.700 -0.838 0.000 2.762 120 N HA 0.456 5.061 4.740 -0.225 0.000 0.252 120 N C -2.046 173.169 175.510 -0.492 0.000 1.269 120 N CA -1.955 50.779 53.050 -0.528 0.000 0.799 120 N CB 1.220 39.572 38.487 -0.225 0.000 1.173 120 N HN 0.449 nan 8.380 nan 0.000 0.516 121 P HA -0.048 nan 4.420 nan 0.000 0.216 121 P C 1.359 178.544 177.300 -0.192 0.000 1.150 121 P CA 1.257 64.201 63.100 -0.260 0.000 0.843 121 P CB 0.139 31.780 31.700 -0.099 0.000 0.787 122 G N -0.896 107.807 108.800 -0.162 0.000 2.469 122 G HA2 -0.219 3.606 3.960 -0.225 0.000 0.220 122 G HA3 -0.219 3.606 3.960 -0.225 0.000 0.220 122 G C 1.254 176.082 174.900 -0.120 0.000 1.136 122 G CA 0.966 45.995 45.100 -0.118 0.000 0.759 122 G HN 0.272 nan 8.290 nan 0.000 0.562 123 S N -0.373 115.242 115.700 -0.141 0.000 2.602 123 S HA 0.326 4.661 4.470 -0.225 0.000 0.240 123 S C 0.533 175.048 174.600 -0.142 0.000 0.992 123 S CA -0.533 57.597 58.200 -0.117 0.000 0.971 123 S CB 0.510 63.658 63.200 -0.087 0.000 0.855 123 S HN 0.323 nan 8.310 nan 0.000 0.481 124 R N 2.026 122.393 120.500 -0.223 0.000 3.416 124 R HA -0.151 4.054 4.340 -0.225 0.000 0.263 124 R C -0.939 175.324 176.300 -0.062 0.000 1.053 124 R CA 0.553 56.490 56.100 -0.272 0.000 0.705 124 R CB -2.330 27.715 30.300 -0.425 0.000 1.124 124 R HN 0.541 nan 8.270 nan 0.000 0.444 125 E N 0.113 120.133 120.200 -0.300 0.000 2.133 125 E HA 0.344 4.559 4.350 -0.225 0.000 0.274 125 E C -0.569 175.716 176.600 -0.524 0.000 0.930 125 E CA -0.476 55.820 56.400 -0.173 0.000 0.770 125 E CB 0.735 30.380 29.700 -0.092 0.000 1.104 125 E HN 0.077 nan 8.360 nan 0.000 0.403 126 F N 3.857 123.935 119.950 0.213 0.000 2.660 126 F HA 0.231 4.625 4.527 -0.222 0.000 0.352 126 F C -1.585 174.299 175.800 0.140 0.000 1.257 126 F CA -1.820 56.279 58.000 0.165 0.000 1.200 126 F CB 1.310 40.455 39.000 0.241 0.000 1.473 126 F HN 0.359 nan 8.300 nan 0.000 0.561 127 P HA -0.190 nan 4.420 nan 0.000 0.223 127 P C 1.272 178.645 177.300 0.123 0.000 1.144 127 P CA 1.136 64.331 63.100 0.159 0.000 0.783 127 P CB 0.296 32.081 31.700 0.142 0.000 0.771 128 A N -0.707 122.184 122.820 0.120 0.000 2.206 128 A HA 0.077 4.262 4.320 -0.225 0.000 0.211 128 A C 2.163 179.751 177.584 0.008 0.000 1.158 128 A CA 0.640 52.715 52.037 0.064 0.000 0.761 128 A CB -0.929 18.104 19.000 0.055 0.000 0.801 128 A HN 0.079 nan 8.150 nan 0.000 0.473 129 V N 0.527 120.430 119.914 -0.018 0.000 2.403 129 V HA 0.055 4.041 4.120 -0.225 0.000 0.239 129 V C -1.487 174.555 176.094 -0.088 0.000 1.041 129 V CA 1.141 63.342 62.300 -0.165 0.000 1.051 129 V CB -0.703 30.799 31.823 -0.534 0.000 0.704 129 V HN 0.495 nan 8.190 nan 0.000 0.472 130 P HA 0.425 nan 4.420 nan 0.000 0.296 130 P C -2.010 175.420 177.300 0.216 0.000 1.310 130 P CA -0.246 62.919 63.100 0.109 0.000 0.900 130 P CB 1.767 33.569 31.700 0.170 0.000 1.111 131 Y N -0.624 119.908 120.300 0.387 0.000 2.536 131 Y HA 0.545 4.959 4.550 -0.226 0.000 0.347 131 Y C 0.705 176.876 175.900 0.452 0.000 1.000 131 Y CA -0.491 57.878 58.100 0.448 0.000 1.051 131 Y CB 2.463 41.175 38.460 0.420 0.000 1.259 131 Y HN 0.309 nan 8.280 nan 0.000 0.468 132 S N -0.281 115.791 115.700 0.619 0.000 2.709 132 S HA 0.628 4.963 4.470 -0.225 0.000 0.302 132 S C 0.790 175.675 174.600 0.475 0.000 1.127 132 S CA -0.187 58.221 58.200 0.346 0.000 0.905 132 S CB 1.610 64.763 63.200 -0.079 0.000 1.151 132 S HN 0.808 nan 8.310 nan 0.000 0.510 133 A N 0.856 123.813 122.820 0.227 0.000 1.948 133 A HA -0.149 4.036 4.320 -0.225 0.000 0.220 133 A C 1.628 179.490 177.584 0.462 0.000 1.177 133 A CA 2.164 54.383 52.037 0.304 0.000 0.636 133 A CB -0.924 18.127 19.000 0.084 0.000 0.815 133 A HN 0.945 nan 8.150 nan 0.000 0.449 134 W N 0.053 121.475 121.300 0.202 0.000 2.961 134 W HA 0.188 4.713 4.660 -0.226 0.000 0.240 134 W C -0.172 176.409 176.519 0.103 0.000 1.305 134 W CA 0.034 57.458 57.345 0.132 0.000 1.465 134 W CB -0.898 28.604 29.460 0.070 0.000 1.135 134 W HN 0.252 nan 8.180 nan 0.000 0.688 135 D N -0.241 120.479 120.400 0.534 0.000 2.340 135 D HA 0.097 4.602 4.640 -0.225 0.000 0.217 135 D C -0.427 175.659 176.300 -0.358 0.000 1.081 135 D CA 0.320 54.367 54.000 0.078 0.000 0.842 135 D CB -0.152 40.688 40.800 0.066 0.000 0.934 135 D HN 0.042 nan 8.370 nan 0.000 0.511 136 F N 0.042 120.059 119.950 0.112 0.000 2.594 136 F HA 0.319 4.710 4.527 -0.226 0.000 0.335 136 F C 1.460 177.307 175.800 0.078 0.000 1.058 136 F CA -1.049 56.986 58.000 0.058 0.000 0.981 136 F CB 0.853 39.893 39.000 0.067 0.000 1.289 136 F HN -0.379 nan 8.300 nan 0.000 0.490 137 N N 0.557 119.415 118.700 0.263 0.000 2.383 137 N HA -0.017 4.588 4.740 -0.225 0.000 0.192 137 N C 0.546 176.154 175.510 0.163 0.000 1.141 137 N CA 0.388 53.548 53.050 0.183 0.000 0.851 137 N CB -0.348 38.235 38.487 0.160 0.000 0.976 137 N HN 0.627 nan 8.380 nan 0.000 0.465 138 D N -0.027 120.478 120.400 0.175 0.000 2.158 138 D HA -0.130 4.375 4.640 -0.225 0.000 0.197 138 D C 1.839 178.199 176.300 0.100 0.000 0.995 138 D CA 1.285 55.354 54.000 0.115 0.000 0.846 138 D CB -0.228 40.628 40.800 0.094 0.000 0.941 138 D HN 0.299 nan 8.370 nan 0.000 0.456 139 G N -0.290 108.580 108.800 0.116 0.000 2.920 139 G HA2 -0.151 3.674 3.960 -0.225 0.000 0.208 139 G HA3 -0.151 3.674 3.960 -0.225 0.000 0.208 139 G C 1.308 176.261 174.900 0.089 0.000 1.159 139 G CA 0.095 45.253 45.100 0.096 0.000 0.784 139 G HN 0.189 nan 8.290 nan 0.000 0.535 140 K N -0.702 119.761 120.400 0.105 0.000 2.365 140 K HA 0.116 4.301 4.320 -0.225 0.000 0.195 140 K C 0.586 177.256 176.600 0.117 0.000 1.079 140 K CA -0.295 56.059 56.287 0.112 0.000 0.979 140 K CB 0.217 32.799 32.500 0.137 0.000 0.929 140 K HN 0.170 nan 8.250 nan 0.000 0.523 141 c N 2.312 120.976 118.600 0.106 0.000 2.585 141 c HA 0.252 4.687 4.570 -0.225 0.000 0.406 141 c C 0.841 174.969 174.090 0.064 0.000 1.312 141 c CA -0.191 56.193 56.329 0.091 0.000 1.924 141 c CB -0.071 42.483 42.510 0.073 0.000 2.578 141 c HN 0.423 nan 8.230 nan 0.000 0.580 142 K N 2.570 123.005 120.400 0.057 0.000 2.358 142 K HA 0.088 4.273 4.320 -0.225 0.000 0.197 142 K C 0.847 177.461 176.600 0.023 0.000 1.025 142 K CA 0.135 56.442 56.287 0.034 0.000 1.104 142 K CB 0.249 32.763 32.500 0.024 0.000 0.855 142 K HN 0.888 nan 8.250 nan 0.000 0.531 143 T N -2.153 112.415 114.554 0.022 0.000 2.897 143 T HA 0.345 4.561 4.350 -0.225 0.000 0.294 143 T C 1.364 176.070 174.700 0.009 0.000 1.004 143 T CA -0.415 61.692 62.100 0.011 0.000 1.106 143 T CB 1.843 70.713 68.868 0.003 0.000 0.949 143 T HN 0.055 nan 8.240 nan 0.000 0.520 144 A N 2.735 125.558 122.820 0.006 0.000 1.940 144 A HA -0.065 4.120 4.320 -0.225 0.000 0.219 144 A C 2.562 180.146 177.584 0.000 0.000 1.176 144 A CA 1.959 53.998 52.037 0.003 0.000 0.631 144 A CB -1.233 17.769 19.000 0.002 0.000 0.814 144 A HN 1.193 nan 8.150 nan 0.000 0.446 145 S N -2.274 113.425 115.700 -0.002 0.000 2.496 145 S HA 0.343 4.678 4.470 -0.225 0.000 0.224 145 S C 1.582 176.177 174.600 -0.010 0.000 0.996 145 S CA 1.178 59.374 58.200 -0.007 0.000 0.927 145 S CB -0.269 62.925 63.200 -0.009 0.000 0.774 145 S HN 1.947 nan 8.310 nan 0.000 0.524 146 G N 0.232 109.029 108.800 -0.004 0.000 2.179 146 G HA2 -0.090 3.736 3.960 -0.225 0.000 0.260 146 G HA3 -0.090 3.736 3.960 -0.225 0.000 0.260 146 G C 0.371 175.264 174.900 -0.013 0.000 0.977 146 G CA 0.054 45.154 45.100 -0.002 0.000 0.641 146 G HN 1.146 nan 8.290 nan 0.000 0.533 147 G N -0.970 107.816 108.800 -0.024 0.000 2.820 147 G HA2 0.679 4.504 3.960 -0.225 0.000 0.291 147 G HA3 0.679 4.504 3.960 -0.225 0.000 0.291 147 G C -0.105 174.755 174.900 -0.066 0.000 1.323 147 G CA -1.053 44.020 45.100 -0.045 0.000 1.055 147 G HN 0.603 nan 8.290 nan 0.000 0.520 148 I N 0.751 121.251 120.570 -0.118 0.000 2.379 148 I HA 0.146 4.181 4.170 -0.225 0.000 0.290 148 I C 0.797 176.834 176.117 -0.133 0.000 1.063 148 I CA 0.186 61.346 61.300 -0.234 0.000 1.351 148 I CB 1.246 38.917 38.000 -0.548 0.000 1.410 148 I HN 0.692 nan 8.210 nan 0.000 0.505 149 E N 2.812 122.961 120.200 -0.084 0.000 2.206 149 E HA 0.031 4.247 4.350 -0.225 0.000 0.195 149 E C 0.477 177.121 176.600 0.074 0.000 0.935 149 E CA 0.214 56.626 56.400 0.020 0.000 0.875 149 E CB 0.554 30.262 29.700 0.013 0.000 0.841 149 E HN 0.536 nan 8.360 nan 0.000 0.477 150 S N -0.311 115.399 115.700 0.016 0.000 2.498 150 S HA 0.225 4.560 4.470 -0.225 0.000 0.317 150 S C -0.382 174.235 174.600 0.028 0.000 1.090 150 S CA -0.616 57.632 58.200 0.079 0.000 1.089 150 S CB 0.354 63.585 63.200 0.052 0.000 0.997 150 S HN 0.175 nan 8.310 nan 0.000 0.470 151 Y N 3.680 123.990 120.300 0.017 0.000 2.477 151 Y HA 0.234 4.648 4.550 -0.226 0.000 0.303 151 Y C 1.757 177.657 175.900 0.000 0.000 1.202 151 Y CA -0.211 57.895 58.100 0.011 0.000 1.282 151 Y CB 0.151 38.617 38.460 0.010 0.000 1.071 151 Y HN 0.619 nan 8.280 nan 0.000 0.510 152 N N -0.379 118.386 118.700 0.107 0.000 2.282 152 N HA -0.053 4.552 4.740 -0.225 0.000 0.185 152 N C -0.289 175.252 175.510 0.052 0.000 1.099 152 N CA 0.427 53.520 53.050 0.071 0.000 0.878 152 N CB 0.288 38.816 38.487 0.069 0.000 0.993 152 N HN 0.238 nan 8.380 nan 0.000 0.481 153 D N 1.564 121.989 120.400 0.042 0.000 2.380 153 D HA 0.198 4.703 4.640 -0.225 0.000 0.230 153 D C -1.801 174.523 176.300 0.040 0.000 1.154 153 D CA -2.158 51.887 54.000 0.075 0.000 0.859 153 D CB 1.672 42.519 40.800 0.079 0.000 1.045 153 D HN -0.056 nan 8.370 nan 0.000 0.495 154 P HA -0.149 nan 4.420 nan 0.000 0.219 154 P C 0.679 177.812 177.300 -0.278 0.000 1.146 154 P CA 1.075 64.081 63.100 -0.157 0.000 0.808 154 P CB 0.049 31.677 31.700 -0.119 0.000 0.779 155 Y N 0.502 120.830 120.300 0.046 0.000 2.163 155 Y HA -0.207 4.209 4.550 -0.223 0.000 0.288 155 Y C 2.707 178.624 175.900 0.029 0.000 1.136 155 Y CA 1.569 59.770 58.100 0.168 0.000 1.147 155 Y CB -1.325 37.275 38.460 0.232 0.000 0.987 155 Y HN 0.103 nan 8.280 nan 0.000 0.509 156 Q N 0.373 120.253 119.800 0.133 0.000 2.230 156 Q HA -0.087 4.118 4.340 -0.225 0.000 0.202 156 Q C 1.948 177.894 176.000 -0.090 0.000 0.963 156 Q CA 1.741 57.559 55.803 0.026 0.000 0.866 156 Q CB -0.861 27.876 28.738 -0.002 0.000 0.931 156 Q HN 0.453 nan 8.270 nan 0.000 0.452 157 V N -1.318 118.498 119.914 -0.165 0.000 2.490 157 V HA -0.115 3.870 4.120 -0.225 0.000 0.250 157 V C 1.841 177.859 176.094 -0.127 0.000 1.061 157 V CA 1.551 63.734 62.300 -0.195 0.000 1.064 157 V CB -0.453 31.225 31.823 -0.242 0.000 0.670 157 V HN 0.111 nan 8.190 nan 0.000 0.461 158 R N 0.358 120.675 120.500 -0.305 0.000 2.175 158 R HA 0.174 4.379 4.340 -0.225 0.000 0.202 158 R C 1.679 177.922 176.300 -0.095 0.000 1.018 158 R CA 1.100 56.968 56.100 -0.387 0.000 1.029 158 R CB -0.357 29.200 30.300 -1.239 0.000 0.959 158 R HN 0.540 nan 8.270 nan 0.000 0.480 159 D N -1.196 119.222 120.400 0.030 0.000 2.366 159 D HA 0.100 4.605 4.640 -0.225 0.000 0.205 159 D C 0.115 176.474 176.300 0.099 0.000 1.022 159 D CA 0.302 54.392 54.000 0.149 0.000 0.868 159 D CB 0.261 41.217 40.800 0.260 0.000 0.953 159 D HN 0.067 nan 8.370 nan 0.000 0.514 160 c N 0.688 119.314 118.600 0.043 0.000 2.354 160 c HA 0.411 4.847 4.570 -0.225 0.000 0.381 160 c C 0.470 174.554 174.090 -0.010 0.000 1.240 160 c CA -0.897 55.443 56.329 0.019 0.000 2.089 160 c CB 1.056 43.557 42.510 -0.013 0.000 2.234 160 c HN 0.133 nan 8.230 nan 0.000 0.544 161 Q N 0.937 120.723 119.800 -0.023 0.000 2.296 161 Q HA 0.271 4.476 4.340 -0.225 0.000 0.262 161 Q C -0.496 175.429 176.000 -0.125 0.000 0.981 161 Q CA 0.095 55.865 55.803 -0.054 0.000 0.905 161 Q CB 0.569 29.282 28.738 -0.042 0.000 1.186 161 Q HN 0.541 nan 8.270 nan 0.000 0.399 162 L N 5.044 126.144 121.223 -0.206 0.000 2.515 162 L HA 0.012 4.218 4.340 -0.225 0.000 0.281 162 L C 0.174 176.912 176.870 -0.220 0.000 1.131 162 L CA -0.237 54.416 54.840 -0.311 0.000 0.905 162 L CB 0.125 41.865 42.059 -0.531 0.000 1.246 162 L HN 0.772 nan 8.230 nan 0.000 0.463 163 V N 2.508 122.340 119.914 -0.137 0.000 5.482 163 V HA -0.286 3.699 4.120 -0.225 0.000 0.262 163 V C 1.112 177.130 176.094 -0.127 0.000 0.664 163 V CA 0.904 63.135 62.300 -0.114 0.000 0.609 163 V CB -2.572 29.177 31.823 -0.123 0.000 0.306 163 V HN 1.319 nan 8.190 nan 0.000 0.731 164 G N -0.131 108.606 108.800 -0.106 0.000 2.199 164 G HA2 -0.258 3.567 3.960 -0.225 0.000 0.254 164 G HA3 -0.258 3.567 3.960 -0.225 0.000 0.254 164 G C 0.105 174.953 174.900 -0.087 0.000 0.982 164 G CA 0.088 45.136 45.100 -0.087 0.000 0.632 164 G HN 1.358 nan 8.290 nan 0.000 0.529 165 L N 1.624 122.764 121.223 -0.138 0.000 2.500 165 L HA 0.265 4.470 4.340 -0.225 0.000 0.272 165 L C 1.276 178.135 176.870 -0.017 0.000 1.149 165 L CA -0.390 54.367 54.840 -0.139 0.000 0.897 165 L CB 0.465 42.257 42.059 -0.445 0.000 1.178 165 L HN 0.117 nan 8.230 nan 0.000 0.473 166 L N 3.744 124.997 121.223 0.050 0.000 2.615 166 L HA -0.045 4.160 4.340 -0.225 0.000 0.271 166 L C 0.313 177.360 176.870 0.295 0.000 1.183 166 L CA 0.210 55.101 54.840 0.085 0.000 0.933 166 L CB -0.065 41.944 42.059 -0.082 0.000 1.199 166 L HN 0.554 nan 8.230 nan 0.000 0.487 167 D N 3.448 124.025 120.400 0.295 0.000 2.339 167 D HA 0.254 4.759 4.640 -0.225 0.000 0.241 167 D C -0.293 176.162 176.300 0.258 0.000 1.183 167 D CA -0.503 53.652 54.000 0.258 0.000 0.859 167 D CB 0.761 41.654 40.800 0.154 0.000 1.067 167 D HN 0.110 nan 8.370 nan 0.000 0.484 168 L N 2.833 124.078 121.223 0.036 0.000 2.456 168 L HA 0.259 4.464 4.340 -0.225 0.000 0.272 168 L C 0.466 177.248 176.870 -0.147 0.000 1.189 168 L CA -0.212 54.441 54.840 -0.313 0.000 0.846 168 L CB 0.358 42.194 42.059 -0.372 0.000 1.111 168 L HN 0.528 nan 8.230 nan 0.000 0.475 169 A N 5.653 128.353 122.820 -0.200 0.000 2.990 169 A HA 0.230 4.415 4.320 -0.225 0.000 0.282 169 A C 1.187 178.748 177.584 -0.039 0.000 1.688 169 A CA -0.243 51.765 52.037 -0.049 0.000 1.391 169 A CB -0.852 18.131 19.000 -0.028 0.000 1.112 169 A HN 0.822 nan 8.150 nan 0.000 0.588 170 L N 0.732 121.958 121.223 0.005 0.000 2.642 170 L HA -0.123 4.083 4.340 -0.225 0.000 0.236 170 L C 2.536 179.424 176.870 0.030 0.000 1.169 170 L CA 1.066 55.918 54.840 0.020 0.000 0.851 170 L CB 0.005 42.102 42.059 0.063 0.000 0.968 170 L HN 0.848 nan 8.230 nan 0.000 0.453 171 E N 0.355 120.571 120.200 0.026 0.000 2.318 171 E HA -0.075 4.140 4.350 -0.225 0.000 0.193 171 E C 0.330 176.922 176.600 -0.015 0.000 0.998 171 E CA 0.145 56.542 56.400 -0.004 0.000 0.859 171 E CB 0.038 29.724 29.700 -0.024 0.000 0.812 171 E HN 0.323 nan 8.360 nan 0.000 0.492 172 K N 1.727 122.122 120.400 -0.008 0.000 2.368 172 K HA 0.003 4.188 4.320 -0.225 0.000 0.282 172 K C 0.235 176.844 176.600 0.016 0.000 1.035 172 K CA 0.301 56.586 56.287 -0.003 0.000 0.973 172 K CB 0.899 33.404 32.500 0.008 0.000 0.957 172 K HN -0.049 nan 8.250 nan 0.000 0.474 173 D N 2.031 122.440 120.400 0.015 0.000 2.218 173 D HA -0.219 4.286 4.640 -0.225 0.000 0.204 173 D C 1.437 177.764 176.300 0.045 0.000 0.976 173 D CA 1.233 55.243 54.000 0.016 0.000 0.853 173 D CB 0.075 40.880 40.800 0.009 0.000 0.939 173 D HN 0.621 nan 8.370 nan 0.000 0.481 174 Y N 0.233 120.516 120.300 -0.028 0.000 2.145 174 Y HA -0.181 4.235 4.550 -0.223 0.000 0.286 174 Y C 2.065 178.001 175.900 0.060 0.000 1.145 174 Y CA 1.423 59.528 58.100 0.008 0.000 1.148 174 Y CB -0.464 37.997 38.460 0.002 0.000 0.981 174 Y HN -0.088 nan 8.280 nan 0.000 0.507 175 V N 0.516 120.488 119.914 0.096 0.000 2.307 175 V HA -0.294 3.691 4.120 -0.225 0.000 0.245 175 V C 2.396 178.469 176.094 -0.034 0.000 1.045 175 V CA 2.264 64.601 62.300 0.062 0.000 1.024 175 V CB -0.631 31.195 31.823 0.006 0.000 0.651 175 V HN 0.287 nan 8.190 nan 0.000 0.449 176 R N 0.163 120.637 120.500 -0.044 0.000 2.091 176 R HA -0.150 4.056 4.340 -0.225 0.000 0.238 176 R C 2.533 178.766 176.300 -0.112 0.000 1.136 176 R CA 1.883 57.943 56.100 -0.068 0.000 0.959 176 R CB -0.479 29.792 30.300 -0.047 0.000 0.856 176 R HN 0.472 nan 8.270 nan 0.000 0.437 177 S N 0.088 115.710 115.700 -0.129 0.000 2.406 177 S HA -0.105 4.230 4.470 -0.225 0.000 0.228 177 S C 1.694 176.162 174.600 -0.220 0.000 1.020 177 S CA 0.949 59.054 58.200 -0.158 0.000 0.965 177 S CB -0.097 63.023 63.200 -0.134 0.000 0.798 177 S HN 0.162 nan 8.310 nan 0.000 0.488 178 M N 1.812 121.239 119.600 -0.289 0.000 2.117 178 M HA 0.017 4.362 4.480 -0.225 0.000 0.262 178 M C 1.545 177.656 176.300 -0.314 0.000 1.065 178 M CA 1.371 56.487 55.300 -0.307 0.000 1.114 178 M CB -0.493 31.909 32.600 -0.330 0.000 1.361 178 M HN 0.149 nan 8.290 nan 0.000 0.408 179 I N 0.013 120.423 120.570 -0.266 0.000 2.202 179 I HA -0.191 3.844 4.170 -0.225 0.000 0.242 179 I C 2.426 178.361 176.117 -0.303 0.000 1.091 179 I CA 1.546 62.640 61.300 -0.343 0.000 1.368 179 I CB -1.959 35.922 38.000 -0.199 0.000 1.058 179 I HN 0.326 nan 8.210 nan 0.000 0.410 180 A N 0.558 123.228 122.820 -0.249 0.000 1.972 180 A HA -0.220 3.966 4.320 -0.225 0.000 0.219 180 A C 1.954 179.379 177.584 -0.264 0.000 1.169 180 A CA 1.886 53.770 52.037 -0.256 0.000 0.635 180 A CB -0.589 18.293 19.000 -0.198 0.000 0.810 180 A HN 0.355 nan 8.150 nan 0.000 0.446 181 D N -1.685 118.582 120.400 -0.223 0.000 2.117 181 D HA -0.160 4.346 4.640 -0.225 0.000 0.197 181 D C 1.642 177.847 176.300 -0.158 0.000 0.987 181 D CA 1.557 55.450 54.000 -0.178 0.000 0.829 181 D CB -0.437 40.282 40.800 -0.136 0.000 0.961 181 D HN 0.718 nan 8.370 nan 0.000 0.460 182 Y N 1.195 121.280 120.300 -0.359 0.000 2.133 182 Y HA -0.160 4.254 4.550 -0.228 0.000 0.287 182 Y C 2.165 177.896 175.900 -0.283 0.000 1.134 182 Y CA 1.264 59.151 58.100 -0.356 0.000 1.133 182 Y CB -0.217 37.836 38.460 -0.678 0.000 0.987 182 Y HN -0.113 nan 8.280 nan 0.000 0.502 183 L N 0.534 121.404 121.223 -0.588 0.000 2.083 183 L HA -0.244 3.961 4.340 -0.225 0.000 0.209 183 L C 2.070 178.750 176.870 -0.316 0.000 1.083 183 L CA 1.223 55.658 54.840 -0.674 0.000 0.752 183 L CB -0.705 40.868 42.059 -0.810 0.000 0.899 183 L HN 0.336 nan 8.230 nan 0.000 0.433 184 N N 0.347 118.855 118.700 -0.320 0.000 2.244 184 N HA -0.176 4.430 4.740 -0.225 0.000 0.183 184 N C 1.769 177.190 175.510 -0.149 0.000 1.016 184 N CA 0.985 53.841 53.050 -0.323 0.000 0.866 184 N CB -0.093 37.996 38.487 -0.663 0.000 0.980 184 N HN 0.342 nan 8.380 nan 0.000 0.430 185 K N 0.588 120.912 120.400 -0.127 0.000 2.057 185 K HA -0.100 4.085 4.320 -0.225 0.000 0.207 185 K C 1.527 178.120 176.600 -0.011 0.000 1.049 185 K CA 0.912 57.178 56.287 -0.036 0.000 0.931 185 K CB 0.044 32.532 32.500 -0.021 0.000 0.714 185 K HN -0.068 nan 8.250 nan 0.000 0.440 186 L N 1.340 122.519 121.223 -0.075 0.000 2.056 186 L HA -0.103 4.102 4.340 -0.225 0.000 0.207 186 L C 2.229 179.136 176.870 0.062 0.000 1.078 186 L CA 1.443 56.286 54.840 0.005 0.000 0.749 186 L CB -0.574 41.466 42.059 -0.031 0.000 0.901 186 L HN 0.221 nan 8.230 nan 0.000 0.433 187 I N -0.293 120.320 120.570 0.072 0.000 2.208 187 I HA -0.303 3.732 4.170 -0.225 0.000 0.245 187 I C 1.982 178.162 176.117 0.106 0.000 1.097 187 I CA 1.248 62.582 61.300 0.057 0.000 1.363 187 I CB -0.398 37.646 38.000 0.073 0.000 1.051 187 I HN 0.264 nan 8.210 nan 0.000 0.413 188 D N 0.766 121.245 120.400 0.132 0.000 2.178 188 D HA -0.137 4.369 4.640 -0.225 0.000 0.201 188 D C 2.159 178.565 176.300 0.175 0.000 0.980 188 D CA 1.038 55.137 54.000 0.166 0.000 0.842 188 D CB -0.107 40.793 40.800 0.166 0.000 0.948 188 D HN 0.212 nan 8.370 nan 0.000 0.472 189 I N -0.349 120.314 120.570 0.154 0.000 2.361 189 I HA -0.072 3.964 4.170 -0.225 0.000 0.251 189 I C 1.834 178.066 176.117 0.192 0.000 1.133 189 I CA 1.528 62.930 61.300 0.171 0.000 1.413 189 I CB -0.706 37.404 38.000 0.185 0.000 1.073 189 I HN 0.204 nan 8.210 nan 0.000 0.424 190 G N -0.362 108.529 108.800 0.153 0.000 2.321 190 G HA2 -0.127 3.698 3.960 -0.225 0.000 0.174 190 G HA3 -0.127 3.698 3.960 -0.225 0.000 0.174 190 G C 0.200 175.063 174.900 -0.062 0.000 1.008 190 G CA -0.176 45.000 45.100 0.126 0.000 0.739 190 G HN 0.060 nan 8.290 nan 0.000 0.502 191 V N 1.313 121.155 119.914 -0.120 0.000 2.763 191 V HA 0.424 4.410 4.120 -0.225 0.000 0.306 191 V C 1.699 177.567 176.094 -0.376 0.000 1.059 191 V CA 1.174 63.297 62.300 -0.294 0.000 1.138 191 V CB 1.478 33.126 31.823 -0.291 0.000 0.940 191 V HN 0.783 nan 8.190 nan 0.000 0.489 192 A N 3.158 125.662 122.820 -0.526 0.000 2.147 192 A HA 0.639 4.824 4.320 -0.225 0.000 0.211 192 A C 0.954 178.302 177.584 -0.392 0.000 1.160 192 A CA 0.874 52.599 52.037 -0.519 0.000 0.781 192 A CB -0.009 18.738 19.000 -0.420 0.000 0.842 192 A HN 1.331 nan 8.150 nan 0.000 0.475 193 G N -2.094 106.376 108.800 -0.551 0.000 2.321 193 G HA2 0.474 4.299 3.960 -0.225 0.000 0.296 193 G HA3 0.474 4.299 3.960 -0.225 0.000 0.296 193 G C -1.573 172.832 174.900 -0.824 0.000 1.287 193 G CA -0.730 44.145 45.100 -0.375 0.000 0.846 193 G HN 0.218 nan 8.290 nan 0.000 0.508 194 F N -0.445 119.475 119.950 -0.050 0.000 2.601 194 F HA 0.682 5.072 4.527 -0.228 0.000 0.309 194 F C 0.246 175.559 175.800 -0.813 0.000 1.089 194 F CA -0.882 56.950 58.000 -0.281 0.000 0.940 194 F CB 2.523 41.377 39.000 -0.242 0.000 1.273 194 F HN 0.501 nan 8.300 nan 0.000 0.450 195 R N 3.192 123.275 120.500 -0.695 0.000 2.221 195 R HA 0.479 4.684 4.340 -0.225 0.000 0.327 195 R C -1.205 174.890 176.300 -0.341 0.000 1.033 195 R CA -0.458 55.006 56.100 -1.061 0.000 0.887 195 R CB 0.439 30.367 30.300 -0.619 0.000 1.057 195 R HN 0.575 nan 8.270 nan 0.000 0.455 196 I N 4.552 124.961 120.570 -0.269 0.000 2.281 196 I HA 0.059 4.095 4.170 -0.225 0.000 0.293 196 I C 0.236 176.343 176.117 -0.018 0.000 1.085 196 I CA -0.472 60.767 61.300 -0.101 0.000 1.257 196 I CB 0.201 38.148 38.000 -0.087 0.000 1.430 196 I HN 0.704 nan 8.210 nan 0.000 0.489 197 D N 5.502 125.938 120.400 0.061 0.000 2.423 197 D HA 0.270 4.775 4.640 -0.225 0.000 0.238 197 D C 1.017 177.405 176.300 0.148 0.000 1.142 197 D CA 0.500 54.596 54.000 0.160 0.000 0.884 197 D CB 0.826 41.800 40.800 0.289 0.000 1.199 197 D HN 0.766 nan 8.370 nan 0.000 0.438 198 A N 2.585 125.516 122.820 0.184 0.000 2.745 198 A HA -0.250 3.935 4.320 -0.225 0.000 0.296 198 A C 1.837 179.493 177.584 0.119 0.000 1.500 198 A CA 1.219 53.398 52.037 0.237 0.000 0.766 198 A CB -2.080 17.143 19.000 0.371 0.000 1.030 198 A HN 0.451 nan 8.150 nan 0.000 0.489 199 S N -0.666 115.016 115.700 -0.031 0.000 2.399 199 S HA -0.175 4.160 4.470 -0.225 0.000 0.231 199 S C 1.803 176.219 174.600 -0.307 0.000 1.022 199 S CA 1.612 59.712 58.200 -0.167 0.000 0.983 199 S CB -0.159 62.852 63.200 -0.315 0.000 0.803 199 S HN 0.865 nan 8.310 nan 0.000 0.480 200 K N 0.588 120.744 120.400 -0.407 0.000 2.211 200 K HA -0.154 4.031 4.320 -0.225 0.000 0.204 200 K C 0.950 177.272 176.600 -0.463 0.000 1.047 200 K CA 1.345 57.362 56.287 -0.450 0.000 0.935 200 K CB -0.116 32.081 32.500 -0.506 0.000 0.728 200 K HN 0.491 nan 8.250 nan 0.000 0.452 201 H N -0.843 118.191 119.070 -0.059 0.000 2.536 201 H HA 0.227 4.646 4.556 -0.228 0.000 0.276 201 H C -0.337 174.929 175.328 -0.104 0.000 1.019 201 H CA 0.020 56.017 56.048 -0.084 0.000 1.159 201 H CB 0.189 29.940 29.762 -0.018 0.000 1.373 201 H HN 0.051 nan 8.280 nan 0.000 0.584 202 M N -0.517 119.067 119.600 -0.026 0.000 2.518 202 M HA 0.217 4.562 4.480 -0.225 0.000 0.300 202 M C -1.204 175.084 176.300 -0.019 0.000 1.175 202 M CA -0.865 54.437 55.300 0.002 0.000 0.890 202 M CB 2.336 34.996 32.600 0.101 0.000 1.710 202 M HN 0.127 nan 8.290 nan 0.000 0.453 203 W N 2.145 123.461 121.300 0.026 0.000 2.216 203 W HA 0.232 4.758 4.660 -0.222 0.000 0.326 203 W C -1.787 174.690 176.519 -0.070 0.000 1.319 203 W CA -0.900 56.411 57.345 -0.057 0.000 1.213 203 W CB -0.233 29.173 29.460 -0.091 0.000 1.171 203 W HN 0.480 nan 8.180 nan 0.000 0.557 204 P HA -0.222 nan 4.420 nan 0.000 0.217 204 P C 1.693 178.995 177.300 0.004 0.000 1.151 204 P CA 2.528 65.530 63.100 -0.163 0.000 0.849 204 P CB 0.092 31.537 31.700 -0.425 0.000 0.787 205 G N -0.911 107.913 108.800 0.040 0.000 2.448 205 G HA2 -0.196 3.629 3.960 -0.225 0.000 0.218 205 G HA3 -0.196 3.629 3.960 -0.225 0.000 0.218 205 G C 1.188 176.109 174.900 0.034 0.000 1.135 205 G CA 0.600 45.711 45.100 0.019 0.000 0.784 205 G HN 0.184 nan 8.290 nan 0.000 0.543 206 D N 0.554 121.009 120.400 0.090 0.000 2.149 206 D HA -0.005 4.501 4.640 -0.225 0.000 0.201 206 D C 2.545 178.875 176.300 0.050 0.000 0.972 206 D CA 0.241 54.285 54.000 0.074 0.000 0.835 206 D CB -0.041 40.843 40.800 0.140 0.000 0.966 206 D HN 0.340 nan 8.370 nan 0.000 0.476 207 I N 0.615 121.229 120.570 0.074 0.000 2.179 207 I HA -0.267 3.768 4.170 -0.225 0.000 0.242 207 I C 2.294 178.421 176.117 0.016 0.000 1.088 207 I CA 0.923 62.252 61.300 0.050 0.000 1.357 207 I CB -0.096 37.967 38.000 0.104 0.000 1.051 207 I HN -0.091 nan 8.210 nan 0.000 0.409 208 K N 1.682 122.095 120.400 0.023 0.000 2.063 208 K HA -0.164 4.021 4.320 -0.225 0.000 0.208 208 K C 2.043 178.635 176.600 -0.012 0.000 1.048 208 K CA 1.849 58.139 56.287 0.005 0.000 0.928 208 K CB -0.474 32.031 32.500 0.008 0.000 0.713 208 K HN 0.293 nan 8.250 nan 0.000 0.442 209 A N -0.134 122.679 122.820 -0.012 0.000 1.940 209 A HA -0.108 4.077 4.320 -0.225 0.000 0.219 209 A C 2.303 179.864 177.584 -0.039 0.000 1.176 209 A CA 1.855 53.879 52.037 -0.023 0.000 0.631 209 A CB -0.630 18.358 19.000 -0.020 0.000 0.814 209 A HN 0.142 nan 8.150 nan 0.000 0.446 210 V N -0.461 119.424 119.914 -0.048 0.000 2.323 210 V HA -0.170 3.815 4.120 -0.225 0.000 0.244 210 V C 2.424 178.460 176.094 -0.097 0.000 1.041 210 V CA 1.606 63.856 62.300 -0.083 0.000 1.025 210 V CB -0.698 31.065 31.823 -0.099 0.000 0.656 210 V HN 0.462 nan 8.190 nan 0.000 0.451 211 L N 0.128 121.304 121.223 -0.079 0.000 2.079 211 L HA -0.170 4.035 4.340 -0.225 0.000 0.210 211 L C 2.064 178.901 176.870 -0.054 0.000 1.081 211 L CA 1.758 56.553 54.840 -0.074 0.000 0.752 211 L CB -1.135 40.892 42.059 -0.053 0.000 0.896 211 L HN 0.319 nan 8.230 nan 0.000 0.433 212 D N -0.341 120.035 120.400 -0.041 0.000 2.309 212 D HA -0.139 4.366 4.640 -0.225 0.000 0.212 212 D C 1.943 178.228 176.300 -0.025 0.000 0.968 212 D CA 0.811 54.796 54.000 -0.026 0.000 0.882 212 D CB 0.032 40.821 40.800 -0.019 0.000 0.918 212 D HN 0.344 nan 8.370 nan 0.000 0.503 213 K N -0.218 120.154 120.400 -0.046 0.000 2.426 213 K HA 0.129 4.314 4.320 -0.225 0.000 0.193 213 K C 0.575 177.138 176.600 -0.061 0.000 1.028 213 K CA -0.016 56.242 56.287 -0.049 0.000 1.047 213 K CB 0.484 32.937 32.500 -0.078 0.000 0.821 213 K HN 0.105 nan 8.250 nan 0.000 0.513 214 L N 1.495 122.678 121.223 -0.067 0.000 2.397 214 L HA 0.134 4.339 4.340 -0.225 0.000 0.271 214 L C 0.541 177.438 176.870 0.045 0.000 1.148 214 L CA -0.383 54.409 54.840 -0.079 0.000 0.825 214 L CB 0.366 42.386 42.059 -0.065 0.000 1.117 214 L HN 0.203 nan 8.230 nan 0.000 0.456 215 H N 1.360 120.417 119.070 -0.022 0.000 2.757 215 H HA 0.087 4.508 4.556 -0.224 0.000 0.370 215 H C -0.063 175.253 175.328 -0.020 0.000 1.172 215 H CA -0.890 55.149 56.048 -0.015 0.000 1.426 215 H CB 0.653 30.411 29.762 -0.007 0.000 1.438 215 H HN 0.535 nan 8.280 nan 0.000 0.612 216 N N 0.859 119.624 118.700 0.109 0.000 2.399 216 N HA 0.055 4.660 4.740 -0.225 0.000 0.250 216 N C -0.029 175.493 175.510 0.020 0.000 1.272 216 N CA -0.265 52.803 53.050 0.030 0.000 0.928 216 N CB 0.609 39.104 38.487 0.013 0.000 1.158 216 N HN 0.319 nan 8.380 nan 0.000 0.463 217 L N 1.004 122.184 121.223 -0.072 0.000 2.482 217 L HA 0.047 4.252 4.340 -0.225 0.000 0.273 217 L C 1.255 178.185 176.870 0.100 0.000 1.228 217 L CA -0.326 54.432 54.840 -0.137 0.000 0.827 217 L CB 0.091 41.745 42.059 -0.674 0.000 1.099 217 L HN 0.474 nan 8.230 nan 0.000 0.494 218 N N 1.147 119.999 118.700 0.254 0.000 2.414 218 N HA -0.073 4.533 4.740 -0.225 0.000 0.268 218 N C 0.980 176.698 175.510 0.346 0.000 1.286 218 N CA 0.296 53.535 53.050 0.315 0.000 0.896 218 N CB 1.041 39.791 38.487 0.438 0.000 1.093 218 N HN 0.690 nan 8.380 nan 0.000 0.480 219 T N 0.451 115.091 114.554 0.142 0.000 3.155 219 T HA -0.009 4.207 4.350 -0.225 0.000 0.264 219 T C 1.192 175.855 174.700 -0.062 0.000 1.160 219 T CA 0.426 62.572 62.100 0.077 0.000 1.075 219 T CB -0.018 68.863 68.868 0.022 0.000 0.921 219 T HN 0.402 nan 8.240 nan 0.000 0.533 220 N N 0.198 118.771 118.700 -0.212 0.000 2.396 220 N HA -0.012 4.593 4.740 -0.225 0.000 0.180 220 N C 0.715 175.803 175.510 -0.704 0.000 1.028 220 N CA 0.929 53.627 53.050 -0.588 0.000 0.893 220 N CB -0.020 37.843 38.487 -1.039 0.000 0.967 220 N HN 0.662 nan 8.380 nan 0.000 0.440 221 W N -0.990 120.226 121.300 -0.140 0.000 2.661 221 W HA 0.281 4.811 4.660 -0.216 0.000 0.288 221 W C -0.312 175.850 176.519 -0.595 0.000 1.014 221 W CA -0.218 56.873 57.345 -0.424 0.000 1.396 221 W CB 0.173 29.224 29.460 -0.682 0.000 0.963 221 W HN -0.187 nan 8.180 nan 0.000 0.584 222 F N 1.670 121.718 119.950 0.164 0.000 2.561 222 F HA 0.523 4.912 4.527 -0.229 0.000 0.321 222 F C -1.849 173.975 175.800 0.041 0.000 1.065 222 F CA -2.681 55.372 58.000 0.090 0.000 0.934 222 F CB 0.325 39.373 39.000 0.080 0.000 1.215 222 F HN -0.458 nan 8.300 nan 0.000 0.471 223 P HA 0.160 nan 4.420 nan 0.000 0.272 223 P C -0.711 176.654 177.300 0.108 0.000 1.230 223 P CA -0.339 62.831 63.100 0.115 0.000 0.788 223 P CB 0.489 32.239 31.700 0.084 0.000 0.949 224 A N 1.260 124.118 122.820 0.063 0.000 2.520 224 A HA 0.392 4.577 4.320 -0.225 0.000 0.235 224 A C 1.461 179.068 177.584 0.038 0.000 1.065 224 A CA 0.731 52.795 52.037 0.045 0.000 0.764 224 A CB -1.427 17.586 19.000 0.022 0.000 1.002 224 A HN 0.921 nan 8.150 nan 0.000 0.502 225 G N 1.228 110.044 108.800 0.027 0.000 2.148 225 G HA2 -0.197 3.628 3.960 -0.225 0.000 0.254 225 G HA3 -0.197 3.628 3.960 -0.225 0.000 0.254 225 G C 0.380 175.289 174.900 0.014 0.000 0.981 225 G CA 0.414 45.525 45.100 0.018 0.000 0.670 225 G HN 1.193 nan 8.290 nan 0.000 0.528 226 S N -0.329 115.380 115.700 0.014 0.000 2.523 226 S HA 0.574 4.909 4.470 -0.225 0.000 0.275 226 S C 0.508 175.071 174.600 -0.061 0.000 1.281 226 S CA -0.345 57.845 58.200 -0.016 0.000 1.050 226 S CB 1.623 64.816 63.200 -0.012 0.000 0.937 226 S HN 0.634 nan 8.310 nan 0.000 0.492 227 R N 3.506 123.975 120.500 -0.053 0.000 2.428 227 R HA 0.427 4.633 4.340 -0.225 0.000 0.294 227 R C -2.590 173.670 176.300 -0.068 0.000 1.000 227 R CA -1.937 54.134 56.100 -0.048 0.000 0.960 227 R CB 0.583 30.866 30.300 -0.029 0.000 1.076 227 R HN 0.307 nan 8.270 nan 0.000 0.475 228 P HA -0.060 nan 4.420 nan 0.000 0.268 228 P C -0.786 176.563 177.300 0.081 0.000 1.205 228 P CA 0.155 63.235 63.100 -0.034 0.000 0.771 228 P CB 0.371 32.093 31.700 0.037 0.000 0.858 229 F N 4.109 124.032 119.950 -0.045 0.000 2.495 229 F HA 0.238 4.617 4.527 -0.248 0.000 0.365 229 F C -0.081 175.760 175.800 0.069 0.000 1.090 229 F CA -0.411 57.595 58.000 0.009 0.000 1.235 229 F CB 0.339 39.382 39.000 0.072 0.000 1.119 229 F HN 0.106 nan 8.300 nan 0.000 0.562 230 I N 8.435 128.847 120.570 -0.264 0.000 2.418 230 I HA 0.263 4.298 4.170 -0.225 0.000 0.287 230 I C -0.935 174.939 176.117 -0.405 0.000 1.008 230 I CA -0.688 60.431 61.300 -0.301 0.000 1.104 230 I CB 1.234 39.156 38.000 -0.131 0.000 1.264 230 I HN 0.527 nan 8.210 nan 0.000 0.438 231 F N 3.561 123.195 119.950 -0.527 0.000 2.499 231 F HA 0.673 5.060 4.527 -0.234 0.000 0.333 231 F C -0.333 175.379 175.800 -0.147 0.000 1.138 231 F CA -0.904 56.873 58.000 -0.371 0.000 0.945 231 F CB 1.038 39.758 39.000 -0.466 0.000 1.181 231 F HN 0.348 nan 8.300 nan 0.000 0.435 232 Q N 2.627 122.458 119.800 0.052 0.000 2.256 232 Q HA 0.191 4.396 4.340 -0.225 0.000 0.254 232 Q C -0.508 175.526 176.000 0.057 0.000 0.916 232 Q CA -0.677 55.126 55.803 -0.000 0.000 0.932 232 Q CB 2.101 30.829 28.738 -0.018 0.000 1.207 232 Q HN 0.699 nan 8.270 nan 0.000 0.426 233 E N 3.043 123.274 120.200 0.051 0.000 2.070 233 E HA 0.208 4.423 4.350 -0.225 0.000 0.282 233 E C -1.376 175.253 176.600 0.047 0.000 1.104 233 E CA -0.196 56.300 56.400 0.159 0.000 0.876 233 E CB 0.520 30.328 29.700 0.181 0.000 1.055 233 E HN 0.317 nan 8.360 nan 0.000 0.401 234 V N 6.322 126.298 119.914 0.104 0.000 2.569 234 V HA 0.277 4.263 4.120 -0.225 0.000 0.301 234 V C -0.621 175.529 176.094 0.094 0.000 1.044 234 V CA -0.852 61.418 62.300 -0.051 0.000 0.874 234 V CB 1.605 33.309 31.823 -0.197 0.000 1.002 234 V HN 0.556 nan 8.190 nan 0.000 0.424 235 I N 4.302 124.818 120.570 -0.090 0.000 2.307 235 I HA 0.535 4.570 4.170 -0.225 0.000 0.289 235 I C -0.309 175.775 176.117 -0.055 0.000 1.021 235 I CA 0.022 61.212 61.300 -0.183 0.000 1.224 235 I CB 1.138 38.842 38.000 -0.493 0.000 1.376 235 I HN 0.620 nan 8.210 nan 0.000 0.470 236 D N 6.652 127.078 120.400 0.044 0.000 2.386 236 D HA 0.236 4.742 4.640 -0.225 0.000 0.247 236 D C -0.197 176.143 176.300 0.068 0.000 1.336 236 D CA -0.355 53.671 54.000 0.043 0.000 0.976 236 D CB 1.049 41.881 40.800 0.053 0.000 1.257 236 D HN 0.152 nan 8.370 nan 0.000 0.570 237 L N 2.549 123.802 121.223 0.050 0.000 2.629 237 L HA 0.498 4.703 4.340 -0.225 0.000 0.230 237 L C 1.137 178.049 176.870 0.070 0.000 1.151 237 L CA 0.611 55.491 54.840 0.066 0.000 0.924 237 L CB -1.163 40.932 42.059 0.060 0.000 1.137 237 L HN 0.747 nan 8.230 nan 0.000 0.457 238 G N -1.208 107.628 108.800 0.061 0.000 2.784 238 G HA2 0.241 4.066 3.960 -0.225 0.000 0.686 238 G HA3 0.241 4.066 3.960 -0.225 0.000 0.686 238 G C 0.504 175.428 174.900 0.040 0.000 1.156 238 G CA -0.311 44.823 45.100 0.058 0.000 0.757 238 G HN 0.537 nan 8.290 nan 0.000 0.642 239 G N -0.054 108.766 108.800 0.033 0.000 2.273 239 G HA2 0.031 3.856 3.960 -0.225 0.000 0.280 239 G HA3 0.031 3.856 3.960 -0.225 0.000 0.280 239 G C 0.236 175.150 174.900 0.023 0.000 1.047 239 G CA 1.754 46.869 45.100 0.025 0.000 0.869 239 G HN 1.321 nan 8.290 nan 0.000 0.502 240 E N -1.483 118.731 120.200 0.025 0.000 2.339 240 E HA 0.783 4.999 4.350 -0.225 0.000 0.262 240 E C 1.523 178.138 176.600 0.025 0.000 0.934 240 E CA -0.221 56.194 56.400 0.025 0.000 0.802 240 E CB 1.187 30.901 29.700 0.023 0.000 1.275 240 E HN 0.445 nan 8.360 nan 0.000 0.427 241 A N 1.968 124.807 122.820 0.030 0.000 1.841 241 A HA -0.091 4.094 4.320 -0.225 0.000 0.216 241 A C 0.762 178.353 177.584 0.012 0.000 1.199 241 A CA 1.187 53.239 52.037 0.025 0.000 0.621 241 A CB -0.522 18.498 19.000 0.033 0.000 0.835 241 A HN 0.469 nan 8.150 nan 0.000 0.445 242 I N 0.622 121.197 120.570 0.008 0.000 2.352 242 I HA 0.265 4.300 4.170 -0.225 0.000 0.290 242 I C -0.276 175.854 176.117 0.021 0.000 1.036 242 I CA 0.119 61.422 61.300 0.004 0.000 1.336 242 I CB 1.262 39.257 38.000 -0.009 0.000 1.407 242 I HN 0.116 nan 8.210 nan 0.000 0.497 243 K N 3.524 123.933 120.400 0.015 0.000 2.123 243 K HA 0.363 4.548 4.320 -0.225 0.000 0.259 243 K C 1.071 177.682 176.600 0.018 0.000 0.960 243 K CA -0.462 55.827 56.287 0.003 0.000 0.872 243 K CB 1.246 33.724 32.500 -0.037 0.000 1.079 243 K HN 0.571 nan 8.250 nan 0.000 0.440 244 S N 0.032 115.739 115.700 0.013 0.000 2.419 244 S HA -0.218 4.117 4.470 -0.225 0.000 0.235 244 S C 1.686 176.104 174.600 -0.303 0.000 1.019 244 S CA 1.441 59.661 58.200 0.035 0.000 0.982 244 S CB -0.621 62.655 63.200 0.127 0.000 0.789 244 S HN 0.631 nan 8.310 nan 0.000 0.490 245 S N 1.918 117.219 115.700 -0.666 0.000 2.469 245 S HA -0.100 4.235 4.470 -0.225 0.000 0.238 245 S C 1.519 175.664 174.600 -0.758 0.000 0.998 245 S CA 0.951 58.251 58.200 -1.499 0.000 0.957 245 S CB -0.667 62.073 63.200 -0.767 0.000 0.764 245 S HN 0.713 nan 8.310 nan 0.000 0.514 246 E N 0.005 119.994 120.200 -0.351 0.000 2.333 246 E HA -0.093 4.122 4.350 -0.225 0.000 0.198 246 E C 0.580 176.925 176.600 -0.424 0.000 1.007 246 E CA 0.998 57.197 56.400 -0.334 0.000 0.845 246 E CB -0.232 29.247 29.700 -0.368 0.000 0.766 246 E HN 0.818 nan 8.360 nan 0.000 0.507 247 Y N -1.703 118.511 120.300 -0.143 0.000 2.467 247 Y HA 0.094 4.514 4.550 -0.216 0.000 0.250 247 Y C 1.157 177.193 175.900 0.226 0.000 1.155 247 Y CA -0.486 57.635 58.100 0.034 0.000 1.249 247 Y CB 0.369 38.861 38.460 0.054 0.000 1.146 247 Y HN -0.006 nan 8.280 nan 0.000 0.524 248 F N -0.085 119.990 119.950 0.207 0.000 2.307 248 F HA -0.086 4.303 4.527 -0.230 0.000 0.301 248 F C 2.225 178.189 175.800 0.273 0.000 1.076 248 F CA 0.934 59.067 58.000 0.223 0.000 1.383 248 F CB -1.220 37.863 39.000 0.138 0.000 1.055 248 F HN 0.105 nan 8.300 nan 0.000 0.526 249 G N -0.641 108.372 108.800 0.356 0.000 2.572 249 G HA2 -0.179 3.646 3.960 -0.225 0.000 0.216 249 G HA3 -0.179 3.646 3.960 -0.225 0.000 0.216 249 G C 1.556 176.571 174.900 0.192 0.000 1.133 249 G CA 0.355 45.614 45.100 0.265 0.000 0.791 249 G HN 0.248 nan 8.290 nan 0.000 0.538 250 N N 0.399 119.206 118.700 0.179 0.000 2.405 250 N HA 0.243 4.848 4.740 -0.225 0.000 0.175 250 N C 1.139 176.625 175.510 -0.039 0.000 1.051 250 N CA 1.003 54.097 53.050 0.073 0.000 0.899 250 N CB 0.980 39.540 38.487 0.121 0.000 1.000 250 N HN 0.449 nan 8.380 nan 0.000 0.451 251 G N -0.353 108.469 108.800 0.036 0.000 2.350 251 G HA2 0.066 3.891 3.960 -0.225 0.000 0.276 251 G HA3 0.066 3.891 3.960 -0.225 0.000 0.276 251 G C -1.246 173.838 174.900 0.306 0.000 1.313 251 G CA -0.933 44.101 45.100 -0.111 0.000 0.903 251 G HN -0.017 nan 8.290 nan 0.000 0.490 252 R N -1.219 119.430 120.500 0.249 0.000 2.726 252 R HA 0.604 4.809 4.340 -0.225 0.000 0.272 252 R C -0.520 175.921 176.300 0.235 0.000 1.097 252 R CA -0.270 55.984 56.100 0.258 0.000 1.198 252 R CB 0.946 31.365 30.300 0.199 0.000 1.114 252 R HN 0.355 nan 8.270 nan 0.000 0.550 253 V N 0.339 120.400 119.914 0.246 0.000 2.789 253 V HA 0.159 4.144 4.120 -0.225 0.000 0.311 253 V C -0.101 176.124 176.094 0.218 0.000 1.073 253 V CA -1.024 61.431 62.300 0.258 0.000 0.921 253 V CB 2.160 34.207 31.823 0.374 0.000 1.009 253 V HN 0.964 nan 8.190 nan 0.000 0.426 254 T N 0.379 115.073 114.554 0.235 0.000 2.867 254 T HA 0.243 4.458 4.350 -0.225 0.000 0.297 254 T C -0.088 174.706 174.700 0.158 0.000 0.989 254 T CA -0.201 62.034 62.100 0.225 0.000 1.159 254 T CB 0.741 69.769 68.868 0.266 0.000 0.928 254 T HN 0.681 nan 8.240 nan 0.000 0.538 255 E N 2.456 122.641 120.200 -0.025 0.000 1.986 255 E HA 0.300 4.515 4.350 -0.225 0.000 0.264 255 E C -0.344 176.058 176.600 -0.330 0.000 1.023 255 E CA -1.029 55.307 56.400 -0.106 0.000 0.834 255 E CB -0.604 29.025 29.700 -0.118 0.000 1.111 255 E HN 0.670 nan 8.360 nan 0.000 0.417 256 F N 2.426 122.308 119.950 -0.112 0.000 2.604 256 F HA 0.017 4.436 4.527 -0.181 0.000 0.298 256 F C 1.721 177.401 175.800 -0.200 0.000 1.131 256 F CA 0.696 58.620 58.000 -0.127 0.000 1.457 256 F CB 0.182 39.209 39.000 0.045 0.000 1.095 256 F HN 0.381 nan 8.300 nan 0.000 0.574 257 K N -0.955 119.353 120.400 -0.153 0.000 2.211 257 K HA -0.219 3.966 4.320 -0.225 0.000 0.203 257 K C 1.765 178.078 176.600 -0.478 0.000 1.050 257 K CA 1.152 57.282 56.287 -0.263 0.000 0.945 257 K CB -0.378 31.888 32.500 -0.390 0.000 0.732 257 K HN 0.252 nan 8.250 nan 0.000 0.451 258 Y N 1.226 121.010 120.300 -0.861 0.000 2.049 258 Y HA -0.241 4.188 4.550 -0.201 0.000 0.277 258 Y C 2.406 178.185 175.900 -0.203 0.000 1.143 258 Y CA 2.090 59.770 58.100 -0.700 0.000 1.115 258 Y CB -0.739 37.325 38.460 -0.660 0.000 0.975 258 Y HN 0.050 nan 8.280 nan 0.000 0.487 259 G N -0.899 107.880 108.800 -0.035 0.000 2.422 259 G HA2 -0.154 3.671 3.960 -0.225 0.000 0.218 259 G HA3 -0.154 3.671 3.960 -0.225 0.000 0.218 259 G C 1.750 176.668 174.900 0.031 0.000 1.140 259 G CA 0.778 45.894 45.100 0.026 0.000 0.775 259 G HN 0.621 nan 8.290 nan 0.000 0.545 260 A N 0.907 123.753 122.820 0.043 0.000 1.877 260 A HA 0.023 4.208 4.320 -0.225 0.000 0.216 260 A C 2.393 180.035 177.584 0.097 0.000 1.186 260 A CA 1.771 53.862 52.037 0.090 0.000 0.620 260 A CB -0.252 18.817 19.000 0.114 0.000 0.822 260 A HN 0.192 nan 8.150 nan 0.000 0.443 261 K N -0.335 120.144 120.400 0.131 0.000 2.062 261 K HA 0.052 4.237 4.320 -0.225 0.000 0.205 261 K C 1.988 178.599 176.600 0.018 0.000 1.051 261 K CA 0.766 57.185 56.287 0.220 0.000 0.941 261 K CB -0.732 32.054 32.500 0.475 0.000 0.719 261 K HN 0.505 nan 8.250 nan 0.000 0.440 262 L N 0.450 121.619 121.223 -0.089 0.000 2.046 262 L HA -0.138 4.067 4.340 -0.225 0.000 0.208 262 L C 2.260 178.943 176.870 -0.312 0.000 1.077 262 L CA 1.664 56.252 54.840 -0.420 0.000 0.747 262 L CB -0.815 40.984 42.059 -0.434 0.000 0.896 262 L HN 0.273 nan 8.230 nan 0.000 0.432 263 G N -1.247 107.451 108.800 -0.169 0.000 2.421 263 G HA2 -0.266 3.559 3.960 -0.225 0.000 0.216 263 G HA3 -0.266 3.559 3.960 -0.225 0.000 0.216 263 G C 1.464 176.202 174.900 -0.270 0.000 1.171 263 G CA 1.230 46.217 45.100 -0.188 0.000 0.775 263 G HN 0.324 nan 8.290 nan 0.000 0.543 264 T N 0.792 115.264 114.554 -0.137 0.000 2.746 264 T HA -0.111 4.105 4.350 -0.225 0.000 0.267 264 T C 2.539 177.172 174.700 -0.111 0.000 1.039 264 T CA 1.249 63.312 62.100 -0.060 0.000 1.142 264 T CB -0.265 68.689 68.868 0.144 0.000 0.866 264 T HN 0.064 nan 8.240 nan 0.000 0.444 265 V N 1.150 120.978 119.914 -0.143 0.000 2.261 265 V HA -0.132 3.853 4.120 -0.225 0.000 0.246 265 V C 2.665 178.578 176.094 -0.301 0.000 1.047 265 V CA 1.366 63.546 62.300 -0.200 0.000 1.015 265 V CB -0.652 30.965 31.823 -0.343 0.000 0.642 265 V HN 0.306 nan 8.190 nan 0.000 0.446 266 V N -0.159 119.528 119.914 -0.378 0.000 2.626 266 V HA -0.194 3.791 4.120 -0.225 0.000 0.252 266 V C 2.383 178.280 176.094 -0.329 0.000 1.067 266 V CA 1.725 63.805 62.300 -0.367 0.000 1.081 266 V CB -0.825 30.778 31.823 -0.367 0.000 0.686 266 V HN 0.476 nan 8.190 nan 0.000 0.468 267 R N -0.188 120.056 120.500 -0.427 0.000 2.299 267 R HA 0.074 4.279 4.340 -0.225 0.000 0.197 267 R C 0.609 176.703 176.300 -0.343 0.000 0.971 267 R CA 0.006 55.764 56.100 -0.569 0.000 1.030 267 R CB -0.076 29.430 30.300 -1.323 0.000 0.932 267 R HN 0.406 nan 8.270 nan 0.000 0.477 268 K N -0.250 120.031 120.400 -0.197 0.000 3.150 268 K HA -0.170 4.015 4.320 -0.225 0.000 0.267 268 K C -1.057 175.662 176.600 0.199 0.000 1.028 268 K CA 0.366 56.636 56.287 -0.028 0.000 0.753 268 K CB -0.863 31.613 32.500 -0.039 0.000 1.288 268 K HN 0.144 nan 8.250 nan 0.000 0.473 269 W N 0.278 121.565 121.300 -0.021 0.000 2.448 269 W HA 0.280 4.808 4.660 -0.221 0.000 0.339 269 W C 1.042 177.572 176.519 0.018 0.000 1.124 269 W CA -1.099 56.246 57.345 -0.001 0.000 1.262 269 W CB 1.038 30.501 29.460 0.005 0.000 1.251 269 W HN 0.182 nan 8.180 nan 0.000 0.597 270 S N 1.307 117.133 115.700 0.210 0.000 3.549 270 S HA -0.102 4.233 4.470 -0.225 0.000 0.366 270 S C 1.074 175.749 174.600 0.126 0.000 1.012 270 S CA 1.637 59.910 58.200 0.122 0.000 1.141 270 S CB -1.488 61.785 63.200 0.121 0.000 0.910 270 S HN 1.526 nan 8.310 nan 0.000 0.471 271 G N -0.491 108.382 108.800 0.121 0.000 2.184 271 G HA2 -0.303 3.523 3.960 -0.225 0.000 0.264 271 G HA3 -0.303 3.523 3.960 -0.225 0.000 0.264 271 G C -0.206 174.791 174.900 0.162 0.000 0.975 271 G CA 0.427 45.601 45.100 0.123 0.000 0.642 271 G HN 0.618 nan 8.290 nan 0.000 0.536 272 E N 0.765 121.060 120.200 0.157 0.000 2.373 272 E HA 0.496 4.711 4.350 -0.225 0.000 0.267 272 E C 0.493 177.040 176.600 -0.088 0.000 1.032 272 E CA 0.325 56.820 56.400 0.158 0.000 0.889 272 E CB 0.889 30.702 29.700 0.188 0.000 0.984 272 E HN 0.530 nan 8.360 nan 0.000 0.425 273 K N 1.753 121.920 120.400 -0.387 0.000 2.426 273 K HA 0.309 4.494 4.320 -0.225 0.000 0.251 273 K C 0.894 177.236 176.600 -0.430 0.000 0.941 273 K CA -0.622 55.343 56.287 -0.536 0.000 0.808 273 K CB 1.973 33.951 32.500 -0.870 0.000 1.265 273 K HN 0.309 nan 8.250 nan 0.000 0.432 274 M N 1.305 120.700 119.600 -0.342 0.000 2.279 274 M HA -0.172 4.173 4.480 -0.225 0.000 0.264 274 M C 1.643 177.868 176.300 -0.126 0.000 1.062 274 M CA 1.873 56.980 55.300 -0.321 0.000 1.099 274 M CB 0.052 32.438 32.600 -0.357 0.000 1.394 274 M HN 0.747 nan 8.290 nan 0.000 0.426 275 S N -0.855 114.778 115.700 -0.112 0.000 2.469 275 S HA -0.170 4.165 4.470 -0.225 0.000 0.238 275 S C 1.509 176.306 174.600 0.328 0.000 0.998 275 S CA 0.800 59.088 58.200 0.147 0.000 0.957 275 S CB -1.072 62.142 63.200 0.023 0.000 0.764 275 S HN 0.696 nan 8.310 nan 0.000 0.514 276 Y N 1.104 121.486 120.300 0.135 0.000 2.583 276 Y HA 0.230 4.644 4.550 -0.226 0.000 0.293 276 Y C 1.685 177.769 175.900 0.306 0.000 1.157 276 Y CA -0.137 58.068 58.100 0.175 0.000 1.315 276 Y CB -0.256 38.320 38.460 0.193 0.000 1.021 276 Y HN 0.273 nan 8.280 nan 0.000 0.536 277 L N 0.437 121.807 121.223 0.246 0.000 2.610 277 L HA -0.107 4.099 4.340 -0.225 0.000 0.232 277 L C 2.291 179.031 176.870 -0.217 0.000 1.149 277 L CA 0.533 55.336 54.840 -0.061 0.000 0.872 277 L CB -0.304 41.434 42.059 -0.533 0.000 0.992 277 L HN 0.176 nan 8.230 nan 0.000 0.447 278 K N 2.111 122.196 120.400 -0.526 0.000 2.113 278 K HA -0.224 3.961 4.320 -0.225 0.000 0.208 278 K C 1.186 177.401 176.600 -0.641 0.000 1.047 278 K CA 2.075 57.552 56.287 -1.350 0.000 0.928 278 K CB -0.072 31.810 32.500 -1.031 0.000 0.716 278 K HN 0.629 nan 8.250 nan 0.000 0.446 279 N N -0.839 117.725 118.700 -0.225 0.000 2.321 279 N HA -0.021 4.584 4.740 -0.225 0.000 0.242 279 N C -0.308 175.202 175.510 0.000 0.000 1.141 279 N CA -0.768 52.197 53.050 -0.142 0.000 0.864 279 N CB -0.038 38.392 38.487 -0.095 0.000 1.100 279 N HN 0.201 nan 8.380 nan 0.000 0.510 280 W N 1.789 122.851 121.300 -0.396 0.000 2.293 280 W HA 0.156 4.674 4.660 -0.237 0.000 0.342 280 W C 0.654 176.770 176.519 -0.671 0.000 1.274 280 W CA 1.968 58.844 57.345 -0.782 0.000 1.290 280 W CB 0.521 29.474 29.460 -0.845 0.000 1.176 280 W HN 0.514 nan 8.180 nan 0.000 0.570 281 G N 3.773 111.738 108.800 -1.393 0.000 2.460 281 G HA2 -0.299 3.526 3.960 -0.225 0.000 0.207 281 G HA3 -0.299 3.526 3.960 -0.225 0.000 0.207 281 G C 0.315 174.700 174.900 -0.859 0.000 1.170 281 G CA 0.126 44.479 45.100 -1.244 0.000 1.151 281 G HN 0.473 nan 8.290 nan 0.000 0.575 282 E N 0.888 120.904 120.200 -0.308 0.000 2.209 282 E HA 0.072 4.287 4.350 -0.225 0.000 0.196 282 E C 2.496 178.972 176.600 -0.205 0.000 0.993 282 E CA 1.721 58.037 56.400 -0.141 0.000 0.819 282 E CB -0.552 29.150 29.700 0.004 0.000 0.745 282 E HN 0.844 nan 8.360 nan 0.000 0.477 283 G N -0.419 108.249 108.800 -0.222 0.000 2.470 283 G HA2 -0.217 3.608 3.960 -0.225 0.000 0.220 283 G HA3 -0.217 3.608 3.960 -0.225 0.000 0.220 283 G C 0.490 175.262 174.900 -0.215 0.000 1.121 283 G CA 0.292 45.291 45.100 -0.167 0.000 0.766 283 G HN 0.260 nan 8.290 nan 0.000 0.553 284 W N -0.026 120.852 121.300 -0.704 0.000 3.330 284 W HA 0.446 4.976 4.660 -0.217 0.000 0.348 284 W C 1.627 177.797 176.519 -0.582 0.000 1.205 284 W CA -0.258 56.624 57.345 -0.771 0.000 1.841 284 W CB 0.088 28.762 29.460 -1.309 0.000 1.084 284 W HN 0.299 nan 8.180 nan 0.000 0.665 285 G N -0.533 108.137 108.800 -0.217 0.000 2.141 285 G HA2 -0.285 3.540 3.960 -0.225 0.000 0.242 285 G HA3 -0.285 3.540 3.960 -0.225 0.000 0.242 285 G C 0.278 175.300 174.900 0.203 0.000 0.982 285 G CA -0.595 44.502 45.100 -0.005 0.000 0.662 285 G HN 0.235 nan 8.290 nan 0.000 0.527 286 F N 1.089 120.987 119.950 -0.086 0.000 2.403 286 F HA 0.522 4.922 4.527 -0.212 0.000 0.320 286 F C 1.819 177.667 175.800 0.080 0.000 1.176 286 F CA -0.759 57.200 58.000 -0.069 0.000 1.206 286 F CB 0.466 39.256 39.000 -0.349 0.000 1.235 286 F HN 0.252 nan 8.300 nan 0.000 0.565 287 M N 1.052 120.880 119.600 0.381 0.000 2.167 287 M HA 0.324 4.669 4.480 -0.225 0.000 0.300 287 M C -2.699 173.749 176.300 0.246 0.000 1.171 287 M CA -1.521 53.978 55.300 0.332 0.000 1.171 287 M CB -0.623 32.208 32.600 0.384 0.000 1.396 287 M HN 0.082 nan 8.290 nan 0.000 0.466 288 P HA 0.008 nan 4.420 nan 0.000 0.265 288 P C 0.253 177.463 177.300 -0.151 0.000 1.193 288 P CA 0.142 63.213 63.100 -0.048 0.000 0.765 288 P CB 0.826 32.407 31.700 -0.198 0.000 0.823 289 S N 2.830 118.420 115.700 -0.184 0.000 2.374 289 S HA -0.213 4.122 4.470 -0.225 0.000 0.227 289 S C 1.301 175.664 174.600 -0.394 0.000 1.037 289 S CA 2.068 59.924 58.200 -0.573 0.000 1.024 289 S CB -0.947 62.026 63.200 -0.379 0.000 0.861 289 S HN 0.632 nan 8.310 nan 0.000 0.456 290 D N -0.278 119.959 120.400 -0.271 0.000 2.378 290 D HA -0.031 4.474 4.640 -0.225 0.000 0.227 290 D C 1.453 177.590 176.300 -0.272 0.000 1.012 290 D CA 0.367 54.225 54.000 -0.238 0.000 0.905 290 D CB -0.224 40.436 40.800 -0.234 0.000 0.895 290 D HN 0.304 nan 8.370 nan 0.000 0.532 291 R N -0.343 119.966 120.500 -0.318 0.000 2.509 291 R HA 0.428 4.633 4.340 -0.225 0.000 0.297 291 R C 0.066 176.295 176.300 -0.118 0.000 0.951 291 R CA -0.042 55.879 56.100 -0.298 0.000 1.103 291 R CB 0.776 30.603 30.300 -0.788 0.000 1.283 291 R HN 0.184 nan 8.270 nan 0.000 0.534 292 A N 1.480 124.211 122.820 -0.150 0.000 2.301 292 A HA 0.561 4.746 4.320 -0.225 0.000 0.312 292 A C -0.692 176.871 177.584 -0.035 0.000 1.182 292 A CA -0.470 51.515 52.037 -0.087 0.000 0.826 292 A CB 0.740 19.627 19.000 -0.188 0.000 1.134 292 A HN 0.200 nan 8.150 nan 0.000 0.501 293 L N 4.247 125.481 121.223 0.019 0.000 2.298 293 L HA 0.668 4.873 4.340 -0.225 0.000 0.284 293 L C -0.286 176.577 176.870 -0.013 0.000 1.013 293 L CA -0.451 54.404 54.840 0.026 0.000 0.824 293 L CB 1.526 43.568 42.059 -0.029 0.000 1.221 293 L HN 0.706 nan 8.230 nan 0.000 0.418 294 V N 2.296 122.124 119.914 -0.144 0.000 2.994 294 V HA 0.841 4.826 4.120 -0.225 0.000 0.318 294 V C -0.724 175.233 176.094 -0.228 0.000 1.085 294 V CA -0.658 61.355 62.300 -0.478 0.000 0.998 294 V CB 1.694 32.916 31.823 -1.002 0.000 1.063 294 V HN 0.801 nan 8.190 nan 0.000 0.447 295 F N -0.839 118.874 119.950 -0.396 0.000 2.769 295 F HA 0.719 5.255 4.527 0.017 0.000 0.313 295 F C -0.044 175.751 175.800 -0.008 0.000 1.146 295 F CA -0.848 57.043 58.000 -0.182 0.000 0.934 295 F CB 0.782 39.689 39.000 -0.155 0.000 1.283 295 F HN 0.253 nan 8.300 nan 0.000 0.443 296 V N 0.010 120.041 119.914 0.195 0.000 2.446 296 V HA 0.042 4.027 4.120 -0.225 0.000 0.244 296 V C 0.053 176.322 176.094 0.292 0.000 1.039 296 V CA 1.936 64.352 62.300 0.194 0.000 1.045 296 V CB -0.497 31.391 31.823 0.109 0.000 0.681 296 V HN 0.900 nan 8.190 nan 0.000 0.459 297 D N -0.451 120.205 120.400 0.428 0.000 2.596 297 D HA 0.283 4.788 4.640 -0.225 0.000 0.234 297 D C -1.019 175.491 176.300 0.351 0.000 1.181 297 D CA -0.631 53.610 54.000 0.402 0.000 0.856 297 D CB 1.751 42.742 40.800 0.317 0.000 1.498 297 D HN 0.256 nan 8.370 nan 0.000 0.446 298 N N -1.501 117.310 118.700 0.185 0.000 2.701 298 N HA 0.139 4.744 4.740 -0.225 0.000 0.290 298 N C 0.853 176.267 175.510 -0.159 0.000 1.338 298 N CA -0.408 52.604 53.050 -0.063 0.000 0.799 298 N CB 0.522 38.818 38.487 -0.319 0.000 1.491 298 N HN 0.653 nan 8.380 nan 0.000 0.540 299 H N -1.959 116.925 119.070 -0.312 0.000 2.457 299 H HA -0.035 4.359 4.556 -0.269 0.000 0.297 299 H C 0.872 175.774 175.328 -0.711 0.000 1.092 299 H CA 1.980 57.557 56.048 -0.786 0.000 1.309 299 H CB -0.011 28.925 29.762 -1.377 0.000 1.382 299 H HN 0.719 nan 8.280 nan 0.000 0.535 300 D N 0.618 120.404 120.400 -1.023 0.000 2.202 300 D HA -0.152 4.353 4.640 -0.225 0.000 0.214 300 D C 1.971 178.093 176.300 -0.296 0.000 0.967 300 D CA 1.115 54.728 54.000 -0.645 0.000 0.871 300 D CB -0.219 40.272 40.800 -0.515 0.000 1.020 300 D HN 0.510 nan 8.370 nan 0.000 0.474 301 N N 0.669 119.281 118.700 -0.147 0.000 2.550 301 N HA -0.180 4.425 4.740 -0.225 0.000 0.186 301 N C 1.394 176.927 175.510 0.037 0.000 1.110 301 N CA 0.921 53.964 53.050 -0.012 0.000 0.912 301 N CB -0.831 37.740 38.487 0.140 0.000 0.968 301 N HN 0.524 nan 8.380 nan 0.000 0.448 302 Q N -0.144 119.667 119.800 0.017 0.000 2.436 302 Q HA 0.050 4.255 4.340 -0.225 0.000 0.209 302 Q C 1.340 177.467 176.000 0.212 0.000 0.965 302 Q CA 0.585 56.459 55.803 0.117 0.000 0.910 302 Q CB -0.154 28.656 28.738 0.120 0.000 0.980 302 Q HN 0.261 nan 8.270 nan 0.000 0.491 303 R N -0.199 120.362 120.500 0.101 0.000 2.313 303 R HA 0.120 4.325 4.340 -0.225 0.000 0.199 303 R C 0.919 177.328 176.300 0.182 0.000 0.958 303 R CA 0.628 56.840 56.100 0.186 0.000 1.047 303 R CB 0.365 30.678 30.300 0.020 0.000 0.955 303 R HN 0.576 nan 8.270 nan 0.000 0.481 304 G N 0.700 109.577 108.800 0.129 0.000 2.232 304 G HA2 -0.285 3.540 3.960 -0.225 0.000 0.226 304 G HA3 -0.285 3.540 3.960 -0.225 0.000 0.226 304 G C 0.234 175.269 174.900 0.225 0.000 0.996 304 G CA 0.290 45.519 45.100 0.216 0.000 0.626 304 G HN 0.657 nan 8.290 nan 0.000 0.509 305 H N -1.010 118.152 119.070 0.153 0.000 2.651 305 H HA 0.644 5.070 4.556 -0.217 0.000 0.241 305 H C 0.874 176.246 175.328 0.073 0.000 1.225 305 H CA 0.150 56.265 56.048 0.112 0.000 0.942 305 H CB 0.102 29.928 29.762 0.107 0.000 1.996 305 H HN 0.583 nan 8.280 nan 0.000 0.600 306 G N 0.278 109.068 108.800 -0.017 0.000 2.736 306 G HA2 0.559 4.384 3.960 -0.225 0.000 0.229 306 G HA3 0.559 4.384 3.960 -0.225 0.000 0.229 306 G C -0.417 174.492 174.900 0.015 0.000 1.380 306 G CA -0.798 44.282 45.100 -0.034 0.000 1.040 306 G HN 0.531 nan 8.290 nan 0.000 0.568 307 A N -1.276 121.533 122.820 -0.018 0.000 2.484 307 A HA 0.521 4.707 4.320 -0.225 0.000 0.268 307 A C 1.316 178.984 177.584 0.140 0.000 1.114 307 A CA 1.161 53.211 52.037 0.020 0.000 0.780 307 A CB -0.689 18.261 19.000 -0.084 0.000 1.061 307 A HN 2.411 nan 8.150 nan 0.000 0.505 308 G N 1.686 110.558 108.800 0.120 0.000 2.218 308 G HA2 0.159 3.984 3.960 -0.225 0.000 0.216 308 G HA3 0.159 3.984 3.960 -0.225 0.000 0.216 308 G C 1.710 176.704 174.900 0.156 0.000 0.994 308 G CA 0.685 45.871 45.100 0.143 0.000 0.637 308 G HN 2.725 nan 8.290 nan 0.000 0.505 309 G N 0.329 109.216 108.800 0.145 0.000 2.634 309 G HA2 -0.094 3.731 3.960 -0.225 0.000 0.309 309 G HA3 -0.094 3.731 3.960 -0.225 0.000 0.309 309 G C 1.640 176.661 174.900 0.202 0.000 1.265 309 G CA 2.753 47.955 45.100 0.170 0.000 0.998 309 G HN 2.075 nan 8.290 nan 0.000 0.551 310 S N 0.214 116.060 115.700 0.242 0.000 2.515 310 S HA 0.054 4.389 4.470 -0.225 0.000 0.231 310 S C 2.369 177.175 174.600 0.344 0.000 0.987 310 S CA 1.852 60.230 58.200 0.296 0.000 0.936 310 S CB -0.297 63.087 63.200 0.306 0.000 0.766 310 S HN 1.943 nan 8.310 nan 0.000 0.528 311 S N 1.162 117.057 115.700 0.324 0.000 2.453 311 S HA 0.131 4.466 4.470 -0.225 0.000 0.231 311 S C 0.565 175.148 174.600 -0.027 0.000 1.005 311 S CA -0.273 57.987 58.200 0.099 0.000 0.949 311 S CB -0.900 62.408 63.200 0.181 0.000 0.774 311 S HN 0.409 nan 8.310 nan 0.000 0.510 312 I N 2.543 123.161 120.570 0.080 0.000 2.752 312 I HA 0.093 4.128 4.170 -0.225 0.000 0.289 312 I C 0.202 176.362 176.117 0.071 0.000 1.197 312 I CA 0.345 61.700 61.300 0.091 0.000 1.432 312 I CB 0.125 38.213 38.000 0.147 0.000 1.359 312 I HN 0.262 nan 8.210 nan 0.000 0.571 313 L N 6.575 127.856 121.223 0.097 0.000 2.334 313 L HA 0.578 4.783 4.340 -0.225 0.000 0.277 313 L C 0.515 177.521 176.870 0.227 0.000 1.075 313 L CA -0.225 54.704 54.840 0.148 0.000 0.804 313 L CB 1.294 43.464 42.059 0.187 0.000 1.174 313 L HN 0.822 nan 8.230 nan 0.000 0.438 314 T N -1.834 112.711 114.554 -0.015 0.000 2.778 314 T HA 0.312 4.527 4.350 -0.225 0.000 0.293 314 T C 0.722 174.949 174.700 -0.789 0.000 1.144 314 T CA -0.616 61.205 62.100 -0.466 0.000 1.010 314 T CB 0.695 69.422 68.868 -0.235 0.000 1.325 314 T HN 0.417 nan 8.240 nan 0.000 0.515 315 F N -1.103 118.346 119.950 -0.835 0.000 2.307 315 F HA 0.173 4.558 4.527 -0.237 0.000 0.301 315 F C 1.641 177.382 175.800 -0.098 0.000 1.076 315 F CA 0.075 57.810 58.000 -0.440 0.000 1.383 315 F CB -0.963 37.781 39.000 -0.426 0.000 1.055 315 F HN 0.553 nan 8.300 nan 0.000 0.526 316 W N 1.688 122.523 121.300 -0.775 0.000 2.465 316 W HA -0.071 4.456 4.660 -0.223 0.000 0.268 316 W C 0.484 176.917 176.519 -0.142 0.000 1.242 316 W CA 0.703 57.775 57.345 -0.454 0.000 1.248 316 W CB -0.097 29.033 29.460 -0.551 0.000 1.118 316 W HN 0.035 nan 8.180 nan 0.000 0.587 317 D N -0.280 120.187 120.400 0.111 0.000 3.018 317 D HA 0.263 4.768 4.640 -0.225 0.000 0.331 317 D C 1.268 177.686 176.300 0.197 0.000 1.334 317 D CA 0.119 54.192 54.000 0.123 0.000 0.900 317 D CB 0.427 41.274 40.800 0.077 0.000 1.059 317 D HN 0.007 nan 8.370 nan 0.000 0.498 318 A N 1.312 124.274 122.820 0.236 0.000 1.903 318 A HA -0.304 3.882 4.320 -0.225 0.000 0.219 318 A C 2.213 179.974 177.584 0.295 0.000 1.191 318 A CA 1.593 53.832 52.037 0.336 0.000 0.638 318 A CB -0.380 18.678 19.000 0.096 0.000 0.823 318 A HN 0.314 nan 8.150 nan 0.000 0.451 319 R N -1.256 119.340 120.500 0.161 0.000 2.080 319 R HA -0.127 4.078 4.340 -0.225 0.000 0.236 319 R C 1.931 178.326 176.300 0.159 0.000 1.137 319 R CA 1.729 57.913 56.100 0.141 0.000 0.943 319 R CB -0.386 29.963 30.300 0.081 0.000 0.846 319 R HN 0.390 nan 8.270 nan 0.000 0.431 320 L N -0.200 121.096 121.223 0.121 0.000 2.141 320 L HA -0.131 4.074 4.340 -0.225 0.000 0.209 320 L C 2.050 178.988 176.870 0.114 0.000 1.094 320 L CA 1.474 56.349 54.840 0.058 0.000 0.763 320 L CB -1.011 41.047 42.059 -0.003 0.000 0.908 320 L HN 0.253 nan 8.230 nan 0.000 0.437 321 Y N 0.626 120.981 120.300 0.092 0.000 2.145 321 Y HA -0.270 4.132 4.550 -0.246 0.000 0.286 321 Y C 2.474 178.474 175.900 0.167 0.000 1.145 321 Y CA 1.754 59.936 58.100 0.137 0.000 1.148 321 Y CB -0.088 38.519 38.460 0.245 0.000 0.981 321 Y HN 0.108 nan 8.280 nan 0.000 0.507 322 K N -0.108 120.473 120.400 0.302 0.000 2.097 322 K HA -0.165 4.021 4.320 -0.225 0.000 0.206 322 K C 2.074 178.656 176.600 -0.031 0.000 1.049 322 K CA 1.850 58.291 56.287 0.257 0.000 0.933 322 K CB -0.282 32.504 32.500 0.477 0.000 0.717 322 K HN 0.372 nan 8.250 nan 0.000 0.442 323 I N 0.702 121.171 120.570 -0.168 0.000 2.252 323 I HA -0.260 3.775 4.170 -0.225 0.000 0.245 323 I C 2.455 178.374 176.117 -0.329 0.000 1.102 323 I CA 0.974 61.990 61.300 -0.473 0.000 1.385 323 I CB -0.300 37.538 38.000 -0.270 0.000 1.064 323 I HN 0.155 nan 8.210 nan 0.000 0.414 324 A N 0.338 123.011 122.820 -0.245 0.000 1.898 324 A HA -0.132 4.053 4.320 -0.225 0.000 0.216 324 A C 2.401 179.900 177.584 -0.141 0.000 1.181 324 A CA 1.519 53.416 52.037 -0.234 0.000 0.620 324 A CB -0.899 17.986 19.000 -0.191 0.000 0.819 324 A HN 0.224 nan 8.150 nan 0.000 0.442 325 V N -0.015 119.771 119.914 -0.213 0.000 2.407 325 V HA -0.168 3.817 4.120 -0.225 0.000 0.248 325 V C 2.781 178.867 176.094 -0.013 0.000 1.055 325 V CA 1.883 64.093 62.300 -0.150 0.000 1.049 325 V CB -1.367 30.285 31.823 -0.285 0.000 0.662 325 V HN 0.617 nan 8.190 nan 0.000 0.455 326 G N -0.980 107.810 108.800 -0.015 0.000 2.418 326 G HA2 -0.305 3.520 3.960 -0.225 0.000 0.217 326 G HA3 -0.305 3.520 3.960 -0.225 0.000 0.217 326 G C 1.573 176.563 174.900 0.150 0.000 1.158 326 G CA 0.936 46.073 45.100 0.063 0.000 0.771 326 G HN 0.485 nan 8.290 nan 0.000 0.545 327 F N 0.881 120.839 119.950 0.013 0.000 2.102 327 F HA 0.001 4.389 4.527 -0.231 0.000 0.298 327 F C 2.648 178.536 175.800 0.147 0.000 1.105 327 F CA 2.039 60.041 58.000 0.003 0.000 1.239 327 F CB -0.074 38.606 39.000 -0.533 0.000 0.991 327 F HN 0.156 nan 8.300 nan 0.000 0.474 328 M N -0.424 119.345 119.600 0.281 0.000 2.080 328 M HA -0.206 4.139 4.480 -0.225 0.000 0.260 328 M C 1.846 178.268 176.300 0.203 0.000 1.068 328 M CA 1.707 57.219 55.300 0.355 0.000 1.109 328 M CB -0.368 32.425 32.600 0.321 0.000 1.342 328 M HN 0.220 nan 8.290 nan 0.000 0.405 329 L N 0.678 121.960 121.223 0.099 0.000 2.191 329 L HA -0.053 4.152 4.340 -0.225 0.000 0.212 329 L C 2.669 179.593 176.870 0.090 0.000 1.103 329 L CA 1.907 56.778 54.840 0.052 0.000 0.769 329 L CB -1.660 40.409 42.059 0.018 0.000 0.908 329 L HN 0.449 nan 8.230 nan 0.000 0.438 330 A N -2.677 120.174 122.820 0.052 0.000 2.030 330 A HA -0.079 4.106 4.320 -0.225 0.000 0.215 330 A C 1.274 179.102 177.584 0.406 0.000 1.164 330 A CA 0.136 52.227 52.037 0.090 0.000 0.697 330 A CB -0.490 18.322 19.000 -0.314 0.000 0.827 330 A HN 0.381 nan 8.150 nan 0.000 0.457 331 H N 1.018 120.250 119.070 0.271 0.000 2.683 331 H HA 0.158 4.578 4.556 -0.226 0.000 0.339 331 H C -1.678 173.800 175.328 0.249 0.000 1.081 331 H CA -1.336 54.860 56.048 0.246 0.000 1.432 331 H CB 1.465 31.258 29.762 0.053 0.000 1.462 331 H HN 0.106 nan 8.280 nan 0.000 0.557 332 P HA -0.157 nan 4.420 nan 0.000 0.225 332 P C 0.267 177.698 177.300 0.217 0.000 1.148 332 P CA 0.655 63.810 63.100 0.093 0.000 0.779 332 P CB -0.170 31.538 31.700 0.012 0.000 0.780 333 Y N 2.172 122.710 120.300 0.397 0.000 2.526 333 Y HA 0.324 4.735 4.550 -0.232 0.000 0.330 333 Y C 1.277 177.247 175.900 0.117 0.000 1.156 333 Y CA 1.366 59.618 58.100 0.253 0.000 1.419 333 Y CB -0.257 38.355 38.460 0.253 0.000 1.250 333 Y HN 0.304 nan 8.280 nan 0.000 0.540 334 G N 4.605 113.041 108.800 -0.607 0.000 2.877 334 G HA2 -0.315 3.510 3.960 -0.225 0.000 0.279 334 G HA3 -0.315 3.510 3.960 -0.225 0.000 0.279 334 G C -1.328 173.475 174.900 -0.160 0.000 1.431 334 G CA -0.256 44.570 45.100 -0.457 0.000 0.883 334 G HN 0.919 nan 8.290 nan 0.000 0.547 335 F N 1.839 121.662 119.950 -0.212 0.000 2.415 335 F HA 0.643 5.012 4.527 -0.262 0.000 0.348 335 F C 1.168 176.866 175.800 -0.169 0.000 1.119 335 F CA 0.084 57.985 58.000 -0.165 0.000 1.069 335 F CB 1.509 40.426 39.000 -0.139 0.000 1.124 335 F HN 0.827 nan 8.300 nan 0.000 0.472 336 T N 4.222 118.293 114.554 -0.805 0.000 2.845 336 T HA 0.426 4.641 4.350 -0.225 0.000 0.288 336 T C -0.380 174.081 174.700 -0.398 0.000 0.980 336 T CA -0.875 60.932 62.100 -0.488 0.000 1.071 336 T CB 1.359 70.007 68.868 -0.366 0.000 0.941 336 T HN 0.799 nan 8.240 nan 0.000 0.487 337 R N 2.306 122.718 120.500 -0.146 0.000 2.480 337 R HA 0.614 4.820 4.340 -0.225 0.000 0.306 337 R C -1.513 174.809 176.300 0.036 0.000 0.958 337 R CA -0.714 55.355 56.100 -0.051 0.000 0.861 337 R CB 1.494 31.752 30.300 -0.071 0.000 1.171 337 R HN 0.603 nan 8.270 nan 0.000 0.445 338 V N 5.212 125.170 119.914 0.074 0.000 2.532 338 V HA 0.364 4.350 4.120 -0.225 0.000 0.295 338 V C 0.155 176.341 176.094 0.154 0.000 1.041 338 V CA -0.793 61.584 62.300 0.129 0.000 0.926 338 V CB 1.610 33.543 31.823 0.183 0.000 0.992 338 V HN 0.798 nan 8.190 nan 0.000 0.457 339 M N 3.607 123.320 119.600 0.189 0.000 2.314 339 M HA 0.523 4.868 4.480 -0.225 0.000 0.342 339 M C -0.169 176.199 176.300 0.112 0.000 1.171 339 M CA 0.597 56.001 55.300 0.173 0.000 1.098 339 M CB 1.495 34.229 32.600 0.223 0.000 1.559 339 M HN 0.650 nan 8.290 nan 0.000 0.459 340 S N 2.406 118.134 115.700 0.046 0.000 2.672 340 S HA 0.806 5.142 4.470 -0.225 0.000 0.291 340 S C -1.255 173.431 174.600 0.143 0.000 1.145 340 S CA -0.603 57.630 58.200 0.056 0.000 1.013 340 S CB 0.714 63.860 63.200 -0.091 0.000 1.017 340 S HN 0.829 nan 8.310 nan 0.000 0.487 341 S N 2.775 118.535 115.700 0.101 0.000 2.798 341 S HA 0.804 5.140 4.470 -0.225 0.000 0.312 341 S C -1.389 173.312 174.600 0.169 0.000 1.122 341 S CA -0.740 57.527 58.200 0.111 0.000 0.949 341 S CB 0.804 63.933 63.200 -0.119 0.000 1.235 341 S HN 0.780 nan 8.310 nan 0.000 0.552 342 Y N -0.606 119.774 120.300 0.133 0.000 2.570 342 Y HA 0.787 5.204 4.550 -0.221 0.000 0.345 342 Y C -0.309 175.610 175.900 0.031 0.000 1.014 342 Y CA -1.352 56.711 58.100 -0.062 0.000 1.063 342 Y CB 0.799 39.070 38.460 -0.314 0.000 1.272 342 Y HN 0.634 nan 8.280 nan 0.000 0.477 343 R N 1.673 122.254 120.500 0.136 0.000 2.532 343 R HA 0.615 4.820 4.340 -0.225 0.000 0.272 343 R C -1.695 174.954 176.300 0.583 0.000 1.032 343 R CA -0.415 55.818 56.100 0.221 0.000 1.089 343 R CB 0.979 31.275 30.300 -0.007 0.000 1.098 343 R HN 0.990 nan 8.270 nan 0.000 0.526 344 W N 0.660 122.209 121.300 0.415 0.000 3.074 344 W HA 0.613 5.135 4.660 -0.231 0.000 0.332 344 W C -1.933 174.742 176.519 0.260 0.000 1.253 344 W CA -1.146 56.359 57.345 0.265 0.000 1.180 344 W CB 0.707 30.299 29.460 0.220 0.000 1.445 344 W HN 0.638 nan 8.180 nan 0.000 0.573 345 A N 3.297 126.239 122.820 0.204 0.000 2.376 345 A HA 0.529 4.714 4.320 -0.225 0.000 0.298 345 A C 0.159 177.723 177.584 -0.033 0.000 1.271 345 A CA -0.619 51.431 52.037 0.022 0.000 0.926 345 A CB -0.107 18.923 19.000 0.050 0.000 1.141 345 A HN 0.616 nan 8.150 nan 0.000 0.539 346 R N 1.941 122.246 120.500 -0.324 0.000 2.582 346 R HA 0.236 4.441 4.340 -0.225 0.000 0.271 346 R C -0.400 175.746 176.300 -0.255 0.000 1.078 346 R CA -0.346 55.530 56.100 -0.373 0.000 1.127 346 R CB 0.512 30.349 30.300 -0.773 0.000 1.038 346 R HN 0.695 nan 8.270 nan 0.000 0.500 347 N N 2.443 120.975 118.700 -0.280 0.000 2.648 347 N HA 0.147 4.752 4.740 -0.225 0.000 0.261 347 N C -1.690 173.721 175.510 -0.165 0.000 1.138 347 N CA -0.375 52.602 53.050 -0.122 0.000 0.804 347 N CB 0.410 38.901 38.487 0.006 0.000 1.237 347 N HN 0.305 nan 8.380 nan 0.000 0.532 348 F N 1.567 121.529 119.950 0.020 0.000 2.438 348 F HA 0.349 4.740 4.527 -0.228 0.000 0.356 348 F C 0.748 176.566 175.800 0.029 0.000 1.099 348 F CA -0.543 57.472 58.000 0.026 0.000 1.185 348 F CB 1.331 40.325 39.000 -0.009 0.000 1.115 348 F HN 0.052 nan 8.300 nan 0.000 0.526 349 V N 5.238 125.285 119.914 0.222 0.000 2.407 349 V HA 0.349 4.334 4.120 -0.225 0.000 0.291 349 V C -0.113 176.056 176.094 0.126 0.000 1.018 349 V CA -0.918 61.463 62.300 0.136 0.000 0.842 349 V CB 0.712 32.591 31.823 0.093 0.000 0.996 349 V HN 0.896 nan 8.190 nan 0.000 0.426 350 N N 5.226 123.981 118.700 0.092 0.000 2.716 350 N HA -0.220 4.385 4.740 -0.225 0.000 0.250 350 N C 1.053 176.608 175.510 0.075 0.000 1.033 350 N CA 0.841 53.927 53.050 0.060 0.000 0.727 350 N CB -0.948 37.563 38.487 0.040 0.000 0.950 350 N HN 1.625 nan 8.380 nan 0.000 0.541 351 G N -0.412 108.455 108.800 0.113 0.000 2.195 351 G HA2 -0.355 3.470 3.960 -0.225 0.000 0.246 351 G HA3 -0.355 3.470 3.960 -0.225 0.000 0.246 351 G C -0.148 174.944 174.900 0.321 0.000 0.984 351 G CA 0.597 45.768 45.100 0.119 0.000 0.633 351 G HN 0.720 nan 8.290 nan 0.000 0.525 352 E N 0.865 121.259 120.200 0.324 0.000 2.179 352 E HA 0.539 4.754 4.350 -0.225 0.000 0.275 352 E C -0.871 175.874 176.600 0.243 0.000 0.945 352 E CA -0.827 55.747 56.400 0.291 0.000 0.792 352 E CB 1.189 30.946 29.700 0.095 0.000 1.125 352 E HN 0.020 nan 8.360 nan 0.000 0.397 353 D N 4.044 124.517 120.400 0.123 0.000 2.339 353 D HA 0.015 4.521 4.640 -0.225 0.000 0.241 353 D C 0.810 177.150 176.300 0.067 0.000 1.183 353 D CA -0.400 53.470 54.000 -0.217 0.000 0.859 353 D CB 1.453 42.073 40.800 -0.300 0.000 1.067 353 D HN 0.373 nan 8.370 nan 0.000 0.484 354 V N 1.760 121.714 119.914 0.066 0.000 3.461 354 V HA 0.140 4.125 4.120 -0.225 0.000 0.267 354 V C 0.778 177.054 176.094 0.304 0.000 1.186 354 V CA 0.432 62.844 62.300 0.187 0.000 1.154 354 V CB -0.410 31.508 31.823 0.158 0.000 0.802 354 V HN 0.282 nan 8.190 nan 0.000 0.474 355 N N 1.969 120.782 118.700 0.188 0.000 2.251 355 N HA 0.054 4.660 4.740 -0.225 0.000 0.217 355 N C 1.087 176.560 175.510 -0.060 0.000 1.124 355 N CA 0.770 53.856 53.050 0.061 0.000 0.843 355 N CB -0.014 38.516 38.487 0.073 0.000 1.024 355 N HN 0.793 nan 8.380 nan 0.000 0.501 356 D N -0.323 120.175 120.400 0.163 0.000 2.350 356 D HA -0.167 4.338 4.640 -0.225 0.000 0.216 356 D C 1.625 178.090 176.300 0.275 0.000 0.968 356 D CA 0.345 54.414 54.000 0.115 0.000 0.894 356 D CB -0.558 40.451 40.800 0.348 0.000 0.909 356 D HN 0.517 nan 8.370 nan 0.000 0.520 357 W N 1.177 122.667 121.300 0.315 0.000 2.584 357 W HA 0.205 4.729 4.660 -0.225 0.000 0.264 357 W C 0.484 177.069 176.519 0.111 0.000 1.264 357 W CA -0.714 56.811 57.345 0.301 0.000 1.306 357 W CB -0.795 28.840 29.460 0.290 0.000 1.110 357 W HN -0.228 nan 8.180 nan 0.000 0.606 358 I N 2.824 122.947 120.570 -0.744 0.000 2.906 358 I HA -0.058 3.977 4.170 -0.225 0.000 0.301 358 I C 1.507 177.575 176.117 -0.082 0.000 1.221 358 I CA 0.985 61.815 61.300 -0.784 0.000 1.435 358 I CB -0.056 37.525 38.000 -0.698 0.000 1.345 358 I HN -0.081 nan 8.210 nan 0.000 0.558 359 G N 7.808 116.554 108.800 -0.089 0.000 2.563 359 G HA2 0.405 4.230 3.960 -0.225 0.000 0.283 359 G HA3 0.405 4.230 3.960 -0.225 0.000 0.283 359 G C -2.453 172.110 174.900 -0.561 0.000 1.309 359 G CA -0.949 44.101 45.100 -0.084 0.000 1.022 359 G HN 0.429 nan 8.290 nan 0.000 0.501 360 P HA 0.145 nan 4.420 nan 0.000 0.269 360 P C -2.639 174.105 177.300 -0.928 0.000 1.217 360 P CA -0.880 61.312 63.100 -1.514 0.000 0.783 360 P CB -0.192 31.008 31.700 -0.834 0.000 0.898 361 P HA 0.019 nan 4.420 nan 0.000 0.261 361 P C -0.297 176.760 177.300 -0.405 0.000 1.173 361 P CA 0.829 63.531 63.100 -0.664 0.000 0.760 361 P CB -0.172 30.985 31.700 -0.906 0.000 0.783 362 N N 0.766 119.311 118.700 -0.258 0.000 2.823 362 N HA 0.370 4.976 4.740 -0.225 0.000 0.251 362 N C -1.619 173.826 175.510 -0.107 0.000 1.392 362 N CA -1.058 51.894 53.050 -0.162 0.000 0.864 362 N CB 1.153 39.548 38.487 -0.155 0.000 1.481 362 N HN 0.072 nan 8.380 nan 0.000 0.508 363 N N -0.084 118.570 118.700 -0.076 0.000 2.524 363 N HA 0.357 4.962 4.740 -0.225 0.000 0.261 363 N C -1.324 174.160 175.510 -0.044 0.000 0.998 363 N CA -0.759 52.260 53.050 -0.052 0.000 0.915 363 N CB 0.795 39.257 38.487 -0.042 0.000 1.187 363 N HN 0.735 nan 8.380 nan 0.000 0.507 364 N N 1.862 120.541 118.700 -0.036 0.000 2.727 364 N HA -0.238 4.367 4.740 -0.225 0.000 0.249 364 N C 0.907 176.396 175.510 -0.035 0.000 1.048 364 N CA 0.900 53.934 53.050 -0.028 0.000 0.714 364 N CB -0.876 37.598 38.487 -0.021 0.000 0.959 364 N HN 0.971 nan 8.380 nan 0.000 0.544 365 G N -2.504 106.268 108.800 -0.047 0.000 2.225 365 G HA2 -0.298 3.527 3.960 -0.225 0.000 0.254 365 G HA3 -0.298 3.527 3.960 -0.225 0.000 0.254 365 G C 0.141 175.002 174.900 -0.066 0.000 0.988 365 G CA 0.246 45.313 45.100 -0.056 0.000 0.625 365 G HN 1.235 nan 8.290 nan 0.000 0.527 366 V N 0.038 119.915 119.914 -0.061 0.000 2.406 366 V HA 0.723 4.708 4.120 -0.225 0.000 0.272 366 V C 0.988 177.039 176.094 -0.072 0.000 1.043 366 V CA -1.463 60.800 62.300 -0.061 0.000 0.915 366 V CB 1.143 32.938 31.823 -0.046 0.000 0.988 366 V HN 0.334 nan 8.190 nan 0.000 0.466 367 I N 4.488 125.011 120.570 -0.078 0.000 2.752 367 I HA 0.089 4.124 4.170 -0.225 0.000 0.289 367 I C 1.018 177.126 176.117 -0.015 0.000 1.197 367 I CA 0.334 61.597 61.300 -0.061 0.000 1.432 367 I CB 0.273 38.247 38.000 -0.044 0.000 1.359 367 I HN 0.690 nan 8.210 nan 0.000 0.571 368 K N 6.441 126.849 120.400 0.014 0.000 2.295 368 K HA 0.118 4.303 4.320 -0.225 0.000 0.270 368 K C 0.186 176.877 176.600 0.152 0.000 1.011 368 K CA -0.487 55.834 56.287 0.057 0.000 0.953 368 K CB 0.571 33.082 32.500 0.017 0.000 0.956 368 K HN 0.582 nan 8.250 nan 0.000 0.477 369 E N 0.709 120.931 120.200 0.036 0.000 2.404 369 E HA 0.056 4.272 4.350 -0.225 0.000 0.261 369 E C -0.708 175.824 176.600 -0.112 0.000 1.074 369 E CA -0.653 55.701 56.400 -0.078 0.000 0.917 369 E CB 0.573 30.230 29.700 -0.072 0.000 0.965 369 E HN 0.057 nan 8.360 nan 0.000 0.433 370 V N 3.042 122.673 119.914 -0.472 0.000 2.389 370 V HA 0.135 4.120 4.120 -0.225 0.000 0.264 370 V C 0.350 176.280 176.094 -0.273 0.000 1.049 370 V CA -0.289 61.609 62.300 -0.669 0.000 0.932 370 V CB 0.474 31.484 31.823 -1.355 0.000 1.011 370 V HN 0.826 nan 8.190 nan 0.000 0.475 371 T N 4.203 118.699 114.554 -0.098 0.000 2.882 371 T HA 0.676 4.891 4.350 -0.225 0.000 0.287 371 T C -0.468 174.209 174.700 -0.038 0.000 0.992 371 T CA -0.723 61.348 62.100 -0.049 0.000 1.076 371 T CB 1.483 70.348 68.868 -0.005 0.000 0.961 371 T HN 0.231 nan 8.240 nan 0.000 0.490 372 I N 2.744 123.297 120.570 -0.028 0.000 2.378 372 I HA 0.352 4.387 4.170 -0.225 0.000 0.291 372 I C 0.310 176.425 176.117 -0.002 0.000 0.992 372 I CA -0.995 60.295 61.300 -0.017 0.000 1.154 372 I CB 0.969 38.960 38.000 -0.014 0.000 1.315 372 I HN 0.781 nan 8.210 nan 0.000 0.448 373 N N 3.093 121.795 118.700 0.003 0.000 2.463 373 N HA 0.400 5.005 4.740 -0.225 0.000 0.270 373 N C 1.192 176.708 175.510 0.011 0.000 1.205 373 N CA -0.373 52.682 53.050 0.009 0.000 0.974 373 N CB 1.350 39.845 38.487 0.014 0.000 1.197 373 N HN 0.701 nan 8.380 nan 0.000 0.504 374 A N 0.695 123.522 122.820 0.012 0.000 2.024 374 A HA -0.202 3.983 4.320 -0.225 0.000 0.220 374 A C 1.188 178.783 177.584 0.017 0.000 1.164 374 A CA 1.797 53.843 52.037 0.014 0.000 0.643 374 A CB -0.536 18.471 19.000 0.012 0.000 0.806 374 A HN 0.867 nan 8.150 nan 0.000 0.451 375 D N -1.570 118.840 120.400 0.015 0.000 2.319 375 D HA 0.022 4.527 4.640 -0.225 0.000 0.230 375 D C 0.895 177.209 176.300 0.024 0.000 1.094 375 D CA 1.200 55.211 54.000 0.018 0.000 0.856 375 D CB -0.979 39.829 40.800 0.012 0.000 0.915 375 D HN 0.693 nan 8.370 nan 0.000 0.517 376 T N -4.459 110.106 114.554 0.019 0.000 6.412 376 T HA -0.279 3.936 4.350 -0.225 0.000 0.279 376 T C 0.567 175.257 174.700 -0.017 0.000 2.177 376 T CA 1.466 63.568 62.100 0.002 0.000 3.599 376 T CB -3.067 65.816 68.868 0.026 0.000 1.259 376 T HN 0.588 nan 8.240 nan 0.000 1.146 377 T N -0.945 113.620 114.554 0.017 0.000 2.788 377 T HA 0.650 4.865 4.350 -0.225 0.000 0.280 377 T C 0.798 175.514 174.700 0.026 0.000 0.984 377 T CA -0.234 61.892 62.100 0.044 0.000 0.972 377 T CB 1.289 70.194 68.868 0.062 0.000 1.039 377 T HN 0.656 nan 8.240 nan 0.000 0.530 378 c N 0.132 118.765 118.600 0.055 0.000 2.562 378 c HA 0.912 5.347 4.570 -0.225 0.000 0.332 378 c C 1.267 175.403 174.090 0.078 0.000 1.201 378 c CA -0.442 55.922 56.329 0.057 0.000 1.803 378 c CB 1.065 43.629 42.510 0.091 0.000 2.328 378 c HN 1.218 nan 8.230 nan 0.000 0.500 379 G N 0.182 109.029 108.800 0.078 0.000 2.795 379 G HA2 0.470 4.296 3.960 -0.225 0.000 0.267 379 G HA3 0.470 4.296 3.960 -0.225 0.000 0.267 379 G C -0.119 174.845 174.900 0.106 0.000 1.362 379 G CA -0.200 44.940 45.100 0.067 0.000 1.048 379 G HN 0.783 nan 8.290 nan 0.000 0.547 380 N N 0.295 119.013 118.700 0.031 0.000 2.725 380 N HA -0.154 4.451 4.740 -0.225 0.000 0.249 380 N C -0.010 175.346 175.510 -0.256 0.000 1.103 380 N CA 1.311 54.331 53.050 -0.050 0.000 0.707 380 N CB -0.603 37.912 38.487 0.046 0.000 1.043 380 N HN 0.679 nan 8.380 nan 0.000 0.553 381 D N -3.937 116.365 120.400 -0.163 0.000 3.077 381 D HA -0.229 4.276 4.640 -0.225 0.000 0.212 381 D C -0.383 175.764 176.300 -0.254 0.000 1.125 381 D CA 1.088 54.964 54.000 -0.208 0.000 0.970 381 D CB -1.438 39.215 40.800 -0.245 0.000 1.110 381 D HN 0.554 nan 8.370 nan 0.000 0.419 382 W N 0.512 121.774 121.300 -0.064 0.000 2.311 382 W HA 0.386 4.905 4.660 -0.234 0.000 0.310 382 W C 1.641 178.123 176.519 -0.061 0.000 1.274 382 W CA -0.747 56.568 57.345 -0.050 0.000 1.215 382 W CB 0.840 30.211 29.460 -0.149 0.000 1.227 382 W HN -0.201 nan 8.180 nan 0.000 0.523 383 V N 3.906 123.863 119.914 0.072 0.000 2.488 383 V HA -0.180 3.805 4.120 -0.225 0.000 0.246 383 V C 1.147 177.247 176.094 0.011 0.000 1.046 383 V CA 1.178 63.406 62.300 -0.121 0.000 1.053 383 V CB -0.585 30.842 31.823 -0.661 0.000 0.679 383 V HN 0.857 nan 8.190 nan 0.000 0.458 384 c N 1.289 119.947 118.600 0.097 0.000 4.209 384 c HA -0.147 4.288 4.570 -0.225 0.000 0.305 384 c C 1.437 175.339 174.090 -0.315 0.000 1.339 384 c CA 0.763 57.117 56.329 0.043 0.000 2.062 384 c CB -2.979 39.538 42.510 0.012 0.000 1.307 384 c HN 0.812 nan 8.230 nan 0.000 0.706 385 E N 0.380 120.282 120.200 -0.495 0.000 2.209 385 E HA -0.193 4.023 4.350 -0.225 0.000 0.196 385 E C 1.931 178.237 176.600 -0.491 0.000 0.993 385 E CA 1.651 57.365 56.400 -1.144 0.000 0.819 385 E CB -0.162 29.061 29.700 -0.795 0.000 0.745 385 E HN 0.971 nan 8.360 nan 0.000 0.477 386 H N -0.166 118.797 119.070 -0.180 0.000 2.545 386 H HA 0.104 4.531 4.556 -0.215 0.000 0.282 386 H C 1.300 176.756 175.328 0.212 0.000 1.020 386 H CA 0.851 56.954 56.048 0.091 0.000 1.243 386 H CB -0.001 29.767 29.762 0.010 0.000 1.377 386 H HN 0.083 nan 8.280 nan 0.000 0.581 387 R N -0.643 119.598 120.500 -0.433 0.000 2.312 387 R HA 0.057 4.262 4.340 -0.225 0.000 0.205 387 R C -0.169 176.253 176.300 0.203 0.000 0.904 387 R CA -0.446 55.497 56.100 -0.262 0.000 1.052 387 R CB 0.250 30.201 30.300 -0.582 0.000 1.014 387 R HN 0.100 nan 8.270 nan 0.000 0.503 388 W N 2.064 123.400 121.300 0.061 0.000 2.264 388 W HA 0.067 4.608 4.660 -0.198 0.000 0.331 388 W C 1.597 178.202 176.519 0.143 0.000 1.364 388 W CA -0.815 56.593 57.345 0.104 0.000 1.253 388 W CB -0.003 29.547 29.460 0.149 0.000 1.215 388 W HN 0.100 nan 8.180 nan 0.000 0.561 389 R N 1.792 122.473 120.500 0.302 0.000 2.103 389 R HA -0.263 3.942 4.340 -0.225 0.000 0.242 389 R C 1.359 177.786 176.300 0.211 0.000 1.142 389 R CA 2.358 58.583 56.100 0.210 0.000 0.960 389 R CB 0.092 30.455 30.300 0.106 0.000 0.858 389 R HN 0.456 nan 8.270 nan 0.000 0.439 390 E N 0.035 120.368 120.200 0.221 0.000 2.204 390 E HA -0.142 4.074 4.350 -0.225 0.000 0.195 390 E C 1.741 178.519 176.600 0.297 0.000 0.990 390 E CA 1.061 57.586 56.400 0.208 0.000 0.821 390 E CB 0.041 29.882 29.700 0.235 0.000 0.750 390 E HN 0.359 nan 8.360 nan 0.000 0.477 391 I N -0.057 120.729 120.570 0.360 0.000 2.556 391 I HA -0.027 4.008 4.170 -0.225 0.000 0.251 391 I C 2.332 178.621 176.117 0.285 0.000 1.105 391 I CA 0.665 62.151 61.300 0.310 0.000 1.436 391 I CB -0.932 37.259 38.000 0.318 0.000 1.139 391 I HN 0.093 nan 8.210 nan 0.000 0.438 392 R N 1.683 122.400 120.500 0.361 0.000 2.096 392 R HA -0.218 3.987 4.340 -0.225 0.000 0.240 392 R C 1.686 178.139 176.300 0.254 0.000 1.139 392 R CA 1.958 58.288 56.100 0.384 0.000 0.952 392 R CB -0.257 30.322 30.300 0.465 0.000 0.854 392 R HN 0.340 nan 8.270 nan 0.000 0.436 393 N N -0.091 118.750 118.700 0.235 0.000 2.396 393 N HA -0.085 4.521 4.740 -0.225 0.000 0.180 393 N C 1.532 177.223 175.510 0.302 0.000 1.028 393 N CA 0.882 54.081 53.050 0.247 0.000 0.893 393 N CB -0.072 38.524 38.487 0.182 0.000 0.967 393 N HN 0.233 nan 8.380 nan 0.000 0.440 394 M N 0.181 119.914 119.600 0.222 0.000 2.349 394 M HA 0.026 4.371 4.480 -0.225 0.000 0.266 394 M C 1.979 178.365 176.300 0.144 0.000 1.076 394 M CA 0.538 55.944 55.300 0.176 0.000 1.126 394 M CB -0.741 31.922 32.600 0.105 0.000 1.392 394 M HN 0.021 nan 8.290 nan 0.000 0.440 395 V N -2.705 117.244 119.914 0.060 0.000 2.427 395 V HA -0.215 3.770 4.120 -0.225 0.000 0.248 395 V C 2.189 178.242 176.094 -0.069 0.000 1.051 395 V CA 1.307 63.528 62.300 -0.132 0.000 1.048 395 V CB -1.296 30.219 31.823 -0.514 0.000 0.666 395 V HN 0.552 nan 8.190 nan 0.000 0.456 396 W N 0.395 121.630 121.300 -0.109 0.000 2.381 396 W HA -0.164 4.359 4.660 -0.228 0.000 0.301 396 W C 2.441 178.884 176.519 -0.126 0.000 1.205 396 W CA 1.723 59.005 57.345 -0.105 0.000 1.285 396 W CB -0.417 29.026 29.460 -0.028 0.000 1.133 396 W HN 0.384 nan 8.180 nan 0.000 0.521 397 F N 1.609 121.569 119.950 0.017 0.000 2.065 397 F HA -0.295 4.096 4.527 -0.227 0.000 0.298 397 F C 2.822 178.514 175.800 -0.180 0.000 1.112 397 F CA 2.922 60.858 58.000 -0.107 0.000 1.212 397 F CB -0.693 38.368 39.000 0.102 0.000 0.975 397 F HN -0.245 nan 8.300 nan 0.000 0.476 398 R N 0.542 121.171 120.500 0.215 0.000 2.105 398 R HA -0.199 4.006 4.340 -0.225 0.000 0.239 398 R C 1.979 178.186 176.300 -0.156 0.000 1.135 398 R CA 2.083 58.222 56.100 0.066 0.000 0.967 398 R CB -0.543 29.758 30.300 0.002 0.000 0.861 398 R HN 0.501 nan 8.270 nan 0.000 0.442 399 N N -0.681 117.841 118.700 -0.296 0.000 2.106 399 N HA -0.146 4.459 4.740 -0.225 0.000 0.188 399 N C 1.739 176.997 175.510 -0.421 0.000 1.029 399 N CA 1.321 54.127 53.050 -0.407 0.000 0.848 399 N CB 0.035 38.125 38.487 -0.661 0.000 1.007 399 N HN -0.000 nan 8.380 nan 0.000 0.423 400 V N 1.312 120.906 119.914 -0.533 0.000 2.332 400 V HA -0.158 3.828 4.120 -0.225 0.000 0.248 400 V C 2.121 178.014 176.094 -0.335 0.000 1.055 400 V CA 1.579 63.600 62.300 -0.465 0.000 1.038 400 V CB -0.401 31.048 31.823 -0.622 0.000 0.651 400 V HN 0.359 nan 8.190 nan 0.000 0.450 401 V N -1.984 117.717 119.914 -0.355 0.000 3.649 401 V HA 0.210 4.195 4.120 -0.225 0.000 0.275 401 V C 0.720 176.740 176.094 -0.124 0.000 1.281 401 V CA -0.081 62.075 62.300 -0.240 0.000 1.143 401 V CB -0.479 31.169 31.823 -0.291 0.000 0.892 401 V HN 0.474 nan 8.190 nan 0.000 0.441 402 D N 1.752 122.070 120.400 -0.136 0.000 2.586 402 D HA 0.330 4.835 4.640 -0.225 0.000 0.234 402 D C 1.485 177.749 176.300 -0.060 0.000 1.132 402 D CA 2.072 56.018 54.000 -0.090 0.000 0.860 402 D CB 0.307 41.037 40.800 -0.118 0.000 1.159 402 D HN 0.658 nan 8.370 nan 0.000 0.490 403 G N 3.090 111.873 108.800 -0.030 0.000 2.217 403 G HA2 -0.245 3.580 3.960 -0.225 0.000 0.246 403 G HA3 -0.245 3.580 3.960 -0.225 0.000 0.246 403 G C 0.222 175.122 174.900 0.000 0.000 0.990 403 G CA 0.061 45.152 45.100 -0.016 0.000 0.627 403 G HN 0.587 nan 8.290 nan 0.000 0.522 404 Q N 1.486 121.288 119.800 0.003 0.000 2.293 404 Q HA 0.441 4.646 4.340 -0.225 0.000 0.251 404 Q C -2.002 174.036 176.000 0.063 0.000 0.930 404 Q CA -1.409 54.409 55.803 0.025 0.000 0.893 404 Q CB 1.712 30.457 28.738 0.013 0.000 1.215 404 Q HN 0.427 nan 8.270 nan 0.000 0.425 405 P HA 0.126 nan 4.420 nan 0.000 0.276 405 P C -0.570 176.841 177.300 0.185 0.000 1.244 405 P CA -0.489 62.683 63.100 0.121 0.000 0.801 405 P CB 0.549 32.312 31.700 0.106 0.000 1.006 406 F N 1.554 121.526 119.950 0.036 0.000 2.578 406 F HA 0.365 4.756 4.527 -0.226 0.000 0.376 406 F C -0.129 175.753 175.800 0.136 0.000 1.085 406 F CA 0.584 58.615 58.000 0.051 0.000 1.260 406 F CB 0.107 39.054 39.000 -0.087 0.000 1.095 406 F HN 0.548 nan 8.300 nan 0.000 0.573 407 A N 4.159 126.851 122.820 -0.213 0.000 2.599 407 A HA 0.441 4.626 4.320 -0.225 0.000 0.290 407 A C -0.168 177.395 177.584 -0.035 0.000 1.101 407 A CA -0.659 51.337 52.037 -0.069 0.000 0.674 407 A CB 0.807 19.844 19.000 0.062 0.000 1.277 407 A HN 0.865 nan 8.150 nan 0.000 0.419 408 N N -0.098 118.656 118.700 0.091 0.000 2.714 408 N HA -0.156 4.449 4.740 -0.225 0.000 0.252 408 N C -0.333 175.356 175.510 0.298 0.000 1.014 408 N CA 1.279 54.448 53.050 0.198 0.000 0.735 408 N CB -0.742 37.871 38.487 0.211 0.000 0.924 408 N HN 0.684 nan 8.380 nan 0.000 0.540 409 W N 0.822 122.157 121.300 0.058 0.000 2.190 409 W HA 0.371 4.895 4.660 -0.228 0.000 0.330 409 W C -0.173 176.542 176.519 0.328 0.000 1.299 409 W CA -0.315 57.129 57.345 0.165 0.000 1.215 409 W CB 0.424 29.980 29.460 0.160 0.000 1.147 409 W HN 0.310 nan 8.180 nan 0.000 0.563 410 W N 7.627 128.565 121.300 -0.603 0.000 3.217 410 W HA 0.376 4.900 4.660 -0.226 0.000 0.323 410 W C -1.778 174.354 176.519 -0.644 0.000 1.216 410 W CA -0.655 56.471 57.345 -0.365 0.000 1.194 410 W CB 1.077 30.467 29.460 -0.117 0.000 1.397 410 W HN 0.476 nan 8.180 nan 0.000 0.537 411 D N 1.846 121.408 120.400 -1.397 0.000 2.623 411 D HA 0.235 4.740 4.640 -0.225 0.000 0.241 411 D C -0.461 174.996 176.300 -1.405 0.000 1.241 411 D CA -0.694 52.515 54.000 -1.318 0.000 0.788 411 D CB 1.224 41.829 40.800 -0.325 0.000 1.413 411 D HN 0.291 nan 8.370 nan 0.000 0.429 412 N N 0.584 118.709 118.700 -0.958 0.000 2.279 412 N HA 0.197 4.802 4.740 -0.225 0.000 0.226 412 N C 1.292 176.723 175.510 -0.131 0.000 1.126 412 N CA 0.186 52.999 53.050 -0.395 0.000 0.846 412 N CB 0.210 38.645 38.487 -0.086 0.000 1.050 412 N HN 1.036 nan 8.380 nan 0.000 0.502 413 G N -1.223 107.493 108.800 -0.140 0.000 2.175 413 G HA2 -0.341 3.484 3.960 -0.225 0.000 0.265 413 G HA3 -0.341 3.484 3.960 -0.225 0.000 0.265 413 G C 0.400 175.287 174.900 -0.021 0.000 0.979 413 G CA 0.895 45.982 45.100 -0.023 0.000 0.663 413 G HN 0.650 nan 8.290 nan 0.000 0.533 414 S N -1.219 114.448 115.700 -0.055 0.000 3.697 414 S HA 0.423 4.758 4.470 -0.225 0.000 0.184 414 S C 0.870 175.368 174.600 -0.170 0.000 1.045 414 S CA 0.527 58.694 58.200 -0.055 0.000 1.330 414 S CB 0.323 63.603 63.200 0.134 0.000 1.393 414 S HN 0.226 nan 8.310 nan 0.000 0.855 415 N N 1.353 119.939 118.700 -0.190 0.000 2.299 415 N HA 0.290 4.896 4.740 -0.225 0.000 0.246 415 N C -1.256 174.131 175.510 -0.204 0.000 1.254 415 N CA 0.060 52.967 53.050 -0.238 0.000 0.879 415 N CB 1.153 39.475 38.487 -0.275 0.000 1.214 415 N HN 0.449 nan 8.380 nan 0.000 0.510 416 Q N 1.039 120.737 119.800 -0.169 0.000 2.333 416 Q HA 0.573 4.778 4.340 -0.225 0.000 0.265 416 Q C -0.811 175.085 176.000 -0.174 0.000 0.989 416 Q CA -0.423 55.351 55.803 -0.048 0.000 0.842 416 Q CB 2.727 31.538 28.738 0.121 0.000 1.262 416 Q HN -0.110 nan 8.270 nan 0.000 0.451 417 V N 0.588 120.499 119.914 -0.005 0.000 3.159 417 V HA 0.950 4.935 4.120 -0.225 0.000 0.308 417 V C -1.124 175.000 176.094 0.051 0.000 1.190 417 V CA -0.838 61.351 62.300 -0.186 0.000 1.037 417 V CB 2.189 33.828 31.823 -0.306 0.000 1.060 417 V HN 0.827 nan 8.190 nan 0.000 0.437 418 A N 2.208 124.921 122.820 -0.179 0.000 2.604 418 A HA 1.029 5.214 4.320 -0.225 0.000 0.295 418 A C -1.487 175.944 177.584 -0.255 0.000 1.067 418 A CA -0.481 51.395 52.037 -0.269 0.000 0.683 418 A CB 1.957 20.809 19.000 -0.247 0.000 1.281 418 A HN 1.888 nan 8.150 nan 0.000 0.407 419 F N -1.096 118.509 119.950 -0.574 0.000 2.770 419 F HA 0.829 5.218 4.527 -0.229 0.000 0.313 419 F C -0.096 175.519 175.800 -0.310 0.000 1.154 419 F CA -0.256 57.572 58.000 -0.287 0.000 0.923 419 F CB 0.697 39.644 39.000 -0.089 0.000 1.301 419 F HN 1.156 nan 8.300 nan 0.000 0.449 420 G N 0.484 109.423 108.800 0.232 0.000 2.816 420 G HA2 0.703 4.529 3.960 -0.225 0.000 0.288 420 G HA3 0.703 4.529 3.960 -0.225 0.000 0.288 420 G C -1.655 173.409 174.900 0.274 0.000 1.334 420 G CA -1.330 43.944 45.100 0.290 0.000 0.978 420 G HN 0.615 nan 8.290 nan 0.000 0.493 421 R N 0.242 120.867 120.500 0.208 0.000 2.407 421 R HA 0.478 4.683 4.340 -0.225 0.000 0.298 421 R C 0.830 177.180 176.300 0.084 0.000 1.166 421 R CA 0.147 56.344 56.100 0.162 0.000 1.006 421 R CB 0.544 30.930 30.300 0.143 0.000 1.145 421 R HN 1.267 nan 8.270 nan 0.000 0.538 422 G N 3.656 112.507 108.800 0.084 0.000 2.634 422 G HA2 -0.435 3.390 3.960 -0.225 0.000 0.309 422 G HA3 -0.435 3.390 3.960 -0.225 0.000 0.309 422 G C 0.369 175.291 174.900 0.038 0.000 1.265 422 G CA 0.737 45.868 45.100 0.052 0.000 0.998 422 G HN 0.679 nan 8.290 nan 0.000 0.551 423 N N 0.738 119.449 118.700 0.018 0.000 2.273 423 N HA 0.189 4.794 4.740 -0.225 0.000 0.231 423 N C 1.335 176.850 175.510 0.008 0.000 1.134 423 N CA 0.200 53.255 53.050 0.010 0.000 0.856 423 N CB 0.515 39.008 38.487 0.010 0.000 1.068 423 N HN 0.688 nan 8.380 nan 0.000 0.510 424 R N -0.992 119.503 120.500 -0.009 0.000 2.446 424 R HA 0.336 4.541 4.340 -0.225 0.000 0.254 424 R C 0.149 176.394 176.300 -0.092 0.000 0.918 424 R CA 0.251 56.329 56.100 -0.035 0.000 1.069 424 R CB 1.148 31.404 30.300 -0.073 0.000 1.194 424 R HN 0.239 nan 8.270 nan 0.000 0.534 425 G N 0.290 109.039 108.800 -0.085 0.000 2.673 425 G HA2 0.487 4.312 3.960 -0.225 0.000 0.292 425 G HA3 0.487 4.312 3.960 -0.225 0.000 0.292 425 G C -2.125 172.889 174.900 0.191 0.000 1.450 425 G CA -0.410 44.615 45.100 -0.125 0.000 0.837 425 G HN 0.005 nan 8.290 nan 0.000 0.505 426 F N 0.558 120.579 119.950 0.118 0.000 2.608 426 F HA 0.812 5.206 4.527 -0.222 0.000 0.309 426 F C -1.208 174.550 175.800 -0.070 0.000 1.103 426 F CA -1.065 56.926 58.000 -0.015 0.000 0.954 426 F CB 2.046 40.981 39.000 -0.109 0.000 1.267 426 F HN 0.530 nan 8.300 nan 0.000 0.444 427 I N 5.659 125.624 120.570 -1.009 0.000 2.686 427 I HA 0.730 4.765 4.170 -0.225 0.000 0.295 427 I C -2.004 173.417 176.117 -1.160 0.000 1.114 427 I CA -0.909 59.824 61.300 -0.944 0.000 1.038 427 I CB 2.007 39.440 38.000 -0.946 0.000 1.238 427 I HN 0.505 nan 8.210 nan 0.000 0.420 428 V N 7.357 126.714 119.914 -0.928 0.000 2.638 428 V HA 0.610 4.595 4.120 -0.225 0.000 0.306 428 V C -1.661 174.117 176.094 -0.526 0.000 1.052 428 V CA -0.247 61.642 62.300 -0.686 0.000 0.885 428 V CB 1.841 33.183 31.823 -0.802 0.000 0.999 428 V HN 0.592 nan 8.190 nan 0.000 0.424 429 F N 4.710 124.585 119.950 -0.125 0.000 2.532 429 F HA 0.598 4.988 4.527 -0.227 0.000 0.321 429 F C 0.151 175.929 175.800 -0.036 0.000 1.089 429 F CA -0.661 57.310 58.000 -0.048 0.000 0.926 429 F CB 2.031 40.970 39.000 -0.101 0.000 1.168 429 F HN 0.532 nan 8.300 nan 0.000 0.459 430 N N 1.848 120.640 118.700 0.154 0.000 2.623 430 N HA 0.184 4.789 4.740 -0.225 0.000 0.256 430 N C -0.882 174.603 175.510 -0.041 0.000 1.045 430 N CA -0.248 52.820 53.050 0.030 0.000 0.863 430 N CB 0.418 38.910 38.487 0.009 0.000 1.182 430 N HN 0.547 nan 8.380 nan 0.000 0.523 431 N N 1.969 120.596 118.700 -0.121 0.000 2.328 431 N HA 0.175 4.780 4.740 -0.225 0.000 0.247 431 N C -1.113 174.226 175.510 -0.285 0.000 1.165 431 N CA -0.187 52.760 53.050 -0.172 0.000 0.873 431 N CB 0.271 38.645 38.487 -0.190 0.000 1.125 431 N HN 0.485 nan 8.380 nan 0.000 0.513 432 D N -0.665 119.473 120.400 -0.436 0.000 2.385 432 D HA 0.178 4.683 4.640 -0.225 0.000 0.254 432 D C -0.247 175.645 176.300 -0.680 0.000 1.053 432 D CA -0.233 53.287 54.000 -0.800 0.000 0.992 432 D CB 1.058 40.954 40.800 -1.507 0.000 1.145 432 D HN 0.061 nan 8.370 nan 0.000 0.523 433 D N 0.919 120.933 120.400 -0.643 0.000 2.519 433 D HA 0.154 4.659 4.640 -0.225 0.000 0.238 433 D C -0.191 176.192 176.300 0.137 0.000 1.192 433 D CA -0.011 53.908 54.000 -0.136 0.000 0.835 433 D CB -0.163 40.678 40.800 0.069 0.000 0.975 433 D HN 0.297 nan 8.370 nan 0.000 0.490 434 W N -0.994 120.326 121.300 0.033 0.000 2.959 434 W HA 0.326 4.853 4.660 -0.222 0.000 0.358 434 W C -0.627 175.922 176.519 0.049 0.000 1.228 434 W CA -1.165 56.203 57.345 0.038 0.000 1.183 434 W CB 0.216 29.698 29.460 0.036 0.000 1.467 434 W HN -0.369 nan 8.180 nan 0.000 0.578 435 Q N 1.931 121.929 119.800 0.330 0.000 2.361 435 Q HA 0.234 4.439 4.340 -0.225 0.000 0.276 435 Q C -0.998 175.151 176.000 0.249 0.000 1.022 435 Q CA -0.278 55.653 55.803 0.213 0.000 0.898 435 Q CB 0.968 29.813 28.738 0.180 0.000 1.246 435 Q HN 0.741 nan 8.270 nan 0.000 0.410 436 L N 2.900 124.215 121.223 0.153 0.000 2.282 436 L HA 0.399 4.605 4.340 -0.225 0.000 0.288 436 L C -0.949 176.010 176.870 0.148 0.000 1.033 436 L CA -0.039 54.906 54.840 0.175 0.000 0.807 436 L CB 1.518 43.656 42.059 0.130 0.000 1.209 436 L HN 0.581 nan 8.230 nan 0.000 0.423 437 S N 3.162 118.954 115.700 0.152 0.000 2.423 437 S HA 0.629 4.964 4.470 -0.225 0.000 0.213 437 S C -1.349 173.294 174.600 0.071 0.000 1.131 437 S CA -0.386 57.874 58.200 0.101 0.000 1.155 437 S CB 0.688 63.948 63.200 0.100 0.000 1.202 437 S HN 0.715 nan 8.310 nan 0.000 0.441 438 S N 2.032 117.740 115.700 0.013 0.000 2.550 438 S HA 0.552 4.887 4.470 -0.225 0.000 0.270 438 S C -1.002 173.553 174.600 -0.076 0.000 1.145 438 S CA -0.803 57.351 58.200 -0.076 0.000 0.852 438 S CB 2.015 65.035 63.200 -0.300 0.000 1.119 438 S HN 0.511 nan 8.310 nan 0.000 0.465 439 T N 3.351 117.844 114.554 -0.101 0.000 2.743 439 T HA 0.545 4.760 4.350 -0.225 0.000 0.292 439 T C -0.759 173.858 174.700 -0.137 0.000 0.972 439 T CA -0.515 61.529 62.100 -0.094 0.000 0.967 439 T CB 0.046 68.862 68.868 -0.086 0.000 0.926 439 T HN 0.241 nan 8.240 nan 0.000 0.459 440 L N 2.768 123.944 121.223 -0.078 0.000 2.341 440 L HA 0.549 4.755 4.340 -0.225 0.000 0.267 440 L C 0.184 176.934 176.870 -0.200 0.000 1.009 440 L CA -1.146 53.601 54.840 -0.156 0.000 0.819 440 L CB 1.506 43.462 42.059 -0.172 0.000 1.323 440 L HN 0.534 nan 8.230 nan 0.000 0.425 441 Q N 0.757 120.428 119.800 -0.215 0.000 2.307 441 Q HA 0.180 4.385 4.340 -0.225 0.000 0.261 441 Q C 0.828 176.469 176.000 -0.599 0.000 1.051 441 Q CA 0.285 55.923 55.803 -0.274 0.000 0.911 441 Q CB 0.998 29.661 28.738 -0.125 0.000 1.227 441 Q HN 0.775 nan 8.270 nan 0.000 0.418 442 T N 0.455 114.532 114.554 -0.795 0.000 3.054 442 T HA 0.220 4.435 4.350 -0.225 0.000 0.259 442 T C 1.330 175.698 174.700 -0.554 0.000 1.092 442 T CA 0.493 61.802 62.100 -1.317 0.000 1.121 442 T CB -0.120 68.202 68.868 -0.910 0.000 0.912 442 T HN 1.003 nan 8.240 nan 0.000 0.489 443 G N 0.917 109.532 108.800 -0.309 0.000 2.179 443 G HA2 -0.177 3.648 3.960 -0.225 0.000 0.260 443 G HA3 -0.177 3.648 3.960 -0.225 0.000 0.260 443 G C -0.224 174.610 174.900 -0.111 0.000 0.977 443 G CA 0.275 45.293 45.100 -0.137 0.000 0.641 443 G HN 0.575 nan 8.290 nan 0.000 0.533 444 L N 0.923 122.041 121.223 -0.175 0.000 2.360 444 L HA 0.641 4.846 4.340 -0.225 0.000 0.271 444 L C -1.756 175.088 176.870 -0.044 0.000 1.057 444 L CA -2.312 52.458 54.840 -0.117 0.000 0.803 444 L CB 0.653 42.543 42.059 -0.282 0.000 1.207 444 L HN -0.163 nan 8.230 nan 0.000 0.445 445 P HA 0.144 nan 4.420 nan 0.000 0.269 445 P C -0.068 177.306 177.300 0.123 0.000 1.209 445 P CA -0.231 62.916 63.100 0.079 0.000 0.776 445 P CB 0.446 32.205 31.700 0.098 0.000 0.876 446 G N 1.298 110.126 108.800 0.047 0.000 2.559 446 G HA2 0.444 4.270 3.960 -0.225 0.000 0.235 446 G HA3 0.444 4.270 3.960 -0.225 0.000 0.235 446 G C 0.213 175.179 174.900 0.110 0.000 1.266 446 G CA 0.516 45.634 45.100 0.031 0.000 0.847 446 G HN 0.803 nan 8.290 nan 0.000 0.583 447 G N -0.766 108.124 108.800 0.150 0.000 2.362 447 G HA2 0.408 4.234 3.960 -0.225 0.000 0.288 447 G HA3 0.408 4.234 3.960 -0.225 0.000 0.288 447 G C -0.713 174.330 174.900 0.238 0.000 1.305 447 G CA -0.329 44.861 45.100 0.150 0.000 0.910 447 G HN 0.856 nan 8.290 nan 0.000 0.518 448 T N 1.018 115.611 114.554 0.066 0.000 2.749 448 T HA 0.632 4.847 4.350 -0.225 0.000 0.287 448 T C -1.044 173.608 174.700 -0.080 0.000 0.970 448 T CA 0.207 62.366 62.100 0.099 0.000 0.980 448 T CB 0.628 69.512 68.868 0.026 0.000 0.924 448 T HN 0.385 nan 8.240 nan 0.000 0.456 449 Y N 0.556 120.860 120.300 0.006 0.000 2.429 449 Y HA 0.413 4.828 4.550 -0.225 0.000 0.342 449 Y C 0.463 176.343 175.900 -0.034 0.000 1.004 449 Y CA -1.126 56.960 58.100 -0.022 0.000 1.075 449 Y CB 1.154 39.604 38.460 -0.017 0.000 1.214 449 Y HN 0.565 nan 8.280 nan 0.000 0.455 450 c N 2.177 120.820 118.600 0.071 0.000 2.435 450 c HA 0.147 4.583 4.570 -0.225 0.000 0.375 450 c C 0.272 174.372 174.090 0.016 0.000 1.281 450 c CA -0.721 55.617 56.329 0.015 0.000 1.963 450 c CB -0.491 41.998 42.510 -0.035 0.000 2.490 450 c HN 0.752 nan 8.230 nan 0.000 0.557 451 D N 1.636 122.040 120.400 0.008 0.000 2.343 451 D HA 0.182 4.687 4.640 -0.225 0.000 0.255 451 D C 0.913 177.185 176.300 -0.047 0.000 1.187 451 D CA -0.329 53.664 54.000 -0.012 0.000 0.875 451 D CB 0.984 41.767 40.800 -0.028 0.000 1.136 451 D HN 0.438 nan 8.370 nan 0.000 0.469 452 V N 2.475 122.365 119.914 -0.040 0.000 3.623 452 V HA 0.069 4.055 4.120 -0.225 0.000 0.271 452 V C 1.385 177.445 176.094 -0.056 0.000 1.248 452 V CA 0.123 62.412 62.300 -0.019 0.000 1.156 452 V CB -0.613 31.255 31.823 0.075 0.000 0.870 452 V HN 0.521 nan 8.190 nan 0.000 0.453 453 I N 2.138 122.608 120.570 -0.166 0.000 2.494 453 I HA -0.013 4.023 4.170 -0.225 0.000 0.250 453 I C 2.669 178.662 176.117 -0.206 0.000 1.112 453 I CA 1.909 63.031 61.300 -0.297 0.000 1.438 453 I CB -0.918 36.657 38.000 -0.708 0.000 1.111 453 I HN 0.601 nan 8.210 nan 0.000 0.431 454 S N -0.386 115.214 115.700 -0.166 0.000 2.501 454 S HA 0.320 4.655 4.470 -0.225 0.000 0.220 454 S C 1.048 175.607 174.600 -0.068 0.000 0.997 454 S CA 0.383 58.516 58.200 -0.111 0.000 0.919 454 S CB 0.202 63.344 63.200 -0.097 0.000 0.778 454 S HN 0.419 nan 8.310 nan 0.000 0.523 455 G N -0.310 108.455 108.800 -0.059 0.000 2.664 455 G HA2 0.580 4.405 3.960 -0.225 0.000 0.303 455 G HA3 0.580 4.405 3.960 -0.225 0.000 0.303 455 G C -2.362 172.518 174.900 -0.034 0.000 1.243 455 G CA -0.719 44.357 45.100 -0.039 0.000 0.826 455 G HN 0.292 nan 8.290 nan 0.000 0.498 456 D N -0.867 119.511 120.400 -0.037 0.000 2.570 456 D HA 0.488 4.993 4.640 -0.225 0.000 0.244 456 D C -0.845 175.422 176.300 -0.055 0.000 1.178 456 D CA -0.641 53.330 54.000 -0.049 0.000 0.881 456 D CB 2.464 43.234 40.800 -0.051 0.000 1.453 456 D HN 0.437 nan 8.370 nan 0.000 0.447 457 K N 1.089 121.447 120.400 -0.069 0.000 2.211 457 K HA 0.563 4.749 4.320 -0.225 0.000 0.275 457 K C -1.176 175.385 176.600 -0.066 0.000 1.024 457 K CA -0.657 55.590 56.287 -0.065 0.000 0.887 457 K CB 0.866 33.326 32.500 -0.067 0.000 1.084 457 K HN 0.347 nan 8.250 nan 0.000 0.463 458 V N 2.072 121.953 119.914 -0.054 0.000 2.447 458 V HA 0.700 4.685 4.120 -0.225 0.000 0.292 458 V C 0.404 176.473 176.094 -0.041 0.000 1.021 458 V CA 0.079 62.350 62.300 -0.049 0.000 0.850 458 V CB 0.333 32.132 31.823 -0.040 0.000 1.005 458 V HN 1.078 nan 8.190 nan 0.000 0.426 459 G N 5.088 113.865 108.800 -0.039 0.000 2.596 459 G HA2 -0.347 3.478 3.960 -0.225 0.000 0.295 459 G HA3 -0.347 3.478 3.960 -0.225 0.000 0.295 459 G C 0.476 175.354 174.900 -0.037 0.000 1.240 459 G CA 0.645 45.725 45.100 -0.032 0.000 0.985 459 G HN 1.949 nan 8.290 nan 0.000 0.555 460 N N 1.037 119.715 118.700 -0.036 0.000 2.758 460 N HA 0.375 4.980 4.740 -0.225 0.000 0.293 460 N C 0.106 175.590 175.510 -0.043 0.000 1.273 460 N CA 0.898 53.923 53.050 -0.041 0.000 1.022 460 N CB -0.049 38.415 38.487 -0.038 0.000 1.334 460 N HN 1.445 nan 8.380 nan 0.000 0.519 461 S N -0.970 114.704 115.700 -0.044 0.000 2.625 461 S HA 0.623 4.958 4.470 -0.225 0.000 0.271 461 S C -1.103 173.471 174.600 -0.043 0.000 1.161 461 S CA -0.721 57.454 58.200 -0.042 0.000 0.820 461 S CB 1.302 64.480 63.200 -0.036 0.000 1.137 461 S HN 0.229 nan 8.310 nan 0.000 0.470 462 c N 1.500 120.077 118.600 -0.039 0.000 2.507 462 c HA 0.761 5.196 4.570 -0.225 0.000 0.319 462 c C 1.876 175.946 174.090 -0.033 0.000 1.208 462 c CA 0.032 56.338 56.329 -0.038 0.000 1.619 462 c CB 1.216 43.707 42.510 -0.032 0.000 2.230 462 c HN 1.100 nan 8.230 nan 0.000 0.492 463 T N -1.112 113.422 114.554 -0.033 0.000 3.044 463 T HA 0.317 4.532 4.350 -0.225 0.000 0.250 463 T C 0.804 175.486 174.700 -0.030 0.000 1.081 463 T CA 0.711 62.793 62.100 -0.030 0.000 1.040 463 T CB 0.202 69.053 68.868 -0.028 0.000 0.962 463 T HN 0.870 nan 8.240 nan 0.000 0.506 464 G N 1.195 109.976 108.800 -0.033 0.000 3.234 464 G HA2 0.590 4.415 3.960 -0.225 0.000 0.159 464 G HA3 0.590 4.415 3.960 -0.225 0.000 0.159 464 G C -0.657 174.224 174.900 -0.031 0.000 1.175 464 G CA -0.981 44.098 45.100 -0.035 0.000 0.900 464 G HN 0.236 nan 8.290 nan 0.000 0.621 465 I N 1.052 121.602 120.570 -0.033 0.000 2.752 465 I HA 0.162 4.197 4.170 -0.225 0.000 0.287 465 I C 0.239 176.349 176.117 -0.011 0.000 1.188 465 I CA 0.451 61.737 61.300 -0.023 0.000 1.427 465 I CB 0.614 38.600 38.000 -0.024 0.000 1.365 465 I HN 0.306 nan 8.210 nan 0.000 0.585 466 K N 4.431 124.828 120.400 -0.007 0.000 2.207 466 K HA 0.635 4.820 4.320 -0.225 0.000 0.255 466 K C -1.086 175.523 176.600 0.015 0.000 0.941 466 K CA -0.704 55.590 56.287 0.012 0.000 0.825 466 K CB 2.436 34.937 32.500 0.002 0.000 1.119 466 K HN 0.258 nan 8.250 nan 0.000 0.430 467 V N 3.147 123.090 119.914 0.050 0.000 2.448 467 V HA 0.189 4.174 4.120 -0.225 0.000 0.295 467 V C -1.209 174.931 176.094 0.076 0.000 1.025 467 V CA -0.889 61.401 62.300 -0.015 0.000 0.859 467 V CB 1.038 32.844 31.823 -0.029 0.000 0.988 467 V HN 0.626 nan 8.190 nan 0.000 0.431 468 Y N 6.246 126.470 120.300 -0.127 0.000 2.385 468 Y HA 0.609 5.024 4.550 -0.225 0.000 0.341 468 Y C -0.084 175.753 175.900 -0.106 0.000 0.965 468 Y CA -1.347 56.710 58.100 -0.072 0.000 1.180 468 Y CB 1.481 39.890 38.460 -0.084 0.000 1.139 468 Y HN 0.508 nan 8.280 nan 0.000 0.502 469 V N 4.426 124.029 119.914 -0.519 0.000 2.383 469 V HA 0.616 4.602 4.120 -0.225 0.000 0.275 469 V C 0.252 175.798 176.094 -0.913 0.000 1.036 469 V CA -0.343 61.611 62.300 -0.576 0.000 0.889 469 V CB 0.194 31.867 31.823 -0.250 0.000 0.985 469 V HN 0.876 nan 8.190 nan 0.000 0.459 470 S N 3.714 118.930 115.700 -0.807 0.000 2.617 470 S HA 0.192 4.527 4.470 -0.225 0.000 0.259 470 S C 1.579 176.028 174.600 -0.252 0.000 1.301 470 S CA 0.107 57.969 58.200 -0.564 0.000 0.984 470 S CB 0.950 63.964 63.200 -0.311 0.000 0.954 470 S HN 1.640 nan 8.310 nan 0.000 0.572 471 S N 0.502 116.138 115.700 -0.108 0.000 2.400 471 S HA -0.203 4.132 4.470 -0.225 0.000 0.232 471 S C 1.105 175.665 174.600 -0.067 0.000 1.025 471 S CA 1.284 59.452 58.200 -0.054 0.000 0.993 471 S CB -1.016 62.177 63.200 -0.012 0.000 0.808 471 S HN 0.920 nan 8.310 nan 0.000 0.478 472 D N 0.261 120.610 120.400 -0.084 0.000 2.328 472 D HA 0.293 4.798 4.640 -0.225 0.000 0.226 472 D C 1.365 177.601 176.300 -0.107 0.000 1.066 472 D CA 0.546 54.501 54.000 -0.077 0.000 0.861 472 D CB -0.488 40.275 40.800 -0.062 0.000 0.912 472 D HN 0.613 nan 8.370 nan 0.000 0.521 473 G N 0.088 108.800 108.800 -0.147 0.000 2.195 473 G HA2 -0.262 3.563 3.960 -0.225 0.000 0.246 473 G HA3 -0.262 3.563 3.960 -0.225 0.000 0.246 473 G C 0.491 175.238 174.900 -0.255 0.000 0.984 473 G CA 0.351 45.337 45.100 -0.191 0.000 0.633 473 G HN 0.767 nan 8.290 nan 0.000 0.525 474 T N -0.990 113.426 114.554 -0.229 0.000 2.910 474 T HA 0.836 5.051 4.350 -0.225 0.000 0.293 474 T C 0.059 174.579 174.700 -0.301 0.000 1.015 474 T CA 0.617 62.575 62.100 -0.236 0.000 1.094 474 T CB 2.251 71.018 68.868 -0.167 0.000 0.968 474 T HN 1.886 nan 8.240 nan 0.000 0.521 475 A N 1.816 124.455 122.820 -0.301 0.000 2.549 475 A HA 0.660 4.846 4.320 -0.225 0.000 0.297 475 A C -0.734 176.550 177.584 -0.500 0.000 1.061 475 A CA -1.015 50.750 52.037 -0.453 0.000 0.690 475 A CB 1.922 20.559 19.000 -0.605 0.000 1.287 475 A HN 0.815 nan 8.150 nan 0.000 0.402 476 Q N 0.651 120.152 119.800 -0.497 0.000 2.267 476 Q HA 0.657 4.862 4.340 -0.225 0.000 0.255 476 Q C -1.924 173.723 176.000 -0.589 0.000 0.923 476 Q CA 0.392 55.975 55.803 -0.366 0.000 0.925 476 Q CB 0.175 28.799 28.738 -0.189 0.000 1.195 476 Q HN 0.423 nan 8.270 nan 0.000 0.417 477 F N 1.581 121.477 119.950 -0.090 0.000 2.507 477 F HA 0.551 4.944 4.527 -0.223 0.000 0.325 477 F C -0.300 175.468 175.800 -0.053 0.000 1.116 477 F CA -0.630 57.326 58.000 -0.074 0.000 0.930 477 F CB 2.469 41.411 39.000 -0.096 0.000 1.146 477 F HN 0.425 nan 8.300 nan 0.000 0.447 478 S N 4.744 120.521 115.700 0.128 0.000 2.779 478 S HA 0.632 4.967 4.470 -0.225 0.000 0.293 478 S C -1.190 173.458 174.600 0.081 0.000 1.150 478 S CA -0.465 57.786 58.200 0.085 0.000 1.057 478 S CB 0.889 64.115 63.200 0.044 0.000 1.021 478 S HN 0.275 nan 8.310 nan 0.000 0.485 479 I N 2.565 123.184 120.570 0.081 0.000 2.439 479 I HA 0.375 4.410 4.170 -0.225 0.000 0.285 479 I C 0.562 176.711 176.117 0.053 0.000 1.021 479 I CA -0.529 60.806 61.300 0.058 0.000 1.091 479 I CB 1.422 39.453 38.000 0.052 0.000 1.242 479 I HN 0.565 nan 8.210 nan 0.000 0.439 480 S N 5.055 120.781 115.700 0.043 0.000 2.585 480 S HA 0.136 4.471 4.470 -0.225 0.000 0.273 480 S C 1.402 176.018 174.600 0.027 0.000 1.339 480 S CA -0.398 57.828 58.200 0.043 0.000 1.028 480 S CB 0.530 63.753 63.200 0.038 0.000 0.906 480 S HN 0.681 nan 8.310 nan 0.000 0.528 481 N N 2.138 120.851 118.700 0.021 0.000 2.515 481 N HA -0.079 4.526 4.740 -0.225 0.000 0.185 481 N C 1.097 176.612 175.510 0.008 0.000 1.109 481 N CA 0.879 53.923 53.050 -0.010 0.000 0.903 481 N CB -0.360 38.103 38.487 -0.039 0.000 0.969 481 N HN 0.537 nan 8.380 nan 0.000 0.450 482 S N -1.112 114.601 115.700 0.021 0.000 2.556 482 S HA 0.437 4.772 4.470 -0.225 0.000 0.216 482 S C 0.900 175.510 174.600 0.017 0.000 0.970 482 S CA -0.450 57.762 58.200 0.021 0.000 0.912 482 S CB -0.045 63.170 63.200 0.025 0.000 0.790 482 S HN 0.463 nan 8.310 nan 0.000 0.504 483 A N 3.000 125.831 122.820 0.018 0.000 2.498 483 A HA 0.305 4.490 4.320 -0.225 0.000 0.239 483 A C 1.707 179.301 177.584 0.017 0.000 1.068 483 A CA 0.019 52.064 52.037 0.013 0.000 0.766 483 A CB 0.255 19.263 19.000 0.014 0.000 1.003 483 A HN 0.491 nan 8.150 nan 0.000 0.497 484 E N 1.721 121.923 120.200 0.003 0.000 2.070 484 E HA -0.176 4.039 4.350 -0.225 0.000 0.197 484 E C -0.535 176.081 176.600 0.028 0.000 1.004 484 E CA 1.617 58.018 56.400 0.002 0.000 0.805 484 E CB -0.288 29.399 29.700 -0.023 0.000 0.744 484 E HN 0.628 nan 8.360 nan 0.000 0.451 485 D N 1.974 122.387 120.400 0.021 0.000 2.440 485 D HA 0.187 4.692 4.640 -0.225 0.000 0.252 485 D C -2.262 174.092 176.300 0.089 0.000 1.180 485 D CA -1.540 52.509 54.000 0.081 0.000 0.894 485 D CB 1.935 42.691 40.800 -0.073 0.000 1.111 485 D HN 0.102 nan 8.370 nan 0.000 0.544 486 P HA 0.100 nan 4.420 nan 0.000 0.237 486 P C -0.762 176.692 177.300 0.256 0.000 1.723 486 P CA -0.150 63.048 63.100 0.163 0.000 0.882 486 P CB -0.943 30.823 31.700 0.110 0.000 1.810 487 F N -1.164 118.717 119.950 -0.115 0.000 2.654 487 F HA 0.669 5.061 4.527 -0.225 0.000 0.308 487 F C -1.656 173.976 175.800 -0.280 0.000 1.108 487 F CA -1.611 56.212 58.000 -0.295 0.000 0.957 487 F CB 1.098 39.780 39.000 -0.530 0.000 1.309 487 F HN -0.343 nan 8.300 nan 0.000 0.446 488 I N 2.523 122.905 120.570 -0.314 0.000 2.545 488 I HA 0.766 4.801 4.170 -0.225 0.000 0.292 488 I C -0.716 175.227 176.117 -0.291 0.000 1.040 488 I CA -1.004 60.131 61.300 -0.274 0.000 1.068 488 I CB 1.578 39.545 38.000 -0.055 0.000 1.251 488 I HN 1.001 nan 8.210 nan 0.000 0.424 489 A N 7.520 130.226 122.820 -0.191 0.000 2.422 489 A HA 0.906 5.091 4.320 -0.225 0.000 0.302 489 A C -0.886 176.761 177.584 0.105 0.000 1.041 489 A CA -0.503 51.484 52.037 -0.084 0.000 0.708 489 A CB 1.846 20.735 19.000 -0.185 0.000 1.257 489 A HN 0.658 nan 8.150 nan 0.000 0.414 490 I N -0.115 120.588 120.570 0.222 0.000 2.828 490 I HA 0.937 4.972 4.170 -0.225 0.000 0.302 490 I C -0.659 175.567 176.117 0.182 0.000 1.101 490 I CA -0.951 60.428 61.300 0.133 0.000 1.031 490 I CB 2.429 40.456 38.000 0.046 0.000 1.231 490 I HN 0.955 nan 8.210 nan 0.000 0.427 491 H N 2.646 121.836 119.070 0.200 0.000 2.960 491 H HA 0.728 5.149 4.556 -0.224 0.000 0.323 491 H C 0.306 175.764 175.328 0.215 0.000 1.326 491 H CA -0.414 55.665 56.048 0.052 0.000 1.124 491 H CB 1.122 30.761 29.762 -0.205 0.000 1.853 491 H HN 0.643 nan 8.280 nan 0.000 0.536 492 A N -0.120 122.914 122.820 0.356 0.000 2.032 492 A HA -0.170 4.015 4.320 -0.225 0.000 0.221 492 A C 1.302 179.057 177.584 0.284 0.000 1.165 492 A CA 1.912 54.122 52.037 0.288 0.000 0.645 492 A CB -0.767 18.318 19.000 0.140 0.000 0.807 492 A HN 0.772 nan 8.150 nan 0.000 0.453 493 E N -0.417 120.093 120.200 0.518 0.000 2.463 493 E HA 0.033 4.249 4.350 -0.225 0.000 0.193 493 E C 1.102 177.847 176.600 0.241 0.000 1.041 493 E CA 0.479 57.116 56.400 0.395 0.000 0.879 493 E CB 0.163 30.160 29.700 0.495 0.000 0.997 493 E HN 0.703 nan 8.360 nan 0.000 0.478 494 S N 0.024 115.741 115.700 0.029 0.000 2.578 494 S HA 0.138 4.473 4.470 -0.225 0.000 0.231 494 S C 0.488 175.027 174.600 -0.102 0.000 0.994 494 S CA -0.492 57.630 58.200 -0.130 0.000 0.956 494 S CB 0.186 63.161 63.200 -0.374 0.000 0.870 494 S HN -0.035 nan 8.310 nan 0.000 0.494 495 K N 1.274 121.570 120.400 -0.173 0.000 2.298 495 K HA 0.353 4.538 4.320 -0.225 0.000 0.280 495 K C -0.550 175.878 176.600 -0.288 0.000 1.032 495 K CA -0.639 55.331 56.287 -0.530 0.000 0.958 495 K CB 0.402 32.474 32.500 -0.714 0.000 0.978 495 K HN 0.116 nan 8.250 nan 0.000 0.472 496 L N 0.000 121.057 121.223 -0.277 0.000 2.949 496 L HA 0.000 4.205 4.340 -0.225 0.000 0.249 496 L CA 0.000 54.746 54.840 -0.156 0.000 0.813 496 L CB 0.000 41.988 42.059 -0.118 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502