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 1hqm_1_B DATA FIRST_RESID 3 DATA SEQUENCE ESKLKAPVFT ATTQGDHYGE FVLEPLERGF GVTLGNPLRR ILLSSIPGTA DATA SEQUENCE VTSVYIEDVL HEFSTIPGVK EDVVEIILNL KELVVRFLDP RWRTTLILRA DATA SEQUENCE EGPKEVRAVD FTPSADVEIM NPDLHIATLE EGGKLYMEVR VDRGVGYVPA DATA SEQUENCE ERHGIKDRIN AIPVDAIFSP VRRVAFQVED TRLGQRTDLD KLTLRIWTDG DATA SEQUENCE SVTPLEALNQ AVAILKEHLN YFANPEASL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.604 176.600 0.006 0.000 1.382 3 E CA 0.000 56.403 56.400 0.005 0.000 0.976 3 E CB 0.000 29.703 29.700 0.005 0.000 0.812 4 S N -1.233 114.472 115.700 0.009 0.000 2.630 4 S HA 0.593 5.063 4.470 -0.000 0.000 0.173 4 S C 0.495 175.103 174.600 0.014 0.000 1.048 4 S CA 0.657 58.864 58.200 0.011 0.000 1.172 4 S CB 0.453 63.660 63.200 0.011 0.000 1.638 4 S HN 1.306 nan 8.310 nan 0.000 0.429 5 K N -0.312 120.096 120.400 0.012 0.000 2.442 5 K HA 0.645 4.965 4.320 -0.000 0.000 0.207 5 K C 1.071 177.675 176.600 0.007 0.000 2.678 5 K CA 0.695 56.990 56.287 0.013 0.000 1.378 5 K CB -1.942 30.569 32.500 0.018 0.000 2.933 5 K HN 1.606 nan 8.250 nan 0.000 0.377 6 L N 0.364 121.591 121.223 0.006 0.000 6.828 6 L HA -0.233 4.107 4.340 -0.000 0.000 0.053 6 L C 0.893 177.760 176.870 -0.004 0.000 1.638 6 L CA 2.755 57.596 54.840 0.001 0.000 1.687 6 L CB -2.039 40.019 42.059 -0.002 0.000 2.704 6 L HN 0.914 nan 8.230 nan 0.000 1.061 7 K N 1.719 122.112 120.400 -0.012 0.000 3.129 7 K HA 0.681 5.001 4.320 -0.000 0.000 0.241 7 K C 0.087 176.668 176.600 -0.031 0.000 1.239 7 K CA 0.827 57.101 56.287 -0.023 0.000 1.239 7 K CB 0.191 32.675 32.500 -0.026 0.000 1.347 7 K HN 1.952 nan 8.250 nan 0.000 0.435 8 A N 2.290 125.096 122.820 -0.024 0.000 2.770 8 A HA 0.207 4.527 4.320 -0.000 0.000 0.295 8 A C -2.616 174.961 177.584 -0.012 0.000 1.256 8 A CA -1.181 50.840 52.037 -0.027 0.000 0.870 8 A CB 0.100 19.087 19.000 -0.021 0.000 1.451 8 A HN 0.122 nan 8.150 nan 0.000 0.505 9 P HA 0.127 nan 4.420 nan 0.000 0.270 9 P C -0.178 177.147 177.300 0.041 0.000 1.216 9 P CA 0.196 63.304 63.100 0.015 0.000 0.788 9 P CB 0.695 32.399 31.700 0.006 0.000 0.883 10 V N 2.617 122.573 119.914 0.070 0.000 2.294 10 V HA 0.116 4.236 4.120 -0.000 0.000 0.272 10 V C 0.170 176.362 176.094 0.164 0.000 1.027 10 V CA -0.496 61.858 62.300 0.089 0.000 0.823 10 V CB -0.267 31.590 31.823 0.057 0.000 1.030 10 V HN 0.383 nan 8.190 nan 0.000 0.457 11 F N 4.402 124.338 119.950 -0.024 0.000 2.471 11 F HA 0.458 4.985 4.527 -0.000 0.000 0.365 11 F C 0.643 176.423 175.800 -0.034 0.000 1.095 11 F CA 0.123 58.104 58.000 -0.032 0.000 1.174 11 F CB 0.619 39.582 39.000 -0.062 0.000 1.105 11 F HN 0.406 nan 8.300 nan 0.000 0.535 12 T N 6.334 120.763 114.554 -0.209 0.000 2.840 12 T HA 0.740 5.090 4.350 -0.000 0.000 0.287 12 T C -0.093 174.433 174.700 -0.291 0.000 0.991 12 T CA -0.473 61.488 62.100 -0.233 0.000 0.964 12 T CB 1.267 70.090 68.868 -0.074 0.000 0.954 12 T HN 0.734 nan 8.240 nan 0.000 0.438 13 A N 2.273 124.914 122.820 -0.298 0.000 2.517 13 A HA 0.855 5.175 4.320 -0.000 0.000 0.280 13 A C 0.974 178.566 177.584 0.014 0.000 1.353 13 A CA -0.371 51.626 52.037 -0.068 0.000 0.907 13 A CB 0.430 19.274 19.000 -0.259 0.000 1.495 13 A HN 0.740 nan 8.150 nan 0.000 0.506 14 T N -0.400 114.202 114.554 0.080 0.000 3.051 14 T HA 0.150 4.500 4.350 -0.000 0.000 0.254 14 T C -0.072 174.581 174.700 -0.078 0.000 0.916 14 T CA 0.849 62.900 62.100 -0.082 0.000 0.894 14 T CB -0.446 68.272 68.868 -0.251 0.000 1.251 14 T HN 1.747 nan 8.240 nan 0.000 0.517 15 T N 1.895 116.460 114.554 0.018 0.000 0.749 15 T HA -0.242 4.108 4.350 -0.000 0.000 0.750 15 T C 0.464 175.142 174.700 -0.038 0.000 0.989 15 T CA 0.969 63.078 62.100 0.015 0.000 3.962 15 T CB -0.334 68.545 68.868 0.019 0.000 2.235 15 T HN 0.290 nan 8.240 nan 0.000 0.384 16 Q N 2.970 122.756 119.800 -0.024 0.000 2.396 16 Q HA 0.400 4.740 4.340 -0.000 0.000 0.220 16 Q C 2.053 178.101 176.000 0.081 0.000 0.900 16 Q CA 2.108 57.918 55.803 0.012 0.000 0.925 16 Q CB -0.065 28.683 28.738 0.017 0.000 1.065 16 Q HN 1.551 nan 8.270 nan 0.000 0.535 17 G N -0.522 108.326 108.800 0.081 0.000 3.110 17 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.205 17 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.205 17 G C 0.231 175.136 174.900 0.009 0.000 1.019 17 G CA 0.321 45.445 45.100 0.039 0.000 0.826 17 G HN 0.414 nan 8.290 nan 0.000 0.481 18 D N -0.923 119.490 120.400 0.023 0.000 2.107 18 D HA 0.054 4.694 4.640 -0.000 0.000 0.636 18 D C 0.648 176.984 176.300 0.058 0.000 0.811 18 D CA 0.846 54.829 54.000 -0.028 0.000 1.172 18 D CB -0.280 40.431 40.800 -0.147 0.000 1.419 18 D HN 0.690 nan 8.370 nan 0.000 0.409 19 H N -1.402 117.688 119.070 0.034 0.000 4.229 19 H HA 0.329 4.885 4.556 -0.000 0.000 0.422 19 H C -0.292 174.992 175.328 -0.074 0.000 1.416 19 H CA -1.155 54.915 56.048 0.037 0.000 0.985 19 H CB 0.402 30.235 29.762 0.119 0.000 1.019 19 H HN -0.133 nan 8.280 nan 0.000 0.780 20 Y N 1.155 121.185 120.300 -0.450 0.000 2.755 20 Y HA -0.137 4.413 4.550 -0.000 0.000 0.399 20 Y C -0.221 175.345 175.900 -0.556 0.000 1.133 20 Y CA 0.238 57.774 58.100 -0.940 0.000 1.576 20 Y CB -0.101 37.541 38.460 -1.363 0.000 1.050 20 Y HN 0.714 nan 8.280 nan 0.000 0.513 21 G N 6.804 115.291 108.800 -0.521 0.000 2.975 21 G HA2 0.219 4.179 3.960 -0.000 0.000 0.299 21 G HA3 0.219 4.179 3.960 -0.000 0.000 0.299 21 G C -1.361 172.972 174.900 -0.945 0.000 1.587 21 G CA -0.745 44.007 45.100 -0.580 0.000 1.052 21 G HN 0.664 nan 8.290 nan 0.000 0.545 22 E N 1.831 121.603 120.200 -0.714 0.000 2.480 22 E HA 0.144 4.494 4.350 -0.000 0.000 0.258 22 E C -0.681 175.822 176.600 -0.161 0.000 0.984 22 E CA 0.589 56.710 56.400 -0.465 0.000 0.930 22 E CB 0.848 30.343 29.700 -0.342 0.000 0.936 22 E HN 0.455 nan 8.360 nan 0.000 0.466 23 F N 1.498 121.387 119.950 -0.103 0.000 2.495 23 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 23 F C -0.097 175.684 175.800 -0.031 0.000 1.103 23 F CA -1.301 56.610 58.000 -0.149 0.000 0.949 23 F CB 1.817 40.761 39.000 -0.092 0.000 1.142 23 F HN 0.115 nan 8.300 nan 0.000 0.457 24 V N 4.572 124.570 119.914 0.140 0.000 2.722 24 V HA 0.118 4.238 4.120 -0.000 0.000 0.260 24 V C -0.399 175.828 176.094 0.222 0.000 0.941 24 V CA -0.790 61.617 62.300 0.178 0.000 0.888 24 V CB 0.858 32.743 31.823 0.104 0.000 1.059 24 V HN 0.573 nan 8.190 nan 0.000 0.486 25 L N 0.944 122.389 121.223 0.370 0.000 2.464 25 L HA 0.659 4.999 4.340 -0.000 0.000 0.264 25 L C 0.609 177.579 176.870 0.166 0.000 1.199 25 L CA 0.744 55.769 54.840 0.309 0.000 0.818 25 L CB 0.231 42.422 42.059 0.220 0.000 1.102 25 L HN 0.439 nan 8.230 nan 0.000 0.473 26 E N 0.678 120.948 120.200 0.116 0.000 3.892 26 E HA 0.396 4.746 4.350 -0.000 0.000 0.327 26 E C -2.204 174.439 176.600 0.071 0.000 0.690 26 E CA -1.328 55.124 56.400 0.086 0.000 1.780 26 E CB -0.424 29.317 29.700 0.068 0.000 2.148 26 E HN 0.545 nan 8.360 nan 0.000 0.465 27 P HA -0.056 nan 4.420 nan 0.000 0.257 27 P C -0.960 176.373 177.300 0.054 0.000 1.162 27 P CA 1.204 64.336 63.100 0.052 0.000 0.762 27 P CB 0.076 31.799 31.700 0.039 0.000 0.753 28 L N 2.125 123.394 121.223 0.076 0.000 2.482 28 L HA 0.313 4.653 4.340 -0.000 0.000 0.263 28 L C 0.294 177.253 176.870 0.149 0.000 0.957 28 L CA -1.222 53.680 54.840 0.102 0.000 0.836 28 L CB 2.288 44.424 42.059 0.128 0.000 1.324 28 L HN 0.183 nan 8.230 nan 0.000 0.406 29 E N 2.489 122.802 120.200 0.189 0.000 2.534 29 E HA -0.078 4.272 4.350 -0.000 0.000 0.264 29 E C -0.211 176.498 176.600 0.181 0.000 0.981 29 E CA 0.114 56.631 56.400 0.196 0.000 0.948 29 E CB 0.512 30.373 29.700 0.268 0.000 0.934 29 E HN 0.405 nan 8.360 nan 0.000 0.459 30 R N 2.953 123.500 120.500 0.079 0.000 2.473 30 R HA 0.301 4.641 4.340 -0.000 0.000 0.315 30 R C 0.834 177.083 176.300 -0.086 0.000 0.972 30 R CA 0.665 56.776 56.100 0.018 0.000 1.047 30 R CB -0.113 30.189 30.300 0.003 0.000 0.932 30 R HN 0.651 nan 8.270 nan 0.000 0.411 31 G N 1.791 110.514 108.800 -0.129 0.000 2.198 31 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.156 31 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.156 31 G C -0.013 174.552 174.900 -0.559 0.000 1.012 31 G CA -0.178 44.719 45.100 -0.337 0.000 0.692 31 G HN 0.536 nan 8.290 nan 0.000 0.492 32 F N 0.946 120.911 119.950 0.025 0.000 2.727 32 F HA 0.342 4.869 4.527 -0.000 0.000 0.302 32 F C 2.452 178.270 175.800 0.030 0.000 1.107 32 F CA 0.811 58.820 58.000 0.015 0.000 1.277 32 F CB 0.006 39.005 39.000 -0.002 0.000 1.079 32 F HN 0.164 nan 8.300 nan 0.000 0.594 33 G N 0.367 109.273 108.800 0.177 0.000 2.476 33 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 33 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 33 G C 1.811 176.829 174.900 0.198 0.000 1.164 33 G CA 1.559 46.768 45.100 0.181 0.000 0.768 33 G HN 0.206 nan 8.290 nan 0.000 0.560 34 V N 0.691 120.706 119.914 0.168 0.000 2.239 34 V HA -0.092 4.028 4.120 -0.000 0.000 0.242 34 V C 2.701 178.856 176.094 0.101 0.000 1.038 34 V CA 2.090 64.501 62.300 0.185 0.000 1.002 34 V CB -0.799 31.087 31.823 0.104 0.000 0.641 34 V HN 0.343 nan 8.190 nan 0.000 0.449 35 T N 1.503 116.084 114.554 0.045 0.000 3.728 35 T HA 0.014 4.363 4.350 -0.000 0.000 0.260 35 T C 0.780 175.559 174.700 0.132 0.000 1.177 35 T CA 0.685 62.818 62.100 0.055 0.000 0.987 35 T CB -0.306 68.541 68.868 -0.035 0.000 1.012 35 T HN 0.167 nan 8.240 nan 0.000 0.581 36 L N -1.000 120.266 121.223 0.072 0.000 1.508 36 L HA 0.286 4.626 4.340 -0.000 0.000 0.102 36 L C 2.078 178.889 176.870 -0.098 0.000 1.464 36 L CA 1.120 55.976 54.840 0.027 0.000 1.110 36 L CB -0.980 41.131 42.059 0.087 0.000 2.263 36 L HN 0.260 nan 8.230 nan 0.000 0.455 37 G N 1.371 110.076 108.800 -0.157 0.000 2.564 37 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 37 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 37 G C 1.124 175.426 174.900 -0.997 0.000 1.124 37 G CA 1.109 45.928 45.100 -0.469 0.000 0.764 37 G HN 0.537 nan 8.290 nan 0.000 0.550 38 N N 0.723 119.108 118.700 -0.525 0.000 2.319 38 N HA 0.011 4.751 4.740 -0.000 0.000 0.189 38 N C -0.536 174.892 175.510 -0.137 0.000 1.042 38 N CA 0.286 53.148 53.050 -0.313 0.000 0.879 38 N CB -0.232 38.310 38.487 0.092 0.000 1.052 38 N HN 0.041 nan 8.380 nan 0.000 0.446 39 P HA -0.138 nan 4.420 nan 0.000 0.217 39 P C 1.613 178.890 177.300 -0.038 0.000 1.151 39 P CA 0.965 64.046 63.100 -0.032 0.000 0.849 39 P CB 0.024 31.711 31.700 -0.022 0.000 0.787 40 L N -0.874 120.307 121.223 -0.071 0.000 1.976 40 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 40 L C 2.511 179.371 176.870 -0.016 0.000 1.071 40 L CA 1.803 56.621 54.840 -0.036 0.000 0.746 40 L CB -1.811 40.223 42.059 -0.041 0.000 0.890 40 L HN 0.030 nan 8.230 nan 0.000 0.432 41 R N 0.626 121.086 120.500 -0.067 0.000 2.185 41 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 41 R C 2.216 178.554 176.300 0.063 0.000 1.159 41 R CA 1.375 57.486 56.100 0.018 0.000 0.988 41 R CB -0.243 30.078 30.300 0.034 0.000 0.871 41 R HN 0.360 nan 8.270 nan 0.000 0.458 42 R N 0.005 120.528 120.500 0.038 0.000 2.056 42 R HA 0.026 4.366 4.340 -0.000 0.000 0.220 42 R C 2.553 178.881 176.300 0.046 0.000 1.187 42 R CA 1.252 57.381 56.100 0.048 0.000 0.932 42 R CB -0.436 29.885 30.300 0.035 0.000 0.821 42 R HN 0.157 nan 8.270 nan 0.000 0.449 43 I N 1.745 122.334 120.570 0.032 0.000 2.181 43 I HA -0.350 3.820 4.170 -0.000 0.000 0.247 43 I C 2.258 178.410 176.117 0.060 0.000 1.081 43 I CA 0.961 62.284 61.300 0.038 0.000 1.340 43 I CB -0.362 37.654 38.000 0.027 0.000 1.036 43 I HN 0.278 nan 8.210 nan 0.000 0.417 44 L N 0.214 121.475 121.223 0.064 0.000 2.051 44 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 44 L C 2.315 179.240 176.870 0.092 0.000 1.076 44 L CA 1.925 56.816 54.840 0.085 0.000 0.758 44 L CB -0.908 41.207 42.059 0.093 0.000 0.890 44 L HN 0.274 nan 8.230 nan 0.000 0.433 45 L N -2.186 119.087 121.223 0.083 0.000 2.478 45 L HA -0.060 4.280 4.340 -0.000 0.000 0.223 45 L C 1.334 178.254 176.870 0.082 0.000 1.140 45 L CA 0.060 54.947 54.840 0.078 0.000 0.842 45 L CB -0.223 41.873 42.059 0.062 0.000 0.953 45 L HN 0.252 nan 8.230 nan 0.000 0.452 46 S N -1.773 113.977 115.700 0.084 0.000 4.359 46 S HA 0.133 4.603 4.470 -0.000 0.000 0.202 46 S C 0.472 175.131 174.600 0.097 0.000 1.078 46 S CA -0.522 57.734 58.200 0.094 0.000 1.776 46 S CB 0.333 63.579 63.200 0.077 0.000 0.891 46 S HN 0.097 nan 8.310 nan 0.000 0.780 47 S N 2.319 118.071 115.700 0.087 0.000 3.357 47 S HA -0.009 4.461 4.470 -0.000 0.000 0.355 47 S C -0.563 174.088 174.600 0.084 0.000 0.712 47 S CA 0.541 58.792 58.200 0.085 0.000 2.083 47 S CB -1.486 61.763 63.200 0.083 0.000 1.143 47 S HN 0.362 nan 8.310 nan 0.000 0.628 48 I N 4.177 124.798 120.570 0.084 0.000 2.651 48 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 48 I C -2.456 173.700 176.117 0.065 0.000 1.244 48 I CA -2.483 58.866 61.300 0.081 0.000 1.061 48 I CB 2.046 40.102 38.000 0.094 0.000 1.286 48 I HN 0.127 nan 8.210 nan 0.000 0.434 49 P HA 0.153 nan 4.420 nan 0.000 0.261 49 P C 0.007 177.322 177.300 0.026 0.000 1.183 49 P CA 0.531 63.647 63.100 0.028 0.000 0.761 49 P CB 0.784 32.524 31.700 0.066 0.000 0.785 50 G N 1.904 110.682 108.800 -0.037 0.000 2.680 50 G HA2 0.736 4.696 3.960 -0.000 0.000 0.290 50 G HA3 0.736 4.696 3.960 -0.000 0.000 0.290 50 G C -1.262 173.577 174.900 -0.102 0.000 1.355 50 G CA -0.713 44.384 45.100 -0.005 0.000 0.903 50 G HN 0.580 nan 8.290 nan 0.000 0.474 51 T N -2.878 111.657 114.554 -0.031 0.000 3.170 51 T HA 0.784 5.134 4.350 -0.000 0.000 0.315 51 T C -0.580 174.173 174.700 0.089 0.000 0.967 51 T CA -0.042 62.025 62.100 -0.055 0.000 1.024 51 T CB 1.190 69.881 68.868 -0.295 0.000 1.018 51 T HN 1.941 nan 8.240 nan 0.000 0.449 52 A N 3.149 126.100 122.820 0.219 0.000 2.574 52 A HA 0.776 5.096 4.320 -0.000 0.000 0.297 52 A C -0.095 177.566 177.584 0.129 0.000 1.062 52 A CA -0.913 51.210 52.037 0.143 0.000 0.686 52 A CB 1.408 20.468 19.000 0.101 0.000 1.285 52 A HN 1.063 nan 8.150 nan 0.000 0.403 53 V N 0.753 120.706 119.914 0.066 0.000 3.103 53 V HA 0.136 4.256 4.120 -0.000 0.000 0.292 53 V C 1.492 177.593 176.094 0.011 0.000 1.269 53 V CA 1.827 64.156 62.300 0.048 0.000 1.370 53 V CB 1.041 32.880 31.823 0.026 0.000 0.945 53 V HN 1.278 nan 8.190 nan 0.000 0.521 54 T N 0.418 114.981 114.554 0.014 0.000 3.147 54 T HA 0.209 4.559 4.350 -0.000 0.000 0.275 54 T C 0.052 174.744 174.700 -0.012 0.000 0.879 54 T CA 0.708 62.793 62.100 -0.024 0.000 0.863 54 T CB 0.086 68.962 68.868 0.013 0.000 1.236 54 T HN 0.747 nan 8.240 nan 0.000 0.582 55 S N 0.325 116.033 115.700 0.013 0.000 2.548 55 S HA 0.649 5.119 4.470 -0.000 0.000 0.278 55 S C -1.885 172.740 174.600 0.042 0.000 1.150 55 S CA -0.424 57.788 58.200 0.021 0.000 0.907 55 S CB 1.617 64.831 63.200 0.023 0.000 1.108 55 S HN 0.276 nan 8.310 nan 0.000 0.459 56 V N 4.522 124.465 119.914 0.048 0.000 2.577 56 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 56 V C -0.951 175.220 176.094 0.127 0.000 1.042 56 V CA -0.786 61.558 62.300 0.072 0.000 0.872 56 V CB 1.445 33.298 31.823 0.050 0.000 0.998 56 V HN 0.903 nan 8.190 nan 0.000 0.423 57 Y N 5.263 125.550 120.300 -0.021 0.000 2.331 57 Y HA 0.742 5.292 4.550 -0.000 0.000 0.338 57 Y C -0.323 175.559 175.900 -0.030 0.000 0.976 57 Y CA -1.112 56.977 58.100 -0.017 0.000 1.137 57 Y CB 1.476 39.939 38.460 0.005 0.000 1.172 57 Y HN 0.651 nan 8.280 nan 0.000 0.478 58 I N 6.214 126.924 120.570 0.234 0.000 2.926 58 I HA 0.074 4.244 4.170 -0.000 0.000 0.295 58 I C -0.780 175.367 176.117 0.051 0.000 1.463 58 I CA -0.595 60.684 61.300 -0.035 0.000 0.892 58 I CB 0.758 38.747 38.000 -0.019 0.000 1.874 58 I HN 0.681 nan 8.210 nan 0.000 0.620 59 E N 4.176 124.369 120.200 -0.012 0.000 0.768 59 E HA -0.245 4.105 4.350 -0.000 0.000 0.365 59 E C -0.623 176.078 176.600 0.168 0.000 1.016 59 E CA 1.455 57.955 56.400 0.166 0.000 1.380 59 E CB -0.308 29.444 29.700 0.088 0.000 0.297 59 E HN 0.668 nan 8.360 nan 0.000 0.365 60 D N 0.708 121.225 120.400 0.196 0.000 10.562 60 D HA -0.158 4.482 4.640 -0.000 0.000 0.350 60 D C -0.726 175.599 176.300 0.042 0.000 3.125 60 D CA 0.458 54.509 54.000 0.085 0.000 2.601 60 D CB -0.508 40.322 40.800 0.050 0.000 1.248 60 D HN 0.955 nan 8.370 nan 0.000 0.953 61 V N 0.398 120.305 119.914 -0.012 0.000 4.492 61 V HA -0.281 3.839 4.120 -0.000 0.000 0.478 61 V C 1.944 177.968 176.094 -0.116 0.000 0.803 61 V CA 1.452 63.712 62.300 -0.067 0.000 1.847 61 V CB -1.180 30.609 31.823 -0.057 0.000 2.145 61 V HN 0.421 nan 8.190 nan 0.000 0.499 62 L N 4.664 125.754 121.223 -0.222 0.000 1.868 62 L HA 0.128 4.468 4.340 -0.000 0.000 0.222 62 L C 1.330 178.010 176.870 -0.317 0.000 1.108 62 L CA 0.133 54.783 54.840 -0.315 0.000 0.822 62 L CB -0.637 41.110 42.059 -0.521 0.000 0.891 62 L HN 0.699 nan 8.230 nan 0.000 0.441 63 H N 1.668 120.563 119.070 -0.291 0.000 3.134 63 H HA -0.186 4.369 4.556 -0.000 0.000 0.284 63 H C 1.027 176.120 175.328 -0.391 0.000 0.896 63 H CA 1.016 56.791 56.048 -0.455 0.000 1.366 63 H CB -0.011 29.074 29.762 -1.129 0.000 1.203 63 H HN 0.471 nan 8.280 nan 0.000 0.571 64 E N 2.941 123.111 120.200 -0.051 0.000 2.333 64 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 64 E C 0.083 176.720 176.600 0.062 0.000 1.007 64 E CA 0.165 56.575 56.400 0.017 0.000 0.845 64 E CB 0.026 29.776 29.700 0.082 0.000 0.766 64 E HN 0.435 nan 8.360 nan 0.000 0.507 65 F N -0.051 119.943 119.950 0.074 0.000 2.390 65 F HA 0.595 5.121 4.527 -0.000 0.000 0.361 65 F C -0.044 175.786 175.800 0.050 0.000 1.124 65 F CA -0.578 57.448 58.000 0.043 0.000 1.149 65 F CB 1.126 40.135 39.000 0.014 0.000 1.160 65 F HN -0.153 nan 8.300 nan 0.000 0.501 66 S N 2.599 118.380 115.700 0.135 0.000 2.630 66 S HA 0.573 5.043 4.470 -0.000 0.000 0.278 66 S C -1.343 173.291 174.600 0.056 0.000 1.136 66 S CA -0.282 57.964 58.200 0.076 0.000 1.094 66 S CB 0.713 63.904 63.200 -0.015 0.000 1.232 66 S HN 0.937 nan 8.310 nan 0.000 0.452 67 T N 0.772 115.348 114.554 0.036 0.000 2.840 67 T HA 0.700 5.050 4.350 -0.000 0.000 0.317 67 T C -1.785 172.927 174.700 0.020 0.000 1.401 67 T CA -0.366 61.751 62.100 0.029 0.000 1.028 67 T CB 1.166 70.055 68.868 0.035 0.000 1.317 67 T HN 0.607 nan 8.240 nan 0.000 0.495 68 I N 2.063 122.643 120.570 0.016 0.000 2.608 68 I HA 0.522 4.692 4.170 -0.000 0.000 0.295 68 I C -2.540 173.586 176.117 0.015 0.000 1.049 68 I CA -2.315 58.993 61.300 0.014 0.000 1.063 68 I CB 1.473 39.479 38.000 0.010 0.000 1.248 68 I HN 0.342 nan 8.210 nan 0.000 0.424 69 P HA 0.376 nan 4.420 nan 0.000 0.278 69 P C 0.327 177.634 177.300 0.012 0.000 1.238 69 P CA -0.132 62.976 63.100 0.014 0.000 0.794 69 P CB 0.823 32.530 31.700 0.012 0.000 0.955 70 G N 0.312 109.120 108.800 0.013 0.000 2.272 70 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.280 70 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.280 70 G C -0.330 174.578 174.900 0.014 0.000 1.067 70 G CA -0.148 44.960 45.100 0.012 0.000 0.902 70 G HN 0.537 nan 8.290 nan 0.000 0.500 71 V N 0.141 120.066 119.914 0.018 0.000 2.735 71 V HA 0.258 4.378 4.120 -0.000 0.000 0.276 71 V C 1.230 177.342 176.094 0.031 0.000 1.083 71 V CA -0.049 62.264 62.300 0.022 0.000 0.923 71 V CB 1.447 33.278 31.823 0.013 0.000 1.053 71 V HN 0.440 nan 8.190 nan 0.000 0.471 72 K N 2.090 122.516 120.400 0.045 0.000 2.218 72 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 72 K C 0.833 177.467 176.600 0.057 0.000 1.046 72 K CA 1.682 58.000 56.287 0.053 0.000 0.933 72 K CB 0.454 32.995 32.500 0.068 0.000 0.728 72 K HN 0.719 nan 8.250 nan 0.000 0.454 73 E N 0.637 120.868 120.200 0.053 0.000 3.837 73 E HA 0.120 4.470 4.350 -0.000 0.000 0.280 73 E C -0.285 176.327 176.600 0.021 0.000 1.282 73 E CA -0.262 56.158 56.400 0.034 0.000 1.431 73 E CB 0.463 30.159 29.700 -0.006 0.000 1.509 73 E HN 0.324 nan 8.360 nan 0.000 0.728 74 D N -1.631 118.776 120.400 0.011 0.000 2.592 74 D HA 0.164 4.804 4.640 -0.000 0.000 0.263 74 D C 0.869 177.173 176.300 0.008 0.000 1.132 74 D CA -0.541 53.470 54.000 0.017 0.000 0.996 74 D CB 0.899 41.717 40.800 0.029 0.000 1.442 74 D HN 0.149 nan 8.370 nan 0.000 0.486 75 V N 0.287 120.212 119.914 0.017 0.000 2.217 75 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 75 V C 2.683 178.784 176.094 0.011 0.000 1.050 75 V CA 2.147 64.455 62.300 0.013 0.000 1.007 75 V CB -1.069 30.768 31.823 0.023 0.000 0.639 75 V HN 0.583 nan 8.190 nan 0.000 0.452 76 V N -0.070 119.860 119.914 0.028 0.000 2.428 76 V HA -0.328 3.792 4.120 -0.000 0.000 0.255 76 V C 2.601 178.698 176.094 0.005 0.000 1.080 76 V CA 2.423 64.738 62.300 0.024 0.000 1.083 76 V CB -0.884 30.961 31.823 0.038 0.000 0.665 76 V HN 0.623 nan 8.190 nan 0.000 0.461 77 E N 0.045 120.242 120.200 -0.006 0.000 2.110 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 77 E C 1.820 178.381 176.600 -0.066 0.000 0.988 77 E CA 1.306 57.688 56.400 -0.030 0.000 0.804 77 E CB -0.280 29.399 29.700 -0.035 0.000 0.745 77 E HN 0.540 nan 8.360 nan 0.000 0.458 78 I N 0.452 120.981 120.570 -0.067 0.000 2.163 78 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 78 I C 2.114 178.213 176.117 -0.029 0.000 1.081 78 I CA 0.656 61.912 61.300 -0.074 0.000 1.353 78 I CB -0.456 37.511 38.000 -0.055 0.000 1.054 78 I HN 0.185 nan 8.210 nan 0.000 0.407 79 I N 0.323 120.886 120.570 -0.011 0.000 2.103 79 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 79 I C 2.478 178.598 176.117 0.005 0.000 1.036 79 I CA 2.179 63.481 61.300 0.004 0.000 1.300 79 I CB -1.102 36.905 38.000 0.013 0.000 1.010 79 I HN 0.233 nan 8.210 nan 0.000 0.406 80 L N -0.397 120.827 121.223 0.002 0.000 2.068 80 L HA -0.153 4.187 4.340 -0.000 0.000 0.204 80 L C 2.252 179.125 176.870 0.005 0.000 1.076 80 L CA 1.046 55.891 54.840 0.008 0.000 0.753 80 L CB -0.878 41.187 42.059 0.010 0.000 0.910 80 L HN 0.304 nan 8.230 nan 0.000 0.439 81 N N 0.635 119.327 118.700 -0.013 0.000 2.417 81 N HA -0.193 4.547 4.740 -0.000 0.000 0.187 81 N C 1.716 177.232 175.510 0.012 0.000 1.027 81 N CA 1.152 54.191 53.050 -0.019 0.000 0.891 81 N CB 0.045 38.471 38.487 -0.101 0.000 0.956 81 N HN 0.175 nan 8.380 nan 0.000 0.442 82 L N 1.393 122.627 121.223 0.018 0.000 2.084 82 L HA 0.026 4.366 4.340 -0.000 0.000 0.202 82 L C 2.024 178.911 176.870 0.027 0.000 1.074 82 L CA 1.405 56.270 54.840 0.041 0.000 0.757 82 L CB -0.450 41.635 42.059 0.043 0.000 0.918 82 L HN -0.058 nan 8.230 nan 0.000 0.444 83 K N -0.175 120.236 120.400 0.018 0.000 2.293 83 K HA -0.207 4.112 4.320 -0.000 0.000 0.204 83 K C 0.875 177.490 176.600 0.023 0.000 1.045 83 K CA 1.405 57.700 56.287 0.015 0.000 0.933 83 K CB -0.162 32.349 32.500 0.018 0.000 0.736 83 K HN 0.452 nan 8.250 nan 0.000 0.463 84 E N 0.940 121.157 120.200 0.027 0.000 2.311 84 E HA 0.018 4.368 4.350 -0.000 0.000 0.198 84 E C -0.702 175.913 176.600 0.026 0.000 1.115 84 E CA -0.265 56.154 56.400 0.031 0.000 1.140 84 E CB 0.134 29.856 29.700 0.037 0.000 1.204 84 E HN 0.043 nan 8.360 nan 0.000 0.446 85 L N 0.900 122.131 121.223 0.013 0.000 2.325 85 L HA 0.249 4.589 4.340 -0.000 0.000 0.279 85 L C -0.698 176.160 176.870 -0.021 0.000 1.054 85 L CA -0.752 54.079 54.840 -0.015 0.000 0.804 85 L CB 1.560 43.592 42.059 -0.045 0.000 1.200 85 L HN -0.215 nan 8.230 nan 0.000 0.436 86 V N 5.691 125.582 119.914 -0.038 0.000 2.325 86 V HA 0.454 4.574 4.120 -0.000 0.000 0.280 86 V C -0.022 176.031 176.094 -0.069 0.000 1.016 86 V CA -0.707 61.573 62.300 -0.033 0.000 0.818 86 V CB 1.004 32.819 31.823 -0.014 0.000 1.019 86 V HN 0.617 nan 8.190 nan 0.000 0.434 87 V N 5.053 124.918 119.914 -0.082 0.000 2.973 87 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 87 V C 0.027 176.045 176.094 -0.127 0.000 1.066 87 V CA -0.709 61.509 62.300 -0.136 0.000 1.021 87 V CB 1.910 33.638 31.823 -0.158 0.000 1.076 87 V HN 0.953 nan 8.190 nan 0.000 0.462 88 R N 4.937 125.335 120.500 -0.170 0.000 2.713 88 R HA 0.254 4.594 4.340 -0.000 0.000 0.282 88 R C -0.810 175.417 176.300 -0.122 0.000 1.472 88 R CA -0.502 55.548 56.100 -0.084 0.000 1.060 88 R CB 0.823 31.088 30.300 -0.057 0.000 1.237 88 R HN 0.798 nan 8.270 nan 0.000 0.484 89 F N 6.263 125.946 119.950 -0.446 0.000 2.651 89 F HA 0.175 4.702 4.527 -0.000 0.000 0.369 89 F C 0.959 176.591 175.800 -0.281 0.000 1.187 89 F CA -0.911 56.724 58.000 -0.610 0.000 1.335 89 F CB -0.081 38.502 39.000 -0.695 0.000 1.707 89 F HN 0.465 nan 8.300 nan 0.000 0.637 90 L N 0.234 121.330 121.223 -0.211 0.000 3.799 90 L HA -0.484 3.856 4.340 -0.000 0.000 0.053 90 L C 0.922 177.603 176.870 -0.315 0.000 3.965 90 L CA 1.945 56.656 54.840 -0.215 0.000 1.118 90 L CB -1.128 40.817 42.059 -0.190 0.000 3.270 90 L HN 0.550 nan 8.230 nan 0.000 0.734 91 D N -3.253 116.902 120.400 -0.408 0.000 2.520 91 D HA 0.110 4.750 4.640 -0.000 0.000 0.386 91 D C -1.247 174.825 176.300 -0.380 0.000 1.267 91 D CA 0.368 54.111 54.000 -0.429 0.000 0.958 91 D CB 0.112 40.784 40.800 -0.213 0.000 1.462 91 D HN 0.390 nan 8.370 nan 0.000 0.438 92 P HA 0.014 nan 4.420 nan 0.000 0.206 92 P C 1.111 178.331 177.300 -0.134 0.000 1.085 92 P CA 0.516 63.525 63.100 -0.152 0.000 0.746 92 P CB 0.936 32.607 31.700 -0.048 0.000 0.586 93 R N -3.399 117.102 120.500 0.001 0.000 2.573 93 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 93 R C 0.208 176.712 176.300 0.340 0.000 0.904 93 R CA -0.421 55.746 56.100 0.111 0.000 0.995 93 R CB 0.007 30.354 30.300 0.079 0.000 1.430 93 R HN 0.234 nan 8.270 nan 0.000 0.631 94 W N 3.427 124.806 121.300 0.132 0.000 2.789 94 W HA -0.374 4.286 4.660 -0.000 0.000 0.261 94 W C -0.339 176.358 176.519 0.296 0.000 0.759 94 W CA 2.435 59.938 57.345 0.264 0.000 0.907 94 W CB 0.361 30.042 29.460 0.369 0.000 1.049 94 W HN 0.431 nan 8.180 nan 0.000 0.462 95 R N 2.032 121.929 120.500 -1.005 0.000 2.388 95 R HA 0.218 4.558 4.340 -0.000 0.000 0.157 95 R C -0.461 175.163 176.300 -1.127 0.000 1.187 95 R CA 0.078 55.551 56.100 -1.046 0.000 0.794 95 R CB -1.188 28.903 30.300 -0.350 0.000 1.319 95 R HN 0.466 nan 8.270 nan 0.000 0.545 96 T N -2.247 111.227 114.554 -1.801 0.000 2.888 96 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 96 T C 0.429 174.954 174.700 -0.290 0.000 1.013 96 T CA -0.115 61.550 62.100 -0.725 0.000 0.938 96 T CB 1.425 70.083 68.868 -0.350 0.000 1.298 96 T HN 0.210 nan 8.240 nan 0.000 0.580 97 T N 0.090 114.610 114.554 -0.058 0.000 2.876 97 T HA 0.767 5.117 4.350 -0.000 0.000 0.277 97 T C -0.531 174.245 174.700 0.126 0.000 0.997 97 T CA -0.862 61.260 62.100 0.036 0.000 0.966 97 T CB 0.520 69.408 68.868 0.034 0.000 1.312 97 T HN 0.603 nan 8.240 nan 0.000 0.598 98 L N 0.114 121.408 121.223 0.118 0.000 2.582 98 L HA 0.611 4.951 4.340 -0.000 0.000 0.257 98 L C -1.592 175.347 176.870 0.114 0.000 0.974 98 L CA -0.871 54.066 54.840 0.162 0.000 0.851 98 L CB 2.199 44.379 42.059 0.203 0.000 1.424 98 L HN 0.517 nan 8.230 nan 0.000 0.412 99 I N 2.213 122.855 120.570 0.120 0.000 2.571 99 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 99 I C -1.228 174.839 176.117 -0.084 0.000 1.115 99 I CA -0.436 60.826 61.300 -0.063 0.000 1.045 99 I CB 2.604 40.583 38.000 -0.034 0.000 1.238 99 I HN 0.308 nan 8.210 nan 0.000 0.424 100 L N 5.904 126.939 121.223 -0.314 0.000 2.325 100 L HA 0.720 5.060 4.340 -0.000 0.000 0.279 100 L C 0.484 177.225 176.870 -0.216 0.000 1.054 100 L CA -0.017 54.584 54.840 -0.399 0.000 0.804 100 L CB 1.181 42.827 42.059 -0.688 0.000 1.200 100 L HN 0.726 nan 8.230 nan 0.000 0.436 101 R N 4.402 124.822 120.500 -0.133 0.000 2.346 101 R HA 0.796 5.136 4.340 -0.000 0.000 0.309 101 R C -0.292 175.976 176.300 -0.053 0.000 1.119 101 R CA -0.045 56.036 56.100 -0.031 0.000 1.112 101 R CB 0.164 30.465 30.300 0.002 0.000 1.132 101 R HN 0.885 nan 8.270 nan 0.000 0.538 102 A N 1.545 124.339 122.820 -0.043 0.000 2.362 102 A HA 0.617 4.937 4.320 -0.000 0.000 0.276 102 A C 0.828 178.403 177.584 -0.015 0.000 1.153 102 A CA 0.340 52.351 52.037 -0.043 0.000 0.813 102 A CB 0.016 18.989 19.000 -0.045 0.000 1.081 102 A HN 1.101 nan 8.150 nan 0.000 0.507 103 E N 2.065 122.256 120.200 -0.016 0.000 3.769 103 E HA 0.663 5.013 4.350 -0.000 0.000 0.318 103 E C 1.058 177.655 176.600 -0.004 0.000 0.894 103 E CA -0.029 56.367 56.400 -0.007 0.000 1.973 103 E CB -0.589 29.107 29.700 -0.005 0.000 1.858 103 E HN 1.247 nan 8.360 nan 0.000 0.628 104 G N -0.005 108.794 108.800 -0.002 0.000 2.803 104 G HA2 0.364 4.324 3.960 -0.000 0.000 0.177 104 G HA3 0.364 4.324 3.960 -0.000 0.000 0.177 104 G C -1.924 172.977 174.900 0.002 0.000 1.629 104 G CA 0.353 45.453 45.100 0.000 0.000 1.077 104 G HN 0.535 nan 8.290 nan 0.000 0.556 105 P HA 0.311 nan 4.420 nan 0.000 0.260 105 P C -0.845 176.457 177.300 0.003 0.000 1.651 105 P CA 0.456 63.558 63.100 0.004 0.000 1.139 105 P CB 0.534 32.236 31.700 0.004 0.000 1.756 106 K N 1.542 121.945 120.400 0.005 0.000 2.466 106 K HA 0.361 4.681 4.320 -0.000 0.000 0.277 106 K C -0.182 176.424 176.600 0.011 0.000 1.039 106 K CA -0.859 55.431 56.287 0.004 0.000 0.904 106 K CB 1.512 34.013 32.500 0.003 0.000 1.506 106 K HN 0.263 nan 8.250 nan 0.000 0.441 107 E N 1.396 121.601 120.200 0.009 0.000 2.044 107 E HA 0.175 4.525 4.350 -0.000 0.000 0.282 107 E C -0.508 176.118 176.600 0.042 0.000 1.031 107 E CA -0.435 55.979 56.400 0.023 0.000 0.824 107 E CB 1.147 30.844 29.700 -0.005 0.000 1.076 107 E HN 0.096 nan 8.360 nan 0.000 0.395 108 V N 6.231 126.180 119.914 0.058 0.000 2.393 108 V HA -0.059 4.061 4.120 -0.000 0.000 0.257 108 V C 0.964 177.096 176.094 0.064 0.000 1.040 108 V CA 0.304 62.618 62.300 0.023 0.000 1.097 108 V CB -0.741 31.070 31.823 -0.021 0.000 1.101 108 V HN 0.495 nan 8.190 nan 0.000 0.479 109 R N 3.943 124.481 120.500 0.063 0.000 2.954 109 R HA 0.388 4.728 4.340 -0.000 0.000 0.276 109 R C 0.669 177.075 176.300 0.176 0.000 1.218 109 R CA 0.091 56.258 56.100 0.112 0.000 1.149 109 R CB 0.087 30.446 30.300 0.097 0.000 1.112 109 R HN 0.573 nan 8.270 nan 0.000 0.577 110 A N 0.493 123.468 122.820 0.259 0.000 3.290 110 A HA 0.428 4.748 4.320 -0.000 0.000 0.297 110 A C 0.294 178.163 177.584 0.475 0.000 1.285 110 A CA -0.457 51.881 52.037 0.503 0.000 1.060 110 A CB 0.009 19.153 19.000 0.240 0.000 1.114 110 A HN 0.329 nan 8.150 nan 0.000 0.601 111 V N -1.051 119.188 119.914 0.542 0.000 3.188 111 V HA 0.009 4.129 4.120 -0.000 0.000 0.258 111 V C 0.471 176.789 176.094 0.373 0.000 1.702 111 V CA 0.234 62.775 62.300 0.402 0.000 1.020 111 V CB 0.346 32.274 31.823 0.174 0.000 0.884 111 V HN 0.507 nan 8.190 nan 0.000 0.399 112 D N 1.478 121.967 120.400 0.148 0.000 2.389 112 D HA 0.026 4.666 4.640 -0.000 0.000 0.250 112 D C 0.353 176.553 176.300 -0.166 0.000 1.136 112 D CA 0.604 54.568 54.000 -0.060 0.000 0.945 112 D CB -0.369 40.331 40.800 -0.166 0.000 0.890 112 D HN 0.353 nan 8.370 nan 0.000 0.525 113 F N 0.229 120.180 119.950 0.000 0.000 2.251 113 F HA 0.205 4.732 4.527 -0.000 0.000 0.302 113 F C 1.590 177.397 175.800 0.011 0.000 1.143 113 F CA -0.987 57.010 58.000 -0.005 0.000 1.104 113 F CB -0.208 38.793 39.000 0.001 0.000 1.516 113 F HN -0.415 nan 8.300 nan 0.000 0.511 114 T N 3.658 118.356 114.554 0.241 0.000 2.825 114 T HA 0.087 4.437 4.350 -0.000 0.000 0.270 114 T C -2.088 172.694 174.700 0.138 0.000 0.919 114 T CA -0.850 61.340 62.100 0.150 0.000 1.159 114 T CB -0.421 68.529 68.868 0.137 0.000 0.889 114 T HN 0.230 nan 8.240 nan 0.000 0.565 115 P HA 0.004 nan 4.420 nan 0.000 0.218 115 P C -0.045 177.295 177.300 0.065 0.000 1.473 115 P CA 0.065 63.215 63.100 0.082 0.000 0.957 115 P CB -0.243 31.496 31.700 0.066 0.000 1.772 116 S N 0.266 116.010 115.700 0.075 0.000 2.499 116 S HA 0.498 4.968 4.470 -0.000 0.000 0.275 116 S C 0.893 175.517 174.600 0.040 0.000 1.257 116 S CA -0.510 57.732 58.200 0.070 0.000 1.050 116 S CB 0.494 63.757 63.200 0.106 0.000 0.937 116 S HN 0.362 nan 8.310 nan 0.000 0.490 117 A N 3.719 126.556 122.820 0.028 0.000 2.529 117 A HA 0.230 4.550 4.320 -0.000 0.000 0.243 117 A C 1.239 178.812 177.584 -0.018 0.000 1.781 117 A CA 0.755 52.792 52.037 0.000 0.000 0.877 117 A CB -0.555 18.447 19.000 0.003 0.000 1.601 117 A HN 1.273 nan 8.150 nan 0.000 0.674 118 D N -3.225 117.152 120.400 -0.037 0.000 3.033 118 D HA -0.188 4.452 4.640 -0.000 0.000 0.214 118 D C -0.214 175.966 176.300 -0.200 0.000 1.173 118 D CA 1.490 55.447 54.000 -0.071 0.000 0.930 118 D CB -1.877 38.928 40.800 0.008 0.000 1.092 118 D HN 0.766 nan 8.370 nan 0.000 0.384 119 V N 0.461 120.253 119.914 -0.203 0.000 2.818 119 V HA 0.221 4.341 4.120 -0.000 0.000 0.256 119 V C -0.099 175.870 176.094 -0.208 0.000 0.925 119 V CA -0.839 61.250 62.300 -0.353 0.000 0.908 119 V CB 1.300 32.871 31.823 -0.421 0.000 1.052 119 V HN 0.265 nan 8.190 nan 0.000 0.498 120 E N 2.791 122.888 120.200 -0.172 0.000 2.318 120 E HA 0.599 4.949 4.350 -0.000 0.000 0.265 120 E C -1.118 175.407 176.600 -0.124 0.000 1.069 120 E CA -0.792 55.539 56.400 -0.115 0.000 0.893 120 E CB 1.425 31.077 29.700 -0.080 0.000 1.076 120 E HN 0.477 nan 8.360 nan 0.000 0.414 121 I N 4.301 124.812 120.570 -0.098 0.000 2.330 121 I HA 0.076 4.246 4.170 -0.000 0.000 0.286 121 I C 0.493 176.574 176.117 -0.061 0.000 1.025 121 I CA -0.158 61.081 61.300 -0.102 0.000 1.197 121 I CB 1.204 39.131 38.000 -0.121 0.000 1.358 121 I HN 0.762 nan 8.210 nan 0.000 0.467 122 M N 3.920 123.487 119.600 -0.055 0.000 2.117 122 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 122 M C 0.653 176.939 176.300 -0.022 0.000 1.065 122 M CA 1.329 56.608 55.300 -0.035 0.000 1.114 122 M CB -0.660 31.921 32.600 -0.030 0.000 1.361 122 M HN 0.557 nan 8.290 nan 0.000 0.408 123 N N 0.852 119.539 118.700 -0.021 0.000 2.719 123 N HA 0.151 4.891 4.740 -0.000 0.000 0.243 123 N C -2.355 173.161 175.510 0.009 0.000 1.104 123 N CA -1.650 51.400 53.050 -0.001 0.000 0.981 123 N CB -0.188 38.302 38.487 0.005 0.000 1.290 123 N HN 0.188 nan 8.380 nan 0.000 0.513 124 P HA -0.143 nan 4.420 nan 0.000 0.214 124 P C -0.079 177.260 177.300 0.066 0.000 1.162 124 P CA 1.251 64.374 63.100 0.038 0.000 0.879 124 P CB 0.455 32.173 31.700 0.030 0.000 0.786 125 D N 0.211 120.645 120.400 0.057 0.000 2.045 125 D HA 0.241 4.881 4.640 -0.000 0.000 0.280 125 D C 0.454 176.810 176.300 0.092 0.000 1.117 125 D CA -0.098 53.944 54.000 0.071 0.000 1.001 125 D CB -0.871 39.961 40.800 0.054 0.000 1.159 125 D HN 0.006 nan 8.370 nan 0.000 0.477 126 L N -0.320 120.961 121.223 0.096 0.000 1.989 126 L HA -0.157 4.183 4.340 -0.000 0.000 0.641 126 L C 0.752 177.724 176.870 0.171 0.000 1.008 126 L CA 0.228 55.138 54.840 0.117 0.000 1.343 126 L CB -1.510 40.607 42.059 0.097 0.000 2.115 126 L HN 0.609 nan 8.230 nan 0.000 1.011 127 H N 5.186 124.283 119.070 0.045 0.000 2.294 127 H HA -0.278 4.278 4.556 -0.000 0.000 0.282 127 H C 2.017 177.370 175.328 0.042 0.000 1.128 127 H CA 3.305 59.376 56.048 0.037 0.000 1.161 127 H CB 0.173 29.953 29.762 0.030 0.000 1.354 127 H HN 0.705 nan 8.280 nan 0.000 0.474 128 I N -2.346 118.227 120.570 0.004 0.000 4.497 128 I HA -0.427 3.743 4.170 -0.000 0.000 0.059 128 I C 0.965 176.905 176.117 -0.296 0.000 0.607 128 I CA 2.105 63.358 61.300 -0.077 0.000 0.958 128 I CB -1.861 36.173 38.000 0.057 0.000 0.864 128 I HN 0.755 nan 8.210 nan 0.000 0.166 129 A N -0.754 121.896 122.820 -0.283 0.000 2.522 129 A HA 0.637 4.957 4.320 -0.000 0.000 0.294 129 A C -0.517 177.192 177.584 0.207 0.000 1.001 129 A CA 0.292 52.200 52.037 -0.215 0.000 0.642 129 A CB 1.035 19.968 19.000 -0.113 0.000 1.326 129 A HN 0.099 nan 8.150 nan 0.000 0.435 130 T N 1.753 116.460 114.554 0.256 0.000 2.848 130 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 130 T C -0.803 173.945 174.700 0.081 0.000 0.995 130 T CA -0.328 61.884 62.100 0.187 0.000 0.970 130 T CB 0.901 69.876 68.868 0.178 0.000 0.976 130 T HN 1.393 nan 8.240 nan 0.000 0.441 131 L N 1.170 122.421 121.223 0.046 0.000 2.476 131 L HA 0.764 5.104 4.340 -0.000 0.000 0.269 131 L C -0.607 176.274 176.870 0.017 0.000 0.965 131 L CA -0.893 53.962 54.840 0.025 0.000 0.845 131 L CB 1.969 44.034 42.059 0.011 0.000 1.259 131 L HN 0.561 nan 8.230 nan 0.000 0.403 132 E N 2.633 122.843 120.200 0.016 0.000 2.254 132 E HA 0.191 4.541 4.350 -0.000 0.000 0.261 132 E C 0.451 177.055 176.600 0.008 0.000 1.051 132 E CA -0.096 56.310 56.400 0.011 0.000 0.902 132 E CB 1.296 31.003 29.700 0.010 0.000 1.168 132 E HN 0.851 nan 8.360 nan 0.000 0.423 133 E N 1.199 121.402 120.200 0.005 0.000 3.499 133 E HA -0.323 4.027 4.350 -0.000 0.000 0.467 133 E C 0.548 177.150 176.600 0.003 0.000 1.639 133 E CA 1.949 58.352 56.400 0.004 0.000 1.244 133 E CB -1.524 28.179 29.700 0.004 0.000 1.281 133 E HN 0.749 nan 8.360 nan 0.000 0.415 134 G N 1.259 110.061 108.800 0.004 0.000 3.100 134 G HA2 0.308 4.268 3.960 -0.000 0.000 0.246 134 G HA3 0.308 4.268 3.960 -0.000 0.000 0.246 134 G C 0.509 175.411 174.900 0.003 0.000 0.898 134 G CA 0.504 45.605 45.100 0.003 0.000 1.934 134 G HN 0.551 nan 8.290 nan 0.000 0.600 135 G N 0.300 109.102 108.800 0.003 0.000 2.472 135 G HA2 0.155 4.115 3.960 -0.000 0.000 0.291 135 G HA3 0.155 4.115 3.960 -0.000 0.000 0.291 135 G C 0.805 175.706 174.900 0.001 0.000 0.898 135 G CA -0.096 45.005 45.100 0.002 0.000 1.645 135 G HN 0.576 nan 8.290 nan 0.000 0.459 136 K N 2.261 122.663 120.400 0.004 0.000 2.260 136 K HA 0.252 4.572 4.320 -0.000 0.000 0.191 136 K C 0.708 177.316 176.600 0.013 0.000 1.076 136 K CA -0.268 56.025 56.287 0.008 0.000 1.077 136 K CB -0.120 32.386 32.500 0.010 0.000 1.423 136 K HN 0.581 nan 8.250 nan 0.000 0.462 137 L N 0.501 121.733 121.223 0.015 0.000 2.975 137 L HA -0.226 4.114 4.340 -0.000 0.000 0.550 137 L C -1.895 174.996 176.870 0.036 0.000 1.001 137 L CA 0.931 55.773 54.840 0.003 0.000 1.291 137 L CB -0.874 41.165 42.059 -0.033 0.000 1.434 137 L HN 0.552 nan 8.230 nan 0.000 0.696 138 Y N 7.064 127.299 120.300 -0.109 0.000 2.315 138 Y HA 0.747 5.297 4.550 -0.000 0.000 0.324 138 Y C -0.753 175.039 175.900 -0.180 0.000 1.062 138 Y CA -1.008 57.007 58.100 -0.142 0.000 1.159 138 Y CB 1.207 39.578 38.460 -0.149 0.000 1.145 138 Y HN 0.537 nan 8.280 nan 0.000 0.442 139 M N 5.356 124.484 119.600 -0.786 0.000 2.383 139 M HA 0.453 4.933 4.480 -0.000 0.000 0.325 139 M C -0.743 175.135 176.300 -0.704 0.000 1.092 139 M CA -0.514 54.427 55.300 -0.599 0.000 0.961 139 M CB 2.276 34.698 32.600 -0.298 0.000 1.672 139 M HN 0.592 nan 8.290 nan 0.000 0.438 140 E N 2.022 121.949 120.200 -0.456 0.000 3.312 140 E HA 0.214 4.564 4.350 -0.000 0.000 0.215 140 E C -0.866 175.711 176.600 -0.038 0.000 1.160 140 E CA -0.358 55.901 56.400 -0.235 0.000 1.267 140 E CB 1.500 31.113 29.700 -0.146 0.000 1.361 140 E HN 0.413 nan 8.360 nan 0.000 0.433 141 V N 2.137 122.055 119.914 0.007 0.000 2.450 141 V HA 0.009 4.129 4.120 -0.000 0.000 0.281 141 V C 0.657 176.804 176.094 0.088 0.000 1.019 141 V CA 0.433 62.781 62.300 0.080 0.000 1.062 141 V CB 0.380 32.302 31.823 0.164 0.000 0.979 141 V HN 0.465 nan 8.190 nan 0.000 0.477 142 R N 4.492 125.032 120.500 0.067 0.000 2.571 142 R HA 0.712 5.052 4.340 -0.000 0.000 0.259 142 R C -1.303 175.038 176.300 0.067 0.000 1.226 142 R CA -0.447 55.683 56.100 0.049 0.000 1.157 142 R CB 1.398 31.712 30.300 0.023 0.000 1.220 142 R HN 0.547 nan 8.270 nan 0.000 0.605 143 V N 0.663 120.605 119.914 0.048 0.000 3.023 143 V HA 0.184 4.304 4.120 -0.000 0.000 0.294 143 V C -1.038 175.064 176.094 0.013 0.000 1.324 143 V CA -0.822 61.548 62.300 0.116 0.000 0.979 143 V CB 1.929 33.963 31.823 0.351 0.000 1.093 143 V HN 0.897 nan 8.190 nan 0.000 0.434 144 D N 1.736 122.194 120.400 0.096 0.000 2.726 144 D HA 0.635 5.275 4.640 -0.000 0.000 0.241 144 D C -0.706 175.588 176.300 -0.011 0.000 1.150 144 D CA -0.746 53.270 54.000 0.026 0.000 1.089 144 D CB 2.034 42.907 40.800 0.123 0.000 1.260 144 D HN 0.517 nan 8.370 nan 0.000 0.637 145 R N -0.348 120.046 120.500 -0.177 0.000 2.502 145 R HA 0.650 4.990 4.340 -0.000 0.000 0.298 145 R C -0.707 175.119 176.300 -0.790 0.000 1.018 145 R CA -0.524 55.339 56.100 -0.395 0.000 0.899 145 R CB 1.180 31.340 30.300 -0.234 0.000 1.181 145 R HN 0.478 nan 8.270 nan 0.000 0.444 146 G N 0.955 108.914 108.800 -1.401 0.000 2.682 146 G HA2 0.434 4.394 3.960 -0.000 0.000 0.303 146 G HA3 0.434 4.394 3.960 -0.000 0.000 0.303 146 G C -0.317 174.141 174.900 -0.736 0.000 1.341 146 G CA -0.068 44.084 45.100 -1.580 0.000 0.784 146 G HN 0.437 nan 8.290 nan 0.000 0.497 147 V N -2.947 116.828 119.914 -0.232 0.000 3.449 147 V HA 0.623 4.743 4.120 -0.000 0.000 0.208 147 V C 1.740 177.983 176.094 0.248 0.000 1.269 147 V CA 1.462 63.797 62.300 0.059 0.000 1.301 147 V CB -0.581 31.266 31.823 0.040 0.000 1.306 147 V HN 1.236 nan 8.190 nan 0.000 0.531 148 G N -0.290 108.659 108.800 0.248 0.000 2.522 148 G HA2 0.230 4.190 3.960 -0.000 0.000 0.223 148 G HA3 0.230 4.190 3.960 -0.000 0.000 0.223 148 G C -0.753 174.361 174.900 0.356 0.000 1.565 148 G CA 0.549 45.805 45.100 0.260 0.000 1.053 148 G HN 0.581 nan 8.290 nan 0.000 0.547 149 Y N -1.444 118.923 120.300 0.112 0.000 2.409 149 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 149 Y C -0.804 175.089 175.900 -0.012 0.000 0.973 149 Y CA -1.008 57.100 58.100 0.013 0.000 1.064 149 Y CB 2.266 40.725 38.460 -0.002 0.000 1.207 149 Y HN 0.285 nan 8.280 nan 0.000 0.452 150 V N 8.247 127.810 119.914 -0.586 0.000 2.524 150 V HA 0.419 4.539 4.120 -0.000 0.000 0.297 150 V C -2.333 173.454 176.094 -0.511 0.000 1.035 150 V CA -1.467 60.605 62.300 -0.381 0.000 0.867 150 V CB 1.603 33.310 31.823 -0.194 0.000 1.004 150 V HN 0.685 nan 8.190 nan 0.000 0.426 151 P HA 0.305 nan 4.420 nan 0.000 0.344 151 P C -0.145 177.098 177.300 -0.095 0.000 1.321 151 P CA -0.453 62.536 63.100 -0.186 0.000 0.773 151 P CB 1.025 32.703 31.700 -0.036 0.000 1.723 152 A N -0.012 122.794 122.820 -0.023 0.000 2.993 152 A HA 0.091 4.411 4.320 -0.000 0.000 0.281 152 A C 0.940 178.577 177.584 0.089 0.000 1.847 152 A CA 0.615 52.673 52.037 0.036 0.000 1.470 152 A CB -1.546 17.479 19.000 0.042 0.000 1.028 152 A HN 0.508 nan 8.150 nan 0.000 0.604 153 E N 0.256 120.500 120.200 0.072 0.000 2.608 153 E HA 0.093 4.443 4.350 -0.000 0.000 0.204 153 E C 1.734 178.215 176.600 -0.198 0.000 0.884 153 E CA 0.070 56.491 56.400 0.035 0.000 1.533 153 E CB 0.081 29.773 29.700 -0.013 0.000 1.559 153 E HN 0.374 nan 8.360 nan 0.000 0.864 154 R N 0.544 120.974 120.500 -0.117 0.000 2.057 154 R HA 0.129 4.469 4.340 -0.000 0.000 0.229 154 R C -0.154 176.025 176.300 -0.202 0.000 1.136 154 R CA 1.611 57.601 56.100 -0.183 0.000 0.952 154 R CB -0.727 29.544 30.300 -0.048 0.000 0.848 154 R HN 0.435 nan 8.270 nan 0.000 0.430 155 H N -2.473 116.590 119.070 -0.011 0.000 4.489 155 H HA -0.068 4.488 4.556 -0.000 0.000 0.348 155 H C 0.180 175.501 175.328 -0.012 0.000 0.807 155 H CA -0.199 55.843 56.048 -0.010 0.000 0.974 155 H CB -0.810 28.949 29.762 -0.006 0.000 1.238 155 H HN 0.476 nan 8.280 nan 0.000 0.345 156 G N 4.128 112.987 108.800 0.098 0.000 3.102 156 G HA2 0.213 4.173 3.960 -0.000 0.000 0.264 156 G HA3 0.213 4.173 3.960 -0.000 0.000 0.264 156 G C 1.274 176.190 174.900 0.026 0.000 0.788 156 G CA -0.211 44.915 45.100 0.044 0.000 2.029 156 G HN 0.455 nan 8.290 nan 0.000 0.608 157 I N 0.734 121.326 120.570 0.037 0.000 2.053 157 I HA -0.191 3.979 4.170 -0.000 0.000 0.227 157 I C 2.427 178.544 176.117 0.000 0.000 1.017 157 I CA 1.198 62.509 61.300 0.018 0.000 1.315 157 I CB -0.883 37.130 38.000 0.021 0.000 1.036 157 I HN 0.306 nan 8.210 nan 0.000 0.386 158 K N 0.219 120.621 120.400 0.003 0.000 2.048 158 K HA -0.331 3.989 4.320 -0.000 0.000 0.127 158 K C 0.960 177.562 176.600 0.004 0.000 0.879 158 K CA 2.472 58.763 56.287 0.005 0.000 0.565 158 K CB -1.664 30.846 32.500 0.017 0.000 0.585 158 K HN 0.486 nan 8.250 nan 0.000 0.923 159 D N 1.190 121.595 120.400 0.008 0.000 2.977 159 D HA 0.061 4.701 4.640 -0.000 0.000 0.241 159 D C 1.393 177.637 176.300 -0.095 0.000 1.206 159 D CA 0.841 54.830 54.000 -0.018 0.000 0.902 159 D CB -0.069 40.739 40.800 0.015 0.000 1.131 159 D HN 0.372 nan 8.370 nan 0.000 0.447 160 R N -0.200 120.263 120.500 -0.062 0.000 3.272 160 R HA -0.301 4.039 4.340 -0.000 0.000 0.425 160 R C 0.034 176.264 176.300 -0.117 0.000 0.688 160 R CA 2.110 58.167 56.100 -0.072 0.000 0.235 160 R CB -1.056 29.208 30.300 -0.059 0.000 0.583 160 R HN 0.390 nan 8.270 nan 0.000 0.231 161 I N 2.353 122.826 120.570 -0.163 0.000 2.472 161 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 161 I C -0.409 175.495 176.117 -0.355 0.000 1.016 161 I CA -0.307 60.864 61.300 -0.215 0.000 1.348 161 I CB 1.068 38.953 38.000 -0.191 0.000 1.417 161 I HN 0.578 nan 8.210 nan 0.000 0.521 162 N N 4.869 123.374 118.700 -0.325 0.000 3.996 162 N HA -0.152 4.588 4.740 -0.000 0.000 0.296 162 N C -0.273 175.073 175.510 -0.272 0.000 2.150 162 N CA 0.734 53.563 53.050 -0.369 0.000 2.698 162 N CB -0.511 37.570 38.487 -0.677 0.000 0.443 162 N HN 0.915 nan 8.380 nan 0.000 0.615 163 A N 2.143 124.883 122.820 -0.133 0.000 2.011 163 A HA 0.245 4.565 4.320 -0.000 0.000 0.170 163 A C 0.943 178.523 177.584 -0.007 0.000 1.938 163 A CA 0.443 52.452 52.037 -0.046 0.000 1.498 163 A CB -0.464 18.505 19.000 -0.053 0.000 1.619 163 A HN 1.563 nan 8.150 nan 0.000 0.343 164 I N -1.196 119.358 120.570 -0.026 0.000 5.200 164 I HA -0.124 4.045 4.170 -0.000 0.000 0.126 164 I C -2.185 173.938 176.117 0.010 0.000 1.374 164 I CA 0.181 61.480 61.300 -0.001 0.000 2.633 164 I CB -1.935 36.068 38.000 0.006 0.000 2.409 164 I HN 0.267 nan 8.210 nan 0.000 0.319 165 P HA 0.063 nan 4.420 nan 0.000 0.259 165 P C 0.754 178.052 177.300 -0.004 0.000 1.163 165 P CA 0.726 63.829 63.100 0.006 0.000 0.760 165 P CB 1.004 32.713 31.700 0.016 0.000 0.762 166 V N 1.130 121.031 119.914 -0.021 0.000 3.561 166 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 166 V C 0.309 176.343 176.094 -0.099 0.000 1.052 166 V CA -0.503 61.773 62.300 -0.041 0.000 0.973 166 V CB 0.613 32.415 31.823 -0.034 0.000 1.243 166 V HN 0.332 nan 8.190 nan 0.000 0.432 167 D N 0.183 120.492 120.400 -0.151 0.000 2.277 167 D HA 0.565 5.205 4.640 -0.000 0.000 0.250 167 D C -0.113 175.907 176.300 -0.466 0.000 1.032 167 D CA 0.024 53.843 54.000 -0.302 0.000 0.947 167 D CB 1.789 42.389 40.800 -0.333 0.000 1.159 167 D HN 0.975 nan 8.370 nan 0.000 0.460 168 A N 1.799 124.180 122.820 -0.731 0.000 2.990 168 A HA 0.209 4.529 4.320 -0.000 0.000 0.282 168 A C 1.131 178.029 177.584 -1.144 0.000 1.688 168 A CA -0.373 50.935 52.037 -1.214 0.000 1.391 168 A CB -1.307 16.811 19.000 -1.470 0.000 1.112 168 A HN 0.520 nan 8.150 nan 0.000 0.588 169 I N -0.807 119.399 120.570 -0.607 0.000 3.784 169 I HA 0.232 4.402 4.170 -0.000 0.000 0.314 169 I C -0.601 175.519 176.117 0.005 0.000 1.401 169 I CA -0.630 60.614 61.300 -0.094 0.000 1.254 169 I CB -0.999 37.055 38.000 0.091 0.000 1.165 169 I HN 0.406 nan 8.210 nan 0.000 0.420 170 F N 0.860 120.839 119.950 0.049 0.000 2.404 170 F HA 0.734 5.261 4.527 -0.000 0.000 0.359 170 F C -0.024 175.816 175.800 0.066 0.000 1.134 170 F CA -1.982 56.042 58.000 0.039 0.000 1.160 170 F CB -0.231 38.765 39.000 -0.006 0.000 1.186 170 F HN 0.123 nan 8.300 nan 0.000 0.526 171 S N 3.548 119.417 115.700 0.282 0.000 2.240 171 S HA 0.189 4.659 4.470 -0.000 0.000 0.234 171 S C -2.268 172.421 174.600 0.150 0.000 0.850 171 S CA -0.785 57.535 58.200 0.199 0.000 1.015 171 S CB 1.334 64.656 63.200 0.203 0.000 1.268 171 S HN 0.266 nan 8.310 nan 0.000 0.384 172 P HA -0.193 nan 4.420 nan 0.000 0.221 172 P C 0.750 178.123 177.300 0.121 0.000 1.153 172 P CA 1.479 64.646 63.100 0.111 0.000 0.858 172 P CB -0.152 31.608 31.700 0.101 0.000 0.783 173 V N -3.616 116.375 119.914 0.128 0.000 2.686 173 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 173 V C 0.933 177.106 176.094 0.131 0.000 1.057 173 V CA -0.355 62.030 62.300 0.141 0.000 1.012 173 V CB 1.533 33.439 31.823 0.137 0.000 1.006 173 V HN -0.107 nan 8.190 nan 0.000 0.477 174 R N 2.096 122.685 120.500 0.148 0.000 2.572 174 R HA 0.454 4.794 4.340 -0.000 0.000 0.370 174 R C 0.195 176.520 176.300 0.042 0.000 1.005 174 R CA -0.263 55.892 56.100 0.091 0.000 1.146 174 R CB 0.690 31.042 30.300 0.087 0.000 1.390 174 R HN 0.876 nan 8.270 nan 0.000 0.553 175 R N 0.214 120.779 120.500 0.108 0.000 3.513 175 R HA 0.159 4.499 4.340 -0.000 0.000 0.243 175 R C -2.208 174.238 176.300 0.244 0.000 1.033 175 R CA -0.335 55.791 56.100 0.045 0.000 1.083 175 R CB 1.491 31.610 30.300 -0.301 0.000 1.246 175 R HN -0.062 nan 8.270 nan 0.000 0.526 176 V N 2.841 122.862 119.914 0.179 0.000 2.559 176 V HA 0.718 4.838 4.120 -0.000 0.000 0.289 176 V C -0.560 175.669 176.094 0.226 0.000 1.036 176 V CA -0.391 62.047 62.300 0.229 0.000 0.887 176 V CB 1.310 33.237 31.823 0.175 0.000 1.022 176 V HN 0.892 nan 8.190 nan 0.000 0.442 177 A N 4.677 127.658 122.820 0.267 0.000 2.386 177 A HA 1.110 5.430 4.320 -0.000 0.000 0.308 177 A C -1.085 176.710 177.584 0.352 0.000 1.128 177 A CA -0.715 51.465 52.037 0.238 0.000 0.789 177 A CB 2.023 21.110 19.000 0.145 0.000 1.325 177 A HN 1.743 nan 8.150 nan 0.000 0.437 178 F N -0.475 119.521 119.950 0.076 0.000 2.683 178 F HA 0.514 5.041 4.527 -0.000 0.000 0.333 178 F C -0.833 175.004 175.800 0.063 0.000 1.160 178 F CA -0.745 57.301 58.000 0.077 0.000 1.099 178 F CB 0.424 39.474 39.000 0.084 0.000 1.344 178 F HN 0.838 nan 8.300 nan 0.000 0.534 179 Q N 2.872 122.689 119.800 0.028 0.000 2.204 179 Q HA 0.747 5.087 4.340 -0.000 0.000 0.254 179 Q C -1.635 174.423 176.000 0.098 0.000 0.981 179 Q CA -1.142 54.633 55.803 -0.048 0.000 0.897 179 Q CB 2.664 31.397 28.738 -0.008 0.000 1.273 179 Q HN 0.884 nan 8.270 nan 0.000 0.464 180 V N 1.386 121.336 119.914 0.061 0.000 2.647 180 V HA 0.158 4.278 4.120 -0.000 0.000 0.305 180 V C -0.400 175.737 176.094 0.072 0.000 1.162 180 V CA -0.354 62.016 62.300 0.117 0.000 1.248 180 V CB 0.450 32.368 31.823 0.159 0.000 1.508 180 V HN 0.928 nan 8.190 nan 0.000 0.647 181 E N 2.239 122.473 120.200 0.058 0.000 2.467 181 E HA 0.018 4.368 4.350 -0.000 0.000 0.264 181 E C -0.425 176.204 176.600 0.049 0.000 1.020 181 E CA 0.282 56.708 56.400 0.042 0.000 0.945 181 E CB 0.583 30.306 29.700 0.038 0.000 0.942 181 E HN 0.779 nan 8.360 nan 0.000 0.449 182 D N 2.737 123.160 120.400 0.038 0.000 2.163 182 D HA 0.260 4.900 4.640 -0.000 0.000 0.248 182 D C -0.345 175.975 176.300 0.034 0.000 1.035 182 D CA -0.501 53.523 54.000 0.039 0.000 0.872 182 D CB 1.773 42.592 40.800 0.031 0.000 1.183 182 D HN 0.445 nan 8.370 nan 0.000 0.445 183 T N -3.245 111.331 114.554 0.037 0.000 2.838 183 T HA 0.800 5.150 4.350 -0.000 0.000 0.292 183 T C -0.037 174.682 174.700 0.030 0.000 1.113 183 T CA -1.037 61.082 62.100 0.031 0.000 1.008 183 T CB 1.518 70.406 68.868 0.033 0.000 1.259 183 T HN 0.667 nan 8.240 nan 0.000 0.520 184 R N 0.518 121.034 120.500 0.025 0.000 2.638 184 R HA 0.595 4.935 4.340 -0.000 0.000 0.269 184 R C 1.127 177.439 176.300 0.021 0.000 1.393 184 R CA -0.291 55.823 56.100 0.023 0.000 1.531 184 R CB -1.334 28.978 30.300 0.020 0.000 1.327 184 R HN 0.787 nan 8.270 nan 0.000 0.709 185 L N -0.279 120.957 121.223 0.023 0.000 2.261 185 L HA 0.003 4.343 4.340 -0.000 0.000 0.216 185 L C 1.660 178.540 176.870 0.018 0.000 1.114 185 L CA 1.637 56.489 54.840 0.019 0.000 0.777 185 L CB 0.333 42.405 42.059 0.021 0.000 0.910 185 L HN 0.601 nan 8.230 nan 0.000 0.440 186 G N -0.736 108.076 108.800 0.020 0.000 3.161 186 G HA2 0.201 4.161 3.960 -0.000 0.000 0.328 186 G HA3 0.201 4.161 3.960 -0.000 0.000 0.328 186 G C 0.598 175.508 174.900 0.017 0.000 1.037 186 G CA -0.349 44.761 45.100 0.018 0.000 1.416 186 G HN 0.056 nan 8.290 nan 0.000 0.486 187 Q N 1.386 121.195 119.800 0.014 0.000 2.686 187 Q HA -0.362 3.978 4.340 -0.000 0.000 0.458 187 Q C 1.338 177.346 176.000 0.014 0.000 0.801 187 Q CA 2.127 57.938 55.803 0.013 0.000 1.005 187 Q CB -0.780 27.965 28.738 0.011 0.000 1.537 187 Q HN 0.773 nan 8.270 nan 0.000 1.090 188 R N 2.078 122.586 120.500 0.014 0.000 4.368 188 R HA -0.121 4.219 4.340 -0.000 0.000 0.192 188 R C 0.662 176.972 176.300 0.017 0.000 0.393 188 R CA 1.010 57.119 56.100 0.015 0.000 0.925 188 R CB -0.569 29.742 30.300 0.018 0.000 0.967 188 R HN 0.594 nan 8.270 nan 0.000 0.277 189 T N 0.417 114.980 114.554 0.014 0.000 3.288 189 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 189 T C 0.261 174.971 174.700 0.017 0.000 1.201 189 T CA 0.928 63.037 62.100 0.015 0.000 1.036 189 T CB -0.395 68.480 68.868 0.012 0.000 0.891 189 T HN 0.742 nan 8.240 nan 0.000 0.571 190 D N 0.566 120.978 120.400 0.019 0.000 2.714 190 D HA 0.213 4.853 4.640 -0.000 0.000 0.264 190 D C -0.729 175.587 176.300 0.027 0.000 1.231 190 D CA -0.555 53.457 54.000 0.021 0.000 0.802 190 D CB -0.198 40.611 40.800 0.015 0.000 1.319 190 D HN 0.338 nan 8.370 nan 0.000 0.528 191 L N 0.993 122.236 121.223 0.035 0.000 2.319 191 L HA 0.332 4.671 4.340 -0.000 0.000 0.281 191 L C -0.053 176.851 176.870 0.057 0.000 1.005 191 L CA -0.955 53.913 54.840 0.047 0.000 0.828 191 L CB 1.578 43.666 42.059 0.048 0.000 1.227 191 L HN -0.058 nan 8.230 nan 0.000 0.415 192 D N 2.967 123.408 120.400 0.068 0.000 2.622 192 D HA -0.057 4.583 4.640 -0.000 0.000 0.227 192 D C 0.243 176.598 176.300 0.091 0.000 1.159 192 D CA 1.097 55.146 54.000 0.082 0.000 0.865 192 D CB 0.528 41.390 40.800 0.103 0.000 1.207 192 D HN 0.355 nan 8.370 nan 0.000 0.492 193 K N 3.552 124.011 120.400 0.098 0.000 2.896 193 K HA 0.075 4.395 4.320 -0.000 0.000 0.228 193 K C 0.247 176.923 176.600 0.127 0.000 1.151 193 K CA -0.562 55.786 56.287 0.103 0.000 1.035 193 K CB 0.351 32.900 32.500 0.081 0.000 1.263 193 K HN 0.259 nan 8.250 nan 0.000 0.574 194 L N 1.261 122.577 121.223 0.155 0.000 2.252 194 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 194 L C -0.199 176.792 176.870 0.202 0.000 0.806 194 L CA 2.302 57.261 54.840 0.198 0.000 1.154 194 L CB -0.625 41.543 42.059 0.183 0.000 0.945 194 L HN 0.940 nan 8.230 nan 0.000 0.398 195 T N -0.753 113.930 114.554 0.215 0.000 0.786 195 T HA 0.044 4.394 4.350 -0.000 0.000 0.763 195 T C -0.876 173.960 174.700 0.226 0.000 0.997 195 T CA -0.668 61.547 62.100 0.192 0.000 3.981 195 T CB -0.364 68.593 68.868 0.147 0.000 2.271 195 T HN 0.347 nan 8.240 nan 0.000 0.399 196 L N 2.849 124.180 121.223 0.180 0.000 2.333 196 L HA 0.843 5.183 4.340 -0.000 0.000 0.263 196 L C 0.015 176.880 176.870 -0.009 0.000 1.014 196 L CA -0.496 54.430 54.840 0.145 0.000 0.820 196 L CB 1.863 44.022 42.059 0.165 0.000 1.352 196 L HN 0.755 nan 8.230 nan 0.000 0.421 197 R N 2.396 122.916 120.500 0.033 0.000 2.718 197 R HA 0.442 4.782 4.340 -0.000 0.000 0.266 197 R C -1.276 174.985 176.300 -0.066 0.000 1.776 197 R CA -0.635 55.463 56.100 -0.004 0.000 1.567 197 R CB 0.256 30.691 30.300 0.226 0.000 1.336 197 R HN 0.272 nan 8.270 nan 0.000 0.619 198 I N 2.204 122.651 120.570 -0.205 0.000 2.396 198 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 198 I C -0.554 175.511 176.117 -0.087 0.000 1.056 198 I CA -0.043 61.230 61.300 -0.044 0.000 1.365 198 I CB 0.223 38.207 38.000 -0.025 0.000 1.407 198 I HN 0.391 nan 8.210 nan 0.000 0.509 199 W N 5.910 127.218 121.300 0.014 0.000 2.478 199 W HA 0.676 5.336 4.660 -0.000 0.000 0.318 199 W C -0.100 176.460 176.519 0.068 0.000 1.062 199 W CA -0.554 56.811 57.345 0.033 0.000 1.210 199 W CB 1.627 31.063 29.460 -0.040 0.000 1.325 199 W HN 0.512 nan 8.180 nan 0.000 0.496 200 T N -0.639 114.097 114.554 0.304 0.000 3.012 200 T HA 0.341 4.691 4.350 -0.000 0.000 0.330 200 T C -0.834 173.981 174.700 0.193 0.000 1.321 200 T CA -0.617 61.611 62.100 0.214 0.000 1.067 200 T CB 2.299 71.264 68.868 0.162 0.000 1.235 200 T HN 0.330 nan 8.240 nan 0.000 0.479 201 D N 1.222 121.706 120.400 0.141 0.000 2.292 201 D HA 0.200 4.840 4.640 -0.000 0.000 0.322 201 D C 1.483 177.821 176.300 0.063 0.000 1.087 201 D CA 0.454 54.506 54.000 0.087 0.000 0.857 201 D CB 0.342 41.198 40.800 0.093 0.000 1.445 201 D HN 0.919 nan 8.370 nan 0.000 0.528 202 G N 0.966 109.814 108.800 0.079 0.000 2.991 202 G HA2 0.358 4.318 3.960 -0.000 0.000 0.262 202 G HA3 0.358 4.318 3.960 -0.000 0.000 0.262 202 G C 0.887 175.821 174.900 0.056 0.000 0.765 202 G CA 1.191 46.331 45.100 0.067 0.000 2.051 202 G HN 0.546 nan 8.290 nan 0.000 0.602 203 S N -0.960 114.763 115.700 0.038 0.000 4.148 203 S HA -0.303 4.167 4.470 -0.000 0.000 0.257 203 S C 0.691 175.317 174.600 0.043 0.000 1.860 203 S CA 0.606 58.824 58.200 0.031 0.000 4.239 203 S CB -1.708 61.512 63.200 0.033 0.000 0.215 203 S HN 1.150 nan 8.310 nan 0.000 0.454 204 V N 5.333 125.284 119.914 0.061 0.000 2.509 204 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 204 V C 1.659 177.800 176.094 0.078 0.000 1.014 204 V CA 0.588 62.930 62.300 0.070 0.000 1.127 204 V CB -0.300 31.572 31.823 0.082 0.000 0.925 204 V HN 1.135 nan 8.190 nan 0.000 0.480 205 T N 4.926 119.522 114.554 0.071 0.000 2.908 205 T HA 0.058 4.408 4.350 -0.000 0.000 0.325 205 T C -1.420 173.350 174.700 0.117 0.000 1.092 205 T CA -0.716 61.434 62.100 0.083 0.000 1.125 205 T CB 0.815 69.726 68.868 0.072 0.000 1.016 205 T HN 0.461 nan 8.240 nan 0.000 0.550 206 P HA -0.113 nan 4.420 nan 0.000 0.208 206 P C 1.888 179.354 177.300 0.278 0.000 1.189 206 P CA 0.474 63.678 63.100 0.173 0.000 0.931 206 P CB -0.184 31.589 31.700 0.121 0.000 0.783 207 L N 0.248 121.708 121.223 0.395 0.000 2.034 207 L HA -0.254 4.086 4.340 -0.000 0.000 0.217 207 L C 2.078 179.043 176.870 0.158 0.000 1.077 207 L CA 1.988 57.024 54.840 0.328 0.000 0.769 207 L CB -1.552 40.567 42.059 0.100 0.000 0.890 207 L HN 0.001 nan 8.230 nan 0.000 0.435 208 E N -0.672 119.601 120.200 0.122 0.000 2.097 208 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 208 E C 2.175 178.838 176.600 0.104 0.000 1.000 208 E CA 1.272 57.724 56.400 0.087 0.000 0.804 208 E CB -0.357 29.387 29.700 0.074 0.000 0.740 208 E HN 0.711 nan 8.360 nan 0.000 0.454 209 A N 1.279 124.178 122.820 0.133 0.000 1.865 209 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 209 A C 2.117 179.784 177.584 0.138 0.000 1.191 209 A CA 1.371 53.487 52.037 0.132 0.000 0.623 209 A CB -0.775 18.312 19.000 0.145 0.000 0.826 209 A HN 0.248 nan 8.150 nan 0.000 0.444 210 L N 0.919 122.257 121.223 0.192 0.000 1.934 210 L HA -0.282 4.058 4.340 -0.000 0.000 0.227 210 L C 1.980 178.917 176.870 0.112 0.000 1.084 210 L CA 2.714 57.670 54.840 0.194 0.000 0.790 210 L CB -1.288 40.957 42.059 0.310 0.000 0.896 210 L HN 0.468 nan 8.230 nan 0.000 0.437 211 N N -0.421 118.330 118.700 0.084 0.000 2.096 211 N HA -0.308 4.432 4.740 -0.000 0.000 0.195 211 N C 1.851 177.385 175.510 0.039 0.000 1.017 211 N CA 1.965 55.041 53.050 0.042 0.000 0.870 211 N CB -0.363 38.141 38.487 0.028 0.000 1.024 211 N HN 0.577 nan 8.380 nan 0.000 0.434 212 Q N 0.446 120.279 119.800 0.055 0.000 2.029 212 Q HA -0.167 4.172 4.340 -0.000 0.000 0.209 212 Q C 2.100 178.131 176.000 0.052 0.000 0.999 212 Q CA 2.269 58.104 55.803 0.053 0.000 0.857 212 Q CB -0.162 28.616 28.738 0.067 0.000 0.926 212 Q HN 0.444 nan 8.270 nan 0.000 0.415 213 A N -0.325 122.533 122.820 0.062 0.000 1.865 213 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 213 A C 2.211 179.816 177.584 0.035 0.000 1.191 213 A CA 1.759 53.829 52.037 0.055 0.000 0.623 213 A CB -0.993 18.045 19.000 0.063 0.000 0.826 213 A HN 0.327 nan 8.150 nan 0.000 0.444 214 V N -0.099 119.830 119.914 0.026 0.000 2.527 214 V HA -0.311 3.809 4.120 -0.000 0.000 0.255 214 V C 2.843 178.932 176.094 -0.008 0.000 1.081 214 V CA 2.086 64.383 62.300 -0.005 0.000 1.092 214 V CB -1.443 30.366 31.823 -0.024 0.000 0.673 214 V HN 0.646 nan 8.190 nan 0.000 0.470 215 A N 0.025 122.849 122.820 0.007 0.000 1.878 215 A HA -0.001 4.319 4.320 -0.000 0.000 0.213 215 A C 2.119 179.712 177.584 0.015 0.000 1.192 215 A CA 1.232 53.270 52.037 0.003 0.000 0.619 215 A CB -0.416 18.590 19.000 0.010 0.000 0.837 215 A HN 0.474 nan 8.150 nan 0.000 0.446 216 I N -0.463 120.130 120.570 0.039 0.000 2.315 216 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 216 I C 2.405 178.578 176.117 0.094 0.000 1.125 216 I CA 1.213 62.559 61.300 0.076 0.000 1.392 216 I CB -0.301 37.750 38.000 0.085 0.000 1.065 216 I HN 0.376 nan 8.210 nan 0.000 0.424 217 L N 0.777 122.028 121.223 0.046 0.000 2.049 217 L HA -0.112 4.227 4.340 -0.000 0.000 0.203 217 L C 2.439 179.329 176.870 0.034 0.000 1.074 217 L CA 1.792 56.654 54.840 0.037 0.000 0.749 217 L CB -0.466 41.596 42.059 0.005 0.000 0.907 217 L HN 0.020 nan 8.230 nan 0.000 0.439 218 K N -0.519 119.878 120.400 -0.004 0.000 2.025 218 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 218 K C 2.027 178.584 176.600 -0.071 0.000 1.049 218 K CA 1.494 57.764 56.287 -0.028 0.000 0.933 218 K CB -0.278 32.199 32.500 -0.039 0.000 0.714 218 K HN 0.365 nan 8.250 nan 0.000 0.438 219 E N 0.408 120.565 120.200 -0.072 0.000 2.136 219 E HA -0.285 4.065 4.350 -0.000 0.000 0.202 219 E C 2.077 178.443 176.600 -0.389 0.000 1.019 219 E CA 1.441 57.755 56.400 -0.143 0.000 0.819 219 E CB 0.041 29.701 29.700 -0.067 0.000 0.739 219 E HN 0.351 nan 8.360 nan 0.000 0.458 220 H N -0.205 118.633 119.070 -0.388 0.000 2.317 220 H HA -0.022 4.534 4.556 -0.000 0.000 0.304 220 H C 2.427 177.453 175.328 -0.504 0.000 1.067 220 H CA 1.190 56.847 56.048 -0.651 0.000 1.352 220 H CB -0.175 29.486 29.762 -0.168 0.000 1.398 220 H HN 0.204 nan 8.280 nan 0.000 0.510 221 L N 0.884 122.124 121.223 0.028 0.000 2.103 221 L HA -0.275 4.064 4.340 -0.000 0.000 0.215 221 L C 1.890 178.898 176.870 0.230 0.000 1.080 221 L CA 1.377 56.341 54.840 0.207 0.000 0.764 221 L CB -0.399 41.705 42.059 0.076 0.000 0.890 221 L HN 0.375 nan 8.230 nan 0.000 0.435 222 N N -1.501 117.185 118.700 -0.022 0.000 2.443 222 N HA -0.211 4.529 4.740 -0.000 0.000 0.184 222 N C 1.561 177.143 175.510 0.119 0.000 1.037 222 N CA 0.607 53.671 53.050 0.022 0.000 0.896 222 N CB -0.105 38.349 38.487 -0.055 0.000 0.959 222 N HN 0.458 nan 8.380 nan 0.000 0.442 223 Y N -0.312 120.015 120.300 0.045 0.000 2.384 223 Y HA -0.145 4.404 4.550 -0.000 0.000 0.289 223 Y C 0.191 175.981 175.900 -0.185 0.000 1.152 223 Y CA -0.030 57.987 58.100 -0.140 0.000 1.258 223 Y CB -0.066 38.223 38.460 -0.285 0.000 0.979 223 Y HN 0.012 nan 8.280 nan 0.000 0.549 224 F N -0.077 119.968 119.950 0.158 0.000 2.573 224 F HA 0.387 4.914 4.527 -0.000 0.000 0.349 224 F C 0.649 176.488 175.800 0.065 0.000 1.213 224 F CA -0.425 57.633 58.000 0.097 0.000 1.300 224 F CB -0.298 38.746 39.000 0.074 0.000 1.661 224 F HN -0.063 nan 8.300 nan 0.000 0.616 225 A N 0.852 123.778 122.820 0.176 0.000 2.185 225 A HA 0.291 4.611 4.320 -0.000 0.000 0.208 225 A C 0.564 178.197 177.584 0.083 0.000 2.237 225 A CA -0.388 51.720 52.037 0.119 0.000 1.587 225 A CB 0.116 19.173 19.000 0.094 0.000 1.091 225 A HN 0.271 nan 8.150 nan 0.000 0.449 226 N N 2.141 120.875 118.700 0.057 0.000 2.420 226 N HA 0.372 5.112 4.740 -0.000 0.000 0.262 226 N C -2.154 173.376 175.510 0.033 0.000 1.144 226 N CA -0.538 52.535 53.050 0.038 0.000 0.952 226 N CB 0.593 39.095 38.487 0.025 0.000 1.081 226 N HN 0.455 nan 8.380 nan 0.000 0.480 227 P HA 0.325 nan 4.420 nan 0.000 0.293 227 P C -0.918 176.392 177.300 0.017 0.000 1.304 227 P CA -0.271 62.848 63.100 0.031 0.000 0.767 227 P CB 1.423 33.148 31.700 0.042 0.000 1.247 228 E N -0.750 119.459 120.200 0.015 0.000 2.777 228 E HA 0.466 4.816 4.350 -0.000 0.000 0.375 228 E C -0.523 176.085 176.600 0.012 0.000 1.093 228 E CA -0.406 55.999 56.400 0.009 0.000 0.755 228 E CB 0.507 30.207 29.700 -0.000 0.000 1.595 228 E HN 0.560 nan 8.360 nan 0.000 0.380 229 A N 1.708 124.537 122.820 0.015 0.000 2.523 229 A HA 0.739 5.059 4.320 -0.000 0.000 0.251 229 A C -0.087 177.505 177.584 0.013 0.000 1.706 229 A CA -0.098 51.949 52.037 0.017 0.000 0.847 229 A CB 0.499 19.509 19.000 0.018 0.000 1.571 229 A HN 0.426 nan 8.150 nan 0.000 0.625 230 S N -1.478 114.230 115.700 0.013 0.000 2.467 230 S HA 0.382 4.852 4.470 -0.000 0.000 0.320 230 S C -0.370 174.237 174.600 0.011 0.000 0.940 230 S CA -0.158 58.048 58.200 0.011 0.000 0.896 230 S CB 0.069 63.276 63.200 0.010 0.000 1.172 230 S HN 1.672 nan 8.310 nan 0.000 0.450 231 L N 0.000 121.229 121.223 0.010 0.000 2.949 231 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 231 L CA 0.000 54.846 54.840 0.010 0.000 0.813 231 L CB 0.000 42.064 42.059 0.008 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502