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 2zcy_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.286 176.300 -0.024 0.000 2.045 9 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 10 R N 0.310 120.799 120.500 -0.019 0.000 2.979 10 R HA 0.532 4.872 4.340 -0.000 0.000 0.245 10 R C 0.298 176.601 176.300 0.005 0.000 1.104 10 R CA 0.093 56.185 56.100 -0.013 0.000 1.056 10 R CB 0.686 30.953 30.300 -0.054 0.000 1.265 10 R HN 0.348 nan 8.270 nan 0.000 0.470 11 G N 1.253 110.066 108.800 0.021 0.000 2.347 11 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.426 11 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.426 11 G C 0.494 175.416 174.900 0.036 0.000 1.302 11 G CA 0.809 45.923 45.100 0.024 0.000 1.226 11 G HN 0.993 nan 8.290 nan 0.000 0.684 12 E N -2.357 117.820 120.200 -0.039 0.000 4.809 12 E HA -0.399 3.951 4.350 -0.000 0.000 0.177 12 E C 0.621 177.203 176.600 -0.030 0.000 0.994 12 E CA 2.391 58.773 56.400 -0.030 0.000 1.398 12 E CB -0.710 28.971 29.700 -0.031 0.000 1.720 12 E HN 1.805 nan 8.360 nan 0.000 0.335 13 S N -2.129 113.592 115.700 0.034 0.000 2.514 13 S HA 0.201 4.671 4.470 -0.000 0.000 0.296 13 S C -0.281 174.231 174.600 -0.146 0.000 0.634 13 S CA -0.109 58.057 58.200 -0.055 0.000 1.427 13 S CB -0.178 62.940 63.200 -0.137 0.000 1.730 13 S HN 0.319 nan 8.310 nan 0.000 0.457 14 D N -0.056 120.289 120.400 -0.091 0.000 5.123 14 D HA 0.087 4.727 4.640 -0.000 0.000 0.133 14 D C -0.907 175.342 176.300 -0.086 0.000 0.613 14 D CA 1.303 55.274 54.000 -0.049 0.000 0.974 14 D CB -1.226 39.579 40.800 0.008 0.000 0.718 14 D HN 0.851 nan 8.370 nan 0.000 0.591 15 F N 0.125 120.082 119.950 0.012 0.000 2.631 15 F HA 0.530 5.057 4.527 -0.000 0.000 0.308 15 F C 0.317 175.964 175.800 -0.255 0.000 1.097 15 F CA -0.397 57.513 58.000 -0.150 0.000 0.952 15 F CB 1.933 40.877 39.000 -0.092 0.000 1.307 15 F HN 0.227 nan 8.300 nan 0.000 0.450 16 S N 1.183 116.667 115.700 -0.360 0.000 2.669 16 S HA 0.499 4.969 4.470 -0.000 0.000 0.270 16 S C -2.336 172.225 174.600 -0.066 0.000 1.225 16 S CA -1.211 56.703 58.200 -0.476 0.000 0.991 16 S CB 1.538 64.243 63.200 -0.825 0.000 0.987 16 S HN 0.373 nan 8.310 nan 0.000 0.552 17 P HA 0.053 nan 4.420 nan 0.000 0.244 17 P C 0.738 178.024 177.300 -0.023 0.000 1.211 17 P CA 0.482 63.595 63.100 0.023 0.000 0.760 17 P CB -0.443 31.293 31.700 0.060 0.000 0.961 18 S N -1.328 114.160 115.700 -0.352 0.000 2.723 18 S HA -0.086 4.384 4.470 -0.000 0.000 0.255 18 S C 2.050 176.533 174.600 -0.195 0.000 0.981 18 S CA 0.700 58.782 58.200 -0.196 0.000 0.986 18 S CB -1.802 61.311 63.200 -0.145 0.000 0.770 18 S HN 0.353 nan 8.310 nan 0.000 0.546 19 G N 2.399 111.141 108.800 -0.096 0.000 2.793 19 G HA2 -0.523 3.437 3.960 -0.000 0.000 0.240 19 G HA3 -0.523 3.437 3.960 -0.000 0.000 0.240 19 G C 0.259 175.189 174.900 0.050 0.000 1.022 19 G CA 0.990 46.005 45.100 -0.142 0.000 0.711 19 G HN 1.078 nan 8.290 nan 0.000 0.578 20 N N 0.681 119.385 118.700 0.007 0.000 2.071 20 N HA 0.067 4.807 4.740 -0.000 0.000 0.254 20 N C 0.591 176.103 175.510 0.004 0.000 1.227 20 N CA 0.922 53.975 53.050 0.005 0.000 0.851 20 N CB -0.212 38.277 38.487 0.004 0.000 1.062 20 N HN 1.434 nan 8.380 nan 0.000 0.471 21 L N -1.313 119.815 121.223 -0.158 0.000 3.133 21 L HA -0.290 4.050 4.340 -0.000 0.000 0.532 21 L C 0.736 177.433 176.870 -0.289 0.000 1.002 21 L CA 0.155 54.818 54.840 -0.295 0.000 1.276 21 L CB -0.868 41.062 42.059 -0.215 0.000 1.195 21 L HN 0.589 nan 8.230 nan 0.000 0.594 22 F N 0.744 120.537 119.950 -0.262 0.000 2.032 22 F HA -0.341 4.186 4.527 -0.000 0.000 0.297 22 F C 2.406 177.726 175.800 -0.800 0.000 1.125 22 F CA 2.091 59.743 58.000 -0.580 0.000 1.202 22 F CB -0.267 38.417 39.000 -0.527 0.000 0.958 22 F HN 0.637 nan 8.300 nan 0.000 0.491 23 Q N 0.288 119.928 119.800 -0.266 0.000 2.152 23 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 23 Q C 2.517 178.394 176.000 -0.204 0.000 0.985 23 Q CA 1.571 57.235 55.803 -0.232 0.000 0.863 23 Q CB -1.026 27.618 28.738 -0.157 0.000 0.904 23 Q HN 0.358 nan 8.270 nan 0.000 0.422 24 V N 1.360 121.176 119.914 -0.164 0.000 2.307 24 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 24 V C 2.281 178.350 176.094 -0.042 0.000 1.045 24 V CA 1.669 63.911 62.300 -0.097 0.000 1.024 24 V CB -0.460 31.353 31.823 -0.016 0.000 0.651 24 V HN 0.255 nan 8.190 nan 0.000 0.449 25 E N -0.203 119.958 120.200 -0.065 0.000 2.038 25 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 25 E C 2.224 178.933 176.600 0.182 0.000 1.000 25 E CA 1.608 58.029 56.400 0.035 0.000 0.803 25 E CB -0.530 29.183 29.700 0.022 0.000 0.750 25 E HN 0.672 nan 8.360 nan 0.000 0.448 26 Y N 1.080 121.414 120.300 0.057 0.000 2.224 26 Y HA -0.125 4.425 4.550 0.000 0.000 0.289 26 Y C 2.748 178.656 175.900 0.013 0.000 1.146 26 Y CA 0.729 58.853 58.100 0.040 0.000 1.182 26 Y CB -1.344 37.139 38.460 0.038 0.000 0.983 26 Y HN 0.009 nan 8.280 nan 0.000 0.524 27 S N 0.066 115.849 115.700 0.139 0.000 2.365 27 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 27 S C 2.052 176.697 174.600 0.074 0.000 1.039 27 S CA 1.180 59.415 58.200 0.058 0.000 1.033 27 S CB -0.378 62.809 63.200 -0.022 0.000 0.887 27 S HN 0.228 nan 8.310 nan 0.000 0.447 28 L N 2.032 123.305 121.223 0.083 0.000 2.127 28 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 28 L C 2.655 179.575 176.870 0.083 0.000 1.089 28 L CA 1.623 56.514 54.840 0.085 0.000 0.757 28 L CB -1.340 40.771 42.059 0.087 0.000 0.899 28 L HN 0.333 nan 8.230 nan 0.000 0.434 29 E N -0.399 119.859 120.200 0.097 0.000 2.051 29 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 29 E C 2.309 178.939 176.600 0.050 0.000 0.991 29 E CA 1.350 57.793 56.400 0.071 0.000 0.799 29 E CB -0.323 29.419 29.700 0.070 0.000 0.748 29 E HN 0.426 nan 8.360 nan 0.000 0.449 30 A N 1.138 123.989 122.820 0.052 0.000 1.978 30 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 30 A C 2.290 179.896 177.584 0.037 0.000 1.170 30 A CA 1.061 53.120 52.037 0.037 0.000 0.636 30 A CB -0.635 18.388 19.000 0.039 0.000 0.810 30 A HN 0.192 nan 8.150 nan 0.000 0.448 31 I N -0.934 119.665 120.570 0.048 0.000 2.439 31 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 31 I C 2.229 178.369 176.117 0.038 0.000 1.139 31 I CA 1.161 62.490 61.300 0.049 0.000 1.438 31 I CB -0.210 37.832 38.000 0.069 0.000 1.085 31 I HN 0.295 nan 8.210 nan 0.000 0.427 32 K N 0.768 121.190 120.400 0.037 0.000 2.209 32 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 32 K C 1.805 178.414 176.600 0.015 0.000 1.048 32 K CA 1.055 57.356 56.287 0.024 0.000 0.940 32 K CB -0.025 32.490 32.500 0.026 0.000 0.729 32 K HN 0.351 nan 8.250 nan 0.000 0.451 33 L N 0.361 121.593 121.223 0.016 0.000 2.554 33 L HA 0.062 4.402 4.340 -0.000 0.000 0.226 33 L C 1.350 178.225 176.870 0.009 0.000 1.137 33 L CA -0.368 54.477 54.840 0.010 0.000 0.863 33 L CB -0.572 41.493 42.059 0.009 0.000 0.985 33 L HN 0.094 nan 8.230 nan 0.000 0.451 34 G N -0.128 108.679 108.800 0.012 0.000 2.667 34 G HA2 0.162 4.122 3.960 -0.000 0.000 0.250 34 G HA3 0.162 4.122 3.960 -0.000 0.000 0.250 34 G C -0.077 174.824 174.900 0.002 0.000 1.212 34 G CA -0.343 44.763 45.100 0.010 0.000 0.874 34 G HN 0.111 nan 8.290 nan 0.000 0.561 35 S N -0.243 115.458 115.700 0.001 0.000 2.549 35 S HA 0.274 4.744 4.470 -0.000 0.000 0.279 35 S C 0.843 175.437 174.600 -0.010 0.000 1.321 35 S CA -0.339 57.859 58.200 -0.003 0.000 1.054 35 S CB 0.905 64.104 63.200 -0.001 0.000 0.899 35 S HN 0.661 nan 8.310 nan 0.000 0.497 36 T N 3.171 117.716 114.554 -0.015 0.000 2.939 36 T HA 0.374 4.724 4.350 -0.000 0.000 0.319 36 T C 0.164 174.847 174.700 -0.028 0.000 1.082 36 T CA 0.144 62.229 62.100 -0.026 0.000 1.133 36 T CB 0.229 69.081 68.868 -0.027 0.000 1.019 36 T HN 0.797 nan 8.240 nan 0.000 0.548 37 A N 2.909 125.702 122.820 -0.044 0.000 2.488 37 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 37 A C -1.063 176.479 177.584 -0.071 0.000 1.045 37 A CA -0.716 51.294 52.037 -0.045 0.000 0.703 37 A CB 1.164 20.143 19.000 -0.036 0.000 1.271 37 A HN 0.754 nan 8.150 nan 0.000 0.400 38 I N 1.161 121.694 120.570 -0.062 0.000 2.647 38 I HA 0.680 4.850 4.170 -0.000 0.000 0.295 38 I C 0.399 176.480 176.117 -0.060 0.000 1.078 38 I CA -0.713 60.541 61.300 -0.076 0.000 1.048 38 I CB 2.810 40.775 38.000 -0.057 0.000 1.239 38 I HN 0.789 nan 8.210 nan 0.000 0.421 39 G N 6.051 114.806 108.800 -0.074 0.000 2.643 39 G HA2 0.809 4.769 3.960 -0.000 0.000 0.305 39 G HA3 0.809 4.769 3.960 -0.000 0.000 0.305 39 G C -1.176 173.704 174.900 -0.033 0.000 1.387 39 G CA -0.359 44.715 45.100 -0.042 0.000 0.982 39 G HN 0.445 nan 8.290 nan 0.000 0.501 40 I N 1.561 122.136 120.570 0.009 0.000 2.499 40 I HA 0.556 4.726 4.170 -0.000 0.000 0.288 40 I C 0.150 176.319 176.117 0.087 0.000 1.048 40 I CA -0.964 60.373 61.300 0.063 0.000 1.062 40 I CB 2.299 40.369 38.000 0.117 0.000 1.238 40 I HN 0.576 nan 8.210 nan 0.000 0.426 41 A N 4.248 127.141 122.820 0.121 0.000 2.304 41 A HA 0.872 5.192 4.320 -0.000 0.000 0.323 41 A C -0.119 177.619 177.584 0.256 0.000 1.195 41 A CA -0.408 51.709 52.037 0.133 0.000 0.826 41 A CB 1.102 20.155 19.000 0.088 0.000 1.184 41 A HN 0.735 nan 8.150 nan 0.000 0.496 42 T N -0.942 113.676 114.554 0.106 0.000 2.896 42 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 42 T C 0.324 175.014 174.700 -0.017 0.000 1.108 42 T CA -0.808 61.342 62.100 0.084 0.000 1.004 42 T CB 1.374 70.243 68.868 0.001 0.000 1.159 42 T HN 0.500 nan 8.240 nan 0.000 0.499 43 K N 0.197 120.625 120.400 0.047 0.000 2.589 43 K HA -0.038 4.282 4.320 -0.000 0.000 0.195 43 K C 1.196 177.790 176.600 -0.010 0.000 1.040 43 K CA 1.096 57.443 56.287 0.100 0.000 0.950 43 K CB 0.014 32.580 32.500 0.110 0.000 0.781 43 K HN 0.661 nan 8.250 nan 0.000 0.486 44 E N -0.327 119.751 120.200 -0.204 0.000 2.498 44 E HA 0.125 4.475 4.350 -0.000 0.000 0.203 44 E C 0.232 176.469 176.600 -0.605 0.000 1.013 44 E CA -0.263 55.984 56.400 -0.254 0.000 0.927 44 E CB 1.083 30.710 29.700 -0.121 0.000 1.012 44 E HN 0.334 nan 8.360 nan 0.000 0.482 45 G N -0.142 108.012 108.800 -1.076 0.000 2.359 45 G HA2 0.022 3.982 3.960 -0.000 0.000 0.314 45 G HA3 0.022 3.982 3.960 -0.000 0.000 0.314 45 G C -1.445 173.206 174.900 -0.415 0.000 1.364 45 G CA -0.983 43.471 45.100 -1.077 0.000 0.978 45 G HN -0.025 nan 8.290 nan 0.000 0.615 46 V N -0.339 119.498 119.914 -0.129 0.000 2.581 46 V HA 0.735 4.855 4.120 -0.000 0.000 0.303 46 V C 0.216 176.313 176.094 0.006 0.000 1.041 46 V CA -0.807 61.496 62.300 0.006 0.000 0.907 46 V CB 1.671 33.559 31.823 0.109 0.000 0.994 46 V HN 0.846 nan 8.190 nan 0.000 0.442 47 V N 5.272 125.184 119.914 -0.004 0.000 2.459 47 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 47 V C -0.646 175.424 176.094 -0.040 0.000 1.029 47 V CA -0.584 61.687 62.300 -0.048 0.000 0.874 47 V CB 1.681 33.480 31.823 -0.039 0.000 0.985 47 V HN 0.581 nan 8.190 nan 0.000 0.438 48 L N 3.959 125.137 121.223 -0.075 0.000 2.356 48 L HA 0.897 5.237 4.340 -0.000 0.000 0.277 48 L C 0.320 177.140 176.870 -0.082 0.000 0.996 48 L CA 0.252 55.070 54.840 -0.037 0.000 0.822 48 L CB 1.683 43.767 42.059 0.042 0.000 1.256 48 L HN 0.781 nan 8.230 nan 0.000 0.413 49 G N 2.833 111.598 108.800 -0.057 0.000 2.571 49 G HA2 0.705 4.665 3.960 -0.000 0.000 0.304 49 G HA3 0.705 4.665 3.960 -0.000 0.000 0.304 49 G C -1.591 173.288 174.900 -0.035 0.000 1.314 49 G CA -0.484 44.582 45.100 -0.057 0.000 0.975 49 G HN 0.701 nan 8.290 nan 0.000 0.485 50 V N -1.137 118.760 119.914 -0.028 0.000 3.049 50 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 50 V C -0.591 175.496 176.094 -0.012 0.000 1.148 50 V CA -1.225 61.064 62.300 -0.017 0.000 0.990 50 V CB 1.937 33.755 31.823 -0.008 0.000 1.039 50 V HN 0.876 nan 8.190 nan 0.000 0.430 51 E N 1.966 122.160 120.200 -0.010 0.000 2.152 51 E HA 0.314 4.664 4.350 -0.000 0.000 0.285 51 E C 0.322 176.921 176.600 -0.002 0.000 1.043 51 E CA -0.565 55.831 56.400 -0.006 0.000 0.839 51 E CB 1.589 31.285 29.700 -0.007 0.000 1.069 51 E HN 0.708 nan 8.360 nan 0.000 0.399 52 K N 2.910 123.310 120.400 0.001 0.000 1.969 52 K HA -0.120 4.200 4.320 -0.000 0.000 0.216 52 K C 0.307 176.909 176.600 0.003 0.000 1.048 52 K CA 1.461 57.750 56.287 0.004 0.000 0.948 52 K CB -0.121 32.383 32.500 0.006 0.000 0.726 52 K HN 0.681 nan 8.250 nan 0.000 0.442 53 R N -0.822 119.679 120.500 0.003 0.000 3.096 53 R HA -0.154 4.186 4.340 -0.000 0.000 0.261 53 R C -1.366 174.936 176.300 0.004 0.000 0.988 53 R CA 0.169 56.271 56.100 0.002 0.000 0.661 53 R CB -1.806 28.494 30.300 0.002 0.000 1.274 53 R HN 0.315 nan 8.270 nan 0.000 0.416 54 A N 1.498 124.320 122.820 0.004 0.000 2.477 54 A HA 0.239 4.559 4.320 -0.000 0.000 0.246 54 A C 1.426 179.012 177.584 0.004 0.000 1.078 54 A CA 0.479 52.519 52.037 0.005 0.000 0.770 54 A CB 0.521 19.524 19.000 0.005 0.000 1.011 54 A HN 0.661 nan 8.150 nan 0.000 0.494 55 T N -0.836 113.721 114.554 0.004 0.000 3.272 55 T HA 0.418 4.768 4.350 -0.000 0.000 0.250 55 T C 0.304 175.005 174.700 0.003 0.000 1.082 55 T CA 0.411 62.513 62.100 0.003 0.000 0.968 55 T CB -0.596 68.274 68.868 0.003 0.000 1.015 55 T HN 1.326 nan 8.240 nan 0.000 0.563 56 S N 0.888 116.590 115.700 0.003 0.000 2.678 56 S HA 0.366 4.836 4.470 -0.000 0.000 0.290 56 S C -2.528 172.074 174.600 0.003 0.000 1.047 56 S CA -0.805 57.397 58.200 0.003 0.000 0.851 56 S CB 1.504 64.706 63.200 0.003 0.000 1.058 56 S HN -0.023 nan 8.310 nan 0.000 0.451 57 P HA 0.063 nan 4.420 nan 0.000 0.223 57 P C 1.364 178.666 177.300 0.004 0.000 1.151 57 P CA 0.671 63.773 63.100 0.003 0.000 0.787 57 P CB 0.028 31.729 31.700 0.003 0.000 0.788 58 L N -0.865 120.361 121.223 0.004 0.000 2.395 58 L HA 0.056 4.396 4.340 -0.000 0.000 0.218 58 L C 1.512 178.385 176.870 0.005 0.000 1.130 58 L CA -0.039 54.804 54.840 0.004 0.000 0.826 58 L CB -0.337 41.724 42.059 0.004 0.000 0.941 58 L HN 0.041 nan 8.230 nan 0.000 0.451 59 L N 2.345 123.571 121.223 0.005 0.000 2.456 59 L HA 0.078 4.418 4.340 -0.000 0.000 0.277 59 L C 0.138 177.012 176.870 0.007 0.000 1.124 59 L CA 0.374 55.218 54.840 0.006 0.000 0.880 59 L CB 0.290 42.352 42.059 0.006 0.000 1.192 59 L HN 0.248 nan 8.230 nan 0.000 0.463 60 E N 3.469 123.674 120.200 0.007 0.000 2.037 60 E HA -0.075 4.275 4.350 -0.000 0.000 0.253 60 E C 1.479 178.085 176.600 0.009 0.000 1.265 60 E CA 0.376 56.781 56.400 0.008 0.000 0.972 60 E CB 0.323 30.028 29.700 0.008 0.000 1.054 60 E HN 0.774 nan 8.360 nan 0.000 0.432 61 S N 3.023 118.728 115.700 0.009 0.000 2.428 61 S HA -0.250 4.220 4.470 -0.000 0.000 0.240 61 S C 1.244 175.851 174.600 0.012 0.000 1.036 61 S CA 1.751 59.956 58.200 0.009 0.000 1.009 61 S CB -0.189 63.016 63.200 0.009 0.000 0.803 61 S HN 0.583 nan 8.310 nan 0.000 0.486 62 D N 1.676 122.084 120.400 0.013 0.000 2.349 62 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 62 D C 1.433 177.743 176.300 0.017 0.000 1.029 62 D CA 0.718 54.727 54.000 0.016 0.000 0.879 62 D CB -0.567 40.242 40.800 0.016 0.000 0.906 62 D HN 0.644 nan 8.370 nan 0.000 0.528 63 S N -0.261 115.448 115.700 0.015 0.000 2.597 63 S HA 0.160 4.630 4.470 -0.000 0.000 0.224 63 S C 0.467 175.076 174.600 0.015 0.000 0.955 63 S CA -0.673 57.536 58.200 0.015 0.000 0.933 63 S CB -0.276 62.932 63.200 0.013 0.000 0.788 63 S HN 0.053 nan 8.310 nan 0.000 0.488 64 I N 2.741 123.320 120.570 0.015 0.000 2.307 64 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 64 I C 0.143 176.271 176.117 0.018 0.000 1.054 64 I CA -0.092 61.217 61.300 0.015 0.000 1.218 64 I CB 0.654 38.661 38.000 0.012 0.000 1.398 64 I HN 0.404 nan 8.210 nan 0.000 0.475 65 E N 6.633 126.845 120.200 0.019 0.000 2.070 65 E HA 0.248 4.598 4.350 -0.000 0.000 0.261 65 E C 0.075 176.687 176.600 0.021 0.000 0.926 65 E CA -0.139 56.276 56.400 0.025 0.000 0.760 65 E CB 0.683 30.399 29.700 0.026 0.000 1.133 65 E HN 0.431 nan 8.360 nan 0.000 0.420 66 K N 3.672 124.087 120.400 0.024 0.000 2.469 66 K HA 0.332 4.652 4.320 -0.000 0.000 0.204 66 K C -0.172 176.445 176.600 0.028 0.000 1.047 66 K CA 0.012 56.310 56.287 0.018 0.000 1.072 66 K CB 0.858 33.365 32.500 0.012 0.000 0.863 66 K HN 0.433 nan 8.250 nan 0.000 0.530 67 I N 2.132 122.733 120.570 0.053 0.000 2.497 67 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 67 I C -0.605 175.591 176.117 0.132 0.000 1.060 67 I CA -1.152 60.210 61.300 0.104 0.000 1.071 67 I CB 1.901 39.987 38.000 0.144 0.000 1.216 67 I HN -0.253 nan 8.210 nan 0.000 0.442 68 V N 1.823 121.760 119.914 0.038 0.000 3.074 68 V HA 0.605 4.725 4.120 -0.000 0.000 0.314 68 V C -0.483 175.419 176.094 -0.321 0.000 1.117 68 V CA -0.766 61.516 62.300 -0.031 0.000 1.014 68 V CB 2.084 33.876 31.823 -0.052 0.000 1.057 68 V HN 0.801 nan 8.190 nan 0.000 0.438 69 E N 1.251 121.270 120.200 -0.302 0.000 2.227 69 E HA 0.368 4.718 4.350 -0.000 0.000 0.282 69 E C -0.149 176.264 176.600 -0.311 0.000 1.015 69 E CA -0.784 55.287 56.400 -0.548 0.000 0.823 69 E CB 1.495 31.095 29.700 -0.166 0.000 1.081 69 E HN 0.672 nan 8.360 nan 0.000 0.396 70 I N 2.490 122.855 120.570 -0.341 0.000 2.512 70 I HA 0.131 4.301 4.170 -0.000 0.000 0.247 70 I C 0.751 176.793 176.117 -0.125 0.000 1.094 70 I CA 0.825 62.002 61.300 -0.205 0.000 1.427 70 I CB -0.536 37.332 38.000 -0.219 0.000 1.149 70 I HN 0.597 nan 8.210 nan 0.000 0.438 71 D N -1.295 119.042 120.400 -0.105 0.000 2.664 71 D HA 0.257 4.897 4.640 -0.000 0.000 0.292 71 D C 0.775 177.144 176.300 0.115 0.000 1.214 71 D CA -0.561 53.464 54.000 0.042 0.000 0.932 71 D CB 1.754 42.649 40.800 0.158 0.000 1.420 71 D HN -0.246 nan 8.370 nan 0.000 0.471 72 R N -0.525 120.099 120.500 0.207 0.000 2.193 72 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 72 R C 0.980 177.465 176.300 0.309 0.000 1.110 72 R CA 1.307 57.540 56.100 0.222 0.000 0.988 72 R CB -0.106 30.286 30.300 0.154 0.000 0.871 72 R HN 0.432 nan 8.270 nan 0.000 0.458 73 H N -2.098 117.028 119.070 0.094 0.000 2.592 73 H HA 0.333 4.889 4.556 0.000 0.000 0.279 73 H C -0.220 175.174 175.328 0.110 0.000 1.089 73 H CA -0.441 55.684 56.048 0.129 0.000 1.150 73 H CB -0.060 29.773 29.762 0.119 0.000 1.575 73 H HN 0.037 nan 8.280 nan 0.000 0.547 74 I N 0.743 121.218 120.570 -0.158 0.000 2.610 74 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 74 I C -0.286 175.617 176.117 -0.356 0.000 1.163 74 I CA -0.869 60.274 61.300 -0.261 0.000 1.044 74 I CB 2.507 40.263 38.000 -0.407 0.000 1.251 74 I HN 0.282 nan 8.210 nan 0.000 0.424 75 G N 3.621 112.185 108.800 -0.393 0.000 2.658 75 G HA2 0.761 4.721 3.960 -0.000 0.000 0.292 75 G HA3 0.761 4.721 3.960 -0.000 0.000 0.292 75 G C -1.492 173.203 174.900 -0.342 0.000 1.320 75 G CA -0.694 43.861 45.100 -0.907 0.000 0.933 75 G HN 0.861 nan 8.290 nan 0.000 0.476 76 C N -0.746 118.385 119.300 -0.281 0.000 3.170 76 C HA 0.935 5.395 4.460 -0.000 0.000 0.319 76 C C -0.096 174.880 174.990 -0.023 0.000 1.260 76 C CA -0.144 58.822 59.018 -0.087 0.000 1.374 76 C CB 0.932 28.614 27.740 -0.096 0.000 1.739 76 C HN 1.638 nan 8.230 nan 0.000 0.479 77 A N 4.642 127.469 122.820 0.012 0.000 2.337 77 A HA 0.952 5.272 4.320 -0.000 0.000 0.331 77 A C -0.376 177.213 177.584 0.008 0.000 1.137 77 A CA -0.532 51.515 52.037 0.017 0.000 0.807 77 A CB 1.258 20.270 19.000 0.021 0.000 1.250 77 A HN 1.710 nan 8.150 nan 0.000 0.468 78 M N 0.160 119.762 119.600 0.004 0.000 2.644 78 M HA 0.838 5.317 4.480 -0.000 0.000 0.304 78 M C -0.720 175.585 176.300 0.008 0.000 1.215 78 M CA -0.514 54.788 55.300 0.004 0.000 0.871 78 M CB 2.128 34.721 32.600 -0.010 0.000 1.740 78 M HN 0.588 nan 8.290 nan 0.000 0.464 79 S N 0.357 116.067 115.700 0.017 0.000 2.572 79 S HA 0.885 5.355 4.470 -0.000 0.000 0.274 79 S C -0.438 174.178 174.600 0.027 0.000 1.150 79 S CA 0.620 58.831 58.200 0.017 0.000 0.944 79 S CB 1.527 64.734 63.200 0.012 0.000 1.071 79 S HN 1.679 nan 8.310 nan 0.000 0.479 80 G N 2.838 111.652 108.800 0.023 0.000 2.297 80 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.209 80 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.209 80 G C -1.286 173.630 174.900 0.027 0.000 1.267 80 G CA -0.586 44.532 45.100 0.030 0.000 1.127 80 G HN 1.032 nan 8.290 nan 0.000 0.498 81 L N 2.450 123.693 121.223 0.034 0.000 2.505 81 L HA 0.199 4.539 4.340 -0.000 0.000 0.279 81 L C 2.366 179.255 176.870 0.032 0.000 1.211 81 L CA 0.443 55.303 54.840 0.033 0.000 1.059 81 L CB -0.220 41.863 42.059 0.041 0.000 1.340 81 L HN 0.876 nan 8.230 nan 0.000 0.447 82 T N -1.527 113.040 114.554 0.021 0.000 2.849 82 T HA -0.231 4.119 4.350 -0.000 0.000 0.270 82 T C 1.876 176.585 174.700 0.014 0.000 1.066 82 T CA 1.014 63.121 62.100 0.012 0.000 1.130 82 T CB 0.015 68.888 68.868 0.009 0.000 0.864 82 T HN 0.614 nan 8.240 nan 0.000 0.481 83 A N 2.117 124.951 122.820 0.024 0.000 1.972 83 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 83 A C 2.070 179.680 177.584 0.044 0.000 1.169 83 A CA 1.622 53.676 52.037 0.028 0.000 0.635 83 A CB -0.769 18.250 19.000 0.030 0.000 0.810 83 A HN 0.443 nan 8.150 nan 0.000 0.446 84 D N -0.101 120.338 120.400 0.064 0.000 2.263 84 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 84 D C 1.885 178.210 176.300 0.040 0.000 0.971 84 D CA 1.176 55.254 54.000 0.130 0.000 0.867 84 D CB -0.152 40.768 40.800 0.201 0.000 0.929 84 D HN 0.459 nan 8.370 nan 0.000 0.492 85 A N 0.321 123.119 122.820 -0.037 0.000 2.169 85 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 85 A C 1.969 179.498 177.584 -0.093 0.000 1.153 85 A CA 0.231 52.193 52.037 -0.126 0.000 0.756 85 A CB -0.002 18.941 19.000 -0.095 0.000 0.813 85 A HN -0.043 nan 8.150 nan 0.000 0.471 86 R N 1.073 121.554 120.500 -0.031 0.000 2.080 86 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 86 R C 2.513 178.806 176.300 -0.012 0.000 1.137 86 R CA 1.975 58.067 56.100 -0.014 0.000 0.943 86 R CB -1.546 28.760 30.300 0.011 0.000 0.846 86 R HN 0.695 nan 8.270 nan 0.000 0.431 87 S N 0.492 116.200 115.700 0.014 0.000 2.419 87 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 87 S C 2.155 176.754 174.600 -0.002 0.000 1.016 87 S CA 1.175 59.400 58.200 0.042 0.000 0.974 87 S CB -0.272 63.001 63.200 0.122 0.000 0.786 87 S HN 0.221 nan 8.310 nan 0.000 0.492 88 M N 0.760 120.276 119.600 -0.140 0.000 2.132 88 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 88 M C 1.944 178.199 176.300 -0.076 0.000 1.065 88 M CA 1.224 56.400 55.300 -0.207 0.000 1.122 88 M CB -0.558 31.783 32.600 -0.432 0.000 1.365 88 M HN 0.284 nan 8.290 nan 0.000 0.411 89 I N 0.325 120.847 120.570 -0.080 0.000 2.202 89 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 89 I C 2.409 178.504 176.117 -0.037 0.000 1.091 89 I CA 1.539 62.800 61.300 -0.066 0.000 1.368 89 I CB -1.480 36.481 38.000 -0.065 0.000 1.058 89 I HN 0.294 nan 8.210 nan 0.000 0.410 90 E N 1.053 121.248 120.200 -0.008 0.000 2.049 90 E HA -0.310 4.040 4.350 -0.000 0.000 0.198 90 E C 2.319 178.928 176.600 0.015 0.000 1.007 90 E CA 2.038 58.442 56.400 0.006 0.000 0.809 90 E CB -0.496 29.222 29.700 0.029 0.000 0.749 90 E HN 0.569 nan 8.360 nan 0.000 0.450 91 H N -0.354 118.693 119.070 -0.038 0.000 2.290 91 H HA -0.040 4.516 4.556 -0.000 0.000 0.298 91 H C 1.819 177.115 175.328 -0.053 0.000 1.087 91 H CA 2.615 58.644 56.048 -0.033 0.000 1.291 91 H CB -0.578 29.170 29.762 -0.024 0.000 1.369 91 H HN 0.237 nan 8.280 nan 0.000 0.492 92 A N 0.871 123.660 122.820 -0.051 0.000 1.883 92 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 92 A C 2.467 179.959 177.584 -0.155 0.000 1.186 92 A CA 1.928 53.890 52.037 -0.126 0.000 0.624 92 A CB -0.581 18.364 19.000 -0.091 0.000 0.822 92 A HN 0.535 nan 8.150 nan 0.000 0.444 93 R N -1.218 119.213 120.500 -0.115 0.000 2.073 93 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 93 R C 2.354 178.590 176.300 -0.107 0.000 1.134 93 R CA 1.808 57.849 56.100 -0.097 0.000 0.952 93 R CB -0.849 29.409 30.300 -0.069 0.000 0.850 93 R HN 0.514 nan 8.270 nan 0.000 0.433 94 T N 0.933 115.411 114.554 -0.127 0.000 2.720 94 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 94 T C 1.921 176.513 174.700 -0.179 0.000 1.037 94 T CA 1.530 63.548 62.100 -0.137 0.000 1.144 94 T CB -0.279 68.513 68.868 -0.127 0.000 0.864 94 T HN 0.413 nan 8.240 nan 0.000 0.444 95 A N 1.443 124.105 122.820 -0.263 0.000 1.877 95 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 95 A C 2.655 180.169 177.584 -0.117 0.000 1.186 95 A CA 1.999 53.897 52.037 -0.232 0.000 0.620 95 A CB -1.237 17.570 19.000 -0.322 0.000 0.822 95 A HN 0.513 nan 8.150 nan 0.000 0.443 96 A N -0.534 122.223 122.820 -0.106 0.000 1.851 96 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 96 A C 2.255 179.840 177.584 0.002 0.000 1.195 96 A CA 2.061 54.078 52.037 -0.033 0.000 0.622 96 A CB -1.182 17.800 19.000 -0.030 0.000 0.831 96 A HN 0.468 nan 8.150 nan 0.000 0.444 97 V N -0.294 119.597 119.914 -0.039 0.000 2.332 97 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 97 V C 2.745 178.781 176.094 -0.096 0.000 1.055 97 V CA 2.524 64.796 62.300 -0.047 0.000 1.038 97 V CB -1.361 30.426 31.823 -0.060 0.000 0.651 97 V HN 0.624 nan 8.190 nan 0.000 0.450 98 T N -1.175 113.283 114.554 -0.161 0.000 2.720 98 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 98 T C 1.862 176.362 174.700 -0.333 0.000 1.037 98 T CA 2.125 64.014 62.100 -0.351 0.000 1.144 98 T CB -0.399 68.247 68.868 -0.370 0.000 0.864 98 T HN 0.724 nan 8.240 nan 0.000 0.444 99 H N 1.423 120.407 119.070 -0.144 0.000 2.387 99 H HA -0.010 4.546 4.556 0.000 0.000 0.299 99 H C 2.360 177.752 175.328 0.107 0.000 1.099 99 H CA 1.636 57.716 56.048 0.053 0.000 1.315 99 H CB -0.187 29.592 29.762 0.028 0.000 1.380 99 H HN 0.228 nan 8.280 nan 0.000 0.513 100 N N 0.013 118.756 118.700 0.072 0.000 2.188 100 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 100 N C 1.982 177.477 175.510 -0.025 0.000 1.018 100 N CA 1.074 54.149 53.050 0.042 0.000 0.858 100 N CB -0.091 38.417 38.487 0.036 0.000 0.989 100 N HN 0.410 nan 8.380 nan 0.000 0.426 101 L N 0.543 121.707 121.223 -0.098 0.000 2.093 101 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 101 L C 1.597 178.480 176.870 0.022 0.000 1.085 101 L CA 1.531 56.321 54.840 -0.084 0.000 0.755 101 L CB -0.800 41.154 42.059 -0.175 0.000 0.904 101 L HN 0.134 nan 8.230 nan 0.000 0.435 102 Y N -2.030 118.181 120.300 -0.150 0.000 2.448 102 Y HA 0.021 4.571 4.550 -0.000 0.000 0.289 102 Y C 1.539 177.070 175.900 -0.614 0.000 1.114 102 Y CA 0.433 58.319 58.100 -0.357 0.000 1.235 102 Y CB -0.633 37.591 38.460 -0.394 0.000 1.045 102 Y HN 0.209 nan 8.280 nan 0.000 0.554 103 Y N -0.816 119.411 120.300 -0.122 0.000 2.500 103 Y HA 0.212 4.761 4.550 0.000 0.000 0.246 103 Y C 0.362 176.207 175.900 -0.091 0.000 1.146 103 Y CA -0.452 57.546 58.100 -0.170 0.000 1.230 103 Y CB 0.438 38.659 38.460 -0.399 0.000 1.214 103 Y HN -0.057 nan 8.280 nan 0.000 0.526 104 D N 2.152 122.575 120.400 0.038 0.000 2.699 104 D HA -0.213 4.427 4.640 -0.000 0.000 0.239 104 D C -0.318 176.020 176.300 0.063 0.000 1.136 104 D CA 1.609 55.631 54.000 0.037 0.000 0.668 104 D CB -0.767 40.046 40.800 0.022 0.000 1.060 104 D HN 0.733 nan 8.370 nan 0.000 0.429 105 E N -1.481 118.775 120.200 0.094 0.000 2.429 105 E HA 0.466 4.816 4.350 -0.000 0.000 0.280 105 E C -1.383 175.314 176.600 0.160 0.000 1.068 105 E CA -1.118 55.349 56.400 0.111 0.000 0.837 105 E CB 0.595 30.382 29.700 0.145 0.000 1.357 105 E HN -0.122 nan 8.360 nan 0.000 0.455 106 D N 0.749 121.183 120.400 0.057 0.000 2.339 106 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 106 D C -0.334 176.005 176.300 0.065 0.000 1.115 106 D CA -0.305 53.686 54.000 -0.015 0.000 0.917 106 D CB 0.987 41.583 40.800 -0.340 0.000 1.192 106 D HN 0.386 nan 8.370 nan 0.000 0.428 107 I N 1.548 122.158 120.570 0.067 0.000 2.529 107 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 107 I C 0.243 176.312 176.117 -0.080 0.000 1.082 107 I CA -0.252 60.911 61.300 -0.228 0.000 1.406 107 I CB -0.058 37.837 38.000 -0.175 0.000 1.405 107 I HN 0.196 nan 8.210 nan 0.000 0.548 108 N N 4.744 123.310 118.700 -0.224 0.000 2.492 108 N HA 0.047 4.787 4.740 -0.000 0.000 0.262 108 N C 1.177 176.592 175.510 -0.158 0.000 1.202 108 N CA -0.394 52.576 53.050 -0.134 0.000 0.926 108 N CB 1.094 39.490 38.487 -0.151 0.000 1.078 108 N HN 0.551 nan 8.380 nan 0.000 0.454 109 V N 2.107 121.955 119.914 -0.110 0.000 2.324 109 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 109 V C 2.220 178.145 176.094 -0.282 0.000 1.060 109 V CA 1.685 63.906 62.300 -0.131 0.000 1.042 109 V CB -0.558 31.293 31.823 0.046 0.000 0.650 109 V HN 0.789 nan 8.190 nan 0.000 0.450 110 E N 0.219 120.254 120.200 -0.275 0.000 2.077 110 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 110 E C 2.395 178.639 176.600 -0.594 0.000 0.989 110 E CA 1.620 57.629 56.400 -0.652 0.000 0.800 110 E CB -0.052 29.508 29.700 -0.233 0.000 0.746 110 E HN 0.627 nan 8.360 nan 0.000 0.452 111 S N 1.651 117.141 115.700 -0.349 0.000 2.356 111 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 111 S C 1.882 176.291 174.600 -0.319 0.000 1.032 111 S CA 0.839 58.865 58.200 -0.290 0.000 1.005 111 S CB -0.389 62.664 63.200 -0.246 0.000 0.867 111 S HN 0.340 nan 8.310 nan 0.000 0.449 112 L N 1.985 123.013 121.223 -0.325 0.000 2.013 112 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 112 L C 2.054 178.720 176.870 -0.340 0.000 1.073 112 L CA 2.077 56.747 54.840 -0.284 0.000 0.753 112 L CB -1.933 39.966 42.059 -0.265 0.000 0.890 112 L HN 0.304 nan 8.230 nan 0.000 0.432 113 T N -0.189 114.038 114.554 -0.544 0.000 2.674 113 T HA -0.250 4.100 4.350 -0.000 0.000 0.265 113 T C 1.719 176.016 174.700 -0.671 0.000 1.039 113 T CA 1.749 63.423 62.100 -0.709 0.000 1.150 113 T CB -0.221 67.876 68.868 -1.285 0.000 0.864 113 T HN 0.326 nan 8.240 nan 0.000 0.427 114 Q N 1.378 120.730 119.800 -0.747 0.000 2.133 114 Q HA -0.141 4.199 4.340 -0.000 0.000 0.208 114 Q C 2.395 178.316 176.000 -0.131 0.000 0.991 114 Q CA 2.280 57.879 55.803 -0.340 0.000 0.867 114 Q CB -0.907 27.735 28.738 -0.161 0.000 0.911 114 Q HN 0.476 nan 8.270 nan 0.000 0.417 115 S N -1.469 114.157 115.700 -0.124 0.000 2.353 115 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 115 S C 1.887 176.539 174.600 0.087 0.000 1.035 115 S CA 1.515 59.732 58.200 0.028 0.000 1.025 115 S CB -0.512 62.701 63.200 0.022 0.000 0.902 115 S HN 0.307 nan 8.310 nan 0.000 0.440 116 V N 1.140 121.061 119.914 0.011 0.000 2.332 116 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 116 V C 2.713 178.789 176.094 -0.030 0.000 1.055 116 V CA 1.891 64.191 62.300 -0.001 0.000 1.038 116 V CB -1.139 30.638 31.823 -0.077 0.000 0.651 116 V HN 0.690 nan 8.190 nan 0.000 0.450 117 C N 0.045 119.329 119.300 -0.027 0.000 2.432 117 C HA -0.119 4.341 4.460 -0.000 0.000 0.280 117 C C 2.395 177.426 174.990 0.069 0.000 1.353 117 C CA 0.678 59.728 59.018 0.053 0.000 1.766 117 C CB -1.124 26.700 27.740 0.140 0.000 1.924 117 C HN 0.585 nan 8.230 nan 0.000 0.509 118 D N 0.822 121.246 120.400 0.039 0.000 2.264 118 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 118 D C 1.982 178.292 176.300 0.018 0.000 0.966 118 D CA 0.875 54.894 54.000 0.032 0.000 0.864 118 D CB -0.220 40.600 40.800 0.032 0.000 0.933 118 D HN 0.489 nan 8.370 nan 0.000 0.499 119 L N 0.122 121.346 121.223 0.002 0.000 2.179 119 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 119 L C 2.511 179.503 176.870 0.204 0.000 1.096 119 L CA 0.527 55.393 54.840 0.043 0.000 0.779 119 L CB -0.575 41.495 42.059 0.018 0.000 0.922 119 L HN -0.067 nan 8.230 nan 0.000 0.443 120 A N 1.347 124.322 122.820 0.257 0.000 1.873 120 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 120 A C 2.096 179.880 177.584 0.335 0.000 1.269 120 A CA 2.059 54.295 52.037 0.332 0.000 0.671 120 A CB -1.119 18.024 19.000 0.238 0.000 0.842 120 A HN 0.410 nan 8.150 nan 0.000 0.460 121 L N -0.589 120.759 121.223 0.207 0.000 2.610 121 L HA -0.009 4.331 4.340 -0.000 0.000 0.232 121 L C 1.085 177.794 176.870 -0.267 0.000 1.149 121 L CA 0.002 54.860 54.840 0.030 0.000 0.872 121 L CB -0.338 41.662 42.059 -0.098 0.000 0.992 121 L HN 0.313 nan 8.230 nan 0.000 0.447 122 R N 1.218 121.699 120.500 -0.032 0.000 4.980 122 R HA 0.096 4.436 4.340 -0.000 0.000 0.190 122 R C -0.517 175.755 176.300 -0.046 0.000 2.095 122 R CA 0.078 56.127 56.100 -0.085 0.000 1.717 122 R CB -0.672 29.613 30.300 -0.026 0.000 1.337 122 R HN 0.159 nan 8.270 nan 0.000 0.820 126 R N 1.609 122.075 120.500 -0.057 0.000 2.498 126 R HA 0.114 4.454 4.340 -0.000 0.000 0.334 126 R C -0.377 175.895 176.300 -0.047 0.000 1.106 126 R CA -0.257 55.801 56.100 -0.071 0.000 0.995 126 R CB -0.120 30.098 30.300 -0.136 0.000 0.989 126 R HN 0.066 nan 8.270 nan 0.000 0.455 127 L N 5.185 126.391 121.223 -0.028 0.000 2.277 127 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 127 L C -0.708 176.152 176.870 -0.016 0.000 1.028 127 L CA -0.592 54.239 54.840 -0.016 0.000 0.835 127 L CB 0.811 42.864 42.059 -0.010 0.000 1.215 127 L HN 0.834 nan 8.230 nan 0.000 0.425 128 M N 3.080 122.673 119.600 -0.012 0.000 2.438 128 M HA 0.040 4.520 4.480 -0.000 0.000 0.215 128 M C 0.197 176.496 176.300 -0.001 0.000 0.924 128 M CA 0.103 55.382 55.300 -0.035 0.000 0.783 128 M CB 1.423 33.974 32.600 -0.082 0.000 2.350 128 M HN 0.585 nan 8.290 nan 0.000 0.448 129 S N 3.746 119.433 115.700 -0.022 0.000 2.507 129 S HA 0.073 4.543 4.470 -0.000 0.000 0.235 129 S C 0.446 175.036 174.600 -0.017 0.000 0.988 129 S CA 0.833 59.029 58.200 -0.006 0.000 0.944 129 S CB -0.157 63.034 63.200 -0.015 0.000 0.762 129 S HN 0.795 nan 8.310 nan 0.000 0.526 130 R N -1.330 119.110 120.500 -0.100 0.000 2.733 130 R HA 0.628 4.968 4.340 -0.000 0.000 0.272 130 R C -3.717 172.262 176.300 -0.535 0.000 1.029 130 R CA -2.057 53.891 56.100 -0.253 0.000 0.888 130 R CB -0.129 30.060 30.300 -0.186 0.000 1.251 130 R HN -0.046 nan 8.270 nan 0.000 0.464 131 P HA 0.168 nan 4.420 nan 0.000 0.274 131 P C -0.865 176.152 177.300 -0.471 0.000 1.256 131 P CA -0.324 62.212 63.100 -0.940 0.000 0.795 131 P CB 0.297 31.426 31.700 -0.951 0.000 1.038 132 F N -0.576 119.267 119.950 -0.179 0.000 2.410 132 F HA 0.382 4.909 4.527 -0.000 0.000 0.334 132 F C 1.771 177.524 175.800 -0.077 0.000 1.134 132 F CA 0.258 58.204 58.000 -0.089 0.000 1.227 132 F CB 0.301 39.274 39.000 -0.046 0.000 1.194 132 F HN 0.266 nan 8.300 nan 0.000 0.571 133 G N 1.499 110.398 108.800 0.165 0.000 4.486 133 G HA2 0.443 4.403 3.960 -0.000 0.000 0.306 133 G HA3 0.443 4.403 3.960 -0.000 0.000 0.306 133 G C -1.379 173.571 174.900 0.083 0.000 1.331 133 G CA -0.168 44.984 45.100 0.086 0.000 1.113 133 G HN 0.525 nan 8.290 nan 0.000 0.594 134 V N -0.464 119.505 119.914 0.093 0.000 3.000 134 V HA 0.828 4.948 4.120 -0.000 0.000 0.300 134 V C -1.040 175.083 176.094 0.048 0.000 1.251 134 V CA -0.366 61.966 62.300 0.053 0.000 0.972 134 V CB 1.867 33.701 31.823 0.019 0.000 1.065 134 V HN 0.630 nan 8.190 nan 0.000 0.431 135 A N 6.087 128.946 122.820 0.065 0.000 2.299 135 A HA 1.003 5.323 4.320 -0.000 0.000 0.332 135 A C -1.197 176.439 177.584 0.087 0.000 1.131 135 A CA -0.768 51.330 52.037 0.102 0.000 0.844 135 A CB 1.421 20.551 19.000 0.216 0.000 1.251 135 A HN 1.006 nan 8.150 nan 0.000 0.486 136 L N 0.284 121.582 121.223 0.125 0.000 2.422 136 L HA 0.468 4.808 4.340 -0.000 0.000 0.264 136 L C -1.238 175.736 176.870 0.173 0.000 0.984 136 L CA -0.377 54.519 54.840 0.093 0.000 0.819 136 L CB 2.029 44.096 42.059 0.014 0.000 1.330 136 L HN 0.553 nan 8.230 nan 0.000 0.410 137 L N 4.167 125.455 121.223 0.107 0.000 2.295 137 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 137 L C -0.532 176.391 176.870 0.089 0.000 1.018 137 L CA -0.282 54.627 54.840 0.115 0.000 0.841 137 L CB 1.473 43.557 42.059 0.041 0.000 1.218 137 L HN 0.454 nan 8.230 nan 0.000 0.424 138 I N 3.184 123.833 120.570 0.131 0.000 2.331 138 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 138 I C 0.277 176.478 176.117 0.140 0.000 0.998 138 I CA -0.184 61.169 61.300 0.087 0.000 1.267 138 I CB 1.634 39.665 38.000 0.051 0.000 1.386 138 I HN 0.587 nan 8.210 nan 0.000 0.476 139 A N 4.785 127.657 122.820 0.087 0.000 2.371 139 A HA 0.952 5.272 4.320 -0.000 0.000 0.311 139 A C -0.214 177.440 177.584 0.117 0.000 1.068 139 A CA -0.328 51.783 52.037 0.123 0.000 0.744 139 A CB 1.679 20.758 19.000 0.131 0.000 1.239 139 A HN 0.863 nan 8.150 nan 0.000 0.435 140 G N 0.450 109.343 108.800 0.155 0.000 2.561 140 G HA2 0.576 4.536 3.960 -0.000 0.000 0.310 140 G HA3 0.576 4.536 3.960 -0.000 0.000 0.310 140 G C -1.675 173.368 174.900 0.237 0.000 1.292 140 G CA -0.293 44.895 45.100 0.147 0.000 0.811 140 G HN 1.258 nan 8.290 nan 0.000 0.482 141 H N 0.196 119.305 119.070 0.065 0.000 2.996 141 H HA 0.612 5.168 4.556 -0.000 0.000 0.368 141 H C -1.866 173.496 175.328 0.058 0.000 1.185 141 H CA -0.069 55.961 56.048 -0.029 0.000 1.160 141 H CB 2.573 32.175 29.762 -0.266 0.000 1.820 141 H HN 0.807 nan 8.280 nan 0.000 0.547 142 D N 1.574 121.533 120.400 -0.734 0.000 2.602 142 D HA 0.432 5.072 4.640 -0.000 0.000 0.236 142 D C 0.443 176.388 176.300 -0.591 0.000 1.209 142 D CA -0.293 53.467 54.000 -0.399 0.000 0.831 142 D CB 1.102 41.842 40.800 -0.100 0.000 1.478 142 D HN 0.450 nan 8.370 nan 0.000 0.438 143 A N 0.422 123.093 122.820 -0.248 0.000 2.019 143 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 143 A C 1.338 178.851 177.584 -0.117 0.000 1.164 143 A CA 1.338 53.293 52.037 -0.138 0.000 0.644 143 A CB -0.629 18.349 19.000 -0.037 0.000 0.805 143 A HN 0.622 nan 8.150 nan 0.000 0.449 144 D N -0.563 119.770 120.400 -0.113 0.000 2.378 144 D HA 0.143 4.783 4.640 -0.000 0.000 0.227 144 D C 1.056 177.319 176.300 -0.061 0.000 1.012 144 D CA 1.087 55.047 54.000 -0.066 0.000 0.905 144 D CB 0.216 40.987 40.800 -0.049 0.000 0.895 144 D HN 0.481 nan 8.370 nan 0.000 0.532 145 G N -0.992 107.671 108.800 -0.227 0.000 3.195 145 G HA2 0.304 4.264 3.960 -0.000 0.000 0.217 145 G HA3 0.304 4.264 3.960 -0.000 0.000 0.217 145 G C -1.210 173.574 174.900 -0.194 0.000 1.166 145 G CA -0.710 44.213 45.100 -0.294 0.000 0.812 145 G HN -0.064 nan 8.290 nan 0.000 0.617 146 Y N 1.248 121.693 120.300 0.242 0.000 2.526 146 Y HA 0.427 4.977 4.550 0.000 0.000 0.330 146 Y C 0.917 176.864 175.900 0.078 0.000 1.156 146 Y CA 0.589 58.807 58.100 0.197 0.000 1.419 146 Y CB 0.520 39.092 38.460 0.187 0.000 1.250 146 Y HN 0.237 nan 8.280 nan 0.000 0.540 147 Q N 2.332 122.249 119.800 0.196 0.000 2.421 147 Q HA 0.651 4.991 4.340 -0.000 0.000 0.280 147 Q C -1.864 174.117 176.000 -0.032 0.000 1.085 147 Q CA -1.218 54.589 55.803 0.006 0.000 0.807 147 Q CB 2.995 31.735 28.738 0.003 0.000 1.405 147 Q HN 0.569 nan 8.270 nan 0.000 0.419 148 L N 1.606 122.684 121.223 -0.242 0.000 2.409 148 L HA 0.670 5.010 4.340 -0.000 0.000 0.272 148 L C -2.018 174.664 176.870 -0.313 0.000 0.980 148 L CA -0.142 54.618 54.840 -0.132 0.000 0.826 148 L CB 1.081 43.111 42.059 -0.048 0.000 1.268 148 L HN 0.523 nan 8.230 nan 0.000 0.407 149 F N 3.290 123.327 119.950 0.145 0.000 2.532 149 F HA 0.456 4.983 4.527 -0.000 0.000 0.321 149 F C -0.268 175.706 175.800 0.290 0.000 1.089 149 F CA -0.494 57.635 58.000 0.216 0.000 0.926 149 F CB 1.698 40.744 39.000 0.076 0.000 1.168 149 F HN 0.508 nan 8.300 nan 0.000 0.459 150 H N 1.890 121.261 119.070 0.502 0.000 2.551 150 H HA 0.782 5.338 4.556 -0.000 0.000 0.321 150 H C -1.468 174.092 175.328 0.386 0.000 1.028 150 H CA -0.823 55.443 56.048 0.363 0.000 1.215 150 H CB 1.155 31.153 29.762 0.393 0.000 1.414 150 H HN 0.797 nan 8.280 nan 0.000 0.480 151 A N 5.327 128.243 122.820 0.161 0.000 2.331 151 A HA 0.393 4.713 4.320 -0.000 0.000 0.320 151 A C -0.669 176.874 177.584 -0.067 0.000 1.138 151 A CA -0.759 51.312 52.037 0.057 0.000 0.790 151 A CB 1.265 20.293 19.000 0.047 0.000 1.206 151 A HN 0.867 nan 8.150 nan 0.000 0.470 152 E N 2.364 122.522 120.200 -0.070 0.000 2.299 152 E HA 0.366 4.716 4.350 -0.000 0.000 0.260 152 E C -2.093 174.541 176.600 0.058 0.000 0.944 152 E CA -1.946 54.433 56.400 -0.035 0.000 0.815 152 E CB 1.297 30.956 29.700 -0.068 0.000 1.252 152 E HN 0.322 nan 8.360 nan 0.000 0.418 153 P HA -0.131 nan 4.420 nan 0.000 0.231 153 P C 0.986 178.363 177.300 0.127 0.000 1.158 153 P CA 0.964 64.146 63.100 0.136 0.000 0.763 153 P CB 0.119 31.873 31.700 0.090 0.000 0.805 154 S N -1.974 113.786 115.700 0.100 0.000 2.461 154 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 154 S C 1.833 176.503 174.600 0.118 0.000 1.005 154 S CA 0.874 59.137 58.200 0.106 0.000 0.942 154 S CB -1.090 62.156 63.200 0.076 0.000 0.776 154 S HN 0.270 nan 8.310 nan 0.000 0.514 155 G N 0.930 109.801 108.800 0.118 0.000 2.195 155 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.224 155 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.224 155 G C 0.260 175.221 174.900 0.102 0.000 0.990 155 G CA 0.179 45.348 45.100 0.115 0.000 0.639 155 G HN 1.163 nan 8.290 nan 0.000 0.514 156 T N -0.621 113.972 114.554 0.065 0.000 2.902 156 T HA 0.804 5.154 4.350 -0.000 0.000 0.280 156 T C -0.252 174.499 174.700 0.084 0.000 0.992 156 T CA -0.040 62.050 62.100 -0.016 0.000 1.015 156 T CB 2.046 70.879 68.868 -0.059 0.000 1.044 156 T HN 1.600 nan 8.240 nan 0.000 0.520 157 F N -1.162 118.734 119.950 -0.090 0.000 2.654 157 F HA 0.777 5.304 4.527 -0.000 0.000 0.308 157 F C -2.134 173.649 175.800 -0.028 0.000 1.108 157 F CA -1.828 56.176 58.000 0.007 0.000 0.957 157 F CB 0.982 39.983 39.000 0.002 0.000 1.309 157 F HN 0.617 nan 8.300 nan 0.000 0.446 158 Y N 0.880 121.411 120.300 0.385 0.000 2.605 158 Y HA 0.637 5.187 4.550 0.000 0.000 0.343 158 Y C -0.457 175.623 175.900 0.300 0.000 1.036 158 Y CA -1.101 57.107 58.100 0.180 0.000 1.065 158 Y CB 2.169 40.593 38.460 -0.061 0.000 1.288 158 Y HN 0.802 nan 8.280 nan 0.000 0.481 159 R N 1.656 122.242 120.500 0.144 0.000 2.393 159 R HA 0.498 4.838 4.340 -0.000 0.000 0.310 159 R C -2.028 174.089 176.300 -0.305 0.000 0.968 159 R CA -0.375 55.602 56.100 -0.204 0.000 0.867 159 R CB 0.664 30.790 30.300 -0.290 0.000 1.124 159 R HN 0.731 nan 8.270 nan 0.000 0.450 160 Y N 1.638 121.829 120.300 -0.183 0.000 2.536 160 Y HA 0.265 4.815 4.550 -0.000 0.000 0.347 160 Y C 0.765 176.471 175.900 -0.324 0.000 1.000 160 Y CA -0.673 57.299 58.100 -0.213 0.000 1.051 160 Y CB 2.398 40.760 38.460 -0.162 0.000 1.259 160 Y HN 0.660 nan 8.280 nan 0.000 0.468 161 N N 0.874 119.370 118.700 -0.341 0.000 2.395 161 N HA 0.324 5.064 4.740 -0.000 0.000 0.175 161 N C -0.581 174.566 175.510 -0.604 0.000 1.029 161 N CA 0.573 53.196 53.050 -0.712 0.000 0.897 161 N CB 0.436 37.851 38.487 -1.786 0.000 0.991 161 N HN 0.554 nan 8.380 nan 0.000 0.441 162 A N 0.437 123.016 122.820 -0.402 0.000 2.577 162 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 162 A C -1.572 175.876 177.584 -0.227 0.000 1.060 162 A CA -0.570 51.328 52.037 -0.231 0.000 0.697 162 A CB 1.645 20.536 19.000 -0.181 0.000 1.281 162 A HN -0.003 nan 8.150 nan 0.000 0.402 163 K N 0.534 120.769 120.400 -0.275 0.000 2.557 163 K HA 0.773 5.093 4.320 -0.000 0.000 0.257 163 K C -1.370 175.021 176.600 -0.349 0.000 0.933 163 K CA 0.483 56.471 56.287 -0.498 0.000 0.820 163 K CB 2.006 33.982 32.500 -0.874 0.000 1.330 163 K HN 1.804 nan 8.250 nan 0.000 0.432 164 A N 4.643 127.259 122.820 -0.341 0.000 2.343 164 A HA 0.814 5.134 4.320 -0.000 0.000 0.316 164 A C -0.804 176.622 177.584 -0.263 0.000 1.104 164 A CA -0.778 51.120 52.037 -0.232 0.000 0.768 164 A CB 0.191 19.101 19.000 -0.149 0.000 1.213 164 A HN 0.770 nan 8.150 nan 0.000 0.456 165 I N -0.413 120.030 120.570 -0.213 0.000 2.785 165 I HA 0.984 5.154 4.170 -0.000 0.000 0.302 165 I C 0.258 176.325 176.117 -0.084 0.000 1.069 165 I CA -0.349 60.847 61.300 -0.174 0.000 1.045 165 I CB 2.284 40.169 38.000 -0.191 0.000 1.236 165 I HN 1.545 nan 8.210 nan 0.000 0.429 166 G N 3.084 111.856 108.800 -0.046 0.000 2.362 166 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.517 166 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.517 166 G C 0.305 175.194 174.900 -0.019 0.000 1.256 166 G CA 0.008 45.094 45.100 -0.023 0.000 1.027 166 G HN 1.325 nan 8.290 nan 0.000 0.491 167 S N -0.901 114.791 115.700 -0.013 0.000 2.368 167 S HA 0.020 4.490 4.470 -0.000 0.000 0.226 167 S C 2.303 176.894 174.600 -0.015 0.000 1.044 167 S CA 2.467 60.661 58.200 -0.010 0.000 1.062 167 S CB -0.664 62.532 63.200 -0.007 0.000 0.931 167 S HN 2.240 nan 8.310 nan 0.000 0.440 168 G N 0.978 109.765 108.800 -0.021 0.000 3.233 168 G HA2 0.280 4.240 3.960 -0.000 0.000 0.227 168 G HA3 0.280 4.240 3.960 -0.000 0.000 0.227 168 G C 1.301 176.181 174.900 -0.034 0.000 1.175 168 G CA 0.487 45.573 45.100 -0.023 0.000 0.781 168 G HN 0.687 nan 8.290 nan 0.000 0.542 169 S N 2.372 118.045 115.700 -0.045 0.000 2.404 169 S HA -0.304 4.166 4.470 -0.000 0.000 0.230 169 S C 2.186 176.750 174.600 -0.059 0.000 1.046 169 S CA 1.910 60.069 58.200 -0.068 0.000 1.135 169 S CB -0.576 62.576 63.200 -0.080 0.000 1.056 169 S HN 0.497 nan 8.310 nan 0.000 0.426 170 E N 2.720 122.895 120.200 -0.041 0.000 2.136 170 E HA -0.169 4.181 4.350 -0.000 0.000 0.202 170 E C 2.130 178.714 176.600 -0.027 0.000 1.019 170 E CA 1.907 58.289 56.400 -0.031 0.000 0.819 170 E CB -1.633 28.057 29.700 -0.016 0.000 0.739 170 E HN 0.642 nan 8.360 nan 0.000 0.458 171 G N 1.103 109.889 108.800 -0.023 0.000 2.394 171 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.214 171 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.214 171 G C 1.865 176.752 174.900 -0.021 0.000 1.176 171 G CA 1.575 46.664 45.100 -0.018 0.000 0.786 171 G HN 0.540 nan 8.290 nan 0.000 0.533 172 A N 0.120 122.922 122.820 -0.030 0.000 1.972 172 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 172 A C 2.293 179.854 177.584 -0.039 0.000 1.169 172 A CA 2.236 54.254 52.037 -0.032 0.000 0.635 172 A CB -0.387 18.588 19.000 -0.042 0.000 0.810 172 A HN 0.399 nan 8.150 nan 0.000 0.446 173 Q N -0.050 119.716 119.800 -0.057 0.000 2.119 173 Q HA -0.012 4.328 4.340 -0.000 0.000 0.201 173 Q C 2.046 178.027 176.000 -0.031 0.000 0.972 173 Q CA 1.976 57.737 55.803 -0.069 0.000 0.847 173 Q CB -0.637 28.044 28.738 -0.094 0.000 0.903 173 Q HN 0.556 nan 8.270 nan 0.000 0.433 174 A N 0.190 122.998 122.820 -0.020 0.000 1.908 174 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 174 A C 2.040 179.629 177.584 0.008 0.000 1.181 174 A CA 1.832 53.867 52.037 -0.003 0.000 0.627 174 A CB -0.733 18.264 19.000 -0.004 0.000 0.818 174 A HN 0.591 nan 8.150 nan 0.000 0.445 175 E N -0.134 120.069 120.200 0.005 0.000 2.015 175 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 175 E C 1.917 178.538 176.600 0.036 0.000 0.991 175 E CA 1.109 57.519 56.400 0.016 0.000 0.802 175 E CB -0.297 29.408 29.700 0.010 0.000 0.759 175 E HN 0.561 nan 8.360 nan 0.000 0.447 176 L N 0.799 122.041 121.223 0.033 0.000 2.089 176 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 176 L C 2.609 179.545 176.870 0.109 0.000 1.079 176 L CA 0.580 55.461 54.840 0.069 0.000 0.758 176 L CB -0.533 41.538 42.059 0.020 0.000 0.891 176 L HN 0.378 nan 8.230 nan 0.000 0.433 177 L N 0.171 121.434 121.223 0.067 0.000 2.043 177 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 177 L C 2.273 179.209 176.870 0.110 0.000 1.075 177 L CA 2.008 56.896 54.840 0.080 0.000 0.752 177 L CB -1.091 40.994 42.059 0.044 0.000 0.891 177 L HN 0.469 nan 8.230 nan 0.000 0.432 178 N N -0.859 117.891 118.700 0.084 0.000 2.278 178 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 178 N C 1.582 177.138 175.510 0.077 0.000 1.023 178 N CA 0.588 53.680 53.050 0.071 0.000 0.862 178 N CB -0.044 38.468 38.487 0.042 0.000 1.003 178 N HN 0.297 nan 8.380 nan 0.000 0.431 179 E N 0.601 120.849 120.200 0.080 0.000 2.085 179 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 179 E C 0.787 177.433 176.600 0.075 0.000 0.994 179 E CA 0.514 56.953 56.400 0.065 0.000 0.801 179 E CB -0.296 29.443 29.700 0.065 0.000 0.743 179 E HN 0.355 nan 8.360 nan 0.000 0.453 185 T N -1.292 113.214 114.554 -0.080 0.000 2.952 185 T HA 0.414 4.764 4.350 -0.000 0.000 0.286 185 T C 0.668 175.343 174.700 -0.042 0.000 1.024 185 T CA -0.672 61.395 62.100 -0.056 0.000 1.029 185 T CB 1.713 70.553 68.868 -0.046 0.000 1.094 185 T HN 0.479 nan 8.240 nan 0.000 0.515 186 L N 0.984 122.182 121.223 -0.042 0.000 2.012 186 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 186 L C 2.592 179.462 176.870 0.001 0.000 1.073 186 L CA 1.852 56.675 54.840 -0.027 0.000 0.748 186 L CB -0.748 41.290 42.059 -0.034 0.000 0.891 186 L HN 0.666 nan 8.230 nan 0.000 0.431 187 K N -0.001 120.394 120.400 -0.008 0.000 2.020 187 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 187 K C 2.002 178.602 176.600 0.000 0.000 1.050 187 K CA 2.142 58.427 56.287 -0.003 0.000 0.929 187 K CB -0.361 32.128 32.500 -0.017 0.000 0.714 187 K HN 0.555 nan 8.250 nan 0.000 0.443 188 E N 0.166 120.357 120.200 -0.015 0.000 2.058 188 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 188 E C 2.006 178.604 176.600 -0.003 0.000 0.997 188 E CA 1.238 57.627 56.400 -0.018 0.000 0.801 188 E CB -0.171 29.503 29.700 -0.042 0.000 0.746 188 E HN 0.326 nan 8.360 nan 0.000 0.450 189 A N 1.486 124.309 122.820 0.005 0.000 1.933 189 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 189 A C 1.938 179.543 177.584 0.034 0.000 1.175 189 A CA 1.585 53.640 52.037 0.030 0.000 0.628 189 A CB -0.425 18.599 19.000 0.040 0.000 0.814 189 A HN 0.200 nan 8.150 nan 0.000 0.444 190 E N -0.276 119.949 120.200 0.042 0.000 2.031 190 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 190 E C 1.886 178.513 176.600 0.044 0.000 0.994 190 E CA 1.113 57.551 56.400 0.064 0.000 0.800 190 E CB -0.237 29.533 29.700 0.118 0.000 0.752 190 E HN 0.411 nan 8.360 nan 0.000 0.447 191 L N 0.648 121.890 121.223 0.031 0.000 2.046 191 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 191 L C 2.527 179.407 176.870 0.016 0.000 1.077 191 L CA 1.106 55.958 54.840 0.020 0.000 0.747 191 L CB -1.150 40.914 42.059 0.009 0.000 0.896 191 L HN 0.248 nan 8.230 nan 0.000 0.432 192 L N -0.422 120.811 121.223 0.017 0.000 2.012 192 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 192 L C 2.524 179.406 176.870 0.020 0.000 1.073 192 L CA 1.591 56.443 54.840 0.020 0.000 0.748 192 L CB -0.731 41.347 42.059 0.031 0.000 0.891 192 L HN -0.053 nan 8.230 nan 0.000 0.431 193 V N -0.750 119.176 119.914 0.020 0.000 2.237 193 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 193 V C 2.542 178.638 176.094 0.003 0.000 1.046 193 V CA 1.686 63.991 62.300 0.007 0.000 1.007 193 V CB -0.622 31.199 31.823 -0.002 0.000 0.638 193 V HN 0.431 nan 8.190 nan 0.000 0.445 194 L N 0.249 121.478 121.223 0.010 0.000 2.081 194 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 194 L C 2.395 179.269 176.870 0.007 0.000 1.080 194 L CA 2.156 57.002 54.840 0.011 0.000 0.754 194 L CB -1.002 41.070 42.059 0.021 0.000 0.893 194 L HN 0.382 nan 8.230 nan 0.000 0.433 195 K N -0.360 120.044 120.400 0.007 0.000 1.984 195 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 195 K C 2.137 178.738 176.600 0.002 0.000 1.046 195 K CA 1.705 57.995 56.287 0.005 0.000 0.934 195 K CB -0.260 32.243 32.500 0.006 0.000 0.717 195 K HN 0.304 nan 8.250 nan 0.000 0.438 196 I N 1.570 122.141 120.570 0.002 0.000 2.335 196 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 196 I C 2.370 178.482 176.117 -0.008 0.000 1.129 196 I CA 1.033 62.331 61.300 -0.003 0.000 1.402 196 I CB -0.265 37.732 38.000 -0.005 0.000 1.069 196 I HN 0.267 nan 8.210 nan 0.000 0.424 197 L N 0.713 121.932 121.223 -0.008 0.000 2.046 197 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 197 L C 2.692 179.558 176.870 -0.007 0.000 1.077 197 L CA 1.493 56.327 54.840 -0.010 0.000 0.747 197 L CB -0.430 41.623 42.059 -0.009 0.000 0.896 197 L HN 0.231 nan 8.230 nan 0.000 0.432 198 K N -0.153 120.245 120.400 -0.003 0.000 2.057 198 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 198 K C 2.068 178.666 176.600 -0.003 0.000 1.049 198 K CA 1.468 57.754 56.287 -0.002 0.000 0.931 198 K CB 0.016 32.516 32.500 0.000 0.000 0.714 198 K HN 0.373 nan 8.250 nan 0.000 0.440 199 Q N 0.082 119.880 119.800 -0.003 0.000 2.124 199 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 199 Q C 2.119 178.115 176.000 -0.006 0.000 0.977 199 Q CA 1.743 57.543 55.803 -0.004 0.000 0.850 199 Q CB 0.018 28.754 28.738 -0.004 0.000 0.901 199 Q HN 0.396 nan 8.270 nan 0.000 0.429 200 V N -2.907 117.002 119.914 -0.008 0.000 3.174 200 V HA 0.116 4.236 4.120 -0.000 0.000 0.254 200 V C 1.000 177.089 176.094 -0.008 0.000 1.120 200 V CA 0.261 62.555 62.300 -0.010 0.000 1.114 200 V CB -0.248 31.567 31.823 -0.015 0.000 0.756 200 V HN 0.127 nan 8.190 nan 0.000 0.467 201 M N 2.028 121.624 119.600 -0.007 0.000 2.188 201 M HA 0.277 4.757 4.480 -0.000 0.000 0.354 201 M C 0.540 176.838 176.300 -0.004 0.000 1.342 201 M CA 0.206 55.503 55.300 -0.005 0.000 1.117 201 M CB 0.571 33.168 32.600 -0.004 0.000 1.670 201 M HN 0.323 nan 8.290 nan 0.000 0.466 206 K N 2.170 122.570 120.400 0.000 0.000 2.292 206 K HA 0.240 4.560 4.320 -0.000 0.000 0.290 206 K C 0.206 176.807 176.600 0.001 0.000 1.083 206 K CA -0.301 55.987 56.287 0.001 0.000 0.918 206 K CB 0.190 32.691 32.500 0.001 0.000 1.089 206 K HN 0.553 nan 8.250 nan 0.000 0.473 207 L N 5.846 127.070 121.223 0.001 0.000 2.660 207 L HA -0.104 4.236 4.340 -0.000 0.000 0.272 207 L C -0.261 176.611 176.870 0.004 0.000 1.194 207 L CA 0.478 55.319 54.840 0.003 0.000 0.945 207 L CB -0.031 42.029 42.059 0.002 0.000 1.212 207 L HN 0.794 nan 8.230 nan 0.000 0.490 208 D N 3.842 124.245 120.400 0.005 0.000 2.801 208 D HA 0.180 4.820 4.640 -0.000 0.000 0.277 208 D C -0.842 175.464 176.300 0.010 0.000 1.125 208 D CA -0.668 53.336 54.000 0.007 0.000 1.102 208 D CB 0.476 41.279 40.800 0.005 0.000 1.400 208 D HN 0.425 nan 8.370 nan 0.000 0.601 209 E N 0.648 120.854 120.200 0.011 0.000 1.856 209 E HA 0.434 4.784 4.350 -0.000 0.000 0.263 209 E C 0.024 176.632 176.600 0.014 0.000 1.137 209 E CA -0.433 55.976 56.400 0.016 0.000 1.007 209 E CB -0.691 29.019 29.700 0.017 0.000 1.117 209 E HN 0.812 nan 8.360 nan 0.000 0.438 210 A N 2.677 125.500 122.820 0.006 0.000 2.767 210 A HA -0.249 4.071 4.320 -0.000 0.000 0.612 210 A C -0.147 177.440 177.584 0.005 0.000 1.827 210 A CA 1.261 53.299 52.037 0.003 0.000 2.094 210 A CB -0.554 18.448 19.000 0.003 0.000 2.079 210 A HN 0.850 nan 8.150 nan 0.000 0.585 211 Q N 0.248 120.045 119.800 -0.004 0.000 2.315 211 Q HA 0.760 5.100 4.340 -0.000 0.000 0.273 211 Q C -1.371 174.598 176.000 -0.052 0.000 1.053 211 Q CA -0.809 54.988 55.803 -0.011 0.000 0.817 211 Q CB 1.365 30.100 28.738 -0.005 0.000 1.326 211 Q HN 0.865 nan 8.270 nan 0.000 0.423 212 L N 1.815 122.988 121.223 -0.084 0.000 2.313 212 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 212 L C -0.555 175.978 176.870 -0.562 0.000 1.010 212 L CA -0.670 54.009 54.840 -0.269 0.000 0.814 212 L CB 2.167 44.111 42.059 -0.192 0.000 1.304 212 L HN 0.944 nan 8.230 nan 0.000 0.441 213 S N -0.053 115.136 115.700 -0.853 0.000 2.578 213 S HA 0.665 5.135 4.470 -0.000 0.000 0.272 213 S C -0.995 173.167 174.600 -0.730 0.000 1.145 213 S CA -0.913 56.749 58.200 -0.896 0.000 0.835 213 S CB 1.388 64.283 63.200 -0.507 0.000 1.104 213 S HN 0.983 nan 8.310 nan 0.000 0.458 214 C N 0.376 119.358 119.300 -0.529 0.000 3.323 214 C HA 0.941 5.401 4.460 -0.000 0.000 0.324 214 C C -1.484 173.471 174.990 -0.059 0.000 1.428 214 C CA -0.728 58.178 59.018 -0.187 0.000 1.368 214 C CB 0.337 28.059 27.740 -0.030 0.000 1.731 214 C HN 1.410 nan 8.230 nan 0.000 0.455 215 I N 2.408 123.036 120.570 0.098 0.000 2.512 215 I HA 0.729 4.899 4.170 -0.000 0.000 0.287 215 I C -0.134 176.139 176.117 0.260 0.000 1.069 215 I CA -0.021 61.417 61.300 0.230 0.000 1.056 215 I CB 1.914 40.122 38.000 0.347 0.000 1.229 215 I HN 1.193 nan 8.210 nan 0.000 0.429 216 T N 2.638 117.341 114.554 0.248 0.000 2.893 216 T HA 0.389 4.739 4.350 -0.000 0.000 0.293 216 T C 0.721 175.534 174.700 0.188 0.000 1.027 216 T CA -0.749 61.525 62.100 0.290 0.000 0.988 216 T CB 1.860 70.804 68.868 0.126 0.000 1.043 216 T HN 0.754 nan 8.240 nan 0.000 0.461 217 K N 0.932 121.359 120.400 0.045 0.000 2.113 217 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 217 K C 2.029 178.599 176.600 -0.050 0.000 1.047 217 K CA 1.663 57.788 56.287 -0.269 0.000 0.928 217 K CB -0.062 32.080 32.500 -0.596 0.000 0.716 217 K HN 0.766 nan 8.250 nan 0.000 0.446 218 Q N 0.062 119.869 119.800 0.012 0.000 2.049 218 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 218 Q C 0.370 176.393 176.000 0.039 0.000 0.971 218 Q CA 2.083 57.900 55.803 0.024 0.000 0.833 218 Q CB 0.264 29.019 28.738 0.028 0.000 0.896 218 Q HN 0.401 nan 8.270 nan 0.000 0.434 219 D N -1.050 119.384 120.400 0.056 0.000 2.433 219 D HA 0.252 4.892 4.640 -0.000 0.000 0.211 219 D C 0.322 176.676 176.300 0.090 0.000 1.114 219 D CA 0.582 54.617 54.000 0.060 0.000 0.837 219 D CB 1.015 41.841 40.800 0.044 0.000 0.984 219 D HN 0.464 nan 8.370 nan 0.000 0.505 220 G N 1.421 110.294 108.800 0.122 0.000 2.562 220 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.250 220 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.250 220 G C -0.443 174.588 174.900 0.218 0.000 1.269 220 G CA -0.484 44.727 45.100 0.187 0.000 0.919 220 G HN 0.281 nan 8.290 nan 0.000 0.574 221 F N 2.570 122.580 119.950 0.101 0.000 2.421 221 F HA 0.675 5.202 4.527 -0.000 0.000 0.358 221 F C 0.350 176.193 175.800 0.073 0.000 1.115 221 F CA -0.475 57.573 58.000 0.080 0.000 1.160 221 F CB 0.690 39.727 39.000 0.061 0.000 1.123 221 F HN 0.346 nan 8.300 nan 0.000 0.508 222 K N 7.751 127.814 120.400 -0.562 0.000 2.375 222 K HA 0.486 4.805 4.320 -0.000 0.000 0.249 222 K C -1.047 175.200 176.600 -0.588 0.000 0.942 222 K CA -0.652 55.401 56.287 -0.391 0.000 0.806 222 K CB 2.669 35.124 32.500 -0.074 0.000 1.227 222 K HN 0.652 nan 8.250 nan 0.000 0.430 223 I N 3.193 123.569 120.570 -0.324 0.000 2.328 223 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 223 I C 0.015 176.157 176.117 0.042 0.000 1.012 223 I CA -0.833 60.333 61.300 -0.224 0.000 1.195 223 I CB 0.504 38.440 38.000 -0.107 0.000 1.350 223 I HN 0.391 nan 8.210 nan 0.000 0.464 224 Y N 5.250 125.473 120.300 -0.129 0.000 2.805 224 Y HA -0.088 4.462 4.550 -0.000 0.000 0.331 224 Y C 0.958 176.826 175.900 -0.053 0.000 1.241 224 Y CA -0.907 57.145 58.100 -0.081 0.000 1.546 224 Y CB 0.272 38.692 38.460 -0.067 0.000 1.248 224 Y HN 0.567 nan 8.280 nan 0.000 0.559 225 D N 2.863 123.324 120.400 0.101 0.000 2.302 225 D HA 0.001 4.641 4.640 -0.000 0.000 0.248 225 D C 0.232 176.558 176.300 0.043 0.000 1.094 225 D CA -0.344 53.686 54.000 0.050 0.000 0.897 225 D CB 0.785 41.597 40.800 0.020 0.000 1.200 225 D HN 0.645 nan 8.370 nan 0.000 0.429 226 N N 1.213 119.934 118.700 0.034 0.000 2.106 226 N HA -0.320 4.420 4.740 -0.000 0.000 0.200 226 N C 1.093 176.613 175.510 0.016 0.000 1.014 226 N CA 2.094 55.160 53.050 0.027 0.000 0.891 226 N CB -0.167 38.331 38.487 0.018 0.000 1.069 226 N HN 0.531 nan 8.380 nan 0.000 0.490 227 E N 0.811 121.014 120.200 0.004 0.000 2.086 227 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 227 E C 1.839 178.428 176.600 -0.019 0.000 1.012 227 E CA 1.286 57.682 56.400 -0.008 0.000 0.812 227 E CB -0.143 29.549 29.700 -0.013 0.000 0.743 227 E HN 0.399 nan 8.360 nan 0.000 0.453 228 K N -0.096 120.286 120.400 -0.030 0.000 2.025 228 K HA -0.114 4.205 4.320 -0.000 0.000 0.207 228 K C 1.990 178.566 176.600 -0.040 0.000 1.049 228 K CA 1.778 58.022 56.287 -0.072 0.000 0.933 228 K CB -0.154 32.258 32.500 -0.146 0.000 0.714 228 K HN 0.094 nan 8.250 nan 0.000 0.438 229 T N 0.794 115.364 114.554 0.027 0.000 2.777 229 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 229 T C 1.898 176.618 174.700 0.033 0.000 1.040 229 T CA 1.170 63.313 62.100 0.072 0.000 1.141 229 T CB -0.339 68.590 68.868 0.103 0.000 0.868 229 T HN 0.419 nan 8.240 nan 0.000 0.444 230 A N 1.876 124.707 122.820 0.018 0.000 1.917 230 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 230 A C 2.151 179.736 177.584 0.001 0.000 1.182 230 A CA 1.871 53.914 52.037 0.009 0.000 0.633 230 A CB -0.642 18.361 19.000 0.004 0.000 0.819 230 A HN 0.607 nan 8.150 nan 0.000 0.448 231 E N -0.515 119.680 120.200 -0.008 0.000 2.268 231 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 231 E C 1.803 178.395 176.600 -0.013 0.000 0.995 231 E CA 0.713 57.104 56.400 -0.015 0.000 0.836 231 E CB -0.194 29.489 29.700 -0.029 0.000 0.763 231 E HN 0.637 nan 8.360 nan 0.000 0.491 232 L N 0.460 121.680 121.223 -0.005 0.000 2.179 232 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 232 L C 1.127 178.004 176.870 0.011 0.000 1.096 232 L CA -0.117 54.726 54.840 0.005 0.000 0.779 232 L CB 0.034 42.111 42.059 0.030 0.000 0.922 232 L HN 0.087 nan 8.230 nan 0.000 0.443 236 E N 1.490 121.686 120.200 -0.006 0.000 2.284 236 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 236 E C 1.700 178.297 176.600 -0.005 0.000 1.008 236 E CA 1.268 57.664 56.400 -0.007 0.000 0.829 236 E CB 0.102 29.796 29.700 -0.010 0.000 0.744 236 E HN 0.387 nan 8.360 nan 0.000 0.491 237 L N 0.527 121.750 121.223 -0.001 0.000 2.145 237 L HA -0.079 4.261 4.340 -0.000 0.000 0.201 237 L C 2.465 179.334 176.870 -0.001 0.000 1.075 237 L CA 1.295 56.135 54.840 0.000 0.000 0.773 237 L CB -0.452 41.609 42.059 0.004 0.000 0.936 237 L HN 0.092 nan 8.230 nan 0.000 0.451 238 K N 0.358 120.758 120.400 -0.001 0.000 2.074 238 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 238 K C 1.735 178.333 176.600 -0.003 0.000 1.048 238 K CA 2.073 58.359 56.287 -0.002 0.000 0.926 238 K CB -0.030 32.469 32.500 -0.002 0.000 0.713 238 K HN 0.425 nan 8.250 nan 0.000 0.444 239 E N 0.374 120.572 120.200 -0.004 0.000 2.031 239 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 239 E C 2.086 178.683 176.600 -0.006 0.000 0.994 239 E CA 1.410 57.807 56.400 -0.005 0.000 0.800 239 E CB 0.053 29.749 29.700 -0.007 0.000 0.752 239 E HN 0.285 nan 8.360 nan 0.000 0.447 240 K N 0.742 121.139 120.400 -0.006 0.000 2.097 240 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 240 K C 2.055 178.652 176.600 -0.006 0.000 1.049 240 K CA 1.134 57.417 56.287 -0.007 0.000 0.933 240 K CB -0.054 32.441 32.500 -0.007 0.000 0.717 240 K HN 0.225 nan 8.250 nan 0.000 0.442 241 E N 0.720 120.917 120.200 -0.004 0.000 2.028 241 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 241 E C 1.997 178.594 176.600 -0.004 0.000 0.984 241 E CA 0.867 57.264 56.400 -0.004 0.000 0.800 241 E CB -0.115 29.583 29.700 -0.003 0.000 0.758 241 E HN 0.260 nan 8.360 nan 0.000 0.448 242 A N 1.314 124.132 122.820 -0.004 0.000 2.225 242 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 242 A C 2.162 179.743 177.584 -0.004 0.000 1.164 242 A CA 1.216 53.251 52.037 -0.004 0.000 0.710 242 A CB -0.410 18.588 19.000 -0.004 0.000 0.780 242 A HN 0.254 nan 8.150 nan 0.000 0.473 243 A N -1.788 121.029 122.820 -0.005 0.000 2.169 243 A HA 0.333 4.653 4.320 -0.000 0.000 0.212 243 A C 0.816 178.397 177.584 -0.006 0.000 1.153 243 A CA 0.756 52.789 52.037 -0.006 0.000 0.756 243 A CB 0.104 19.100 19.000 -0.007 0.000 0.813 243 A HN 0.379 nan 8.150 nan 0.000 0.471 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440