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 2g24_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.609 174.600 0.016 0.000 1.055 3 S CA 0.000 58.219 58.200 0.031 0.000 1.107 3 S CB 0.000 63.216 63.200 0.027 0.000 0.593 4 S N 0.987 116.689 115.700 0.003 0.000 2.513 4 S HA 0.874 5.344 4.470 -0.000 0.000 0.299 4 S C -0.816 173.752 174.600 -0.055 0.000 1.087 4 S CA -0.790 57.394 58.200 -0.026 0.000 1.012 4 S CB 1.547 64.760 63.200 0.022 0.000 1.044 4 S HN 0.527 nan 8.310 nan 0.000 0.485 5 V N 3.578 123.410 119.914 -0.136 0.000 2.417 5 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 5 V C -0.307 175.732 176.094 -0.091 0.000 1.024 5 V CA -0.933 61.286 62.300 -0.136 0.000 0.861 5 V CB 1.269 32.909 31.823 -0.305 0.000 0.985 5 V HN 0.823 nan 8.190 nan 0.000 0.436 6 I N 5.861 126.423 120.570 -0.012 0.000 2.496 6 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 6 I C 0.114 176.243 176.117 0.019 0.000 1.080 6 I CA 0.180 61.492 61.300 0.019 0.000 1.404 6 I CB 0.828 38.852 38.000 0.039 0.000 1.403 6 I HN 0.411 nan 8.210 nan 0.000 0.539 7 L N 5.337 126.571 121.223 0.019 0.000 2.330 7 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 7 L C 0.290 177.105 176.870 -0.092 0.000 1.013 7 L CA -0.638 54.202 54.840 -0.000 0.000 0.816 7 L CB 1.887 43.993 42.059 0.078 0.000 1.287 7 L HN 0.477 nan 8.230 nan 0.000 0.435 8 T N 1.048 115.411 114.554 -0.318 0.000 2.829 8 T HA 0.190 4.540 4.350 -0.000 0.000 0.282 8 T C -0.285 174.110 174.700 -0.508 0.000 0.990 8 T CA -0.426 61.409 62.100 -0.441 0.000 1.028 8 T CB 0.906 69.357 68.868 -0.694 0.000 0.951 8 T HN 0.559 nan 8.240 nan 0.000 0.460 9 N N 2.185 120.675 118.700 -0.351 0.000 2.457 9 N HA 0.240 4.980 4.740 -0.000 0.000 0.250 9 N C -1.402 173.931 175.510 -0.295 0.000 0.982 9 N CA -0.549 52.187 53.050 -0.523 0.000 0.941 9 N CB 0.502 38.751 38.487 -0.396 0.000 1.120 9 N HN 0.556 nan 8.380 nan 0.000 0.505 10 Y N 6.111 126.170 120.300 -0.401 0.000 2.434 10 Y HA 0.249 4.799 4.550 -0.000 0.000 0.341 10 Y C 0.492 176.303 175.900 -0.149 0.000 0.965 10 Y CA -0.510 57.501 58.100 -0.149 0.000 1.205 10 Y CB 0.293 38.789 38.460 0.059 0.000 1.121 10 Y HN 0.690 nan 8.280 nan 0.000 0.507 11 M N 4.511 123.849 119.600 -0.436 0.000 2.703 11 M HA -0.387 4.093 4.480 -0.000 0.000 0.186 11 M C 0.084 176.296 176.300 -0.146 0.000 0.582 11 M CA 1.528 56.606 55.300 -0.370 0.000 0.578 11 M CB -1.275 30.941 32.600 -0.640 0.000 2.115 11 M HN 0.777 nan 8.290 nan 0.000 0.611 12 D N -1.739 118.545 120.400 -0.194 0.000 3.046 12 D HA -0.168 4.472 4.640 -0.000 0.000 0.210 12 D C 1.081 177.400 176.300 0.031 0.000 1.124 12 D CA 1.998 55.967 54.000 -0.052 0.000 0.986 12 D CB -0.934 39.948 40.800 0.136 0.000 1.118 12 D HN 0.840 nan 8.370 nan 0.000 0.416 13 T N -4.567 109.922 114.554 -0.108 0.000 2.954 13 T HA 0.228 4.578 4.350 -0.000 0.000 0.252 13 T C 0.608 175.294 174.700 -0.023 0.000 0.983 13 T CA -0.183 61.887 62.100 -0.050 0.000 0.941 13 T CB 0.608 69.455 68.868 -0.036 0.000 1.141 13 T HN 0.096 nan 8.240 nan 0.000 0.500 14 Q N 0.593 120.364 119.800 -0.048 0.000 2.303 14 Q HA 0.476 4.816 4.340 -0.000 0.000 0.267 14 Q C -2.001 173.948 176.000 -0.084 0.000 1.011 14 Q CA -0.666 55.218 55.803 0.135 0.000 0.740 14 Q CB 1.965 31.012 28.738 0.515 0.000 1.250 14 Q HN 0.430 nan 8.270 nan 0.000 0.458 15 Y N 2.512 122.757 120.300 -0.091 0.000 2.328 15 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 15 Y C -0.594 175.310 175.900 0.006 0.000 0.966 15 Y CA -0.816 57.146 58.100 -0.230 0.000 1.136 15 Y CB 0.957 38.998 38.460 -0.699 0.000 1.170 15 Y HN 0.485 nan 8.280 nan 0.000 0.470 16 Y N 0.128 120.510 120.300 0.136 0.000 2.571 16 Y HA 0.969 5.519 4.550 0.000 0.000 0.341 16 Y C -0.409 175.609 175.900 0.196 0.000 1.076 16 Y CA -1.660 56.532 58.100 0.152 0.000 1.029 16 Y CB 1.362 39.880 38.460 0.097 0.000 1.308 16 Y HN 0.661 nan 8.280 nan 0.000 0.461 17 G N 0.573 109.665 108.800 0.485 0.000 3.042 17 G HA2 0.612 4.572 3.960 -0.000 0.000 0.278 17 G HA3 0.612 4.572 3.960 -0.000 0.000 0.278 17 G C -1.691 173.437 174.900 0.379 0.000 1.371 17 G CA -1.187 44.154 45.100 0.402 0.000 1.009 17 G HN 0.674 nan 8.290 nan 0.000 0.523 18 E N -0.717 119.649 120.200 0.276 0.000 2.207 18 E HA 0.549 4.899 4.350 -0.000 0.000 0.270 18 E C -0.575 176.136 176.600 0.185 0.000 0.927 18 E CA -0.490 56.030 56.400 0.200 0.000 0.799 18 E CB 2.479 32.264 29.700 0.141 0.000 1.172 18 E HN 0.535 nan 8.360 nan 0.000 0.404 19 I N -2.248 118.405 120.570 0.140 0.000 2.934 19 I HA 0.774 4.944 4.170 -0.000 0.000 0.306 19 I C -0.268 175.916 176.117 0.110 0.000 1.110 19 I CA -1.082 60.284 61.300 0.110 0.000 1.019 19 I CB 2.306 40.333 38.000 0.046 0.000 1.227 19 I HN 0.486 nan 8.210 nan 0.000 0.434 20 G N 4.325 113.175 108.800 0.084 0.000 2.461 20 G HA2 0.754 4.714 3.960 -0.000 0.000 0.323 20 G HA3 0.754 4.714 3.960 -0.000 0.000 0.323 20 G C -1.073 173.881 174.900 0.089 0.000 1.229 20 G CA -0.715 44.444 45.100 0.098 0.000 0.941 20 G HN 0.601 nan 8.290 nan 0.000 0.477 21 I N 1.546 122.218 120.570 0.171 0.000 2.498 21 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 21 I C 0.710 177.007 176.117 0.300 0.000 1.032 21 I CA -0.341 61.026 61.300 0.111 0.000 1.073 21 I CB 1.876 39.804 38.000 -0.120 0.000 1.251 21 I HN 1.005 nan 8.210 nan 0.000 0.426 22 G N 4.158 113.112 108.800 0.257 0.000 2.760 22 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.246 22 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.246 22 G C -0.601 174.413 174.900 0.191 0.000 1.359 22 G CA -0.784 44.507 45.100 0.318 0.000 0.861 22 G HN 0.611 nan 8.290 nan 0.000 0.541 23 T N 3.027 117.680 114.554 0.166 0.000 2.906 23 T HA 0.631 4.981 4.350 -0.000 0.000 0.302 23 T C -2.431 172.316 174.700 0.079 0.000 1.002 23 T CA -0.472 61.691 62.100 0.107 0.000 0.988 23 T CB 2.222 71.149 68.868 0.099 0.000 0.972 23 T HN 0.550 nan 8.240 nan 0.000 0.447 24 P HA 0.300 nan 4.420 nan 0.000 0.273 24 P C -2.676 174.665 177.300 0.067 0.000 1.250 24 P CA -1.504 61.625 63.100 0.048 0.000 0.793 24 P CB -0.378 31.337 31.700 0.024 0.000 1.011 25 P HA 0.133 nan 4.420 nan 0.000 0.271 25 P C -0.829 176.506 177.300 0.059 0.000 1.220 25 P CA 0.302 63.450 63.100 0.080 0.000 0.768 25 P CB 0.289 32.023 31.700 0.056 0.000 0.848 26 Q N 1.282 121.153 119.800 0.117 0.000 2.325 26 Q HA 0.323 4.663 4.340 -0.000 0.000 0.262 26 Q C -0.245 175.694 176.000 -0.101 0.000 0.968 26 Q CA -0.450 55.363 55.803 0.016 0.000 0.877 26 Q CB 1.232 30.080 28.738 0.183 0.000 1.253 26 Q HN 0.348 nan 8.270 nan 0.000 0.448 27 T N 2.880 117.248 114.554 -0.310 0.000 2.897 27 T HA 0.457 4.807 4.350 -0.000 0.000 0.294 27 T C -0.828 173.463 174.700 -0.683 0.000 1.004 27 T CA 0.280 62.202 62.100 -0.297 0.000 1.106 27 T CB 0.180 68.945 68.868 -0.171 0.000 0.949 27 T HN 0.248 nan 8.240 nan 0.000 0.520 28 F N 1.309 121.251 119.950 -0.013 0.000 2.608 28 F HA 0.407 4.934 4.527 -0.000 0.000 0.309 28 F C 0.178 175.952 175.800 -0.043 0.000 1.103 28 F CA -1.212 56.762 58.000 -0.043 0.000 0.954 28 F CB 1.816 40.759 39.000 -0.096 0.000 1.267 28 F HN 0.228 nan 8.300 nan 0.000 0.444 29 K N 2.889 123.353 120.400 0.107 0.000 2.227 29 K HA 0.708 5.028 4.320 -0.000 0.000 0.280 29 K C -0.991 175.609 176.600 -0.000 0.000 1.041 29 K CA -0.696 55.617 56.287 0.043 0.000 0.905 29 K CB 1.674 34.040 32.500 -0.223 0.000 1.068 29 K HN 0.466 nan 8.250 nan 0.000 0.470 30 V N -0.601 119.310 119.914 -0.005 0.000 2.925 30 V HA 0.484 4.604 4.120 -0.000 0.000 0.311 30 V C -0.439 175.489 176.094 -0.277 0.000 1.104 30 V CA -1.159 60.999 62.300 -0.237 0.000 0.954 30 V CB 1.796 33.340 31.823 -0.464 0.000 1.022 30 V HN 0.358 nan 8.190 nan 0.000 0.427 31 V N 3.283 122.926 119.914 -0.451 0.000 2.465 31 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 31 V C -0.401 175.479 176.094 -0.357 0.000 1.045 31 V CA -0.027 62.078 62.300 -0.325 0.000 0.938 31 V CB 1.062 32.538 31.823 -0.577 0.000 0.986 31 V HN 0.726 nan 8.190 nan 0.000 0.467 32 F N 3.149 123.128 119.950 0.049 0.000 2.390 32 F HA 0.373 4.900 4.527 0.000 0.000 0.361 32 F C 0.327 176.192 175.800 0.109 0.000 1.124 32 F CA -0.503 57.550 58.000 0.089 0.000 1.149 32 F CB 0.806 39.897 39.000 0.152 0.000 1.160 32 F HN 0.442 nan 8.300 nan 0.000 0.501 33 D N 1.946 122.377 120.400 0.053 0.000 2.414 33 D HA 0.146 4.786 4.640 -0.000 0.000 0.232 33 D C 0.925 177.193 176.300 -0.052 0.000 1.070 33 D CA -0.426 53.565 54.000 -0.017 0.000 0.839 33 D CB 1.261 42.059 40.800 -0.004 0.000 1.079 33 D HN 0.538 nan 8.370 nan 0.000 0.521 34 T N 0.019 114.452 114.554 -0.201 0.000 3.118 34 T HA 0.112 4.462 4.350 -0.000 0.000 0.260 34 T C 1.611 176.387 174.700 0.128 0.000 1.139 34 T CA 0.324 62.312 62.100 -0.186 0.000 1.085 34 T CB 0.123 68.544 68.868 -0.744 0.000 0.934 34 T HN 0.327 nan 8.240 nan 0.000 0.518 35 G N 1.034 109.896 108.800 0.103 0.000 3.042 35 G HA2 0.395 4.355 3.960 -0.000 0.000 0.212 35 G HA3 0.395 4.355 3.960 -0.000 0.000 0.212 35 G C 0.379 175.397 174.900 0.198 0.000 1.166 35 G CA 0.159 45.362 45.100 0.173 0.000 0.767 35 G HN 0.770 nan 8.290 nan 0.000 0.546 36 S N -2.091 113.726 115.700 0.196 0.000 2.671 36 S HA 0.630 5.100 4.470 -0.000 0.000 0.277 36 S C -0.014 174.682 174.600 0.160 0.000 1.165 36 S CA -0.257 58.058 58.200 0.193 0.000 0.822 36 S CB 1.840 65.228 63.200 0.314 0.000 1.150 36 S HN -0.064 nan 8.310 nan 0.000 0.479 37 S N 0.182 115.962 115.700 0.133 0.000 2.780 37 S HA 0.374 4.844 4.470 -0.000 0.000 0.248 37 S C -0.394 174.264 174.600 0.096 0.000 1.036 37 S CA -0.414 57.852 58.200 0.111 0.000 1.061 37 S CB -0.313 62.952 63.200 0.109 0.000 1.037 37 S HN 0.687 nan 8.310 nan 0.000 0.584 38 N N 0.796 119.570 118.700 0.123 0.000 2.443 38 N HA 0.598 5.338 4.740 -0.000 0.000 0.293 38 N C -1.014 174.585 175.510 0.148 0.000 1.159 38 N CA -0.472 52.656 53.050 0.130 0.000 0.904 38 N CB 1.383 39.954 38.487 0.141 0.000 1.214 38 N HN -0.112 nan 8.380 nan 0.000 0.513 39 V N 2.091 122.076 119.914 0.119 0.000 2.483 39 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 39 V C -0.711 175.492 176.094 0.182 0.000 1.035 39 V CA -0.538 61.789 62.300 0.046 0.000 0.896 39 V CB 0.748 32.569 31.823 -0.003 0.000 0.986 39 V HN 0.704 nan 8.190 nan 0.000 0.447 40 W N 4.545 125.804 121.300 -0.067 0.000 3.248 40 W HA 0.792 5.452 4.660 -0.000 0.000 0.311 40 W C -1.982 174.418 176.519 -0.198 0.000 1.258 40 W CA -1.066 56.227 57.345 -0.086 0.000 1.191 40 W CB 1.101 30.511 29.460 -0.084 0.000 1.389 40 W HN 0.606 nan 8.180 nan 0.000 0.561 41 V N -1.980 117.977 119.914 0.070 0.000 3.147 41 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 41 V C -2.968 173.201 176.094 0.124 0.000 1.209 41 V CA -2.878 59.289 62.300 -0.222 0.000 1.023 41 V CB 1.707 32.978 31.823 -0.920 0.000 1.059 41 V HN 0.320 nan 8.190 nan 0.000 0.435 42 P HA 0.284 nan 4.420 nan 0.000 0.269 42 P C -0.499 176.886 177.300 0.143 0.000 1.209 42 P CA 0.442 63.624 63.100 0.137 0.000 0.776 42 P CB 0.761 32.551 31.700 0.149 0.000 0.876 43 S N 0.728 116.484 115.700 0.094 0.000 2.593 43 S HA 0.275 4.745 4.470 -0.000 0.000 0.297 43 S C 1.354 176.042 174.600 0.147 0.000 1.112 43 S CA -0.183 58.101 58.200 0.140 0.000 1.043 43 S CB 0.473 63.700 63.200 0.045 0.000 1.054 43 S HN 0.424 nan 8.310 nan 0.000 0.516 44 S N 3.297 119.086 115.700 0.149 0.000 2.442 44 S HA -0.021 4.449 4.470 -0.000 0.000 0.236 44 S C 1.130 175.795 174.600 0.109 0.000 1.007 44 S CA 0.680 58.940 58.200 0.100 0.000 0.965 44 S CB -0.402 62.822 63.200 0.040 0.000 0.773 44 S HN 0.772 nan 8.310 nan 0.000 0.504 45 K N 0.370 120.862 120.400 0.152 0.000 2.487 45 K HA 0.164 4.484 4.320 -0.000 0.000 0.192 45 K C 0.433 177.126 176.600 0.155 0.000 1.027 45 K CA -0.069 56.319 56.287 0.168 0.000 1.054 45 K CB -0.246 32.419 32.500 0.274 0.000 0.824 45 K HN 0.465 nan 8.250 nan 0.000 0.510 46 c N 2.395 121.073 118.600 0.129 0.000 2.555 46 c HA 0.160 4.730 4.570 -0.000 0.000 0.385 46 c C 1.060 175.260 174.090 0.184 0.000 1.296 46 c CA -0.617 55.785 56.329 0.121 0.000 1.757 46 c CB -0.718 41.823 42.510 0.052 0.000 2.445 46 c HN 0.409 nan 8.230 nan 0.000 0.571 47 S N 4.855 120.708 115.700 0.256 0.000 2.573 47 S HA 0.037 4.507 4.470 -0.000 0.000 0.297 47 S C 1.364 176.089 174.600 0.209 0.000 1.280 47 S CA 0.061 58.389 58.200 0.213 0.000 1.061 47 S CB 0.424 63.739 63.200 0.191 0.000 0.812 47 S HN 0.863 nan 8.310 nan 0.000 0.500 48 R N 3.487 124.058 120.500 0.119 0.000 2.339 48 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 48 R C 1.392 177.739 176.300 0.077 0.000 1.018 48 R CA 0.174 56.337 56.100 0.106 0.000 1.036 48 R CB -0.695 29.645 30.300 0.067 0.000 0.899 48 R HN 0.585 nan 8.270 nan 0.000 0.473 49 L N -0.357 120.876 121.223 0.016 0.000 2.376 49 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 49 L C 0.127 176.923 176.870 -0.124 0.000 1.133 49 L CA 0.804 55.596 54.840 -0.080 0.000 0.816 49 L CB -0.751 41.206 42.059 -0.171 0.000 0.933 49 L HN 0.054 nan 8.230 nan 0.000 0.449 50 Y N 0.428 120.763 120.300 0.058 0.000 2.600 50 Y HA 0.083 4.633 4.550 0.000 0.000 0.351 50 Y C 1.957 177.916 175.900 0.099 0.000 1.042 50 Y CA -0.139 58.002 58.100 0.067 0.000 1.333 50 Y CB 0.401 38.893 38.460 0.054 0.000 1.172 50 Y HN -0.029 nan 8.280 nan 0.000 0.517 51 T N 1.518 116.199 114.554 0.212 0.000 2.803 51 T HA -0.276 4.074 4.350 -0.000 0.000 0.269 51 T C 2.144 177.021 174.700 0.295 0.000 1.052 51 T CA 1.582 63.816 62.100 0.223 0.000 1.136 51 T CB -0.048 68.904 68.868 0.142 0.000 0.864 51 T HN 0.766 nan 8.240 nan 0.000 0.467 52 A N 0.403 123.389 122.820 0.277 0.000 1.978 52 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 52 A C 2.597 180.423 177.584 0.403 0.000 1.170 52 A CA 1.390 53.627 52.037 0.334 0.000 0.636 52 A CB -1.174 17.992 19.000 0.277 0.000 0.810 52 A HN 0.646 nan 8.150 nan 0.000 0.448 53 c N -1.492 117.281 118.600 0.289 0.000 2.468 53 c HA 0.047 4.617 4.570 -0.000 0.000 0.277 53 c C 2.588 176.809 174.090 0.219 0.000 1.400 53 c CA 0.713 57.183 56.329 0.235 0.000 1.770 53 c CB -1.029 41.590 42.510 0.182 0.000 1.905 53 c HN 0.461 nan 8.230 nan 0.000 0.519 54 V N -1.046 119.007 119.914 0.231 0.000 2.719 54 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 54 V C 1.447 177.548 176.094 0.012 0.000 1.065 54 V CA 1.625 63.996 62.300 0.118 0.000 1.086 54 V CB -0.602 31.296 31.823 0.125 0.000 0.700 54 V HN 0.561 nan 8.190 nan 0.000 0.467 55 Y N -1.219 119.092 120.300 0.018 0.000 2.493 55 Y HA 0.326 4.876 4.550 -0.000 0.000 0.275 55 Y C 0.762 176.451 175.900 -0.351 0.000 1.183 55 Y CA -0.436 57.578 58.100 -0.143 0.000 1.258 55 Y CB -0.130 38.213 38.460 -0.195 0.000 1.108 55 Y HN 0.393 nan 8.280 nan 0.000 0.521 56 H N -1.806 117.323 119.070 0.099 0.000 2.907 56 H HA 0.403 4.959 4.556 -0.000 0.000 0.361 56 H C -0.603 174.755 175.328 0.051 0.000 1.194 56 H CA -1.518 54.564 56.048 0.055 0.000 1.152 56 H CB 1.041 30.842 29.762 0.065 0.000 1.867 56 H HN -0.302 nan 8.280 nan 0.000 0.561 57 K N 1.404 121.918 120.400 0.189 0.000 2.350 57 K HA 0.251 4.571 4.320 -0.000 0.000 0.279 57 K C -1.363 175.434 176.600 0.328 0.000 1.027 57 K CA 0.028 56.376 56.287 0.101 0.000 0.969 57 K CB 0.036 32.460 32.500 -0.128 0.000 0.954 57 K HN 0.455 nan 8.250 nan 0.000 0.474 58 L N 5.220 126.603 121.223 0.268 0.000 2.322 58 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 58 L C -0.236 176.907 176.870 0.455 0.000 1.014 58 L CA -1.194 53.854 54.840 0.346 0.000 0.815 58 L CB 1.119 43.288 42.059 0.182 0.000 1.247 58 L HN 0.592 nan 8.230 nan 0.000 0.421 59 F N 3.050 123.239 119.950 0.397 0.000 2.472 59 F HA 0.165 4.692 4.527 0.000 0.000 0.364 59 F C 0.268 176.181 175.800 0.188 0.000 1.090 59 F CA -0.012 58.218 58.000 0.383 0.000 1.188 59 F CB 0.583 39.689 39.000 0.176 0.000 1.105 59 F HN 0.422 nan 8.300 nan 0.000 0.536 60 D N 5.600 125.636 120.400 -0.607 0.000 2.460 60 D HA 0.296 4.936 4.640 -0.000 0.000 0.232 60 D C 0.737 176.559 176.300 -0.797 0.000 1.079 60 D CA 0.042 53.749 54.000 -0.487 0.000 0.864 60 D CB 1.673 42.326 40.800 -0.245 0.000 1.048 60 D HN 0.738 nan 8.370 nan 0.000 0.523 61 A N 2.683 125.078 122.820 -0.708 0.000 1.940 61 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 61 A C 1.978 179.306 177.584 -0.427 0.000 1.176 61 A CA 1.951 53.588 52.037 -0.667 0.000 0.631 61 A CB -0.415 18.016 19.000 -0.948 0.000 0.814 61 A HN 0.571 nan 8.150 nan 0.000 0.446 62 S N -0.951 114.578 115.700 -0.285 0.000 2.595 62 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 62 S C 0.536 175.071 174.600 -0.109 0.000 0.974 62 S CA 1.101 59.213 58.200 -0.146 0.000 0.942 62 S CB -0.201 62.941 63.200 -0.096 0.000 0.766 62 S HN 0.491 nan 8.310 nan 0.000 0.536 63 D N 0.756 121.062 120.400 -0.157 0.000 2.433 63 D HA 0.246 4.886 4.640 -0.000 0.000 0.211 63 D C -0.201 176.064 176.300 -0.058 0.000 1.114 63 D CA 0.122 54.061 54.000 -0.102 0.000 0.837 63 D CB 0.932 41.657 40.800 -0.125 0.000 0.984 63 D HN 0.380 nan 8.370 nan 0.000 0.505 64 S N 0.012 115.688 115.700 -0.041 0.000 2.478 64 S HA 0.270 4.740 4.470 -0.000 0.000 0.312 64 S C 1.147 175.838 174.600 0.152 0.000 1.094 64 S CA -0.523 57.728 58.200 0.085 0.000 1.081 64 S CB 1.203 64.522 63.200 0.198 0.000 1.007 64 S HN 0.030 nan 8.310 nan 0.000 0.475 65 S N 2.892 118.673 115.700 0.136 0.000 2.528 65 S HA -0.012 4.458 4.470 -0.000 0.000 0.219 65 S C 1.319 176.016 174.600 0.161 0.000 0.985 65 S CA 0.593 58.873 58.200 0.134 0.000 0.914 65 S CB -0.234 63.019 63.200 0.089 0.000 0.776 65 S HN 0.769 nan 8.310 nan 0.000 0.526 66 S N -0.221 115.595 115.700 0.194 0.000 2.556 66 S HA 0.231 4.701 4.470 -0.000 0.000 0.216 66 S C 0.215 174.962 174.600 0.245 0.000 0.970 66 S CA -0.809 57.500 58.200 0.181 0.000 0.912 66 S CB -0.860 62.432 63.200 0.153 0.000 0.790 66 S HN 0.618 nan 8.310 nan 0.000 0.504 67 Y N 3.342 123.759 120.300 0.195 0.000 2.597 67 Y HA 0.351 4.901 4.550 0.000 0.000 0.336 67 Y C -0.212 175.798 175.900 0.182 0.000 1.216 67 Y CA 0.067 58.315 58.100 0.247 0.000 1.463 67 Y CB 0.469 39.116 38.460 0.311 0.000 1.303 67 Y HN -0.090 nan 8.280 nan 0.000 0.576 68 K N 6.347 126.413 120.400 -0.557 0.000 2.545 68 K HA 0.113 4.433 4.320 -0.000 0.000 0.252 68 K C -0.922 175.181 176.600 -0.828 0.000 0.948 68 K CA -0.696 55.267 56.287 -0.539 0.000 0.827 68 K CB 1.014 33.396 32.500 -0.196 0.000 1.128 68 K HN 0.853 nan 8.250 nan 0.000 0.429 69 H N 3.130 121.713 119.070 -0.812 0.000 2.707 69 H HA 0.113 4.669 4.556 -0.000 0.000 0.359 69 H C -0.396 174.833 175.328 -0.164 0.000 1.113 69 H CA 1.107 56.920 56.048 -0.393 0.000 1.422 69 H CB 1.087 30.801 29.762 -0.080 0.000 1.443 69 H HN 0.724 nan 8.280 nan 0.000 0.591 70 N N 1.757 119.956 118.700 -0.834 0.000 3.225 70 N HA 0.011 4.751 4.740 -0.000 0.000 0.250 70 N C 1.028 176.105 175.510 -0.723 0.000 0.980 70 N CA 0.897 53.610 53.050 -0.563 0.000 1.117 70 N CB 0.246 38.572 38.487 -0.268 0.000 1.488 70 N HN 0.826 nan 8.380 nan 0.000 0.833 71 G N 0.709 109.237 108.800 -0.453 0.000 2.195 71 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 71 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 71 G C -0.072 174.798 174.900 -0.050 0.000 0.984 71 G CA 0.685 45.644 45.100 -0.234 0.000 0.633 71 G HN 0.479 nan 8.290 nan 0.000 0.525 72 T N 2.112 116.637 114.554 -0.048 0.000 2.867 72 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 72 T C 0.496 175.214 174.700 0.031 0.000 0.989 72 T CA 0.392 62.482 62.100 -0.016 0.000 1.159 72 T CB 1.429 70.277 68.868 -0.035 0.000 0.928 72 T HN 0.401 nan 8.240 nan 0.000 0.538 73 E N 2.976 123.193 120.200 0.028 0.000 2.398 73 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 73 E C -0.529 176.069 176.600 -0.003 0.000 1.046 73 E CA -0.268 56.155 56.400 0.038 0.000 0.908 73 E CB 0.442 30.155 29.700 0.021 0.000 0.963 73 E HN 0.638 nan 8.360 nan 0.000 0.431 74 L N 0.118 121.326 121.223 -0.026 0.000 2.545 74 L HA 0.570 4.910 4.340 -0.000 0.000 0.258 74 L C -1.176 175.633 176.870 -0.102 0.000 0.942 74 L CA -0.785 54.017 54.840 -0.064 0.000 0.855 74 L CB 2.325 44.339 42.059 -0.074 0.000 1.374 74 L HN 0.230 nan 8.230 nan 0.000 0.411 75 T N 3.772 118.262 114.554 -0.106 0.000 2.824 75 T HA 0.731 5.081 4.350 -0.000 0.000 0.282 75 T C -0.923 173.681 174.700 -0.161 0.000 0.993 75 T CA -0.362 61.657 62.100 -0.135 0.000 0.967 75 T CB 1.582 70.393 68.868 -0.095 0.000 0.960 75 T HN 0.382 nan 8.240 nan 0.000 0.441 76 L N 4.431 125.521 121.223 -0.223 0.000 2.325 76 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 76 L C 0.219 176.892 176.870 -0.328 0.000 1.004 76 L CA -0.604 54.057 54.840 -0.297 0.000 0.823 76 L CB 1.316 43.187 42.059 -0.313 0.000 1.236 76 L HN 0.606 nan 8.230 nan 0.000 0.415 77 R N 2.410 122.694 120.500 -0.359 0.000 2.437 77 R HA 0.706 5.046 4.340 -0.000 0.000 0.310 77 R C -1.315 174.789 176.300 -0.327 0.000 0.955 77 R CA -0.712 55.252 56.100 -0.227 0.000 0.851 77 R CB 1.020 31.264 30.300 -0.094 0.000 1.161 77 R HN 0.299 nan 8.270 nan 0.000 0.446 78 Y N 0.403 120.757 120.300 0.089 0.000 2.596 78 Y HA 0.212 4.762 4.550 -0.000 0.000 0.326 78 Y C 1.861 177.808 175.900 0.078 0.000 1.167 78 Y CA -0.442 57.721 58.100 0.105 0.000 1.246 78 Y CB 1.718 40.275 38.460 0.162 0.000 1.347 78 Y HN 0.800 nan 8.280 nan 0.000 0.515 79 S N -1.490 114.356 115.700 0.244 0.000 2.419 79 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 79 S C 1.221 175.894 174.600 0.121 0.000 1.016 79 S CA 1.581 59.869 58.200 0.147 0.000 0.974 79 S CB -0.928 62.353 63.200 0.136 0.000 0.786 79 S HN 0.832 nan 8.310 nan 0.000 0.492 80 T N -2.582 112.056 114.554 0.139 0.000 3.092 80 T HA 0.621 4.971 4.350 -0.000 0.000 0.258 80 T C 0.570 175.281 174.700 0.018 0.000 1.031 80 T CA 0.068 62.202 62.100 0.057 0.000 0.925 80 T CB 0.488 69.373 68.868 0.028 0.000 1.036 80 T HN 0.801 nan 8.240 nan 0.000 0.544 81 G N -0.186 108.687 108.800 0.122 0.000 2.338 81 G HA2 0.477 4.437 3.960 -0.000 0.000 0.295 81 G HA3 0.477 4.437 3.960 -0.000 0.000 0.295 81 G C -1.587 173.498 174.900 0.309 0.000 1.461 81 G CA -0.701 44.480 45.100 0.135 0.000 0.817 81 G HN 0.168 nan 8.290 nan 0.000 0.556 82 T N -0.219 114.510 114.554 0.292 0.000 2.893 82 T HA 0.757 5.107 4.350 -0.000 0.000 0.293 82 T C -0.212 174.550 174.700 0.102 0.000 1.027 82 T CA -0.257 61.957 62.100 0.190 0.000 0.988 82 T CB 1.673 70.578 68.868 0.062 0.000 1.043 82 T HN 1.647 nan 8.240 nan 0.000 0.461 83 V N -0.480 119.353 119.914 -0.135 0.000 2.876 83 V HA 0.990 5.110 4.120 -0.000 0.000 0.312 83 V C -0.444 175.411 176.094 -0.399 0.000 1.085 83 V CA -0.725 61.297 62.300 -0.464 0.000 0.945 83 V CB 1.970 33.140 31.823 -1.088 0.000 1.017 83 V HN 0.828 nan 8.190 nan 0.000 0.428 84 S N 1.056 116.526 115.700 -0.384 0.000 2.569 84 S HA 1.015 5.485 4.470 -0.000 0.000 0.280 84 S C -0.044 174.400 174.600 -0.259 0.000 1.111 84 S CA 0.428 58.469 58.200 -0.265 0.000 0.887 84 S CB 1.681 64.786 63.200 -0.158 0.000 1.095 84 S HN 2.086 nan 8.310 nan 0.000 0.476 85 G N 1.717 110.414 108.800 -0.172 0.000 2.485 85 G HA2 0.502 4.462 3.960 -0.000 0.000 0.182 85 G HA3 0.502 4.462 3.960 -0.000 0.000 0.182 85 G C -1.777 173.131 174.900 0.013 0.000 1.172 85 G CA -0.020 45.009 45.100 -0.119 0.000 0.996 85 G HN 1.223 nan 8.290 nan 0.000 0.496 86 F N -0.911 118.980 119.950 -0.099 0.000 2.643 86 F HA 0.851 5.378 4.527 -0.000 0.000 0.314 86 F C -0.871 174.836 175.800 -0.155 0.000 1.096 86 F CA -1.538 56.399 58.000 -0.106 0.000 0.953 86 F CB 1.167 40.122 39.000 -0.075 0.000 1.345 86 F HN 0.438 nan 8.300 nan 0.000 0.468 87 L N 2.152 123.376 121.223 0.002 0.000 2.350 87 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 87 L C -0.119 176.645 176.870 -0.176 0.000 1.099 87 L CA -0.138 54.597 54.840 -0.175 0.000 0.808 87 L CB 1.505 43.485 42.059 -0.131 0.000 1.149 87 L HN 0.835 nan 8.230 nan 0.000 0.442 88 S N 1.287 116.701 115.700 -0.476 0.000 2.651 88 S HA 0.485 4.955 4.470 -0.000 0.000 0.279 88 S C -1.325 172.958 174.600 -0.529 0.000 1.148 88 S CA -0.711 57.242 58.200 -0.411 0.000 0.837 88 S CB 2.452 65.480 63.200 -0.287 0.000 1.138 88 S HN 0.578 nan 8.310 nan 0.000 0.478 89 Q N 0.762 120.428 119.800 -0.224 0.000 2.372 89 Q HA 0.642 4.982 4.340 -0.000 0.000 0.273 89 Q C -2.132 174.003 176.000 0.224 0.000 1.078 89 Q CA -0.471 55.331 55.803 -0.001 0.000 0.806 89 Q CB 1.856 30.563 28.738 -0.051 0.000 1.332 89 Q HN 0.681 nan 8.270 nan 0.000 0.435 90 D N 1.340 121.938 120.400 0.330 0.000 2.764 90 D HA 0.247 4.887 4.640 -0.000 0.000 0.293 90 D C -1.186 175.207 176.300 0.156 0.000 1.287 90 D CA -0.507 53.669 54.000 0.293 0.000 0.768 90 D CB 1.211 42.272 40.800 0.435 0.000 1.288 90 D HN 0.671 nan 8.370 nan 0.000 0.426 91 I N -0.391 120.252 120.570 0.122 0.000 2.474 91 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 91 I C -0.370 175.756 176.117 0.015 0.000 1.048 91 I CA -0.330 61.009 61.300 0.064 0.000 1.383 91 I CB 0.711 38.754 38.000 0.070 0.000 1.412 91 I HN 0.194 nan 8.210 nan 0.000 0.531 92 I N 5.199 125.759 120.570 -0.015 0.000 2.465 92 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 92 I C -0.234 175.881 176.117 -0.003 0.000 1.014 92 I CA -0.482 60.788 61.300 -0.050 0.000 1.093 92 I CB 2.278 40.209 38.000 -0.115 0.000 1.267 92 I HN 0.634 nan 8.210 nan 0.000 0.431 93 T N 5.580 120.143 114.554 0.014 0.000 2.749 93 T HA 0.470 4.820 4.350 -0.000 0.000 0.287 93 T C -0.317 174.413 174.700 0.050 0.000 0.970 93 T CA -0.416 61.704 62.100 0.033 0.000 0.980 93 T CB 1.336 70.228 68.868 0.041 0.000 0.924 93 T HN 0.223 nan 8.240 nan 0.000 0.456 94 V N 2.624 122.571 119.914 0.056 0.000 2.380 94 V HA 0.578 4.698 4.120 -0.000 0.000 0.286 94 V C 0.913 177.038 176.094 0.051 0.000 1.015 94 V CA -0.883 61.468 62.300 0.085 0.000 0.834 94 V CB 1.014 32.902 31.823 0.109 0.000 1.009 94 V HN 1.170 nan 8.190 nan 0.000 0.428 95 G N 3.491 112.317 108.800 0.044 0.000 2.393 95 G HA2 0.087 4.047 3.960 -0.000 0.000 0.299 95 G HA3 0.087 4.047 3.960 -0.000 0.000 0.299 95 G C 1.268 176.181 174.900 0.022 0.000 0.990 95 G CA 1.043 46.155 45.100 0.020 0.000 1.118 95 G HN 2.234 nan 8.290 nan 0.000 0.513 96 G N -1.148 107.669 108.800 0.028 0.000 2.336 96 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.233 96 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.233 96 G C 0.637 175.551 174.900 0.023 0.000 1.053 96 G CA 0.326 45.441 45.100 0.024 0.000 0.625 96 G HN 1.255 nan 8.290 nan 0.000 0.511 97 I N 2.065 122.648 120.570 0.023 0.000 2.519 97 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 97 I C 0.185 176.314 176.117 0.020 0.000 1.047 97 I CA 0.178 61.489 61.300 0.018 0.000 1.381 97 I CB 1.443 39.453 38.000 0.016 0.000 1.417 97 I HN 0.065 nan 8.210 nan 0.000 0.540 98 T N 6.005 120.568 114.554 0.015 0.000 2.812 98 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 98 T C -0.646 174.060 174.700 0.010 0.000 0.990 98 T CA -0.507 61.603 62.100 0.017 0.000 0.960 98 T CB 1.515 70.396 68.868 0.021 0.000 0.948 98 T HN 0.450 nan 8.240 nan 0.000 0.438 99 V N 0.798 120.718 119.914 0.010 0.000 2.888 99 V HA 0.709 4.829 4.120 -0.000 0.000 0.309 99 V C -0.178 175.925 176.094 0.015 0.000 1.114 99 V CA -0.916 61.387 62.300 0.005 0.000 0.940 99 V CB 1.829 33.649 31.823 -0.005 0.000 1.021 99 V HN 0.714 nan 8.190 nan 0.000 0.426 100 T N 4.143 118.710 114.554 0.021 0.000 2.814 100 T HA 0.535 4.885 4.350 -0.000 0.000 0.297 100 T C -0.344 174.380 174.700 0.040 0.000 0.956 100 T CA 0.365 62.487 62.100 0.037 0.000 1.123 100 T CB 0.812 69.700 68.868 0.033 0.000 0.902 100 T HN 0.979 nan 8.240 nan 0.000 0.528 101 Q N 2.986 122.826 119.800 0.068 0.000 2.359 101 Q HA 0.494 4.834 4.340 -0.000 0.000 0.274 101 Q C -1.167 174.940 176.000 0.179 0.000 1.074 101 Q CA -0.688 55.167 55.803 0.087 0.000 0.810 101 Q CB 1.376 30.145 28.738 0.051 0.000 1.342 101 Q HN 0.495 nan 8.270 nan 0.000 0.427 102 M N 4.673 124.342 119.600 0.116 0.000 2.188 102 M HA 0.453 4.933 4.480 -0.000 0.000 0.357 102 M C -0.972 175.401 176.300 0.121 0.000 1.204 102 M CA -0.298 55.035 55.300 0.056 0.000 1.095 102 M CB 0.118 32.709 32.600 -0.016 0.000 1.604 102 M HN 0.707 nan 8.290 nan 0.000 0.464 103 F N -0.003 119.884 119.950 -0.104 0.000 2.685 103 F HA 0.862 5.389 4.527 -0.000 0.000 0.315 103 F C -0.158 175.561 175.800 -0.135 0.000 1.126 103 F CA -1.474 56.453 58.000 -0.122 0.000 0.950 103 F CB 0.782 39.664 39.000 -0.197 0.000 1.360 103 F HN 0.512 nan 8.300 nan 0.000 0.469 104 G N 0.530 109.325 108.800 -0.009 0.000 2.338 104 G HA2 0.447 4.407 3.960 -0.000 0.000 0.298 104 G HA3 0.447 4.407 3.960 -0.000 0.000 0.298 104 G C -1.214 173.576 174.900 -0.183 0.000 1.140 104 G CA -0.562 44.442 45.100 -0.160 0.000 0.860 104 G HN 0.698 nan 8.290 nan 0.000 0.470 105 E N 1.808 121.682 120.200 -0.544 0.000 2.014 105 E HA 0.214 4.564 4.350 -0.000 0.000 0.275 105 E C -0.336 175.954 176.600 -0.517 0.000 0.997 105 E CA -0.377 55.696 56.400 -0.545 0.000 0.804 105 E CB 1.708 30.812 29.700 -0.993 0.000 1.090 105 E HN 0.185 nan 8.360 nan 0.000 0.401 106 V N 3.500 123.266 119.914 -0.247 0.000 2.508 106 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 106 V C 1.326 177.283 176.094 -0.228 0.000 1.041 106 V CA 0.551 62.671 62.300 -0.301 0.000 1.016 106 V CB 1.076 32.645 31.823 -0.422 0.000 0.984 106 V HN 0.798 nan 8.190 nan 0.000 0.478 107 T N 0.620 115.043 114.554 -0.219 0.000 3.003 107 T HA 0.314 4.664 4.350 -0.000 0.000 0.261 107 T C 0.281 174.764 174.700 -0.362 0.000 1.003 107 T CA -0.187 61.834 62.100 -0.132 0.000 0.917 107 T CB 0.152 69.056 68.868 0.060 0.000 1.084 107 T HN 0.636 nan 8.240 nan 0.000 0.522 108 E N 1.189 121.063 120.200 -0.543 0.000 2.279 108 E HA 0.474 4.824 4.350 -0.000 0.000 0.252 108 E C -1.563 174.571 176.600 -0.777 0.000 0.894 108 E CA -0.219 55.619 56.400 -0.937 0.000 0.785 108 E CB 2.002 31.454 29.700 -0.412 0.000 1.237 108 E HN 0.250 nan 8.360 nan 0.000 0.418 109 M N 4.995 124.057 119.600 -0.896 0.000 1.996 109 M HA 0.287 4.767 4.480 -0.000 0.000 0.268 109 M C -2.671 173.624 176.300 -0.010 0.000 0.888 109 M CA -2.034 52.988 55.300 -0.464 0.000 0.939 109 M CB 1.373 33.693 32.600 -0.468 0.000 1.736 109 M HN 0.119 nan 8.290 nan 0.000 0.407 110 P HA -0.002 nan 4.420 nan 0.000 0.262 110 P C 0.356 177.837 177.300 0.301 0.000 1.182 110 P CA 0.430 63.708 63.100 0.298 0.000 0.761 110 P CB 0.707 32.550 31.700 0.237 0.000 0.795 111 A N 4.574 127.526 122.820 0.220 0.000 1.927 111 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 111 A C 1.037 178.658 177.584 0.062 0.000 1.185 111 A CA 1.513 53.633 52.037 0.137 0.000 0.639 111 A CB -0.795 18.255 19.000 0.083 0.000 0.820 111 A HN 0.517 nan 8.150 nan 0.000 0.451 112 L N -0.119 121.124 121.223 0.032 0.000 2.287 112 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 112 L C -1.526 175.288 176.870 -0.094 0.000 1.022 112 L CA -1.232 53.574 54.840 -0.056 0.000 0.814 112 L CB 1.794 43.826 42.059 -0.046 0.000 1.217 112 L HN 0.103 nan 8.230 nan 0.000 0.420 113 P HA 0.060 nan 4.420 nan 0.000 0.267 113 P C 1.286 178.347 177.300 -0.397 0.000 1.289 113 P CA 0.312 63.198 63.100 -0.358 0.000 0.866 113 P CB 0.241 31.690 31.700 -0.419 0.000 1.309 114 F N -0.372 119.555 119.950 -0.038 0.000 2.373 114 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 114 F C 2.364 178.155 175.800 -0.015 0.000 1.080 114 F CA 0.753 58.704 58.000 -0.081 0.000 1.417 114 F CB -0.714 38.228 39.000 -0.097 0.000 1.070 114 F HN -0.153 nan 8.300 nan 0.000 0.546 115 M N -0.506 119.142 119.600 0.079 0.000 2.476 115 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 115 M C 1.617 177.876 176.300 -0.068 0.000 1.079 115 M CA 1.239 56.538 55.300 -0.002 0.000 1.104 115 M CB -0.757 31.788 32.600 -0.092 0.000 1.409 115 M HN 0.207 nan 8.290 nan 0.000 0.467 116 L N -0.723 120.457 121.223 -0.073 0.000 2.628 116 L HA 0.245 4.585 4.340 -0.000 0.000 0.229 116 L C 0.686 177.513 176.870 -0.071 0.000 1.137 116 L CA -0.494 54.307 54.840 -0.065 0.000 0.909 116 L CB -0.344 41.677 42.059 -0.064 0.000 1.137 116 L HN 0.001 nan 8.230 nan 0.000 0.470 117 A N 0.100 122.836 122.820 -0.140 0.000 2.276 117 A HA 0.251 4.571 4.320 -0.000 0.000 0.300 117 A C 1.033 178.431 177.584 -0.309 0.000 1.235 117 A CA -0.396 51.412 52.037 -0.382 0.000 0.867 117 A CB 0.582 19.095 19.000 -0.811 0.000 1.137 117 A HN 0.136 nan 8.150 nan 0.000 0.527 118 E N 1.685 121.669 120.200 -0.361 0.000 2.158 118 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 118 E C 0.161 176.491 176.600 -0.449 0.000 0.982 118 E CA 0.614 56.754 56.400 -0.433 0.000 0.823 118 E CB -0.072 29.268 29.700 -0.600 0.000 0.766 118 E HN 0.789 nan 8.360 nan 0.000 0.468 119 F N 0.245 119.975 119.950 -0.366 0.000 2.403 119 F HA 0.232 4.759 4.527 0.000 0.000 0.320 119 F C 1.066 176.783 175.800 -0.138 0.000 1.176 119 F CA -0.687 57.051 58.000 -0.435 0.000 1.206 119 F CB 0.418 39.226 39.000 -0.321 0.000 1.235 119 F HN -0.320 nan 8.300 nan 0.000 0.565 120 D N 0.132 120.531 120.400 -0.002 0.000 2.369 120 D HA 0.228 4.868 4.640 -0.000 0.000 0.231 120 D C 0.920 177.044 176.300 -0.293 0.000 0.967 120 D CA 1.124 55.098 54.000 -0.043 0.000 0.905 120 D CB 0.335 41.242 40.800 0.178 0.000 1.044 120 D HN 0.730 nan 8.370 nan 0.000 0.487 121 G N -0.262 108.314 108.800 -0.374 0.000 3.021 121 G HA2 0.542 4.502 3.960 -0.000 0.000 0.290 121 G HA3 0.542 4.502 3.960 -0.000 0.000 0.290 121 G C -1.474 172.853 174.900 -0.954 0.000 1.291 121 G CA -0.292 44.122 45.100 -1.142 0.000 0.834 121 G HN -0.026 nan 8.290 nan 0.000 0.564 122 V N -0.638 118.495 119.914 -1.302 0.000 2.925 122 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 122 V C -0.791 174.962 176.094 -0.568 0.000 1.104 122 V CA -0.668 61.160 62.300 -0.787 0.000 0.954 122 V CB 2.047 33.559 31.823 -0.519 0.000 1.022 122 V HN 0.538 nan 8.190 nan 0.000 0.427 123 V N 2.718 122.340 119.914 -0.486 0.000 2.325 123 V HA 0.550 4.670 4.120 -0.000 0.000 0.280 123 V C 0.784 176.772 176.094 -0.176 0.000 1.016 123 V CA -0.372 61.709 62.300 -0.366 0.000 0.818 123 V CB 1.438 32.904 31.823 -0.595 0.000 1.019 123 V HN 1.035 nan 8.190 nan 0.000 0.434 124 G N 5.083 113.854 108.800 -0.048 0.000 2.365 124 G HA2 0.335 4.295 3.960 -0.000 0.000 0.249 124 G HA3 0.335 4.295 3.960 -0.000 0.000 0.249 124 G C 0.507 175.407 174.900 0.000 0.000 1.288 124 G CA -0.321 44.796 45.100 0.028 0.000 0.887 124 G HN 0.519 nan 8.290 nan 0.000 0.524 125 M N 2.779 122.364 119.600 -0.024 0.000 2.475 125 M HA 0.200 4.680 4.480 -0.000 0.000 0.283 125 M C 1.285 177.648 176.300 0.104 0.000 1.165 125 M CA -0.771 54.444 55.300 -0.141 0.000 0.976 125 M CB 0.210 32.556 32.600 -0.422 0.000 1.428 125 M HN 0.526 nan 8.290 nan 0.000 0.495 126 G N -0.063 108.841 108.800 0.172 0.000 2.563 126 G HA2 0.475 4.435 3.960 -0.000 0.000 0.283 126 G HA3 0.475 4.435 3.960 -0.000 0.000 0.283 126 G C -0.665 174.269 174.900 0.056 0.000 1.309 126 G CA -0.493 44.763 45.100 0.260 0.000 1.022 126 G HN 0.141 nan 8.290 nan 0.000 0.501 127 F N -0.966 118.994 119.950 0.016 0.000 2.380 127 F HA 0.307 4.833 4.527 -0.000 0.000 0.325 127 F C 1.683 177.489 175.800 0.010 0.000 1.136 127 F CA -0.577 57.410 58.000 -0.022 0.000 1.171 127 F CB 1.271 40.184 39.000 -0.146 0.000 1.230 127 F HN 0.293 nan 8.300 nan 0.000 0.554 128 I N 0.786 121.476 120.570 0.200 0.000 2.335 128 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 128 I C 1.705 177.879 176.117 0.095 0.000 1.129 128 I CA 1.416 62.787 61.300 0.118 0.000 1.402 128 I CB -0.056 37.999 38.000 0.092 0.000 1.069 128 I HN 0.686 nan 8.210 nan 0.000 0.424 129 E N 0.433 120.695 120.200 0.102 0.000 2.219 129 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 129 E C 1.552 178.172 176.600 0.034 0.000 0.998 129 E CA 1.028 57.451 56.400 0.039 0.000 0.818 129 E CB -0.029 29.662 29.700 -0.016 0.000 0.741 129 E HN 0.498 nan 8.360 nan 0.000 0.477 130 Q N -0.778 119.062 119.800 0.066 0.000 2.219 130 Q HA 0.321 4.661 4.340 -0.000 0.000 0.209 130 Q C -0.378 175.650 176.000 0.046 0.000 0.854 130 Q CA 0.037 55.870 55.803 0.051 0.000 0.960 130 Q CB 0.925 29.707 28.738 0.072 0.000 1.116 130 Q HN 0.146 nan 8.270 nan 0.000 0.500 131 A N 1.515 124.366 122.820 0.051 0.000 2.409 131 A HA 0.321 4.641 4.320 -0.000 0.000 0.267 131 A C 0.206 177.798 177.584 0.014 0.000 1.127 131 A CA -0.381 51.680 52.037 0.040 0.000 0.795 131 A CB 0.171 19.200 19.000 0.048 0.000 1.061 131 A HN 0.107 nan 8.150 nan 0.000 0.502 132 I N 2.082 122.651 120.570 -0.002 0.000 2.588 132 I HA 0.249 4.419 4.170 -0.000 0.000 0.283 132 I C 1.577 177.683 176.117 -0.017 0.000 1.119 132 I CA 1.600 62.887 61.300 -0.022 0.000 1.419 132 I CB -0.085 37.886 38.000 -0.048 0.000 1.394 132 I HN 1.120 nan 8.210 nan 0.000 0.562 133 G N 6.196 114.983 108.800 -0.021 0.000 2.168 133 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.263 133 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.263 133 G C 0.799 175.692 174.900 -0.012 0.000 0.977 133 G CA 0.373 45.461 45.100 -0.020 0.000 0.659 133 G HN 0.747 nan 8.290 nan 0.000 0.533 134 R N -2.587 117.911 120.500 -0.003 0.000 3.516 134 R HA -0.178 4.162 4.340 -0.000 0.000 0.271 134 R C 0.489 176.793 176.300 0.008 0.000 1.098 134 R CA 0.838 56.941 56.100 0.005 0.000 0.732 134 R CB -2.597 27.704 30.300 0.001 0.000 1.152 134 R HN 0.664 nan 8.270 nan 0.000 0.455 135 V N 1.414 121.333 119.914 0.008 0.000 2.614 135 V HA 0.038 4.158 4.120 -0.000 0.000 0.291 135 V C 1.342 177.451 176.094 0.025 0.000 1.049 135 V CA 0.238 62.544 62.300 0.009 0.000 1.038 135 V CB 1.640 33.466 31.823 0.006 0.000 0.980 135 V HN 0.174 nan 8.190 nan 0.000 0.481 136 T N 8.244 122.811 114.554 0.023 0.000 2.829 136 T HA 0.146 4.496 4.350 -0.000 0.000 0.293 136 T C -2.200 172.525 174.700 0.041 0.000 0.970 136 T CA -0.383 61.736 62.100 0.032 0.000 1.168 136 T CB 0.498 69.380 68.868 0.023 0.000 0.911 136 T HN 0.514 nan 8.240 nan 0.000 0.535 137 P HA 0.149 nan 4.420 nan 0.000 0.268 137 P C 1.156 178.492 177.300 0.061 0.000 1.208 137 P CA -0.335 62.803 63.100 0.064 0.000 0.777 137 P CB 0.563 32.311 31.700 0.080 0.000 0.875 138 I N 1.624 122.230 120.570 0.060 0.000 2.286 138 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 138 I C 1.784 177.943 176.117 0.070 0.000 1.115 138 I CA 1.401 62.733 61.300 0.052 0.000 1.392 138 I CB -0.155 37.870 38.000 0.041 0.000 1.065 138 I HN 0.285 nan 8.210 nan 0.000 0.418 139 F N 1.599 121.521 119.950 -0.048 0.000 2.234 139 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 139 F C 1.862 177.665 175.800 0.004 0.000 1.087 139 F CA 1.769 59.742 58.000 -0.045 0.000 1.340 139 F CB -0.109 38.831 39.000 -0.099 0.000 1.031 139 F HN 0.158 nan 8.300 nan 0.000 0.500 140 D N -0.241 120.179 120.400 0.034 0.000 2.144 140 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 140 D C 1.708 177.957 176.300 -0.084 0.000 0.978 140 D CA 1.341 55.327 54.000 -0.024 0.000 0.833 140 D CB -0.556 40.269 40.800 0.043 0.000 0.961 140 D HN 0.400 nan 8.370 nan 0.000 0.470 141 N N -0.249 118.415 118.700 -0.059 0.000 2.309 141 N HA -0.002 4.738 4.740 -0.000 0.000 0.182 141 N C 1.621 177.071 175.510 -0.100 0.000 1.018 141 N CA 0.288 53.305 53.050 -0.056 0.000 0.876 141 N CB 0.192 38.666 38.487 -0.021 0.000 0.972 141 N HN 0.141 nan 8.380 nan 0.000 0.434 142 I N 0.676 121.140 120.570 -0.176 0.000 2.333 142 I HA -0.163 4.007 4.170 -0.000 0.000 0.246 142 I C 1.897 177.854 176.117 -0.267 0.000 1.106 142 I CA 0.746 61.917 61.300 -0.215 0.000 1.411 142 I CB -0.092 37.744 38.000 -0.273 0.000 1.082 142 I HN 0.122 nan 8.210 nan 0.000 0.420 143 I N 0.411 120.748 120.570 -0.389 0.000 2.208 143 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 143 I C 2.513 178.548 176.117 -0.137 0.000 1.097 143 I CA 1.318 62.445 61.300 -0.289 0.000 1.363 143 I CB -0.341 37.506 38.000 -0.255 0.000 1.051 143 I HN 0.151 nan 8.210 nan 0.000 0.413 144 S N 0.154 115.791 115.700 -0.106 0.000 2.440 144 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 144 S C 1.828 176.399 174.600 -0.048 0.000 1.010 144 S CA 1.096 59.261 58.200 -0.057 0.000 0.972 144 S CB -0.272 62.903 63.200 -0.041 0.000 0.774 144 S HN 0.514 nan 8.310 nan 0.000 0.501 145 Q N 0.130 119.893 119.800 -0.062 0.000 2.297 145 Q HA 0.077 4.417 4.340 -0.000 0.000 0.204 145 Q C 1.325 177.305 176.000 -0.034 0.000 0.962 145 Q CA 0.466 56.243 55.803 -0.043 0.000 0.879 145 Q CB -0.210 28.501 28.738 -0.046 0.000 0.947 145 Q HN 0.620 nan 8.270 nan 0.000 0.462 146 G N 1.155 109.931 108.800 -0.042 0.000 2.295 146 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.287 146 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.287 146 G C 0.573 175.462 174.900 -0.017 0.000 1.055 146 G CA 0.463 45.548 45.100 -0.026 0.000 0.922 146 G HN 0.418 nan 8.290 nan 0.000 0.503 147 V N -3.529 116.372 119.914 -0.023 0.000 3.484 147 V HA 0.517 4.637 4.120 -0.000 0.000 0.252 147 V C 1.360 177.455 176.094 0.002 0.000 1.282 147 V CA 0.227 62.522 62.300 -0.008 0.000 1.104 147 V CB -0.008 31.810 31.823 -0.009 0.000 0.868 147 V HN 0.327 nan 8.190 nan 0.000 0.457 148 L N 1.608 122.829 121.223 -0.004 0.000 2.410 148 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 148 L C 1.525 178.420 176.870 0.041 0.000 1.152 148 L CA -0.193 54.664 54.840 0.028 0.000 0.855 148 L CB 0.833 42.912 42.059 0.032 0.000 1.129 148 L HN 0.099 nan 8.230 nan 0.000 0.463 149 K N 1.453 121.886 120.400 0.054 0.000 2.288 149 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 149 K C -0.166 176.471 176.600 0.061 0.000 1.048 149 K CA 1.043 57.361 56.287 0.051 0.000 0.956 149 K CB 0.227 32.757 32.500 0.050 0.000 0.746 149 K HN 0.539 nan 8.250 nan 0.000 0.461 150 E N -0.693 119.561 120.200 0.089 0.000 2.331 150 E HA 0.082 4.432 4.350 -0.000 0.000 0.275 150 E C -1.379 175.321 176.600 0.167 0.000 0.895 150 E CA -0.482 55.978 56.400 0.102 0.000 0.753 150 E CB 1.655 31.408 29.700 0.090 0.000 1.216 150 E HN -0.121 nan 8.360 nan 0.000 0.434 151 D N 1.926 122.426 120.400 0.167 0.000 2.885 151 D HA 0.119 4.759 4.640 -0.000 0.000 0.234 151 D C -0.838 175.665 176.300 0.338 0.000 1.129 151 D CA 0.336 54.499 54.000 0.271 0.000 0.991 151 D CB 0.010 40.928 40.800 0.195 0.000 1.137 151 D HN 0.219 nan 8.370 nan 0.000 0.459 152 V N -1.494 118.627 119.914 0.344 0.000 3.147 152 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 152 V C -1.247 174.942 176.094 0.159 0.000 1.209 152 V CA -1.185 61.189 62.300 0.123 0.000 1.023 152 V CB 1.751 33.564 31.823 -0.016 0.000 1.059 152 V HN 0.012 nan 8.190 nan 0.000 0.435 153 F N -0.001 119.869 119.950 -0.133 0.000 2.599 153 F HA 0.955 5.482 4.527 0.000 0.000 0.311 153 F C -0.368 175.411 175.800 -0.034 0.000 1.076 153 F CA -0.853 57.058 58.000 -0.148 0.000 0.937 153 F CB 1.679 40.444 39.000 -0.392 0.000 1.282 153 F HN 0.556 nan 8.300 nan 0.000 0.460 154 S N 1.310 117.088 115.700 0.130 0.000 2.542 154 S HA 0.743 5.213 4.470 -0.000 0.000 0.293 154 S C -1.671 172.875 174.600 -0.091 0.000 1.089 154 S CA -0.506 57.714 58.200 0.034 0.000 0.961 154 S CB 1.405 64.672 63.200 0.112 0.000 1.062 154 S HN 0.481 nan 8.310 nan 0.000 0.483 155 F N 2.352 122.073 119.950 -0.381 0.000 2.482 155 F HA 0.499 5.026 4.527 -0.000 0.000 0.331 155 F C -0.632 174.791 175.800 -0.628 0.000 1.115 155 F CA -0.736 57.004 58.000 -0.433 0.000 0.955 155 F CB 1.365 40.109 39.000 -0.427 0.000 1.136 155 F HN 0.580 nan 8.300 nan 0.000 0.452 156 Y N 4.639 124.716 120.300 -0.371 0.000 2.326 156 Y HA 0.467 5.017 4.550 0.000 0.000 0.329 156 Y C -1.935 173.946 175.900 -0.031 0.000 0.973 156 Y CA -1.592 56.385 58.100 -0.205 0.000 1.162 156 Y CB 0.762 39.196 38.460 -0.044 0.000 1.147 156 Y HN 0.566 nan 8.280 nan 0.000 0.456 157 Y N 6.316 126.173 120.300 -0.738 0.000 2.328 157 Y HA 0.272 4.822 4.550 0.000 0.000 0.333 157 Y C 0.308 175.728 175.900 -0.801 0.000 0.958 157 Y CA -1.053 56.550 58.100 -0.828 0.000 1.167 157 Y CB 1.374 39.275 38.460 -0.932 0.000 1.151 157 Y HN 0.681 nan 8.280 nan 0.000 0.470 158 N N 2.701 121.088 118.700 -0.522 0.000 2.445 158 N HA 0.262 5.002 4.740 -0.000 0.000 0.264 158 N C -0.504 175.014 175.510 0.012 0.000 1.227 158 N CA -0.659 52.228 53.050 -0.272 0.000 0.963 158 N CB 0.851 39.270 38.487 -0.112 0.000 1.188 158 N HN 0.604 nan 8.380 nan 0.000 0.491 159 R N 0.897 121.410 120.500 0.022 0.000 2.615 159 R HA 0.063 4.403 4.340 -0.000 0.000 0.270 159 R C -0.291 176.021 176.300 0.020 0.000 1.081 159 R CA -0.584 55.532 56.100 0.026 0.000 1.154 159 R CB 0.335 30.639 30.300 0.008 0.000 1.063 159 R HN 0.589 nan 8.270 nan 0.000 0.519 160 D N -0.133 120.265 120.400 -0.003 0.000 2.346 160 D HA 0.068 4.708 4.640 -0.000 0.000 0.236 160 D C 0.120 176.419 176.300 -0.003 0.000 1.259 160 D CA 0.730 54.716 54.000 -0.023 0.000 0.898 160 D CB 0.944 41.727 40.800 -0.029 0.000 1.178 160 D HN 0.372 nan 8.370 nan 0.000 0.457 161 S N -0.472 115.226 115.700 -0.002 0.000 3.178 161 S HA 0.524 4.994 4.470 -0.000 0.000 0.300 161 S C -0.928 173.680 174.600 0.014 0.000 1.242 161 S CA 1.208 59.415 58.200 0.012 0.000 1.291 161 S CB -0.612 62.603 63.200 0.024 0.000 1.484 161 S HN 1.088 nan 8.310 nan 0.000 0.468 166 G N 1.298 110.120 108.800 0.036 0.000 2.432 166 G HA2 0.436 4.396 3.960 -0.000 0.000 0.219 166 G HA3 0.436 4.396 3.960 -0.000 0.000 0.219 166 G C 0.575 175.510 174.900 0.060 0.000 1.135 166 G CA 0.919 46.027 45.100 0.012 0.000 0.767 166 G HN 1.422 nan 8.290 nan 0.000 0.550 167 G N -2.099 106.739 108.800 0.064 0.000 2.320 167 G HA2 0.502 4.462 3.960 -0.000 0.000 0.296 167 G HA3 0.502 4.462 3.960 -0.000 0.000 0.296 167 G C -1.984 172.989 174.900 0.123 0.000 1.306 167 G CA -0.171 44.950 45.100 0.036 0.000 0.836 167 G HN 0.458 nan 8.290 nan 0.000 0.517 168 Q N -0.662 119.213 119.800 0.125 0.000 2.403 168 Q HA 0.562 4.902 4.340 -0.000 0.000 0.267 168 Q C -1.928 173.996 176.000 -0.127 0.000 0.991 168 Q CA -0.707 55.127 55.803 0.053 0.000 0.906 168 Q CB 2.175 31.020 28.738 0.178 0.000 1.422 168 Q HN 0.596 nan 8.270 nan 0.000 0.400 169 I N 3.160 123.547 120.570 -0.305 0.000 2.433 169 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 169 I C -0.679 175.272 176.117 -0.276 0.000 1.001 169 I CA -1.053 59.921 61.300 -0.544 0.000 1.119 169 I CB 2.073 39.477 38.000 -0.994 0.000 1.289 169 I HN 0.349 nan 8.210 nan 0.000 0.438 170 V N 6.722 126.554 119.914 -0.137 0.000 2.384 170 V HA 0.378 4.498 4.120 -0.000 0.000 0.287 170 V C -0.176 175.945 176.094 0.046 0.000 1.020 170 V CA -0.711 61.591 62.300 0.004 0.000 0.850 170 V CB 1.699 33.597 31.823 0.125 0.000 0.987 170 V HN 0.374 nan 8.190 nan 0.000 0.436 171 L N 4.204 125.469 121.223 0.069 0.000 2.275 171 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 171 L C 1.160 178.160 176.870 0.217 0.000 1.046 171 L CA 0.603 55.565 54.840 0.202 0.000 0.805 171 L CB 0.254 42.433 42.059 0.200 0.000 1.193 171 L HN 0.992 nan 8.230 nan 0.000 0.426 172 G N 2.138 111.113 108.800 0.292 0.000 2.159 172 G HA2 0.024 3.984 3.960 -0.000 0.000 0.227 172 G HA3 0.024 3.984 3.960 -0.000 0.000 0.227 172 G C 0.373 175.366 174.900 0.155 0.000 0.986 172 G CA 0.256 45.484 45.100 0.213 0.000 0.651 172 G HN 1.286 nan 8.290 nan 0.000 0.523 173 G N -1.800 107.091 108.800 0.151 0.000 2.367 173 G HA2 0.649 4.609 3.960 -0.000 0.000 0.272 173 G HA3 0.649 4.609 3.960 -0.000 0.000 0.272 173 G C -0.848 174.148 174.900 0.160 0.000 1.271 173 G CA 0.658 45.836 45.100 0.129 0.000 0.893 173 G HN 1.264 nan 8.290 nan 0.000 0.485 174 S N -0.436 115.393 115.700 0.216 0.000 2.599 174 S HA 0.637 5.107 4.470 -0.000 0.000 0.287 174 S C -1.758 173.049 174.600 0.345 0.000 1.105 174 S CA -0.506 57.910 58.200 0.360 0.000 0.899 174 S CB 2.071 65.512 63.200 0.402 0.000 1.100 174 S HN 0.691 nan 8.310 nan 0.000 0.482 175 D N 1.451 122.087 120.400 0.393 0.000 2.454 175 D HA 0.414 5.054 4.640 -0.000 0.000 0.225 175 D C -1.937 174.385 176.300 0.037 0.000 1.081 175 D CA -2.291 51.829 54.000 0.201 0.000 0.864 175 D CB 1.399 42.337 40.800 0.230 0.000 1.040 175 D HN 0.010 nan 8.370 nan 0.000 0.517 176 P HA -0.167 nan 4.420 nan 0.000 0.220 176 P C 1.050 177.966 177.300 -0.641 0.000 1.144 176 P CA 0.926 63.654 63.100 -0.620 0.000 0.800 176 P CB 0.333 31.820 31.700 -0.356 0.000 0.772 177 Q N -1.349 118.182 119.800 -0.449 0.000 2.369 177 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 177 Q C 0.925 176.543 176.000 -0.636 0.000 0.963 177 Q CA 1.391 56.884 55.803 -0.517 0.000 0.894 177 Q CB -0.492 27.924 28.738 -0.536 0.000 0.965 177 Q HN 0.417 nan 8.270 nan 0.000 0.475 178 H N -1.507 117.349 119.070 -0.356 0.000 2.592 178 H HA 0.210 4.766 4.556 0.000 0.000 0.279 178 H C -1.198 173.984 175.328 -0.243 0.000 1.089 178 H CA -0.289 55.529 56.048 -0.383 0.000 1.150 178 H CB 0.485 29.957 29.762 -0.484 0.000 1.575 178 H HN 0.207 nan 8.280 nan 0.000 0.547 179 Y N -1.133 118.944 120.300 -0.371 0.000 2.609 179 Y HA 0.491 5.041 4.550 -0.000 0.000 0.336 179 Y C -1.486 174.244 175.900 -0.283 0.000 1.129 179 Y CA -1.542 56.355 58.100 -0.339 0.000 1.040 179 Y CB 1.249 39.342 38.460 -0.613 0.000 1.310 179 Y HN 0.061 nan 8.280 nan 0.000 0.460 180 E N 1.031 121.168 120.200 -0.105 0.000 2.433 180 E HA 0.705 5.055 4.350 -0.000 0.000 0.273 180 E C -0.060 176.520 176.600 -0.033 0.000 0.950 180 E CA -1.140 55.166 56.400 -0.156 0.000 0.796 180 E CB 2.313 31.944 29.700 -0.115 0.000 1.330 180 E HN 1.570 nan 8.360 nan 0.000 0.455 181 G N 1.117 109.890 108.800 -0.045 0.000 2.750 181 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 181 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 181 G C -0.897 174.008 174.900 0.008 0.000 1.367 181 G CA -0.090 45.015 45.100 0.009 0.000 0.871 181 G HN 0.942 nan 8.290 nan 0.000 0.560 182 N N -1.211 117.497 118.700 0.014 0.000 2.432 182 N HA 0.734 5.474 4.740 -0.000 0.000 0.292 182 N C -0.255 175.158 175.510 -0.163 0.000 1.193 182 N CA -1.055 51.960 53.050 -0.059 0.000 0.878 182 N CB 0.764 39.229 38.487 -0.037 0.000 1.252 182 N HN 0.496 nan 8.380 nan 0.000 0.520 183 F N -0.427 119.427 119.950 -0.159 0.000 2.490 183 F HA 0.182 4.709 4.527 -0.000 0.000 0.336 183 F C 0.513 175.976 175.800 -0.562 0.000 1.178 183 F CA 0.601 58.387 58.000 -0.358 0.000 1.301 183 F CB 0.430 39.031 39.000 -0.666 0.000 1.175 183 F HN 0.399 nan 8.300 nan 0.000 0.593 184 H N 0.147 119.151 119.070 -0.111 0.000 2.840 184 H HA 0.347 4.903 4.556 -0.000 0.000 0.340 184 H C -1.384 173.836 175.328 -0.180 0.000 1.004 184 H CA -0.673 55.364 56.048 -0.018 0.000 1.288 184 H CB 0.892 30.735 29.762 0.134 0.000 1.607 184 H HN 0.334 nan 8.280 nan 0.000 0.522 185 Y N 2.259 122.633 120.300 0.123 0.000 2.419 185 Y HA 0.517 5.067 4.550 0.000 0.000 0.328 185 Y C -0.299 175.621 175.900 0.034 0.000 1.162 185 Y CA -0.975 57.127 58.100 0.004 0.000 1.174 185 Y CB 0.992 39.419 38.460 -0.055 0.000 1.228 185 Y HN 0.395 nan 8.280 nan 0.000 0.473 186 I N 2.178 122.826 120.570 0.131 0.000 2.478 186 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 186 I C -0.806 175.355 176.117 0.073 0.000 1.042 186 I CA -0.835 60.523 61.300 0.098 0.000 1.067 186 I CB 1.359 39.405 38.000 0.077 0.000 1.233 186 I HN 0.532 nan 8.210 nan 0.000 0.431 187 N N 5.087 123.826 118.700 0.066 0.000 2.508 187 N HA 0.398 5.138 4.740 -0.000 0.000 0.264 187 N C -0.605 174.928 175.510 0.039 0.000 1.216 187 N CA -0.287 52.790 53.050 0.045 0.000 0.943 187 N CB 0.527 39.030 38.487 0.026 0.000 1.113 187 N HN 0.434 nan 8.380 nan 0.000 0.447 188 L N 2.019 123.261 121.223 0.031 0.000 2.456 188 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 188 L C 1.308 178.162 176.870 -0.027 0.000 1.189 188 L CA -0.074 54.771 54.840 0.008 0.000 0.846 188 L CB 0.382 42.411 42.059 -0.050 0.000 1.111 188 L HN 0.588 nan 8.230 nan 0.000 0.475 189 I N 1.427 121.983 120.570 -0.023 0.000 3.334 189 I HA -0.077 4.093 4.170 -0.000 0.000 0.282 189 I C 0.363 176.440 176.117 -0.066 0.000 1.313 189 I CA 0.638 61.921 61.300 -0.029 0.000 1.396 189 I CB -0.415 37.579 38.000 -0.011 0.000 1.054 189 I HN 0.574 nan 8.210 nan 0.000 0.495 190 K N -0.387 119.943 120.400 -0.116 0.000 2.880 190 K HA 0.095 4.415 4.320 -0.000 0.000 0.302 190 K C -0.751 175.658 176.600 -0.319 0.000 1.135 190 K CA -0.295 55.889 56.287 -0.172 0.000 0.917 190 K CB 0.439 32.850 32.500 -0.148 0.000 1.387 190 K HN -0.178 nan 8.250 nan 0.000 0.380 191 T N 1.000 115.337 114.554 -0.361 0.000 2.899 191 T HA 0.517 4.867 4.350 -0.000 0.000 0.295 191 T C 1.039 175.249 174.700 -0.818 0.000 1.033 191 T CA 1.717 63.437 62.100 -0.632 0.000 1.084 191 T CB 0.311 68.954 68.868 -0.375 0.000 0.979 191 T HN 1.380 nan 8.240 nan 0.000 0.532 192 G N 1.630 109.436 108.800 -1.657 0.000 2.179 192 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.220 192 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.220 192 G C -0.153 174.330 174.900 -0.695 0.000 0.990 192 G CA 0.014 44.515 45.100 -0.999 0.000 0.646 192 G HN 1.116 nan 8.290 nan 0.000 0.517 193 V N -1.051 118.339 119.914 -0.874 0.000 2.817 193 V HA 0.472 4.592 4.120 -0.000 0.000 0.303 193 V C -0.469 175.541 176.094 -0.140 0.000 1.151 193 V CA -0.934 61.216 62.300 -0.250 0.000 0.929 193 V CB 1.519 33.269 31.823 -0.121 0.000 1.030 193 V HN 0.318 nan 8.190 nan 0.000 0.427 194 W N 3.297 124.770 121.300 0.289 0.000 1.395 194 W HA 0.464 5.124 4.660 -0.000 0.000 0.451 194 W C 0.595 177.207 176.519 0.155 0.000 0.619 194 W CA 0.085 57.605 57.345 0.291 0.000 2.212 194 W CB 0.281 29.939 29.460 0.330 0.000 1.537 194 W HN 0.576 nan 8.180 nan 0.000 0.275 195 Q N 2.607 122.542 119.800 0.225 0.000 2.353 195 Q HA 0.609 4.949 4.340 -0.000 0.000 0.268 195 Q C -0.402 175.655 176.000 0.095 0.000 1.045 195 Q CA -0.766 55.123 55.803 0.143 0.000 0.811 195 Q CB 1.700 30.488 28.738 0.084 0.000 1.305 195 Q HN 0.437 nan 8.270 nan 0.000 0.447 196 I N -0.693 119.927 120.570 0.084 0.000 3.002 196 I HA 0.574 4.744 4.170 -0.000 0.000 0.310 196 I C -0.828 175.315 176.117 0.042 0.000 1.087 196 I CA -1.313 60.021 61.300 0.057 0.000 1.017 196 I CB 1.994 40.030 38.000 0.059 0.000 1.226 196 I HN 0.497 nan 8.210 nan 0.000 0.443 197 Q N 2.923 122.745 119.800 0.036 0.000 2.327 197 Q HA 0.433 4.773 4.340 -0.000 0.000 0.254 197 Q C -1.021 174.991 176.000 0.020 0.000 0.952 197 Q CA 0.155 55.976 55.803 0.030 0.000 0.884 197 Q CB 1.219 29.975 28.738 0.030 0.000 1.224 197 Q HN 0.758 nan 8.270 nan 0.000 0.422 198 M N 3.859 123.460 119.600 0.001 0.000 2.243 198 M HA 0.342 4.822 4.480 -0.000 0.000 0.324 198 M C -0.436 175.836 176.300 -0.047 0.000 1.031 198 M CA -0.181 55.096 55.300 -0.038 0.000 0.949 198 M CB 1.143 33.675 32.600 -0.114 0.000 1.615 198 M HN 0.657 nan 8.290 nan 0.000 0.430 199 K N 2.625 123.011 120.400 -0.022 0.000 2.487 199 K HA 0.365 4.685 4.320 -0.000 0.000 0.192 199 K C 0.265 176.758 176.600 -0.177 0.000 1.027 199 K CA 0.290 56.562 56.287 -0.026 0.000 1.054 199 K CB 0.400 32.942 32.500 0.070 0.000 0.824 199 K HN 0.876 nan 8.250 nan 0.000 0.510 200 G N -0.404 108.149 108.800 -0.412 0.000 2.358 200 G HA2 0.225 4.185 3.960 -0.000 0.000 0.303 200 G HA3 0.225 4.185 3.960 -0.000 0.000 0.303 200 G C -1.910 172.375 174.900 -1.026 0.000 1.537 200 G CA -0.976 43.648 45.100 -0.793 0.000 0.928 200 G HN -0.138 nan 8.290 nan 0.000 0.656 201 V N 1.114 120.587 119.914 -0.735 0.000 2.525 201 V HA 0.750 4.870 4.120 -0.000 0.000 0.299 201 V C 0.179 176.059 176.094 -0.356 0.000 1.034 201 V CA -0.311 61.619 62.300 -0.616 0.000 0.863 201 V CB 1.599 32.990 31.823 -0.719 0.000 0.999 201 V HN 1.425 nan 8.190 nan 0.000 0.423 202 S N 3.975 119.546 115.700 -0.214 0.000 2.482 202 S HA 0.839 5.309 4.470 -0.000 0.000 0.303 202 S C -0.884 173.633 174.600 -0.139 0.000 1.091 202 S CA -0.768 57.381 58.200 -0.085 0.000 1.057 202 S CB 1.979 65.220 63.200 0.069 0.000 1.031 202 S HN 0.407 nan 8.310 nan 0.000 0.485 203 V N 3.171 123.033 119.914 -0.087 0.000 2.350 203 V HA 0.751 4.871 4.120 -0.000 0.000 0.285 203 V C 1.081 177.163 176.094 -0.021 0.000 1.014 203 V CA 0.545 62.807 62.300 -0.064 0.000 0.831 203 V CB 0.163 31.953 31.823 -0.054 0.000 1.000 203 V HN 1.565 nan 8.190 nan 0.000 0.433 204 G N 5.175 113.973 108.800 -0.003 0.000 2.569 204 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.259 204 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.259 204 G C 0.224 175.123 174.900 -0.001 0.000 1.263 204 G CA -0.018 45.087 45.100 0.009 0.000 0.928 204 G HN 0.809 nan 8.290 nan 0.000 0.572 205 S N 1.396 117.096 115.700 0.001 0.000 3.363 205 S HA 0.593 5.063 4.470 -0.000 0.000 0.267 205 S C 0.149 174.749 174.600 -0.000 0.000 1.288 205 S CA 0.701 58.900 58.200 -0.002 0.000 0.948 205 S CB -0.115 63.084 63.200 -0.002 0.000 1.397 205 S HN 1.966 nan 8.310 nan 0.000 0.493 206 S N 0.246 115.946 115.700 0.000 0.000 2.243 206 S HA 0.039 4.509 4.470 -0.000 0.000 0.296 206 S C -0.508 174.092 174.600 0.000 0.000 0.803 206 S CA -0.876 57.326 58.200 0.002 0.000 0.898 206 S CB -0.339 62.862 63.200 0.001 0.000 1.230 206 S HN 0.183 nan 8.310 nan 0.000 0.420 207 T N 4.321 118.883 114.554 0.014 0.000 4.578 207 T HA 0.163 4.513 4.350 -0.000 0.000 0.236 207 T C 1.377 176.064 174.700 -0.022 0.000 1.038 207 T CA 0.000 62.103 62.100 0.004 0.000 1.067 207 T CB -1.095 67.802 68.868 0.047 0.000 1.390 207 T HN 0.775 nan 8.240 nan 0.000 1.076 208 L N -0.009 121.200 121.223 -0.023 0.000 2.610 208 L HA 0.468 4.808 4.340 -0.000 0.000 0.232 208 L C 0.109 176.977 176.870 -0.003 0.000 1.149 208 L CA 0.677 55.511 54.840 -0.010 0.000 0.872 208 L CB -0.708 41.350 42.059 -0.002 0.000 0.992 208 L HN 0.289 nan 8.230 nan 0.000 0.447 209 L N -1.693 119.513 121.223 -0.030 0.000 2.415 209 L HA 0.347 4.687 4.340 -0.000 0.000 0.256 209 L C 0.486 177.329 176.870 -0.046 0.000 1.010 209 L CA -1.055 53.792 54.840 0.012 0.000 0.826 209 L CB 1.945 44.054 42.059 0.083 0.000 1.405 209 L HN 0.031 nan 8.230 nan 0.000 0.410 210 c N 1.246 119.877 118.600 0.051 0.000 4.274 210 c HA -0.163 4.407 4.570 -0.000 0.000 0.297 210 c C 0.814 174.872 174.090 -0.054 0.000 1.446 210 c CA 0.101 56.439 56.329 0.016 0.000 2.016 210 c CB -2.383 40.065 42.510 -0.103 0.000 1.273 210 c HN 0.890 nan 8.230 nan 0.000 0.782 211 E N 0.857 121.039 120.200 -0.031 0.000 2.404 211 E HA 0.388 4.738 4.350 -0.000 0.000 0.261 211 E C 0.992 177.587 176.600 -0.009 0.000 1.074 211 E CA 0.857 57.238 56.400 -0.031 0.000 0.917 211 E CB 0.175 29.869 29.700 -0.011 0.000 0.965 211 E HN 0.497 nan 8.360 nan 0.000 0.433 212 D N -0.289 120.107 120.400 -0.006 0.000 2.792 212 D HA -0.165 4.475 4.640 -0.000 0.000 0.192 212 D C 0.465 176.770 176.300 0.007 0.000 1.007 212 D CA 1.803 55.806 54.000 0.006 0.000 1.020 212 D CB -1.520 39.288 40.800 0.013 0.000 1.089 212 D HN 0.856 nan 8.370 nan 0.000 0.438 213 G N -0.805 107.992 108.800 -0.006 0.000 2.662 213 G HA2 0.327 4.287 3.960 -0.000 0.000 0.686 213 G HA3 0.327 4.287 3.960 -0.000 0.000 0.686 213 G C 0.039 174.957 174.900 0.030 0.000 1.271 213 G CA -0.092 45.007 45.100 -0.001 0.000 0.816 213 G HN 1.430 nan 8.290 nan 0.000 0.608 214 c N -1.420 117.203 118.600 0.040 0.000 3.253 214 c HA 0.817 5.387 4.570 -0.000 0.000 0.362 214 c C -0.939 173.211 174.090 0.100 0.000 1.487 214 c CA -1.235 55.158 56.329 0.107 0.000 1.179 214 c CB 0.703 43.343 42.510 0.218 0.000 1.660 214 c HN 1.352 nan 8.230 nan 0.000 0.438 215 L N 1.693 123.014 121.223 0.163 0.000 2.334 215 L HA 0.811 5.151 4.340 -0.000 0.000 0.275 215 L C 0.482 177.455 176.870 0.171 0.000 1.036 215 L CA -0.114 54.805 54.840 0.131 0.000 0.807 215 L CB 1.473 43.597 42.059 0.108 0.000 1.231 215 L HN 1.215 nan 8.230 nan 0.000 0.438 216 A N 3.588 126.466 122.820 0.097 0.000 2.411 216 A HA 0.539 4.859 4.320 -0.000 0.000 0.285 216 A C -1.071 176.557 177.584 0.074 0.000 1.129 216 A CA -0.417 51.663 52.037 0.071 0.000 0.736 216 A CB 0.664 19.627 19.000 -0.061 0.000 1.186 216 A HN 0.644 nan 8.150 nan 0.000 0.445 217 L N 3.667 124.953 121.223 0.104 0.000 2.290 217 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 217 L C -0.683 176.253 176.870 0.111 0.000 1.078 217 L CA -0.520 54.399 54.840 0.133 0.000 0.815 217 L CB 1.350 43.492 42.059 0.137 0.000 1.162 217 L HN 0.461 nan 8.230 nan 0.000 0.435 218 V N 4.039 124.056 119.914 0.172 0.000 2.320 218 V HA 0.156 4.276 4.120 -0.000 0.000 0.265 218 V C -0.210 175.990 176.094 0.177 0.000 1.048 218 V CA -0.439 61.956 62.300 0.159 0.000 0.865 218 V CB 0.937 32.889 31.823 0.216 0.000 1.043 218 V HN 0.583 nan 8.190 nan 0.000 0.474 219 D N 3.564 124.019 120.400 0.091 0.000 2.460 219 D HA 0.197 4.837 4.640 -0.000 0.000 0.232 219 D C 1.426 177.713 176.300 -0.023 0.000 1.079 219 D CA -0.151 53.875 54.000 0.043 0.000 0.864 219 D CB 1.829 42.682 40.800 0.089 0.000 1.048 219 D HN 0.601 nan 8.370 nan 0.000 0.523 220 T N -0.162 114.275 114.554 -0.195 0.000 3.007 220 T HA 0.003 4.353 4.350 -0.000 0.000 0.270 220 T C 1.641 176.359 174.700 0.030 0.000 1.107 220 T CA 0.664 62.617 62.100 -0.246 0.000 1.118 220 T CB 0.082 68.377 68.868 -0.955 0.000 0.889 220 T HN 0.302 nan 8.240 nan 0.000 0.506 221 G N 0.501 109.300 108.800 -0.002 0.000 3.042 221 G HA2 0.526 4.486 3.960 -0.000 0.000 0.212 221 G HA3 0.526 4.486 3.960 -0.000 0.000 0.212 221 G C 0.440 175.356 174.900 0.026 0.000 1.166 221 G CA 0.024 45.130 45.100 0.010 0.000 0.767 221 G HN 0.805 nan 8.290 nan 0.000 0.546 222 A N 0.140 122.994 122.820 0.057 0.000 2.290 222 A HA 0.642 4.962 4.320 -0.000 0.000 0.310 222 A C 1.298 178.881 177.584 -0.002 0.000 1.202 222 A CA -0.146 51.928 52.037 0.061 0.000 0.837 222 A CB 1.147 20.213 19.000 0.111 0.000 1.139 222 A HN 0.083 nan 8.150 nan 0.000 0.509 223 S N 0.865 116.463 115.700 -0.170 0.000 2.406 223 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 223 S C 0.194 174.472 174.600 -0.537 0.000 1.020 223 S CA 1.296 59.214 58.200 -0.470 0.000 0.965 223 S CB -0.340 62.265 63.200 -0.992 0.000 0.798 223 S HN 0.735 nan 8.310 nan 0.000 0.488 224 Y N -0.687 119.696 120.300 0.138 0.000 2.914 224 Y HA 0.612 5.162 4.550 -0.000 0.000 0.315 224 Y C -0.028 175.949 175.900 0.127 0.000 1.345 224 Y CA -1.448 56.714 58.100 0.103 0.000 1.121 224 Y CB 0.568 38.988 38.460 -0.067 0.000 1.363 224 Y HN -0.132 nan 8.280 nan 0.000 0.566 225 I N 1.584 122.349 120.570 0.326 0.000 2.359 225 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 225 I C -0.492 175.815 176.117 0.316 0.000 0.987 225 I CA -0.256 61.193 61.300 0.249 0.000 1.225 225 I CB 1.341 39.471 38.000 0.215 0.000 1.366 225 I HN 0.672 nan 8.210 nan 0.000 0.466 226 S N 4.184 120.065 115.700 0.302 0.000 2.599 226 S HA 0.943 5.413 4.470 -0.000 0.000 0.294 226 S C -0.514 174.123 174.600 0.061 0.000 1.094 226 S CA -0.702 57.645 58.200 0.244 0.000 0.931 226 S CB 2.336 65.683 63.200 0.246 0.000 1.093 226 S HN 0.804 nan 8.310 nan 0.000 0.488 227 G N 0.487 109.115 108.800 -0.285 0.000 2.694 227 G HA2 0.609 4.569 3.960 -0.000 0.000 0.290 227 G HA3 0.609 4.569 3.960 -0.000 0.000 0.290 227 G C -0.442 174.105 174.900 -0.587 0.000 1.386 227 G CA -0.424 44.075 45.100 -1.002 0.000 0.872 227 G HN 1.380 nan 8.290 nan 0.000 0.475 228 S N -0.603 114.733 115.700 -0.608 0.000 2.569 228 S HA 0.145 4.615 4.470 -0.000 0.000 0.274 228 S C 1.504 175.966 174.600 -0.230 0.000 1.353 228 S CA 0.830 58.847 58.200 -0.304 0.000 1.023 228 S CB 0.920 63.977 63.200 -0.238 0.000 0.876 228 S HN 0.590 nan 8.310 nan 0.000 0.540 229 T N 2.858 117.338 114.554 -0.122 0.000 2.665 229 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 229 T C 2.121 176.783 174.700 -0.064 0.000 1.035 229 T CA 2.055 64.117 62.100 -0.063 0.000 1.151 229 T CB -0.762 68.091 68.868 -0.026 0.000 0.862 229 T HN 0.696 nan 8.240 nan 0.000 0.438 230 S N 1.353 117.011 115.700 -0.070 0.000 2.365 230 S HA -0.144 4.326 4.470 -0.000 0.000 0.221 230 S C 2.528 177.091 174.600 -0.062 0.000 1.037 230 S CA 1.524 59.695 58.200 -0.048 0.000 1.060 230 S CB -0.624 62.553 63.200 -0.038 0.000 0.974 230 S HN 0.491 nan 8.310 nan 0.000 0.427 231 S N 1.501 117.134 115.700 -0.113 0.000 2.365 231 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 231 S C 1.824 176.364 174.600 -0.100 0.000 1.039 231 S CA 1.218 59.359 58.200 -0.099 0.000 1.033 231 S CB -0.507 62.523 63.200 -0.282 0.000 0.887 231 S HN 0.307 nan 8.310 nan 0.000 0.447 232 I N 1.979 122.434 120.570 -0.191 0.000 2.286 232 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 232 I C 2.396 178.403 176.117 -0.183 0.000 1.115 232 I CA 1.157 62.349 61.300 -0.180 0.000 1.392 232 I CB -1.470 36.426 38.000 -0.175 0.000 1.065 232 I HN 0.358 nan 8.210 nan 0.000 0.418 233 E N 0.785 120.936 120.200 -0.083 0.000 2.077 233 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 233 E C 2.140 178.720 176.600 -0.033 0.000 0.989 233 E CA 1.100 57.487 56.400 -0.021 0.000 0.800 233 E CB -0.184 29.535 29.700 0.032 0.000 0.746 233 E HN 0.486 nan 8.360 nan 0.000 0.452 234 K N 1.094 121.479 120.400 -0.024 0.000 2.097 234 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 234 K C 2.355 178.948 176.600 -0.013 0.000 1.050 234 K CA 0.469 56.754 56.287 -0.004 0.000 0.938 234 K CB -0.066 32.443 32.500 0.015 0.000 0.718 234 K HN 0.063 nan 8.250 nan 0.000 0.442 235 L N 0.515 121.724 121.223 -0.023 0.000 2.056 235 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 235 L C 2.162 178.985 176.870 -0.079 0.000 1.078 235 L CA 1.069 55.893 54.840 -0.027 0.000 0.749 235 L CB -0.098 41.972 42.059 0.019 0.000 0.901 235 L HN 0.264 nan 8.230 nan 0.000 0.433 236 M N -0.090 119.413 119.600 -0.161 0.000 2.200 236 M HA -0.148 4.332 4.480 -0.000 0.000 0.265 236 M C 2.129 178.412 176.300 -0.028 0.000 1.066 236 M CA 1.750 56.947 55.300 -0.173 0.000 1.127 236 M CB -1.009 31.302 32.600 -0.481 0.000 1.379 236 M HN 0.451 nan 8.290 nan 0.000 0.420 237 E N 0.850 121.047 120.200 -0.006 0.000 2.110 237 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 237 E C 1.926 178.541 176.600 0.026 0.000 0.988 237 E CA 1.531 57.949 56.400 0.029 0.000 0.804 237 E CB -0.473 29.244 29.700 0.028 0.000 0.745 237 E HN 0.381 nan 8.360 nan 0.000 0.458 238 A N 1.284 124.111 122.820 0.012 0.000 2.015 238 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 238 A C 2.182 179.784 177.584 0.030 0.000 1.163 238 A CA 0.909 52.956 52.037 0.017 0.000 0.646 238 A CB -0.448 18.556 19.000 0.006 0.000 0.806 238 A HN 0.310 nan 8.150 nan 0.000 0.448 239 L N -1.372 119.870 121.223 0.033 0.000 2.558 239 L HA 0.179 4.519 4.340 -0.000 0.000 0.225 239 L C 1.593 178.510 176.870 0.078 0.000 1.128 239 L CA 0.497 55.377 54.840 0.067 0.000 0.868 239 L CB -0.253 41.853 42.059 0.078 0.000 1.006 239 L HN 0.558 nan 8.230 nan 0.000 0.454 240 G N 0.873 109.713 108.800 0.066 0.000 2.176 240 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.252 240 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.252 240 G C 0.267 175.223 174.900 0.094 0.000 1.024 240 G CA 0.202 45.345 45.100 0.071 0.000 0.755 240 G HN 0.492 nan 8.290 nan 0.000 0.507 241 A N -0.368 122.522 122.820 0.116 0.000 2.304 241 A HA 0.756 5.076 4.320 -0.000 0.000 0.301 241 A C 0.459 178.182 177.584 0.231 0.000 1.132 241 A CA -0.279 51.864 52.037 0.177 0.000 0.819 241 A CB 0.769 19.889 19.000 0.201 0.000 1.094 241 A HN 0.371 nan 8.150 nan 0.000 0.492 242 K N 1.481 122.002 120.400 0.201 0.000 2.182 242 K HA 0.326 4.646 4.320 -0.000 0.000 0.262 242 K C -0.412 176.202 176.600 0.024 0.000 0.957 242 K CA -0.658 55.702 56.287 0.122 0.000 0.842 242 K CB 2.041 34.571 32.500 0.050 0.000 1.099 242 K HN 0.699 nan 8.250 nan 0.000 0.438 243 K N 3.315 123.616 120.400 -0.165 0.000 2.174 243 K HA 0.237 4.557 4.320 -0.000 0.000 0.275 243 K C -0.414 175.962 176.600 -0.374 0.000 1.015 243 K CA -0.234 55.667 56.287 -0.642 0.000 0.933 243 K CB 0.858 32.962 32.500 -0.660 0.000 1.025 243 K HN 0.537 nan 8.250 nan 0.000 0.463 244 R N 2.520 122.780 120.500 -0.400 0.000 3.151 244 R HA 0.302 4.642 4.340 -0.000 0.000 0.231 244 R C 1.320 177.431 176.300 -0.315 0.000 1.511 244 R CA -0.845 55.097 56.100 -0.263 0.000 1.047 244 R CB 0.194 30.388 30.300 -0.177 0.000 1.565 244 R HN 0.537 nan 8.270 nan 0.000 0.513 245 L N 0.140 121.145 121.223 -0.363 0.000 1.970 245 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 245 L C 1.184 177.674 176.870 -0.633 0.000 1.071 245 L CA 1.937 56.415 54.840 -0.604 0.000 0.751 245 L CB -0.005 41.498 42.059 -0.927 0.000 0.889 245 L HN 0.529 nan 8.230 nan 0.000 0.432 246 F N -1.199 118.704 119.950 -0.078 0.000 2.704 246 F HA 0.119 4.646 4.527 -0.000 0.000 0.304 246 F C 0.407 176.199 175.800 -0.014 0.000 1.094 246 F CA -0.765 57.204 58.000 -0.051 0.000 1.275 246 F CB 0.373 39.364 39.000 -0.014 0.000 1.073 246 F HN 0.244 nan 8.300 nan 0.000 0.586 247 D N -2.178 118.259 120.400 0.062 0.000 2.838 247 D HA 0.202 4.842 4.640 -0.000 0.000 0.334 247 D C -1.584 174.658 176.300 -0.097 0.000 1.315 247 D CA -0.781 53.280 54.000 0.102 0.000 0.917 247 D CB 0.823 41.688 40.800 0.109 0.000 1.435 247 D HN -0.154 nan 8.370 nan 0.000 0.517 248 Y N -0.593 119.742 120.300 0.059 0.000 2.376 248 Y HA 0.537 5.087 4.550 0.000 0.000 0.340 248 Y C 0.188 176.120 175.900 0.054 0.000 0.965 248 Y CA -0.789 57.343 58.100 0.053 0.000 1.078 248 Y CB 2.228 40.728 38.460 0.067 0.000 1.193 248 Y HN 0.479 nan 8.280 nan 0.000 0.452 249 V N 1.128 121.139 119.914 0.163 0.000 3.046 249 V HA 0.912 5.032 4.120 -0.000 0.000 0.316 249 V C -1.257 174.917 176.094 0.133 0.000 1.104 249 V CA -0.959 61.415 62.300 0.123 0.000 1.006 249 V CB 1.777 33.636 31.823 0.059 0.000 1.058 249 V HN 0.522 nan 8.190 nan 0.000 0.440 250 V N 0.719 120.700 119.914 0.111 0.000 3.049 250 V HA 0.608 4.728 4.120 -0.000 0.000 0.309 250 V C -0.640 175.497 176.094 0.073 0.000 1.148 250 V CA -0.951 61.410 62.300 0.101 0.000 0.990 250 V CB 2.544 34.437 31.823 0.118 0.000 1.039 250 V HN 1.057 nan 8.190 nan 0.000 0.430 251 K N 2.349 122.786 120.400 0.063 0.000 2.447 251 K HA 0.159 4.479 4.320 -0.000 0.000 0.281 251 K C 0.879 177.511 176.600 0.053 0.000 1.031 251 K CA 0.332 56.649 56.287 0.051 0.000 1.019 251 K CB -0.054 32.475 32.500 0.048 0.000 0.918 251 K HN 0.759 nan 8.250 nan 0.000 0.476 252 c N 2.141 120.766 118.600 0.042 0.000 2.396 252 c HA -0.176 4.394 4.570 -0.000 0.000 0.277 252 c C 2.117 176.249 174.090 0.070 0.000 1.231 252 c CA 1.306 57.654 56.329 0.032 0.000 1.775 252 c CB -0.954 41.551 42.510 -0.007 0.000 2.036 252 c HN 0.957 nan 8.230 nan 0.000 0.484 253 N N 1.427 120.180 118.700 0.088 0.000 2.443 253 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 253 N C 1.128 176.697 175.510 0.097 0.000 1.037 253 N CA 1.380 54.502 53.050 0.119 0.000 0.896 253 N CB -0.575 37.965 38.487 0.089 0.000 0.959 253 N HN 0.688 nan 8.380 nan 0.000 0.442 254 E N 0.130 120.376 120.200 0.076 0.000 2.340 254 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 254 E C 2.046 178.684 176.600 0.062 0.000 0.996 254 E CA 0.345 56.784 56.400 0.065 0.000 0.869 254 E CB -0.182 29.555 29.700 0.062 0.000 0.835 254 E HN 0.441 nan 8.360 nan 0.000 0.493 255 G N 3.197 112.035 108.800 0.062 0.000 2.681 255 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 255 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 255 G C -0.763 174.141 174.900 0.006 0.000 1.210 255 G CA 1.102 46.221 45.100 0.031 0.000 0.783 255 G HN 0.238 nan 8.290 nan 0.000 0.609 256 P HA -0.076 nan 4.420 nan 0.000 0.218 256 P C 1.815 179.120 177.300 0.009 0.000 1.146 256 P CA 2.166 65.287 63.100 0.036 0.000 0.813 256 P CB -0.248 31.505 31.700 0.088 0.000 0.778 257 T N -4.786 109.781 114.554 0.022 0.000 3.145 257 T HA 0.232 4.582 4.350 -0.000 0.000 0.255 257 T C 0.558 175.278 174.700 0.034 0.000 1.039 257 T CA -0.239 61.874 62.100 0.022 0.000 0.928 257 T CB -0.745 68.138 68.868 0.025 0.000 1.029 257 T HN -0.078 nan 8.240 nan 0.000 0.554 258 L N 3.022 124.265 121.223 0.034 0.000 2.461 258 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 258 L C -1.638 175.294 176.870 0.103 0.000 1.197 258 L CA -1.992 52.899 54.840 0.086 0.000 0.836 258 L CB 0.113 42.243 42.059 0.119 0.000 1.105 258 L HN 0.093 nan 8.230 nan 0.000 0.477 259 P HA 0.081 nan 4.420 nan 0.000 0.272 259 P C -1.016 176.398 177.300 0.189 0.000 1.230 259 P CA -0.539 62.633 63.100 0.120 0.000 0.788 259 P CB 0.695 32.445 31.700 0.084 0.000 0.949 260 D N 0.452 120.931 120.400 0.131 0.000 2.361 260 D HA 0.289 4.929 4.640 -0.000 0.000 0.239 260 D C 0.242 176.608 176.300 0.110 0.000 1.200 260 D CA 0.525 54.618 54.000 0.154 0.000 0.915 260 D CB 0.232 41.082 40.800 0.084 0.000 1.170 260 D HN 0.264 nan 8.370 nan 0.000 0.444 261 I N 0.513 121.138 120.570 0.092 0.000 2.512 261 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 261 I C -0.588 175.448 176.117 -0.134 0.000 1.069 261 I CA -0.484 60.753 61.300 -0.105 0.000 1.056 261 I CB 1.794 39.677 38.000 -0.195 0.000 1.229 261 I HN 0.048 nan 8.210 nan 0.000 0.429 262 S N 5.070 120.602 115.700 -0.280 0.000 2.568 262 S HA 0.737 5.207 4.470 -0.000 0.000 0.302 262 S C -0.956 173.398 174.600 -0.409 0.000 1.082 262 S CA -0.514 57.596 58.200 -0.150 0.000 1.009 262 S CB 1.562 64.742 63.200 -0.033 0.000 1.069 262 S HN 0.300 nan 8.310 nan 0.000 0.500 263 F N 1.249 121.308 119.950 0.182 0.000 2.507 263 F HA 0.333 4.860 4.527 -0.000 0.000 0.328 263 F C 0.388 176.342 175.800 0.256 0.000 1.136 263 F CA -0.731 57.329 58.000 0.099 0.000 0.930 263 F CB 1.026 39.990 39.000 -0.060 0.000 1.166 263 F HN 0.601 nan 8.300 nan 0.000 0.436 264 H N 5.019 124.127 119.070 0.064 0.000 2.934 264 H HA 0.451 5.007 4.556 -0.000 0.000 0.273 264 H C -0.732 174.649 175.328 0.089 0.000 1.121 264 H CA -0.529 55.559 56.048 0.066 0.000 1.451 264 H CB 0.599 30.360 29.762 -0.002 0.000 1.469 264 H HN 0.425 nan 8.280 nan 0.000 0.476 265 L N 2.065 123.467 121.223 0.299 0.000 2.376 265 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 265 L C 0.885 177.904 176.870 0.249 0.000 0.987 265 L CA -0.747 54.220 54.840 0.210 0.000 0.828 265 L CB 1.938 44.041 42.059 0.074 0.000 1.249 265 L HN 0.963 nan 8.230 nan 0.000 0.409 266 G N 2.024 110.924 108.800 0.168 0.000 2.356 266 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.296 266 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.296 266 G C 0.906 175.893 174.900 0.144 0.000 1.022 266 G CA 0.778 45.972 45.100 0.156 0.000 0.961 266 G HN 1.440 nan 8.290 nan 0.000 0.510 267 G N -1.857 107.010 108.800 0.112 0.000 2.176 267 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.252 267 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.252 267 G C 0.076 174.984 174.900 0.012 0.000 1.024 267 G CA 1.132 46.269 45.100 0.062 0.000 0.755 267 G HN 1.270 nan 8.290 nan 0.000 0.507 268 K N -0.079 120.331 120.400 0.018 0.000 2.525 268 K HA 0.535 4.855 4.320 -0.000 0.000 0.254 268 K C -0.729 175.769 176.600 -0.170 0.000 0.934 268 K CA -0.729 55.462 56.287 -0.159 0.000 0.802 268 K CB 1.354 33.691 32.500 -0.271 0.000 1.295 268 K HN 0.071 nan 8.250 nan 0.000 0.433 269 E N 2.550 122.566 120.200 -0.308 0.000 2.167 269 E HA 0.173 4.523 4.350 -0.000 0.000 0.284 269 E C -0.761 175.636 176.600 -0.339 0.000 1.016 269 E CA -0.347 55.919 56.400 -0.223 0.000 0.817 269 E CB 0.698 30.254 29.700 -0.240 0.000 1.080 269 E HN 0.392 nan 8.360 nan 0.000 0.397 270 Y N 1.291 121.576 120.300 -0.025 0.000 2.434 270 Y HA 0.186 4.736 4.550 -0.000 0.000 0.341 270 Y C 0.530 176.590 175.900 0.266 0.000 0.965 270 Y CA -0.390 57.670 58.100 -0.067 0.000 1.205 270 Y CB 1.163 39.473 38.460 -0.249 0.000 1.121 270 Y HN 0.103 nan 8.280 nan 0.000 0.507 271 T N 5.272 120.033 114.554 0.344 0.000 2.829 271 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 271 T C -0.302 174.588 174.700 0.316 0.000 0.990 271 T CA -0.695 61.580 62.100 0.293 0.000 1.028 271 T CB 0.739 69.687 68.868 0.134 0.000 0.951 271 T HN 0.353 nan 8.240 nan 0.000 0.460 272 L N 2.345 123.757 121.223 0.314 0.000 2.346 272 L HA 0.511 4.851 4.340 -0.000 0.000 0.276 272 L C 0.556 177.583 176.870 0.262 0.000 1.006 272 L CA -0.880 54.130 54.840 0.282 0.000 0.817 272 L CB 2.074 44.381 42.059 0.414 0.000 1.272 272 L HN 0.593 nan 8.230 nan 0.000 0.421 273 T N -0.347 114.298 114.554 0.151 0.000 2.881 273 T HA 0.087 4.437 4.350 -0.000 0.000 0.278 273 T C 1.254 175.916 174.700 -0.063 0.000 0.982 273 T CA -0.168 61.975 62.100 0.073 0.000 0.989 273 T CB 1.610 70.478 68.868 -0.001 0.000 1.058 273 T HN 0.828 nan 8.240 nan 0.000 0.529 274 S N 0.757 116.311 115.700 -0.244 0.000 2.400 274 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 274 S C 2.253 176.525 174.600 -0.547 0.000 1.025 274 S CA 0.875 58.625 58.200 -0.751 0.000 0.993 274 S CB -0.657 62.302 63.200 -0.401 0.000 0.808 274 S HN 0.743 nan 8.310 nan 0.000 0.478 275 A N 2.112 124.779 122.820 -0.254 0.000 2.015 275 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 275 A C 1.884 179.366 177.584 -0.170 0.000 1.163 275 A CA 1.446 53.379 52.037 -0.173 0.000 0.646 275 A CB -0.529 18.415 19.000 -0.092 0.000 0.806 275 A HN 0.534 nan 8.150 nan 0.000 0.448 276 D N -1.426 118.895 120.400 -0.131 0.000 2.234 276 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 276 D C 1.328 177.637 176.300 0.015 0.000 0.962 276 D CA 1.588 55.559 54.000 -0.048 0.000 0.855 276 D CB -0.158 40.661 40.800 0.032 0.000 0.951 276 D HN 0.840 nan 8.370 nan 0.000 0.500 277 Y N -0.368 119.926 120.300 -0.010 0.000 2.481 277 Y HA 0.305 4.855 4.550 -0.000 0.000 0.247 277 Y C 0.319 176.216 175.900 -0.005 0.000 1.151 277 Y CA -0.777 57.332 58.100 0.015 0.000 1.238 277 Y CB -0.111 38.413 38.460 0.108 0.000 1.179 277 Y HN -0.225 nan 8.280 nan 0.000 0.524 278 V N -1.334 118.453 119.914 -0.213 0.000 2.483 278 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 278 V C -0.882 175.149 176.094 -0.106 0.000 1.035 278 V CA -1.114 61.144 62.300 -0.070 0.000 0.896 278 V CB 0.968 32.709 31.823 -0.138 0.000 0.986 278 V HN 0.101 nan 8.190 nan 0.000 0.447 279 F N 3.344 123.298 119.950 0.006 0.000 2.566 279 F HA 0.410 4.937 4.527 0.000 0.000 0.349 279 F C 0.882 176.650 175.800 -0.053 0.000 1.245 279 F CA 0.089 58.083 58.000 -0.011 0.000 1.169 279 F CB 0.733 39.737 39.000 0.007 0.000 1.470 279 F HN 0.656 nan 8.300 nan 0.000 0.634 280 Q N 2.658 122.457 119.800 -0.001 0.000 2.513 280 Q HA 0.084 4.424 4.340 -0.000 0.000 0.227 280 Q C 0.445 176.360 176.000 -0.141 0.000 1.257 280 Q CA 0.475 56.220 55.803 -0.097 0.000 0.915 280 Q CB 0.076 28.734 28.738 -0.134 0.000 1.507 280 Q HN 0.611 nan 8.270 nan 0.000 0.543 281 E N 0.741 120.874 120.200 -0.111 0.000 2.481 281 E HA 0.186 4.536 4.350 -0.000 0.000 0.198 281 E C -0.470 176.024 176.600 -0.177 0.000 1.027 281 E CA -0.091 56.246 56.400 -0.106 0.000 0.900 281 E CB 0.771 30.456 29.700 -0.027 0.000 0.993 281 E HN 0.462 nan 8.360 nan 0.000 0.482 282 S N -1.309 114.205 115.700 -0.311 0.000 2.627 282 S HA 0.227 4.697 4.470 -0.000 0.000 0.268 282 S C -1.596 172.738 174.600 -0.445 0.000 1.130 282 S CA -0.646 57.373 58.200 -0.302 0.000 0.819 282 S CB 0.226 63.364 63.200 -0.105 0.000 1.100 282 S HN 0.114 nan 8.310 nan 0.000 0.465 283 Y N 0.988 121.297 120.300 0.015 0.000 2.588 283 Y HA 0.455 5.005 4.550 -0.000 0.000 0.247 283 Y C 1.234 177.142 175.900 0.013 0.000 1.157 283 Y CA -0.084 58.023 58.100 0.012 0.000 1.215 283 Y CB 0.665 39.129 38.460 0.007 0.000 1.245 283 Y HN 0.560 nan 8.280 nan 0.000 0.534 284 S N 0.707 116.471 115.700 0.106 0.000 2.533 284 S HA 0.045 4.515 4.470 -0.000 0.000 0.282 284 S C 1.485 176.120 174.600 0.058 0.000 1.304 284 S CA 0.324 58.568 58.200 0.074 0.000 1.063 284 S CB 0.593 63.820 63.200 0.045 0.000 0.881 284 S HN 0.479 nan 8.310 nan 0.000 0.493 285 S N 4.303 120.035 115.700 0.055 0.000 2.515 285 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 285 S C 1.195 175.815 174.600 0.034 0.000 0.987 285 S CA 0.376 58.603 58.200 0.045 0.000 0.936 285 S CB -0.203 63.022 63.200 0.040 0.000 0.766 285 S HN 0.801 nan 8.310 nan 0.000 0.528 286 K N 0.659 121.077 120.400 0.030 0.000 2.426 286 K HA 0.218 4.538 4.320 -0.000 0.000 0.193 286 K C 0.242 176.853 176.600 0.018 0.000 1.028 286 K CA 0.381 56.682 56.287 0.022 0.000 1.047 286 K CB 0.202 32.714 32.500 0.020 0.000 0.821 286 K HN 0.367 nan 8.250 nan 0.000 0.513 287 K N 0.950 121.362 120.400 0.019 0.000 2.221 287 K HA 0.432 4.752 4.320 -0.000 0.000 0.243 287 K C -0.660 175.949 176.600 0.016 0.000 0.968 287 K CA -0.661 55.633 56.287 0.012 0.000 0.846 287 K CB 1.891 34.394 32.500 0.004 0.000 1.141 287 K HN -0.120 nan 8.250 nan 0.000 0.434 288 L N 1.417 122.648 121.223 0.013 0.000 2.317 288 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 288 L C -0.761 176.123 176.870 0.023 0.000 1.024 288 L CA -0.937 53.916 54.840 0.022 0.000 0.810 288 L CB 1.604 43.674 42.059 0.018 0.000 1.240 288 L HN 0.597 nan 8.230 nan 0.000 0.427 289 c N 1.466 120.091 118.600 0.042 0.000 2.345 289 c HA 0.479 5.049 4.570 -0.000 0.000 0.323 289 c C 0.673 174.821 174.090 0.097 0.000 1.276 289 c CA -0.514 55.850 56.329 0.059 0.000 1.543 289 c CB 1.451 43.991 42.510 0.049 0.000 2.211 289 c HN 0.753 nan 8.230 nan 0.000 0.493 290 T N 4.665 119.280 114.554 0.101 0.000 2.899 290 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 290 T C -0.121 174.737 174.700 0.263 0.000 1.033 290 T CA -0.132 62.037 62.100 0.114 0.000 1.084 290 T CB 0.376 69.222 68.868 -0.035 0.000 0.979 290 T HN 0.407 nan 8.240 nan 0.000 0.532 291 L N 1.494 122.860 121.223 0.238 0.000 2.322 291 L HA 0.565 4.905 4.340 -0.000 0.000 0.279 291 L C 0.920 177.930 176.870 0.232 0.000 1.036 291 L CA -1.203 53.822 54.840 0.308 0.000 0.807 291 L CB 1.180 43.418 42.059 0.298 0.000 1.226 291 L HN 0.740 nan 8.230 nan 0.000 0.433 292 A N 4.987 128.014 122.820 0.346 0.000 2.543 292 A HA 0.487 4.807 4.320 -0.000 0.000 0.258 292 A C 0.174 177.867 177.584 0.182 0.000 1.391 292 A CA 0.217 52.465 52.037 0.351 0.000 1.066 292 A CB -0.913 18.370 19.000 0.473 0.000 0.972 292 A HN 0.583 nan 8.150 nan 0.000 0.560 293 I N 0.021 120.591 120.570 -0.000 0.000 2.656 293 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 293 I C -0.408 175.741 176.117 0.054 0.000 1.144 293 I CA -0.706 60.627 61.300 0.055 0.000 1.038 293 I CB 2.239 40.292 38.000 0.089 0.000 1.244 293 I HN 0.682 nan 8.210 nan 0.000 0.420 294 H N 2.988 122.117 119.070 0.098 0.000 2.917 294 H HA 0.702 5.258 4.556 -0.000 0.000 0.299 294 H C -1.319 174.059 175.328 0.083 0.000 1.418 294 H CA -1.292 54.823 56.048 0.112 0.000 1.138 294 H CB 1.257 31.104 29.762 0.141 0.000 1.830 294 H HN 0.655 nan 8.280 nan 0.000 0.514 295 A N 1.322 124.250 122.820 0.179 0.000 2.462 295 A HA 0.463 4.783 4.320 -0.000 0.000 0.243 295 A C -0.166 177.383 177.584 -0.059 0.000 1.076 295 A CA 0.075 52.124 52.037 0.021 0.000 0.773 295 A CB 0.073 19.101 19.000 0.046 0.000 1.010 295 A HN 0.582 nan 8.150 nan 0.000 0.493 296 M N 2.602 122.173 119.600 -0.047 0.000 2.356 296 M HA 0.216 4.696 4.480 -0.000 0.000 0.215 296 M C -2.010 174.268 176.300 -0.038 0.000 0.978 296 M CA -0.365 54.919 55.300 -0.027 0.000 0.972 296 M CB 1.631 34.259 32.600 0.046 0.000 2.529 296 M HN 0.629 nan 8.290 nan 0.000 0.447 297 D N 5.655 126.036 120.400 -0.033 0.000 2.453 297 D HA 0.296 4.936 4.640 -0.000 0.000 0.223 297 D C -0.074 176.219 176.300 -0.011 0.000 1.183 297 D CA 0.207 54.186 54.000 -0.035 0.000 0.933 297 D CB 0.636 41.417 40.800 -0.031 0.000 1.038 297 D HN 0.597 nan 8.370 nan 0.000 0.513 298 I N 4.933 125.499 120.570 -0.007 0.000 2.436 298 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 298 I C -1.703 174.419 176.117 0.008 0.000 1.083 298 I CA -1.552 59.757 61.300 0.015 0.000 1.372 298 I CB 0.652 38.670 38.000 0.031 0.000 1.408 298 I HN -0.013 nan 8.210 nan 0.000 0.516 299 P HA 0.241 nan 4.420 nan 0.000 0.272 299 P C -2.605 174.699 177.300 0.006 0.000 1.230 299 P CA -1.415 61.688 63.100 0.004 0.000 0.788 299 P CB -0.018 31.684 31.700 0.003 0.000 0.949 300 P HA 0.060 nan 4.420 nan 0.000 0.271 300 P C -1.260 176.040 177.300 -0.001 0.000 1.238 300 P CA -0.664 62.437 63.100 0.001 0.000 0.794 300 P CB -0.722 30.977 31.700 -0.001 0.000 0.959 301 P HA -0.076 nan 4.420 nan 0.000 0.227 301 P C 0.938 178.238 177.300 0.001 0.000 1.161 301 P CA 1.203 64.301 63.100 -0.005 0.000 0.788 301 P CB -0.192 31.500 31.700 -0.013 0.000 0.822 302 T N 0.092 114.651 114.554 0.008 0.000 2.555 302 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 302 T C 1.388 176.104 174.700 0.027 0.000 1.083 302 T CA 1.723 63.835 62.100 0.021 0.000 1.179 302 T CB -1.063 67.826 68.868 0.035 0.000 0.863 302 T HN 0.243 nan 8.240 nan 0.000 0.412 303 G N 1.747 110.562 108.800 0.025 0.000 2.588 303 G HA2 0.469 4.429 3.960 -0.000 0.000 0.281 303 G HA3 0.469 4.429 3.960 -0.000 0.000 0.281 303 G C -2.724 172.184 174.900 0.012 0.000 1.236 303 G CA -1.306 43.807 45.100 0.021 0.000 0.969 303 G HN 0.162 nan 8.290 nan 0.000 0.504 304 P HA 0.270 nan 4.420 nan 0.000 0.266 304 P C -0.125 177.187 177.300 0.021 0.000 1.195 304 P CA 0.461 63.559 63.100 -0.003 0.000 0.768 304 P CB 1.176 32.870 31.700 -0.011 0.000 0.838 305 T N 1.650 116.209 114.554 0.009 0.000 2.827 305 T HA 0.419 4.769 4.350 -0.000 0.000 0.328 305 T C -1.797 172.941 174.700 0.064 0.000 1.598 305 T CA -0.604 61.546 62.100 0.083 0.000 1.043 305 T CB 0.118 69.045 68.868 0.098 0.000 1.447 305 T HN 0.094 nan 8.240 nan 0.000 0.491 306 W N 1.783 123.096 121.300 0.023 0.000 2.253 306 W HA 0.738 5.398 4.660 0.000 0.000 0.348 306 W C 0.244 176.765 176.519 0.005 0.000 1.229 306 W CA -0.257 57.102 57.345 0.023 0.000 1.335 306 W CB 1.024 30.493 29.460 0.016 0.000 1.165 306 W HN 0.855 nan 8.180 nan 0.000 0.631 307 A N 2.361 125.332 122.820 0.253 0.000 2.359 307 A HA 0.713 5.033 4.320 -0.000 0.000 0.303 307 A C -1.525 176.103 177.584 0.073 0.000 1.066 307 A CA -0.776 51.346 52.037 0.142 0.000 0.730 307 A CB 0.578 19.665 19.000 0.145 0.000 1.211 307 A HN 0.621 nan 8.150 nan 0.000 0.439 308 L N 3.909 125.098 121.223 -0.056 0.000 2.287 308 L HA 0.514 4.854 4.340 -0.000 0.000 0.280 308 L C 0.997 177.859 176.870 -0.012 0.000 1.055 308 L CA -0.303 54.415 54.840 -0.204 0.000 0.863 308 L CB 0.930 42.601 42.059 -0.646 0.000 1.245 308 L HN 0.886 nan 8.230 nan 0.000 0.432 309 G N 1.052 109.899 108.800 0.079 0.000 2.849 309 G HA2 0.441 4.401 3.960 -0.000 0.000 0.174 309 G HA3 0.441 4.401 3.960 -0.000 0.000 0.174 309 G C 1.025 176.020 174.900 0.158 0.000 1.370 309 G CA 0.262 45.430 45.100 0.113 0.000 1.040 309 G HN 0.551 nan 8.290 nan 0.000 0.582 310 A N -1.063 121.857 122.820 0.166 0.000 1.948 310 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 310 A C 2.404 180.088 177.584 0.166 0.000 1.177 310 A CA 2.810 54.970 52.037 0.205 0.000 0.636 310 A CB -1.219 17.875 19.000 0.157 0.000 0.815 310 A HN 0.526 nan 8.150 nan 0.000 0.449 311 T N -1.271 113.390 114.554 0.178 0.000 2.720 311 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 311 T C 1.598 176.394 174.700 0.159 0.000 1.037 311 T CA 1.610 63.817 62.100 0.179 0.000 1.144 311 T CB -0.334 68.685 68.868 0.253 0.000 0.864 311 T HN 0.507 nan 8.240 nan 0.000 0.444 312 F N 1.115 121.073 119.950 0.014 0.000 2.187 312 F HA 0.202 4.729 4.527 -0.000 0.000 0.295 312 F C 1.919 177.722 175.800 0.004 0.000 1.091 312 F CA 0.573 58.560 58.000 -0.022 0.000 1.308 312 F CB -0.231 38.665 39.000 -0.174 0.000 1.030 312 F HN 0.030 nan 8.300 nan 0.000 0.487 313 I N -0.016 120.634 120.570 0.133 0.000 2.361 313 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 313 I C 2.413 178.487 176.117 -0.071 0.000 1.133 313 I CA 0.975 62.283 61.300 0.013 0.000 1.413 313 I CB -0.490 37.450 38.000 -0.100 0.000 1.073 313 I HN 0.068 nan 8.210 nan 0.000 0.424 314 R N 0.828 121.296 120.500 -0.054 0.000 2.105 314 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 314 R C 2.290 178.502 176.300 -0.147 0.000 1.135 314 R CA 1.558 57.611 56.100 -0.078 0.000 0.967 314 R CB -0.182 30.094 30.300 -0.041 0.000 0.861 314 R HN 0.302 nan 8.270 nan 0.000 0.442 315 K N -0.564 119.642 120.400 -0.323 0.000 2.211 315 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 315 K C -0.409 175.695 176.600 -0.828 0.000 1.052 315 K CA 0.557 56.466 56.287 -0.630 0.000 0.973 315 K CB 0.405 32.344 32.500 -0.936 0.000 0.766 315 K HN -0.079 nan 8.250 nan 0.000 0.466 316 F N 0.808 120.638 119.950 -0.201 0.000 2.445 316 F HA 0.220 4.747 4.527 -0.000 0.000 0.348 316 F C -0.465 175.416 175.800 0.134 0.000 1.125 316 F CA -1.418 56.540 58.000 -0.070 0.000 0.983 316 F CB 0.807 39.611 39.000 -0.327 0.000 1.198 316 F HN -0.104 nan 8.300 nan 0.000 0.436 317 Y N 2.801 123.267 120.300 0.277 0.000 2.712 317 Y HA 0.180 4.730 4.550 0.000 0.000 0.333 317 Y C 0.156 176.249 175.900 0.322 0.000 1.225 317 Y CA 0.457 58.723 58.100 0.277 0.000 1.499 317 Y CB 0.482 39.096 38.460 0.255 0.000 1.288 317 Y HN 0.546 nan 8.280 nan 0.000 0.575 318 T N 7.148 121.656 114.554 -0.076 0.000 2.812 318 T HA 0.232 4.582 4.350 -0.000 0.000 0.282 318 T C -1.137 173.267 174.700 -0.493 0.000 0.990 318 T CA -0.855 61.122 62.100 -0.205 0.000 0.960 318 T CB 1.079 69.791 68.868 -0.259 0.000 0.948 318 T HN 0.647 nan 8.240 nan 0.000 0.438 319 E N 2.698 122.478 120.200 -0.698 0.000 2.158 319 E HA 0.460 4.810 4.350 -0.000 0.000 0.271 319 E C -1.351 174.660 176.600 -0.982 0.000 0.911 319 E CA -0.739 55.230 56.400 -0.717 0.000 0.767 319 E CB 0.743 29.914 29.700 -0.882 0.000 1.120 319 E HN 0.427 nan 8.360 nan 0.000 0.405 320 F N 3.138 122.544 119.950 -0.907 0.000 2.361 320 F HA 0.210 4.737 4.527 0.000 0.000 0.364 320 F C 0.203 175.540 175.800 -0.772 0.000 1.117 320 F CA -0.858 56.411 58.000 -1.219 0.000 1.071 320 F CB 1.133 38.676 39.000 -2.429 0.000 1.188 320 F HN 0.340 nan 8.300 nan 0.000 0.464 321 D N 3.400 123.732 120.400 -0.113 0.000 2.396 321 D HA 0.212 4.852 4.640 -0.000 0.000 0.225 321 D C 1.145 177.616 176.300 0.285 0.000 1.121 321 D CA -0.198 53.829 54.000 0.045 0.000 0.853 321 D CB 0.766 41.551 40.800 -0.025 0.000 1.043 321 D HN 0.304 nan 8.370 nan 0.000 0.500 322 R N 3.010 123.696 120.500 0.311 0.000 2.073 322 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 322 R C 1.961 178.387 176.300 0.210 0.000 1.120 322 R CA 0.534 56.833 56.100 0.333 0.000 0.967 322 R CB -0.327 30.208 30.300 0.392 0.000 0.862 322 R HN 0.504 nan 8.270 nan 0.000 0.436 323 R N 0.998 121.591 120.500 0.157 0.000 2.080 323 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 323 R C 0.747 177.080 176.300 0.055 0.000 1.137 323 R CA 2.124 58.279 56.100 0.093 0.000 0.943 323 R CB -0.105 30.231 30.300 0.061 0.000 0.846 323 R HN 0.231 nan 8.270 nan 0.000 0.431 324 N N 0.506 119.224 118.700 0.029 0.000 2.270 324 N HA 0.067 4.807 4.740 -0.000 0.000 0.198 324 N C -0.742 174.779 175.510 0.018 0.000 1.117 324 N CA -0.069 52.976 53.050 -0.009 0.000 0.845 324 N CB 0.481 38.914 38.487 -0.090 0.000 0.980 324 N HN 0.193 nan 8.380 nan 0.000 0.486 325 N N 1.161 119.908 118.700 0.078 0.000 2.705 325 N HA -0.180 4.560 4.740 -0.000 0.000 0.255 325 N C -0.960 174.608 175.510 0.096 0.000 1.008 325 N CA 1.049 54.151 53.050 0.086 0.000 0.742 325 N CB -0.612 37.881 38.487 0.009 0.000 0.906 325 N HN 0.482 nan 8.380 nan 0.000 0.541 326 R N -1.171 119.421 120.500 0.154 0.000 2.795 326 R HA 0.766 5.106 4.340 -0.000 0.000 0.268 326 R C -0.671 175.706 176.300 0.129 0.000 1.041 326 R CA -0.690 55.488 56.100 0.130 0.000 0.927 326 R CB 0.904 31.241 30.300 0.061 0.000 1.235 326 R HN 0.050 nan 8.270 nan 0.000 0.463 327 I N 0.114 120.672 120.570 -0.020 0.000 2.509 327 I HA 0.710 4.880 4.170 -0.000 0.000 0.293 327 I C -0.182 175.621 176.117 -0.523 0.000 1.020 327 I CA -0.996 60.072 61.300 -0.387 0.000 1.088 327 I CB 2.549 40.225 38.000 -0.539 0.000 1.267 327 I HN 0.856 nan 8.210 nan 0.000 0.430 328 G N 4.917 113.234 108.800 -0.805 0.000 2.495 328 G HA2 0.755 4.715 3.960 -0.000 0.000 0.318 328 G HA3 0.755 4.715 3.960 -0.000 0.000 0.318 328 G C -1.404 173.032 174.900 -0.774 0.000 1.257 328 G CA -0.338 44.182 45.100 -0.966 0.000 0.962 328 G HN 0.374 nan 8.290 nan 0.000 0.483 329 F N 0.488 120.438 119.950 -0.000 0.000 2.546 329 F HA 0.768 5.295 4.527 -0.000 0.000 0.320 329 F C 0.459 176.449 175.800 0.317 0.000 1.076 329 F CA -0.695 57.423 58.000 0.198 0.000 0.928 329 F CB 2.906 41.914 39.000 0.014 0.000 1.189 329 F HN 0.711 nan 8.300 nan 0.000 0.465 330 A N 2.271 125.365 122.820 0.456 0.000 2.594 330 A HA 0.556 4.876 4.320 -0.000 0.000 0.295 330 A C -1.595 176.202 177.584 0.355 0.000 1.071 330 A CA -0.752 51.373 52.037 0.147 0.000 0.685 330 A CB 1.483 20.102 19.000 -0.634 0.000 1.285 330 A HN 0.817 nan 8.150 nan 0.000 0.405 331 L N 2.129 123.530 121.223 0.297 0.000 2.562 331 L HA 0.313 4.653 4.340 -0.000 0.000 0.271 331 L C 1.003 177.966 176.870 0.154 0.000 1.167 331 L CA -0.133 54.843 54.840 0.228 0.000 0.917 331 L CB 0.542 42.676 42.059 0.126 0.000 1.187 331 L HN 0.948 nan 8.230 nan 0.000 0.482 332 A N 7.047 129.945 122.820 0.130 0.000 2.498 332 A HA 0.300 4.620 4.320 -0.000 0.000 0.239 332 A C 0.187 177.849 177.584 0.131 0.000 1.068 332 A CA 0.010 52.179 52.037 0.219 0.000 0.766 332 A CB 0.441 19.595 19.000 0.256 0.000 1.003 332 A HN 0.904 nan 8.150 nan 0.000 0.497 333 R N 0.000 120.580 120.500 0.133 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.133 56.100 0.054 0.000 0.921 333 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535