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 2gvg_1_E DATA FIRST_RESID 9 DATA SEQUENCE FNILLATDSY KVTHYKQYPP NTSKVYSYFE CREXXXXXXX XXXXXYEETV DATA SEQUENCE FYGLQYILNK YLKGKVVTKE KIQEAKDVYK EHFQDDVFNE KGWNYILEKY DATA SEQUENCE DGHLPIEIKA VPEGFVIPRG NVLFTVENTD PECYWLTNWI ETILVQSWYP DATA SEQUENCE ITVATNSREQ KKILAKYLLE TSGNLDGLEY KLHDFGYRGV SSQETAGIGA DATA SEQUENCE SAHLVNFKGT DTVAGLALIK KYYGTKDPVP GYSVPAAEHS TITAWGKDHE DATA SEQUENCE KDAFEHIVTQ FSSVPVSVVS DSYDIYNACE KIWGEDLRHL IVSRSTQAPL DATA SEQUENCE IIRPDSGNPL DTVLKVLEIL GKKFPVTENS KGYKLLPPYL RVIQGDGVDI DATA SEQUENCE NTLQEIVEGM KQKMWSIENI AFGSGGGLLQ KLTRDLLNCS FKCSYVVTNG DATA SEQUENCE LGINVFKDPV ADPNKRSKKG RLSLHRTPAG NFVTLEEGKG DLEEYGQDLL DATA SEQUENCE HTVFKNGKVT KSYSFDEIRK NAQLNI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.803 175.800 0.005 0.000 0.967 9 F CA 0.000 58.021 58.000 0.036 0.000 1.383 9 F CB 0.000 39.079 39.000 0.132 0.000 1.145 10 N N 6.683 124.896 118.700 -0.811 0.000 2.531 10 N HA 0.274 5.016 4.740 0.003 0.000 0.268 10 N C 0.379 175.393 175.510 -0.826 0.000 1.023 10 N CA -0.454 52.241 53.050 -0.592 0.000 0.896 10 N CB 1.418 39.676 38.487 -0.382 0.000 1.233 10 N HN 0.924 nan 8.380 nan 0.000 0.512 11 I N 2.820 123.066 120.570 -0.540 0.000 2.700 11 I HA -0.179 3.993 4.170 0.003 0.000 0.261 11 I C 0.690 176.790 176.117 -0.027 0.000 1.219 11 I CA 0.884 62.059 61.300 -0.208 0.000 1.463 11 I CB 0.346 38.449 38.000 0.171 0.000 1.092 11 I HN 0.463 nan 8.210 nan 0.000 0.452 12 L N 0.137 121.211 121.223 -0.248 0.000 2.465 12 L HA -0.041 4.301 4.340 0.003 0.000 0.224 12 L C 1.628 178.646 176.870 0.247 0.000 1.145 12 L CA 1.310 56.089 54.840 -0.102 0.000 0.834 12 L CB -0.350 41.416 42.059 -0.487 0.000 0.944 12 L HN 0.244 nan 8.230 nan 0.000 0.451 13 L N -1.244 119.946 121.223 -0.056 0.000 2.808 13 L HA 0.337 4.678 4.340 0.003 0.000 0.246 13 L C 0.973 177.783 176.870 -0.100 0.000 1.153 13 L CA -0.109 54.667 54.840 -0.107 0.000 0.956 13 L CB 0.094 41.965 42.059 -0.314 0.000 1.270 13 L HN 0.089 nan 8.230 nan 0.000 0.528 14 A N -0.184 122.603 122.820 -0.054 0.000 3.213 14 A HA 0.528 4.849 4.320 0.003 0.000 0.308 14 A C 0.129 177.721 177.584 0.013 0.000 1.177 14 A CA -0.038 51.968 52.037 -0.052 0.000 1.010 14 A CB 0.141 19.086 19.000 -0.091 0.000 1.092 14 A HN 0.123 nan 8.150 nan 0.000 0.583 15 T N -0.903 113.615 114.554 -0.060 0.000 2.841 15 T HA 0.356 4.708 4.350 0.003 0.000 0.296 15 T C -1.400 173.224 174.700 -0.127 0.000 1.166 15 T CA -0.590 61.387 62.100 -0.205 0.000 1.007 15 T CB 1.132 69.567 68.868 -0.721 0.000 1.253 15 T HN 0.303 nan 8.240 nan 0.000 0.511 16 D N 1.777 122.133 120.400 -0.073 0.000 2.414 16 D HA 0.170 4.812 4.640 0.003 0.000 0.242 16 D C 1.169 177.517 176.300 0.079 0.000 1.129 16 D CA 0.186 54.224 54.000 0.065 0.000 0.885 16 D CB 1.489 42.452 40.800 0.271 0.000 1.198 16 D HN 0.500 nan 8.370 nan 0.000 0.437 17 S N 1.669 117.444 115.700 0.125 0.000 2.372 17 S HA -0.263 4.209 4.470 0.003 0.000 0.227 17 S C 1.902 176.704 174.600 0.336 0.000 1.044 17 S CA 1.391 59.723 58.200 0.220 0.000 1.050 17 S CB -0.572 62.785 63.200 0.263 0.000 0.901 17 S HN 0.723 nan 8.310 nan 0.000 0.447 18 Y N 1.236 121.557 120.300 0.034 0.000 2.384 18 Y HA 0.006 4.557 4.550 0.002 0.000 0.289 18 Y C 1.815 177.378 175.900 -0.563 0.000 1.152 18 Y CA 0.762 58.821 58.100 -0.069 0.000 1.258 18 Y CB -0.421 38.056 38.460 0.029 0.000 0.979 18 Y HN 0.107 nan 8.280 nan 0.000 0.549 19 K N 0.755 120.774 120.400 -0.635 0.000 2.362 19 K HA -0.046 4.275 4.320 0.003 0.000 0.200 19 K C 1.792 178.062 176.600 -0.550 0.000 1.046 19 K CA 1.014 56.679 56.287 -1.038 0.000 0.952 19 K CB -0.012 32.124 32.500 -0.607 0.000 0.753 19 K HN 0.265 nan 8.250 nan 0.000 0.466 20 V N 1.257 120.939 119.914 -0.387 0.000 2.759 20 V HA -0.184 3.937 4.120 0.003 0.000 0.256 20 V C 2.207 178.309 176.094 0.013 0.000 1.080 20 V CA 2.174 64.404 62.300 -0.118 0.000 1.101 20 V CB -0.635 31.025 31.823 -0.272 0.000 0.698 20 V HN 0.512 nan 8.190 nan 0.000 0.477 21 T N -4.034 110.402 114.554 -0.198 0.000 3.069 21 T HA 0.018 4.369 4.350 0.003 0.000 0.252 21 T C 1.497 176.157 174.700 -0.065 0.000 1.053 21 T CA 0.037 62.026 62.100 -0.186 0.000 0.964 21 T CB -0.267 68.453 68.868 -0.246 0.000 1.005 21 T HN 0.452 nan 8.240 nan 0.000 0.532 22 H N 1.032 120.108 119.070 0.010 0.000 2.462 22 H HA 0.056 4.613 4.556 0.003 0.000 0.292 22 H C 1.820 177.296 175.328 0.246 0.000 1.049 22 H CA 1.004 57.084 56.048 0.053 0.000 1.334 22 H CB -0.794 29.029 29.762 0.103 0.000 1.404 22 H HN 0.807 nan 8.280 nan 0.000 0.544 23 Y N 1.150 121.638 120.300 0.313 0.000 2.315 23 Y HA -0.078 4.474 4.550 0.003 0.000 0.288 23 Y C 1.521 177.611 175.900 0.317 0.000 1.154 23 Y CA 0.901 59.166 58.100 0.276 0.000 1.229 23 Y CB -0.263 38.090 38.460 -0.178 0.000 0.980 23 Y HN -0.071 nan 8.280 nan 0.000 0.540 24 K N 0.315 120.433 120.400 -0.469 0.000 2.417 24 K HA 0.084 4.406 4.320 0.003 0.000 0.196 24 K C 1.028 177.566 176.600 -0.103 0.000 1.023 24 K CA 0.289 56.366 56.287 -0.349 0.000 1.122 24 K CB 0.127 32.273 32.500 -0.590 0.000 0.850 24 K HN 0.559 nan 8.250 nan 0.000 0.521 25 Q N -0.705 119.091 119.800 -0.007 0.000 2.247 25 Q HA 0.107 4.449 4.340 0.003 0.000 0.211 25 Q C -0.424 175.511 176.000 -0.107 0.000 0.861 25 Q CA -0.033 55.714 55.803 -0.092 0.000 0.949 25 Q CB 0.469 29.097 28.738 -0.183 0.000 1.115 25 Q HN 0.200 nan 8.270 nan 0.000 0.507 26 Y N 1.451 121.777 120.300 0.043 0.000 2.326 26 Y HA 0.256 4.807 4.550 0.003 0.000 0.324 26 Y C -1.764 174.106 175.900 -0.050 0.000 1.291 26 Y CA -2.429 55.684 58.100 0.021 0.000 1.348 26 Y CB -0.015 38.505 38.460 0.100 0.000 1.294 26 Y HN -0.025 nan 8.280 nan 0.000 0.525 27 P HA 0.163 nan 4.420 nan 0.000 0.272 27 P C -2.600 174.672 177.300 -0.048 0.000 1.230 27 P CA -1.095 62.009 63.100 0.006 0.000 0.788 27 P CB 0.031 31.729 31.700 -0.004 0.000 0.949 28 P HA 0.030 nan 4.420 nan 0.000 0.270 28 P C -0.403 176.825 177.300 -0.120 0.000 1.223 28 P CA 0.066 63.115 63.100 -0.086 0.000 0.785 28 P CB -0.011 31.657 31.700 -0.054 0.000 0.923 29 N N -1.966 116.647 118.700 -0.146 0.000 2.714 29 N HA -0.146 4.596 4.740 0.003 0.000 0.252 29 N C -0.860 174.541 175.510 -0.181 0.000 1.014 29 N CA 0.251 53.215 53.050 -0.143 0.000 0.735 29 N CB -1.501 36.935 38.487 -0.084 0.000 0.924 29 N HN 0.377 nan 8.380 nan 0.000 0.540 30 T N 0.175 114.539 114.554 -0.317 0.000 2.738 30 T HA 0.279 4.630 4.350 0.003 0.000 0.298 30 T C 1.282 175.795 174.700 -0.311 0.000 0.962 30 T CA -0.338 61.573 62.100 -0.315 0.000 0.972 30 T CB 1.237 69.869 68.868 -0.394 0.000 0.928 30 T HN 0.344 nan 8.240 nan 0.000 0.474 31 S N 2.274 117.897 115.700 -0.129 0.000 2.512 31 S HA 0.280 4.751 4.470 0.003 0.000 0.216 31 S C 0.423 175.039 174.600 0.026 0.000 1.006 31 S CA -0.433 57.750 58.200 -0.030 0.000 0.915 31 S CB 0.162 63.349 63.200 -0.022 0.000 0.824 31 S HN 0.455 nan 8.310 nan 0.000 0.497 32 K N 0.933 121.334 120.400 0.002 0.000 2.513 32 K HA 0.632 4.953 4.320 0.003 0.000 0.251 32 K C -2.040 174.588 176.600 0.046 0.000 0.939 32 K CA -0.502 55.810 56.287 0.042 0.000 0.793 32 K CB 2.248 34.771 32.500 0.038 0.000 1.241 32 K HN -0.004 nan 8.250 nan 0.000 0.431 33 V N 5.387 125.367 119.914 0.110 0.000 2.443 33 V HA 0.387 4.509 4.120 0.003 0.000 0.293 33 V C -1.532 174.718 176.094 0.261 0.000 1.021 33 V CA -0.770 61.624 62.300 0.157 0.000 0.848 33 V CB 1.184 33.070 31.823 0.104 0.000 0.998 33 V HN 0.773 nan 8.190 nan 0.000 0.424 34 Y N 3.978 124.385 120.300 0.179 0.000 2.328 34 Y HA 0.732 5.283 4.550 0.002 0.000 0.336 34 Y C 0.139 176.150 175.900 0.186 0.000 0.960 34 Y CA 0.013 58.240 58.100 0.211 0.000 1.134 34 Y CB 1.792 40.444 38.460 0.319 0.000 1.166 34 Y HN 0.627 nan 8.280 nan 0.000 0.464 35 S N 5.181 120.789 115.700 -0.152 0.000 2.634 35 S HA 0.610 5.081 4.470 0.003 0.000 0.296 35 S C -1.720 172.561 174.600 -0.531 0.000 1.104 35 S CA -0.699 57.336 58.200 -0.276 0.000 0.920 35 S CB 1.631 64.626 63.200 -0.341 0.000 1.111 35 S HN 0.684 nan 8.310 nan 0.000 0.493 36 Y N -0.488 119.402 120.300 -0.682 0.000 2.615 36 Y HA 0.827 5.378 4.550 0.002 0.000 0.341 36 Y C -1.664 173.857 175.900 -0.632 0.000 1.089 36 Y CA -1.597 56.154 58.100 -0.583 0.000 1.049 36 Y CB 0.906 39.181 38.460 -0.309 0.000 1.296 36 Y HN 0.582 nan 8.280 nan 0.000 0.470 37 F N 2.574 122.030 119.950 -0.824 0.000 2.495 37 F HA 0.657 5.187 4.527 0.004 0.000 0.327 37 F C -0.962 174.640 175.800 -0.330 0.000 1.103 37 F CA -0.364 57.165 58.000 -0.785 0.000 0.949 37 F CB 1.484 39.605 39.000 -1.464 0.000 1.142 37 F HN 0.792 nan 8.300 nan 0.000 0.457 38 E N 3.470 123.239 120.200 -0.718 0.000 2.413 38 E HA 0.436 4.788 4.350 0.003 0.000 0.277 38 E C -1.888 174.425 176.600 -0.478 0.000 0.958 38 E CA -1.130 55.081 56.400 -0.316 0.000 0.779 38 E CB 1.415 31.124 29.700 0.014 0.000 1.278 38 E HN 0.504 nan 8.360 nan 0.000 0.456 39 C N 2.503 121.699 119.300 -0.173 0.000 2.125 39 C HA 0.366 4.828 4.460 0.003 0.000 0.355 39 C C 0.548 175.501 174.990 -0.062 0.000 1.047 39 C CA -0.495 58.462 59.018 -0.101 0.000 1.501 39 C CB -1.445 26.321 27.740 0.043 0.000 1.783 39 C HN 0.597 nan 8.230 nan 0.000 0.455 40 R N 2.158 122.604 120.500 -0.090 0.000 2.697 40 R HA 0.021 4.363 4.340 0.003 0.000 0.265 40 R C 0.536 176.827 176.300 -0.015 0.000 1.009 40 R CA 0.647 56.723 56.100 -0.040 0.000 1.099 40 R CB 0.572 30.845 30.300 -0.045 0.000 0.965 40 R HN 0.699 nan 8.270 nan 0.000 0.428 55 E N 0.809 121.056 120.200 0.079 0.000 2.268 55 E HA -0.059 4.293 4.350 0.003 0.000 0.195 55 E C -0.206 176.417 176.600 0.039 0.000 0.995 55 E CA 0.868 57.298 56.400 0.051 0.000 0.836 55 E CB 0.482 30.192 29.700 0.017 0.000 0.763 55 E HN 0.593 nan 8.360 nan 0.000 0.491 56 E N 0.438 120.669 120.200 0.051 0.000 2.288 56 E HA 0.294 4.646 4.350 0.003 0.000 0.268 56 E C -0.652 175.987 176.600 0.065 0.000 0.885 56 E CA -0.566 55.844 56.400 0.017 0.000 0.767 56 E CB 2.136 31.827 29.700 -0.015 0.000 1.220 56 E HN -0.053 nan 8.360 nan 0.000 0.427 57 T N -2.128 112.455 114.554 0.048 0.000 2.900 57 T HA 0.465 4.816 4.350 0.003 0.000 0.295 57 T C -0.479 174.282 174.700 0.101 0.000 1.044 57 T CA -0.775 61.385 62.100 0.099 0.000 0.995 57 T CB 1.252 70.205 68.868 0.141 0.000 1.072 57 T HN 0.142 nan 8.240 nan 0.000 0.473 58 V N 3.682 123.661 119.914 0.108 0.000 2.385 58 V HA 0.360 4.481 4.120 0.003 0.000 0.269 58 V C -0.299 175.908 176.094 0.189 0.000 1.043 58 V CA -0.726 61.637 62.300 0.105 0.000 0.906 58 V CB 0.139 31.976 31.823 0.022 0.000 0.995 58 V HN 0.868 nan 8.190 nan 0.000 0.467 59 F N 7.801 127.816 119.950 0.108 0.000 2.438 59 F HA 0.537 5.066 4.527 0.003 0.000 0.360 59 F C -0.582 175.311 175.800 0.155 0.000 1.118 59 F CA -0.461 57.619 58.000 0.133 0.000 1.164 59 F CB 0.119 39.191 39.000 0.120 0.000 1.131 59 F HN 0.528 nan 8.300 nan 0.000 0.527 60 Y N 4.299 124.237 120.300 -0.604 0.000 2.519 60 Y HA 0.531 5.082 4.550 0.003 0.000 0.336 60 Y C 0.085 175.700 175.900 -0.476 0.000 1.089 60 Y CA -0.600 57.211 58.100 -0.482 0.000 1.025 60 Y CB 1.905 40.192 38.460 -0.288 0.000 1.318 60 Y HN 0.704 nan 8.280 nan 0.000 0.452 61 G N 3.544 111.571 108.800 -1.288 0.000 2.316 61 G HA2 -0.256 3.706 3.960 0.003 0.000 0.203 61 G HA3 -0.256 3.706 3.960 0.003 0.000 0.203 61 G C 0.758 175.392 174.900 -0.444 0.000 0.999 61 G CA 0.144 44.680 45.100 -0.940 0.000 0.649 61 G HN 0.849 nan 8.290 nan 0.000 0.489 62 L N 0.748 121.689 121.223 -0.470 0.000 2.012 62 L HA -0.096 4.246 4.340 0.003 0.000 0.210 62 L C 2.804 179.563 176.870 -0.186 0.000 1.073 62 L CA 2.854 57.505 54.840 -0.315 0.000 0.748 62 L CB -0.371 41.533 42.059 -0.258 0.000 0.891 62 L HN 0.581 nan 8.230 nan 0.000 0.431 63 Q N -1.150 118.595 119.800 -0.092 0.000 2.152 63 Q HA -0.317 4.025 4.340 0.003 0.000 0.206 63 Q C 2.101 177.962 176.000 -0.232 0.000 0.985 63 Q CA 2.347 58.080 55.803 -0.116 0.000 0.863 63 Q CB -0.365 28.297 28.738 -0.127 0.000 0.904 63 Q HN 0.629 nan 8.270 nan 0.000 0.422 64 Y N 0.329 120.403 120.300 -0.377 0.000 2.163 64 Y HA -0.168 4.383 4.550 0.003 0.000 0.288 64 Y C 1.717 177.283 175.900 -0.557 0.000 1.136 64 Y CA 1.693 59.432 58.100 -0.602 0.000 1.147 64 Y CB -0.175 37.987 38.460 -0.496 0.000 0.987 64 Y HN 0.095 nan 8.280 nan 0.000 0.509 65 I N -0.036 120.314 120.570 -0.366 0.000 2.179 65 I HA -0.333 3.838 4.170 0.003 0.000 0.242 65 I C 2.344 178.257 176.117 -0.341 0.000 1.088 65 I CA 1.375 62.469 61.300 -0.342 0.000 1.357 65 I CB -0.510 37.410 38.000 -0.134 0.000 1.051 65 I HN 0.272 nan 8.210 nan 0.000 0.409 66 L N 0.356 121.412 121.223 -0.279 0.000 2.012 66 L HA -0.259 4.082 4.340 0.003 0.000 0.210 66 L C 2.402 179.180 176.870 -0.153 0.000 1.073 66 L CA 1.533 56.242 54.840 -0.218 0.000 0.748 66 L CB -0.898 41.104 42.059 -0.095 0.000 0.891 66 L HN 0.368 nan 8.230 nan 0.000 0.431 67 N N 0.162 118.749 118.700 -0.189 0.000 2.080 67 N HA -0.200 4.542 4.740 0.003 0.000 0.189 67 N C 1.888 177.267 175.510 -0.219 0.000 1.036 67 N CA 1.306 54.288 53.050 -0.113 0.000 0.846 67 N CB -0.088 38.423 38.487 0.040 0.000 1.015 67 N HN 0.312 nan 8.380 nan 0.000 0.423 68 K N -0.273 119.791 120.400 -0.561 0.000 2.155 68 K HA -0.083 4.239 4.320 0.003 0.000 0.203 68 K C 1.008 177.070 176.600 -0.896 0.000 1.052 68 K CA 1.122 56.910 56.287 -0.832 0.000 0.948 68 K CB 0.161 31.718 32.500 -1.572 0.000 0.728 68 K HN 0.280 nan 8.250 nan 0.000 0.448 69 Y N -1.394 118.634 120.300 -0.453 0.000 2.526 69 Y HA 0.159 4.711 4.550 0.003 0.000 0.265 69 Y C 1.553 177.367 175.900 -0.143 0.000 1.092 69 Y CA -0.394 57.450 58.100 -0.426 0.000 1.277 69 Y CB 0.662 38.794 38.460 -0.547 0.000 1.228 69 Y HN -0.134 nan 8.280 nan 0.000 0.507 70 L N -0.009 121.201 121.223 -0.022 0.000 2.515 70 L HA 0.139 4.480 4.340 0.003 0.000 0.223 70 L C 0.840 177.794 176.870 0.140 0.000 1.079 70 L CA 0.152 54.972 54.840 -0.034 0.000 0.857 70 L CB 0.232 42.058 42.059 -0.388 0.000 1.050 70 L HN -0.078 nan 8.230 nan 0.000 0.476 71 K N 1.028 121.530 120.400 0.170 0.000 2.355 71 K HA 0.340 4.661 4.320 0.003 0.000 0.270 71 K C 0.820 177.426 176.600 0.010 0.000 1.003 71 K CA 0.790 57.206 56.287 0.215 0.000 0.957 71 K CB 0.619 33.191 32.500 0.121 0.000 0.939 71 K HN 0.123 nan 8.250 nan 0.000 0.482 72 G N 2.801 111.523 108.800 -0.131 0.000 2.547 72 G HA2 -0.345 3.617 3.960 0.003 0.000 0.271 72 G HA3 -0.345 3.617 3.960 0.003 0.000 0.271 72 G C -0.718 173.673 174.900 -0.848 0.000 1.209 72 G CA 0.233 45.056 45.100 -0.460 0.000 0.959 72 G HN 0.714 nan 8.290 nan 0.000 0.563 73 K N 0.859 120.970 120.400 -0.482 0.000 2.219 73 K HA 0.465 4.787 4.320 0.003 0.000 0.280 73 K C 1.423 178.007 176.600 -0.025 0.000 1.104 73 K CA 0.240 56.421 56.287 -0.178 0.000 0.925 73 K CB 0.331 32.871 32.500 0.067 0.000 1.261 73 K HN 1.065 nan 8.250 nan 0.000 0.445 74 V N 1.252 121.180 119.914 0.023 0.000 3.647 74 V HA 0.183 4.305 4.120 0.003 0.000 0.279 74 V C 0.102 176.248 176.094 0.087 0.000 1.314 74 V CA -0.286 62.072 62.300 0.096 0.000 1.125 74 V CB 0.382 32.298 31.823 0.155 0.000 0.907 74 V HN 0.211 nan 8.190 nan 0.000 0.434 75 V N 1.741 121.721 119.914 0.110 0.000 2.540 75 V HA 0.752 4.873 4.120 0.003 0.000 0.302 75 V C 0.029 176.177 176.094 0.090 0.000 1.035 75 V CA 0.388 62.749 62.300 0.102 0.000 0.873 75 V CB 1.509 33.481 31.823 0.249 0.000 0.992 75 V HN 0.612 nan 8.190 nan 0.000 0.428 76 T N 0.231 114.813 114.554 0.047 0.000 2.906 76 T HA 0.440 4.792 4.350 0.003 0.000 0.295 76 T C 0.768 175.491 174.700 0.038 0.000 1.075 76 T CA -0.538 61.590 62.100 0.045 0.000 1.005 76 T CB 2.115 70.998 68.868 0.025 0.000 1.136 76 T HN 0.728 nan 8.240 nan 0.000 0.498 77 K N 0.918 121.343 120.400 0.043 0.000 2.103 77 K HA -0.185 4.136 4.320 0.003 0.000 0.207 77 K C 1.343 177.956 176.600 0.022 0.000 1.048 77 K CA 1.740 58.053 56.287 0.044 0.000 0.930 77 K CB -0.312 32.212 32.500 0.039 0.000 0.716 77 K HN 0.584 nan 8.250 nan 0.000 0.444 78 E N 1.468 121.671 120.200 0.004 0.000 2.077 78 E HA -0.088 4.264 4.350 0.003 0.000 0.193 78 E C 1.858 178.429 176.600 -0.047 0.000 0.989 78 E CA 1.392 57.782 56.400 -0.017 0.000 0.800 78 E CB -0.004 29.685 29.700 -0.018 0.000 0.746 78 E HN 0.348 nan 8.360 nan 0.000 0.452 79 K N 0.087 120.453 120.400 -0.058 0.000 2.148 79 K HA -0.045 4.277 4.320 0.003 0.000 0.204 79 K C 2.076 178.592 176.600 -0.139 0.000 1.050 79 K CA 0.913 57.130 56.287 -0.117 0.000 0.942 79 K CB -0.101 32.322 32.500 -0.127 0.000 0.724 79 K HN 0.136 nan 8.250 nan 0.000 0.446 80 I N 0.812 121.351 120.570 -0.051 0.000 2.202 80 I HA -0.267 3.904 4.170 0.003 0.000 0.242 80 I C 2.593 178.716 176.117 0.011 0.000 1.091 80 I CA 0.988 62.313 61.300 0.043 0.000 1.368 80 I CB -0.184 37.913 38.000 0.162 0.000 1.058 80 I HN 0.187 nan 8.210 nan 0.000 0.410 81 Q N 0.638 120.439 119.800 0.001 0.000 2.096 81 Q HA -0.253 4.088 4.340 0.003 0.000 0.204 81 Q C 2.032 177.970 176.000 -0.102 0.000 0.982 81 Q CA 1.603 57.396 55.803 -0.016 0.000 0.850 81 Q CB -0.323 28.410 28.738 -0.008 0.000 0.901 81 Q HN 0.500 nan 8.270 nan 0.000 0.422 82 E N -0.354 119.762 120.200 -0.141 0.000 2.051 82 E HA -0.173 4.178 4.350 0.003 0.000 0.192 82 E C 1.775 178.178 176.600 -0.330 0.000 0.991 82 E CA 1.087 57.368 56.400 -0.198 0.000 0.799 82 E CB 0.060 29.648 29.700 -0.187 0.000 0.748 82 E HN 0.288 nan 8.360 nan 0.000 0.449 83 A N 1.630 124.187 122.820 -0.438 0.000 1.908 83 A HA -0.230 4.092 4.320 0.003 0.000 0.218 83 A C 2.134 179.209 177.584 -0.849 0.000 1.181 83 A CA 1.877 53.469 52.037 -0.741 0.000 0.627 83 A CB -0.507 18.028 19.000 -0.775 0.000 0.818 83 A HN 0.211 nan 8.150 nan 0.000 0.445 84 K N -0.553 119.432 120.400 -0.692 0.000 2.057 84 K HA -0.215 4.107 4.320 0.003 0.000 0.207 84 K C 1.349 177.878 176.600 -0.118 0.000 1.049 84 K CA 1.797 57.891 56.287 -0.321 0.000 0.931 84 K CB -0.233 32.302 32.500 0.058 0.000 0.714 84 K HN 0.379 nan 8.250 nan 0.000 0.440 85 D N 0.229 120.546 120.400 -0.139 0.000 2.117 85 D HA -0.136 4.505 4.640 0.003 0.000 0.197 85 D C 1.966 178.206 176.300 -0.100 0.000 0.987 85 D CA 1.025 54.976 54.000 -0.082 0.000 0.829 85 D CB -0.218 40.530 40.800 -0.086 0.000 0.961 85 D HN 0.042 nan 8.370 nan 0.000 0.460 86 V N 0.273 120.049 119.914 -0.229 0.000 2.270 86 V HA -0.255 3.867 4.120 0.003 0.000 0.245 86 V C 2.097 178.127 176.094 -0.106 0.000 1.043 86 V CA 1.452 63.595 62.300 -0.261 0.000 1.014 86 V CB -0.849 30.670 31.823 -0.506 0.000 0.645 86 V HN 0.279 nan 8.190 nan 0.000 0.447 87 Y N 0.304 120.600 120.300 -0.007 0.000 2.333 87 Y HA -0.273 4.279 4.550 0.003 0.000 0.290 87 Y C 2.552 178.630 175.900 0.297 0.000 1.144 87 Y CA 1.426 59.660 58.100 0.224 0.000 1.228 87 Y CB -0.184 38.439 38.460 0.271 0.000 0.985 87 Y HN 0.200 nan 8.280 nan 0.000 0.542 88 K N 0.800 121.379 120.400 0.297 0.000 2.026 88 K HA -0.186 4.135 4.320 0.003 0.000 0.208 88 K C 1.639 178.352 176.600 0.188 0.000 1.048 88 K CA 1.808 58.231 56.287 0.227 0.000 0.929 88 K CB -0.046 32.535 32.500 0.135 0.000 0.713 88 K HN 0.102 nan 8.250 nan 0.000 0.439 89 E N -0.574 119.707 120.200 0.135 0.000 2.122 89 E HA -0.139 4.212 4.350 0.003 0.000 0.190 89 E C 2.068 178.727 176.600 0.099 0.000 0.977 89 E CA 0.893 57.348 56.400 0.091 0.000 0.820 89 E CB -0.534 29.192 29.700 0.044 0.000 0.770 89 E HN 0.538 nan 8.360 nan 0.000 0.462 90 H N -0.726 118.345 119.070 0.002 0.000 2.352 90 H HA -0.086 4.472 4.556 0.003 0.000 0.299 90 H C 1.202 176.398 175.328 -0.219 0.000 1.097 90 H CA 1.274 57.244 56.048 -0.130 0.000 1.311 90 H CB 0.037 29.700 29.762 -0.165 0.000 1.377 90 H HN 0.106 nan 8.280 nan 0.000 0.504 91 F N 0.374 120.358 119.950 0.056 0.000 2.749 91 F HA 0.066 4.594 4.527 0.002 0.000 0.300 91 F C 0.973 176.773 175.800 -0.000 0.000 1.103 91 F CA -0.048 57.938 58.000 -0.023 0.000 1.342 91 F CB 0.461 39.491 39.000 0.049 0.000 1.098 91 F HN 0.040 nan 8.300 nan 0.000 0.586 92 Q N 0.861 120.757 119.800 0.161 0.000 2.480 92 Q HA -0.269 4.072 4.340 0.003 0.000 0.265 92 Q C -0.852 175.227 176.000 0.131 0.000 1.072 92 Q CA 1.462 57.330 55.803 0.108 0.000 1.018 92 Q CB -1.774 26.999 28.738 0.058 0.000 1.433 92 Q HN 0.570 nan 8.270 nan 0.000 0.513 93 D N -1.291 119.225 120.400 0.192 0.000 2.639 93 D HA 0.335 4.976 4.640 0.003 0.000 0.271 93 D C -1.563 174.843 176.300 0.175 0.000 1.254 93 D CA -0.525 53.565 54.000 0.149 0.000 0.810 93 D CB 1.135 42.006 40.800 0.118 0.000 1.351 93 D HN -0.054 nan 8.370 nan 0.000 0.427 94 D N 1.008 121.484 120.400 0.127 0.000 2.505 94 D HA 0.255 4.896 4.640 0.003 0.000 0.242 94 D C 0.797 177.167 176.300 0.117 0.000 1.136 94 D CA -0.324 53.767 54.000 0.152 0.000 0.954 94 D CB 0.706 41.584 40.800 0.132 0.000 1.002 94 D HN 0.174 nan 8.370 nan 0.000 0.512 95 V N 1.145 121.108 119.914 0.082 0.000 3.565 95 V HA 0.363 4.484 4.120 0.003 0.000 0.260 95 V C 0.891 177.087 176.094 0.170 0.000 1.231 95 V CA -0.422 61.888 62.300 0.017 0.000 1.100 95 V CB -0.970 30.696 31.823 -0.262 0.000 0.807 95 V HN 0.303 nan 8.190 nan 0.000 0.454 96 F N 3.754 123.743 119.950 0.066 0.000 2.604 96 F HA 0.078 4.607 4.527 0.003 0.000 0.393 96 F C 0.934 176.744 175.800 0.017 0.000 1.043 96 F CA -0.061 58.005 58.000 0.109 0.000 1.227 96 F CB -0.318 38.830 39.000 0.247 0.000 1.016 96 F HN 0.299 nan 8.300 nan 0.000 0.556 97 N N 5.191 123.355 118.700 -0.893 0.000 3.103 97 N HA -0.046 4.696 4.740 0.003 0.000 0.305 97 N C 1.308 176.091 175.510 -1.211 0.000 1.232 97 N CA 0.052 52.334 53.050 -1.281 0.000 1.190 97 N CB -0.012 37.275 38.487 -2.001 0.000 1.461 97 N HN 0.923 nan 8.380 nan 0.000 0.538 98 E N 2.025 121.661 120.200 -0.939 0.000 2.058 98 E HA -0.250 4.102 4.350 0.003 0.000 0.194 98 E C 1.270 177.724 176.600 -0.243 0.000 0.997 98 E CA 1.380 57.487 56.400 -0.488 0.000 0.801 98 E CB 0.251 29.921 29.700 -0.049 0.000 0.746 98 E HN 0.470 nan 8.360 nan 0.000 0.450 99 K N -0.146 120.110 120.400 -0.240 0.000 2.063 99 K HA -0.136 4.186 4.320 0.003 0.000 0.208 99 K C 2.249 178.764 176.600 -0.141 0.000 1.048 99 K CA 1.197 57.404 56.287 -0.133 0.000 0.928 99 K CB -0.441 31.984 32.500 -0.124 0.000 0.713 99 K HN 0.287 nan 8.250 nan 0.000 0.442 100 G N 0.583 109.149 108.800 -0.390 0.000 2.446 100 G HA2 -0.247 3.715 3.960 0.003 0.000 0.217 100 G HA3 -0.247 3.715 3.960 0.003 0.000 0.217 100 G C 1.038 175.857 174.900 -0.135 0.000 1.168 100 G CA 0.854 45.698 45.100 -0.427 0.000 0.771 100 G HN 0.378 nan 8.290 nan 0.000 0.551 101 W N 0.512 121.708 121.300 -0.174 0.000 2.518 101 W HA 0.140 4.801 4.660 0.003 0.000 0.273 101 W C 2.522 179.081 176.519 0.067 0.000 1.247 101 W CA 0.514 57.870 57.345 0.019 0.000 1.288 101 W CB -0.102 29.327 29.460 -0.051 0.000 1.107 101 W HN 0.210 nan 8.180 nan 0.000 0.586 102 N N -0.898 117.936 118.700 0.223 0.000 2.188 102 N HA -0.260 4.482 4.740 0.003 0.000 0.184 102 N C 1.610 177.203 175.510 0.138 0.000 1.018 102 N CA 1.280 54.427 53.050 0.161 0.000 0.858 102 N CB -0.388 38.160 38.487 0.102 0.000 0.989 102 N HN 0.102 nan 8.380 nan 0.000 0.426 103 Y N 1.611 121.939 120.300 0.046 0.000 2.128 103 Y HA -0.174 4.378 4.550 0.003 0.000 0.284 103 Y C 1.878 177.809 175.900 0.052 0.000 1.154 103 Y CA 1.482 59.599 58.100 0.028 0.000 1.149 103 Y CB -0.312 38.167 38.460 0.032 0.000 0.976 103 Y HN 0.040 nan 8.280 nan 0.000 0.505 104 I N -0.584 120.071 120.570 0.142 0.000 2.179 104 I HA -0.296 3.876 4.170 0.003 0.000 0.242 104 I C 2.344 178.524 176.117 0.105 0.000 1.088 104 I CA 1.289 62.679 61.300 0.150 0.000 1.357 104 I CB -0.539 37.597 38.000 0.228 0.000 1.051 104 I HN 0.332 nan 8.210 nan 0.000 0.409 105 L N 1.026 122.331 121.223 0.137 0.000 2.012 105 L HA -0.240 4.102 4.340 0.003 0.000 0.210 105 L C 2.332 179.205 176.870 0.004 0.000 1.073 105 L CA 1.981 56.888 54.840 0.111 0.000 0.748 105 L CB -0.705 41.430 42.059 0.126 0.000 0.891 105 L HN 0.214 nan 8.230 nan 0.000 0.431 106 E N -0.781 119.374 120.200 -0.074 0.000 2.047 106 E HA -0.248 4.104 4.350 0.003 0.000 0.191 106 E C 2.119 178.548 176.600 -0.285 0.000 0.987 106 E CA 1.257 57.570 56.400 -0.145 0.000 0.799 106 E CB -0.106 29.514 29.700 -0.133 0.000 0.752 106 E HN 0.250 nan 8.360 nan 0.000 0.449 107 K N 0.000 120.078 120.400 -0.536 0.000 2.155 107 K HA -0.078 4.244 4.320 0.003 0.000 0.203 107 K C 0.439 176.487 176.600 -0.921 0.000 1.052 107 K CA 1.183 56.953 56.287 -0.862 0.000 0.948 107 K CB 0.167 31.802 32.500 -1.443 0.000 0.728 107 K HN 0.191 nan 8.250 nan 0.000 0.448 108 Y N -0.656 119.552 120.300 -0.154 0.000 2.738 108 Y HA 0.204 4.756 4.550 0.003 0.000 0.249 108 Y C -0.398 175.475 175.900 -0.045 0.000 1.153 108 Y CA -0.477 57.566 58.100 -0.096 0.000 1.165 108 Y CB 0.484 38.919 38.460 -0.041 0.000 1.235 108 Y HN 0.068 nan 8.280 nan 0.000 0.559 109 D N 1.182 121.617 120.400 0.058 0.000 2.708 109 D HA -0.199 4.442 4.640 0.003 0.000 0.236 109 D C 1.285 177.756 176.300 0.286 0.000 1.146 109 D CA 1.627 55.693 54.000 0.110 0.000 0.662 109 D CB -1.054 39.767 40.800 0.035 0.000 1.059 109 D HN 0.777 nan 8.370 nan 0.000 0.428 110 G N -0.613 108.351 108.800 0.273 0.000 2.148 110 G HA2 -0.338 3.623 3.960 0.003 0.000 0.254 110 G HA3 -0.338 3.623 3.960 0.003 0.000 0.254 110 G C 0.054 175.143 174.900 0.314 0.000 0.981 110 G CA 0.366 45.639 45.100 0.288 0.000 0.670 110 G HN 0.691 nan 8.290 nan 0.000 0.528 111 H N -0.359 118.808 119.070 0.162 0.000 2.527 111 H HA 0.560 5.118 4.556 0.003 0.000 0.321 111 H C 1.023 176.405 175.328 0.089 0.000 1.087 111 H CA -0.638 55.483 56.048 0.122 0.000 1.337 111 H CB 0.814 30.614 29.762 0.064 0.000 1.440 111 H HN 0.241 nan 8.280 nan 0.000 0.490 112 L N 5.945 127.284 121.223 0.192 0.000 2.433 112 L HA 0.168 4.509 4.340 0.003 0.000 0.275 112 L C -1.751 175.124 176.870 0.007 0.000 1.128 112 L CA -1.650 53.259 54.840 0.116 0.000 0.875 112 L CB 0.338 42.511 42.059 0.190 0.000 1.171 112 L HN 0.479 nan 8.230 nan 0.000 0.463 113 P HA 0.183 nan 4.420 nan 0.000 0.237 113 P C -0.623 176.602 177.300 -0.125 0.000 1.788 113 P CA 0.207 63.126 63.100 -0.302 0.000 1.061 113 P CB 0.131 31.550 31.700 -0.467 0.000 1.967 114 I N 1.079 121.661 120.570 0.020 0.000 2.730 114 I HA 0.406 4.578 4.170 0.003 0.000 0.298 114 I C 0.126 176.363 176.117 0.200 0.000 1.089 114 I CA -1.015 60.350 61.300 0.108 0.000 1.041 114 I CB 3.018 41.110 38.000 0.152 0.000 1.235 114 I HN 0.163 nan 8.210 nan 0.000 0.423 115 E N 5.478 125.781 120.200 0.171 0.000 2.224 115 E HA 0.622 4.974 4.350 0.003 0.000 0.265 115 E C -1.730 174.988 176.600 0.196 0.000 0.878 115 E CA -0.496 56.016 56.400 0.186 0.000 0.759 115 E CB 2.025 31.794 29.700 0.115 0.000 1.164 115 E HN 0.479 nan 8.360 nan 0.000 0.414 116 I N 4.200 124.910 120.570 0.233 0.000 2.406 116 I HA 0.357 4.529 4.170 0.003 0.000 0.290 116 I C -0.401 175.812 176.117 0.160 0.000 0.999 116 I CA -0.824 60.582 61.300 0.177 0.000 1.124 116 I CB 1.767 39.834 38.000 0.112 0.000 1.289 116 I HN 0.332 nan 8.210 nan 0.000 0.441 117 K N 5.230 125.719 120.400 0.148 0.000 2.244 117 K HA 0.868 5.190 4.320 0.003 0.000 0.260 117 K C -0.883 175.786 176.600 0.114 0.000 0.951 117 K CA -0.572 55.792 56.287 0.128 0.000 0.826 117 K CB 2.520 35.092 32.500 0.120 0.000 1.108 117 K HN 0.697 nan 8.250 nan 0.000 0.433 118 A N 1.765 124.621 122.820 0.061 0.000 2.587 118 A HA 0.461 4.783 4.320 0.003 0.000 0.293 118 A C -1.218 176.251 177.584 -0.192 0.000 1.087 118 A CA -0.714 51.293 52.037 -0.050 0.000 0.692 118 A CB 1.577 20.587 19.000 0.016 0.000 1.291 118 A HN 0.468 nan 8.150 nan 0.000 0.407 119 V N 1.640 121.313 119.914 -0.402 0.000 2.775 119 V HA 0.383 4.505 4.120 0.003 0.000 0.299 119 V C -2.222 173.613 176.094 -0.431 0.000 1.062 119 V CA -1.592 60.423 62.300 -0.475 0.000 1.063 119 V CB 1.102 32.686 31.823 -0.397 0.000 0.994 119 V HN 0.775 nan 8.190 nan 0.000 0.483 120 P HA 0.079 nan 4.420 nan 0.000 0.265 120 P C -0.683 176.374 177.300 -0.405 0.000 1.193 120 P CA 0.175 62.813 63.100 -0.771 0.000 0.765 120 P CB 0.256 31.330 31.700 -1.044 0.000 0.823 121 E N 1.718 121.664 120.200 -0.423 0.000 2.384 121 E HA 0.230 4.582 4.350 0.003 0.000 0.266 121 E C 1.221 177.810 176.600 -0.017 0.000 1.012 121 E CA 0.783 57.175 56.400 -0.014 0.000 0.901 121 E CB 0.074 29.817 29.700 0.072 0.000 0.967 121 E HN 0.784 nan 8.360 nan 0.000 0.435 122 G N 2.960 111.819 108.800 0.099 0.000 2.232 122 G HA2 -0.267 3.694 3.960 0.003 0.000 0.226 122 G HA3 -0.267 3.694 3.960 0.003 0.000 0.226 122 G C 0.013 175.002 174.900 0.148 0.000 0.996 122 G CA -0.523 44.597 45.100 0.033 0.000 0.626 122 G HN 0.439 nan 8.290 nan 0.000 0.509 123 F N 1.274 121.216 119.950 -0.013 0.000 2.563 123 F HA 0.466 4.994 4.527 0.002 0.000 0.363 123 F C 0.982 176.779 175.800 -0.005 0.000 1.123 123 F CA -0.300 57.698 58.000 -0.002 0.000 1.307 123 F CB 1.308 40.313 39.000 0.007 0.000 1.115 123 F HN -0.001 nan 8.300 nan 0.000 0.592 124 V N 6.386 126.276 119.914 -0.040 0.000 2.347 124 V HA 0.396 4.517 4.120 0.003 0.000 0.280 124 V C 0.072 176.024 176.094 -0.236 0.000 1.021 124 V CA -0.585 61.665 62.300 -0.083 0.000 0.847 124 V CB 1.041 32.801 31.823 -0.106 0.000 0.990 124 V HN 0.431 nan 8.190 nan 0.000 0.444 125 I N 7.186 127.620 120.570 -0.226 0.000 2.498 125 I HA 0.443 4.615 4.170 0.003 0.000 0.290 125 I C -2.356 173.579 176.117 -0.304 0.000 1.032 125 I CA -2.198 58.809 61.300 -0.489 0.000 1.073 125 I CB 2.948 40.740 38.000 -0.348 0.000 1.251 125 I HN 0.390 nan 8.210 nan 0.000 0.426 126 P HA 0.115 nan 4.420 nan 0.000 0.269 126 P C -0.574 176.680 177.300 -0.076 0.000 1.217 126 P CA -0.172 62.847 63.100 -0.134 0.000 0.783 126 P CB 0.752 32.408 31.700 -0.073 0.000 0.898 127 R N 0.109 120.599 120.500 -0.018 0.000 2.707 127 R HA 0.394 4.736 4.340 0.003 0.000 0.270 127 R C 1.145 177.444 176.300 -0.001 0.000 1.083 127 R CA 0.783 56.884 56.100 0.001 0.000 1.182 127 R CB -0.308 30.006 30.300 0.025 0.000 1.084 127 R HN 0.857 nan 8.270 nan 0.000 0.528 128 G N 1.077 109.877 108.800 -0.000 0.000 2.160 128 G HA2 -0.286 3.676 3.960 0.003 0.000 0.244 128 G HA3 -0.286 3.676 3.960 0.003 0.000 0.244 128 G C -0.621 174.276 174.900 -0.005 0.000 1.022 128 G CA 0.086 45.186 45.100 0.000 0.000 0.741 128 G HN 0.652 nan 8.290 nan 0.000 0.508 129 N N -1.534 117.163 118.700 -0.005 0.000 2.272 129 N HA 0.556 5.298 4.740 0.003 0.000 0.305 129 N C -0.130 175.382 175.510 0.002 0.000 1.103 129 N CA -0.573 52.471 53.050 -0.010 0.000 0.791 129 N CB 2.716 41.193 38.487 -0.017 0.000 1.356 129 N HN 0.271 nan 8.380 nan 0.000 0.486 130 V N 3.319 123.220 119.914 -0.021 0.000 2.572 130 V HA 0.111 4.232 4.120 0.003 0.000 0.291 130 V C 0.457 176.538 176.094 -0.021 0.000 1.039 130 V CA 0.520 62.822 62.300 0.003 0.000 1.055 130 V CB -0.080 31.708 31.823 -0.059 0.000 0.969 130 V HN 0.643 nan 8.190 nan 0.000 0.482 131 L N 6.639 127.855 121.223 -0.011 0.000 2.388 131 L HA 0.406 4.748 4.340 0.003 0.000 0.209 131 L C 0.182 176.934 176.870 -0.196 0.000 1.061 131 L CA 0.327 55.080 54.840 -0.145 0.000 0.834 131 L CB 0.065 42.149 42.059 0.041 0.000 1.029 131 L HN 0.762 nan 8.230 nan 0.000 0.473 132 F N -1.588 118.309 119.950 -0.087 0.000 2.693 132 F HA 0.638 5.167 4.527 0.004 0.000 0.309 132 F C -0.719 175.072 175.800 -0.016 0.000 1.129 132 F CA -1.092 56.851 58.000 -0.095 0.000 0.948 132 F CB 0.997 39.940 39.000 -0.096 0.000 1.315 132 F HN -0.177 nan 8.300 nan 0.000 0.447 133 T N -0.368 114.316 114.554 0.216 0.000 2.916 133 T HA 0.879 5.230 4.350 0.003 0.000 0.292 133 T C -1.514 173.222 174.700 0.060 0.000 1.055 133 T CA -0.878 61.197 62.100 -0.041 0.000 1.009 133 T CB 1.738 70.448 68.868 -0.263 0.000 1.118 133 T HN 0.919 nan 8.240 nan 0.000 0.497 134 V N 1.655 121.510 119.914 -0.098 0.000 2.760 134 V HA 0.761 4.883 4.120 0.003 0.000 0.309 134 V C -0.913 175.180 176.094 -0.002 0.000 1.077 134 V CA -0.927 61.411 62.300 0.064 0.000 0.910 134 V CB 1.663 33.644 31.823 0.264 0.000 1.008 134 V HN 1.198 nan 8.190 nan 0.000 0.424 135 E N 1.984 122.239 120.200 0.093 0.000 2.375 135 E HA 0.408 4.759 4.350 0.003 0.000 0.280 135 E C -1.231 175.428 176.600 0.098 0.000 0.972 135 E CA -1.077 55.408 56.400 0.142 0.000 0.782 135 E CB 1.872 31.735 29.700 0.271 0.000 1.229 135 E HN 0.800 nan 8.360 nan 0.000 0.439 136 N N -0.154 118.580 118.700 0.057 0.000 2.530 136 N HA 0.124 4.866 4.740 0.003 0.000 0.273 136 N C 0.535 176.053 175.510 0.013 0.000 1.173 136 N CA -0.148 52.887 53.050 -0.024 0.000 0.967 136 N CB 1.228 39.651 38.487 -0.107 0.000 1.109 136 N HN 0.617 nan 8.380 nan 0.000 0.453 137 T N -3.592 110.948 114.554 -0.023 0.000 3.069 137 T HA 0.062 4.414 4.350 0.003 0.000 0.252 137 T C -0.144 174.561 174.700 0.009 0.000 1.053 137 T CA -0.110 61.987 62.100 -0.005 0.000 0.964 137 T CB -0.069 68.775 68.868 -0.040 0.000 1.005 137 T HN 0.618 nan 8.240 nan 0.000 0.532 138 D N 1.714 122.120 120.400 0.010 0.000 2.593 138 D HA 0.309 4.951 4.640 0.003 0.000 0.251 138 D C -1.845 174.489 176.300 0.056 0.000 1.140 138 D CA -2.460 51.594 54.000 0.091 0.000 0.855 138 D CB 2.768 43.707 40.800 0.231 0.000 1.267 138 D HN -0.156 nan 8.370 nan 0.000 0.532 139 P HA -0.192 nan 4.420 nan 0.000 0.217 139 P C 0.840 178.188 177.300 0.079 0.000 1.151 139 P CA 1.050 64.184 63.100 0.057 0.000 0.849 139 P CB 0.553 32.277 31.700 0.040 0.000 0.787 140 E N -0.647 119.552 120.200 -0.001 0.000 2.267 140 E HA -0.115 4.237 4.350 0.003 0.000 0.197 140 E C 1.207 177.801 176.600 -0.010 0.000 0.998 140 E CA 0.804 57.149 56.400 -0.091 0.000 0.830 140 E CB -0.731 28.588 29.700 -0.634 0.000 0.751 140 E HN 0.343 nan 8.360 nan 0.000 0.491 141 C N 1.733 120.949 119.300 -0.139 0.000 2.336 141 C HA 0.157 4.619 4.460 0.003 0.000 0.332 141 C C 1.767 176.359 174.990 -0.664 0.000 1.375 141 C CA -1.076 57.584 59.018 -0.597 0.000 1.785 141 C CB -2.315 25.108 27.740 -0.528 0.000 2.407 141 C HN 0.454 nan 8.230 nan 0.000 0.562 142 Y N 0.028 120.159 120.300 -0.281 0.000 2.256 142 Y HA -0.194 4.357 4.550 0.003 0.000 0.288 142 Y C 2.192 177.927 175.900 -0.275 0.000 1.155 142 Y CA 1.548 59.509 58.100 -0.232 0.000 1.203 142 Y CB -0.862 37.486 38.460 -0.186 0.000 0.980 142 Y HN 0.632 nan 8.280 nan 0.000 0.530 143 W N 0.679 121.294 121.300 -1.141 0.000 2.595 143 W HA 0.023 4.685 4.660 0.002 0.000 0.257 143 W C 1.528 177.921 176.519 -0.209 0.000 1.267 143 W CA 0.165 57.098 57.345 -0.688 0.000 1.300 143 W CB -1.049 27.961 29.460 -0.749 0.000 1.120 143 W HN 0.233 nan 8.180 nan 0.000 0.618 144 L N 1.666 122.232 121.223 -1.094 0.000 2.046 144 L HA -0.198 4.143 4.340 0.003 0.000 0.208 144 L C 2.593 179.378 176.870 -0.142 0.000 1.077 144 L CA 2.332 56.662 54.840 -0.850 0.000 0.747 144 L CB -0.844 40.591 42.059 -1.040 0.000 0.896 144 L HN -0.060 nan 8.230 nan 0.000 0.432 145 T N -0.029 114.474 114.554 -0.085 0.000 2.592 145 T HA -0.271 4.081 4.350 0.003 0.000 0.267 145 T C 1.384 176.245 174.700 0.269 0.000 1.060 145 T CA 2.221 64.396 62.100 0.125 0.000 1.167 145 T CB -0.365 68.595 68.868 0.153 0.000 0.863 145 T HN 0.314 nan 8.240 nan 0.000 0.431 146 N N -0.191 118.688 118.700 0.300 0.000 2.398 146 N HA 0.080 4.821 4.740 0.003 0.000 0.188 146 N C 1.050 176.710 175.510 0.249 0.000 1.122 146 N CA -0.089 53.139 53.050 0.297 0.000 0.866 146 N CB -0.067 38.636 38.487 0.361 0.000 0.970 146 N HN 0.491 nan 8.380 nan 0.000 0.462 147 W N 1.518 122.917 121.300 0.165 0.000 2.409 147 W HA 0.008 4.670 4.660 0.003 0.000 0.299 147 W C 0.924 177.531 176.519 0.146 0.000 1.203 147 W CA 0.866 58.345 57.345 0.224 0.000 1.298 147 W CB -0.038 29.634 29.460 0.354 0.000 1.127 147 W HN 0.048 nan 8.180 nan 0.000 0.528 148 I N -0.826 119.969 120.570 0.375 0.000 3.806 148 I HA 0.101 4.272 4.170 0.003 0.000 0.321 148 I C 1.751 177.842 176.117 -0.044 0.000 1.315 148 I CA 0.471 61.902 61.300 0.218 0.000 1.148 148 I CB -0.578 37.549 38.000 0.211 0.000 1.028 148 I HN -0.041 nan 8.210 nan 0.000 0.415 149 E N 2.072 122.123 120.200 -0.249 0.000 2.051 149 E HA -0.200 4.152 4.350 0.003 0.000 0.192 149 E C 1.734 178.119 176.600 -0.358 0.000 0.991 149 E CA 2.293 58.218 56.400 -0.793 0.000 0.799 149 E CB 0.002 29.175 29.700 -0.879 0.000 0.748 149 E HN 0.569 nan 8.360 nan 0.000 0.449 150 T N 1.582 116.043 114.554 -0.155 0.000 2.635 150 T HA -0.228 4.124 4.350 0.003 0.000 0.267 150 T C 1.923 176.632 174.700 0.016 0.000 1.040 150 T CA 1.633 63.712 62.100 -0.035 0.000 1.156 150 T CB -0.401 68.453 68.868 -0.025 0.000 0.863 150 T HN 0.247 nan 8.240 nan 0.000 0.430 151 I N 0.681 121.258 120.570 0.012 0.000 2.226 151 I HA -0.059 4.112 4.170 0.003 0.000 0.245 151 I C 2.054 178.193 176.117 0.038 0.000 1.100 151 I CA 1.315 62.626 61.300 0.019 0.000 1.374 151 I CB -0.260 37.757 38.000 0.028 0.000 1.057 151 I HN 0.202 nan 8.210 nan 0.000 0.413 152 L N -0.754 120.494 121.223 0.041 0.000 2.093 152 L HA -0.153 4.189 4.340 0.003 0.000 0.208 152 L C 2.472 179.487 176.870 0.242 0.000 1.085 152 L CA 0.743 55.649 54.840 0.110 0.000 0.755 152 L CB -0.632 41.568 42.059 0.235 0.000 0.904 152 L HN 0.089 nan 8.230 nan 0.000 0.435 153 V N -0.304 119.773 119.914 0.271 0.000 2.594 153 V HA -0.279 3.843 4.120 0.003 0.000 0.253 153 V C 2.297 178.700 176.094 0.515 0.000 1.069 153 V CA 1.427 64.009 62.300 0.471 0.000 1.082 153 V CB -0.584 31.453 31.823 0.356 0.000 0.680 153 V HN 0.536 nan 8.190 nan 0.000 0.469 154 Q N 0.337 120.333 119.800 0.327 0.000 2.508 154 Q HA -0.151 4.191 4.340 0.003 0.000 0.214 154 Q C 2.261 178.276 176.000 0.025 0.000 0.979 154 Q CA 1.412 57.362 55.803 0.244 0.000 0.911 154 Q CB -0.288 28.519 28.738 0.114 0.000 0.969 154 Q HN 0.839 nan 8.270 nan 0.000 0.504 155 S N 0.429 116.175 115.700 0.077 0.000 2.507 155 S HA -0.126 4.345 4.470 0.003 0.000 0.235 155 S C 1.570 176.180 174.600 0.016 0.000 0.988 155 S CA 0.310 58.470 58.200 -0.067 0.000 0.944 155 S CB -0.726 62.378 63.200 -0.161 0.000 0.762 155 S HN 0.686 nan 8.310 nan 0.000 0.526 156 W N 0.908 122.351 121.300 0.238 0.000 2.342 156 W HA -0.239 4.423 4.660 0.004 0.000 0.297 156 W C 1.770 178.414 176.519 0.209 0.000 1.213 156 W CA 0.850 58.380 57.345 0.310 0.000 1.251 156 W CB -1.188 28.460 29.460 0.314 0.000 1.136 156 W HN 0.352 nan 8.180 nan 0.000 0.526 157 Y N 3.562 123.063 120.300 -1.332 0.000 2.049 157 Y HA -0.122 4.429 4.550 0.003 0.000 0.277 157 Y C -0.248 175.348 175.900 -0.505 0.000 1.143 157 Y CA 2.253 59.514 58.100 -1.398 0.000 1.115 157 Y CB -1.959 35.719 38.460 -1.304 0.000 0.975 157 Y HN -0.197 nan 8.280 nan 0.000 0.487 158 P HA -0.208 nan 4.420 nan 0.000 0.216 158 P C 1.893 179.102 177.300 -0.152 0.000 1.153 158 P CA 2.370 65.274 63.100 -0.326 0.000 0.858 158 P CB -0.155 31.368 31.700 -0.296 0.000 0.789 159 I N -1.268 119.241 120.570 -0.102 0.000 2.179 159 I HA -0.242 3.929 4.170 0.003 0.000 0.242 159 I C 2.035 178.172 176.117 0.033 0.000 1.088 159 I CA 1.770 63.086 61.300 0.027 0.000 1.357 159 I CB -1.090 37.007 38.000 0.162 0.000 1.051 159 I HN 0.019 nan 8.210 nan 0.000 0.409 160 T N 0.424 114.993 114.554 0.024 0.000 2.777 160 T HA -0.101 4.250 4.350 0.003 0.000 0.266 160 T C 2.029 176.693 174.700 -0.059 0.000 1.040 160 T CA 1.133 63.257 62.100 0.039 0.000 1.141 160 T CB -0.275 68.734 68.868 0.235 0.000 0.868 160 T HN 0.089 nan 8.240 nan 0.000 0.444 161 V N 1.827 121.611 119.914 -0.217 0.000 2.295 161 V HA -0.168 3.954 4.120 0.003 0.000 0.246 161 V C 2.918 178.964 176.094 -0.079 0.000 1.049 161 V CA 1.744 63.920 62.300 -0.206 0.000 1.024 161 V CB -1.212 30.354 31.823 -0.429 0.000 0.648 161 V HN 0.528 nan 8.190 nan 0.000 0.447 162 A N -0.540 122.227 122.820 -0.088 0.000 1.933 162 A HA -0.219 4.102 4.320 0.003 0.000 0.218 162 A C 2.383 179.961 177.584 -0.009 0.000 1.175 162 A CA 2.509 54.505 52.037 -0.068 0.000 0.628 162 A CB -0.837 18.100 19.000 -0.105 0.000 0.814 162 A HN 0.519 nan 8.150 nan 0.000 0.444 163 T N -0.147 114.425 114.554 0.030 0.000 2.732 163 T HA -0.115 4.236 4.350 0.003 0.000 0.261 163 T C 1.974 176.773 174.700 0.163 0.000 1.040 163 T CA 1.557 63.711 62.100 0.091 0.000 1.145 163 T CB -0.401 68.532 68.868 0.109 0.000 0.866 163 T HN 0.660 nan 8.240 nan 0.000 0.427 164 N N 0.854 119.655 118.700 0.169 0.000 2.166 164 N HA -0.086 4.655 4.740 0.003 0.000 0.186 164 N C 1.989 177.610 175.510 0.184 0.000 1.019 164 N CA 1.494 54.701 53.050 0.263 0.000 0.856 164 N CB -0.339 38.256 38.487 0.180 0.000 0.993 164 N HN 0.213 nan 8.380 nan 0.000 0.426 165 S N -0.103 115.691 115.700 0.157 0.000 2.368 165 S HA -0.116 4.355 4.470 0.003 0.000 0.225 165 S C 2.010 176.774 174.600 0.273 0.000 1.030 165 S CA 1.092 59.441 58.200 0.249 0.000 0.999 165 S CB -0.356 63.031 63.200 0.311 0.000 0.844 165 S HN 0.447 nan 8.310 nan 0.000 0.459 166 R N 0.423 120.999 120.500 0.125 0.000 2.092 166 R HA -0.015 4.327 4.340 0.003 0.000 0.231 166 R C 2.074 178.399 176.300 0.042 0.000 1.119 166 R CA 1.490 57.605 56.100 0.025 0.000 0.970 166 R CB -0.184 30.097 30.300 -0.031 0.000 0.864 166 R HN 0.345 nan 8.270 nan 0.000 0.440 167 E N 0.664 120.910 120.200 0.077 0.000 2.150 167 E HA -0.193 4.158 4.350 0.003 0.000 0.193 167 E C 1.923 178.545 176.600 0.036 0.000 0.985 167 E CA 1.161 57.580 56.400 0.033 0.000 0.814 167 E CB -0.015 29.690 29.700 0.008 0.000 0.752 167 E HN 0.546 nan 8.360 nan 0.000 0.466 168 Q N 0.332 120.186 119.800 0.090 0.000 2.230 168 Q HA -0.082 4.260 4.340 0.003 0.000 0.202 168 Q C 2.140 178.235 176.000 0.159 0.000 0.963 168 Q CA 0.877 56.727 55.803 0.079 0.000 0.866 168 Q CB 0.002 28.779 28.738 0.065 0.000 0.931 168 Q HN 0.093 nan 8.270 nan 0.000 0.452 169 K N 1.294 121.830 120.400 0.227 0.000 2.057 169 K HA -0.159 4.163 4.320 0.003 0.000 0.206 169 K C 1.724 178.344 176.600 0.034 0.000 1.050 169 K CA 1.137 57.509 56.287 0.141 0.000 0.935 169 K CB 0.167 32.530 32.500 -0.228 0.000 0.715 169 K HN 0.009 nan 8.250 nan 0.000 0.439 170 K N 0.480 120.885 120.400 0.009 0.000 2.063 170 K HA -0.136 4.186 4.320 0.003 0.000 0.208 170 K C 2.098 178.723 176.600 0.040 0.000 1.048 170 K CA 1.662 57.949 56.287 -0.000 0.000 0.928 170 K CB -0.169 32.323 32.500 -0.014 0.000 0.713 170 K HN 0.202 nan 8.250 nan 0.000 0.442 171 I N 1.005 121.606 120.570 0.053 0.000 2.179 171 I HA -0.290 3.881 4.170 0.003 0.000 0.242 171 I C 2.215 178.423 176.117 0.152 0.000 1.088 171 I CA 1.240 62.597 61.300 0.095 0.000 1.357 171 I CB -0.263 37.731 38.000 -0.008 0.000 1.051 171 I HN 0.102 nan 8.210 nan 0.000 0.409 172 L N 0.473 121.753 121.223 0.095 0.000 2.083 172 L HA -0.179 4.163 4.340 0.003 0.000 0.209 172 L C 2.817 179.766 176.870 0.133 0.000 1.083 172 L CA 1.264 56.179 54.840 0.126 0.000 0.752 172 L CB -0.655 41.502 42.059 0.164 0.000 0.899 172 L HN 0.235 nan 8.230 nan 0.000 0.433 173 A N 0.066 122.936 122.820 0.084 0.000 1.902 173 A HA -0.249 4.073 4.320 0.003 0.000 0.217 173 A C 2.396 180.001 177.584 0.035 0.000 1.181 173 A CA 1.934 53.994 52.037 0.039 0.000 0.623 173 A CB -0.436 18.559 19.000 -0.009 0.000 0.818 173 A HN 0.348 nan 8.150 nan 0.000 0.443 174 K N -1.560 118.871 120.400 0.052 0.000 2.009 174 K HA -0.203 4.119 4.320 0.003 0.000 0.210 174 K C 1.832 178.386 176.600 -0.077 0.000 1.049 174 K CA 1.975 58.252 56.287 -0.018 0.000 0.929 174 K CB -0.396 32.096 32.500 -0.013 0.000 0.714 174 K HN 0.484 nan 8.250 nan 0.000 0.440 175 Y N 0.503 120.785 120.300 -0.031 0.000 2.314 175 Y HA -0.130 4.422 4.550 0.003 0.000 0.293 175 Y C 2.039 177.899 175.900 -0.066 0.000 1.129 175 Y CA 0.640 58.712 58.100 -0.045 0.000 1.201 175 Y CB -0.208 38.240 38.460 -0.020 0.000 0.999 175 Y HN 0.124 nan 8.280 nan 0.000 0.541 176 L N -0.475 120.814 121.223 0.111 0.000 2.046 176 L HA -0.165 4.177 4.340 0.003 0.000 0.208 176 L C 2.139 178.998 176.870 -0.018 0.000 1.077 176 L CA 1.440 56.309 54.840 0.048 0.000 0.747 176 L CB -1.034 41.066 42.059 0.069 0.000 0.896 176 L HN 0.235 nan 8.230 nan 0.000 0.432 177 L N -0.287 120.921 121.223 -0.026 0.000 2.017 177 L HA -0.183 4.159 4.340 0.003 0.000 0.208 177 L C 2.402 179.221 176.870 -0.084 0.000 1.073 177 L CA 1.799 56.611 54.840 -0.048 0.000 0.745 177 L CB -0.667 41.364 42.059 -0.045 0.000 0.894 177 L HN 0.397 nan 8.230 nan 0.000 0.432 178 E N -1.424 118.697 120.200 -0.132 0.000 2.204 178 E HA -0.156 4.196 4.350 0.003 0.000 0.194 178 E C 1.676 178.118 176.600 -0.264 0.000 0.989 178 E CA 1.445 57.745 56.400 -0.166 0.000 0.824 178 E CB -0.166 29.397 29.700 -0.229 0.000 0.756 178 E HN 0.686 nan 8.360 nan 0.000 0.477 179 T N -2.500 111.826 114.554 -0.381 0.000 3.060 179 T HA 0.083 4.435 4.350 0.003 0.000 0.249 179 T C 1.678 176.187 174.700 -0.319 0.000 1.079 179 T CA 0.562 62.189 62.100 -0.788 0.000 1.013 179 T CB 0.393 68.783 68.868 -0.796 0.000 0.975 179 T HN 0.118 nan 8.240 nan 0.000 0.518 180 S N -0.748 114.877 115.700 -0.126 0.000 2.648 180 S HA 0.521 4.993 4.470 0.003 0.000 0.270 180 S C 1.827 176.425 174.600 -0.004 0.000 1.080 180 S CA 0.593 58.778 58.200 -0.025 0.000 1.159 180 S CB 0.051 63.245 63.200 -0.011 0.000 1.091 180 S HN 1.168 nan 8.310 nan 0.000 0.605 181 G N 1.956 110.745 108.800 -0.019 0.000 2.199 181 G HA2 -0.257 3.705 3.960 0.003 0.000 0.254 181 G HA3 -0.257 3.705 3.960 0.003 0.000 0.254 181 G C -0.139 174.756 174.900 -0.009 0.000 0.982 181 G CA 0.480 45.575 45.100 -0.008 0.000 0.632 181 G HN 1.158 nan 8.290 nan 0.000 0.529 182 N N -1.588 117.107 118.700 -0.009 0.000 3.204 182 N HA 0.680 5.422 4.740 0.003 0.000 0.285 182 N C 0.122 175.631 175.510 -0.001 0.000 1.536 182 N CA -0.925 52.122 53.050 -0.005 0.000 0.832 182 N CB 0.352 38.839 38.487 0.000 0.000 1.645 182 N HN 0.066 nan 8.380 nan 0.000 0.586 183 L N -0.625 120.599 121.223 0.002 0.000 3.066 183 L HA 0.397 4.738 4.340 0.003 0.000 0.265 183 L C -0.796 176.088 176.870 0.023 0.000 1.232 183 L CA -0.509 54.336 54.840 0.009 0.000 1.031 183 L CB -0.203 41.852 42.059 -0.007 0.000 1.379 183 L HN 0.468 nan 8.230 nan 0.000 0.563 184 D N 1.697 122.112 120.400 0.025 0.000 2.487 184 D HA 0.179 4.820 4.640 0.003 0.000 0.243 184 D C 1.358 177.697 176.300 0.065 0.000 1.154 184 D CA 1.401 55.423 54.000 0.036 0.000 0.876 184 D CB 1.223 42.036 40.800 0.022 0.000 1.161 184 D HN 0.374 nan 8.370 nan 0.000 0.478 185 G N 2.126 110.989 108.800 0.105 0.000 2.162 185 G HA2 -0.330 3.632 3.960 0.003 0.000 0.260 185 G HA3 -0.330 3.632 3.960 0.003 0.000 0.260 185 G C 1.033 176.061 174.900 0.214 0.000 0.976 185 G CA 0.352 45.564 45.100 0.188 0.000 0.655 185 G HN 0.550 nan 8.290 nan 0.000 0.533 186 L N 0.294 121.594 121.223 0.128 0.000 2.021 186 L HA -0.120 4.222 4.340 0.003 0.000 0.215 186 L C 2.572 179.526 176.870 0.140 0.000 1.074 186 L CA 2.593 57.499 54.840 0.110 0.000 0.760 186 L CB -0.323 41.742 42.059 0.010 0.000 0.889 186 L HN 0.531 nan 8.230 nan 0.000 0.433 187 E N -1.175 119.039 120.200 0.023 0.000 2.510 187 E HA -0.213 4.138 4.350 0.003 0.000 0.202 187 E C 0.610 177.108 176.600 -0.169 0.000 1.072 187 E CA 0.792 57.111 56.400 -0.134 0.000 0.883 187 E CB 0.035 29.549 29.700 -0.310 0.000 0.818 187 E HN 0.650 nan 8.360 nan 0.000 0.548 188 Y N -1.142 119.299 120.300 0.235 0.000 2.588 188 Y HA 0.161 4.713 4.550 0.003 0.000 0.247 188 Y C 1.560 177.562 175.900 0.171 0.000 1.157 188 Y CA -0.404 57.813 58.100 0.196 0.000 1.215 188 Y CB 0.726 39.262 38.460 0.126 0.000 1.245 188 Y HN -0.194 nan 8.280 nan 0.000 0.534 189 K N 0.311 120.904 120.400 0.321 0.000 2.296 189 K HA 0.082 4.403 4.320 0.003 0.000 0.200 189 K C -0.118 176.563 176.600 0.135 0.000 1.048 189 K CA 0.531 56.969 56.287 0.251 0.000 0.966 189 K CB 0.249 32.936 32.500 0.312 0.000 0.754 189 K HN 0.144 nan 8.250 nan 0.000 0.466 190 L N 0.802 121.920 121.223 -0.174 0.000 2.377 190 L HA 0.277 4.618 4.340 0.003 0.000 0.270 190 L C -1.415 175.256 176.870 -0.332 0.000 0.991 190 L CA -0.690 53.890 54.840 -0.434 0.000 0.851 190 L CB 1.178 42.649 42.059 -0.980 0.000 1.218 190 L HN 0.024 nan 8.230 nan 0.000 0.420 191 H N 2.757 121.634 119.070 -0.323 0.000 2.467 191 H HA 0.319 4.877 4.556 0.003 0.000 0.326 191 H C -0.702 174.357 175.328 -0.449 0.000 1.094 191 H CA -0.392 55.489 56.048 -0.279 0.000 1.253 191 H CB 1.118 30.689 29.762 -0.318 0.000 1.439 191 H HN 0.611 nan 8.280 nan 0.000 0.479 192 D N 4.904 125.151 120.400 -0.255 0.000 2.346 192 D HA -0.050 4.591 4.640 0.003 0.000 0.260 192 D C -0.231 176.236 176.300 0.277 0.000 1.252 192 D CA 0.433 54.319 54.000 -0.191 0.000 0.895 192 D CB 0.000 40.692 40.800 -0.181 0.000 1.097 192 D HN 0.634 nan 8.370 nan 0.000 0.489 193 F N 1.435 121.396 119.950 0.020 0.000 2.683 193 F HA 0.212 4.741 4.527 0.003 0.000 0.306 193 F C 2.013 177.846 175.800 0.055 0.000 1.102 193 F CA -0.728 57.312 58.000 0.067 0.000 1.244 193 F CB 1.229 40.257 39.000 0.046 0.000 1.029 193 F HN 0.473 nan 8.300 nan 0.000 0.545 194 G N -0.616 108.301 108.800 0.195 0.000 3.124 194 G HA2 -0.197 3.765 3.960 0.003 0.000 0.212 194 G HA3 -0.197 3.765 3.960 0.003 0.000 0.212 194 G C 1.050 176.058 174.900 0.181 0.000 1.181 194 G CA 0.033 45.217 45.100 0.140 0.000 0.803 194 G HN 0.270 nan 8.290 nan 0.000 0.529 195 Y N 2.501 122.840 120.300 0.066 0.000 2.097 195 Y HA -0.233 4.319 4.550 0.003 0.000 0.282 195 Y C 2.851 178.769 175.900 0.032 0.000 1.152 195 Y CA 1.819 59.945 58.100 0.043 0.000 1.136 195 Y CB -0.174 38.308 38.460 0.036 0.000 0.975 195 Y HN 0.425 nan 8.280 nan 0.000 0.498 196 R N -0.995 119.626 120.500 0.202 0.000 2.148 196 R HA 0.036 4.377 4.340 0.003 0.000 0.223 196 R C 2.223 178.575 176.300 0.088 0.000 1.088 196 R CA 1.314 57.461 56.100 0.078 0.000 0.985 196 R CB -1.073 29.239 30.300 0.021 0.000 0.880 196 R HN 0.311 nan 8.270 nan 0.000 0.451 197 G N 1.890 110.755 108.800 0.108 0.000 2.650 197 G HA2 0.066 4.027 3.960 0.003 0.000 0.214 197 G HA3 0.066 4.027 3.960 0.003 0.000 0.214 197 G C 0.785 175.736 174.900 0.085 0.000 1.136 197 G CA 0.427 45.580 45.100 0.087 0.000 0.789 197 G HN 0.238 nan 8.290 nan 0.000 0.536 198 V N -1.260 118.715 119.914 0.102 0.000 3.295 198 V HA 0.529 4.651 4.120 0.003 0.000 0.308 198 V C 1.460 177.586 176.094 0.053 0.000 1.068 198 V CA 0.323 62.669 62.300 0.076 0.000 1.062 198 V CB 1.239 33.108 31.823 0.076 0.000 1.162 198 V HN 0.147 nan 8.190 nan 0.000 0.456 199 S N -0.465 115.244 115.700 0.015 0.000 2.528 199 S HA 0.227 4.698 4.470 0.003 0.000 0.219 199 S C 0.744 175.352 174.600 0.013 0.000 0.985 199 S CA 0.337 58.542 58.200 0.008 0.000 0.914 199 S CB -0.634 62.558 63.200 -0.013 0.000 0.776 199 S HN 1.775 nan 8.310 nan 0.000 0.526 200 S N -0.883 114.831 115.700 0.022 0.000 2.611 200 S HA 0.481 4.952 4.470 0.003 0.000 0.268 200 S C 0.083 174.730 174.600 0.079 0.000 1.156 200 S CA -0.675 57.549 58.200 0.040 0.000 0.817 200 S CB 1.284 64.495 63.200 0.019 0.000 1.122 200 S HN -0.068 nan 8.310 nan 0.000 0.466 201 Q N 0.963 120.824 119.800 0.101 0.000 2.050 201 Q HA -0.045 4.296 4.340 0.003 0.000 0.202 201 Q C 1.898 177.953 176.000 0.092 0.000 0.980 201 Q CA 2.459 58.353 55.803 0.152 0.000 0.840 201 Q CB -0.430 28.387 28.738 0.131 0.000 0.898 201 Q HN 0.868 nan 8.270 nan 0.000 0.424 202 E N -1.404 118.837 120.200 0.067 0.000 2.077 202 E HA -0.176 4.176 4.350 0.003 0.000 0.193 202 E C 1.601 178.196 176.600 -0.008 0.000 0.989 202 E CA 1.641 58.072 56.400 0.051 0.000 0.800 202 E CB -0.047 29.709 29.700 0.094 0.000 0.746 202 E HN 0.353 nan 8.360 nan 0.000 0.452 203 T N 0.641 115.173 114.554 -0.036 0.000 2.759 203 T HA -0.170 4.181 4.350 0.003 0.000 0.269 203 T C 1.753 176.451 174.700 -0.004 0.000 1.042 203 T CA 1.197 63.236 62.100 -0.101 0.000 1.140 203 T CB -0.330 68.408 68.868 -0.217 0.000 0.864 203 T HN 0.371 nan 8.240 nan 0.000 0.455 204 A N 1.492 124.302 122.820 -0.016 0.000 1.851 204 A HA 0.038 4.359 4.320 0.003 0.000 0.216 204 A C 2.638 180.119 177.584 -0.172 0.000 1.195 204 A CA 2.073 54.047 52.037 -0.104 0.000 0.622 204 A CB -1.507 17.376 19.000 -0.194 0.000 0.831 204 A HN 0.506 nan 8.150 nan 0.000 0.444 205 G N -0.054 108.650 108.800 -0.160 0.000 2.459 205 G HA2 -0.239 3.723 3.960 0.003 0.000 0.217 205 G HA3 -0.239 3.723 3.960 0.003 0.000 0.217 205 G C 1.550 176.352 174.900 -0.163 0.000 1.183 205 G CA 1.251 46.253 45.100 -0.164 0.000 0.776 205 G HN 0.493 nan 8.290 nan 0.000 0.552 206 I N 1.271 121.737 120.570 -0.173 0.000 2.099 206 I HA -0.151 4.020 4.170 0.003 0.000 0.239 206 I C 3.148 179.226 176.117 -0.066 0.000 1.066 206 I CA 1.269 62.449 61.300 -0.199 0.000 1.324 206 I CB -0.741 37.170 38.000 -0.148 0.000 1.037 206 I HN 0.261 nan 8.210 nan 0.000 0.401 207 G N 0.407 109.258 108.800 0.084 0.000 2.446 207 G HA2 -0.269 3.692 3.960 0.003 0.000 0.217 207 G HA3 -0.269 3.692 3.960 0.003 0.000 0.217 207 G C 1.863 176.716 174.900 -0.077 0.000 1.168 207 G CA 0.965 46.037 45.100 -0.046 0.000 0.771 207 G HN 0.517 nan 8.290 nan 0.000 0.551 208 A N 1.283 124.057 122.820 -0.076 0.000 1.908 208 A HA -0.082 4.240 4.320 0.003 0.000 0.218 208 A C 2.772 180.318 177.584 -0.064 0.000 1.181 208 A CA 2.852 54.842 52.037 -0.078 0.000 0.627 208 A CB -0.902 18.008 19.000 -0.150 0.000 0.818 208 A HN 0.867 nan 8.150 nan 0.000 0.445 209 S N 0.104 115.743 115.700 -0.101 0.000 2.399 209 S HA 0.026 4.498 4.470 0.003 0.000 0.231 209 S C 2.019 176.567 174.600 -0.087 0.000 1.022 209 S CA 1.388 59.512 58.200 -0.127 0.000 0.983 209 S CB -0.609 62.532 63.200 -0.098 0.000 0.803 209 S HN 0.933 nan 8.310 nan 0.000 0.480 210 A N 1.312 124.101 122.820 -0.053 0.000 1.930 210 A HA -0.045 4.277 4.320 0.003 0.000 0.217 210 A C 2.080 179.581 177.584 -0.137 0.000 1.175 210 A CA 1.679 53.609 52.037 -0.179 0.000 0.627 210 A CB -1.197 17.745 19.000 -0.097 0.000 0.815 210 A HN 0.751 nan 8.150 nan 0.000 0.443 211 H N 0.113 119.105 119.070 -0.130 0.000 2.357 211 H HA 0.073 4.631 4.556 0.003 0.000 0.301 211 H C 1.564 176.894 175.328 0.002 0.000 1.082 211 H CA 1.644 57.658 56.048 -0.056 0.000 1.342 211 H CB -0.301 29.413 29.762 -0.079 0.000 1.389 211 H HN 0.343 nan 8.280 nan 0.000 0.511 212 L N -0.135 121.042 121.223 -0.077 0.000 2.450 212 L HA -0.101 4.240 4.340 0.003 0.000 0.224 212 L C 2.104 178.983 176.870 0.014 0.000 1.149 212 L CA 0.302 55.114 54.840 -0.047 0.000 0.816 212 L CB -0.194 41.853 42.059 -0.020 0.000 0.932 212 L HN 0.217 nan 8.230 nan 0.000 0.449 213 V N 0.135 119.962 119.914 -0.145 0.000 2.626 213 V HA -0.212 3.910 4.120 0.003 0.000 0.252 213 V C 1.802 177.651 176.094 -0.408 0.000 1.067 213 V CA 1.589 63.598 62.300 -0.484 0.000 1.081 213 V CB -0.431 31.005 31.823 -0.645 0.000 0.686 213 V HN 0.598 nan 8.190 nan 0.000 0.468 214 N N -1.999 116.492 118.700 -0.348 0.000 2.397 214 N HA 0.207 4.949 4.740 0.003 0.000 0.190 214 N C 0.092 175.159 175.510 -0.738 0.000 1.099 214 N CA 0.316 53.070 53.050 -0.494 0.000 0.876 214 N CB 0.879 39.093 38.487 -0.455 0.000 1.143 214 N HN 0.404 nan 8.380 nan 0.000 0.468 215 F N 0.154 119.828 119.950 -0.460 0.000 2.691 215 F HA 0.448 4.977 4.527 0.003 0.000 0.334 215 F C 1.175 176.732 175.800 -0.404 0.000 1.107 215 F CA -0.779 56.946 58.000 -0.460 0.000 0.991 215 F CB 1.800 40.459 39.000 -0.568 0.000 1.400 215 F HN -0.431 nan 8.300 nan 0.000 0.503 216 K N -0.235 120.030 120.400 -0.225 0.000 2.438 216 K HA 0.263 4.585 4.320 0.003 0.000 0.206 216 K C 0.246 176.781 176.600 -0.109 0.000 1.081 216 K CA -0.097 56.060 56.287 -0.217 0.000 1.053 216 K CB 1.339 33.665 32.500 -0.290 0.000 0.908 216 K HN 0.688 nan 8.250 nan 0.000 0.556 217 G N 0.886 109.596 108.800 -0.151 0.000 2.325 217 G HA2 0.369 4.331 3.960 0.003 0.000 0.298 217 G HA3 0.369 4.331 3.960 0.003 0.000 0.298 217 G C -0.812 173.686 174.900 -0.670 0.000 1.134 217 G CA 0.061 45.032 45.100 -0.214 0.000 0.876 217 G HN -0.065 nan 8.290 nan 0.000 0.452 218 T N 0.697 114.808 114.554 -0.738 0.000 3.047 218 T HA 0.339 4.690 4.350 0.003 0.000 0.340 218 T C -0.877 173.874 174.700 0.084 0.000 1.421 218 T CA -0.520 61.357 62.100 -0.371 0.000 1.090 218 T CB 1.868 70.671 68.868 -0.108 0.000 1.292 218 T HN 0.280 nan 8.240 nan 0.000 0.480 219 D N 1.306 121.885 120.400 0.298 0.000 2.433 219 D HA 0.237 4.879 4.640 0.003 0.000 0.211 219 D C 0.262 176.696 176.300 0.223 0.000 1.114 219 D CA 0.205 54.402 54.000 0.328 0.000 0.837 219 D CB 0.690 41.715 40.800 0.375 0.000 0.984 219 D HN 0.474 nan 8.370 nan 0.000 0.505 220 T N 0.929 115.545 114.554 0.103 0.000 3.364 220 T HA 0.095 4.446 4.350 0.003 0.000 0.323 220 T C 1.752 176.349 174.700 -0.171 0.000 1.323 220 T CA -0.173 61.865 62.100 -0.104 0.000 1.073 220 T CB 0.806 69.535 68.868 -0.232 0.000 1.150 220 T HN -0.160 nan 8.240 nan 0.000 0.727 221 V N 2.011 121.924 119.914 -0.001 0.000 2.370 221 V HA -0.303 3.818 4.120 0.003 0.000 0.252 221 V C 2.836 178.888 176.094 -0.070 0.000 1.068 221 V CA 2.244 64.553 62.300 0.015 0.000 1.061 221 V CB -1.137 30.766 31.823 0.135 0.000 0.656 221 V HN 0.878 nan 8.190 nan 0.000 0.455 222 A N 0.679 123.394 122.820 -0.175 0.000 2.042 222 A HA -0.175 4.147 4.320 0.003 0.000 0.222 222 A C 2.389 179.883 177.584 -0.150 0.000 1.167 222 A CA 2.011 53.958 52.037 -0.150 0.000 0.649 222 A CB -1.159 17.691 19.000 -0.251 0.000 0.809 222 A HN 0.593 nan 8.150 nan 0.000 0.457 223 G N -0.252 108.431 108.800 -0.194 0.000 2.432 223 G HA2 -0.111 3.851 3.960 0.003 0.000 0.219 223 G HA3 -0.111 3.851 3.960 0.003 0.000 0.219 223 G C 1.478 176.275 174.900 -0.172 0.000 1.135 223 G CA 0.966 45.961 45.100 -0.175 0.000 0.767 223 G HN 0.484 nan 8.290 nan 0.000 0.550 224 L N 0.600 121.735 121.223 -0.147 0.000 2.005 224 L HA -0.026 4.316 4.340 0.003 0.000 0.207 224 L C 3.386 180.193 176.870 -0.106 0.000 1.072 224 L CA 1.161 55.912 54.840 -0.148 0.000 0.744 224 L CB -0.772 41.217 42.059 -0.118 0.000 0.895 224 L HN 0.261 nan 8.230 nan 0.000 0.433 225 A N 0.207 122.991 122.820 -0.060 0.000 1.940 225 A HA -0.224 4.098 4.320 0.003 0.000 0.219 225 A C 2.347 179.935 177.584 0.005 0.000 1.176 225 A CA 1.748 53.768 52.037 -0.027 0.000 0.631 225 A CB -0.762 18.236 19.000 -0.003 0.000 0.814 225 A HN 0.426 nan 8.150 nan 0.000 0.446 226 L N -0.588 120.652 121.223 0.028 0.000 2.027 226 L HA -0.114 4.228 4.340 0.003 0.000 0.206 226 L C 2.355 179.345 176.870 0.199 0.000 1.074 226 L CA 1.542 56.479 54.840 0.162 0.000 0.745 226 L CB -0.222 41.864 42.059 0.044 0.000 0.898 226 L HN 0.419 nan 8.230 nan 0.000 0.433 227 I N -0.153 120.415 120.570 -0.005 0.000 2.361 227 I HA -0.314 3.858 4.170 0.003 0.000 0.251 227 I C 2.568 178.699 176.117 0.023 0.000 1.133 227 I CA 1.293 62.548 61.300 -0.074 0.000 1.413 227 I CB -0.297 37.358 38.000 -0.574 0.000 1.073 227 I HN 0.315 nan 8.210 nan 0.000 0.424 228 K N 1.499 121.882 120.400 -0.028 0.000 2.062 228 K HA -0.218 4.104 4.320 0.003 0.000 0.205 228 K C 2.242 178.814 176.600 -0.046 0.000 1.051 228 K CA 1.386 57.656 56.287 -0.028 0.000 0.941 228 K CB 0.018 32.488 32.500 -0.050 0.000 0.719 228 K HN 0.105 nan 8.250 nan 0.000 0.440 229 K N -0.835 119.504 120.400 -0.101 0.000 2.228 229 K HA -0.103 4.219 4.320 0.003 0.000 0.202 229 K C 1.085 177.399 176.600 -0.476 0.000 1.051 229 K CA 1.118 57.216 56.287 -0.314 0.000 0.960 229 K CB 0.154 32.381 32.500 -0.455 0.000 0.743 229 K HN 0.208 nan 8.250 nan 0.000 0.458 230 Y N -2.182 118.119 120.300 0.001 0.000 2.535 230 Y HA 0.109 4.661 4.550 0.003 0.000 0.264 230 Y C 0.980 176.709 175.900 -0.285 0.000 1.087 230 Y CA -0.019 58.001 58.100 -0.133 0.000 1.285 230 Y CB 0.591 38.990 38.460 -0.102 0.000 1.200 230 Y HN -0.023 nan 8.280 nan 0.000 0.514 231 Y N -0.745 119.682 120.300 0.211 0.000 2.673 231 Y HA 0.497 5.049 4.550 0.003 0.000 0.278 231 Y C 1.278 177.284 175.900 0.177 0.000 1.127 231 Y CA 0.227 58.471 58.100 0.240 0.000 1.261 231 Y CB 0.381 39.072 38.460 0.386 0.000 1.412 231 Y HN -0.098 nan 8.280 nan 0.000 0.496 232 G N 0.972 109.934 108.800 0.270 0.000 2.722 232 G HA2 0.115 4.077 3.960 0.003 0.000 0.686 232 G HA3 0.115 4.077 3.960 0.003 0.000 0.686 232 G C -0.448 174.576 174.900 0.205 0.000 1.282 232 G CA -0.301 44.898 45.100 0.166 0.000 0.817 232 G HN 0.533 nan 8.290 nan 0.000 0.605 233 T N -1.069 113.565 114.554 0.133 0.000 2.900 233 T HA 0.715 5.066 4.350 0.003 0.000 0.303 233 T C 0.983 175.739 174.700 0.094 0.000 1.142 233 T CA -0.268 61.916 62.100 0.141 0.000 1.007 233 T CB 2.256 71.201 68.868 0.128 0.000 1.156 233 T HN 0.631 nan 8.240 nan 0.000 0.490 234 K N 0.149 120.605 120.400 0.092 0.000 2.057 234 K HA 0.021 4.342 4.320 0.003 0.000 0.206 234 K C 0.113 176.754 176.600 0.069 0.000 1.050 234 K CA 0.989 57.319 56.287 0.072 0.000 0.935 234 K CB -0.075 32.467 32.500 0.069 0.000 0.715 234 K HN 0.614 nan 8.250 nan 0.000 0.439 235 D N 0.102 120.551 120.400 0.082 0.000 2.368 235 D HA 0.009 4.651 4.640 0.003 0.000 0.240 235 D C -1.679 174.660 176.300 0.064 0.000 1.169 235 D CA -1.540 52.514 54.000 0.091 0.000 0.906 235 D CB 0.448 41.329 40.800 0.135 0.000 1.187 235 D HN -0.152 nan 8.370 nan 0.000 0.435 236 P HA -0.128 nan 4.420 nan 0.000 0.216 236 P C 0.031 177.325 177.300 -0.010 0.000 1.153 236 P CA 1.254 64.374 63.100 0.034 0.000 0.858 236 P CB 0.253 31.985 31.700 0.053 0.000 0.789 237 V N -6.605 113.280 119.914 -0.048 0.000 3.007 237 V HA 0.496 4.617 4.120 0.003 0.000 0.311 237 V C -2.145 173.804 176.094 -0.241 0.000 1.120 237 V CA -1.965 60.238 62.300 -0.163 0.000 0.980 237 V CB 1.815 33.498 31.823 -0.232 0.000 1.033 237 V HN -0.189 nan 8.190 nan 0.000 0.429 238 P HA 0.256 nan 4.420 nan 0.000 0.230 238 P C 0.582 177.713 177.300 -0.281 0.000 1.168 238 P CA 1.051 64.035 63.100 -0.194 0.000 0.793 238 P CB 0.647 32.191 31.700 -0.260 0.000 0.851 239 G N -1.178 107.345 108.800 -0.462 0.000 2.619 239 G HA2 0.609 4.570 3.960 0.003 0.000 0.296 239 G HA3 0.609 4.570 3.960 0.003 0.000 0.296 239 G C -1.967 172.577 174.900 -0.593 0.000 1.334 239 G CA -0.466 44.391 45.100 -0.405 0.000 0.934 239 G HN -0.089 nan 8.290 nan 0.000 0.476 240 Y N -0.687 119.674 120.300 0.103 0.000 2.609 240 Y HA 0.825 5.377 4.550 0.003 0.000 0.342 240 Y C 0.481 176.505 175.900 0.207 0.000 1.058 240 Y CA -0.908 57.287 58.100 0.157 0.000 1.055 240 Y CB 2.475 41.064 38.460 0.216 0.000 1.292 240 Y HN 0.724 nan 8.280 nan 0.000 0.476 241 S N 0.106 116.030 115.700 0.373 0.000 2.705 241 S HA 0.899 5.370 4.470 0.003 0.000 0.280 241 S C -1.652 173.063 174.600 0.192 0.000 1.174 241 S CA -0.378 58.034 58.200 0.353 0.000 0.823 241 S CB 1.260 64.639 63.200 0.299 0.000 1.162 241 S HN 1.013 nan 8.310 nan 0.000 0.487 242 V N -0.524 119.445 119.914 0.092 0.000 3.130 242 V HA 0.801 4.923 4.120 0.003 0.000 0.310 242 V C -3.030 172.986 176.094 -0.131 0.000 1.158 242 V CA -2.400 59.884 62.300 -0.028 0.000 1.029 242 V CB 0.452 32.240 31.823 -0.059 0.000 1.057 242 V HN 0.724 nan 8.190 nan 0.000 0.436 243 P HA 0.611 nan 4.420 nan 0.000 0.268 243 P C -0.618 176.444 177.300 -0.397 0.000 1.205 243 P CA 0.433 63.230 63.100 -0.505 0.000 0.771 243 P CB 0.802 31.788 31.700 -1.190 0.000 0.858 244 A N 1.726 124.352 122.820 -0.323 0.000 2.589 244 A HA 0.721 5.043 4.320 0.003 0.000 0.296 244 A C -0.930 176.552 177.584 -0.170 0.000 1.062 244 A CA -0.500 51.398 52.037 -0.233 0.000 0.686 244 A CB 1.328 20.202 19.000 -0.209 0.000 1.282 244 A HN 0.532 nan 8.150 nan 0.000 0.404 245 A N 0.760 123.504 122.820 -0.126 0.000 2.271 245 A HA 0.778 5.100 4.320 0.003 0.000 0.288 245 A C 0.128 177.640 177.584 -0.119 0.000 1.094 245 A CA 0.216 52.215 52.037 -0.062 0.000 0.828 245 A CB 0.358 19.354 19.000 -0.007 0.000 1.091 245 A HN 1.152 nan 8.150 nan 0.000 0.493 246 E N -1.027 119.123 120.200 -0.084 0.000 2.393 246 E HA 0.470 4.822 4.350 0.003 0.000 0.265 246 E C -0.222 176.313 176.600 -0.108 0.000 0.941 246 E CA -0.707 55.617 56.400 -0.125 0.000 0.801 246 E CB 0.612 30.277 29.700 -0.059 0.000 1.313 246 E HN 0.625 nan 8.360 nan 0.000 0.435 247 H N 0.252 119.316 119.070 -0.011 0.000 2.352 247 H HA -0.166 4.392 4.556 0.003 0.000 0.299 247 H C 2.247 177.596 175.328 0.035 0.000 1.097 247 H CA 2.862 58.907 56.048 -0.005 0.000 1.311 247 H CB 0.060 29.798 29.762 -0.039 0.000 1.377 247 H HN 0.632 nan 8.280 nan 0.000 0.504 248 S N -0.700 115.088 115.700 0.148 0.000 2.400 248 S HA -0.193 4.278 4.470 0.003 0.000 0.232 248 S C 2.090 176.783 174.600 0.155 0.000 1.025 248 S CA 1.727 60.001 58.200 0.124 0.000 0.993 248 S CB -0.611 62.638 63.200 0.081 0.000 0.808 248 S HN 0.357 nan 8.310 nan 0.000 0.478 249 T N 1.362 116.009 114.554 0.155 0.000 3.035 249 T HA 0.234 4.586 4.350 0.003 0.000 0.268 249 T C 1.356 176.253 174.700 0.329 0.000 1.109 249 T CA 0.792 63.028 62.100 0.227 0.000 1.119 249 T CB -0.180 68.793 68.868 0.174 0.000 0.900 249 T HN 0.356 nan 8.240 nan 0.000 0.503 250 I N 0.980 121.696 120.570 0.244 0.000 2.899 250 I HA 0.027 4.199 4.170 0.003 0.000 0.257 250 I C 2.834 179.133 176.117 0.303 0.000 1.115 250 I CA 1.229 62.663 61.300 0.223 0.000 1.451 250 I CB -1.593 36.495 38.000 0.147 0.000 1.251 250 I HN 0.280 nan 8.210 nan 0.000 0.456 251 T N 0.128 114.829 114.554 0.245 0.000 2.929 251 T HA -0.025 4.326 4.350 0.003 0.000 0.271 251 T C 1.905 176.770 174.700 0.276 0.000 1.085 251 T CA 1.080 63.346 62.100 0.276 0.000 1.125 251 T CB -0.408 68.573 68.868 0.189 0.000 0.874 251 T HN 0.225 nan 8.240 nan 0.000 0.494 252 A N 0.381 123.358 122.820 0.262 0.000 2.070 252 A HA 0.079 4.401 4.320 0.003 0.000 0.220 252 A C 1.800 179.455 177.584 0.119 0.000 1.159 252 A CA 0.785 52.908 52.037 0.144 0.000 0.656 252 A CB -1.134 17.901 19.000 0.059 0.000 0.800 252 A HN 0.746 nan 8.150 nan 0.000 0.453 253 W N -0.585 120.757 121.300 0.071 0.000 2.800 253 W HA 0.378 5.039 4.660 0.003 0.000 0.249 253 W C 1.249 177.871 176.519 0.173 0.000 1.294 253 W CA 1.139 58.531 57.345 0.078 0.000 1.402 253 W CB -0.331 29.170 29.460 0.069 0.000 1.126 253 W HN 0.626 nan 8.180 nan 0.000 0.652 254 G N 0.570 109.568 108.800 0.330 0.000 2.784 254 G HA2 -0.238 3.724 3.960 0.003 0.000 0.686 254 G HA3 -0.238 3.724 3.960 0.003 0.000 0.686 254 G C 0.723 175.656 174.900 0.054 0.000 1.156 254 G CA -0.364 44.858 45.100 0.204 0.000 0.757 254 G HN 0.266 nan 8.290 nan 0.000 0.642 255 K N -0.033 120.298 120.400 -0.114 0.000 2.173 255 K HA -0.155 4.167 4.320 0.003 0.000 0.207 255 K C 1.032 177.300 176.600 -0.554 0.000 1.046 255 K CA 2.093 58.080 56.287 -0.500 0.000 0.929 255 K CB 0.030 32.216 32.500 -0.523 0.000 0.720 255 K HN 0.368 nan 8.250 nan 0.000 0.453 256 D N 0.428 120.511 120.400 -0.528 0.000 2.340 256 D HA -0.010 4.632 4.640 0.003 0.000 0.220 256 D C 0.115 176.013 176.300 -0.670 0.000 1.039 256 D CA 0.653 54.284 54.000 -0.615 0.000 0.866 256 D CB 0.104 40.521 40.800 -0.639 0.000 0.913 256 D HN 0.580 nan 8.370 nan 0.000 0.523 257 H N -0.552 118.475 119.070 -0.071 0.000 2.492 257 H HA 0.182 4.739 4.556 0.003 0.000 0.264 257 H C 1.347 176.593 175.328 -0.137 0.000 1.150 257 H CA -0.244 55.779 56.048 -0.041 0.000 0.962 257 H CB 0.792 30.618 29.762 0.106 0.000 1.766 257 H HN -0.006 nan 8.280 nan 0.000 0.589 258 E N 2.002 122.101 120.200 -0.168 0.000 2.085 258 E HA -0.247 4.105 4.350 0.003 0.000 0.194 258 E C 2.053 178.193 176.600 -0.767 0.000 0.994 258 E CA 1.171 57.334 56.400 -0.395 0.000 0.801 258 E CB 0.233 29.717 29.700 -0.360 0.000 0.743 258 E HN 0.405 nan 8.360 nan 0.000 0.453 259 K N 0.306 120.358 120.400 -0.581 0.000 2.063 259 K HA -0.200 4.121 4.320 0.003 0.000 0.208 259 K C 1.591 177.976 176.600 -0.358 0.000 1.048 259 K CA 1.941 57.923 56.287 -0.509 0.000 0.928 259 K CB 0.012 32.345 32.500 -0.277 0.000 0.713 259 K HN 0.097 nan 8.250 nan 0.000 0.442 260 D N 0.289 120.519 120.400 -0.283 0.000 2.178 260 D HA -0.126 4.515 4.640 0.003 0.000 0.201 260 D C 1.758 177.594 176.300 -0.774 0.000 0.980 260 D CA 1.255 55.072 54.000 -0.305 0.000 0.842 260 D CB -0.159 40.601 40.800 -0.066 0.000 0.948 260 D HN 0.384 nan 8.370 nan 0.000 0.472 261 A N 0.766 122.965 122.820 -1.036 0.000 1.855 261 A HA -0.154 4.167 4.320 0.003 0.000 0.215 261 A C 1.992 179.352 177.584 -0.372 0.000 1.191 261 A CA 0.832 52.049 52.037 -1.367 0.000 0.613 261 A CB -0.864 17.533 19.000 -1.006 0.000 0.829 261 A HN 0.062 nan 8.150 nan 0.000 0.442 262 F N 0.221 119.932 119.950 -0.398 0.000 2.091 262 F HA -0.184 4.344 4.527 0.003 0.000 0.299 262 F C 2.388 178.125 175.800 -0.104 0.000 1.103 262 F CA 1.439 59.295 58.000 -0.239 0.000 1.228 262 F CB -1.109 37.494 39.000 -0.660 0.000 0.984 262 F HN 0.514 nan 8.300 nan 0.000 0.477 263 E N -0.990 119.227 120.200 0.028 0.000 2.047 263 E HA -0.250 4.102 4.350 0.003 0.000 0.191 263 E C 2.451 179.075 176.600 0.041 0.000 0.987 263 E CA 1.192 57.612 56.400 0.033 0.000 0.799 263 E CB -0.441 29.255 29.700 -0.006 0.000 0.752 263 E HN 0.436 nan 8.360 nan 0.000 0.449 264 H N 0.673 119.677 119.070 -0.109 0.000 2.387 264 H HA -0.119 4.439 4.556 0.003 0.000 0.299 264 H C 2.070 177.432 175.328 0.056 0.000 1.099 264 H CA 1.823 57.860 56.048 -0.019 0.000 1.315 264 H CB -0.024 29.720 29.762 -0.031 0.000 1.380 264 H HN 0.279 nan 8.280 nan 0.000 0.513 265 I N 0.867 121.533 120.570 0.161 0.000 2.233 265 I HA -0.214 3.958 4.170 0.003 0.000 0.243 265 I C 2.858 179.091 176.117 0.194 0.000 1.093 265 I CA 1.127 62.564 61.300 0.229 0.000 1.380 265 I CB -0.214 37.954 38.000 0.281 0.000 1.067 265 I HN 0.153 nan 8.210 nan 0.000 0.413 266 V N -2.362 117.648 119.914 0.161 0.000 2.626 266 V HA -0.162 3.959 4.120 0.003 0.000 0.252 266 V C 2.160 178.284 176.094 0.051 0.000 1.067 266 V CA 2.049 64.426 62.300 0.128 0.000 1.081 266 V CB -1.290 30.621 31.823 0.147 0.000 0.686 266 V HN 0.340 nan 8.190 nan 0.000 0.468 267 T N -0.307 114.239 114.554 -0.013 0.000 2.942 267 T HA -0.076 4.275 4.350 0.003 0.000 0.265 267 T C 2.007 176.608 174.700 -0.165 0.000 1.062 267 T CA 1.452 63.506 62.100 -0.076 0.000 1.139 267 T CB -0.235 68.582 68.868 -0.085 0.000 0.883 267 T HN 0.480 nan 8.240 nan 0.000 0.468 268 Q N 0.172 119.802 119.800 -0.283 0.000 2.119 268 Q HA 0.058 4.399 4.340 0.003 0.000 0.201 268 Q C 0.272 175.889 176.000 -0.639 0.000 0.972 268 Q CA 1.007 56.500 55.803 -0.516 0.000 0.847 268 Q CB -0.087 28.236 28.738 -0.691 0.000 0.903 268 Q HN 0.561 nan 8.270 nan 0.000 0.433 269 F N 0.498 120.424 119.950 -0.041 0.000 2.664 269 F HA 0.163 4.691 4.527 0.003 0.000 0.322 269 F C 1.246 177.025 175.800 -0.035 0.000 1.324 269 F CA -0.413 57.570 58.000 -0.029 0.000 1.154 269 F CB 0.455 39.442 39.000 -0.022 0.000 1.236 269 F HN -0.077 nan 8.300 nan 0.000 0.532 270 S N -1.338 114.390 115.700 0.046 0.000 2.489 270 S HA -0.105 4.366 4.470 0.003 0.000 0.228 270 S C 1.537 176.153 174.600 0.026 0.000 0.995 270 S CA 0.853 59.068 58.200 0.024 0.000 0.934 270 S CB -0.244 62.949 63.200 -0.012 0.000 0.771 270 S HN 0.391 nan 8.310 nan 0.000 0.522 271 S N 0.392 116.116 115.700 0.041 0.000 2.650 271 S HA 0.516 4.988 4.470 0.003 0.000 0.240 271 S C 0.190 174.812 174.600 0.036 0.000 1.007 271 S CA -0.043 58.175 58.200 0.030 0.000 0.984 271 S CB -0.054 63.158 63.200 0.020 0.000 0.910 271 S HN 0.743 nan 8.310 nan 0.000 0.509 272 V N -3.338 116.611 119.914 0.059 0.000 3.160 272 V HA 0.770 4.892 4.120 0.003 0.000 0.310 272 V C -3.432 172.663 176.094 0.002 0.000 1.181 272 V CA -3.062 59.260 62.300 0.036 0.000 1.047 272 V CB 0.983 32.848 31.823 0.071 0.000 1.068 272 V HN -0.096 nan 8.190 nan 0.000 0.441 273 P HA 0.410 nan 4.420 nan 0.000 0.271 273 P C -1.007 176.224 177.300 -0.116 0.000 1.216 273 P CA 0.087 63.137 63.100 -0.084 0.000 0.776 273 P CB 1.112 32.751 31.700 -0.102 0.000 0.881 274 V N 2.547 122.378 119.914 -0.138 0.000 2.668 274 V HA 0.456 4.578 4.120 0.003 0.000 0.304 274 V C -0.729 175.241 176.094 -0.206 0.000 1.071 274 V CA -0.493 61.697 62.300 -0.183 0.000 0.894 274 V CB 2.001 33.759 31.823 -0.109 0.000 1.008 274 V HN 0.565 nan 8.190 nan 0.000 0.425 275 S N 5.895 121.466 115.700 -0.214 0.000 2.480 275 S HA 0.768 5.239 4.470 0.003 0.000 0.286 275 S C -0.916 173.563 174.600 -0.202 0.000 1.180 275 S CA -0.406 57.666 58.200 -0.215 0.000 1.075 275 S CB 1.330 64.421 63.200 -0.182 0.000 0.996 275 S HN 0.884 nan 8.310 nan 0.000 0.487 276 V N 5.718 125.493 119.914 -0.232 0.000 2.380 276 V HA 0.365 4.487 4.120 0.003 0.000 0.286 276 V C 0.141 176.126 176.094 -0.181 0.000 1.015 276 V CA -0.955 61.235 62.300 -0.183 0.000 0.834 276 V CB 1.362 33.081 31.823 -0.173 0.000 1.009 276 V HN 0.813 nan 8.190 nan 0.000 0.428 277 V N 5.098 124.916 119.914 -0.161 0.000 2.540 277 V HA 0.119 4.240 4.120 0.003 0.000 0.297 277 V C 1.087 177.150 176.094 -0.052 0.000 1.024 277 V CA 1.127 63.323 62.300 -0.174 0.000 1.105 277 V CB 1.589 33.185 31.823 -0.378 0.000 0.938 277 V HN 1.012 nan 8.190 nan 0.000 0.482 278 S N 3.888 119.598 115.700 0.017 0.000 2.663 278 S HA 0.168 4.640 4.470 0.003 0.000 0.243 278 S C 0.552 175.241 174.600 0.147 0.000 1.009 278 S CA 0.106 58.427 58.200 0.201 0.000 0.988 278 S CB -0.031 63.327 63.200 0.263 0.000 0.896 278 S HN 1.011 nan 8.310 nan 0.000 0.502 279 D N 0.316 120.757 120.400 0.069 0.000 2.462 279 D HA 0.195 4.837 4.640 0.003 0.000 0.221 279 D C 0.871 177.164 176.300 -0.012 0.000 1.173 279 D CA -0.069 53.944 54.000 0.021 0.000 0.831 279 D CB -0.196 40.611 40.800 0.010 0.000 1.001 279 D HN 0.007 nan 8.370 nan 0.000 0.499 280 S N -0.184 115.469 115.700 -0.078 0.000 2.387 280 S HA -0.166 4.306 4.470 0.003 0.000 0.230 280 S C 0.825 175.009 174.600 -0.694 0.000 1.035 280 S CA 1.396 59.353 58.200 -0.406 0.000 1.014 280 S CB -0.257 62.504 63.200 -0.732 0.000 0.836 280 S HN 0.559 nan 8.310 nan 0.000 0.466 281 Y N -0.920 119.400 120.300 0.034 0.000 2.784 281 Y HA 0.402 4.954 4.550 0.003 0.000 0.267 281 Y C 0.233 176.124 175.900 -0.015 0.000 1.117 281 Y CA -0.508 57.590 58.100 -0.005 0.000 1.231 281 Y CB 0.827 39.270 38.460 -0.029 0.000 1.441 281 Y HN 0.041 nan 8.280 nan 0.000 0.469 282 D N 0.279 120.747 120.400 0.113 0.000 2.318 282 D HA 0.107 4.749 4.640 0.003 0.000 0.233 282 D C 0.215 176.497 176.300 -0.030 0.000 1.348 282 D CA -0.134 53.884 54.000 0.030 0.000 0.983 282 D CB 1.329 42.176 40.800 0.078 0.000 1.416 282 D HN 0.188 nan 8.370 nan 0.000 0.558 283 I N 3.940 124.394 120.570 -0.193 0.000 2.208 283 I HA -0.229 3.942 4.170 0.003 0.000 0.245 283 I C 1.254 177.268 176.117 -0.171 0.000 1.097 283 I CA 1.767 62.931 61.300 -0.228 0.000 1.363 283 I CB -0.267 37.483 38.000 -0.418 0.000 1.051 283 I HN 0.453 nan 8.210 nan 0.000 0.413 284 Y N -0.108 120.258 120.300 0.110 0.000 2.242 284 Y HA -0.214 4.337 4.550 0.003 0.000 0.291 284 Y C 2.527 178.497 175.900 0.117 0.000 1.137 284 Y CA 1.334 59.497 58.100 0.106 0.000 1.181 284 Y CB -0.816 37.692 38.460 0.080 0.000 0.989 284 Y HN 0.352 nan 8.280 nan 0.000 0.527 285 N N 0.841 119.658 118.700 0.196 0.000 2.120 285 N HA -0.201 4.541 4.740 0.003 0.000 0.188 285 N C 1.876 177.469 175.510 0.138 0.000 1.024 285 N CA 1.512 54.648 53.050 0.143 0.000 0.852 285 N CB -0.391 38.150 38.487 0.091 0.000 1.003 285 N HN 0.263 nan 8.380 nan 0.000 0.424 286 A N -0.120 122.790 122.820 0.150 0.000 1.908 286 A HA -0.167 4.155 4.320 0.003 0.000 0.218 286 A C 2.625 180.393 177.584 0.307 0.000 1.181 286 A CA 1.654 53.809 52.037 0.196 0.000 0.627 286 A CB -1.199 17.996 19.000 0.325 0.000 0.818 286 A HN 0.599 nan 8.150 nan 0.000 0.445 287 C N -1.461 118.061 119.300 0.369 0.000 2.466 287 C HA 0.011 4.473 4.460 0.003 0.000 0.278 287 C C 2.665 177.880 174.990 0.375 0.000 1.288 287 C CA 1.054 60.339 59.018 0.445 0.000 1.722 287 C CB -0.957 26.981 27.740 0.329 0.000 2.017 287 C HN 0.779 nan 8.230 nan 0.000 0.488 288 E N 0.665 121.029 120.200 0.274 0.000 2.021 288 E HA -0.134 4.217 4.350 0.003 0.000 0.189 288 E C 2.077 178.775 176.600 0.163 0.000 0.980 288 E CA 0.896 57.421 56.400 0.208 0.000 0.803 288 E CB 0.117 29.918 29.700 0.168 0.000 0.766 288 E HN 0.405 nan 8.360 nan 0.000 0.449 289 K N 0.363 120.842 120.400 0.132 0.000 2.078 289 K HA 0.005 4.326 4.320 0.003 0.000 0.203 289 K C 2.241 178.880 176.600 0.065 0.000 1.043 289 K CA 0.427 56.763 56.287 0.080 0.000 0.960 289 K CB -0.157 32.370 32.500 0.046 0.000 0.761 289 K HN 0.202 nan 8.250 nan 0.000 0.448 290 I N -0.323 120.268 120.570 0.036 0.000 2.094 290 I HA -0.204 3.967 4.170 0.003 0.000 0.234 290 I C 2.387 178.528 176.117 0.040 0.000 1.063 290 I CA 1.390 62.653 61.300 -0.062 0.000 1.328 290 I CB -1.521 36.332 38.000 -0.245 0.000 1.058 290 I HN 0.191 nan 8.210 nan 0.000 0.400 291 W N 1.038 122.490 121.300 0.254 0.000 2.381 291 W HA -0.022 4.639 4.660 0.003 0.000 0.301 291 W C 2.571 179.292 176.519 0.336 0.000 1.205 291 W CA 0.751 58.256 57.345 0.267 0.000 1.285 291 W CB -0.789 28.807 29.460 0.227 0.000 1.133 291 W HN 0.193 nan 8.180 nan 0.000 0.521 292 G N -0.281 108.813 108.800 0.490 0.000 2.650 292 G HA2 -0.043 3.919 3.960 0.003 0.000 0.214 292 G HA3 -0.043 3.919 3.960 0.003 0.000 0.214 292 G C 1.021 175.922 174.900 0.003 0.000 1.136 292 G CA 0.938 46.146 45.100 0.180 0.000 0.789 292 G HN 0.323 nan 8.290 nan 0.000 0.536 293 E N -0.616 119.637 120.200 0.087 0.000 3.823 293 E HA 0.005 4.357 4.350 0.003 0.000 0.225 293 E C 1.200 177.858 176.600 0.097 0.000 1.257 293 E CA -0.119 56.312 56.400 0.052 0.000 1.684 293 E CB 0.016 29.739 29.700 0.038 0.000 1.550 293 E HN 0.006 nan 8.360 nan 0.000 0.709 294 D N 1.490 121.945 120.400 0.091 0.000 2.123 294 D HA -0.100 4.541 4.640 0.003 0.000 0.196 294 D C 1.674 178.088 176.300 0.191 0.000 0.992 294 D CA 1.248 55.309 54.000 0.102 0.000 0.833 294 D CB 0.218 41.038 40.800 0.033 0.000 0.954 294 D HN 0.140 nan 8.370 nan 0.000 0.455 295 L N -0.040 121.272 121.223 0.149 0.000 2.857 295 L HA 0.293 4.635 4.340 0.003 0.000 0.249 295 L C 2.015 178.917 176.870 0.053 0.000 1.172 295 L CA -0.274 54.602 54.840 0.060 0.000 0.980 295 L CB 0.332 42.436 42.059 0.075 0.000 1.299 295 L HN -0.139 nan 8.230 nan 0.000 0.535 296 R N 1.048 121.661 120.500 0.187 0.000 2.103 296 R HA -0.227 4.115 4.340 0.003 0.000 0.242 296 R C 2.477 178.834 176.300 0.094 0.000 1.142 296 R CA 2.245 58.449 56.100 0.173 0.000 0.960 296 R CB -0.237 30.079 30.300 0.026 0.000 0.858 296 R HN 0.567 nan 8.270 nan 0.000 0.439 297 H N -0.191 118.910 119.070 0.051 0.000 2.456 297 H HA -0.108 4.450 4.556 0.003 0.000 0.296 297 H C 1.786 177.123 175.328 0.014 0.000 1.079 297 H CA 1.236 57.294 56.048 0.016 0.000 1.322 297 H CB -0.444 29.325 29.762 0.011 0.000 1.388 297 H HN 0.327 nan 8.280 nan 0.000 0.538 298 L N 0.166 121.102 121.223 -0.479 0.000 2.492 298 L HA 0.002 4.344 4.340 0.003 0.000 0.223 298 L C 1.878 178.676 176.870 -0.120 0.000 1.132 298 L CA -0.046 54.635 54.840 -0.264 0.000 0.850 298 L CB 0.021 41.916 42.059 -0.273 0.000 0.966 298 L HN 0.163 nan 8.230 nan 0.000 0.454 299 I N -0.436 120.084 120.570 -0.083 0.000 2.685 299 I HA -0.072 4.100 4.170 0.003 0.000 0.251 299 I C 2.553 178.381 176.117 -0.481 0.000 1.102 299 I CA 1.071 62.303 61.300 -0.113 0.000 1.442 299 I CB -0.982 37.085 38.000 0.111 0.000 1.194 299 I HN 0.085 nan 8.210 nan 0.000 0.448 300 V N 0.156 119.778 119.914 -0.488 0.000 3.026 300 V HA -0.122 4.000 4.120 0.003 0.000 0.265 300 V C 2.211 177.952 176.094 -0.588 0.000 1.121 300 V CA 1.822 63.568 62.300 -0.923 0.000 1.142 300 V CB -1.511 30.164 31.823 -0.248 0.000 0.730 300 V HN 0.481 nan 8.190 nan 0.000 0.503 301 S N -0.867 114.640 115.700 -0.321 0.000 2.501 301 S HA 0.188 4.660 4.470 0.003 0.000 0.220 301 S C 1.140 175.669 174.600 -0.117 0.000 0.997 301 S CA -0.352 57.757 58.200 -0.152 0.000 0.919 301 S CB -0.281 62.876 63.200 -0.072 0.000 0.778 301 S HN 0.656 nan 8.310 nan 0.000 0.523 302 R N 2.517 122.921 120.500 -0.160 0.000 2.694 302 R HA 0.290 4.631 4.340 0.003 0.000 0.268 302 R C 0.648 176.969 176.300 0.034 0.000 1.061 302 R CA 0.329 56.401 56.100 -0.048 0.000 1.133 302 R CB 0.422 30.704 30.300 -0.030 0.000 1.020 302 R HN 0.518 nan 8.270 nan 0.000 0.475 303 S N 0.224 115.946 115.700 0.036 0.000 2.632 303 S HA 0.052 4.524 4.470 0.003 0.000 0.267 303 S C 1.037 175.672 174.600 0.059 0.000 1.276 303 S CA -0.644 57.586 58.200 0.049 0.000 0.998 303 S CB 1.668 64.882 63.200 0.023 0.000 0.953 303 S HN 0.550 nan 8.310 nan 0.000 0.547 304 T N 1.625 116.207 114.554 0.046 0.000 2.881 304 T HA -0.080 4.272 4.350 0.003 0.000 0.270 304 T C 1.463 176.155 174.700 -0.014 0.000 1.068 304 T CA 1.546 63.657 62.100 0.017 0.000 1.131 304 T CB -0.331 68.540 68.868 0.004 0.000 0.871 304 T HN 0.722 nan 8.240 nan 0.000 0.479 305 Q N 0.165 119.956 119.800 -0.015 0.000 2.365 305 Q HA 0.401 4.743 4.340 0.003 0.000 0.203 305 Q C 0.624 176.601 176.000 -0.039 0.000 0.929 305 Q CA -0.032 55.750 55.803 -0.036 0.000 0.948 305 Q CB 0.466 29.186 28.738 -0.031 0.000 1.043 305 Q HN 0.363 nan 8.270 nan 0.000 0.505 306 A N 1.913 124.718 122.820 -0.025 0.000 3.474 306 A HA 0.306 4.628 4.320 0.003 0.000 0.251 306 A C -2.658 174.909 177.584 -0.029 0.000 1.062 306 A CA -1.021 51.000 52.037 -0.027 0.000 0.945 306 A CB 0.458 19.454 19.000 -0.006 0.000 1.296 306 A HN -0.034 nan 8.150 nan 0.000 0.592 307 P HA 0.398 nan 4.420 nan 0.000 0.276 307 P C -0.275 176.949 177.300 -0.127 0.000 1.261 307 P CA -0.365 62.698 63.100 -0.062 0.000 0.800 307 P CB 1.206 32.849 31.700 -0.095 0.000 1.066 308 L N 1.588 122.702 121.223 -0.182 0.000 2.305 308 L HA 0.399 4.741 4.340 0.003 0.000 0.281 308 L C -0.462 176.190 176.870 -0.364 0.000 1.085 308 L CA -0.161 54.488 54.840 -0.318 0.000 0.813 308 L CB -0.259 41.512 42.059 -0.480 0.000 1.157 308 L HN 0.180 nan 8.230 nan 0.000 0.436 309 I N 6.691 127.048 120.570 -0.355 0.000 2.359 309 I HA 0.304 4.475 4.170 0.003 0.000 0.284 309 I C -0.185 175.704 176.117 -0.380 0.000 1.018 309 I CA -0.547 60.556 61.300 -0.328 0.000 1.173 309 I CB 0.932 38.786 38.000 -0.242 0.000 1.326 309 I HN 0.482 nan 8.210 nan 0.000 0.462 310 I N 5.794 126.107 120.570 -0.430 0.000 2.556 310 I HA 0.153 4.325 4.170 0.003 0.000 0.284 310 I C 0.515 176.476 176.117 -0.260 0.000 1.114 310 I CA 0.059 61.115 61.300 -0.407 0.000 1.418 310 I CB 0.595 38.352 38.000 -0.406 0.000 1.394 310 I HN 0.649 nan 8.210 nan 0.000 0.552 311 R N 8.835 129.216 120.500 -0.197 0.000 2.358 311 R HA 0.403 4.745 4.340 0.003 0.000 0.309 311 R C -2.656 173.594 176.300 -0.083 0.000 1.026 311 R CA -1.430 54.590 56.100 -0.133 0.000 0.909 311 R CB 1.542 31.771 30.300 -0.119 0.000 1.153 311 R HN 0.342 nan 8.270 nan 0.000 0.515 312 P HA 0.173 nan 4.420 nan 0.000 0.276 312 P C -0.821 176.479 177.300 -0.000 0.000 1.252 312 P CA -0.077 63.001 63.100 -0.036 0.000 0.802 312 P CB 1.237 32.914 31.700 -0.038 0.000 1.035 313 D N -1.130 119.289 120.400 0.031 0.000 2.704 313 D HA 0.155 4.796 4.640 0.003 0.000 0.291 313 D C -0.843 175.494 176.300 0.062 0.000 1.610 313 D CA -0.081 53.964 54.000 0.074 0.000 0.807 313 D CB 0.069 40.959 40.800 0.149 0.000 1.233 313 D HN 0.380 nan 8.370 nan 0.000 0.445 314 S N -1.838 113.881 115.700 0.033 0.000 2.595 314 S HA 0.763 5.235 4.470 0.003 0.000 0.270 314 S C 0.324 174.939 174.600 0.026 0.000 1.145 314 S CA -0.344 57.869 58.200 0.022 0.000 0.825 314 S CB 1.353 64.555 63.200 0.002 0.000 1.107 314 S HN 0.743 nan 8.310 nan 0.000 0.461 315 G N 1.460 110.281 108.800 0.034 0.000 2.760 315 G HA2 -0.093 3.869 3.960 0.003 0.000 0.246 315 G HA3 -0.093 3.869 3.960 0.003 0.000 0.246 315 G C -0.500 174.434 174.900 0.057 0.000 1.359 315 G CA -0.217 44.915 45.100 0.054 0.000 0.861 315 G HN 1.390 nan 8.290 nan 0.000 0.541 316 N N 1.164 119.904 118.700 0.066 0.000 2.447 316 N HA 0.384 5.126 4.740 0.003 0.000 0.263 316 N C -0.551 174.996 175.510 0.062 0.000 1.226 316 N CA -0.414 52.671 53.050 0.058 0.000 0.906 316 N CB 1.030 39.552 38.487 0.058 0.000 1.060 316 N HN 0.200 nan 8.380 nan 0.000 0.468 317 P HA -0.241 nan 4.420 nan 0.000 0.214 317 P C 1.422 178.761 177.300 0.065 0.000 1.169 317 P CA 1.007 64.144 63.100 0.063 0.000 0.908 317 P CB 0.139 31.878 31.700 0.064 0.000 0.791 318 L N -0.506 120.753 121.223 0.059 0.000 2.005 318 L HA -0.207 4.135 4.340 0.003 0.000 0.207 318 L C 2.140 179.042 176.870 0.054 0.000 1.072 318 L CA 2.215 57.089 54.840 0.056 0.000 0.744 318 L CB -1.001 41.086 42.059 0.047 0.000 0.895 318 L HN -0.050 nan 8.230 nan 0.000 0.433 319 D N -0.898 119.537 120.400 0.058 0.000 2.126 319 D HA -0.240 4.402 4.640 0.003 0.000 0.190 319 D C 1.877 178.227 176.300 0.083 0.000 1.001 319 D CA 2.340 56.377 54.000 0.062 0.000 0.841 319 D CB 0.186 41.024 40.800 0.064 0.000 0.949 319 D HN 0.301 nan 8.370 nan 0.000 0.446 320 T N -0.731 113.890 114.554 0.112 0.000 2.746 320 T HA -0.138 4.214 4.350 0.003 0.000 0.267 320 T C 2.061 176.828 174.700 0.112 0.000 1.039 320 T CA 1.054 63.258 62.100 0.174 0.000 1.142 320 T CB -0.440 68.504 68.868 0.128 0.000 0.866 320 T HN 0.001 nan 8.240 nan 0.000 0.444 321 V N 1.529 121.465 119.914 0.036 0.000 2.287 321 V HA -0.138 3.984 4.120 0.003 0.000 0.248 321 V C 2.516 178.555 176.094 -0.092 0.000 1.053 321 V CA 1.529 63.803 62.300 -0.044 0.000 1.027 321 V CB -0.636 31.154 31.823 -0.054 0.000 0.646 321 V HN 0.450 nan 8.190 nan 0.000 0.447 322 L N -0.712 120.486 121.223 -0.041 0.000 2.046 322 L HA -0.222 4.119 4.340 0.003 0.000 0.208 322 L C 2.607 179.461 176.870 -0.026 0.000 1.077 322 L CA 1.799 56.614 54.840 -0.042 0.000 0.747 322 L CB -0.665 41.423 42.059 0.048 0.000 0.896 322 L HN 0.311 nan 8.230 nan 0.000 0.432 323 K N -0.312 120.092 120.400 0.006 0.000 2.026 323 K HA -0.153 4.169 4.320 0.003 0.000 0.208 323 K C 2.045 178.669 176.600 0.039 0.000 1.048 323 K CA 1.278 57.551 56.287 -0.022 0.000 0.929 323 K CB -0.296 32.120 32.500 -0.140 0.000 0.713 323 K HN 0.074 nan 8.250 nan 0.000 0.439 324 V N 2.013 121.987 119.914 0.099 0.000 2.332 324 V HA -0.268 3.853 4.120 0.003 0.000 0.248 324 V C 2.238 178.291 176.094 -0.067 0.000 1.055 324 V CA 1.707 64.050 62.300 0.073 0.000 1.038 324 V CB -0.429 31.399 31.823 0.009 0.000 0.651 324 V HN 0.287 nan 8.190 nan 0.000 0.450 325 L N 0.231 121.308 121.223 -0.244 0.000 2.083 325 L HA -0.192 4.150 4.340 0.003 0.000 0.209 325 L C 2.680 179.451 176.870 -0.165 0.000 1.083 325 L CA 1.990 56.513 54.840 -0.528 0.000 0.752 325 L CB -0.692 40.593 42.059 -1.289 0.000 0.899 325 L HN 0.552 nan 8.230 nan 0.000 0.433 326 E N 0.149 120.387 120.200 0.064 0.000 2.208 326 E HA -0.155 4.197 4.350 0.003 0.000 0.193 326 E C 2.159 178.866 176.600 0.179 0.000 0.988 326 E CA 0.888 57.434 56.400 0.243 0.000 0.828 326 E CB -0.180 29.645 29.700 0.209 0.000 0.763 326 E HN 0.514 nan 8.360 nan 0.000 0.478 327 I N 1.316 121.964 120.570 0.130 0.000 2.233 327 I HA -0.220 3.952 4.170 0.003 0.000 0.243 327 I C 2.443 178.689 176.117 0.215 0.000 1.093 327 I CA 0.930 62.325 61.300 0.158 0.000 1.380 327 I CB -0.149 37.957 38.000 0.176 0.000 1.067 327 I HN 0.117 nan 8.210 nan 0.000 0.413 328 L N 0.317 121.662 121.223 0.202 0.000 2.083 328 L HA -0.119 4.222 4.340 0.003 0.000 0.209 328 L C 2.584 179.678 176.870 0.373 0.000 1.083 328 L CA 1.453 56.473 54.840 0.300 0.000 0.752 328 L CB -1.187 40.905 42.059 0.054 0.000 0.899 328 L HN 0.314 nan 8.230 nan 0.000 0.433 329 G N -0.237 108.747 108.800 0.308 0.000 2.509 329 G HA2 -0.191 3.771 3.960 0.003 0.000 0.218 329 G HA3 -0.191 3.771 3.960 0.003 0.000 0.218 329 G C 1.703 176.756 174.900 0.255 0.000 1.124 329 G CA 0.318 45.631 45.100 0.356 0.000 0.776 329 G HN 0.320 nan 8.290 nan 0.000 0.547 330 K N -0.235 120.297 120.400 0.220 0.000 2.314 330 K HA 0.076 4.397 4.320 0.003 0.000 0.198 330 K C 1.736 178.402 176.600 0.109 0.000 1.045 330 K CA 0.437 56.811 56.287 0.145 0.000 0.988 330 K CB 0.218 32.791 32.500 0.121 0.000 0.783 330 K HN 0.066 nan 8.250 nan 0.000 0.484 331 K N -0.313 120.170 120.400 0.138 0.000 2.367 331 K HA 0.184 4.505 4.320 0.003 0.000 0.195 331 K C 0.088 176.511 176.600 -0.295 0.000 1.060 331 K CA 0.335 56.573 56.287 -0.081 0.000 1.022 331 K CB 0.524 32.938 32.500 -0.143 0.000 0.894 331 K HN -0.064 nan 8.250 nan 0.000 0.540 332 F N 1.247 121.277 119.950 0.133 0.000 2.593 332 F HA 0.372 4.900 4.527 0.003 0.000 0.320 332 F C -2.263 173.609 175.800 0.120 0.000 1.060 332 F CA -2.961 55.130 58.000 0.152 0.000 0.940 332 F CB 0.918 40.023 39.000 0.175 0.000 1.268 332 F HN -0.317 nan 8.300 nan 0.000 0.475 333 P HA 0.060 nan 4.420 nan 0.000 0.263 333 P C -0.651 176.730 177.300 0.136 0.000 1.247 333 P CA 0.180 63.387 63.100 0.178 0.000 0.876 333 P CB 0.423 32.225 31.700 0.170 0.000 0.928 334 V N 4.453 124.443 119.914 0.126 0.000 2.408 334 V HA 0.260 4.381 4.120 0.003 0.000 0.267 334 V C 0.439 176.558 176.094 0.043 0.000 1.047 334 V CA 0.273 62.636 62.300 0.104 0.000 0.937 334 V CB 0.854 32.756 31.823 0.132 0.000 0.999 334 V HN 0.484 nan 8.190 nan 0.000 0.472 335 T N 4.812 119.384 114.554 0.029 0.000 2.888 335 T HA 0.468 4.820 4.350 0.003 0.000 0.283 335 T C -0.436 174.260 174.700 -0.008 0.000 1.013 335 T CA -0.373 61.731 62.100 0.008 0.000 0.938 335 T CB 1.331 70.202 68.868 0.006 0.000 1.298 335 T HN 0.917 nan 8.240 nan 0.000 0.580 336 E N 0.486 120.681 120.200 -0.008 0.000 2.275 336 E HA 0.328 4.679 4.350 0.003 0.000 0.270 336 E C -0.585 176.022 176.600 0.012 0.000 0.882 336 E CA -0.815 55.578 56.400 -0.012 0.000 0.758 336 E CB 1.169 30.846 29.700 -0.039 0.000 1.195 336 E HN 0.819 nan 8.360 nan 0.000 0.419 337 N N 1.095 119.820 118.700 0.040 0.000 2.413 337 N HA 0.057 4.799 4.740 0.003 0.000 0.266 337 N C 0.729 176.267 175.510 0.046 0.000 1.238 337 N CA -0.149 52.930 53.050 0.047 0.000 0.972 337 N CB 1.037 39.564 38.487 0.067 0.000 1.210 337 N HN 0.374 nan 8.380 nan 0.000 0.547 338 S N -1.324 114.400 115.700 0.039 0.000 2.641 338 S HA -0.082 4.389 4.470 0.003 0.000 0.239 338 S C 1.045 175.674 174.600 0.049 0.000 0.972 338 S CA 0.676 58.896 58.200 0.033 0.000 0.954 338 S CB -0.245 62.970 63.200 0.024 0.000 0.767 338 S HN 0.598 nan 8.310 nan 0.000 0.539 339 K N 0.183 120.637 120.400 0.090 0.000 2.402 339 K HA 0.401 4.722 4.320 0.003 0.000 0.203 339 K C 1.237 177.925 176.600 0.147 0.000 1.077 339 K CA 0.513 56.886 56.287 0.143 0.000 1.051 339 K CB 0.293 32.915 32.500 0.204 0.000 0.907 339 K HN 0.422 nan 8.250 nan 0.000 0.554 340 G N -0.306 108.533 108.800 0.066 0.000 2.176 340 G HA2 -0.267 3.695 3.960 0.003 0.000 0.232 340 G HA3 -0.267 3.695 3.960 0.003 0.000 0.232 340 G C -0.369 174.414 174.900 -0.195 0.000 0.986 340 G CA 0.002 45.054 45.100 -0.080 0.000 0.643 340 G HN 0.173 nan 8.290 nan 0.000 0.522 341 Y N 1.181 121.456 120.300 -0.041 0.000 2.301 341 Y HA 0.566 5.118 4.550 0.003 0.000 0.325 341 Y C 1.216 177.069 175.900 -0.078 0.000 1.203 341 Y CA -0.452 57.615 58.100 -0.055 0.000 1.255 341 Y CB 0.781 39.243 38.460 0.003 0.000 1.232 341 Y HN -0.011 nan 8.280 nan 0.000 0.501 342 K N 2.186 122.554 120.400 -0.053 0.000 2.382 342 K HA 0.312 4.634 4.320 0.003 0.000 0.275 342 K C -1.268 175.393 176.600 0.102 0.000 1.009 342 K CA -0.305 55.894 56.287 -0.147 0.000 0.970 342 K CB 0.530 32.627 32.500 -0.672 0.000 0.934 342 K HN 0.356 nan 8.250 nan 0.000 0.479 343 L N 4.048 125.333 121.223 0.103 0.000 2.410 343 L HA 0.366 4.707 4.340 0.003 0.000 0.270 343 L C -0.980 175.970 176.870 0.133 0.000 0.983 343 L CA -0.463 54.463 54.840 0.143 0.000 0.822 343 L CB 1.474 43.572 42.059 0.065 0.000 1.285 343 L HN 0.522 nan 8.230 nan 0.000 0.409 344 L N 5.078 126.374 121.223 0.121 0.000 2.466 344 L HA 0.414 4.755 4.340 0.003 0.000 0.257 344 L C -1.866 174.912 176.870 -0.153 0.000 1.189 344 L CA -1.752 53.093 54.840 0.008 0.000 0.813 344 L CB 0.201 42.203 42.059 -0.096 0.000 1.118 344 L HN 0.486 nan 8.230 nan 0.000 0.471 345 P HA -0.022 nan 4.420 nan 0.000 0.267 345 P C -2.047 174.900 177.300 -0.589 0.000 1.201 345 P CA -0.813 61.946 63.100 -0.569 0.000 0.775 345 P CB -0.038 30.934 31.700 -1.212 0.000 0.854 346 P HA -0.123 nan 4.420 nan 0.000 0.236 346 P C 0.207 177.398 177.300 -0.181 0.000 1.172 346 P CA 1.260 64.226 63.100 -0.223 0.000 0.759 346 P CB -0.382 31.259 31.700 -0.099 0.000 0.843 347 Y N -2.346 117.906 120.300 -0.080 0.000 2.467 347 Y HA 0.577 5.129 4.550 0.003 0.000 0.250 347 Y C 0.264 176.047 175.900 -0.194 0.000 1.155 347 Y CA -1.518 56.517 58.100 -0.108 0.000 1.249 347 Y CB -0.378 38.042 38.460 -0.066 0.000 1.146 347 Y HN -0.248 nan 8.280 nan 0.000 0.524 348 L N 2.165 123.211 121.223 -0.295 0.000 2.376 348 L HA 0.701 5.043 4.340 0.003 0.000 0.275 348 L C -1.098 175.580 176.870 -0.320 0.000 0.987 348 L CA -0.992 53.649 54.840 -0.331 0.000 0.828 348 L CB 1.308 43.063 42.059 -0.507 0.000 1.249 348 L HN 0.048 nan 8.230 nan 0.000 0.409 349 R N 2.887 123.204 120.500 -0.306 0.000 2.869 349 R HA 0.833 5.174 4.340 0.003 0.000 0.263 349 R C -1.632 174.487 176.300 -0.301 0.000 1.066 349 R CA -0.846 55.093 56.100 -0.269 0.000 0.960 349 R CB 2.284 32.456 30.300 -0.215 0.000 1.221 349 R HN 0.371 nan 8.270 nan 0.000 0.474 350 V N 1.482 121.227 119.914 -0.282 0.000 2.789 350 V HA 0.568 4.690 4.120 0.003 0.000 0.311 350 V C -0.507 175.409 176.094 -0.297 0.000 1.073 350 V CA -0.875 61.249 62.300 -0.293 0.000 0.921 350 V CB 2.590 34.231 31.823 -0.304 0.000 1.009 350 V HN 0.661 nan 8.190 nan 0.000 0.426 351 I N 3.079 123.489 120.570 -0.267 0.000 2.439 351 I HA 0.520 4.692 4.170 0.003 0.000 0.285 351 I C -0.675 175.310 176.117 -0.220 0.000 1.021 351 I CA -0.623 60.515 61.300 -0.269 0.000 1.091 351 I CB 1.819 39.711 38.000 -0.181 0.000 1.242 351 I HN 0.770 nan 8.210 nan 0.000 0.439 352 Q N 5.793 125.413 119.800 -0.300 0.000 2.406 352 Q HA 0.423 4.764 4.340 0.003 0.000 0.242 352 Q C 0.197 176.178 176.000 -0.032 0.000 1.036 352 Q CA -0.071 55.646 55.803 -0.143 0.000 0.904 352 Q CB 1.278 29.934 28.738 -0.136 0.000 1.244 352 Q HN 0.758 nan 8.270 nan 0.000 0.478 353 G N 3.053 111.886 108.800 0.056 0.000 3.605 353 G HA2 0.158 4.120 3.960 0.003 0.000 0.277 353 G HA3 0.158 4.120 3.960 0.003 0.000 0.277 353 G C -0.627 174.392 174.900 0.199 0.000 1.093 353 G CA -0.212 44.995 45.100 0.179 0.000 0.821 353 G HN 0.602 nan 8.290 nan 0.000 0.532 354 D N -1.755 118.718 120.400 0.122 0.000 2.738 354 D HA 0.466 5.108 4.640 0.003 0.000 0.237 354 D C 0.965 177.314 176.300 0.081 0.000 1.123 354 D CA 0.306 54.370 54.000 0.106 0.000 0.856 354 D CB 1.336 42.189 40.800 0.088 0.000 1.552 354 D HN 0.213 nan 8.370 nan 0.000 0.480 355 G N 1.393 110.234 108.800 0.068 0.000 2.203 355 G HA2 -0.205 3.757 3.960 0.003 0.000 0.263 355 G HA3 -0.205 3.757 3.960 0.003 0.000 0.263 355 G C 0.025 174.947 174.900 0.038 0.000 1.012 355 G CA 0.463 45.593 45.100 0.049 0.000 0.749 355 G HN 0.515 nan 8.290 nan 0.000 0.512 356 V N 1.530 121.466 119.914 0.036 0.000 2.407 356 V HA 0.632 4.754 4.120 0.003 0.000 0.278 356 V C 0.152 176.225 176.094 -0.035 0.000 1.037 356 V CA 0.171 62.471 62.300 -0.001 0.000 0.900 356 V CB 1.486 33.320 31.823 0.017 0.000 0.983 356 V HN 0.649 nan 8.190 nan 0.000 0.459 357 D N 2.837 123.204 120.400 -0.056 0.000 2.626 357 D HA 0.241 4.882 4.640 0.003 0.000 0.278 357 D C 0.845 177.103 176.300 -0.070 0.000 1.211 357 D CA -0.858 53.115 54.000 -0.044 0.000 0.903 357 D CB 1.219 42.017 40.800 -0.004 0.000 1.408 357 D HN 0.318 nan 8.370 nan 0.000 0.454 358 I N 0.151 120.699 120.570 -0.036 0.000 2.236 358 I HA -0.317 3.854 4.170 0.003 0.000 0.249 358 I C 1.015 177.090 176.117 -0.070 0.000 1.102 358 I CA 1.551 62.823 61.300 -0.047 0.000 1.365 358 I CB -0.087 37.923 38.000 0.017 0.000 1.051 358 I HN 0.287 nan 8.210 nan 0.000 0.420 359 N N 0.269 118.944 118.700 -0.042 0.000 2.109 359 N HA -0.147 4.594 4.740 0.003 0.000 0.188 359 N C 1.873 177.341 175.510 -0.070 0.000 1.034 359 N CA 2.221 55.244 53.050 -0.045 0.000 0.846 359 N CB -0.739 37.739 38.487 -0.015 0.000 1.010 359 N HN 0.518 nan 8.380 nan 0.000 0.425 360 T N 0.622 115.136 114.554 -0.067 0.000 2.867 360 T HA -0.013 4.339 4.350 0.003 0.000 0.268 360 T C 1.955 176.570 174.700 -0.141 0.000 1.057 360 T CA 0.340 62.397 62.100 -0.071 0.000 1.136 360 T CB -0.385 68.461 68.868 -0.036 0.000 0.874 360 T HN 0.034 nan 8.240 nan 0.000 0.466 361 L N 1.087 122.174 121.223 -0.226 0.000 2.012 361 L HA -0.137 4.205 4.340 0.003 0.000 0.210 361 L C 2.671 179.305 176.870 -0.393 0.000 1.073 361 L CA 2.563 57.139 54.840 -0.441 0.000 0.748 361 L CB -1.169 40.602 42.059 -0.479 0.000 0.891 361 L HN 0.387 nan 8.230 nan 0.000 0.431 362 Q N 0.571 120.205 119.800 -0.277 0.000 2.096 362 Q HA -0.241 4.101 4.340 0.003 0.000 0.204 362 Q C 1.947 177.797 176.000 -0.250 0.000 0.982 362 Q CA 2.303 57.943 55.803 -0.271 0.000 0.850 362 Q CB -0.230 28.418 28.738 -0.150 0.000 0.901 362 Q HN 0.622 nan 8.270 nan 0.000 0.422 363 E N -0.250 119.859 120.200 -0.152 0.000 2.150 363 E HA -0.134 4.218 4.350 0.003 0.000 0.193 363 E C 2.044 178.595 176.600 -0.081 0.000 0.985 363 E CA 1.238 57.585 56.400 -0.089 0.000 0.814 363 E CB -0.145 29.529 29.700 -0.044 0.000 0.752 363 E HN 0.484 nan 8.360 nan 0.000 0.466 364 I N 1.056 121.567 120.570 -0.098 0.000 2.233 364 I HA -0.205 3.966 4.170 0.003 0.000 0.243 364 I C 2.637 178.744 176.117 -0.017 0.000 1.093 364 I CA 0.838 62.134 61.300 -0.007 0.000 1.380 364 I CB -0.381 37.684 38.000 0.109 0.000 1.067 364 I HN 0.051 nan 8.210 nan 0.000 0.413 365 V N -0.925 118.884 119.914 -0.174 0.000 2.515 365 V HA -0.197 3.925 4.120 0.003 0.000 0.250 365 V C 2.369 178.318 176.094 -0.242 0.000 1.058 365 V CA 1.919 64.081 62.300 -0.229 0.000 1.064 365 V CB -0.828 30.677 31.823 -0.530 0.000 0.675 365 V HN 0.358 nan 8.190 nan 0.000 0.461 366 E N 2.265 122.268 120.200 -0.329 0.000 2.047 366 E HA -0.014 4.338 4.350 0.003 0.000 0.191 366 E C 2.195 178.857 176.600 0.104 0.000 0.987 366 E CA 1.930 58.337 56.400 0.011 0.000 0.799 366 E CB -1.127 28.583 29.700 0.018 0.000 0.752 366 E HN 0.540 nan 8.360 nan 0.000 0.449 367 G N 0.382 109.215 108.800 0.055 0.000 2.440 367 G HA2 -0.283 3.679 3.960 0.003 0.000 0.218 367 G HA3 -0.283 3.679 3.960 0.003 0.000 0.218 367 G C 1.669 176.664 174.900 0.158 0.000 1.154 367 G CA 1.233 46.391 45.100 0.097 0.000 0.767 367 G HN 0.277 nan 8.290 nan 0.000 0.552 368 M N 0.001 119.702 119.600 0.168 0.000 2.132 368 M HA 0.022 4.504 4.480 0.003 0.000 0.263 368 M C 2.508 179.007 176.300 0.333 0.000 1.065 368 M CA 1.600 57.059 55.300 0.265 0.000 1.122 368 M CB -0.224 32.508 32.600 0.221 0.000 1.365 368 M HN 0.222 nan 8.290 nan 0.000 0.411 369 K N 0.546 121.123 120.400 0.295 0.000 2.063 369 K HA -0.226 4.096 4.320 0.003 0.000 0.208 369 K C 1.915 178.714 176.600 0.331 0.000 1.048 369 K CA 1.649 58.148 56.287 0.352 0.000 0.928 369 K CB -0.050 32.663 32.500 0.355 0.000 0.713 369 K HN 0.381 nan 8.250 nan 0.000 0.442 370 Q N 0.101 120.044 119.800 0.239 0.000 2.061 370 Q HA -0.125 4.217 4.340 0.003 0.000 0.204 370 Q C 1.485 177.570 176.000 0.142 0.000 0.984 370 Q CA 1.331 57.234 55.803 0.168 0.000 0.846 370 Q CB 0.089 28.908 28.738 0.134 0.000 0.902 370 Q HN 0.113 nan 8.270 nan 0.000 0.421 371 K N -0.120 120.393 120.400 0.189 0.000 2.551 371 K HA 0.052 4.374 4.320 0.003 0.000 0.192 371 K C 0.241 176.857 176.600 0.028 0.000 1.027 371 K CA 0.174 56.557 56.287 0.161 0.000 1.059 371 K CB 0.323 33.020 32.500 0.328 0.000 0.831 371 K HN 0.282 nan 8.250 nan 0.000 0.508 372 M N -1.523 118.134 119.600 0.095 0.000 2.751 372 M HA -0.206 4.276 4.480 0.003 0.000 0.199 372 M C -1.120 175.231 176.300 0.085 0.000 0.550 372 M CA 0.751 56.056 55.300 0.008 0.000 0.640 372 M CB -2.462 29.959 32.600 -0.297 0.000 2.351 372 M HN 0.177 nan 8.290 nan 0.000 0.613 373 W N 0.669 122.135 121.300 0.276 0.000 2.390 373 W HA 0.523 5.185 4.660 0.003 0.000 0.312 373 W C 1.006 177.647 176.519 0.204 0.000 1.123 373 W CA -0.237 57.227 57.345 0.199 0.000 1.202 373 W CB 1.044 30.567 29.460 0.105 0.000 1.251 373 W HN 0.234 nan 8.180 nan 0.000 0.511 374 S N 3.482 119.425 115.700 0.405 0.000 2.562 374 S HA 0.064 4.535 4.470 0.003 0.000 0.281 374 S C 1.131 175.820 174.600 0.148 0.000 1.333 374 S CA -0.508 57.800 58.200 0.179 0.000 1.052 374 S CB 0.418 63.711 63.200 0.156 0.000 0.884 374 S HN 0.410 nan 8.310 nan 0.000 0.506 375 I N 4.036 124.651 120.570 0.074 0.000 3.176 375 I HA -0.065 4.107 4.170 0.003 0.000 0.275 375 I C 2.127 178.281 176.117 0.062 0.000 1.298 375 I CA 0.844 62.200 61.300 0.094 0.000 1.445 375 I CB -1.616 36.458 38.000 0.122 0.000 1.075 375 I HN 0.835 nan 8.210 nan 0.000 0.482 376 E N 0.501 120.730 120.200 0.048 0.000 2.427 376 E HA -0.158 4.193 4.350 0.003 0.000 0.196 376 E C 1.155 177.751 176.600 -0.008 0.000 1.028 376 E CA 0.698 57.113 56.400 0.024 0.000 0.864 376 E CB -0.496 29.217 29.700 0.022 0.000 0.813 376 E HN 0.504 nan 8.360 nan 0.000 0.514 377 N N 0.558 119.259 118.700 0.001 0.000 2.409 377 N HA 0.130 4.872 4.740 0.003 0.000 0.179 377 N C 0.301 175.722 175.510 -0.148 0.000 1.032 377 N CA 0.476 53.491 53.050 -0.059 0.000 0.898 377 N CB 0.420 38.891 38.487 -0.026 0.000 0.971 377 N HN 0.197 nan 8.380 nan 0.000 0.441 378 I N -0.677 119.802 120.570 -0.152 0.000 3.002 378 I HA 0.666 4.838 4.170 0.003 0.000 0.310 378 I C -1.512 174.417 176.117 -0.314 0.000 1.087 378 I CA -1.031 60.091 61.300 -0.295 0.000 1.017 378 I CB 1.816 39.574 38.000 -0.404 0.000 1.226 378 I HN -0.112 nan 8.210 nan 0.000 0.443 379 A N 4.087 126.609 122.820 -0.497 0.000 2.566 379 A HA 0.822 5.144 4.320 0.003 0.000 0.292 379 A C -1.912 175.273 177.584 -0.664 0.000 1.112 379 A CA -0.372 51.452 52.037 -0.356 0.000 0.707 379 A CB 1.161 20.078 19.000 -0.138 0.000 1.302 379 A HN 0.485 nan 8.150 nan 0.000 0.409 380 F N -0.074 119.800 119.950 -0.127 0.000 2.546 380 F HA 0.680 5.208 4.527 0.003 0.000 0.320 380 F C 0.813 176.410 175.800 -0.339 0.000 1.076 380 F CA -0.456 57.429 58.000 -0.192 0.000 0.928 380 F CB 2.681 41.580 39.000 -0.170 0.000 1.189 380 F HN 0.752 nan 8.300 nan 0.000 0.465 381 G N 0.406 109.029 108.800 -0.295 0.000 2.470 381 G HA2 0.520 4.482 3.960 0.003 0.000 0.320 381 G HA3 0.520 4.482 3.960 0.003 0.000 0.320 381 G C -1.524 173.108 174.900 -0.447 0.000 1.245 381 G CA -0.650 43.897 45.100 -0.922 0.000 0.935 381 G HN 0.609 nan 8.290 nan 0.000 0.476 382 S N 0.629 116.089 115.700 -0.401 0.000 2.547 382 S HA 0.777 5.248 4.470 0.003 0.000 0.281 382 S C 0.671 175.236 174.600 -0.058 0.000 1.118 382 S CA 0.164 58.276 58.200 -0.147 0.000 0.947 382 S CB 1.621 64.719 63.200 -0.169 0.000 1.053 382 S HN 0.964 nan 8.310 nan 0.000 0.482 383 G N 2.845 111.679 108.800 0.057 0.000 2.487 383 G HA2 0.363 4.325 3.960 0.003 0.000 0.212 383 G HA3 0.363 4.325 3.960 0.003 0.000 0.212 383 G C 1.279 176.214 174.900 0.059 0.000 1.988 383 G CA 0.485 45.645 45.100 0.099 0.000 0.724 383 G HN 0.959 nan 8.290 nan 0.000 0.755 384 G N 0.786 109.630 108.800 0.073 0.000 2.476 384 G HA2 0.031 3.992 3.960 0.003 0.000 0.218 384 G HA3 0.031 3.992 3.960 0.003 0.000 0.218 384 G C 1.762 176.695 174.900 0.056 0.000 1.164 384 G CA 1.694 46.834 45.100 0.067 0.000 0.768 384 G HN 0.800 nan 8.290 nan 0.000 0.560 385 G N 0.050 108.873 108.800 0.038 0.000 2.448 385 G HA2 -0.100 3.861 3.960 0.003 0.000 0.219 385 G HA3 -0.100 3.861 3.960 0.003 0.000 0.219 385 G C 1.633 176.541 174.900 0.013 0.000 1.127 385 G CA 0.593 45.710 45.100 0.028 0.000 0.766 385 G HN 0.393 nan 8.290 nan 0.000 0.552 386 L N -0.607 120.604 121.223 -0.021 0.000 2.145 386 L HA 0.289 4.630 4.340 0.003 0.000 0.201 386 L C 2.382 179.233 176.870 -0.031 0.000 1.075 386 L CA 0.976 55.772 54.840 -0.073 0.000 0.773 386 L CB -0.018 41.922 42.059 -0.199 0.000 0.936 386 L HN 0.227 nan 8.230 nan 0.000 0.451 387 L N -1.741 119.494 121.223 0.019 0.000 2.672 387 L HA 0.067 4.409 4.340 0.003 0.000 0.236 387 L C 1.827 178.831 176.870 0.224 0.000 1.092 387 L CA -0.008 54.894 54.840 0.104 0.000 0.887 387 L CB 0.264 42.380 42.059 0.096 0.000 1.168 387 L HN 0.221 nan 8.230 nan 0.000 0.502 388 Q N 0.834 120.728 119.800 0.156 0.000 2.471 388 Q HA 0.060 4.402 4.340 0.003 0.000 0.241 388 Q C 1.192 177.289 176.000 0.162 0.000 0.886 388 Q CA 0.724 56.622 55.803 0.159 0.000 0.953 388 Q CB 0.499 29.299 28.738 0.103 0.000 1.108 388 Q HN 0.049 nan 8.270 nan 0.000 0.575 389 K N 1.207 121.683 120.400 0.126 0.000 3.000 389 K HA 0.227 4.548 4.320 0.003 0.000 0.265 389 K C -1.098 175.582 176.600 0.134 0.000 1.260 389 K CA 0.047 56.400 56.287 0.111 0.000 1.209 389 K CB -0.737 31.809 32.500 0.078 0.000 1.484 389 K HN 0.163 nan 8.250 nan 0.000 0.283 390 L N -0.710 120.636 121.223 0.205 0.000 2.415 390 L HA 0.480 4.822 4.340 0.003 0.000 0.256 390 L C -0.333 176.725 176.870 0.312 0.000 1.010 390 L CA -0.962 54.030 54.840 0.253 0.000 0.826 390 L CB 2.397 44.658 42.059 0.336 0.000 1.405 390 L HN 0.008 nan 8.230 nan 0.000 0.410 391 T N -1.356 113.277 114.554 0.131 0.000 2.816 391 T HA 0.350 4.702 4.350 0.003 0.000 0.299 391 T C 0.515 174.817 174.700 -0.663 0.000 1.230 391 T CA -0.485 61.434 62.100 -0.301 0.000 1.007 391 T CB 1.947 70.697 68.868 -0.196 0.000 1.289 391 T HN 0.634 nan 8.240 nan 0.000 0.508 392 R N 0.487 120.248 120.500 -1.231 0.000 2.159 392 R HA -0.074 4.267 4.340 0.003 0.000 0.237 392 R C 1.155 177.245 176.300 -0.349 0.000 1.131 392 R CA 1.664 57.233 56.100 -0.886 0.000 0.982 392 R CB -0.047 29.746 30.300 -0.845 0.000 0.868 392 R HN 0.566 nan 8.270 nan 0.000 0.453 393 D N 0.562 120.792 120.400 -0.284 0.000 2.178 393 D HA -0.139 4.503 4.640 0.003 0.000 0.202 393 D C 1.788 178.023 176.300 -0.108 0.000 0.974 393 D CA 0.646 54.552 54.000 -0.156 0.000 0.841 393 D CB -0.058 40.669 40.800 -0.121 0.000 0.953 393 D HN 0.077 nan 8.370 nan 0.000 0.478 394 L N 0.358 121.511 121.223 -0.116 0.000 2.013 394 L HA -0.155 4.186 4.340 0.003 0.000 0.212 394 L C 1.777 178.568 176.870 -0.132 0.000 1.073 394 L CA 1.696 56.458 54.840 -0.130 0.000 0.753 394 L CB -0.149 41.795 42.059 -0.193 0.000 0.890 394 L HN 0.022 nan 8.230 nan 0.000 0.432 395 L N -1.057 120.112 121.223 -0.091 0.000 2.857 395 L HA 0.243 4.584 4.340 0.003 0.000 0.249 395 L C 0.174 177.024 176.870 -0.032 0.000 1.172 395 L CA -0.290 54.526 54.840 -0.040 0.000 0.980 395 L CB -0.142 41.921 42.059 0.007 0.000 1.299 395 L HN 0.198 nan 8.230 nan 0.000 0.535 396 N N 0.301 118.964 118.700 -0.062 0.000 2.705 396 N HA -0.175 4.566 4.740 0.003 0.000 0.255 396 N C -0.234 175.200 175.510 -0.127 0.000 1.008 396 N CA 0.556 53.554 53.050 -0.085 0.000 0.742 396 N CB -1.710 36.740 38.487 -0.063 0.000 0.906 396 N HN 0.295 nan 8.380 nan 0.000 0.541 397 C N 0.741 119.977 119.300 -0.108 0.000 2.619 397 C HA 0.395 4.857 4.460 0.003 0.000 0.389 397 C C 1.292 176.130 174.990 -0.254 0.000 1.314 397 C CA -0.243 58.662 59.018 -0.189 0.000 1.678 397 C CB -0.469 27.404 27.740 0.221 0.000 2.398 397 C HN 0.462 nan 8.230 nan 0.000 0.582 398 S N 2.477 117.880 115.700 -0.495 0.000 2.569 398 S HA 0.761 5.233 4.470 0.003 0.000 0.280 398 S C -1.242 173.148 174.600 -0.351 0.000 1.111 398 S CA -0.427 57.602 58.200 -0.286 0.000 0.887 398 S CB 1.026 64.106 63.200 -0.200 0.000 1.095 398 S HN 0.584 nan 8.310 nan 0.000 0.476 399 F N 3.797 123.597 119.950 -0.249 0.000 2.467 399 F HA 0.694 5.223 4.527 0.003 0.000 0.336 399 F C -0.414 175.230 175.800 -0.260 0.000 1.123 399 F CA -0.452 57.416 58.000 -0.220 0.000 0.964 399 F CB 0.885 39.916 39.000 0.051 0.000 1.136 399 F HN 0.355 nan 8.300 nan 0.000 0.447 400 K N 5.264 125.307 120.400 -0.595 0.000 2.469 400 K HA 0.277 4.599 4.320 0.003 0.000 0.254 400 K C -1.482 175.002 176.600 -0.193 0.000 0.939 400 K CA -0.655 55.454 56.287 -0.296 0.000 0.812 400 K CB 1.772 34.113 32.500 -0.265 0.000 1.301 400 K HN 0.719 nan 8.250 nan 0.000 0.433 401 C N 2.532 121.879 119.300 0.079 0.000 2.482 401 C HA 0.265 4.726 4.460 0.003 0.000 0.378 401 C C 1.567 176.732 174.990 0.291 0.000 1.284 401 C CA 0.162 59.294 59.018 0.190 0.000 1.826 401 C CB -1.283 26.592 27.740 0.225 0.000 2.473 401 C HN 0.858 nan 8.230 nan 0.000 0.562 402 S N 3.712 119.660 115.700 0.413 0.000 2.559 402 S HA 0.227 4.699 4.470 0.003 0.000 0.226 402 S C -0.305 174.562 174.600 0.445 0.000 1.030 402 S CA -0.117 58.345 58.200 0.437 0.000 0.956 402 S CB 0.055 63.518 63.200 0.438 0.000 0.900 402 S HN 0.910 nan 8.310 nan 0.000 0.510 403 Y N 0.616 121.091 120.300 0.291 0.000 2.479 403 Y HA 0.656 5.207 4.550 0.002 0.000 0.338 403 Y C -1.693 174.311 175.900 0.173 0.000 1.055 403 Y CA -1.088 57.107 58.100 0.159 0.000 1.023 403 Y CB 1.899 40.339 38.460 -0.033 0.000 1.287 403 Y HN 0.014 nan 8.280 nan 0.000 0.447 404 V N 5.563 125.198 119.914 -0.466 0.000 2.971 404 V HA 0.583 4.704 4.120 0.003 0.000 0.309 404 V C -1.308 174.458 176.094 -0.548 0.000 1.130 404 V CA -1.000 61.089 62.300 -0.352 0.000 0.964 404 V CB 2.155 33.937 31.823 -0.069 0.000 1.029 404 V HN 0.552 nan 8.190 nan 0.000 0.427 405 V N 2.703 122.413 119.914 -0.339 0.000 2.350 405 V HA 0.601 4.723 4.120 0.003 0.000 0.285 405 V C -0.092 175.919 176.094 -0.139 0.000 1.014 405 V CA -0.103 62.051 62.300 -0.243 0.000 0.831 405 V CB 1.779 33.510 31.823 -0.153 0.000 1.000 405 V HN 1.000 nan 8.190 nan 0.000 0.433 406 T N 3.699 118.185 114.554 -0.113 0.000 2.861 406 T HA 0.372 4.724 4.350 0.003 0.000 0.287 406 T C 0.506 175.167 174.700 -0.066 0.000 1.003 406 T CA -0.409 61.638 62.100 -0.088 0.000 0.977 406 T CB 1.099 69.926 68.868 -0.069 0.000 0.996 406 T HN 0.723 nan 8.240 nan 0.000 0.448 407 N N 1.409 120.072 118.700 -0.062 0.000 2.693 407 N HA -0.236 4.505 4.740 0.003 0.000 0.249 407 N C 1.061 176.551 175.510 -0.033 0.000 1.119 407 N CA 2.092 55.116 53.050 -0.044 0.000 0.717 407 N CB -1.170 37.295 38.487 -0.036 0.000 1.071 407 N HN 1.320 nan 8.380 nan 0.000 0.555 408 G N -2.116 106.662 108.800 -0.036 0.000 2.184 408 G HA2 -0.286 3.675 3.960 0.003 0.000 0.264 408 G HA3 -0.286 3.675 3.960 0.003 0.000 0.264 408 G C -0.124 174.767 174.900 -0.015 0.000 0.975 408 G CA 0.411 45.498 45.100 -0.021 0.000 0.642 408 G HN 0.543 nan 8.290 nan 0.000 0.536 409 L N 1.568 122.774 121.223 -0.028 0.000 2.305 409 L HA 0.689 5.031 4.340 0.003 0.000 0.284 409 L C 0.849 177.691 176.870 -0.047 0.000 1.013 409 L CA 0.230 55.060 54.840 -0.017 0.000 0.819 409 L CB 1.010 43.062 42.059 -0.012 0.000 1.227 409 L HN 0.200 nan 8.230 nan 0.000 0.417 410 G N 6.135 114.928 108.800 -0.011 0.000 2.403 410 G HA2 0.495 4.457 3.960 0.003 0.000 0.259 410 G HA3 0.495 4.457 3.960 0.003 0.000 0.259 410 G C -0.451 174.444 174.900 -0.008 0.000 1.244 410 G CA -0.411 44.647 45.100 -0.069 0.000 0.849 410 G HN 0.706 nan 8.290 nan 0.000 0.532 411 I N -0.610 119.882 120.570 -0.131 0.000 2.569 411 I HA 0.402 4.573 4.170 0.003 0.000 0.290 411 I C -1.137 175.050 176.117 0.117 0.000 1.088 411 I CA -1.412 59.904 61.300 0.027 0.000 1.047 411 I CB 2.392 40.390 38.000 -0.004 0.000 1.237 411 I HN 0.144 nan 8.210 nan 0.000 0.421 412 N N 5.966 124.809 118.700 0.239 0.000 2.430 412 N HA 0.401 5.142 4.740 0.003 0.000 0.265 412 N C -0.144 175.546 175.510 0.301 0.000 1.100 412 N CA -0.251 52.983 53.050 0.306 0.000 0.961 412 N CB 1.944 40.574 38.487 0.237 0.000 1.075 412 N HN 0.646 nan 8.380 nan 0.000 0.478 413 V N -0.217 119.874 119.914 0.295 0.000 3.019 413 V HA 0.971 5.093 4.120 0.003 0.000 0.317 413 V C -0.483 175.828 176.094 0.361 0.000 1.094 413 V CA -0.852 61.580 62.300 0.219 0.000 1.000 413 V CB 1.367 33.244 31.823 0.089 0.000 1.060 413 V HN 0.585 nan 8.190 nan 0.000 0.443 414 F N -0.413 119.592 119.950 0.091 0.000 2.842 414 F HA 0.758 5.285 4.527 0.001 0.000 0.319 414 F C -1.089 174.749 175.800 0.064 0.000 1.159 414 F CA -1.289 56.767 58.000 0.093 0.000 0.902 414 F CB 1.318 40.369 39.000 0.084 0.000 1.311 414 F HN 0.803 nan 8.300 nan 0.000 0.453 415 K N 0.152 120.650 120.400 0.163 0.000 2.208 415 K HA 0.720 5.042 4.320 0.003 0.000 0.247 415 K C -1.782 174.968 176.600 0.250 0.000 0.953 415 K CA -0.731 55.593 56.287 0.062 0.000 0.837 415 K CB 2.297 34.832 32.500 0.059 0.000 1.131 415 K HN 0.698 nan 8.250 nan 0.000 0.431 416 D N 1.943 122.441 120.400 0.164 0.000 3.118 416 D HA 0.254 4.896 4.640 0.003 0.000 0.259 416 D C -2.586 173.776 176.300 0.103 0.000 1.292 416 D CA -1.243 52.874 54.000 0.196 0.000 0.784 416 D CB 0.642 41.647 40.800 0.341 0.000 1.413 416 D HN 0.365 nan 8.370 nan 0.000 0.583 417 P HA -0.022 nan 4.420 nan 0.000 0.260 417 P C 1.237 178.561 177.300 0.040 0.000 1.185 417 P CA -0.205 62.920 63.100 0.042 0.000 0.763 417 P CB 1.315 33.034 31.700 0.032 0.000 0.776 418 V N 3.912 123.845 119.914 0.033 0.000 2.392 418 V HA -0.271 3.851 4.120 0.003 0.000 0.249 418 V C 1.719 177.826 176.094 0.023 0.000 1.059 418 V CA 2.670 64.987 62.300 0.029 0.000 1.051 418 V CB -0.845 30.991 31.823 0.022 0.000 0.658 418 V HN 0.682 nan 8.190 nan 0.000 0.455 419 A N -1.235 121.596 122.820 0.018 0.000 2.307 419 A HA 0.188 4.509 4.320 0.003 0.000 0.218 419 A C 0.725 178.317 177.584 0.014 0.000 1.228 419 A CA 0.778 52.824 52.037 0.014 0.000 0.857 419 A CB -0.121 18.884 19.000 0.010 0.000 0.897 419 A HN 0.583 nan 8.150 nan 0.000 0.495 420 D N -1.405 119.006 120.400 0.019 0.000 2.826 420 D HA 0.211 4.852 4.640 0.003 0.000 0.239 420 D C -2.547 173.769 176.300 0.025 0.000 1.329 420 D CA -0.982 53.029 54.000 0.018 0.000 0.854 420 D CB 0.828 41.637 40.800 0.014 0.000 1.494 420 D HN -0.091 nan 8.370 nan 0.000 0.540 421 P HA -0.065 nan 4.420 nan 0.000 0.220 421 P C 1.105 178.421 177.300 0.027 0.000 1.144 421 P CA 0.710 63.828 63.100 0.030 0.000 0.800 421 P CB 0.314 32.028 31.700 0.022 0.000 0.772 422 N N -0.651 118.062 118.700 0.021 0.000 2.459 422 N HA -0.073 4.668 4.740 0.003 0.000 0.181 422 N C 1.098 176.621 175.510 0.020 0.000 1.046 422 N CA 0.879 53.939 53.050 0.017 0.000 0.904 422 N CB -0.123 38.371 38.487 0.011 0.000 0.964 422 N HN 0.307 nan 8.380 nan 0.000 0.444 423 K N 0.813 121.230 120.400 0.028 0.000 2.417 423 K HA 0.088 4.410 4.320 0.003 0.000 0.196 423 K C 0.528 177.165 176.600 0.061 0.000 1.023 423 K CA -0.258 56.049 56.287 0.033 0.000 1.122 423 K CB 0.482 32.998 32.500 0.027 0.000 0.850 423 K HN 0.083 nan 8.250 nan 0.000 0.521 424 R N 1.907 122.449 120.500 0.071 0.000 2.537 424 R HA 0.003 4.345 4.340 0.003 0.000 0.280 424 R C -0.232 176.141 176.300 0.121 0.000 1.058 424 R CA 0.152 56.319 56.100 0.111 0.000 1.057 424 R CB 0.554 30.901 30.300 0.078 0.000 0.973 424 R HN 0.010 nan 8.270 nan 0.000 0.438 425 S N 2.867 118.683 115.700 0.194 0.000 2.681 425 S HA 0.397 4.868 4.470 0.003 0.000 0.299 425 S C -0.633 174.087 174.600 0.200 0.000 1.113 425 S CA -1.088 57.256 58.200 0.240 0.000 1.013 425 S CB 1.621 64.992 63.200 0.285 0.000 1.076 425 S HN 0.578 nan 8.310 nan 0.000 0.534 426 K N 0.808 121.319 120.400 0.184 0.000 2.258 426 K HA 0.245 4.567 4.320 0.003 0.000 0.264 426 K C -0.325 176.290 176.600 0.025 0.000 1.007 426 K CA -0.156 56.097 56.287 -0.057 0.000 0.941 426 K CB 0.400 32.655 32.500 -0.409 0.000 0.966 426 K HN 0.508 nan 8.250 nan 0.000 0.480 427 K N 1.111 121.479 120.400 -0.053 0.000 2.206 427 K HA 0.376 4.698 4.320 0.003 0.000 0.264 427 K C 0.191 176.808 176.600 0.028 0.000 0.967 427 K CA -0.449 55.859 56.287 0.036 0.000 0.844 427 K CB 1.669 34.124 32.500 -0.075 0.000 1.099 427 K HN 0.839 nan 8.250 nan 0.000 0.441 428 G N 2.237 111.115 108.800 0.130 0.000 2.645 428 G HA2 -0.303 3.659 3.960 0.003 0.000 0.239 428 G HA3 -0.303 3.659 3.960 0.003 0.000 0.239 428 G C -0.763 174.056 174.900 -0.135 0.000 1.331 428 G CA -0.675 44.450 45.100 0.042 0.000 0.890 428 G HN 0.642 nan 8.290 nan 0.000 0.572 429 R N -0.425 119.777 120.500 -0.497 0.000 2.442 429 R HA 0.493 4.834 4.340 0.003 0.000 0.291 429 R C 0.560 176.728 176.300 -0.221 0.000 1.069 429 R CA -0.039 55.665 56.100 -0.660 0.000 1.022 429 R CB 0.206 29.984 30.300 -0.870 0.000 0.976 429 R HN 0.442 nan 8.270 nan 0.000 0.443 430 L N 1.006 122.234 121.223 0.008 0.000 2.304 430 L HA 0.638 4.979 4.340 0.003 0.000 0.268 430 L C -0.045 176.853 176.870 0.046 0.000 1.010 430 L CA -0.873 53.972 54.840 0.009 0.000 0.813 430 L CB 1.980 44.009 42.059 -0.050 0.000 1.315 430 L HN 0.729 nan 8.230 nan 0.000 0.445 431 S N 0.738 116.449 115.700 0.019 0.000 2.537 431 S HA 0.630 5.102 4.470 0.003 0.000 0.271 431 S C -1.400 173.132 174.600 -0.113 0.000 1.148 431 S CA -0.769 57.418 58.200 -0.021 0.000 0.868 431 S CB 2.033 65.303 63.200 0.116 0.000 1.115 431 S HN 0.452 nan 8.310 nan 0.000 0.461 432 L N 2.240 123.285 121.223 -0.296 0.000 2.313 432 L HA 0.775 5.117 4.340 0.003 0.000 0.283 432 L C -1.336 175.256 176.870 -0.463 0.000 1.013 432 L CA 0.166 54.877 54.840 -0.215 0.000 0.816 432 L CB 0.789 42.804 42.059 -0.074 0.000 1.236 432 L HN 0.965 nan 8.230 nan 0.000 0.419 433 H N 2.442 121.502 119.070 -0.017 0.000 2.865 433 H HA 0.666 5.224 4.556 0.003 0.000 0.372 433 H C -1.001 174.238 175.328 -0.148 0.000 1.173 433 H CA -0.848 55.166 56.048 -0.056 0.000 1.147 433 H CB 1.487 31.192 29.762 -0.095 0.000 1.805 433 H HN 0.504 nan 8.280 nan 0.000 0.553 434 R N 0.885 121.358 120.500 -0.044 0.000 2.346 434 R HA 0.388 4.730 4.340 0.003 0.000 0.311 434 R C -0.366 175.902 176.300 -0.054 0.000 0.983 434 R CA -0.499 55.435 56.100 -0.277 0.000 0.880 434 R CB 0.757 30.862 30.300 -0.325 0.000 1.100 434 R HN 0.878 nan 8.270 nan 0.000 0.453 435 T N 1.253 115.766 114.554 -0.069 0.000 2.847 435 T HA 0.335 4.687 4.350 0.003 0.000 0.279 435 T C -1.665 173.059 174.700 0.040 0.000 0.984 435 T CA -1.666 60.498 62.100 0.107 0.000 0.988 435 T CB 1.299 70.230 68.868 0.106 0.000 1.040 435 T HN 0.369 nan 8.240 nan 0.000 0.528 436 P HA -0.072 nan 4.420 nan 0.000 0.216 436 P C 1.459 178.757 177.300 -0.003 0.000 1.154 436 P CA 1.602 64.710 63.100 0.013 0.000 0.865 436 P CB -0.305 31.399 31.700 0.006 0.000 0.789 437 A N -1.589 121.233 122.820 0.004 0.000 2.209 437 A HA 0.340 4.662 4.320 0.003 0.000 0.212 437 A C 1.709 179.280 177.584 -0.022 0.000 1.158 437 A CA 1.108 53.142 52.037 -0.004 0.000 0.742 437 A CB -1.225 17.780 19.000 0.008 0.000 0.790 437 A HN 0.288 nan 8.150 nan 0.000 0.472 438 G N -1.186 107.581 108.800 -0.054 0.000 2.159 438 G HA2 -0.219 3.743 3.960 0.003 0.000 0.227 438 G HA3 -0.219 3.743 3.960 0.003 0.000 0.227 438 G C 0.057 174.871 174.900 -0.144 0.000 0.986 438 G CA 0.088 45.123 45.100 -0.107 0.000 0.651 438 G HN 0.470 nan 8.290 nan 0.000 0.523 439 N N -0.339 118.310 118.700 -0.084 0.000 2.408 439 N HA 0.672 5.414 4.740 0.003 0.000 0.260 439 N C -0.326 175.102 175.510 -0.138 0.000 1.242 439 N CA 0.190 53.238 53.050 -0.003 0.000 0.959 439 N CB 0.306 38.818 38.487 0.041 0.000 1.201 439 N HN 0.062 nan 8.380 nan 0.000 0.511 440 F N -0.374 119.569 119.950 -0.013 0.000 2.492 440 F HA 0.545 5.074 4.527 0.002 0.000 0.327 440 F C 0.354 176.118 175.800 -0.061 0.000 1.079 440 F CA -0.793 57.194 58.000 -0.023 0.000 0.967 440 F CB 1.588 40.584 39.000 -0.006 0.000 1.169 440 F HN -0.061 nan 8.300 nan 0.000 0.472 441 V N 1.670 121.626 119.914 0.070 0.000 2.777 441 V HA 0.546 4.668 4.120 0.003 0.000 0.306 441 V C -1.075 175.009 176.094 -0.016 0.000 1.112 441 V CA -0.232 62.042 62.300 -0.044 0.000 0.917 441 V CB 2.248 33.918 31.823 -0.255 0.000 1.018 441 V HN 0.761 nan 8.190 nan 0.000 0.426 442 T N 8.086 122.626 114.554 -0.024 0.000 2.743 442 T HA 0.540 4.892 4.350 0.003 0.000 0.292 442 T C -0.247 174.426 174.700 -0.045 0.000 0.972 442 T CA -0.170 61.914 62.100 -0.026 0.000 0.967 442 T CB 0.694 69.524 68.868 -0.064 0.000 0.926 442 T HN 0.544 nan 8.240 nan 0.000 0.459 443 L N 3.732 124.957 121.223 0.002 0.000 2.326 443 L HA 0.454 4.796 4.340 0.003 0.000 0.278 443 L C 0.730 177.571 176.870 -0.048 0.000 1.092 443 L CA -0.508 54.319 54.840 -0.022 0.000 0.810 443 L CB 0.984 43.053 42.059 0.017 0.000 1.153 443 L HN 0.601 nan 8.230 nan 0.000 0.439 444 E N 1.636 121.793 120.200 -0.072 0.000 2.264 444 E HA 0.277 4.629 4.350 0.003 0.000 0.260 444 E C -0.441 176.108 176.600 -0.085 0.000 0.961 444 E CA -0.754 55.589 56.400 -0.095 0.000 0.834 444 E CB 1.185 30.818 29.700 -0.110 0.000 1.230 444 E HN 0.496 nan 8.360 nan 0.000 0.412 445 E N -0.311 119.832 120.200 -0.095 0.000 2.586 445 E HA -0.291 4.060 4.350 0.003 0.000 0.259 445 E C 0.519 177.046 176.600 -0.121 0.000 1.107 445 E CA 0.255 56.601 56.400 -0.089 0.000 0.754 445 E CB -1.785 27.883 29.700 -0.052 0.000 1.335 445 E HN 1.005 nan 8.360 nan 0.000 0.411 446 G N 0.094 108.796 108.800 -0.164 0.000 2.168 446 G HA2 -0.439 3.523 3.960 0.003 0.000 0.263 446 G HA3 -0.439 3.523 3.960 0.003 0.000 0.263 446 G C 0.795 175.647 174.900 -0.080 0.000 0.977 446 G CA 0.946 45.950 45.100 -0.160 0.000 0.659 446 G HN 0.400 nan 8.290 nan 0.000 0.533 447 K N 0.238 120.605 120.400 -0.056 0.000 2.360 447 K HA -0.013 4.309 4.320 0.003 0.000 0.201 447 K C 2.689 179.281 176.600 -0.013 0.000 1.046 447 K CA 0.934 57.203 56.287 -0.030 0.000 0.940 447 K CB -0.348 32.138 32.500 -0.024 0.000 0.748 447 K HN 0.441 nan 8.250 nan 0.000 0.465 448 G N 2.002 110.811 108.800 0.015 0.000 2.450 448 G HA2 -0.275 3.686 3.960 0.003 0.000 0.220 448 G HA3 -0.275 3.686 3.960 0.003 0.000 0.220 448 G C 0.932 175.868 174.900 0.059 0.000 1.130 448 G CA 0.951 46.102 45.100 0.086 0.000 0.760 448 G HN 0.229 nan 8.290 nan 0.000 0.557 449 D N 0.696 121.108 120.400 0.021 0.000 2.133 449 D HA -0.095 4.547 4.640 0.003 0.000 0.195 449 D C 1.418 177.723 176.300 0.008 0.000 0.997 449 D CA 0.525 54.533 54.000 0.013 0.000 0.840 449 D CB -0.345 40.446 40.800 -0.014 0.000 0.947 449 D HN 0.263 nan 8.370 nan 0.000 0.452 450 L N 2.341 123.559 121.223 -0.008 0.000 2.515 450 L HA 0.040 4.381 4.340 0.003 0.000 0.281 450 L C 0.923 177.776 176.870 -0.028 0.000 1.131 450 L CA -0.170 54.658 54.840 -0.020 0.000 0.905 450 L CB 0.267 42.311 42.059 -0.026 0.000 1.246 450 L HN -0.212 nan 8.230 nan 0.000 0.463 451 E N 2.991 123.180 120.200 -0.019 0.000 2.902 451 E HA -0.098 4.254 4.350 0.003 0.000 0.231 451 E C 0.993 177.549 176.600 -0.073 0.000 1.422 451 E CA 0.058 56.447 56.400 -0.019 0.000 1.418 451 E CB 0.038 29.744 29.700 0.011 0.000 1.323 451 E HN 0.523 nan 8.360 nan 0.000 0.428 452 E N -0.309 119.822 120.200 -0.115 0.000 2.130 452 E HA -0.180 4.172 4.350 0.003 0.000 0.196 452 E C 0.473 176.811 176.600 -0.437 0.000 0.998 452 E CA 1.352 57.593 56.400 -0.264 0.000 0.806 452 E CB -0.218 29.310 29.700 -0.286 0.000 0.738 452 E HN 0.393 nan 8.360 nan 0.000 0.459 453 Y N -0.296 119.886 120.300 -0.197 0.000 2.618 453 Y HA 0.519 5.071 4.550 0.002 0.000 0.326 453 Y C 1.574 177.450 175.900 -0.041 0.000 1.168 453 Y CA -0.462 57.552 58.100 -0.142 0.000 1.269 453 Y CB 0.013 38.347 38.460 -0.210 0.000 1.388 453 Y HN -0.090 nan 8.280 nan 0.000 0.528 454 G N -0.350 108.587 108.800 0.229 0.000 2.443 454 G HA2 0.024 3.986 3.960 0.003 0.000 0.286 454 G HA3 0.024 3.986 3.960 0.003 0.000 0.286 454 G C -0.478 174.600 174.900 0.297 0.000 1.393 454 G CA -0.486 44.733 45.100 0.198 0.000 1.080 454 G HN 0.602 nan 8.290 nan 0.000 0.566 455 Q N -0.855 119.074 119.800 0.216 0.000 2.417 455 Q HA 0.104 4.446 4.340 0.003 0.000 0.241 455 Q C -0.423 175.675 176.000 0.164 0.000 1.008 455 Q CA -0.522 55.400 55.803 0.198 0.000 0.901 455 Q CB 0.561 29.388 28.738 0.147 0.000 1.259 455 Q HN 0.464 nan 8.270 nan 0.000 0.489 456 D N 1.831 122.278 120.400 0.078 0.000 2.425 456 D HA -0.017 4.625 4.640 0.003 0.000 0.247 456 D C 0.655 176.911 176.300 -0.073 0.000 1.147 456 D CA 0.376 54.278 54.000 -0.164 0.000 0.879 456 D CB 0.716 41.492 40.800 -0.040 0.000 1.179 456 D HN 0.577 nan 8.370 nan 0.000 0.456 457 L N 3.057 124.167 121.223 -0.189 0.000 2.478 457 L HA 0.039 4.381 4.340 0.003 0.000 0.223 457 L C 0.788 177.394 176.870 -0.439 0.000 1.140 457 L CA 0.222 54.937 54.840 -0.208 0.000 0.842 457 L CB -0.252 41.770 42.059 -0.061 0.000 0.953 457 L HN 0.288 nan 8.230 nan 0.000 0.452 458 L N 0.019 121.091 121.223 -0.251 0.000 2.331 458 L HA 0.211 4.553 4.340 0.003 0.000 0.278 458 L C -0.377 176.483 176.870 -0.017 0.000 1.106 458 L CA -0.035 54.692 54.840 -0.188 0.000 0.824 458 L CB 0.515 42.535 42.059 -0.064 0.000 1.142 458 L HN 0.144 nan 8.230 nan 0.000 0.443 459 H N 0.571 119.643 119.070 0.002 0.000 2.637 459 H HA 0.251 4.809 4.556 0.003 0.000 0.363 459 H C -0.441 174.920 175.328 0.055 0.000 1.131 459 H CA -1.071 54.996 56.048 0.032 0.000 1.183 459 H CB 1.846 31.635 29.762 0.044 0.000 1.637 459 H HN 0.473 nan 8.280 nan 0.000 0.531 460 T N 2.303 116.963 114.554 0.176 0.000 2.867 460 T HA 0.020 4.371 4.350 0.003 0.000 0.297 460 T C 1.434 176.206 174.700 0.121 0.000 0.989 460 T CA 0.003 62.179 62.100 0.126 0.000 1.159 460 T CB 0.318 69.233 68.868 0.079 0.000 0.928 460 T HN 0.532 nan 8.240 nan 0.000 0.538 461 V N 0.878 120.877 119.914 0.142 0.000 3.604 461 V HA 0.557 4.679 4.120 0.003 0.000 0.277 461 V C -0.065 176.134 176.094 0.175 0.000 1.399 461 V CA -0.198 62.185 62.300 0.138 0.000 1.034 461 V CB -0.353 31.572 31.823 0.171 0.000 0.824 461 V HN 0.657 nan 8.190 nan 0.000 0.439 462 F N 1.147 121.101 119.950 0.007 0.000 2.596 462 F HA 0.768 5.297 4.527 0.003 0.000 0.311 462 F C -0.839 174.961 175.800 -0.000 0.000 1.116 462 F CA -0.782 57.214 58.000 -0.007 0.000 0.957 462 F CB 1.882 40.872 39.000 -0.017 0.000 1.250 462 F HN -0.028 nan 8.300 nan 0.000 0.444 463 K N 4.632 124.687 120.400 -0.574 0.000 2.571 463 K HA 0.289 4.610 4.320 0.003 0.000 0.252 463 K C -0.902 175.418 176.600 -0.467 0.000 0.956 463 K CA -0.615 55.484 56.287 -0.314 0.000 0.822 463 K CB 1.229 33.646 32.500 -0.139 0.000 1.286 463 K HN 0.856 nan 8.250 nan 0.000 0.439 464 N N 2.784 121.314 118.700 -0.283 0.000 2.699 464 N HA -0.276 4.466 4.740 0.003 0.000 0.256 464 N C 0.384 175.758 175.510 -0.228 0.000 0.993 464 N CA 0.780 53.686 53.050 -0.240 0.000 0.759 464 N CB -0.747 37.605 38.487 -0.225 0.000 0.906 464 N HN 1.045 nan 8.380 nan 0.000 0.541 465 G N -0.970 107.610 108.800 -0.366 0.000 2.176 465 G HA2 -0.333 3.629 3.960 0.003 0.000 0.253 465 G HA3 -0.333 3.629 3.960 0.003 0.000 0.253 465 G C -0.111 174.559 174.900 -0.382 0.000 0.979 465 G CA 0.738 45.729 45.100 -0.181 0.000 0.641 465 G HN 0.477 nan 8.290 nan 0.000 0.530 466 K N -0.207 119.737 120.400 -0.760 0.000 2.422 466 K HA 0.608 4.929 4.320 0.003 0.000 0.251 466 K C -0.197 176.112 176.600 -0.486 0.000 0.933 466 K CA -0.951 55.064 56.287 -0.453 0.000 0.798 466 K CB 3.075 35.440 32.500 -0.225 0.000 1.238 466 K HN 0.015 nan 8.250 nan 0.000 0.428 467 V N 3.036 122.855 119.914 -0.159 0.000 2.415 467 V HA -0.013 4.109 4.120 0.003 0.000 0.267 467 V C 1.335 177.388 176.094 -0.068 0.000 1.042 467 V CA 0.295 62.584 62.300 -0.018 0.000 1.000 467 V CB 0.451 32.296 31.823 0.038 0.000 1.015 467 V HN 1.043 nan 8.190 nan 0.000 0.478 468 T N 1.079 115.595 114.554 -0.064 0.000 3.065 468 T HA 0.172 4.524 4.350 0.003 0.000 0.252 468 T C 0.498 175.160 174.700 -0.064 0.000 1.099 468 T CA -0.027 62.032 62.100 -0.067 0.000 1.063 468 T CB 0.210 69.040 68.868 -0.062 0.000 0.948 468 T HN 0.405 nan 8.240 nan 0.000 0.506 469 K N 0.727 121.089 120.400 -0.063 0.000 2.565 469 K HA 0.643 4.965 4.320 0.003 0.000 0.251 469 K C -1.595 174.875 176.600 -0.216 0.000 0.956 469 K CA -0.402 55.796 56.287 -0.148 0.000 0.809 469 K CB 2.229 34.664 32.500 -0.109 0.000 1.267 469 K HN 0.057 nan 8.250 nan 0.000 0.438 470 S N 2.200 117.694 115.700 -0.344 0.000 2.671 470 S HA 0.717 5.189 4.470 0.003 0.000 0.299 470 S C -1.520 172.764 174.600 -0.527 0.000 1.116 470 S CA -0.597 57.431 58.200 -0.286 0.000 0.912 470 S CB 0.730 63.859 63.200 -0.117 0.000 1.130 470 S HN 0.442 nan 8.310 nan 0.000 0.501 471 Y N 0.557 120.939 120.300 0.136 0.000 2.524 471 Y HA 0.489 5.041 4.550 0.003 0.000 0.347 471 Y C 0.507 176.562 175.900 0.258 0.000 1.005 471 Y CA -0.942 57.270 58.100 0.186 0.000 1.025 471 Y CB 1.601 40.192 38.460 0.219 0.000 1.275 471 Y HN 0.718 nan 8.280 nan 0.000 0.460 472 S N 0.893 116.811 115.700 0.364 0.000 2.632 472 S HA 0.207 4.679 4.470 0.003 0.000 0.267 472 S C 0.541 175.383 174.600 0.404 0.000 1.276 472 S CA -0.472 57.932 58.200 0.340 0.000 0.998 472 S CB 0.596 63.929 63.200 0.222 0.000 0.953 472 S HN 0.654 nan 8.310 nan 0.000 0.547 473 F N 1.165 121.256 119.950 0.235 0.000 2.234 473 F HA -0.030 4.498 4.527 0.003 0.000 0.299 473 F C 1.794 177.617 175.800 0.039 0.000 1.087 473 F CA 1.474 59.536 58.000 0.102 0.000 1.340 473 F CB -0.473 38.554 39.000 0.044 0.000 1.031 473 F HN 0.636 nan 8.300 nan 0.000 0.500 474 D N 0.220 120.694 120.400 0.123 0.000 2.117 474 D HA -0.183 4.459 4.640 0.003 0.000 0.197 474 D C 2.044 178.333 176.300 -0.019 0.000 0.987 474 D CA 1.578 55.594 54.000 0.026 0.000 0.829 474 D CB -0.362 40.486 40.800 0.080 0.000 0.961 474 D HN 0.469 nan 8.370 nan 0.000 0.460 475 E N 0.400 120.635 120.200 0.058 0.000 2.106 475 E HA -0.093 4.259 4.350 0.003 0.000 0.192 475 E C 2.384 178.980 176.600 -0.007 0.000 0.984 475 E CA 0.389 56.834 56.400 0.076 0.000 0.806 475 E CB 0.017 29.840 29.700 0.203 0.000 0.750 475 E HN 0.312 nan 8.360 nan 0.000 0.458 476 I N 0.843 121.365 120.570 -0.080 0.000 2.179 476 I HA -0.267 3.905 4.170 0.003 0.000 0.242 476 I C 2.539 178.461 176.117 -0.325 0.000 1.088 476 I CA 1.112 62.289 61.300 -0.205 0.000 1.357 476 I CB -0.217 37.600 38.000 -0.305 0.000 1.051 476 I HN 0.025 nan 8.210 nan 0.000 0.409 477 R N 0.687 120.915 120.500 -0.454 0.000 2.091 477 R HA -0.217 4.125 4.340 0.003 0.000 0.238 477 R C 2.372 178.530 176.300 -0.236 0.000 1.136 477 R CA 1.498 57.352 56.100 -0.410 0.000 0.959 477 R CB -0.287 29.782 30.300 -0.386 0.000 0.856 477 R HN 0.288 nan 8.270 nan 0.000 0.437 478 K N 0.801 121.108 120.400 -0.154 0.000 2.057 478 K HA -0.134 4.188 4.320 0.003 0.000 0.207 478 K C 1.477 178.024 176.600 -0.088 0.000 1.049 478 K CA 1.721 57.952 56.287 -0.095 0.000 0.931 478 K CB -0.052 32.425 32.500 -0.039 0.000 0.714 478 K HN 0.255 nan 8.250 nan 0.000 0.440 479 N N -0.220 118.439 118.700 -0.069 0.000 2.244 479 N HA -0.118 4.624 4.740 0.003 0.000 0.183 479 N C 1.194 176.638 175.510 -0.110 0.000 1.016 479 N CA 0.741 53.760 53.050 -0.053 0.000 0.866 479 N CB 0.011 38.547 38.487 0.082 0.000 0.980 479 N HN 0.187 nan 8.380 nan 0.000 0.430 480 A N 0.676 123.413 122.820 -0.138 0.000 2.307 480 A HA 0.076 4.398 4.320 0.003 0.000 0.218 480 A C 0.408 177.892 177.584 -0.166 0.000 1.228 480 A CA -0.215 51.730 52.037 -0.154 0.000 0.857 480 A CB 0.075 18.959 19.000 -0.194 0.000 0.897 480 A HN 0.259 nan 8.150 nan 0.000 0.495 481 Q N -0.108 119.599 119.800 -0.156 0.000 2.428 481 Q HA 0.271 4.613 4.340 0.003 0.000 0.276 481 Q C -0.501 175.421 176.000 -0.130 0.000 1.059 481 Q CA 0.201 55.914 55.803 -0.150 0.000 0.923 481 Q CB 0.605 29.270 28.738 -0.122 0.000 1.283 481 Q HN 0.492 nan 8.270 nan 0.000 0.447 482 L N 2.120 123.265 121.223 -0.130 0.000 2.417 482 L HA 0.026 4.367 4.340 0.003 0.000 0.268 482 L C 1.394 178.214 176.870 -0.083 0.000 1.158 482 L CA -0.585 54.193 54.840 -0.104 0.000 0.819 482 L CB 0.358 42.353 42.059 -0.106 0.000 1.112 482 L HN 0.678 nan 8.230 nan 0.000 0.458 483 N N 1.870 120.531 118.700 -0.066 0.000 2.192 483 N HA -0.114 4.627 4.740 0.003 0.000 0.188 483 N C 0.812 176.292 175.510 -0.051 0.000 1.013 483 N CA 0.920 53.938 53.050 -0.053 0.000 0.863 483 N CB -0.322 38.140 38.487 -0.041 0.000 0.990 483 N HN 0.435 nan 8.380 nan 0.000 0.430 484 I N 0.000 120.538 120.570 -0.053 0.000 2.984 484 I HA 0.000 4.172 4.170 0.003 0.000 0.288 484 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 484 I CB 0.000 37.970 38.000 -0.051 0.000 1.214 484 I HN 0.000 nan 8.210 nan 0.000 0.494