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_A 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 GKKFPVTXXX 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 0.006 0.000 0.967 9 F CA 0.000 58.023 58.000 0.038 0.000 1.383 9 F CB 0.000 39.080 39.000 0.134 0.000 1.145 10 N N 6.807 125.071 118.700 -0.726 0.000 2.518 10 N HA 0.269 5.008 4.740 -0.002 0.000 0.254 10 N C 0.619 175.641 175.510 -0.814 0.000 0.979 10 N CA -0.427 52.276 53.050 -0.578 0.000 0.930 10 N CB 1.160 39.421 38.487 -0.378 0.000 1.152 10 N HN 0.917 nan 8.380 nan 0.000 0.505 11 I N 2.785 122.981 120.570 -0.623 0.000 2.530 11 I HA -0.207 3.962 4.170 -0.002 0.000 0.257 11 I C 0.803 176.874 176.117 -0.076 0.000 1.179 11 I CA 0.895 62.008 61.300 -0.312 0.000 1.440 11 I CB 0.321 38.357 38.000 0.061 0.000 1.087 11 I HN 0.474 nan 8.210 nan 0.000 0.440 12 L N 0.066 121.136 121.223 -0.255 0.000 2.465 12 L HA -0.033 4.306 4.340 -0.002 0.000 0.224 12 L C 1.516 178.483 176.870 0.161 0.000 1.145 12 L CA 1.285 56.068 54.840 -0.094 0.000 0.834 12 L CB -0.247 41.517 42.059 -0.491 0.000 0.944 12 L HN 0.246 nan 8.230 nan 0.000 0.451 13 L N -1.365 119.802 121.223 -0.093 0.000 2.959 13 L HA 0.361 4.700 4.340 -0.002 0.000 0.259 13 L C 0.819 177.634 176.870 -0.092 0.000 1.185 13 L CA -0.134 54.644 54.840 -0.104 0.000 0.998 13 L CB 0.161 42.050 42.059 -0.284 0.000 1.337 13 L HN 0.065 nan 8.230 nan 0.000 0.555 14 A N 0.235 123.006 122.820 -0.082 0.000 3.249 14 A HA 0.585 4.904 4.320 -0.002 0.000 0.297 14 A C 0.036 177.619 177.584 -0.003 0.000 1.302 14 A CA -0.050 51.957 52.037 -0.051 0.000 1.074 14 A CB 0.183 19.151 19.000 -0.054 0.000 1.132 14 A HN 0.125 nan 8.150 nan 0.000 0.575 15 T N -0.724 113.795 114.554 -0.059 0.000 2.802 15 T HA 0.281 4.630 4.350 -0.002 0.000 0.311 15 T C -1.676 172.961 174.700 -0.105 0.000 1.405 15 T CA -0.648 61.349 62.100 -0.173 0.000 1.016 15 T CB 1.097 69.611 68.868 -0.589 0.000 1.352 15 T HN 0.341 nan 8.240 nan 0.000 0.498 16 D N 2.107 122.477 120.400 -0.050 0.000 2.455 16 D HA 0.142 4.781 4.640 -0.002 0.000 0.241 16 D C 1.142 177.490 176.300 0.080 0.000 1.138 16 D CA 0.239 54.287 54.000 0.081 0.000 0.877 16 D CB 1.481 42.449 40.800 0.280 0.000 1.187 16 D HN 0.507 nan 8.370 nan 0.000 0.451 17 S N 1.904 117.680 115.700 0.127 0.000 2.365 17 S HA -0.253 4.216 4.470 -0.002 0.000 0.225 17 S C 1.903 176.658 174.600 0.257 0.000 1.039 17 S CA 1.261 59.563 58.200 0.169 0.000 1.033 17 S CB -0.520 62.762 63.200 0.137 0.000 0.887 17 S HN 0.722 nan 8.310 nan 0.000 0.447 18 Y N 1.498 121.782 120.300 -0.027 0.000 2.315 18 Y HA -0.015 4.534 4.550 -0.002 0.000 0.288 18 Y C 1.759 177.337 175.900 -0.537 0.000 1.154 18 Y CA 0.907 58.947 58.100 -0.100 0.000 1.229 18 Y CB -0.478 37.976 38.460 -0.009 0.000 0.980 18 Y HN 0.081 nan 8.280 nan 0.000 0.540 19 K N 0.690 120.676 120.400 -0.690 0.000 2.515 19 K HA -0.045 4.274 4.320 -0.002 0.000 0.196 19 K C 1.727 178.026 176.600 -0.501 0.000 1.038 19 K CA 0.864 56.529 56.287 -1.036 0.000 0.967 19 K CB 0.022 32.174 32.500 -0.580 0.000 0.780 19 K HN 0.294 nan 8.250 nan 0.000 0.483 20 V N 1.050 120.763 119.914 -0.335 0.000 2.591 20 V HA -0.161 3.958 4.120 -0.002 0.000 0.249 20 V C 2.241 178.374 176.094 0.064 0.000 1.053 20 V CA 2.147 64.422 62.300 -0.041 0.000 1.068 20 V CB -0.220 31.464 31.823 -0.232 0.000 0.689 20 V HN 0.499 nan 8.190 nan 0.000 0.462 21 T N -3.848 110.600 114.554 -0.178 0.000 3.107 21 T HA -0.030 4.319 4.350 -0.002 0.000 0.249 21 T C 1.556 176.207 174.700 -0.082 0.000 1.096 21 T CA 0.219 62.193 62.100 -0.211 0.000 1.012 21 T CB -0.318 68.400 68.868 -0.250 0.000 0.977 21 T HN 0.445 nan 8.240 nan 0.000 0.527 22 H N 1.317 120.388 119.070 0.001 0.000 2.423 22 H HA 0.006 4.561 4.556 -0.002 0.000 0.297 22 H C 1.833 177.323 175.328 0.270 0.000 1.075 22 H CA 1.175 57.284 56.048 0.102 0.000 1.342 22 H CB -0.928 28.963 29.762 0.216 0.000 1.395 22 H HN 0.814 nan 8.280 nan 0.000 0.530 23 Y N 1.009 121.531 120.300 0.369 0.000 2.465 23 Y HA -0.087 4.462 4.550 -0.002 0.000 0.289 23 Y C 1.412 177.492 175.900 0.300 0.000 1.150 23 Y CA 0.812 59.090 58.100 0.297 0.000 1.293 23 Y CB -0.310 38.059 38.460 -0.152 0.000 0.977 23 Y HN -0.031 nan 8.280 nan 0.000 0.556 24 K N 0.216 120.370 120.400 -0.410 0.000 2.374 24 K HA 0.103 4.422 4.320 -0.002 0.000 0.196 24 K C 1.018 177.572 176.600 -0.076 0.000 1.023 24 K CA 0.323 56.431 56.287 -0.299 0.000 1.103 24 K CB 0.177 32.373 32.500 -0.506 0.000 0.848 24 K HN 0.553 nan 8.250 nan 0.000 0.528 25 Q N -0.757 119.059 119.800 0.027 0.000 2.280 25 Q HA 0.116 4.455 4.340 -0.002 0.000 0.228 25 Q C -0.271 175.682 176.000 -0.079 0.000 0.857 25 Q CA -0.098 55.671 55.803 -0.056 0.000 0.939 25 Q CB 0.396 29.043 28.738 -0.151 0.000 1.114 25 Q HN 0.167 nan 8.270 nan 0.000 0.514 26 Y N 1.939 122.260 120.300 0.035 0.000 2.330 26 Y HA 0.157 4.706 4.550 -0.002 0.000 0.341 26 Y C -1.830 174.034 175.900 -0.060 0.000 1.278 26 Y CA -2.146 55.960 58.100 0.010 0.000 1.453 26 Y CB -0.128 38.383 38.460 0.085 0.000 1.342 26 Y HN -0.062 nan 8.280 nan 0.000 0.590 27 P HA 0.123 nan 4.420 nan 0.000 0.271 27 P C -2.560 174.710 177.300 -0.049 0.000 1.226 27 P CA -0.975 62.120 63.100 -0.008 0.000 0.765 27 P CB 0.237 31.926 31.700 -0.019 0.000 0.835 28 P HA -0.062 nan 4.420 nan 0.000 0.264 28 P C -0.134 177.106 177.300 -0.100 0.000 1.179 28 P CA 0.765 63.819 63.100 -0.077 0.000 0.763 28 P CB 0.089 31.760 31.700 -0.049 0.000 0.806 29 N N -1.833 116.790 118.700 -0.128 0.000 2.901 29 N HA -0.126 4.613 4.740 -0.002 0.000 0.248 29 N C -0.719 174.700 175.510 -0.152 0.000 1.044 29 N CA 1.193 54.172 53.050 -0.117 0.000 0.847 29 N CB -2.529 35.913 38.487 -0.075 0.000 1.127 29 N HN 0.344 nan 8.380 nan 0.000 0.562 30 T N 0.003 114.406 114.554 -0.253 0.000 2.814 30 T HA 0.393 4.742 4.350 -0.002 0.000 0.297 30 T C 1.211 175.756 174.700 -0.257 0.000 0.956 30 T CA 0.301 62.242 62.100 -0.265 0.000 1.123 30 T CB 0.963 69.631 68.868 -0.333 0.000 0.902 30 T HN 0.347 nan 8.240 nan 0.000 0.528 31 S N 1.703 117.340 115.700 -0.106 0.000 2.701 31 S HA 0.384 4.853 4.470 -0.002 0.000 0.242 31 S C 0.068 174.689 174.600 0.034 0.000 1.025 31 S CA -0.662 57.528 58.200 -0.016 0.000 1.016 31 S CB 0.131 63.325 63.200 -0.010 0.000 0.977 31 S HN 0.518 nan 8.310 nan 0.000 0.546 32 K N 0.577 120.989 120.400 0.021 0.000 2.561 32 K HA 0.589 4.908 4.320 -0.002 0.000 0.254 32 K C -2.233 174.413 176.600 0.076 0.000 0.942 32 K CA -0.347 55.978 56.287 0.064 0.000 0.818 32 K CB 2.090 34.628 32.500 0.063 0.000 1.306 32 K HN 0.011 nan 8.250 nan 0.000 0.435 33 V N 5.197 125.194 119.914 0.137 0.000 2.447 33 V HA 0.387 4.506 4.120 -0.002 0.000 0.292 33 V C -1.516 174.744 176.094 0.278 0.000 1.021 33 V CA -0.716 61.694 62.300 0.183 0.000 0.850 33 V CB 1.191 33.087 31.823 0.122 0.000 1.005 33 V HN 0.759 nan 8.190 nan 0.000 0.426 34 Y N 4.038 124.455 120.300 0.194 0.000 2.328 34 Y HA 0.714 5.263 4.550 -0.002 0.000 0.337 34 Y C 0.268 176.276 175.900 0.179 0.000 0.966 34 Y CA 0.075 58.310 58.100 0.225 0.000 1.136 34 Y CB 1.665 40.336 38.460 0.352 0.000 1.170 34 Y HN 0.629 nan 8.280 nan 0.000 0.470 35 S N 5.317 120.929 115.700 -0.147 0.000 2.632 35 S HA 0.615 5.084 4.470 -0.002 0.000 0.289 35 S C -1.677 172.660 174.600 -0.440 0.000 1.115 35 S CA -0.717 57.312 58.200 -0.284 0.000 0.889 35 S CB 1.651 64.522 63.200 -0.548 0.000 1.116 35 S HN 0.685 nan 8.310 nan 0.000 0.486 36 Y N -0.552 119.365 120.300 -0.639 0.000 2.615 36 Y HA 0.841 5.390 4.550 -0.002 0.000 0.341 36 Y C -1.703 173.919 175.900 -0.464 0.000 1.089 36 Y CA -1.561 56.261 58.100 -0.464 0.000 1.049 36 Y CB 1.002 39.311 38.460 -0.251 0.000 1.296 36 Y HN 0.574 nan 8.280 nan 0.000 0.470 37 F N 2.291 121.776 119.950 -0.774 0.000 2.507 37 F HA 0.621 5.147 4.527 -0.002 0.000 0.325 37 F C -1.022 174.520 175.800 -0.430 0.000 1.116 37 F CA -0.383 57.154 58.000 -0.771 0.000 0.930 37 F CB 1.602 39.792 39.000 -1.349 0.000 1.146 37 F HN 0.791 nan 8.300 nan 0.000 0.447 38 E N 3.448 123.155 120.200 -0.821 0.000 2.413 38 E HA 0.456 4.805 4.350 -0.002 0.000 0.277 38 E C -1.854 174.421 176.600 -0.542 0.000 0.958 38 E CA -1.132 55.023 56.400 -0.408 0.000 0.779 38 E CB 1.485 31.138 29.700 -0.078 0.000 1.278 38 E HN 0.505 nan 8.360 nan 0.000 0.456 39 C N 2.376 121.542 119.300 -0.223 0.000 2.125 39 C HA 0.368 4.827 4.460 -0.002 0.000 0.355 39 C C 0.575 175.513 174.990 -0.087 0.000 1.047 39 C CA -0.488 58.446 59.018 -0.140 0.000 1.501 39 C CB -1.549 26.195 27.740 0.007 0.000 1.783 39 C HN 0.633 nan 8.230 nan 0.000 0.455 40 R N 2.300 122.729 120.500 -0.118 0.000 2.538 40 R HA -0.055 4.284 4.340 -0.002 0.000 0.273 40 R C 0.639 176.928 176.300 -0.018 0.000 0.967 40 R CA 0.892 56.958 56.100 -0.057 0.000 1.101 40 R CB 0.474 30.734 30.300 -0.065 0.000 0.908 40 R HN 0.814 nan 8.270 nan 0.000 0.411 55 E N -0.541 119.724 120.200 0.108 0.000 2.511 55 E HA 0.016 4.365 4.350 -0.002 0.000 0.196 55 E C 0.032 176.676 176.600 0.072 0.000 1.066 55 E CA 0.436 56.884 56.400 0.079 0.000 0.871 55 E CB 0.900 30.627 29.700 0.044 0.000 0.863 55 E HN 0.531 nan 8.360 nan 0.000 0.520 56 E N 1.315 121.569 120.200 0.090 0.000 2.265 56 E HA 0.152 4.501 4.350 -0.002 0.000 0.262 56 E C -1.291 175.364 176.600 0.092 0.000 0.889 56 E CA -0.520 55.918 56.400 0.064 0.000 0.789 56 E CB 1.745 31.469 29.700 0.041 0.000 1.221 56 E HN 0.189 nan 8.360 nan 0.000 0.414 57 T N -0.467 114.132 114.554 0.075 0.000 2.885 57 T HA 0.554 4.903 4.350 -0.002 0.000 0.285 57 T C -0.298 174.463 174.700 0.101 0.000 1.019 57 T CA -0.726 61.437 62.100 0.104 0.000 1.010 57 T CB 1.405 70.352 68.868 0.132 0.000 1.022 57 T HN 0.088 nan 8.240 nan 0.000 0.466 58 V N 3.605 123.583 119.914 0.108 0.000 2.383 58 V HA 0.383 4.503 4.120 -0.002 0.000 0.275 58 V C -0.313 175.899 176.094 0.195 0.000 1.036 58 V CA -0.867 61.495 62.300 0.103 0.000 0.889 58 V CB 0.367 32.199 31.823 0.014 0.000 0.985 58 V HN 0.877 nan 8.190 nan 0.000 0.459 59 F N 7.437 127.444 119.950 0.096 0.000 2.413 59 F HA 0.573 5.099 4.527 -0.001 0.000 0.359 59 F C -0.670 175.213 175.800 0.139 0.000 1.122 59 F CA -0.583 57.494 58.000 0.128 0.000 1.160 59 F CB 0.173 39.245 39.000 0.121 0.000 1.146 59 F HN 0.532 nan 8.300 nan 0.000 0.514 60 Y N 4.395 124.337 120.300 -0.596 0.000 2.519 60 Y HA 0.532 5.081 4.550 -0.002 0.000 0.336 60 Y C 0.088 175.700 175.900 -0.479 0.000 1.089 60 Y CA -0.607 57.175 58.100 -0.530 0.000 1.025 60 Y CB 1.960 40.221 38.460 -0.331 0.000 1.318 60 Y HN 0.726 nan 8.280 nan 0.000 0.452 61 G N 3.681 111.776 108.800 -1.175 0.000 2.284 61 G HA2 -0.256 3.704 3.960 -0.002 0.000 0.201 61 G HA3 -0.256 3.704 3.960 -0.002 0.000 0.201 61 G C 0.754 175.400 174.900 -0.424 0.000 0.998 61 G CA 0.144 44.728 45.100 -0.859 0.000 0.651 61 G HN 0.841 nan 8.290 nan 0.000 0.489 62 L N 0.481 121.432 121.223 -0.453 0.000 2.012 62 L HA -0.100 4.240 4.340 -0.002 0.000 0.210 62 L C 2.840 179.596 176.870 -0.190 0.000 1.073 62 L CA 2.743 57.394 54.840 -0.315 0.000 0.748 62 L CB -0.333 41.571 42.059 -0.259 0.000 0.891 62 L HN 0.541 nan 8.230 nan 0.000 0.431 63 Q N -1.156 118.588 119.800 -0.094 0.000 2.133 63 Q HA -0.330 4.009 4.340 -0.002 0.000 0.208 63 Q C 2.102 177.979 176.000 -0.204 0.000 0.991 63 Q CA 2.530 58.277 55.803 -0.093 0.000 0.867 63 Q CB -0.396 28.295 28.738 -0.080 0.000 0.911 63 Q HN 0.578 nan 8.270 nan 0.000 0.417 64 Y N 0.602 120.671 120.300 -0.386 0.000 2.128 64 Y HA -0.248 4.301 4.550 -0.002 0.000 0.284 64 Y C 1.771 177.375 175.900 -0.495 0.000 1.154 64 Y CA 2.011 59.741 58.100 -0.617 0.000 1.149 64 Y CB -0.256 37.867 38.460 -0.561 0.000 0.976 64 Y HN 0.125 nan 8.280 nan 0.000 0.505 65 I N -0.269 120.114 120.570 -0.313 0.000 2.315 65 I HA -0.314 3.856 4.170 -0.002 0.000 0.248 65 I C 2.318 178.261 176.117 -0.290 0.000 1.117 65 I CA 1.109 62.248 61.300 -0.269 0.000 1.404 65 I CB -0.473 37.444 38.000 -0.139 0.000 1.071 65 I HN 0.295 nan 8.210 nan 0.000 0.419 66 L N 0.362 121.421 121.223 -0.272 0.000 1.976 66 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 66 L C 2.430 179.208 176.870 -0.154 0.000 1.071 66 L CA 1.573 56.272 54.840 -0.235 0.000 0.746 66 L CB -0.889 41.103 42.059 -0.112 0.000 0.890 66 L HN 0.343 nan 8.230 nan 0.000 0.432 67 N N 0.325 118.936 118.700 -0.148 0.000 2.028 67 N HA -0.229 4.510 4.740 -0.002 0.000 0.194 67 N C 1.868 177.264 175.510 -0.190 0.000 1.050 67 N CA 1.417 54.416 53.050 -0.086 0.000 0.848 67 N CB -0.203 38.303 38.487 0.032 0.000 1.038 67 N HN 0.264 nan 8.380 nan 0.000 0.423 68 K N -0.028 120.120 120.400 -0.419 0.000 2.152 68 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 68 K C 1.062 177.171 176.600 -0.817 0.000 1.048 68 K CA 1.420 57.279 56.287 -0.714 0.000 0.933 68 K CB 0.064 31.761 32.500 -1.338 0.000 0.721 68 K HN 0.321 nan 8.250 nan 0.000 0.447 69 Y N -1.531 118.540 120.300 -0.380 0.000 2.526 69 Y HA 0.168 4.717 4.550 -0.002 0.000 0.265 69 Y C 1.487 177.334 175.900 -0.088 0.000 1.092 69 Y CA -0.385 57.529 58.100 -0.311 0.000 1.277 69 Y CB 0.689 38.881 38.460 -0.447 0.000 1.228 69 Y HN -0.123 nan 8.280 nan 0.000 0.507 70 L N -0.262 120.953 121.223 -0.012 0.000 2.609 70 L HA 0.169 4.508 4.340 -0.002 0.000 0.230 70 L C 0.777 177.745 176.870 0.164 0.000 1.087 70 L CA 0.072 54.887 54.840 -0.041 0.000 0.874 70 L CB 0.278 42.055 42.059 -0.470 0.000 1.114 70 L HN -0.111 nan 8.230 nan 0.000 0.488 71 K N 1.218 121.725 120.400 0.179 0.000 2.355 71 K HA 0.317 4.636 4.320 -0.002 0.000 0.270 71 K C 0.902 177.535 176.600 0.056 0.000 1.003 71 K CA 0.818 57.252 56.287 0.246 0.000 0.957 71 K CB 0.519 33.097 32.500 0.130 0.000 0.939 71 K HN 0.127 nan 8.250 nan 0.000 0.482 72 G N 2.826 111.603 108.800 -0.038 0.000 2.574 72 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.282 72 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.282 72 G C -0.622 173.780 174.900 -0.830 0.000 1.257 72 G CA 0.224 45.095 45.100 -0.382 0.000 0.956 72 G HN 0.738 nan 8.290 nan 0.000 0.560 73 K N 0.789 120.814 120.400 -0.624 0.000 2.228 73 K HA 0.373 4.692 4.320 -0.002 0.000 0.284 73 K C 1.534 178.074 176.600 -0.101 0.000 1.088 73 K CA 0.358 56.458 56.287 -0.311 0.000 0.941 73 K CB 0.058 32.539 32.500 -0.031 0.000 1.158 73 K HN 1.030 nan 8.250 nan 0.000 0.438 74 V N 1.409 121.295 119.914 -0.046 0.000 3.660 74 V HA 0.160 4.279 4.120 -0.002 0.000 0.276 74 V C 0.212 176.318 176.094 0.019 0.000 1.317 74 V CA -0.275 62.046 62.300 0.035 0.000 1.097 74 V CB 0.553 32.439 31.823 0.104 0.000 0.863 74 V HN 0.208 nan 8.190 nan 0.000 0.438 75 V N 2.272 122.216 119.914 0.050 0.000 2.459 75 V HA 0.763 4.882 4.120 -0.002 0.000 0.295 75 V C 0.092 176.218 176.094 0.052 0.000 1.029 75 V CA 0.473 62.803 62.300 0.051 0.000 0.874 75 V CB 1.272 33.219 31.823 0.206 0.000 0.985 75 V HN 0.659 nan 8.190 nan 0.000 0.438 76 T N 0.470 115.032 114.554 0.014 0.000 2.900 76 T HA 0.461 4.810 4.350 -0.002 0.000 0.303 76 T C 0.524 175.235 174.700 0.019 0.000 1.142 76 T CA -0.708 61.405 62.100 0.022 0.000 1.007 76 T CB 2.176 71.047 68.868 0.004 0.000 1.156 76 T HN 0.430 nan 8.240 nan 0.000 0.490 77 K N 1.166 121.585 120.400 0.031 0.000 2.089 77 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 77 K C 1.635 178.241 176.600 0.010 0.000 1.048 77 K CA 2.277 58.584 56.287 0.033 0.000 0.926 77 K CB -0.624 31.894 32.500 0.030 0.000 0.714 77 K HN 0.716 nan 8.250 nan 0.000 0.448 78 E N 0.611 120.807 120.200 -0.008 0.000 2.017 78 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 78 E C 1.951 178.514 176.600 -0.062 0.000 0.997 78 E CA 1.673 58.055 56.400 -0.030 0.000 0.804 78 E CB -0.145 29.536 29.700 -0.031 0.000 0.757 78 E HN 0.335 nan 8.360 nan 0.000 0.448 79 K N 0.185 120.537 120.400 -0.080 0.000 2.113 79 K HA -0.130 4.190 4.320 -0.002 0.000 0.208 79 K C 2.121 178.618 176.600 -0.172 0.000 1.047 79 K CA 1.229 57.429 56.287 -0.144 0.000 0.928 79 K CB -0.258 32.145 32.500 -0.162 0.000 0.716 79 K HN 0.157 nan 8.250 nan 0.000 0.446 80 I N 0.719 121.238 120.570 -0.085 0.000 2.252 80 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 80 I C 2.613 178.719 176.117 -0.017 0.000 1.102 80 I CA 0.947 62.249 61.300 0.002 0.000 1.385 80 I CB -0.254 37.824 38.000 0.130 0.000 1.064 80 I HN 0.184 nan 8.210 nan 0.000 0.414 81 Q N 0.792 120.579 119.800 -0.022 0.000 2.050 81 Q HA -0.263 4.076 4.340 -0.002 0.000 0.202 81 Q C 2.040 177.974 176.000 -0.111 0.000 0.980 81 Q CA 1.823 57.608 55.803 -0.031 0.000 0.840 81 Q CB -0.342 28.384 28.738 -0.020 0.000 0.898 81 Q HN 0.566 nan 8.270 nan 0.000 0.424 82 E N -0.196 119.913 120.200 -0.153 0.000 2.058 82 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 82 E C 1.820 178.219 176.600 -0.335 0.000 0.997 82 E CA 1.233 57.509 56.400 -0.206 0.000 0.801 82 E CB -0.042 29.539 29.700 -0.200 0.000 0.746 82 E HN 0.276 nan 8.360 nan 0.000 0.450 83 A N 1.598 124.140 122.820 -0.463 0.000 1.877 83 A HA -0.238 4.081 4.320 -0.002 0.000 0.216 83 A C 2.171 179.269 177.584 -0.811 0.000 1.186 83 A CA 1.906 53.456 52.037 -0.812 0.000 0.620 83 A CB -0.634 17.799 19.000 -0.946 0.000 0.822 83 A HN 0.294 nan 8.150 nan 0.000 0.443 84 K N -0.455 119.603 120.400 -0.570 0.000 2.044 84 K HA -0.243 4.076 4.320 -0.002 0.000 0.210 84 K C 1.391 177.949 176.600 -0.070 0.000 1.049 84 K CA 1.992 58.170 56.287 -0.183 0.000 0.927 84 K CB -0.270 32.281 32.500 0.085 0.000 0.713 84 K HN 0.462 nan 8.250 nan 0.000 0.443 85 D N 0.115 120.449 120.400 -0.109 0.000 2.144 85 D HA -0.124 4.515 4.640 -0.002 0.000 0.200 85 D C 2.047 178.302 176.300 -0.074 0.000 0.978 85 D CA 0.981 54.945 54.000 -0.060 0.000 0.833 85 D CB -0.211 40.547 40.800 -0.069 0.000 0.961 85 D HN 0.081 nan 8.370 nan 0.000 0.470 86 V N 0.712 120.508 119.914 -0.197 0.000 2.223 86 V HA -0.261 3.858 4.120 -0.002 0.000 0.244 86 V C 2.241 178.320 176.094 -0.025 0.000 1.045 86 V CA 1.471 63.643 62.300 -0.214 0.000 1.000 86 V CB -0.929 30.626 31.823 -0.447 0.000 0.635 86 V HN 0.242 nan 8.190 nan 0.000 0.445 87 Y N 0.349 120.677 120.300 0.046 0.000 2.207 87 Y HA -0.323 4.226 4.550 -0.002 0.000 0.287 87 Y C 2.624 178.717 175.900 0.322 0.000 1.156 87 Y CA 1.500 59.769 58.100 0.282 0.000 1.182 87 Y CB -0.263 38.395 38.460 0.328 0.000 0.979 87 Y HN 0.197 nan 8.280 nan 0.000 0.521 88 K N 0.921 121.520 120.400 0.332 0.000 2.113 88 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 88 K C 1.499 178.225 176.600 0.210 0.000 1.047 88 K CA 1.840 58.277 56.287 0.249 0.000 0.928 88 K CB -0.163 32.429 32.500 0.154 0.000 0.716 88 K HN 0.185 nan 8.250 nan 0.000 0.446 89 E N -0.898 119.401 120.200 0.165 0.000 2.170 89 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 89 E C 2.042 178.734 176.600 0.154 0.000 0.981 89 E CA 0.733 57.205 56.400 0.120 0.000 0.830 89 E CB -0.340 29.395 29.700 0.059 0.000 0.775 89 E HN 0.595 nan 8.360 nan 0.000 0.470 90 H N -0.968 118.130 119.070 0.047 0.000 2.326 90 H HA -0.053 4.502 4.556 -0.002 0.000 0.301 90 H C 1.170 176.383 175.328 -0.193 0.000 1.081 90 H CA 1.081 57.069 56.048 -0.100 0.000 1.334 90 H CB 0.140 29.819 29.762 -0.139 0.000 1.385 90 H HN 0.080 nan 8.280 nan 0.000 0.504 91 F N 0.235 120.235 119.950 0.083 0.000 2.749 91 F HA 0.067 4.593 4.527 -0.002 0.000 0.300 91 F C 0.909 176.722 175.800 0.021 0.000 1.103 91 F CA -0.046 57.943 58.000 -0.018 0.000 1.342 91 F CB 0.504 39.508 39.000 0.006 0.000 1.098 91 F HN 0.053 nan 8.300 nan 0.000 0.586 92 Q N 0.891 120.813 119.800 0.203 0.000 2.480 92 Q HA -0.270 4.069 4.340 -0.002 0.000 0.265 92 Q C -0.795 175.292 176.000 0.144 0.000 1.072 92 Q CA 1.445 57.331 55.803 0.137 0.000 1.018 92 Q CB -1.766 27.025 28.738 0.088 0.000 1.433 92 Q HN 0.594 nan 8.270 nan 0.000 0.513 93 D N -1.492 119.025 120.400 0.194 0.000 2.677 93 D HA 0.259 4.898 4.640 -0.002 0.000 0.298 93 D C -1.161 175.238 176.300 0.165 0.000 1.250 93 D CA -0.529 53.557 54.000 0.144 0.000 0.888 93 D CB 1.027 41.892 40.800 0.109 0.000 1.397 93 D HN -0.087 nan 8.370 nan 0.000 0.461 94 D N 1.341 121.813 120.400 0.120 0.000 3.068 94 D HA 0.151 4.790 4.640 -0.002 0.000 0.327 94 D C 0.958 177.335 176.300 0.128 0.000 1.361 94 D CA 0.059 54.149 54.000 0.150 0.000 0.877 94 D CB 1.064 41.940 40.800 0.126 0.000 1.088 94 D HN 0.077 nan 8.370 nan 0.000 0.489 95 V N -0.053 119.895 119.914 0.056 0.000 2.970 95 V HA -0.085 4.034 4.120 -0.002 0.000 0.260 95 V C 1.127 177.332 176.094 0.186 0.000 1.100 95 V CA 0.241 62.538 62.300 -0.005 0.000 1.122 95 V CB -0.877 30.744 31.823 -0.338 0.000 0.721 95 V HN 0.242 nan 8.190 nan 0.000 0.483 96 F N 2.836 122.840 119.950 0.091 0.000 2.623 96 F HA -0.033 4.493 4.527 -0.002 0.000 0.383 96 F C 1.021 176.842 175.800 0.036 0.000 1.077 96 F CA -0.328 57.773 58.000 0.168 0.000 1.268 96 F CB -0.286 38.906 39.000 0.319 0.000 1.053 96 F HN 0.121 nan 8.300 nan 0.000 0.571 97 N N 4.979 123.127 118.700 -0.921 0.000 3.254 97 N HA -0.035 4.704 4.740 -0.002 0.000 0.308 97 N C 1.372 176.090 175.510 -1.320 0.000 1.281 97 N CA 0.079 52.325 53.050 -1.340 0.000 1.212 97 N CB -0.068 37.249 38.487 -1.949 0.000 1.478 97 N HN 0.916 nan 8.380 nan 0.000 0.548 98 E N 1.608 121.119 120.200 -1.147 0.000 2.065 98 E HA -0.284 4.066 4.350 -0.002 0.000 0.201 98 E C 1.206 177.631 176.600 -0.290 0.000 1.016 98 E CA 1.597 57.641 56.400 -0.593 0.000 0.818 98 E CB 0.202 29.843 29.700 -0.098 0.000 0.749 98 E HN 0.466 nan 8.360 nan 0.000 0.453 99 K N -0.237 119.987 120.400 -0.294 0.000 2.103 99 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 99 K C 2.242 178.732 176.600 -0.185 0.000 1.048 99 K CA 1.147 57.328 56.287 -0.177 0.000 0.930 99 K CB -0.372 32.025 32.500 -0.172 0.000 0.716 99 K HN 0.312 nan 8.250 nan 0.000 0.444 100 G N 0.365 108.897 108.800 -0.446 0.000 2.422 100 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 100 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 100 G C 0.987 175.783 174.900 -0.174 0.000 1.146 100 G CA 0.574 45.405 45.100 -0.449 0.000 0.769 100 G HN 0.351 nan 8.290 nan 0.000 0.547 101 W N 0.714 121.924 121.300 -0.151 0.000 2.443 101 W HA 0.118 4.777 4.660 -0.002 0.000 0.296 101 W C 2.538 179.101 176.519 0.074 0.000 1.202 101 W CA 0.510 57.869 57.345 0.022 0.000 1.312 101 W CB -0.153 29.297 29.460 -0.018 0.000 1.120 101 W HN 0.139 nan 8.180 nan 0.000 0.536 102 N N -0.565 118.290 118.700 0.258 0.000 2.205 102 N HA -0.284 4.455 4.740 -0.002 0.000 0.186 102 N C 1.377 177.000 175.510 0.189 0.000 1.015 102 N CA 1.678 54.842 53.050 0.190 0.000 0.862 102 N CB -0.648 37.914 38.487 0.126 0.000 0.986 102 N HN 0.157 nan 8.380 nan 0.000 0.429 103 Y N 1.318 121.667 120.300 0.082 0.000 2.114 103 Y HA -0.111 4.438 4.550 -0.002 0.000 0.284 103 Y C 1.782 177.777 175.900 0.159 0.000 1.143 103 Y CA 1.390 59.542 58.100 0.087 0.000 1.135 103 Y CB -0.394 38.103 38.460 0.061 0.000 0.980 103 Y HN 0.031 nan 8.280 nan 0.000 0.499 104 I N -0.455 120.162 120.570 0.078 0.000 2.286 104 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 104 I C 2.289 178.486 176.117 0.134 0.000 1.115 104 I CA 1.123 62.467 61.300 0.073 0.000 1.392 104 I CB -0.485 37.595 38.000 0.132 0.000 1.065 104 I HN 0.330 nan 8.210 nan 0.000 0.418 105 L N 1.084 122.399 121.223 0.154 0.000 1.988 105 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 105 L C 2.376 179.280 176.870 0.057 0.000 1.071 105 L CA 1.942 56.862 54.840 0.133 0.000 0.744 105 L CB -0.717 41.426 42.059 0.140 0.000 0.893 105 L HN 0.177 nan 8.230 nan 0.000 0.433 106 E N -0.658 119.551 120.200 0.016 0.000 2.150 106 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 106 E C 1.995 178.517 176.600 -0.129 0.000 0.985 106 E CA 1.305 57.685 56.400 -0.033 0.000 0.814 106 E CB -0.040 29.658 29.700 -0.003 0.000 0.752 106 E HN 0.494 nan 8.360 nan 0.000 0.466 107 K N -0.268 119.978 120.400 -0.257 0.000 2.276 107 K HA 0.007 4.326 4.320 -0.002 0.000 0.198 107 K C 0.478 176.724 176.600 -0.591 0.000 1.052 107 K CA 0.396 56.392 56.287 -0.484 0.000 0.984 107 K CB 0.450 32.464 32.500 -0.810 0.000 0.836 107 K HN 0.054 nan 8.250 nan 0.000 0.490 108 Y N 0.793 120.989 120.300 -0.172 0.000 2.696 108 Y HA 0.185 4.734 4.550 -0.002 0.000 0.260 108 Y C -0.591 175.294 175.900 -0.025 0.000 1.165 108 Y CA -0.650 57.386 58.100 -0.107 0.000 1.189 108 Y CB 0.464 38.881 38.460 -0.071 0.000 1.180 108 Y HN 0.140 nan 8.280 nan 0.000 0.538 109 D N 1.142 121.596 120.400 0.090 0.000 2.689 109 D HA -0.195 4.444 4.640 -0.002 0.000 0.237 109 D C 1.275 177.781 176.300 0.344 0.000 1.148 109 D CA 1.395 55.480 54.000 0.142 0.000 0.656 109 D CB -1.090 39.737 40.800 0.045 0.000 1.050 109 D HN 0.750 nan 8.370 nan 0.000 0.426 110 G N -0.074 108.891 108.800 0.274 0.000 2.168 110 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.257 110 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.257 110 G C 0.102 175.145 174.900 0.237 0.000 0.997 110 G CA 0.583 45.829 45.100 0.244 0.000 0.708 110 G HN 0.736 nan 8.290 nan 0.000 0.520 111 H N -0.804 118.346 119.070 0.133 0.000 2.467 111 H HA 0.600 5.155 4.556 -0.002 0.000 0.331 111 H C 0.885 176.232 175.328 0.032 0.000 1.120 111 H CA -0.783 55.325 56.048 0.102 0.000 1.270 111 H CB 0.976 30.783 29.762 0.075 0.000 1.466 111 H HN 0.196 nan 8.280 nan 0.000 0.504 112 L N 5.039 126.354 121.223 0.153 0.000 2.361 112 L HA 0.204 4.543 4.340 -0.002 0.000 0.278 112 L C -1.926 174.889 176.870 -0.090 0.000 1.113 112 L CA -1.749 53.123 54.840 0.053 0.000 0.849 112 L CB 0.535 42.712 42.059 0.197 0.000 1.155 112 L HN 0.464 nan 8.230 nan 0.000 0.452 113 P HA 0.301 nan 4.420 nan 0.000 0.237 113 P C -0.585 176.605 177.300 -0.184 0.000 1.788 113 P CA 0.440 63.284 63.100 -0.426 0.000 1.061 113 P CB 0.014 31.287 31.700 -0.712 0.000 1.967 114 I N 0.312 120.866 120.570 -0.026 0.000 2.894 114 I HA 0.386 4.555 4.170 -0.002 0.000 0.302 114 I C -0.135 176.083 176.117 0.168 0.000 1.188 114 I CA -0.939 60.413 61.300 0.088 0.000 1.014 114 I CB 3.405 41.499 38.000 0.157 0.000 1.242 114 I HN -0.003 nan 8.210 nan 0.000 0.430 115 E N 5.188 125.489 120.200 0.170 0.000 2.218 115 E HA 0.563 4.912 4.350 -0.002 0.000 0.263 115 E C -1.623 175.106 176.600 0.214 0.000 0.879 115 E CA -0.509 56.000 56.400 0.182 0.000 0.762 115 E CB 1.750 31.521 29.700 0.118 0.000 1.166 115 E HN 0.416 nan 8.360 nan 0.000 0.415 116 I N 4.395 125.124 120.570 0.264 0.000 2.362 116 I HA 0.346 4.515 4.170 -0.002 0.000 0.289 116 I C -0.200 176.035 176.117 0.196 0.000 0.994 116 I CA -0.725 60.704 61.300 0.216 0.000 1.158 116 I CB 1.516 39.605 38.000 0.147 0.000 1.315 116 I HN 0.269 nan 8.210 nan 0.000 0.451 117 K N 5.106 125.622 120.400 0.192 0.000 2.207 117 K HA 0.903 5.222 4.320 -0.002 0.000 0.255 117 K C -0.818 175.905 176.600 0.204 0.000 0.941 117 K CA -0.627 55.766 56.287 0.177 0.000 0.825 117 K CB 2.609 35.194 32.500 0.142 0.000 1.119 117 K HN 0.718 nan 8.250 nan 0.000 0.430 118 A N 1.187 124.115 122.820 0.179 0.000 2.599 118 A HA 0.463 4.782 4.320 -0.002 0.000 0.290 118 A C -1.470 176.124 177.584 0.016 0.000 1.101 118 A CA -0.706 51.396 52.037 0.107 0.000 0.674 118 A CB 1.328 20.434 19.000 0.177 0.000 1.277 118 A HN 0.447 nan 8.150 nan 0.000 0.419 119 V N 1.018 120.793 119.914 -0.231 0.000 2.834 119 V HA 0.513 4.632 4.120 -0.002 0.000 0.301 119 V C -2.351 173.574 176.094 -0.282 0.000 1.066 119 V CA -1.838 60.295 62.300 -0.278 0.000 1.052 119 V CB 1.102 32.737 31.823 -0.313 0.000 1.021 119 V HN 0.742 nan 8.190 nan 0.000 0.480 120 P HA 0.061 nan 4.420 nan 0.000 0.264 120 P C -0.604 176.382 177.300 -0.523 0.000 1.183 120 P CA 0.261 62.846 63.100 -0.860 0.000 0.763 120 P CB 0.212 31.235 31.700 -1.128 0.000 0.807 121 E N 1.776 121.565 120.200 -0.686 0.000 2.413 121 E HA 0.191 4.540 4.350 -0.002 0.000 0.263 121 E C 1.335 177.876 176.600 -0.098 0.000 1.015 121 E CA 0.952 57.236 56.400 -0.192 0.000 0.916 121 E CB 0.081 29.683 29.700 -0.163 0.000 0.947 121 E HN 0.793 nan 8.360 nan 0.000 0.440 122 G N 2.641 111.464 108.800 0.039 0.000 2.234 122 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.235 122 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.235 122 G C 0.030 175.029 174.900 0.164 0.000 0.997 122 G CA -0.394 44.714 45.100 0.013 0.000 0.623 122 G HN 0.426 nan 8.290 nan 0.000 0.514 123 F N 1.336 121.285 119.950 -0.003 0.000 2.578 123 F HA 0.440 4.966 4.527 -0.002 0.000 0.376 123 F C 1.023 176.816 175.800 -0.010 0.000 1.085 123 F CA -0.381 57.623 58.000 0.007 0.000 1.260 123 F CB 1.295 40.304 39.000 0.015 0.000 1.095 123 F HN -0.015 nan 8.300 nan 0.000 0.573 124 V N 7.028 126.919 119.914 -0.039 0.000 2.334 124 V HA 0.310 4.429 4.120 -0.002 0.000 0.267 124 V C 0.195 176.169 176.094 -0.199 0.000 1.040 124 V CA -0.418 61.843 62.300 -0.064 0.000 0.866 124 V CB 0.488 32.272 31.823 -0.066 0.000 1.019 124 V HN 0.444 nan 8.190 nan 0.000 0.468 125 I N 7.716 128.160 120.570 -0.210 0.000 2.465 125 I HA 0.437 4.606 4.170 -0.002 0.000 0.291 125 I C -2.172 173.835 176.117 -0.183 0.000 1.014 125 I CA -2.213 58.826 61.300 -0.436 0.000 1.093 125 I CB 2.984 40.687 38.000 -0.495 0.000 1.267 125 I HN 0.394 nan 8.210 nan 0.000 0.431 126 P HA 0.089 nan 4.420 nan 0.000 0.269 126 P C -0.601 176.697 177.300 -0.003 0.000 1.217 126 P CA -0.167 62.925 63.100 -0.013 0.000 0.783 126 P CB 0.603 32.329 31.700 0.044 0.000 0.898 127 R N 0.184 120.700 120.500 0.027 0.000 2.738 127 R HA 0.339 4.678 4.340 -0.002 0.000 0.268 127 R C 1.313 177.628 176.300 0.026 0.000 1.062 127 R CA 0.838 56.955 56.100 0.028 0.000 1.158 127 R CB -0.493 29.831 30.300 0.041 0.000 1.046 127 R HN 0.869 nan 8.270 nan 0.000 0.493 128 G N 0.861 109.673 108.800 0.020 0.000 2.136 128 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.242 128 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.242 128 G C -0.483 174.439 174.900 0.037 0.000 0.989 128 G CA 0.138 45.255 45.100 0.028 0.000 0.682 128 G HN 0.628 nan 8.290 nan 0.000 0.522 129 N N -1.387 117.332 118.700 0.031 0.000 2.404 129 N HA 0.581 5.320 4.740 -0.002 0.000 0.297 129 N C -0.094 175.446 175.510 0.049 0.000 1.163 129 N CA -0.309 52.764 53.050 0.038 0.000 0.864 129 N CB 2.475 40.973 38.487 0.018 0.000 1.247 129 N HN 0.300 nan 8.380 nan 0.000 0.510 130 V N 2.709 122.657 119.914 0.056 0.000 2.508 130 V HA 0.161 4.280 4.120 -0.002 0.000 0.281 130 V C 0.386 176.493 176.094 0.021 0.000 1.041 130 V CA 0.315 62.668 62.300 0.089 0.000 1.016 130 V CB -0.132 31.726 31.823 0.058 0.000 0.984 130 V HN 0.625 nan 8.190 nan 0.000 0.478 131 L N 6.445 127.666 121.223 -0.004 0.000 2.362 131 L HA 0.404 4.744 4.340 -0.002 0.000 0.204 131 L C 0.184 176.978 176.870 -0.126 0.000 1.060 131 L CA 0.389 55.142 54.840 -0.144 0.000 0.827 131 L CB 0.112 42.150 42.059 -0.035 0.000 1.027 131 L HN 0.761 nan 8.230 nan 0.000 0.474 132 F N -1.374 118.580 119.950 0.007 0.000 2.693 132 F HA 0.629 5.155 4.527 -0.002 0.000 0.309 132 F C -0.740 175.122 175.800 0.103 0.000 1.129 132 F CA -1.120 56.895 58.000 0.026 0.000 0.948 132 F CB 1.037 40.063 39.000 0.043 0.000 1.315 132 F HN -0.170 nan 8.300 nan 0.000 0.447 133 T N -0.173 114.584 114.554 0.338 0.000 2.906 133 T HA 0.860 5.209 4.350 -0.002 0.000 0.295 133 T C -1.578 173.219 174.700 0.163 0.000 1.061 133 T CA -0.842 61.312 62.100 0.089 0.000 1.000 133 T CB 1.671 70.431 68.868 -0.180 0.000 1.103 133 T HN 0.932 nan 8.240 nan 0.000 0.486 134 V N 1.985 121.925 119.914 0.044 0.000 2.709 134 V HA 0.783 4.902 4.120 -0.002 0.000 0.308 134 V C -0.787 175.346 176.094 0.066 0.000 1.062 134 V CA -0.901 61.494 62.300 0.157 0.000 0.901 134 V CB 1.489 33.541 31.823 0.382 0.000 1.003 134 V HN 1.200 nan 8.190 nan 0.000 0.425 135 E N 2.060 122.333 120.200 0.122 0.000 2.363 135 E HA 0.419 4.768 4.350 -0.002 0.000 0.281 135 E C -1.173 175.488 176.600 0.103 0.000 0.953 135 E CA -1.059 55.432 56.400 0.152 0.000 0.778 135 E CB 1.689 31.552 29.700 0.270 0.000 1.220 135 E HN 0.762 nan 8.360 nan 0.000 0.431 136 N N 0.383 119.112 118.700 0.049 0.000 2.492 136 N HA 0.036 4.775 4.740 -0.002 0.000 0.262 136 N C 0.585 176.098 175.510 0.004 0.000 1.202 136 N CA 0.065 53.091 53.050 -0.040 0.000 0.926 136 N CB 1.133 39.541 38.487 -0.133 0.000 1.078 136 N HN 0.632 nan 8.380 nan 0.000 0.454 137 T N -3.310 111.226 114.554 -0.030 0.000 3.086 137 T HA 0.070 4.419 4.350 -0.002 0.000 0.250 137 T C -0.223 174.486 174.700 0.015 0.000 1.074 137 T CA -0.212 61.891 62.100 0.005 0.000 0.988 137 T CB -0.231 68.632 68.868 -0.010 0.000 0.988 137 T HN 0.627 nan 8.240 nan 0.000 0.530 138 D N 1.305 121.699 120.400 -0.010 0.000 2.788 138 D HA 0.306 4.945 4.640 -0.002 0.000 0.247 138 D C -1.986 174.335 176.300 0.035 0.000 1.236 138 D CA -2.399 51.635 54.000 0.056 0.000 0.898 138 D CB 2.654 43.520 40.800 0.111 0.000 1.401 138 D HN -0.180 nan 8.370 nan 0.000 0.549 139 P HA -0.196 nan 4.420 nan 0.000 0.216 139 P C 1.088 178.456 177.300 0.113 0.000 1.150 139 P CA 1.018 64.161 63.100 0.073 0.000 0.843 139 P CB 0.560 32.294 31.700 0.057 0.000 0.787 140 E N -0.777 119.459 120.200 0.060 0.000 2.204 140 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 140 E C 0.438 177.052 176.600 0.023 0.000 0.990 140 E CA 0.791 57.203 56.400 0.020 0.000 0.821 140 E CB -0.181 29.353 29.700 -0.277 0.000 0.750 140 E HN 0.215 nan 8.360 nan 0.000 0.477 141 C N 1.630 120.831 119.300 -0.166 0.000 2.336 141 C HA 0.166 4.625 4.460 -0.002 0.000 0.332 141 C C 1.276 175.746 174.990 -0.866 0.000 1.375 141 C CA -0.938 57.639 59.018 -0.735 0.000 1.785 141 C CB -2.087 25.259 27.740 -0.657 0.000 2.407 141 C HN 0.539 nan 8.230 nan 0.000 0.562 142 Y N -0.326 119.749 120.300 -0.375 0.000 2.403 142 Y HA -0.136 4.413 4.550 -0.002 0.000 0.291 142 Y C 2.051 177.734 175.900 -0.362 0.000 1.143 142 Y CA 1.050 58.981 58.100 -0.282 0.000 1.257 142 Y CB -0.765 37.595 38.460 -0.166 0.000 0.984 142 Y HN 0.657 nan 8.280 nan 0.000 0.550 143 W N 0.045 120.690 121.300 -1.092 0.000 3.139 143 W HA 0.181 4.840 4.660 -0.002 0.000 0.260 143 W C 1.285 177.675 176.519 -0.216 0.000 1.312 143 W CA -0.158 56.786 57.345 -0.669 0.000 1.606 143 W CB -0.885 28.144 29.460 -0.718 0.000 1.118 143 W HN 0.230 nan 8.180 nan 0.000 0.675 144 L N 1.522 122.058 121.223 -1.145 0.000 2.072 144 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 144 L C 2.525 179.305 176.870 -0.150 0.000 1.079 144 L CA 1.861 56.189 54.840 -0.853 0.000 0.752 144 L CB -0.691 40.688 42.059 -1.134 0.000 0.906 144 L HN -0.122 nan 8.230 nan 0.000 0.436 145 T N 0.150 114.642 114.554 -0.102 0.000 2.597 145 T HA -0.249 4.100 4.350 -0.002 0.000 0.267 145 T C 1.456 176.330 174.700 0.290 0.000 1.053 145 T CA 2.152 64.325 62.100 0.122 0.000 1.165 145 T CB -0.300 68.656 68.868 0.145 0.000 0.863 145 T HN 0.289 nan 8.240 nan 0.000 0.427 146 N N -0.111 118.790 118.700 0.336 0.000 2.467 146 N HA 0.037 4.776 4.740 -0.002 0.000 0.184 146 N C 1.175 176.891 175.510 0.342 0.000 1.106 146 N CA 0.066 53.365 53.050 0.416 0.000 0.892 146 N CB -0.146 38.629 38.487 0.479 0.000 0.969 146 N HN 0.502 nan 8.380 nan 0.000 0.454 147 W N 1.724 123.140 121.300 0.193 0.000 2.381 147 W HA -0.039 4.620 4.660 -0.002 0.000 0.301 147 W C 0.982 177.597 176.519 0.161 0.000 1.205 147 W CA 0.889 58.377 57.345 0.238 0.000 1.285 147 W CB -0.103 29.566 29.460 0.347 0.000 1.133 147 W HN 0.049 nan 8.180 nan 0.000 0.521 148 I N -0.477 120.317 120.570 0.374 0.000 3.749 148 I HA 0.077 4.246 4.170 -0.002 0.000 0.314 148 I C 1.756 177.822 176.117 -0.086 0.000 1.278 148 I CA 0.674 62.087 61.300 0.188 0.000 1.158 148 I CB -0.654 37.451 38.000 0.176 0.000 1.018 148 I HN -0.011 nan 8.210 nan 0.000 0.435 149 E N 2.038 122.117 120.200 -0.202 0.000 2.047 149 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 149 E C 1.737 178.140 176.600 -0.328 0.000 0.987 149 E CA 2.154 58.160 56.400 -0.655 0.000 0.799 149 E CB -0.097 29.336 29.700 -0.444 0.000 0.752 149 E HN 0.520 nan 8.360 nan 0.000 0.449 150 T N 1.805 116.288 114.554 -0.118 0.000 2.624 150 T HA -0.226 4.124 4.350 -0.002 0.000 0.268 150 T C 1.932 176.619 174.700 -0.021 0.000 1.041 150 T CA 1.635 63.719 62.100 -0.028 0.000 1.159 150 T CB -0.388 68.472 68.868 -0.013 0.000 0.863 150 T HN 0.273 nan 8.240 nan 0.000 0.434 151 I N 0.212 120.756 120.570 -0.044 0.000 2.394 151 I HA -0.060 4.109 4.170 -0.002 0.000 0.251 151 I C 1.948 178.022 176.117 -0.072 0.000 1.136 151 I CA 1.101 62.365 61.300 -0.061 0.000 1.425 151 I CB -0.016 37.953 38.000 -0.053 0.000 1.079 151 I HN 0.229 nan 8.210 nan 0.000 0.425 152 L N -0.562 120.602 121.223 -0.098 0.000 2.179 152 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 152 L C 2.318 179.202 176.870 0.023 0.000 1.096 152 L CA 0.450 55.236 54.840 -0.089 0.000 0.779 152 L CB -0.293 41.707 42.059 -0.098 0.000 0.922 152 L HN 0.049 nan 8.230 nan 0.000 0.443 153 V N -0.343 119.621 119.914 0.083 0.000 2.759 153 V HA -0.239 3.880 4.120 -0.002 0.000 0.256 153 V C 2.191 178.542 176.094 0.429 0.000 1.080 153 V CA 1.286 63.779 62.300 0.322 0.000 1.101 153 V CB -0.499 31.505 31.823 0.301 0.000 0.698 153 V HN 0.525 nan 8.190 nan 0.000 0.477 154 Q N 0.328 120.275 119.800 0.245 0.000 2.500 154 Q HA -0.120 4.219 4.340 -0.002 0.000 0.213 154 Q C 2.228 178.199 176.000 -0.049 0.000 0.974 154 Q CA 1.309 57.215 55.803 0.172 0.000 0.918 154 Q CB -0.223 28.539 28.738 0.040 0.000 0.980 154 Q HN 0.824 nan 8.270 nan 0.000 0.505 155 S N 0.461 116.160 115.700 -0.002 0.000 2.507 155 S HA -0.127 4.342 4.470 -0.002 0.000 0.235 155 S C 1.549 176.160 174.600 0.018 0.000 0.988 155 S CA 0.311 58.450 58.200 -0.102 0.000 0.944 155 S CB -0.718 62.370 63.200 -0.186 0.000 0.762 155 S HN 0.673 nan 8.310 nan 0.000 0.526 156 W N 0.963 122.381 121.300 0.197 0.000 2.338 156 W HA -0.232 4.427 4.660 -0.002 0.000 0.304 156 W C 1.820 178.454 176.519 0.193 0.000 1.212 156 W CA 0.845 58.365 57.345 0.292 0.000 1.264 156 W CB -1.252 28.391 29.460 0.304 0.000 1.142 156 W HN 0.343 nan 8.180 nan 0.000 0.512 157 Y N 3.589 123.163 120.300 -1.210 0.000 2.097 157 Y HA -0.133 4.416 4.550 -0.002 0.000 0.282 157 Y C -0.324 175.308 175.900 -0.447 0.000 1.152 157 Y CA 2.284 59.626 58.100 -1.264 0.000 1.136 157 Y CB -1.924 35.734 38.460 -1.337 0.000 0.975 157 Y HN -0.176 nan 8.280 nan 0.000 0.498 158 P HA -0.171 nan 4.420 nan 0.000 0.216 158 P C 1.797 179.027 177.300 -0.116 0.000 1.150 158 P CA 2.223 65.140 63.100 -0.305 0.000 0.837 158 P CB -0.112 31.405 31.700 -0.304 0.000 0.786 159 I N -1.315 119.221 120.570 -0.057 0.000 2.202 159 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 159 I C 2.035 178.186 176.117 0.058 0.000 1.091 159 I CA 1.644 62.987 61.300 0.071 0.000 1.368 159 I CB -1.122 37.016 38.000 0.229 0.000 1.058 159 I HN -0.006 nan 8.210 nan 0.000 0.410 160 T N 0.477 115.066 114.554 0.057 0.000 2.737 160 T HA -0.113 4.236 4.350 -0.002 0.000 0.265 160 T C 2.053 176.723 174.700 -0.049 0.000 1.038 160 T CA 1.214 63.344 62.100 0.051 0.000 1.144 160 T CB -0.372 68.641 68.868 0.240 0.000 0.866 160 T HN 0.074 nan 8.240 nan 0.000 0.434 161 V N 1.883 121.682 119.914 -0.192 0.000 2.255 161 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 161 V C 2.933 178.979 176.094 -0.080 0.000 1.051 161 V CA 1.875 64.053 62.300 -0.203 0.000 1.018 161 V CB -1.285 30.265 31.823 -0.455 0.000 0.641 161 V HN 0.549 nan 8.190 nan 0.000 0.445 162 A N -0.471 122.295 122.820 -0.090 0.000 1.877 162 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 162 A C 2.399 179.975 177.584 -0.013 0.000 1.186 162 A CA 2.652 54.642 52.037 -0.078 0.000 0.620 162 A CB -1.073 17.849 19.000 -0.130 0.000 0.822 162 A HN 0.515 nan 8.150 nan 0.000 0.443 163 T N 0.158 114.724 114.554 0.021 0.000 2.674 163 T HA -0.180 4.169 4.350 -0.002 0.000 0.265 163 T C 1.968 176.758 174.700 0.150 0.000 1.039 163 T CA 1.748 63.896 62.100 0.081 0.000 1.150 163 T CB -0.515 68.410 68.868 0.095 0.000 0.864 163 T HN 0.660 nan 8.240 nan 0.000 0.427 164 N N 0.777 119.559 118.700 0.137 0.000 2.149 164 N HA -0.121 4.619 4.740 -0.002 0.000 0.188 164 N C 1.992 177.616 175.510 0.190 0.000 1.019 164 N CA 1.731 54.924 53.050 0.237 0.000 0.857 164 N CB -0.429 38.136 38.487 0.130 0.000 0.997 164 N HN 0.271 nan 8.380 nan 0.000 0.426 165 S N -0.129 115.664 115.700 0.155 0.000 2.355 165 S HA -0.117 4.352 4.470 -0.002 0.000 0.222 165 S C 2.032 176.784 174.600 0.253 0.000 1.031 165 S CA 1.124 59.466 58.200 0.237 0.000 0.993 165 S CB -0.395 62.981 63.200 0.293 0.000 0.859 165 S HN 0.448 nan 8.310 nan 0.000 0.453 166 R N 0.441 121.013 120.500 0.120 0.000 2.120 166 R HA -0.043 4.297 4.340 -0.002 0.000 0.234 166 R C 2.065 178.399 176.300 0.057 0.000 1.123 166 R CA 1.595 57.714 56.100 0.032 0.000 0.975 166 R CB -0.174 30.113 30.300 -0.023 0.000 0.866 166 R HN 0.363 nan 8.270 nan 0.000 0.446 167 E N 0.443 120.700 120.200 0.096 0.000 2.150 167 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 167 E C 1.878 178.508 176.600 0.050 0.000 0.985 167 E CA 1.042 57.474 56.400 0.053 0.000 0.814 167 E CB -0.020 29.703 29.700 0.039 0.000 0.752 167 E HN 0.516 nan 8.360 nan 0.000 0.466 168 Q N 0.424 120.284 119.800 0.101 0.000 2.119 168 Q HA -0.097 4.242 4.340 -0.002 0.000 0.201 168 Q C 2.156 178.256 176.000 0.166 0.000 0.972 168 Q CA 1.066 56.918 55.803 0.081 0.000 0.847 168 Q CB 0.026 28.805 28.738 0.068 0.000 0.903 168 Q HN 0.074 nan 8.270 nan 0.000 0.433 169 K N 0.884 121.447 120.400 0.271 0.000 2.097 169 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 169 K C 1.732 178.378 176.600 0.077 0.000 1.049 169 K CA 1.191 57.616 56.287 0.230 0.000 0.933 169 K CB 0.162 32.574 32.500 -0.146 0.000 0.717 169 K HN 0.008 nan 8.250 nan 0.000 0.442 170 K N 0.504 120.927 120.400 0.039 0.000 2.026 170 K HA -0.104 4.215 4.320 -0.002 0.000 0.208 170 K C 2.099 178.733 176.600 0.056 0.000 1.048 170 K CA 1.666 57.966 56.287 0.022 0.000 0.929 170 K CB -0.158 32.344 32.500 0.004 0.000 0.713 170 K HN 0.180 nan 8.250 nan 0.000 0.439 171 I N 1.213 121.815 120.570 0.053 0.000 2.264 171 I HA -0.302 3.867 4.170 -0.002 0.000 0.248 171 I C 2.184 178.370 176.117 0.116 0.000 1.111 171 I CA 1.257 62.599 61.300 0.069 0.000 1.382 171 I CB -0.268 37.707 38.000 -0.043 0.000 1.060 171 I HN 0.152 nan 8.210 nan 0.000 0.418 172 L N 0.297 121.571 121.223 0.086 0.000 2.109 172 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 172 L C 2.853 179.811 176.870 0.146 0.000 1.086 172 L CA 1.094 56.007 54.840 0.121 0.000 0.760 172 L CB -0.623 41.536 42.059 0.166 0.000 0.910 172 L HN 0.213 nan 8.230 nan 0.000 0.437 173 A N 0.103 122.986 122.820 0.106 0.000 1.877 173 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 173 A C 2.389 180.010 177.584 0.062 0.000 1.186 173 A CA 1.851 53.927 52.037 0.066 0.000 0.620 173 A CB -0.445 18.568 19.000 0.021 0.000 0.822 173 A HN 0.290 nan 8.150 nan 0.000 0.443 174 K N -1.601 118.848 120.400 0.082 0.000 2.044 174 K HA -0.218 4.101 4.320 -0.002 0.000 0.210 174 K C 1.824 178.398 176.600 -0.043 0.000 1.049 174 K CA 2.085 58.385 56.287 0.021 0.000 0.927 174 K CB -0.343 32.186 32.500 0.048 0.000 0.713 174 K HN 0.543 nan 8.250 nan 0.000 0.443 175 Y N 0.249 120.531 120.300 -0.030 0.000 2.286 175 Y HA -0.114 4.435 4.550 -0.002 0.000 0.293 175 Y C 1.981 177.837 175.900 -0.073 0.000 1.124 175 Y CA 0.550 58.618 58.100 -0.052 0.000 1.178 175 Y CB -0.245 38.197 38.460 -0.030 0.000 1.010 175 Y HN 0.090 nan 8.280 nan 0.000 0.536 176 L N -0.465 120.830 121.223 0.120 0.000 2.046 176 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 176 L C 2.136 179.003 176.870 -0.005 0.000 1.077 176 L CA 1.430 56.304 54.840 0.056 0.000 0.747 176 L CB -0.929 41.178 42.059 0.079 0.000 0.896 176 L HN 0.231 nan 8.230 nan 0.000 0.432 177 L N -0.346 120.870 121.223 -0.011 0.000 2.017 177 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 177 L C 2.419 179.247 176.870 -0.068 0.000 1.073 177 L CA 1.798 56.618 54.840 -0.033 0.000 0.745 177 L CB -0.683 41.357 42.059 -0.031 0.000 0.894 177 L HN 0.370 nan 8.230 nan 0.000 0.432 178 E N -1.115 119.014 120.200 -0.119 0.000 2.058 178 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 178 E C 1.863 178.337 176.600 -0.209 0.000 0.997 178 E CA 1.951 58.257 56.400 -0.156 0.000 0.801 178 E CB -0.241 29.310 29.700 -0.248 0.000 0.746 178 E HN 0.708 nan 8.360 nan 0.000 0.450 179 T N -2.289 112.046 114.554 -0.364 0.000 3.081 179 T HA 0.035 4.384 4.350 -0.002 0.000 0.255 179 T C 1.766 176.365 174.700 -0.167 0.000 1.113 179 T CA 0.890 62.613 62.100 -0.629 0.000 1.082 179 T CB 0.262 68.631 68.868 -0.832 0.000 0.939 179 T HN 0.140 nan 8.240 nan 0.000 0.506 180 S N -0.814 114.844 115.700 -0.071 0.000 2.631 180 S HA 0.546 5.015 4.470 -0.002 0.000 0.246 180 S C 1.879 176.484 174.600 0.008 0.000 1.068 180 S CA 0.576 58.775 58.200 -0.002 0.000 0.995 180 S CB 0.096 63.297 63.200 0.003 0.000 0.944 180 S HN 1.094 nan 8.310 nan 0.000 0.529 181 G N 2.052 110.849 108.800 -0.006 0.000 2.234 181 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.235 181 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.235 181 G C -0.123 174.776 174.900 -0.002 0.000 0.997 181 G CA 0.308 45.407 45.100 -0.000 0.000 0.623 181 G HN 1.043 nan 8.290 nan 0.000 0.514 182 N N -1.249 117.451 118.700 0.001 0.000 3.038 182 N HA 0.733 5.472 4.740 -0.002 0.000 0.307 182 N C -0.174 175.342 175.510 0.010 0.000 1.441 182 N CA -1.071 51.981 53.050 0.004 0.000 0.772 182 N CB 0.473 38.964 38.487 0.007 0.000 1.651 182 N HN 0.067 nan 8.380 nan 0.000 0.593 183 L N -0.407 120.825 121.223 0.014 0.000 3.218 183 L HA 0.376 4.715 4.340 -0.002 0.000 0.279 183 L C -0.953 175.940 176.870 0.038 0.000 1.287 183 L CA -0.423 54.433 54.840 0.026 0.000 1.024 183 L CB -0.494 41.573 42.059 0.014 0.000 1.409 183 L HN 0.500 nan 8.230 nan 0.000 0.580 184 D N 1.716 122.136 120.400 0.034 0.000 2.389 184 D HA 0.371 5.010 4.640 -0.002 0.000 0.263 184 D C 1.394 177.730 176.300 0.061 0.000 1.255 184 D CA 1.235 55.258 54.000 0.038 0.000 0.914 184 D CB 0.955 41.767 40.800 0.021 0.000 1.116 184 D HN 0.443 nan 8.370 nan 0.000 0.502 185 G N 1.994 110.853 108.800 0.099 0.000 2.159 185 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.227 185 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.227 185 G C 0.953 175.987 174.900 0.223 0.000 0.986 185 G CA 0.223 45.419 45.100 0.160 0.000 0.651 185 G HN 0.490 nan 8.290 nan 0.000 0.523 186 L N 1.313 122.634 121.223 0.164 0.000 2.012 186 L HA 0.086 4.425 4.340 -0.002 0.000 0.210 186 L C 2.383 179.388 176.870 0.225 0.000 1.073 186 L CA 2.925 57.867 54.840 0.169 0.000 0.748 186 L CB -0.392 41.709 42.059 0.070 0.000 0.891 186 L HN 0.350 nan 8.230 nan 0.000 0.431 187 E N -1.129 119.142 120.200 0.118 0.000 2.492 187 E HA -0.223 4.126 4.350 -0.002 0.000 0.204 187 E C 0.566 177.154 176.600 -0.020 0.000 1.073 187 E CA 1.003 57.383 56.400 -0.033 0.000 0.887 187 E CB -0.175 29.428 29.700 -0.161 0.000 0.813 187 E HN 0.676 nan 8.360 nan 0.000 0.562 188 Y N -1.167 119.304 120.300 0.286 0.000 2.675 188 Y HA 0.178 4.728 4.550 -0.001 0.000 0.248 188 Y C 1.545 177.559 175.900 0.190 0.000 1.161 188 Y CA -0.437 57.809 58.100 0.244 0.000 1.203 188 Y CB 0.724 39.282 38.460 0.163 0.000 1.262 188 Y HN -0.198 nan 8.280 nan 0.000 0.544 189 K N 0.453 121.050 120.400 0.329 0.000 2.305 189 K HA 0.177 4.496 4.320 -0.002 0.000 0.199 189 K C 0.187 176.834 176.600 0.078 0.000 1.047 189 K CA 0.546 56.967 56.287 0.223 0.000 0.976 189 K CB 0.586 33.261 32.500 0.292 0.000 0.765 189 K HN 0.248 nan 8.250 nan 0.000 0.474 190 L N 1.619 122.677 121.223 -0.275 0.000 2.318 190 L HA 0.217 4.556 4.340 -0.002 0.000 0.277 190 L C -1.080 175.597 176.870 -0.322 0.000 1.008 190 L CA -0.596 53.938 54.840 -0.510 0.000 0.846 190 L CB 0.938 42.298 42.059 -1.166 0.000 1.220 190 L HN 0.087 nan 8.230 nan 0.000 0.423 191 H N 2.624 121.517 119.070 -0.294 0.000 2.467 191 H HA 0.171 4.726 4.556 -0.001 0.000 0.326 191 H C -0.491 174.639 175.328 -0.330 0.000 1.094 191 H CA -0.379 55.553 56.048 -0.193 0.000 1.253 191 H CB 1.389 31.058 29.762 -0.154 0.000 1.439 191 H HN 0.440 nan 8.280 nan 0.000 0.479 192 D N 4.695 124.939 120.400 -0.259 0.000 2.346 192 D HA -0.037 4.602 4.640 -0.002 0.000 0.260 192 D C -0.261 176.231 176.300 0.321 0.000 1.252 192 D CA 0.418 54.309 54.000 -0.182 0.000 0.895 192 D CB -0.054 40.619 40.800 -0.211 0.000 1.097 192 D HN 0.618 nan 8.370 nan 0.000 0.489 193 F N 1.362 121.305 119.950 -0.011 0.000 2.683 193 F HA 0.221 4.747 4.527 -0.002 0.000 0.306 193 F C 2.023 177.848 175.800 0.042 0.000 1.102 193 F CA -0.730 57.301 58.000 0.052 0.000 1.244 193 F CB 1.236 40.264 39.000 0.045 0.000 1.029 193 F HN 0.473 nan 8.300 nan 0.000 0.545 194 G N -0.634 108.274 108.800 0.181 0.000 3.026 194 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.208 194 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.208 194 G C 1.070 176.069 174.900 0.164 0.000 1.169 194 G CA 0.031 45.208 45.100 0.128 0.000 0.788 194 G HN 0.263 nan 8.290 nan 0.000 0.533 195 Y N 2.659 122.987 120.300 0.046 0.000 2.053 195 Y HA -0.265 4.284 4.550 -0.002 0.000 0.277 195 Y C 2.859 178.770 175.900 0.018 0.000 1.159 195 Y CA 1.968 60.083 58.100 0.025 0.000 1.125 195 Y CB -0.238 38.231 38.460 0.014 0.000 0.969 195 Y HN 0.409 nan 8.280 nan 0.000 0.492 196 R N -0.750 119.872 120.500 0.203 0.000 2.189 196 R HA 0.022 4.361 4.340 -0.002 0.000 0.218 196 R C 2.159 178.510 176.300 0.084 0.000 1.074 196 R CA 1.290 57.436 56.100 0.077 0.000 0.991 196 R CB -1.007 29.300 30.300 0.012 0.000 0.883 196 R HN 0.356 nan 8.270 nan 0.000 0.457 197 G N 1.793 110.655 108.800 0.104 0.000 2.623 197 G HA2 0.062 4.021 3.960 -0.002 0.000 0.214 197 G HA3 0.062 4.021 3.960 -0.002 0.000 0.214 197 G C 0.816 175.760 174.900 0.072 0.000 1.138 197 G CA 0.403 45.551 45.100 0.080 0.000 0.794 197 G HN 0.232 nan 8.290 nan 0.000 0.535 198 V N -0.956 119.009 119.914 0.085 0.000 3.336 198 V HA 0.499 4.618 4.120 -0.002 0.000 0.304 198 V C 1.509 177.621 176.094 0.030 0.000 1.073 198 V CA 0.414 62.745 62.300 0.051 0.000 1.074 198 V CB 1.204 33.054 31.823 0.045 0.000 1.161 198 V HN 0.171 nan 8.190 nan 0.000 0.460 199 S N -0.515 115.178 115.700 -0.012 0.000 2.528 199 S HA 0.230 4.699 4.470 -0.002 0.000 0.219 199 S C 0.729 175.327 174.600 -0.005 0.000 0.985 199 S CA 0.321 58.514 58.200 -0.012 0.000 0.914 199 S CB -0.672 62.509 63.200 -0.033 0.000 0.776 199 S HN 1.823 nan 8.310 nan 0.000 0.526 200 S N -0.988 114.712 115.700 -0.000 0.000 2.587 200 S HA 0.474 4.943 4.470 -0.002 0.000 0.269 200 S C 0.059 174.692 174.600 0.055 0.000 1.154 200 S CA -0.685 57.527 58.200 0.020 0.000 0.824 200 S CB 1.241 64.440 63.200 -0.002 0.000 1.118 200 S HN -0.093 nan 8.310 nan 0.000 0.462 201 Q N 1.081 120.929 119.800 0.080 0.000 2.061 201 Q HA -0.080 4.259 4.340 -0.002 0.000 0.204 201 Q C 1.904 177.940 176.000 0.060 0.000 0.984 201 Q CA 2.509 58.386 55.803 0.125 0.000 0.846 201 Q CB -0.511 28.293 28.738 0.109 0.000 0.902 201 Q HN 0.903 nan 8.270 nan 0.000 0.421 202 E N -1.469 118.753 120.200 0.037 0.000 2.077 202 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 202 E C 1.600 178.172 176.600 -0.047 0.000 0.989 202 E CA 1.645 58.054 56.400 0.016 0.000 0.800 202 E CB -0.043 29.691 29.700 0.056 0.000 0.746 202 E HN 0.332 nan 8.360 nan 0.000 0.452 203 T N 0.626 115.138 114.554 -0.070 0.000 2.788 203 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 203 T C 1.802 176.483 174.700 -0.031 0.000 1.044 203 T CA 1.192 63.213 62.100 -0.132 0.000 1.139 203 T CB -0.349 68.367 68.868 -0.253 0.000 0.867 203 T HN 0.378 nan 8.240 nan 0.000 0.454 204 A N 1.483 124.274 122.820 -0.048 0.000 1.865 204 A HA 0.024 4.343 4.320 -0.002 0.000 0.217 204 A C 2.635 180.104 177.584 -0.191 0.000 1.191 204 A CA 2.061 54.018 52.037 -0.133 0.000 0.623 204 A CB -1.455 17.401 19.000 -0.240 0.000 0.826 204 A HN 0.514 nan 8.150 nan 0.000 0.444 205 G N -0.193 108.503 108.800 -0.174 0.000 2.421 205 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 205 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 205 G C 1.553 176.353 174.900 -0.166 0.000 1.171 205 G CA 1.128 46.125 45.100 -0.172 0.000 0.775 205 G HN 0.483 nan 8.290 nan 0.000 0.543 206 I N 1.208 121.665 120.570 -0.188 0.000 2.127 206 I HA -0.120 4.049 4.170 -0.002 0.000 0.241 206 I C 3.129 179.197 176.117 -0.081 0.000 1.075 206 I CA 1.229 62.397 61.300 -0.220 0.000 1.334 206 I CB -0.636 37.237 38.000 -0.212 0.000 1.040 206 I HN 0.254 nan 8.210 nan 0.000 0.405 207 G N 0.362 109.192 108.800 0.050 0.000 2.421 207 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 207 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 207 G C 1.851 176.703 174.900 -0.080 0.000 1.171 207 G CA 0.838 45.875 45.100 -0.105 0.000 0.775 207 G HN 0.504 nan 8.290 nan 0.000 0.543 208 A N 1.178 123.956 122.820 -0.070 0.000 1.972 208 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 208 A C 2.729 180.284 177.584 -0.050 0.000 1.169 208 A CA 2.564 54.561 52.037 -0.068 0.000 0.635 208 A CB -0.637 18.274 19.000 -0.148 0.000 0.810 208 A HN 0.740 nan 8.150 nan 0.000 0.446 209 S N -0.052 115.605 115.700 -0.071 0.000 2.387 209 S HA 0.126 4.595 4.470 -0.002 0.000 0.226 209 S C 2.090 176.672 174.600 -0.032 0.000 1.026 209 S CA 1.129 59.284 58.200 -0.076 0.000 0.972 209 S CB -0.601 62.593 63.200 -0.009 0.000 0.814 209 S HN 0.843 nan 8.310 nan 0.000 0.477 210 A N 1.850 124.663 122.820 -0.012 0.000 1.902 210 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 210 A C 2.115 179.604 177.584 -0.158 0.000 1.181 210 A CA 1.909 53.843 52.037 -0.171 0.000 0.623 210 A CB -1.394 17.555 19.000 -0.085 0.000 0.818 210 A HN 0.761 nan 8.150 nan 0.000 0.443 211 H N -0.104 118.889 119.070 -0.128 0.000 2.421 211 H HA 0.060 4.615 4.556 -0.002 0.000 0.298 211 H C 1.477 176.806 175.328 0.001 0.000 1.087 211 H CA 1.583 57.598 56.048 -0.054 0.000 1.330 211 H CB -0.287 29.436 29.762 -0.065 0.000 1.388 211 H HN 0.367 nan 8.280 nan 0.000 0.526 212 L N -0.209 120.956 121.223 -0.097 0.000 2.551 212 L HA -0.055 4.284 4.340 -0.002 0.000 0.228 212 L C 1.947 178.826 176.870 0.015 0.000 1.153 212 L CA 0.067 54.873 54.840 -0.055 0.000 0.851 212 L CB -0.004 42.044 42.059 -0.018 0.000 0.959 212 L HN 0.217 nan 8.230 nan 0.000 0.451 213 V N 0.113 119.917 119.914 -0.183 0.000 2.626 213 V HA -0.184 3.935 4.120 -0.002 0.000 0.252 213 V C 1.807 177.656 176.094 -0.408 0.000 1.067 213 V CA 1.525 63.523 62.300 -0.503 0.000 1.081 213 V CB -0.383 31.051 31.823 -0.649 0.000 0.686 213 V HN 0.594 nan 8.190 nan 0.000 0.468 214 N N -1.776 116.700 118.700 -0.374 0.000 2.463 214 N HA 0.190 4.929 4.740 -0.002 0.000 0.183 214 N C 0.213 175.256 175.510 -0.778 0.000 1.064 214 N CA 0.379 53.114 53.050 -0.526 0.000 0.879 214 N CB 0.644 38.848 38.487 -0.472 0.000 1.148 214 N HN 0.400 nan 8.380 nan 0.000 0.451 215 F N 0.324 120.002 119.950 -0.454 0.000 2.679 215 F HA 0.449 4.975 4.527 -0.002 0.000 0.341 215 F C 1.260 176.825 175.800 -0.392 0.000 1.095 215 F CA -0.783 56.961 58.000 -0.427 0.000 1.004 215 F CB 1.701 40.425 39.000 -0.461 0.000 1.388 215 F HN -0.412 nan 8.300 nan 0.000 0.505 216 K N -0.342 119.916 120.400 -0.238 0.000 2.440 216 K HA 0.253 4.573 4.320 -0.002 0.000 0.207 216 K C 0.348 176.857 176.600 -0.152 0.000 1.112 216 K CA -0.072 56.061 56.287 -0.257 0.000 1.036 216 K CB 1.171 33.433 32.500 -0.397 0.000 0.935 216 K HN 0.674 nan 8.250 nan 0.000 0.564 217 G N 0.974 109.683 108.800 -0.150 0.000 2.338 217 G HA2 0.313 4.272 3.960 -0.002 0.000 0.295 217 G HA3 0.313 4.272 3.960 -0.002 0.000 0.295 217 G C -0.771 173.768 174.900 -0.601 0.000 1.132 217 G CA 0.149 45.175 45.100 -0.124 0.000 0.922 217 G HN -0.063 nan 8.290 nan 0.000 0.427 218 T N 0.783 114.961 114.554 -0.627 0.000 2.932 218 T HA 0.399 4.748 4.350 -0.002 0.000 0.318 218 T C -0.811 173.869 174.700 -0.032 0.000 1.265 218 T CA -0.531 61.336 62.100 -0.388 0.000 1.036 218 T CB 1.965 70.762 68.868 -0.117 0.000 1.209 218 T HN 0.268 nan 8.240 nan 0.000 0.484 219 D N 1.065 121.547 120.400 0.137 0.000 2.500 219 D HA 0.242 4.881 4.640 -0.002 0.000 0.217 219 D C 0.107 176.506 176.300 0.165 0.000 1.159 219 D CA 0.133 54.262 54.000 0.215 0.000 0.828 219 D CB 0.767 41.719 40.800 0.255 0.000 1.039 219 D HN 0.454 nan 8.370 nan 0.000 0.512 220 T N 0.895 115.484 114.554 0.059 0.000 3.579 220 T HA 0.101 4.450 4.350 -0.002 0.000 0.328 220 T C 1.743 176.333 174.700 -0.184 0.000 1.481 220 T CA -0.148 61.884 62.100 -0.113 0.000 1.144 220 T CB 0.785 69.512 68.868 -0.235 0.000 1.205 220 T HN -0.166 nan 8.240 nan 0.000 0.812 221 V N 2.076 121.986 119.914 -0.006 0.000 2.317 221 V HA -0.316 3.803 4.120 -0.002 0.000 0.251 221 V C 2.809 178.856 176.094 -0.079 0.000 1.065 221 V CA 2.352 64.655 62.300 0.005 0.000 1.049 221 V CB -1.029 30.870 31.823 0.126 0.000 0.651 221 V HN 0.878 nan 8.190 nan 0.000 0.450 222 A N 0.448 123.156 122.820 -0.187 0.000 2.032 222 A HA -0.182 4.137 4.320 -0.002 0.000 0.221 222 A C 2.408 179.896 177.584 -0.159 0.000 1.165 222 A CA 2.041 53.979 52.037 -0.165 0.000 0.645 222 A CB -1.175 17.657 19.000 -0.281 0.000 0.807 222 A HN 0.588 nan 8.150 nan 0.000 0.453 223 G N -0.272 108.404 108.800 -0.206 0.000 2.422 223 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.218 223 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.218 223 G C 1.306 176.106 174.900 -0.166 0.000 1.146 223 G CA 1.054 46.049 45.100 -0.175 0.000 0.769 223 G HN 0.373 nan 8.290 nan 0.000 0.547 224 L N 1.078 122.211 121.223 -0.151 0.000 2.093 224 L HA 0.045 4.385 4.340 -0.002 0.000 0.208 224 L C 3.229 180.038 176.870 -0.102 0.000 1.085 224 L CA 1.625 56.373 54.840 -0.154 0.000 0.755 224 L CB -1.631 40.350 42.059 -0.130 0.000 0.904 224 L HN 0.331 nan 8.230 nan 0.000 0.435 225 A N 0.149 122.934 122.820 -0.059 0.000 1.858 225 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 225 A C 2.426 180.023 177.584 0.021 0.000 1.190 225 A CA 1.612 53.637 52.037 -0.020 0.000 0.617 225 A CB -0.816 18.185 19.000 0.002 0.000 0.827 225 A HN 0.363 nan 8.150 nan 0.000 0.443 226 L N -0.197 121.061 121.223 0.058 0.000 1.989 226 L HA -0.205 4.134 4.340 -0.002 0.000 0.211 226 L C 2.421 179.441 176.870 0.251 0.000 1.071 226 L CA 1.928 56.896 54.840 0.213 0.000 0.749 226 L CB -0.303 41.811 42.059 0.091 0.000 0.890 226 L HN 0.467 nan 8.230 nan 0.000 0.431 227 I N -0.160 120.448 120.570 0.062 0.000 2.208 227 I HA -0.354 3.815 4.170 -0.002 0.000 0.245 227 I C 2.641 178.796 176.117 0.063 0.000 1.097 227 I CA 1.677 62.988 61.300 0.018 0.000 1.363 227 I CB -0.458 37.258 38.000 -0.473 0.000 1.051 227 I HN 0.340 nan 8.210 nan 0.000 0.413 228 K N 1.486 121.877 120.400 -0.015 0.000 2.057 228 K HA -0.243 4.076 4.320 -0.002 0.000 0.207 228 K C 2.259 178.840 176.600 -0.032 0.000 1.049 228 K CA 1.596 57.870 56.287 -0.021 0.000 0.931 228 K CB -0.016 32.457 32.500 -0.045 0.000 0.714 228 K HN 0.144 nan 8.250 nan 0.000 0.440 229 K N -0.795 119.563 120.400 -0.068 0.000 2.116 229 K HA -0.115 4.204 4.320 -0.002 0.000 0.203 229 K C 1.369 177.725 176.600 -0.407 0.000 1.052 229 K CA 1.253 57.379 56.287 -0.268 0.000 0.952 229 K CB 0.074 32.324 32.500 -0.417 0.000 0.729 229 K HN 0.193 nan 8.250 nan 0.000 0.446 230 Y N -1.980 118.294 120.300 -0.044 0.000 2.507 230 Y HA 0.096 4.645 4.550 -0.002 0.000 0.263 230 Y C 1.026 176.701 175.900 -0.377 0.000 1.093 230 Y CA 0.163 58.130 58.100 -0.221 0.000 1.285 230 Y CB 0.486 38.785 38.460 -0.268 0.000 1.115 230 Y HN 0.020 nan 8.280 nan 0.000 0.533 231 Y N -0.916 119.517 120.300 0.221 0.000 2.817 231 Y HA 0.514 5.063 4.550 -0.002 0.000 0.257 231 Y C 1.337 177.339 175.900 0.170 0.000 1.055 231 Y CA 0.139 58.382 58.100 0.237 0.000 1.319 231 Y CB 0.154 38.846 38.460 0.387 0.000 1.481 231 Y HN -0.115 nan 8.280 nan 0.000 0.471 232 G N 0.865 109.836 108.800 0.284 0.000 2.721 232 G HA2 0.139 4.098 3.960 -0.002 0.000 0.686 232 G HA3 0.139 4.098 3.960 -0.002 0.000 0.686 232 G C -0.452 174.566 174.900 0.196 0.000 1.236 232 G CA -0.336 44.864 45.100 0.166 0.000 0.786 232 G HN 0.577 nan 8.290 nan 0.000 0.616 233 T N -1.544 113.084 114.554 0.124 0.000 2.883 233 T HA 0.715 5.064 4.350 -0.002 0.000 0.301 233 T C 1.157 175.910 174.700 0.089 0.000 1.158 233 T CA 0.186 62.365 62.100 0.131 0.000 1.007 233 T CB 2.191 71.135 68.868 0.127 0.000 1.186 233 T HN 1.003 nan 8.240 nan 0.000 0.499 234 K N 0.431 120.884 120.400 0.088 0.000 2.026 234 K HA -0.062 4.257 4.320 -0.002 0.000 0.208 234 K C 0.076 176.716 176.600 0.067 0.000 1.048 234 K CA 1.122 57.451 56.287 0.070 0.000 0.929 234 K CB -0.229 32.311 32.500 0.067 0.000 0.713 234 K HN 0.665 nan 8.250 nan 0.000 0.439 235 D N 0.566 121.014 120.400 0.081 0.000 2.357 235 D HA 0.024 4.663 4.640 -0.002 0.000 0.242 235 D C -1.701 174.637 176.300 0.063 0.000 1.153 235 D CA -1.631 52.423 54.000 0.090 0.000 0.918 235 D CB 0.888 41.771 40.800 0.138 0.000 1.181 235 D HN 0.010 nan 8.370 nan 0.000 0.435 236 P HA -0.123 nan 4.420 nan 0.000 0.216 236 P C 0.090 177.380 177.300 -0.017 0.000 1.150 236 P CA 1.183 64.302 63.100 0.032 0.000 0.843 236 P CB 0.287 32.019 31.700 0.053 0.000 0.787 237 V N -7.385 112.498 119.914 -0.053 0.000 2.925 237 V HA 0.466 4.585 4.120 -0.002 0.000 0.311 237 V C -2.352 173.573 176.094 -0.282 0.000 1.104 237 V CA -2.077 60.106 62.300 -0.194 0.000 0.954 237 V CB 1.693 33.344 31.823 -0.286 0.000 1.022 237 V HN -0.259 nan 8.190 nan 0.000 0.427 238 P HA 0.239 nan 4.420 nan 0.000 0.221 238 P C 0.660 177.779 177.300 -0.302 0.000 1.155 238 P CA 1.336 64.296 63.100 -0.233 0.000 0.812 238 P CB 0.216 31.696 31.700 -0.365 0.000 0.801 239 G N -2.092 106.430 108.800 -0.464 0.000 2.630 239 G HA2 0.629 4.588 3.960 -0.002 0.000 0.296 239 G HA3 0.629 4.588 3.960 -0.002 0.000 0.296 239 G C -1.796 172.715 174.900 -0.648 0.000 1.285 239 G CA -0.425 44.433 45.100 -0.404 0.000 0.958 239 G HN -0.102 nan 8.290 nan 0.000 0.479 240 Y N -1.006 119.357 120.300 0.105 0.000 2.638 240 Y HA 0.803 5.352 4.550 -0.002 0.000 0.339 240 Y C 0.453 176.486 175.900 0.221 0.000 1.084 240 Y CA -0.878 57.320 58.100 0.163 0.000 1.068 240 Y CB 2.369 40.961 38.460 0.220 0.000 1.294 240 Y HN 0.729 nan 8.280 nan 0.000 0.480 241 S N 0.059 115.979 115.700 0.366 0.000 2.705 241 S HA 0.898 5.368 4.470 -0.002 0.000 0.280 241 S C -1.719 172.983 174.600 0.170 0.000 1.174 241 S CA -0.398 57.995 58.200 0.322 0.000 0.823 241 S CB 1.264 64.612 63.200 0.248 0.000 1.162 241 S HN 1.000 nan 8.310 nan 0.000 0.487 242 V N -0.374 119.578 119.914 0.063 0.000 3.078 242 V HA 0.791 4.911 4.120 -0.002 0.000 0.311 242 V C -3.021 172.968 176.094 -0.175 0.000 1.138 242 V CA -2.398 59.867 62.300 -0.057 0.000 1.007 242 V CB 0.490 32.263 31.823 -0.084 0.000 1.045 242 V HN 0.727 nan 8.190 nan 0.000 0.432 243 P HA 0.610 nan 4.420 nan 0.000 0.268 243 P C -0.563 176.463 177.300 -0.457 0.000 1.205 243 P CA 0.435 63.169 63.100 -0.610 0.000 0.771 243 P CB 0.813 31.683 31.700 -1.383 0.000 0.858 244 A N 1.680 124.271 122.820 -0.382 0.000 2.589 244 A HA 0.722 5.041 4.320 -0.002 0.000 0.296 244 A C -1.037 176.430 177.584 -0.195 0.000 1.062 244 A CA -0.486 51.393 52.037 -0.263 0.000 0.686 244 A CB 1.275 20.134 19.000 -0.236 0.000 1.282 244 A HN 0.529 nan 8.150 nan 0.000 0.404 245 A N 0.672 123.405 122.820 -0.144 0.000 2.264 245 A HA 0.777 5.096 4.320 -0.002 0.000 0.304 245 A C 0.086 177.595 177.584 -0.125 0.000 1.100 245 A CA 0.174 52.162 52.037 -0.081 0.000 0.839 245 A CB 0.380 19.365 19.000 -0.024 0.000 1.121 245 A HN 1.141 nan 8.150 nan 0.000 0.496 246 E N -0.763 119.386 120.200 -0.085 0.000 2.378 246 E HA 0.462 4.811 4.350 -0.002 0.000 0.265 246 E C -0.231 176.315 176.600 -0.089 0.000 0.932 246 E CA -0.722 55.610 56.400 -0.113 0.000 0.795 246 E CB 0.657 30.326 29.700 -0.052 0.000 1.296 246 E HN 0.638 nan 8.360 nan 0.000 0.438 247 H N 0.419 119.490 119.070 0.002 0.000 2.353 247 H HA -0.192 4.363 4.556 -0.002 0.000 0.298 247 H C 2.253 177.610 175.328 0.049 0.000 1.103 247 H CA 3.003 59.057 56.048 0.010 0.000 1.293 247 H CB 0.052 29.797 29.762 -0.028 0.000 1.372 247 H HN 0.647 nan 8.280 nan 0.000 0.501 248 S N -0.914 114.879 115.700 0.156 0.000 2.399 248 S HA -0.187 4.282 4.470 -0.002 0.000 0.231 248 S C 2.134 176.830 174.600 0.160 0.000 1.022 248 S CA 1.666 59.944 58.200 0.129 0.000 0.983 248 S CB -0.609 62.641 63.200 0.082 0.000 0.803 248 S HN 0.376 nan 8.310 nan 0.000 0.480 249 T N 0.874 115.522 114.554 0.157 0.000 3.113 249 T HA 0.241 4.590 4.350 -0.002 0.000 0.263 249 T C 1.167 176.087 174.700 0.367 0.000 1.143 249 T CA 0.706 62.941 62.100 0.227 0.000 1.090 249 T CB -0.279 68.684 68.868 0.159 0.000 0.922 249 T HN 0.359 nan 8.240 nan 0.000 0.521 250 I N 0.489 121.241 120.570 0.302 0.000 3.366 250 I HA 0.060 4.229 4.170 -0.002 0.000 0.267 250 I C 2.736 179.084 176.117 0.384 0.000 1.149 250 I CA 1.132 62.617 61.300 0.307 0.000 1.436 250 I CB -1.390 36.738 38.000 0.214 0.000 1.379 250 I HN 0.260 nan 8.210 nan 0.000 0.460 251 T N 0.317 115.044 114.554 0.289 0.000 2.929 251 T HA -0.060 4.289 4.350 -0.002 0.000 0.271 251 T C 1.895 176.768 174.700 0.288 0.000 1.085 251 T CA 1.142 63.419 62.100 0.295 0.000 1.125 251 T CB -0.460 68.521 68.868 0.189 0.000 0.874 251 T HN 0.222 nan 8.240 nan 0.000 0.494 252 A N 0.496 123.482 122.820 0.276 0.000 2.070 252 A HA 0.043 4.362 4.320 -0.002 0.000 0.220 252 A C 1.879 179.513 177.584 0.083 0.000 1.159 252 A CA 1.029 53.146 52.037 0.132 0.000 0.656 252 A CB -1.107 17.918 19.000 0.042 0.000 0.800 252 A HN 0.763 nan 8.150 nan 0.000 0.453 253 W N -0.870 120.463 121.300 0.055 0.000 2.658 253 W HA 0.389 5.047 4.660 -0.002 0.000 0.263 253 W C 1.253 177.761 176.519 -0.019 0.000 1.274 253 W CA 1.137 58.486 57.345 0.006 0.000 1.343 253 W CB -0.335 29.157 29.460 0.053 0.000 1.106 253 W HN 0.644 nan 8.180 nan 0.000 0.615 254 G N 0.217 109.188 108.800 0.286 0.000 2.640 254 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.686 254 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.686 254 G C 0.644 175.652 174.900 0.180 0.000 1.229 254 G CA -0.406 44.816 45.100 0.204 0.000 0.796 254 G HN 0.175 nan 8.290 nan 0.000 0.654 255 K N 0.173 120.578 120.400 0.008 0.000 2.074 255 K HA -0.141 4.178 4.320 -0.002 0.000 0.209 255 K C 1.245 177.639 176.600 -0.344 0.000 1.048 255 K CA 1.887 57.913 56.287 -0.435 0.000 0.926 255 K CB -0.039 32.099 32.500 -0.603 0.000 0.713 255 K HN 0.397 nan 8.250 nan 0.000 0.444 256 D N 0.822 121.135 120.400 -0.145 0.000 2.310 256 D HA -0.085 4.554 4.640 -0.002 0.000 0.212 256 D C 0.522 176.614 176.300 -0.347 0.000 0.965 256 D CA 1.083 54.943 54.000 -0.234 0.000 0.879 256 D CB -0.077 40.589 40.800 -0.223 0.000 0.921 256 D HN 0.497 nan 8.370 nan 0.000 0.510 257 H N -0.269 118.746 119.070 -0.091 0.000 2.472 257 H HA 0.170 4.724 4.556 -0.002 0.000 0.287 257 H C 1.312 176.525 175.328 -0.191 0.000 1.112 257 H CA -0.233 55.775 56.048 -0.068 0.000 1.021 257 H CB 0.335 30.163 29.762 0.110 0.000 1.635 257 H HN 0.117 nan 8.280 nan 0.000 0.559 258 E N 1.593 121.660 120.200 -0.221 0.000 2.110 258 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 258 E C 2.034 178.126 176.600 -0.845 0.000 0.988 258 E CA 0.947 57.072 56.400 -0.457 0.000 0.804 258 E CB 0.248 29.701 29.700 -0.412 0.000 0.745 258 E HN 0.394 nan 8.360 nan 0.000 0.458 259 K N 0.338 120.360 120.400 -0.630 0.000 2.097 259 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 259 K C 1.529 177.879 176.600 -0.416 0.000 1.049 259 K CA 1.708 57.657 56.287 -0.562 0.000 0.933 259 K CB 0.042 32.340 32.500 -0.337 0.000 0.717 259 K HN 0.142 nan 8.250 nan 0.000 0.442 260 D N 0.425 120.611 120.400 -0.357 0.000 2.144 260 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 260 D C 1.822 177.624 176.300 -0.830 0.000 0.978 260 D CA 1.223 55.012 54.000 -0.351 0.000 0.833 260 D CB -0.039 40.725 40.800 -0.060 0.000 0.961 260 D HN 0.360 nan 8.370 nan 0.000 0.470 261 A N 1.299 123.411 122.820 -1.180 0.000 1.865 261 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 261 A C 2.027 179.368 177.584 -0.404 0.000 1.191 261 A CA 1.091 52.249 52.037 -1.466 0.000 0.623 261 A CB -0.916 17.460 19.000 -1.040 0.000 0.826 261 A HN 0.068 nan 8.150 nan 0.000 0.444 262 F N 0.007 119.701 119.950 -0.427 0.000 2.069 262 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 262 F C 2.399 178.145 175.800 -0.089 0.000 1.113 262 F CA 1.340 59.194 58.000 -0.244 0.000 1.214 262 F CB -1.295 37.311 39.000 -0.658 0.000 0.978 262 F HN 0.500 nan 8.300 nan 0.000 0.474 263 E N -0.829 119.401 120.200 0.049 0.000 2.085 263 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 263 E C 2.333 179.007 176.600 0.123 0.000 0.994 263 E CA 1.445 57.888 56.400 0.072 0.000 0.801 263 E CB -0.421 29.288 29.700 0.015 0.000 0.743 263 E HN 0.590 nan 8.360 nan 0.000 0.453 264 H N 0.091 119.127 119.070 -0.057 0.000 2.270 264 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 264 H C 2.286 177.672 175.328 0.097 0.000 1.077 264 H CA 1.749 57.823 56.048 0.044 0.000 1.294 264 H CB -0.027 29.808 29.762 0.122 0.000 1.371 264 H HN 0.201 nan 8.280 nan 0.000 0.491 265 I N 1.140 121.729 120.570 0.031 0.000 2.163 265 I HA -0.260 3.909 4.170 -0.002 0.000 0.243 265 I C 2.861 179.064 176.117 0.145 0.000 1.085 265 I CA 1.366 62.694 61.300 0.046 0.000 1.347 265 I CB -0.297 37.786 38.000 0.138 0.000 1.044 265 I HN 0.301 nan 8.210 nan 0.000 0.408 266 V N -1.853 118.159 119.914 0.162 0.000 2.490 266 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 266 V C 2.251 178.404 176.094 0.098 0.000 1.061 266 V CA 2.302 64.688 62.300 0.143 0.000 1.064 266 V CB -1.475 30.452 31.823 0.174 0.000 0.670 266 V HN 0.379 nan 8.190 nan 0.000 0.461 267 T N -0.345 114.261 114.554 0.086 0.000 2.812 267 T HA -0.119 4.230 4.350 -0.002 0.000 0.264 267 T C 2.043 176.737 174.700 -0.010 0.000 1.042 267 T CA 1.597 63.730 62.100 0.056 0.000 1.140 267 T CB -0.336 68.588 68.868 0.093 0.000 0.870 267 T HN 0.497 nan 8.240 nan 0.000 0.445 268 Q N 0.412 120.162 119.800 -0.083 0.000 2.077 268 Q HA -0.043 4.296 4.340 -0.002 0.000 0.206 268 Q C 0.413 176.104 176.000 -0.515 0.000 0.989 268 Q CA 1.250 56.845 55.803 -0.348 0.000 0.853 268 Q CB -0.303 28.083 28.738 -0.587 0.000 0.907 268 Q HN 0.565 nan 8.270 nan 0.000 0.418 269 F N 0.551 120.496 119.950 -0.009 0.000 2.434 269 F HA 0.146 4.672 4.527 -0.001 0.000 0.316 269 F C 1.282 177.071 175.800 -0.017 0.000 1.222 269 F CA -0.440 57.551 58.000 -0.015 0.000 1.207 269 F CB 0.484 39.466 39.000 -0.030 0.000 1.466 269 F HN -0.037 nan 8.300 nan 0.000 0.545 270 S N -1.187 114.561 115.700 0.080 0.000 2.439 270 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 270 S C 1.754 176.379 174.600 0.042 0.000 1.029 270 S CA 0.770 59.001 58.200 0.051 0.000 0.946 270 S CB -0.295 62.920 63.200 0.024 0.000 0.797 270 S HN 0.396 nan 8.310 nan 0.000 0.504 271 S N 1.050 116.779 115.700 0.049 0.000 2.577 271 S HA 0.457 4.926 4.470 -0.002 0.000 0.219 271 S C 0.379 175.002 174.600 0.038 0.000 0.962 271 S CA -0.070 58.151 58.200 0.036 0.000 0.921 271 S CB -0.453 62.764 63.200 0.029 0.000 0.789 271 S HN 0.820 nan 8.310 nan 0.000 0.497 272 V N -3.836 116.112 119.914 0.057 0.000 3.160 272 V HA 0.743 4.862 4.120 -0.002 0.000 0.310 272 V C -3.432 172.663 176.094 0.002 0.000 1.181 272 V CA -3.127 59.193 62.300 0.033 0.000 1.047 272 V CB 1.042 32.904 31.823 0.063 0.000 1.068 272 V HN -0.129 nan 8.190 nan 0.000 0.441 273 P HA 0.399 nan 4.420 nan 0.000 0.271 273 P C -1.010 176.226 177.300 -0.107 0.000 1.216 273 P CA 0.128 63.179 63.100 -0.082 0.000 0.776 273 P CB 1.085 32.724 31.700 -0.103 0.000 0.881 274 V N 2.577 122.413 119.914 -0.129 0.000 2.733 274 V HA 0.486 4.605 4.120 -0.002 0.000 0.306 274 V C -0.838 175.135 176.094 -0.201 0.000 1.084 274 V CA -0.464 61.737 62.300 -0.165 0.000 0.905 274 V CB 2.130 33.907 31.823 -0.077 0.000 1.010 274 V HN 0.523 nan 8.190 nan 0.000 0.424 275 S N 5.448 121.019 115.700 -0.215 0.000 2.437 275 S HA 0.793 5.262 4.470 -0.002 0.000 0.305 275 S C -1.041 173.438 174.600 -0.201 0.000 1.109 275 S CA -0.450 57.620 58.200 -0.216 0.000 1.099 275 S CB 1.314 64.399 63.200 -0.191 0.000 1.004 275 S HN 0.802 nan 8.310 nan 0.000 0.475 276 V N 5.581 125.360 119.914 -0.225 0.000 2.409 276 V HA 0.399 4.518 4.120 -0.002 0.000 0.290 276 V C 0.165 176.147 176.094 -0.187 0.000 1.017 276 V CA -0.982 61.206 62.300 -0.188 0.000 0.841 276 V CB 1.400 33.117 31.823 -0.175 0.000 1.003 276 V HN 0.768 nan 8.190 nan 0.000 0.426 277 V N 5.141 124.952 119.914 -0.172 0.000 2.493 277 V HA 0.134 4.253 4.120 -0.002 0.000 0.292 277 V C 1.105 177.157 176.094 -0.069 0.000 1.016 277 V CA 1.038 63.228 62.300 -0.184 0.000 1.097 277 V CB 1.483 33.066 31.823 -0.399 0.000 0.947 277 V HN 1.021 nan 8.190 nan 0.000 0.479 278 S N 3.860 119.565 115.700 0.008 0.000 2.578 278 S HA 0.126 4.595 4.470 -0.002 0.000 0.231 278 S C 0.771 175.467 174.600 0.159 0.000 0.994 278 S CA 0.180 58.493 58.200 0.188 0.000 0.956 278 S CB -0.026 63.321 63.200 0.244 0.000 0.870 278 S HN 1.015 nan 8.310 nan 0.000 0.494 279 D N 0.781 121.230 120.400 0.083 0.000 2.388 279 D HA 0.178 4.817 4.640 -0.002 0.000 0.221 279 D C 0.928 177.246 176.300 0.030 0.000 1.133 279 D CA -0.028 53.999 54.000 0.045 0.000 0.831 279 D CB -0.222 40.593 40.800 0.025 0.000 0.962 279 D HN 0.022 nan 8.370 nan 0.000 0.502 280 S N -0.170 115.524 115.700 -0.010 0.000 2.380 280 S HA -0.188 4.281 4.470 -0.002 0.000 0.229 280 S C 0.789 174.972 174.600 -0.694 0.000 1.043 280 S CA 1.485 59.473 58.200 -0.354 0.000 1.038 280 S CB -0.291 62.553 63.200 -0.594 0.000 0.872 280 S HN 0.561 nan 8.310 nan 0.000 0.456 281 Y N -0.946 119.391 120.300 0.062 0.000 2.723 281 Y HA 0.421 4.970 4.550 -0.001 0.000 0.272 281 Y C 0.272 176.187 175.900 0.025 0.000 1.142 281 Y CA -0.501 57.617 58.100 0.030 0.000 1.217 281 Y CB 0.861 39.327 38.460 0.010 0.000 1.391 281 Y HN 0.048 nan 8.280 nan 0.000 0.479 282 D N 0.474 120.976 120.400 0.171 0.000 2.318 282 D HA 0.107 4.746 4.640 -0.002 0.000 0.233 282 D C 0.404 176.724 176.300 0.035 0.000 1.348 282 D CA 0.056 54.114 54.000 0.096 0.000 0.983 282 D CB 1.360 42.242 40.800 0.137 0.000 1.416 282 D HN 0.133 nan 8.370 nan 0.000 0.558 283 I N 3.359 123.852 120.570 -0.128 0.000 2.335 283 I HA -0.241 3.928 4.170 -0.002 0.000 0.251 283 I C 0.938 176.951 176.117 -0.174 0.000 1.129 283 I CA 1.428 62.611 61.300 -0.195 0.000 1.402 283 I CB -0.153 37.613 38.000 -0.389 0.000 1.069 283 I HN 0.469 nan 8.210 nan 0.000 0.424 284 Y N 0.269 120.635 120.300 0.110 0.000 2.243 284 Y HA -0.200 4.349 4.550 -0.002 0.000 0.293 284 Y C 2.483 178.450 175.900 0.112 0.000 1.124 284 Y CA 1.473 59.634 58.100 0.102 0.000 1.159 284 Y CB -0.723 37.783 38.460 0.077 0.000 1.008 284 Y HN 0.259 nan 8.280 nan 0.000 0.527 285 N N 0.894 119.730 118.700 0.227 0.000 2.120 285 N HA -0.200 4.540 4.740 -0.002 0.000 0.188 285 N C 1.831 177.422 175.510 0.135 0.000 1.024 285 N CA 1.516 54.658 53.050 0.153 0.000 0.852 285 N CB -0.389 38.163 38.487 0.108 0.000 1.003 285 N HN 0.283 nan 8.380 nan 0.000 0.424 286 A N -0.230 122.676 122.820 0.143 0.000 1.908 286 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 286 A C 2.600 180.335 177.584 0.252 0.000 1.181 286 A CA 1.598 53.729 52.037 0.157 0.000 0.627 286 A CB -1.104 18.048 19.000 0.254 0.000 0.818 286 A HN 0.590 nan 8.150 nan 0.000 0.445 287 C N -1.392 118.102 119.300 0.323 0.000 2.486 287 C HA 0.031 4.490 4.460 -0.002 0.000 0.279 287 C C 2.629 177.835 174.990 0.359 0.000 1.302 287 C CA 0.971 60.236 59.018 0.411 0.000 1.720 287 C CB -0.939 26.979 27.740 0.297 0.000 2.030 287 C HN 0.785 nan 8.230 nan 0.000 0.490 288 E N 1.076 121.434 120.200 0.263 0.000 2.033 288 E HA -0.176 4.173 4.350 -0.002 0.000 0.189 288 E C 2.184 178.883 176.600 0.164 0.000 0.979 288 E CA 1.012 57.535 56.400 0.207 0.000 0.802 288 E CB -0.027 29.772 29.700 0.165 0.000 0.763 288 E HN 0.572 nan 8.360 nan 0.000 0.449 289 K N 0.291 120.770 120.400 0.132 0.000 2.057 289 K HA 0.001 4.320 4.320 -0.002 0.000 0.209 289 K C 2.261 178.907 176.600 0.076 0.000 1.028 289 K CA 0.780 57.115 56.287 0.080 0.000 0.950 289 K CB -0.171 32.353 32.500 0.040 0.000 0.784 289 K HN 0.051 nan 8.250 nan 0.000 0.448 290 I N -0.010 120.577 120.570 0.027 0.000 2.069 290 I HA -0.321 3.848 4.170 -0.002 0.000 0.237 290 I C 2.306 178.461 176.117 0.064 0.000 1.053 290 I CA 1.909 63.174 61.300 -0.057 0.000 1.311 290 I CB -0.544 37.313 38.000 -0.240 0.000 1.030 290 I HN 0.429 nan 8.210 nan 0.000 0.398 291 W N 0.497 121.939 121.300 0.237 0.000 2.418 291 W HA -0.026 4.633 4.660 -0.002 0.000 0.292 291 W C 2.506 179.229 176.519 0.340 0.000 1.213 291 W CA 0.586 58.088 57.345 0.261 0.000 1.283 291 W CB -0.543 29.045 29.460 0.214 0.000 1.119 291 W HN 0.138 nan 8.180 nan 0.000 0.542 292 G N -0.545 108.547 108.800 0.487 0.000 2.813 292 G HA2 0.009 3.968 3.960 -0.002 0.000 0.209 292 G HA3 0.009 3.968 3.960 -0.002 0.000 0.209 292 G C 0.950 175.865 174.900 0.025 0.000 1.150 292 G CA 0.680 45.901 45.100 0.203 0.000 0.785 292 G HN 0.272 nan 8.290 nan 0.000 0.535 293 E N -0.622 119.637 120.200 0.098 0.000 3.968 293 E HA 0.027 4.376 4.350 -0.002 0.000 0.219 293 E C 1.325 177.987 176.600 0.103 0.000 1.310 293 E CA -0.046 56.389 56.400 0.059 0.000 1.622 293 E CB 0.070 29.794 29.700 0.039 0.000 1.730 293 E HN 0.029 nan 8.360 nan 0.000 0.629 294 D N 1.237 121.688 120.400 0.086 0.000 2.172 294 D HA -0.148 4.492 4.640 -0.002 0.000 0.196 294 D C 1.442 177.853 176.300 0.185 0.000 0.999 294 D CA 1.380 55.435 54.000 0.092 0.000 0.856 294 D CB 0.165 40.972 40.800 0.013 0.000 0.934 294 D HN 0.103 nan 8.370 nan 0.000 0.453 295 L N -0.672 120.650 121.223 0.164 0.000 3.016 295 L HA 0.313 4.652 4.340 -0.002 0.000 0.267 295 L C 1.842 178.767 176.870 0.093 0.000 1.182 295 L CA -0.287 54.607 54.840 0.090 0.000 0.997 295 L CB 0.263 42.393 42.059 0.118 0.000 1.354 295 L HN -0.119 nan 8.230 nan 0.000 0.569 296 R N 1.095 121.725 120.500 0.217 0.000 2.133 296 R HA -0.230 4.109 4.340 -0.002 0.000 0.247 296 R C 2.435 178.809 176.300 0.124 0.000 1.151 296 R CA 2.250 58.463 56.100 0.188 0.000 0.971 296 R CB -0.222 30.099 30.300 0.034 0.000 0.866 296 R HN 0.573 nan 8.270 nan 0.000 0.447 297 H N -0.362 118.744 119.070 0.061 0.000 2.457 297 H HA -0.090 4.466 4.556 -0.000 0.000 0.294 297 H C 1.920 177.266 175.328 0.030 0.000 1.064 297 H CA 1.179 57.243 56.048 0.026 0.000 1.330 297 H CB -0.501 29.271 29.762 0.018 0.000 1.395 297 H HN 0.309 nan 8.280 nan 0.000 0.541 298 L N 0.129 121.082 121.223 -0.449 0.000 2.313 298 L HA 0.018 4.357 4.340 -0.002 0.000 0.214 298 L C 2.508 179.322 176.870 -0.095 0.000 1.119 298 L CA 0.467 55.161 54.840 -0.244 0.000 0.809 298 L CB -0.104 41.811 42.059 -0.240 0.000 0.933 298 L HN 0.171 nan 8.230 nan 0.000 0.449 299 I N -0.552 119.993 120.570 -0.042 0.000 2.385 299 I HA -0.146 4.023 4.170 -0.002 0.000 0.244 299 I C 2.424 178.323 176.117 -0.364 0.000 1.089 299 I CA 0.865 62.125 61.300 -0.067 0.000 1.410 299 I CB -0.215 37.865 38.000 0.135 0.000 1.117 299 I HN 0.074 nan 8.210 nan 0.000 0.429 300 V N -0.710 118.963 119.914 -0.403 0.000 2.720 300 V HA -0.177 3.943 4.120 -0.002 0.000 0.256 300 V C 2.265 177.995 176.094 -0.606 0.000 1.082 300 V CA 1.921 63.688 62.300 -0.889 0.000 1.101 300 V CB -1.353 30.302 31.823 -0.281 0.000 0.693 300 V HN 0.519 nan 8.190 nan 0.000 0.479 301 S N -0.749 114.774 115.700 -0.296 0.000 2.562 301 S HA 0.158 4.627 4.470 -0.002 0.000 0.221 301 S C 1.030 175.554 174.600 -0.127 0.000 0.975 301 S CA -0.286 57.824 58.200 -0.150 0.000 0.918 301 S CB -0.419 62.742 63.200 -0.064 0.000 0.772 301 S HN 0.674 nan 8.310 nan 0.000 0.531 302 R N 2.034 122.423 120.500 -0.186 0.000 2.543 302 R HA 0.333 4.672 4.340 -0.002 0.000 0.277 302 R C 0.480 176.785 176.300 0.009 0.000 1.074 302 R CA -0.036 56.021 56.100 -0.072 0.000 1.076 302 R CB 0.587 30.854 30.300 -0.055 0.000 0.993 302 R HN 0.295 nan 8.270 nan 0.000 0.459 303 S N 0.490 116.204 115.700 0.022 0.000 2.593 303 S HA -0.006 4.463 4.470 -0.002 0.000 0.269 303 S C 1.102 175.736 174.600 0.057 0.000 1.334 303 S CA -0.422 57.802 58.200 0.039 0.000 1.015 303 S CB 1.095 64.305 63.200 0.018 0.000 0.912 303 S HN 0.604 nan 8.310 nan 0.000 0.541 304 T N 3.062 117.646 114.554 0.049 0.000 2.951 304 T HA -0.034 4.315 4.350 -0.002 0.000 0.268 304 T C 1.489 176.184 174.700 -0.010 0.000 1.073 304 T CA 1.184 63.301 62.100 0.027 0.000 1.134 304 T CB -0.145 68.733 68.868 0.016 0.000 0.884 304 T HN 0.679 nan 8.240 nan 0.000 0.479 305 Q N 0.238 120.031 119.800 -0.012 0.000 2.403 305 Q HA 0.365 4.704 4.340 -0.002 0.000 0.203 305 Q C 0.683 176.660 176.000 -0.039 0.000 0.932 305 Q CA 0.058 55.841 55.803 -0.034 0.000 0.945 305 Q CB 0.447 29.168 28.738 -0.029 0.000 1.045 305 Q HN 0.360 nan 8.270 nan 0.000 0.511 306 A N 2.021 124.826 122.820 -0.025 0.000 3.453 306 A HA 0.314 4.633 4.320 -0.002 0.000 0.262 306 A C -2.633 174.934 177.584 -0.029 0.000 1.026 306 A CA -1.059 50.962 52.037 -0.027 0.000 0.938 306 A CB 0.462 19.458 19.000 -0.007 0.000 1.246 306 A HN -0.044 nan 8.150 nan 0.000 0.546 307 P HA 0.386 nan 4.420 nan 0.000 0.276 307 P C -0.285 176.943 177.300 -0.120 0.000 1.261 307 P CA -0.376 62.690 63.100 -0.056 0.000 0.800 307 P CB 1.196 32.848 31.700 -0.080 0.000 1.066 308 L N 1.559 122.681 121.223 -0.169 0.000 2.326 308 L HA 0.380 4.720 4.340 -0.002 0.000 0.278 308 L C -0.394 176.270 176.870 -0.345 0.000 1.092 308 L CA -0.155 54.505 54.840 -0.300 0.000 0.810 308 L CB -0.262 41.527 42.059 -0.449 0.000 1.153 308 L HN 0.187 nan 8.230 nan 0.000 0.439 309 I N 6.822 127.184 120.570 -0.347 0.000 2.428 309 I HA 0.305 4.474 4.170 -0.002 0.000 0.279 309 I C -0.132 175.764 176.117 -0.368 0.000 1.040 309 I CA -0.413 60.694 61.300 -0.321 0.000 1.171 309 I CB 0.734 38.589 38.000 -0.242 0.000 1.312 309 I HN 0.544 nan 8.210 nan 0.000 0.470 310 I N 5.536 125.846 120.570 -0.432 0.000 2.692 310 I HA 0.133 4.302 4.170 -0.002 0.000 0.284 310 I C 0.675 176.637 176.117 -0.257 0.000 1.159 310 I CA 0.241 61.298 61.300 -0.405 0.000 1.423 310 I CB 0.452 38.202 38.000 -0.417 0.000 1.380 310 I HN 0.583 nan 8.210 nan 0.000 0.580 311 R N 8.456 128.842 120.500 -0.190 0.000 2.468 311 R HA 0.416 4.755 4.340 -0.002 0.000 0.302 311 R C -2.792 173.455 176.300 -0.087 0.000 1.041 311 R CA -1.546 54.473 56.100 -0.134 0.000 0.899 311 R CB 1.748 31.977 30.300 -0.119 0.000 1.167 311 R HN 0.284 nan 8.270 nan 0.000 0.483 312 P HA 0.215 nan 4.420 nan 0.000 0.281 312 P C -0.889 176.407 177.300 -0.007 0.000 1.249 312 P CA -0.154 62.914 63.100 -0.054 0.000 0.810 312 P CB 1.492 33.146 31.700 -0.078 0.000 1.008 313 D N -0.416 120.001 120.400 0.029 0.000 2.740 313 D HA 0.176 4.815 4.640 -0.002 0.000 0.305 313 D C -0.765 175.571 176.300 0.061 0.000 1.583 313 D CA -0.076 53.971 54.000 0.078 0.000 0.790 313 D CB 0.128 41.031 40.800 0.171 0.000 1.187 313 D HN 0.378 nan 8.370 nan 0.000 0.447 314 S N -1.996 113.720 115.700 0.027 0.000 2.615 314 S HA 0.750 5.219 4.470 -0.002 0.000 0.268 314 S C 0.370 174.984 174.600 0.024 0.000 1.146 314 S CA -0.384 57.828 58.200 0.020 0.000 0.818 314 S CB 1.244 64.446 63.200 0.004 0.000 1.111 314 S HN 0.700 nan 8.310 nan 0.000 0.465 315 G N 1.487 110.308 108.800 0.035 0.000 2.741 315 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.222 315 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.222 315 G C -0.483 174.450 174.900 0.054 0.000 1.364 315 G CA -0.118 45.015 45.100 0.055 0.000 0.866 315 G HN 1.415 nan 8.290 nan 0.000 0.555 316 N N 1.273 120.012 118.700 0.065 0.000 2.438 316 N HA 0.404 5.143 4.740 -0.002 0.000 0.267 316 N C -0.564 174.979 175.510 0.055 0.000 1.222 316 N CA -0.606 52.477 53.050 0.055 0.000 0.930 316 N CB 1.066 39.586 38.487 0.055 0.000 1.083 316 N HN 0.192 nan 8.380 nan 0.000 0.476 317 P HA -0.236 nan 4.420 nan 0.000 0.216 317 P C 1.324 178.653 177.300 0.049 0.000 1.157 317 P CA 1.092 64.221 63.100 0.048 0.000 0.880 317 P CB 0.195 31.923 31.700 0.047 0.000 0.791 318 L N -0.975 120.276 121.223 0.047 0.000 2.044 318 L HA -0.127 4.212 4.340 -0.002 0.000 0.205 318 L C 1.815 178.712 176.870 0.044 0.000 1.075 318 L CA 1.684 56.551 54.840 0.045 0.000 0.747 318 L CB -0.627 41.457 42.059 0.042 0.000 0.903 318 L HN -0.068 nan 8.230 nan 0.000 0.435 319 D N -0.685 119.747 120.400 0.053 0.000 2.097 319 D HA -0.178 4.461 4.640 -0.002 0.000 0.195 319 D C 2.014 178.365 176.300 0.086 0.000 0.989 319 D CA 1.875 55.911 54.000 0.062 0.000 0.827 319 D CB -0.246 40.593 40.800 0.064 0.000 0.966 319 D HN 0.313 nan 8.370 nan 0.000 0.456 320 T N 0.894 115.515 114.554 0.111 0.000 2.746 320 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 320 T C 2.305 177.054 174.700 0.081 0.000 1.039 320 T CA 0.724 62.921 62.100 0.162 0.000 1.142 320 T CB -0.329 68.597 68.868 0.098 0.000 0.866 320 T HN -0.034 nan 8.240 nan 0.000 0.444 321 V N 1.588 121.503 119.914 0.003 0.000 2.295 321 V HA -0.138 3.982 4.120 -0.002 0.000 0.246 321 V C 2.505 178.504 176.094 -0.157 0.000 1.049 321 V CA 1.549 63.797 62.300 -0.088 0.000 1.024 321 V CB -0.715 31.053 31.823 -0.091 0.000 0.648 321 V HN 0.432 nan 8.190 nan 0.000 0.447 322 L N -0.354 120.806 121.223 -0.104 0.000 2.017 322 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 322 L C 2.585 179.408 176.870 -0.078 0.000 1.073 322 L CA 1.953 56.712 54.840 -0.136 0.000 0.745 322 L CB -0.629 41.436 42.059 0.009 0.000 0.894 322 L HN 0.281 nan 8.230 nan 0.000 0.432 323 K N -0.138 120.272 120.400 0.016 0.000 2.148 323 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 323 K C 1.935 178.604 176.600 0.114 0.000 1.050 323 K CA 0.939 57.255 56.287 0.049 0.000 0.942 323 K CB 0.156 32.663 32.500 0.011 0.000 0.724 323 K HN 0.084 nan 8.250 nan 0.000 0.446 324 V N 1.201 121.180 119.914 0.108 0.000 2.488 324 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 324 V C 2.113 178.166 176.094 -0.069 0.000 1.046 324 V CA 1.240 63.585 62.300 0.075 0.000 1.053 324 V CB -0.210 31.611 31.823 -0.003 0.000 0.679 324 V HN 0.295 nan 8.190 nan 0.000 0.458 325 L N -0.118 120.938 121.223 -0.277 0.000 2.093 325 L HA -0.155 4.185 4.340 -0.002 0.000 0.208 325 L C 2.603 179.328 176.870 -0.243 0.000 1.085 325 L CA 1.528 56.024 54.840 -0.572 0.000 0.755 325 L CB -0.441 40.752 42.059 -1.443 0.000 0.904 325 L HN 0.356 nan 8.230 nan 0.000 0.435 326 E N 0.867 121.053 120.200 -0.023 0.000 2.077 326 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 326 E C 2.049 178.767 176.600 0.196 0.000 0.989 326 E CA 1.396 57.938 56.400 0.237 0.000 0.800 326 E CB -0.112 29.702 29.700 0.189 0.000 0.746 326 E HN 0.408 nan 8.360 nan 0.000 0.452 327 I N 0.009 120.667 120.570 0.145 0.000 2.163 327 I HA -0.237 3.932 4.170 -0.002 0.000 0.240 327 I C 2.205 178.453 176.117 0.219 0.000 1.081 327 I CA 0.846 62.248 61.300 0.171 0.000 1.353 327 I CB -0.275 37.838 38.000 0.189 0.000 1.054 327 I HN 0.132 nan 8.210 nan 0.000 0.407 328 L N 0.587 121.936 121.223 0.210 0.000 2.187 328 L HA -0.150 4.189 4.340 -0.002 0.000 0.213 328 L C 2.520 179.610 176.870 0.365 0.000 1.100 328 L CA 1.291 56.313 54.840 0.304 0.000 0.765 328 L CB -1.081 41.026 42.059 0.079 0.000 0.904 328 L HN 0.351 nan 8.230 nan 0.000 0.437 329 G N -0.014 108.967 108.800 0.302 0.000 2.484 329 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.218 329 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.218 329 G C 1.640 176.685 174.900 0.241 0.000 1.130 329 G CA 0.192 45.489 45.100 0.328 0.000 0.784 329 G HN 0.348 nan 8.290 nan 0.000 0.543 330 K N -0.216 120.310 120.400 0.210 0.000 2.379 330 K HA 0.160 4.479 4.320 -0.002 0.000 0.194 330 K C 1.764 178.430 176.600 0.109 0.000 1.031 330 K CA 0.271 56.642 56.287 0.140 0.000 1.037 330 K CB 0.308 32.880 32.500 0.119 0.000 0.824 330 K HN -0.001 nan 8.250 nan 0.000 0.516 331 K N -0.258 120.230 120.400 0.147 0.000 2.370 331 K HA 0.206 4.526 4.320 -0.002 0.000 0.194 331 K C -0.038 176.417 176.600 -0.242 0.000 1.070 331 K CA 0.453 56.722 56.287 -0.030 0.000 0.998 331 K CB 0.581 33.079 32.500 -0.003 0.000 0.911 331 K HN -0.053 nan 8.250 nan 0.000 0.533 332 F N 1.060 121.085 119.950 0.125 0.000 2.579 332 F HA 0.363 4.889 4.527 -0.001 0.000 0.324 332 F C -2.215 173.649 175.800 0.106 0.000 1.058 332 F CA -2.869 55.213 58.000 0.136 0.000 0.944 332 F CB 0.987 40.075 39.000 0.146 0.000 1.245 332 F HN -0.305 nan 8.300 nan 0.000 0.477 333 P HA 0.111 nan 4.420 nan 0.000 0.263 333 P C -0.794 176.582 177.300 0.127 0.000 1.247 333 P CA 0.200 63.400 63.100 0.168 0.000 0.876 333 P CB 0.202 31.998 31.700 0.159 0.000 0.928 334 V N 3.897 123.880 119.914 0.115 0.000 2.439 334 V HA 0.398 4.517 4.120 -0.002 0.000 0.282 334 V C 0.823 176.935 176.094 0.030 0.000 1.039 334 V CA 0.090 62.442 62.300 0.087 0.000 0.913 334 V CB 1.541 33.435 31.823 0.118 0.000 0.983 334 V HN 0.453 nan 8.190 nan 0.000 0.460 340 G N -0.322 108.491 108.800 0.022 0.000 2.253 340 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.209 340 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.209 340 G C -0.572 174.122 174.900 -0.345 0.000 0.997 340 G CA 0.145 45.156 45.100 -0.149 0.000 0.640 340 G HN 0.079 nan 8.290 nan 0.000 0.496 341 Y N 1.249 121.520 120.300 -0.048 0.000 2.387 341 Y HA 0.631 5.180 4.550 -0.002 0.000 0.336 341 Y C 0.830 176.675 175.900 -0.092 0.000 1.067 341 Y CA -0.893 57.169 58.100 -0.064 0.000 1.114 341 Y CB 1.184 39.647 38.460 0.005 0.000 1.208 341 Y HN -0.028 nan 8.280 nan 0.000 0.458 342 K N 2.700 123.040 120.400 -0.099 0.000 2.412 342 K HA 0.254 4.573 4.320 -0.002 0.000 0.281 342 K C -1.133 175.506 176.600 0.065 0.000 1.027 342 K CA -0.158 56.017 56.287 -0.187 0.000 0.989 342 K CB 0.427 32.495 32.500 -0.720 0.000 0.935 342 K HN 0.370 nan 8.250 nan 0.000 0.475 343 L N 4.864 126.128 121.223 0.068 0.000 2.362 343 L HA 0.380 4.720 4.340 -0.002 0.000 0.275 343 L C -0.958 175.963 176.870 0.086 0.000 0.998 343 L CA -0.493 54.409 54.840 0.104 0.000 0.820 343 L CB 1.207 43.296 42.059 0.050 0.000 1.270 343 L HN 0.525 nan 8.230 nan 0.000 0.415 344 L N 5.053 126.324 121.223 0.079 0.000 2.466 344 L HA 0.438 4.777 4.340 -0.002 0.000 0.257 344 L C -1.877 174.899 176.870 -0.158 0.000 1.189 344 L CA -1.815 53.017 54.840 -0.012 0.000 0.813 344 L CB 0.244 42.257 42.059 -0.077 0.000 1.118 344 L HN 0.516 nan 8.230 nan 0.000 0.471 345 P HA 0.001 nan 4.420 nan 0.000 0.265 345 P C -1.987 174.939 177.300 -0.624 0.000 1.193 345 P CA -0.894 61.863 63.100 -0.571 0.000 0.765 345 P CB 0.028 31.054 31.700 -1.124 0.000 0.823 346 P HA -0.170 nan 4.420 nan 0.000 0.231 346 P C 0.316 177.511 177.300 -0.176 0.000 1.154 346 P CA 1.471 64.442 63.100 -0.215 0.000 0.762 346 P CB -0.411 31.236 31.700 -0.088 0.000 0.790 347 Y N -2.544 117.710 120.300 -0.077 0.000 2.444 347 Y HA 0.547 5.097 4.550 -0.001 0.000 0.249 347 Y C 0.443 176.229 175.900 -0.190 0.000 1.134 347 Y CA -1.407 56.630 58.100 -0.106 0.000 1.261 347 Y CB -0.458 37.963 38.460 -0.064 0.000 1.143 347 Y HN -0.244 nan 8.280 nan 0.000 0.523 348 L N 2.295 123.318 121.223 -0.334 0.000 2.333 348 L HA 0.720 5.059 4.340 -0.002 0.000 0.280 348 L C -1.028 175.648 176.870 -0.323 0.000 1.004 348 L CA -1.071 53.559 54.840 -0.351 0.000 0.820 348 L CB 1.231 42.962 42.059 -0.546 0.000 1.247 348 L HN 0.072 nan 8.230 nan 0.000 0.416 349 R N 3.027 123.342 120.500 -0.309 0.000 2.764 349 R HA 0.788 5.127 4.340 -0.002 0.000 0.270 349 R C -1.659 174.465 176.300 -0.293 0.000 1.014 349 R CA -0.774 55.167 56.100 -0.266 0.000 0.904 349 R CB 2.252 32.423 30.300 -0.215 0.000 1.236 349 R HN 0.405 nan 8.270 nan 0.000 0.466 350 V N 1.685 121.434 119.914 -0.275 0.000 2.914 350 V HA 0.617 4.736 4.120 -0.002 0.000 0.314 350 V C -0.375 175.541 176.094 -0.297 0.000 1.084 350 V CA -0.920 61.209 62.300 -0.285 0.000 0.963 350 V CB 2.650 34.300 31.823 -0.288 0.000 1.025 350 V HN 0.683 nan 8.190 nan 0.000 0.432 351 I N 2.620 123.026 120.570 -0.273 0.000 2.500 351 I HA 0.485 4.655 4.170 -0.002 0.000 0.286 351 I C -0.896 175.080 176.117 -0.234 0.000 1.063 351 I CA -0.580 60.550 61.300 -0.284 0.000 1.062 351 I CB 1.867 39.748 38.000 -0.197 0.000 1.223 351 I HN 0.751 nan 8.210 nan 0.000 0.435 352 Q N 5.730 125.345 119.800 -0.308 0.000 2.406 352 Q HA 0.467 4.806 4.340 -0.002 0.000 0.242 352 Q C 0.053 176.017 176.000 -0.060 0.000 1.036 352 Q CA -0.107 55.608 55.803 -0.146 0.000 0.904 352 Q CB 1.310 29.985 28.738 -0.106 0.000 1.244 352 Q HN 0.743 nan 8.270 nan 0.000 0.478 353 G N 3.095 111.897 108.800 0.004 0.000 4.098 353 G HA2 0.244 4.203 3.960 -0.002 0.000 0.300 353 G HA3 0.244 4.203 3.960 -0.002 0.000 0.300 353 G C -0.854 174.123 174.900 0.129 0.000 1.187 353 G CA -0.302 44.827 45.100 0.048 0.000 0.964 353 G HN 0.596 nan 8.290 nan 0.000 0.559 354 D N -1.336 119.112 120.400 0.079 0.000 2.934 354 D HA 0.465 5.104 4.640 -0.002 0.000 0.230 354 D C 0.880 177.213 176.300 0.055 0.000 1.204 354 D CA 0.393 54.441 54.000 0.080 0.000 0.873 354 D CB 1.334 42.179 40.800 0.075 0.000 1.645 354 D HN 0.296 nan 8.370 nan 0.000 0.502 355 G N 1.583 110.411 108.800 0.047 0.000 2.283 355 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.280 355 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.280 355 G C -0.059 174.851 174.900 0.016 0.000 1.029 355 G CA 0.478 45.597 45.100 0.031 0.000 0.840 355 G HN 0.515 nan 8.290 nan 0.000 0.505 356 V N 1.433 121.351 119.914 0.007 0.000 2.370 356 V HA 0.639 4.758 4.120 -0.002 0.000 0.279 356 V C 0.090 176.150 176.094 -0.057 0.000 1.029 356 V CA 0.094 62.376 62.300 -0.031 0.000 0.870 356 V CB 1.573 33.383 31.823 -0.021 0.000 0.984 356 V HN 0.646 nan 8.190 nan 0.000 0.451 357 D N 3.263 123.621 120.400 -0.070 0.000 2.652 357 D HA 0.288 4.927 4.640 -0.002 0.000 0.285 357 D C 0.760 177.011 176.300 -0.081 0.000 1.173 357 D CA -0.877 53.090 54.000 -0.054 0.000 0.981 357 D CB 1.194 41.987 40.800 -0.012 0.000 1.440 357 D HN 0.239 nan 8.370 nan 0.000 0.485 358 I N 0.453 120.998 120.570 -0.042 0.000 2.236 358 I HA -0.283 3.886 4.170 -0.002 0.000 0.249 358 I C 1.165 177.235 176.117 -0.078 0.000 1.102 358 I CA 1.845 63.115 61.300 -0.049 0.000 1.365 358 I CB -0.432 37.587 38.000 0.032 0.000 1.051 358 I HN 0.346 nan 8.210 nan 0.000 0.420 359 N N -0.123 118.547 118.700 -0.049 0.000 2.109 359 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 359 N C 1.930 177.392 175.510 -0.079 0.000 1.034 359 N CA 2.216 55.234 53.050 -0.053 0.000 0.846 359 N CB -0.925 37.550 38.487 -0.019 0.000 1.010 359 N HN 0.568 nan 8.380 nan 0.000 0.425 360 T N 0.469 114.978 114.554 -0.075 0.000 2.821 360 T HA -0.037 4.312 4.350 -0.002 0.000 0.267 360 T C 2.098 176.705 174.700 -0.154 0.000 1.046 360 T CA 0.489 62.541 62.100 -0.081 0.000 1.139 360 T CB -0.628 68.211 68.868 -0.048 0.000 0.871 360 T HN 0.116 nan 8.240 nan 0.000 0.454 361 L N 0.669 121.751 121.223 -0.236 0.000 2.013 361 L HA -0.229 4.111 4.340 -0.002 0.000 0.212 361 L C 2.965 179.594 176.870 -0.401 0.000 1.073 361 L CA 2.334 56.907 54.840 -0.445 0.000 0.753 361 L CB -0.506 41.268 42.059 -0.475 0.000 0.890 361 L HN 0.359 nan 8.230 nan 0.000 0.432 362 Q N 0.430 120.061 119.800 -0.282 0.000 2.050 362 Q HA -0.272 4.068 4.340 -0.002 0.000 0.202 362 Q C 1.865 177.722 176.000 -0.239 0.000 0.980 362 Q CA 2.278 57.916 55.803 -0.275 0.000 0.840 362 Q CB -0.214 28.428 28.738 -0.160 0.000 0.898 362 Q HN 0.578 nan 8.270 nan 0.000 0.424 363 E N -0.047 120.065 120.200 -0.146 0.000 2.085 363 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 363 E C 2.072 178.629 176.600 -0.073 0.000 0.994 363 E CA 1.501 57.852 56.400 -0.081 0.000 0.801 363 E CB -0.229 29.445 29.700 -0.044 0.000 0.743 363 E HN 0.458 nan 8.360 nan 0.000 0.453 364 I N 0.931 121.446 120.570 -0.091 0.000 2.142 364 I HA -0.242 3.927 4.170 -0.002 0.000 0.240 364 I C 2.636 178.743 176.117 -0.016 0.000 1.078 364 I CA 1.070 62.362 61.300 -0.012 0.000 1.343 364 I CB -0.489 37.560 38.000 0.081 0.000 1.046 364 I HN 0.092 nan 8.210 nan 0.000 0.405 365 V N -0.883 118.929 119.914 -0.170 0.000 2.427 365 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 365 V C 2.386 178.382 176.094 -0.162 0.000 1.051 365 V CA 2.041 64.213 62.300 -0.214 0.000 1.048 365 V CB -0.882 30.589 31.823 -0.587 0.000 0.666 365 V HN 0.361 nan 8.190 nan 0.000 0.456 366 E N 2.193 122.249 120.200 -0.240 0.000 2.106 366 E HA -0.014 4.335 4.350 -0.002 0.000 0.192 366 E C 2.143 178.827 176.600 0.141 0.000 0.984 366 E CA 1.775 58.237 56.400 0.104 0.000 0.806 366 E CB -1.015 28.732 29.700 0.079 0.000 0.750 366 E HN 0.593 nan 8.360 nan 0.000 0.458 367 G N 0.045 108.893 108.800 0.079 0.000 2.408 367 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 367 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 367 G C 1.645 176.647 174.900 0.171 0.000 1.150 367 G CA 0.908 46.073 45.100 0.109 0.000 0.776 367 G HN 0.256 nan 8.290 nan 0.000 0.542 368 M N -0.102 119.609 119.600 0.185 0.000 2.123 368 M HA 0.072 4.551 4.480 -0.002 0.000 0.263 368 M C 2.518 179.039 176.300 0.368 0.000 1.069 368 M CA 1.259 56.728 55.300 0.282 0.000 1.133 368 M CB -0.164 32.577 32.600 0.235 0.000 1.356 368 M HN 0.163 nan 8.290 nan 0.000 0.415 369 K N 0.242 120.841 120.400 0.331 0.000 2.074 369 K HA -0.282 4.037 4.320 -0.002 0.000 0.209 369 K C 1.961 178.797 176.600 0.393 0.000 1.048 369 K CA 1.847 58.379 56.287 0.408 0.000 0.926 369 K CB -0.005 32.718 32.500 0.372 0.000 0.713 369 K HN 0.179 nan 8.250 nan 0.000 0.444 370 Q N 0.767 120.729 119.800 0.271 0.000 2.020 370 Q HA -0.079 4.260 4.340 -0.002 0.000 0.202 370 Q C 1.413 177.511 176.000 0.164 0.000 0.982 370 Q CA 1.643 57.558 55.803 0.188 0.000 0.838 370 Q CB 0.116 28.943 28.738 0.149 0.000 0.899 370 Q HN 0.088 nan 8.270 nan 0.000 0.423 371 K N -0.111 120.424 120.400 0.225 0.000 2.589 371 K HA 0.013 4.332 4.320 -0.002 0.000 0.192 371 K C 0.025 176.667 176.600 0.070 0.000 1.029 371 K CA 0.231 56.650 56.287 0.220 0.000 1.031 371 K CB 0.111 32.874 32.500 0.437 0.000 0.821 371 K HN 0.338 nan 8.250 nan 0.000 0.502 372 M N -1.744 117.914 119.600 0.096 0.000 2.751 372 M HA -0.207 4.272 4.480 -0.002 0.000 0.199 372 M C -1.113 175.203 176.300 0.026 0.000 0.550 372 M CA 0.791 56.044 55.300 -0.078 0.000 0.640 372 M CB -2.513 29.884 32.600 -0.338 0.000 2.351 372 M HN 0.185 nan 8.290 nan 0.000 0.613 373 W N 0.603 122.091 121.300 0.314 0.000 2.390 373 W HA 0.538 5.196 4.660 -0.002 0.000 0.312 373 W C 1.000 177.675 176.519 0.260 0.000 1.123 373 W CA -0.186 57.301 57.345 0.237 0.000 1.202 373 W CB 1.064 30.600 29.460 0.127 0.000 1.251 373 W HN 0.178 nan 8.180 nan 0.000 0.511 374 S N 2.981 118.942 115.700 0.434 0.000 2.572 374 S HA 0.104 4.573 4.470 -0.002 0.000 0.279 374 S C 1.111 175.806 174.600 0.158 0.000 1.341 374 S CA -0.461 57.860 58.200 0.202 0.000 1.043 374 S CB 0.435 63.740 63.200 0.174 0.000 0.887 374 S HN 0.408 nan 8.310 nan 0.000 0.516 375 I N 3.453 124.065 120.570 0.070 0.000 3.111 375 I HA -0.033 4.136 4.170 -0.002 0.000 0.272 375 I C 2.095 178.246 176.117 0.056 0.000 1.268 375 I CA 0.744 62.098 61.300 0.090 0.000 1.467 375 I CB -1.411 36.659 38.000 0.117 0.000 1.087 375 I HN 0.809 nan 8.210 nan 0.000 0.467 376 E N 0.792 121.019 120.200 0.044 0.000 2.409 376 E HA -0.182 4.167 4.350 -0.002 0.000 0.198 376 E C 1.067 177.659 176.600 -0.013 0.000 1.024 376 E CA 0.871 57.282 56.400 0.020 0.000 0.861 376 E CB -0.534 29.178 29.700 0.020 0.000 0.788 376 E HN 0.471 nan 8.360 nan 0.000 0.521 377 N N 0.563 119.263 118.700 -0.000 0.000 2.494 377 N HA 0.161 4.900 4.740 -0.002 0.000 0.182 377 N C 0.119 175.544 175.510 -0.142 0.000 1.076 377 N CA 0.462 53.482 53.050 -0.049 0.000 0.908 377 N CB 0.456 38.952 38.487 0.016 0.000 0.967 377 N HN 0.227 nan 8.380 nan 0.000 0.449 378 I N -0.869 119.606 120.570 -0.159 0.000 3.074 378 I HA 0.673 4.843 4.170 -0.002 0.000 0.310 378 I C -1.581 174.322 176.117 -0.358 0.000 1.153 378 I CA -1.132 59.976 61.300 -0.321 0.000 0.993 378 I CB 1.850 39.581 38.000 -0.448 0.000 1.237 378 I HN -0.106 nan 8.210 nan 0.000 0.443 379 A N 4.201 126.701 122.820 -0.534 0.000 2.556 379 A HA 0.838 5.157 4.320 -0.002 0.000 0.294 379 A C -1.926 175.245 177.584 -0.689 0.000 1.091 379 A CA -0.358 51.443 52.037 -0.393 0.000 0.704 379 A CB 1.220 20.116 19.000 -0.173 0.000 1.300 379 A HN 0.484 nan 8.150 nan 0.000 0.406 380 F N 0.030 119.889 119.950 -0.151 0.000 2.532 380 F HA 0.661 5.187 4.527 -0.001 0.000 0.321 380 F C 0.825 176.402 175.800 -0.372 0.000 1.089 380 F CA -0.483 57.383 58.000 -0.223 0.000 0.926 380 F CB 2.677 41.558 39.000 -0.198 0.000 1.168 380 F HN 0.726 nan 8.300 nan 0.000 0.459 381 G N 0.511 109.098 108.800 -0.355 0.000 2.487 381 G HA2 0.493 4.452 3.960 -0.002 0.000 0.314 381 G HA3 0.493 4.452 3.960 -0.002 0.000 0.314 381 G C -1.443 173.120 174.900 -0.561 0.000 1.267 381 G CA -0.605 43.883 45.100 -1.019 0.000 0.937 381 G HN 0.589 nan 8.290 nan 0.000 0.481 382 S N 1.126 116.546 115.700 -0.466 0.000 2.594 382 S HA 0.753 5.222 4.470 -0.002 0.000 0.296 382 S C 0.751 175.281 174.600 -0.115 0.000 1.124 382 S CA 0.114 58.188 58.200 -0.209 0.000 1.011 382 S CB 1.461 64.541 63.200 -0.200 0.000 1.016 382 S HN 0.875 nan 8.310 nan 0.000 0.485 383 G N 3.203 112.014 108.800 0.019 0.000 2.508 383 G HA2 0.344 4.303 3.960 -0.002 0.000 0.217 383 G HA3 0.344 4.303 3.960 -0.002 0.000 0.217 383 G C 1.288 176.217 174.900 0.048 0.000 2.004 383 G CA 0.440 45.589 45.100 0.082 0.000 0.750 383 G HN 0.923 nan 8.290 nan 0.000 0.730 384 G N 0.698 109.537 108.800 0.065 0.000 2.469 384 G HA2 0.048 4.007 3.960 -0.002 0.000 0.220 384 G HA3 0.048 4.007 3.960 -0.002 0.000 0.220 384 G C 1.686 176.615 174.900 0.049 0.000 1.136 384 G CA 1.627 46.763 45.100 0.060 0.000 0.759 384 G HN 0.784 nan 8.290 nan 0.000 0.562 385 G N 0.014 108.831 108.800 0.028 0.000 2.534 385 G HA2 0.061 4.020 3.960 -0.002 0.000 0.217 385 G HA3 0.061 4.020 3.960 -0.002 0.000 0.217 385 G C 1.601 176.506 174.900 0.008 0.000 1.128 385 G CA 0.871 45.983 45.100 0.020 0.000 0.784 385 G HN 0.433 nan 8.290 nan 0.000 0.542 386 L N -0.802 120.409 121.223 -0.021 0.000 2.316 386 L HA 0.453 4.792 4.340 -0.002 0.000 0.207 386 L C 2.055 178.913 176.870 -0.021 0.000 1.070 386 L CA 1.119 55.923 54.840 -0.060 0.000 0.820 386 L CB 0.135 42.084 42.059 -0.183 0.000 0.992 386 L HN 0.121 nan 8.230 nan 0.000 0.466 387 L N -1.590 119.649 121.223 0.027 0.000 2.749 387 L HA 0.246 4.585 4.340 -0.002 0.000 0.242 387 L C 1.726 178.729 176.870 0.221 0.000 1.103 387 L CA 0.086 54.993 54.840 0.112 0.000 0.906 387 L CB 0.342 42.457 42.059 0.093 0.000 1.228 387 L HN 0.264 nan 8.230 nan 0.000 0.517 388 Q N 0.892 120.781 119.800 0.147 0.000 2.548 388 Q HA 0.067 4.406 4.340 -0.002 0.000 0.230 388 Q C 1.136 177.225 176.000 0.149 0.000 0.899 388 Q CA 0.806 56.693 55.803 0.139 0.000 0.936 388 Q CB 0.458 29.248 28.738 0.087 0.000 1.114 388 Q HN 0.022 nan 8.270 nan 0.000 0.606 389 K N 1.231 121.700 120.400 0.115 0.000 2.686 389 K HA 0.204 4.523 4.320 -0.002 0.000 0.244 389 K C -1.068 175.610 176.600 0.130 0.000 1.262 389 K CA 0.063 56.413 56.287 0.104 0.000 1.199 389 K CB -0.762 31.780 32.500 0.071 0.000 1.428 389 K HN 0.177 nan 8.250 nan 0.000 0.247 390 L N -0.007 121.337 121.223 0.202 0.000 2.409 390 L HA 0.441 4.780 4.340 -0.002 0.000 0.262 390 L C -0.287 176.775 176.870 0.321 0.000 0.992 390 L CA -0.854 54.142 54.840 0.261 0.000 0.817 390 L CB 2.519 44.787 42.059 0.347 0.000 1.350 390 L HN 0.071 nan 8.230 nan 0.000 0.411 391 T N -0.591 114.055 114.554 0.152 0.000 2.864 391 T HA 0.325 4.674 4.350 -0.002 0.000 0.299 391 T C 0.573 174.952 174.700 -0.535 0.000 1.166 391 T CA -0.487 61.494 62.100 -0.198 0.000 1.007 391 T CB 2.467 71.251 68.868 -0.140 0.000 1.219 391 T HN 0.601 nan 8.240 nan 0.000 0.506 392 R N 0.426 120.299 120.500 -1.045 0.000 2.148 392 R HA -0.050 4.289 4.340 -0.002 0.000 0.227 392 R C 1.091 177.181 176.300 -0.350 0.000 1.103 392 R CA 1.371 56.946 56.100 -0.876 0.000 0.983 392 R CB 0.055 29.769 30.300 -0.977 0.000 0.874 392 R HN 0.550 nan 8.270 nan 0.000 0.451 393 D N 0.506 120.744 120.400 -0.271 0.000 2.219 393 D HA -0.154 4.485 4.640 -0.002 0.000 0.205 393 D C 1.766 178.004 176.300 -0.104 0.000 0.970 393 D CA 0.554 54.464 54.000 -0.150 0.000 0.851 393 D CB 0.014 40.746 40.800 -0.113 0.000 0.943 393 D HN 0.128 nan 8.370 nan 0.000 0.488 394 L N 0.468 121.623 121.223 -0.113 0.000 2.013 394 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 394 L C 1.837 178.633 176.870 -0.125 0.000 1.073 394 L CA 1.743 56.512 54.840 -0.119 0.000 0.753 394 L CB -0.217 41.735 42.059 -0.179 0.000 0.890 394 L HN 0.011 nan 8.230 nan 0.000 0.432 395 L N -1.027 120.138 121.223 -0.096 0.000 2.808 395 L HA 0.237 4.576 4.340 -0.002 0.000 0.246 395 L C 0.129 176.973 176.870 -0.042 0.000 1.153 395 L CA -0.237 54.573 54.840 -0.049 0.000 0.956 395 L CB -0.127 41.924 42.059 -0.014 0.000 1.270 395 L HN 0.231 nan 8.230 nan 0.000 0.528 396 N N 0.282 118.940 118.700 -0.070 0.000 2.714 396 N HA -0.172 4.567 4.740 -0.002 0.000 0.253 396 N C -0.224 175.199 175.510 -0.144 0.000 1.024 396 N CA 0.535 53.527 53.050 -0.096 0.000 0.726 396 N CB -1.739 36.705 38.487 -0.071 0.000 0.908 396 N HN 0.288 nan 8.380 nan 0.000 0.542 397 C N 0.862 120.086 119.300 -0.126 0.000 2.619 397 C HA 0.360 4.819 4.460 -0.002 0.000 0.389 397 C C 1.298 176.118 174.990 -0.283 0.000 1.314 397 C CA -0.070 58.817 59.018 -0.218 0.000 1.678 397 C CB -0.476 27.403 27.740 0.231 0.000 2.398 397 C HN 0.430 nan 8.230 nan 0.000 0.582 398 S N 2.017 117.378 115.700 -0.565 0.000 2.570 398 S HA 0.747 5.216 4.470 -0.002 0.000 0.286 398 S C -1.227 173.176 174.600 -0.329 0.000 1.099 398 S CA -0.388 57.631 58.200 -0.302 0.000 0.913 398 S CB 0.999 64.067 63.200 -0.221 0.000 1.085 398 S HN 0.553 nan 8.310 nan 0.000 0.480 399 F N 3.768 123.613 119.950 -0.177 0.000 2.449 399 F HA 0.675 5.202 4.527 -0.002 0.000 0.342 399 F C -0.317 175.387 175.800 -0.159 0.000 1.127 399 F CA -0.382 57.544 58.000 -0.124 0.000 0.975 399 F CB 0.801 39.879 39.000 0.131 0.000 1.146 399 F HN 0.317 nan 8.300 nan 0.000 0.444 400 K N 4.735 124.761 120.400 -0.623 0.000 2.477 400 K HA 0.334 4.653 4.320 -0.002 0.000 0.255 400 K C -1.517 174.996 176.600 -0.144 0.000 0.952 400 K CA -0.649 55.478 56.287 -0.267 0.000 0.826 400 K CB 1.847 34.266 32.500 -0.135 0.000 1.331 400 K HN 0.670 nan 8.250 nan 0.000 0.437 401 C N 2.261 121.603 119.300 0.070 0.000 2.325 401 C HA 0.314 4.773 4.460 -0.002 0.000 0.347 401 C C 1.595 176.745 174.990 0.267 0.000 1.263 401 C CA 0.042 59.163 59.018 0.172 0.000 1.806 401 C CB -1.219 26.637 27.740 0.192 0.000 2.405 401 C HN 0.871 nan 8.230 nan 0.000 0.537 402 S N 3.930 119.850 115.700 0.365 0.000 2.524 402 S HA 0.207 4.676 4.470 -0.002 0.000 0.222 402 S C -0.177 174.643 174.600 0.367 0.000 1.040 402 S CA -0.018 58.392 58.200 0.350 0.000 0.915 402 S CB 0.001 63.366 63.200 0.275 0.000 0.831 402 S HN 0.846 nan 8.310 nan 0.000 0.492 403 Y N 0.447 120.892 120.300 0.242 0.000 2.553 403 Y HA 0.705 5.254 4.550 -0.002 0.000 0.347 403 Y C -1.452 174.541 175.900 0.155 0.000 1.019 403 Y CA -1.259 56.910 58.100 0.114 0.000 1.032 403 Y CB 2.278 40.673 38.460 -0.108 0.000 1.284 403 Y HN 0.127 nan 8.280 nan 0.000 0.466 404 V N 5.632 125.252 119.914 -0.491 0.000 2.851 404 V HA 0.462 4.581 4.120 -0.002 0.000 0.290 404 V C -2.117 173.695 176.094 -0.469 0.000 1.330 404 V CA -0.614 61.499 62.300 -0.311 0.000 0.944 404 V CB 1.815 33.614 31.823 -0.041 0.000 1.090 404 V HN 0.645 nan 8.190 nan 0.000 0.436 405 V N 6.097 125.806 119.914 -0.343 0.000 2.383 405 V HA 0.615 4.734 4.120 -0.002 0.000 0.275 405 V C 0.308 176.317 176.094 -0.142 0.000 1.036 405 V CA 0.087 62.238 62.300 -0.248 0.000 0.889 405 V CB 1.598 33.333 31.823 -0.147 0.000 0.985 405 V HN 0.988 nan 8.190 nan 0.000 0.459 406 T N 4.946 119.427 114.554 -0.122 0.000 2.881 406 T HA 0.398 4.747 4.350 -0.002 0.000 0.291 406 T C 0.100 174.757 174.700 -0.072 0.000 0.990 406 T CA -0.506 61.539 62.100 -0.092 0.000 0.976 406 T CB 0.727 69.549 68.868 -0.078 0.000 0.970 406 T HN 0.714 nan 8.240 nan 0.000 0.438 407 N N 1.900 120.561 118.700 -0.065 0.000 2.783 407 N HA -0.199 4.540 4.740 -0.002 0.000 0.247 407 N C 1.108 176.595 175.510 -0.038 0.000 1.089 407 N CA 1.199 54.221 53.050 -0.047 0.000 0.690 407 N CB -1.392 37.071 38.487 -0.041 0.000 0.991 407 N HN 1.352 nan 8.380 nan 0.000 0.552 408 G N -1.183 107.593 108.800 -0.039 0.000 2.186 408 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.266 408 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.266 408 G C -0.064 174.822 174.900 -0.024 0.000 0.982 408 G CA 0.703 45.788 45.100 -0.025 0.000 0.670 408 G HN 0.464 nan 8.290 nan 0.000 0.533 409 L N 1.285 122.484 121.223 -0.040 0.000 2.305 409 L HA 0.691 5.031 4.340 -0.002 0.000 0.284 409 L C 0.753 177.577 176.870 -0.077 0.000 1.013 409 L CA 0.292 55.111 54.840 -0.036 0.000 0.819 409 L CB 1.011 43.053 42.059 -0.029 0.000 1.227 409 L HN 0.185 nan 8.230 nan 0.000 0.417 410 G N 6.629 115.398 108.800 -0.052 0.000 2.338 410 G HA2 0.489 4.448 3.960 -0.002 0.000 0.295 410 G HA3 0.489 4.448 3.960 -0.002 0.000 0.295 410 G C -0.248 174.608 174.900 -0.073 0.000 1.132 410 G CA -0.398 44.605 45.100 -0.161 0.000 0.922 410 G HN 0.688 nan 8.290 nan 0.000 0.427 411 I N -0.201 120.253 120.570 -0.194 0.000 2.693 411 I HA 0.538 4.707 4.170 -0.002 0.000 0.303 411 I C -0.967 175.170 176.117 0.033 0.000 1.025 411 I CA -1.508 59.772 61.300 -0.034 0.000 1.086 411 I CB 2.402 40.378 38.000 -0.040 0.000 1.268 411 I HN 0.110 nan 8.210 nan 0.000 0.440 412 N N 5.000 123.787 118.700 0.145 0.000 2.414 412 N HA 0.415 5.155 4.740 -0.002 0.000 0.256 412 N C -0.240 175.405 175.510 0.225 0.000 1.029 412 N CA -0.328 52.856 53.050 0.223 0.000 0.948 412 N CB 1.805 40.415 38.487 0.205 0.000 1.102 412 N HN 0.623 nan 8.380 nan 0.000 0.496 413 V N -0.247 119.796 119.914 0.214 0.000 2.975 413 V HA 0.963 5.082 4.120 -0.002 0.000 0.318 413 V C -0.439 175.818 176.094 0.271 0.000 1.077 413 V CA -0.841 61.529 62.300 0.116 0.000 1.000 413 V CB 1.214 33.060 31.823 0.038 0.000 1.066 413 V HN 0.588 nan 8.190 nan 0.000 0.452 414 F N -0.786 119.202 119.950 0.063 0.000 2.843 414 F HA 0.666 5.192 4.527 -0.002 0.000 0.323 414 F C -1.006 174.822 175.800 0.047 0.000 1.142 414 F CA -1.310 56.731 58.000 0.068 0.000 0.925 414 F CB 0.897 39.931 39.000 0.057 0.000 1.277 414 F HN 0.857 nan 8.300 nan 0.000 0.446 415 K N 0.398 120.920 120.400 0.202 0.000 2.168 415 K HA 0.722 5.041 4.320 -0.002 0.000 0.239 415 K C -1.376 175.395 176.600 0.285 0.000 0.999 415 K CA -0.672 55.678 56.287 0.105 0.000 0.900 415 K CB 1.914 34.462 32.500 0.080 0.000 1.111 415 K HN 0.755 nan 8.250 nan 0.000 0.452 416 D N 1.082 121.590 120.400 0.179 0.000 3.595 416 D HA 0.216 4.855 4.640 -0.002 0.000 0.253 416 D C -2.517 173.844 176.300 0.102 0.000 1.395 416 D CA -0.900 53.214 54.000 0.190 0.000 0.820 416 D CB 0.473 41.459 40.800 0.311 0.000 1.431 416 D HN 0.386 nan 8.370 nan 0.000 0.690 417 P HA -0.049 nan 4.420 nan 0.000 0.263 417 P C 1.184 178.508 177.300 0.040 0.000 1.175 417 P CA -0.153 62.973 63.100 0.043 0.000 0.761 417 P CB 1.214 32.934 31.700 0.033 0.000 0.794 418 V N 3.424 123.356 119.914 0.030 0.000 2.307 418 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 418 V C 1.713 177.819 176.094 0.021 0.000 1.045 418 V CA 2.349 64.665 62.300 0.026 0.000 1.024 418 V CB -1.018 30.817 31.823 0.020 0.000 0.651 418 V HN 0.669 nan 8.190 nan 0.000 0.449 419 A N -0.751 122.079 122.820 0.016 0.000 2.265 419 A HA 0.135 4.454 4.320 -0.002 0.000 0.213 419 A C 0.676 178.268 177.584 0.013 0.000 1.255 419 A CA 0.926 52.971 52.037 0.013 0.000 0.862 419 A CB -0.381 18.625 19.000 0.009 0.000 0.852 419 A HN 0.633 nan 8.150 nan 0.000 0.484 420 D N -1.429 118.981 120.400 0.017 0.000 2.634 420 D HA 0.194 4.833 4.640 -0.002 0.000 0.236 420 D C -2.594 173.719 176.300 0.022 0.000 1.323 420 D CA -0.872 53.138 54.000 0.016 0.000 0.884 420 D CB 0.909 41.717 40.800 0.014 0.000 1.496 420 D HN -0.076 nan 8.370 nan 0.000 0.525 421 P HA -0.033 nan 4.420 nan 0.000 0.223 421 P C 1.265 178.577 177.300 0.021 0.000 1.144 421 P CA 0.562 63.676 63.100 0.023 0.000 0.783 421 P CB 0.399 32.108 31.700 0.016 0.000 0.771 422 N N -0.279 118.431 118.700 0.017 0.000 2.244 422 N HA -0.094 4.645 4.740 -0.002 0.000 0.183 422 N C 1.162 176.682 175.510 0.017 0.000 1.016 422 N CA 1.014 54.072 53.050 0.014 0.000 0.866 422 N CB -0.206 38.286 38.487 0.008 0.000 0.980 422 N HN 0.260 nan 8.380 nan 0.000 0.430 423 K N 1.016 121.430 120.400 0.022 0.000 2.551 423 K HA 0.027 4.346 4.320 -0.002 0.000 0.192 423 K C 0.640 177.273 176.600 0.055 0.000 1.027 423 K CA -0.126 56.178 56.287 0.028 0.000 1.059 423 K CB 0.230 32.745 32.500 0.025 0.000 0.831 423 K HN 0.123 nan 8.250 nan 0.000 0.508 424 R N 1.931 122.468 120.500 0.061 0.000 2.491 424 R HA 0.014 4.353 4.340 -0.002 0.000 0.283 424 R C -0.269 176.094 176.300 0.104 0.000 1.072 424 R CA 0.033 56.189 56.100 0.094 0.000 1.048 424 R CB 0.615 30.949 30.300 0.058 0.000 0.983 424 R HN 0.010 nan 8.270 nan 0.000 0.450 425 S N 3.056 118.859 115.700 0.171 0.000 2.690 425 S HA 0.389 4.858 4.470 -0.002 0.000 0.291 425 S C -0.505 174.195 174.600 0.167 0.000 1.138 425 S CA -1.059 57.276 58.200 0.225 0.000 1.013 425 S CB 1.674 65.047 63.200 0.288 0.000 1.053 425 S HN 0.567 nan 8.310 nan 0.000 0.539 426 K N 0.654 121.131 120.400 0.127 0.000 2.180 426 K HA 0.297 4.616 4.320 -0.002 0.000 0.251 426 K C -0.304 176.276 176.600 -0.033 0.000 1.014 426 K CA -0.302 55.928 56.287 -0.096 0.000 0.913 426 K CB 0.388 32.672 32.500 -0.360 0.000 1.008 426 K HN 0.519 nan 8.250 nan 0.000 0.490 427 K N 0.294 120.649 120.400 -0.075 0.000 2.203 427 K HA 0.420 4.739 4.320 -0.002 0.000 0.251 427 K C 0.122 176.730 176.600 0.013 0.000 0.944 427 K CA -0.504 55.806 56.287 0.037 0.000 0.829 427 K CB 1.743 34.234 32.500 -0.016 0.000 1.125 427 K HN 0.803 nan 8.250 nan 0.000 0.430 428 G N 1.595 110.461 108.800 0.110 0.000 2.641 428 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.254 428 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.254 428 G C -0.776 174.027 174.900 -0.161 0.000 1.315 428 G CA -0.502 44.628 45.100 0.049 0.000 0.907 428 G HN 0.631 nan 8.290 nan 0.000 0.572 429 R N -0.477 119.709 120.500 -0.523 0.000 2.442 429 R HA 0.481 4.820 4.340 -0.002 0.000 0.291 429 R C 0.522 176.669 176.300 -0.256 0.000 1.069 429 R CA -0.113 55.545 56.100 -0.737 0.000 1.022 429 R CB 0.253 29.977 30.300 -0.960 0.000 0.976 429 R HN 0.431 nan 8.270 nan 0.000 0.443 430 L N 1.048 122.267 121.223 -0.006 0.000 2.331 430 L HA 0.641 4.980 4.340 -0.002 0.000 0.268 430 L C 0.039 176.949 176.870 0.067 0.000 1.015 430 L CA -0.802 54.049 54.840 0.018 0.000 0.807 430 L CB 1.898 43.938 42.059 -0.032 0.000 1.293 430 L HN 0.757 nan 8.230 nan 0.000 0.451 431 S N 0.675 116.408 115.700 0.055 0.000 2.558 431 S HA 0.617 5.086 4.470 -0.002 0.000 0.277 431 S C -1.488 173.124 174.600 0.020 0.000 1.143 431 S CA -0.809 57.413 58.200 0.036 0.000 0.865 431 S CB 1.814 65.073 63.200 0.098 0.000 1.102 431 S HN 0.481 nan 8.310 nan 0.000 0.454 432 L N 1.848 123.000 121.223 -0.118 0.000 2.329 432 L HA 0.845 5.184 4.340 -0.002 0.000 0.279 432 L C -1.372 175.353 176.870 -0.242 0.000 1.014 432 L CA 0.117 54.948 54.840 -0.016 0.000 0.814 432 L CB 1.205 43.315 42.059 0.086 0.000 1.257 432 L HN 0.983 nan 8.230 nan 0.000 0.424 433 H N 1.852 121.050 119.070 0.214 0.000 2.895 433 H HA 0.648 5.203 4.556 -0.002 0.000 0.373 433 H C -1.032 174.381 175.328 0.142 0.000 1.174 433 H CA -0.887 55.277 56.048 0.194 0.000 1.144 433 H CB 1.344 31.232 29.762 0.210 0.000 1.793 433 H HN 0.486 nan 8.280 nan 0.000 0.551 434 R N 1.233 121.823 120.500 0.150 0.000 2.298 434 R HA 0.250 4.589 4.340 -0.002 0.000 0.310 434 R C -0.352 175.891 176.300 -0.096 0.000 1.068 434 R CA -0.348 55.688 56.100 -0.105 0.000 0.957 434 R CB 0.139 30.366 30.300 -0.122 0.000 1.003 434 R HN 0.858 nan 8.270 nan 0.000 0.454 435 T N 2.240 116.671 114.554 -0.205 0.000 2.882 435 T HA 0.314 4.663 4.350 -0.002 0.000 0.287 435 T C -1.643 172.794 174.700 -0.439 0.000 1.014 435 T CA -1.654 60.184 62.100 -0.436 0.000 1.049 435 T CB 1.290 69.990 68.868 -0.280 0.000 1.001 435 T HN 0.441 nan 8.240 nan 0.000 0.525 436 P HA -0.060 nan 4.420 nan 0.000 0.217 436 P C 1.284 178.451 177.300 -0.221 0.000 1.151 436 P CA 1.412 64.307 63.100 -0.342 0.000 0.849 436 P CB -0.224 31.274 31.700 -0.336 0.000 0.787 437 A N -1.390 121.303 122.820 -0.213 0.000 2.235 437 A HA 0.392 4.711 4.320 -0.002 0.000 0.208 437 A C 1.655 179.157 177.584 -0.137 0.000 1.172 437 A CA 0.856 52.810 52.037 -0.138 0.000 0.786 437 A CB -1.277 17.662 19.000 -0.101 0.000 0.804 437 A HN 0.267 nan 8.150 nan 0.000 0.479 438 G N -1.021 107.670 108.800 -0.183 0.000 2.157 438 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.248 438 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.248 438 G C 0.076 174.811 174.900 -0.274 0.000 0.979 438 G CA 0.394 45.373 45.100 -0.203 0.000 0.650 438 G HN 0.622 nan 8.290 nan 0.000 0.529 439 N N -0.835 117.719 118.700 -0.244 0.000 2.717 439 N HA 0.813 5.552 4.740 -0.002 0.000 0.314 439 N C -0.429 174.869 175.510 -0.353 0.000 1.324 439 N CA -0.396 52.522 53.050 -0.219 0.000 0.902 439 N CB 0.417 38.897 38.487 -0.011 0.000 1.126 439 N HN 0.079 nan 8.380 nan 0.000 0.579 440 F N -0.324 119.659 119.950 0.055 0.000 2.508 440 F HA 0.657 5.183 4.527 -0.002 0.000 0.325 440 F C -0.280 175.593 175.800 0.121 0.000 1.090 440 F CA -0.893 57.165 58.000 0.097 0.000 0.945 440 F CB 1.551 40.606 39.000 0.092 0.000 1.156 440 F HN -0.035 nan 8.300 nan 0.000 0.463 441 V N 1.836 121.961 119.914 0.351 0.000 2.686 441 V HA 0.576 4.695 4.120 -0.002 0.000 0.306 441 V C -0.931 175.318 176.094 0.258 0.000 1.065 441 V CA -0.200 62.265 62.300 0.275 0.000 0.894 441 V CB 2.277 34.275 31.823 0.292 0.000 1.004 441 V HN 0.801 nan 8.190 nan 0.000 0.424 442 T N 8.070 122.724 114.554 0.166 0.000 2.767 442 T HA 0.599 4.948 4.350 -0.002 0.000 0.284 442 T C -0.402 174.341 174.700 0.072 0.000 0.973 442 T CA -0.137 62.035 62.100 0.120 0.000 0.996 442 T CB 0.742 69.645 68.868 0.058 0.000 0.927 442 T HN 0.518 nan 8.240 nan 0.000 0.456 443 L N 3.431 124.707 121.223 0.088 0.000 2.317 443 L HA 0.543 4.882 4.340 -0.002 0.000 0.281 443 L C 0.603 177.454 176.870 -0.032 0.000 1.024 443 L CA -0.816 54.032 54.840 0.014 0.000 0.810 443 L CB 1.515 43.581 42.059 0.011 0.000 1.240 443 L HN 0.583 nan 8.230 nan 0.000 0.427 444 E N 1.157 121.313 120.200 -0.072 0.000 2.285 444 E HA 0.279 4.628 4.350 -0.002 0.000 0.254 444 E C -0.569 175.971 176.600 -0.101 0.000 1.011 444 E CA -0.832 55.508 56.400 -0.099 0.000 0.873 444 E CB 0.861 30.494 29.700 -0.111 0.000 1.229 444 E HN 0.489 nan 8.360 nan 0.000 0.422 445 E N -0.218 119.917 120.200 -0.109 0.000 2.269 445 E HA -0.300 4.049 4.350 -0.002 0.000 0.223 445 E C 0.573 177.092 176.600 -0.134 0.000 1.244 445 E CA 0.205 56.543 56.400 -0.103 0.000 0.713 445 E CB -1.976 27.686 29.700 -0.063 0.000 1.178 445 E HN 0.987 nan 8.360 nan 0.000 0.370 446 G N 0.215 108.902 108.800 -0.190 0.000 2.205 446 G HA2 -0.465 3.494 3.960 -0.002 0.000 0.269 446 G HA3 -0.465 3.494 3.960 -0.002 0.000 0.269 446 G C 0.932 175.768 174.900 -0.107 0.000 0.977 446 G CA 1.057 46.050 45.100 -0.178 0.000 0.652 446 G HN 0.438 nan 8.290 nan 0.000 0.539 447 K N 0.156 120.499 120.400 -0.095 0.000 2.293 447 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 447 K C 2.685 179.230 176.600 -0.092 0.000 1.045 447 K CA 1.188 57.418 56.287 -0.095 0.000 0.933 447 K CB -0.429 32.005 32.500 -0.109 0.000 0.736 447 K HN 0.476 nan 8.250 nan 0.000 0.463 448 G N 1.712 110.493 108.800 -0.032 0.000 2.432 448 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 448 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 448 G C 0.833 175.755 174.900 0.036 0.000 1.135 448 G CA 0.800 45.938 45.100 0.063 0.000 0.767 448 G HN 0.211 nan 8.290 nan 0.000 0.550 449 D N 0.311 120.706 120.400 -0.008 0.000 2.228 449 D HA -0.073 4.566 4.640 -0.002 0.000 0.203 449 D C 1.195 177.483 176.300 -0.020 0.000 0.988 449 D CA 0.555 54.546 54.000 -0.014 0.000 0.864 449 D CB -0.127 40.648 40.800 -0.041 0.000 0.928 449 D HN 0.261 nan 8.370 nan 0.000 0.469 450 L N 1.590 122.783 121.223 -0.051 0.000 2.328 450 L HA 0.191 4.530 4.340 -0.002 0.000 0.280 450 L C 0.249 177.063 176.870 -0.094 0.000 1.111 450 L CA -0.219 54.581 54.840 -0.066 0.000 0.909 450 L CB 0.426 42.433 42.059 -0.087 0.000 1.277 450 L HN -0.156 nan 8.230 nan 0.000 0.433 451 E N 2.437 122.611 120.200 -0.044 0.000 3.057 451 E HA -0.083 4.266 4.350 -0.002 0.000 0.314 451 E C 0.695 177.265 176.600 -0.051 0.000 1.433 451 E CA -0.217 56.163 56.400 -0.033 0.000 1.546 451 E CB 0.180 29.909 29.700 0.048 0.000 1.224 451 E HN 0.486 nan 8.360 nan 0.000 0.483 452 E N 0.087 120.205 120.200 -0.137 0.000 2.077 452 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 452 E C 0.405 177.073 176.600 0.113 0.000 0.989 452 E CA 1.130 57.475 56.400 -0.091 0.000 0.800 452 E CB 0.139 29.683 29.700 -0.260 0.000 0.746 452 E HN 0.466 nan 8.360 nan 0.000 0.452 453 Y N 0.085 120.278 120.300 -0.177 0.000 2.801 453 Y HA 0.386 4.935 4.550 -0.002 0.000 0.318 453 Y C 1.107 177.017 175.900 0.018 0.000 1.073 453 Y CA -0.015 58.031 58.100 -0.090 0.000 1.360 453 Y CB 0.209 38.614 38.460 -0.091 0.000 1.220 453 Y HN 0.032 nan 8.280 nan 0.000 0.536 454 G N 1.027 109.932 108.800 0.175 0.000 2.660 454 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 454 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 454 G C -0.341 174.739 174.900 0.301 0.000 1.345 454 G CA -0.530 44.685 45.100 0.192 0.000 0.877 454 G HN 0.393 nan 8.290 nan 0.000 0.549 455 Q N 0.121 120.060 119.800 0.231 0.000 2.312 455 Q HA 0.528 4.867 4.340 -0.002 0.000 0.236 455 Q C -0.165 175.898 176.000 0.105 0.000 0.965 455 Q CA -0.368 55.545 55.803 0.184 0.000 0.894 455 Q CB 1.222 30.017 28.738 0.094 0.000 1.225 455 Q HN 0.570 nan 8.270 nan 0.000 0.478 456 D N 1.077 121.449 120.400 -0.048 0.000 2.478 456 D HA -0.056 4.583 4.640 -0.002 0.000 0.234 456 D C 0.476 176.735 176.300 -0.068 0.000 1.154 456 D CA 0.319 54.164 54.000 -0.260 0.000 0.874 456 D CB 0.759 41.464 40.800 -0.159 0.000 1.198 456 D HN 0.658 nan 8.370 nan 0.000 0.455 457 L N 2.419 123.627 121.223 -0.025 0.000 2.477 457 L HA 0.126 4.465 4.340 -0.002 0.000 0.220 457 L C 0.762 177.801 176.870 0.281 0.000 1.106 457 L CA -0.029 54.927 54.840 0.193 0.000 0.851 457 L CB -0.058 42.130 42.059 0.214 0.000 0.994 457 L HN 0.214 nan 8.230 nan 0.000 0.462 458 L N 0.435 121.747 121.223 0.148 0.000 2.360 458 L HA 0.171 4.510 4.340 -0.002 0.000 0.276 458 L C -0.549 176.450 176.870 0.214 0.000 1.121 458 L CA -0.108 54.831 54.840 0.165 0.000 0.845 458 L CB 0.311 42.415 42.059 0.075 0.000 1.143 458 L HN 0.087 nan 8.230 nan 0.000 0.452 459 H N 0.174 119.272 119.070 0.048 0.000 2.679 459 H HA 0.347 4.902 4.556 -0.002 0.000 0.367 459 H C -0.303 175.079 175.328 0.091 0.000 1.162 459 H CA -0.784 55.304 56.048 0.067 0.000 1.181 459 H CB 1.610 31.416 29.762 0.072 0.000 1.693 459 H HN 0.433 nan 8.280 nan 0.000 0.538 460 T N 1.859 116.513 114.554 0.167 0.000 2.853 460 T HA 0.199 4.548 4.350 -0.002 0.000 0.298 460 T C 1.305 176.098 174.700 0.155 0.000 0.978 460 T CA 0.011 62.196 62.100 0.141 0.000 1.152 460 T CB 0.232 69.152 68.868 0.088 0.000 0.914 460 T HN 0.568 nan 8.240 nan 0.000 0.539 461 V N 0.607 120.628 119.914 0.178 0.000 3.604 461 V HA 0.589 4.708 4.120 -0.002 0.000 0.277 461 V C -0.130 176.097 176.094 0.222 0.000 1.399 461 V CA -0.204 62.202 62.300 0.176 0.000 1.034 461 V CB -0.370 31.579 31.823 0.209 0.000 0.824 461 V HN 0.660 nan 8.190 nan 0.000 0.439 462 F N 0.977 120.949 119.950 0.036 0.000 2.628 462 F HA 0.771 5.297 4.527 -0.002 0.000 0.309 462 F C -0.927 174.891 175.800 0.029 0.000 1.108 462 F CA -0.802 57.211 58.000 0.022 0.000 0.971 462 F CB 1.878 40.882 39.000 0.007 0.000 1.279 462 F HN -0.020 nan 8.300 nan 0.000 0.441 463 K N 4.559 124.547 120.400 -0.686 0.000 2.582 463 K HA 0.263 4.582 4.320 -0.002 0.000 0.259 463 K C -1.157 175.124 176.600 -0.531 0.000 0.973 463 K CA -0.578 55.461 56.287 -0.414 0.000 0.880 463 K CB 1.050 33.460 32.500 -0.151 0.000 1.310 463 K HN 0.874 nan 8.250 nan 0.000 0.443 464 N N 2.876 121.358 118.700 -0.364 0.000 2.688 464 N HA -0.255 4.484 4.740 -0.002 0.000 0.258 464 N C 0.415 175.802 175.510 -0.205 0.000 1.016 464 N CA 0.686 53.608 53.050 -0.214 0.000 0.747 464 N CB -0.748 37.678 38.487 -0.102 0.000 0.895 464 N HN 1.063 nan 8.380 nan 0.000 0.543 465 G N -0.528 108.043 108.800 -0.381 0.000 2.175 465 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.265 465 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.265 465 G C -0.105 174.661 174.900 -0.223 0.000 0.979 465 G CA 0.913 45.944 45.100 -0.115 0.000 0.663 465 G HN 0.522 nan 8.290 nan 0.000 0.533 466 K N 0.011 120.058 120.400 -0.588 0.000 2.376 466 K HA 0.536 4.855 4.320 -0.002 0.000 0.257 466 K C -0.130 176.303 176.600 -0.278 0.000 0.939 466 K CA -0.929 55.186 56.287 -0.286 0.000 0.809 466 K CB 2.879 35.280 32.500 -0.165 0.000 1.121 466 K HN -0.015 nan 8.250 nan 0.000 0.425 467 V N 3.830 123.733 119.914 -0.019 0.000 2.381 467 V HA -0.054 4.065 4.120 -0.002 0.000 0.257 467 V C 1.608 177.708 176.094 0.011 0.000 1.057 467 V CA 0.345 62.696 62.300 0.085 0.000 1.013 467 V CB 0.067 31.953 31.823 0.104 0.000 1.069 467 V HN 0.989 nan 8.190 nan 0.000 0.484 468 T N 1.884 116.441 114.554 0.005 0.000 2.896 468 T HA -0.002 4.347 4.350 -0.002 0.000 0.263 468 T C 0.764 175.453 174.700 -0.018 0.000 1.050 468 T CA 0.460 62.554 62.100 -0.011 0.000 1.140 468 T CB 0.253 69.119 68.868 -0.003 0.000 0.877 468 T HN 0.387 nan 8.240 nan 0.000 0.457 469 K N 0.674 121.065 120.400 -0.014 0.000 2.378 469 K HA 0.681 5.000 4.320 -0.002 0.000 0.252 469 K C -1.416 175.086 176.600 -0.163 0.000 0.931 469 K CA -0.589 55.629 56.287 -0.115 0.000 0.794 469 K CB 2.439 34.873 32.500 -0.110 0.000 1.181 469 K HN 0.094 nan 8.250 nan 0.000 0.425 470 S N 2.845 118.368 115.700 -0.295 0.000 2.549 470 S HA 0.712 5.181 4.470 -0.002 0.000 0.280 470 S C -1.760 172.654 174.600 -0.310 0.000 1.109 470 S CA -0.564 57.524 58.200 -0.187 0.000 0.905 470 S CB 0.363 63.524 63.200 -0.064 0.000 1.081 470 S HN 0.423 nan 8.310 nan 0.000 0.477 471 Y N 1.230 121.611 120.300 0.135 0.000 2.499 471 Y HA 0.561 5.110 4.550 -0.002 0.000 0.347 471 Y C 0.674 176.735 175.900 0.269 0.000 0.987 471 Y CA -0.884 57.319 58.100 0.171 0.000 1.044 471 Y CB 1.727 40.289 38.460 0.171 0.000 1.245 471 Y HN 0.684 nan 8.280 nan 0.000 0.461 472 S N 0.715 116.638 115.700 0.371 0.000 2.652 472 S HA 0.236 4.705 4.470 -0.002 0.000 0.270 472 S C 0.495 175.309 174.600 0.357 0.000 1.243 472 S CA -0.515 57.894 58.200 0.349 0.000 0.999 472 S CB 0.570 63.904 63.200 0.223 0.000 0.973 472 S HN 0.655 nan 8.310 nan 0.000 0.544 473 F N 1.170 121.243 119.950 0.205 0.000 2.269 473 F HA -0.039 4.487 4.527 -0.002 0.000 0.301 473 F C 1.694 177.497 175.800 0.005 0.000 1.082 473 F CA 1.490 59.517 58.000 0.045 0.000 1.360 473 F CB -0.331 38.678 39.000 0.016 0.000 1.041 473 F HN 0.636 nan 8.300 nan 0.000 0.512 474 D N 0.101 120.582 120.400 0.134 0.000 2.117 474 D HA -0.157 4.482 4.640 -0.002 0.000 0.198 474 D C 2.104 178.396 176.300 -0.012 0.000 0.982 474 D CA 1.365 55.392 54.000 0.045 0.000 0.828 474 D CB -0.323 40.529 40.800 0.088 0.000 0.967 474 D HN 0.442 nan 8.370 nan 0.000 0.464 475 E N 0.562 120.790 120.200 0.047 0.000 2.031 475 E HA -0.119 4.231 4.350 -0.002 0.000 0.193 475 E C 2.445 179.031 176.600 -0.023 0.000 0.994 475 E CA 0.520 56.958 56.400 0.063 0.000 0.800 475 E CB -0.093 29.715 29.700 0.180 0.000 0.752 475 E HN 0.266 nan 8.360 nan 0.000 0.447 476 I N 0.910 121.422 120.570 -0.096 0.000 2.151 476 I HA -0.340 3.829 4.170 -0.002 0.000 0.243 476 I C 2.632 178.547 176.117 -0.335 0.000 1.080 476 I CA 1.336 62.496 61.300 -0.233 0.000 1.339 476 I CB -0.336 37.430 38.000 -0.390 0.000 1.039 476 I HN 0.062 nan 8.210 nan 0.000 0.409 477 R N 0.601 120.831 120.500 -0.451 0.000 2.091 477 R HA -0.214 4.125 4.340 -0.002 0.000 0.238 477 R C 2.380 178.543 176.300 -0.229 0.000 1.136 477 R CA 1.540 57.396 56.100 -0.407 0.000 0.959 477 R CB -0.265 29.811 30.300 -0.374 0.000 0.856 477 R HN 0.330 nan 8.270 nan 0.000 0.437 478 K N 0.835 121.148 120.400 -0.145 0.000 2.026 478 K HA -0.135 4.184 4.320 -0.002 0.000 0.208 478 K C 1.504 178.055 176.600 -0.081 0.000 1.048 478 K CA 1.807 58.042 56.287 -0.087 0.000 0.929 478 K CB -0.074 32.406 32.500 -0.033 0.000 0.713 478 K HN 0.237 nan 8.250 nan 0.000 0.439 479 N N -0.158 118.509 118.700 -0.055 0.000 2.223 479 N HA -0.145 4.594 4.740 -0.002 0.000 0.185 479 N C 1.266 176.719 175.510 -0.095 0.000 1.016 479 N CA 0.820 53.849 53.050 -0.035 0.000 0.863 479 N CB -0.044 38.518 38.487 0.126 0.000 0.983 479 N HN 0.231 nan 8.380 nan 0.000 0.429 480 A N 0.629 123.371 122.820 -0.130 0.000 2.307 480 A HA 0.066 4.385 4.320 -0.002 0.000 0.218 480 A C 0.533 178.024 177.584 -0.156 0.000 1.228 480 A CA -0.185 51.764 52.037 -0.147 0.000 0.857 480 A CB 0.109 18.990 19.000 -0.198 0.000 0.897 480 A HN 0.256 nan 8.150 nan 0.000 0.495 481 Q N -0.056 119.656 119.800 -0.146 0.000 2.414 481 Q HA 0.210 4.549 4.340 -0.002 0.000 0.288 481 Q C -0.386 175.542 176.000 -0.120 0.000 1.086 481 Q CA 0.290 56.009 55.803 -0.140 0.000 0.943 481 Q CB 0.507 29.177 28.738 -0.112 0.000 1.282 481 Q HN 0.503 nan 8.270 nan 0.000 0.438 482 L N 1.683 122.834 121.223 -0.119 0.000 2.439 482 L HA 0.052 4.391 4.340 -0.002 0.000 0.261 482 L C 1.424 178.250 176.870 -0.072 0.000 1.153 482 L CA -0.584 54.201 54.840 -0.092 0.000 0.808 482 L CB 0.290 42.292 42.059 -0.093 0.000 1.126 482 L HN 0.678 nan 8.230 nan 0.000 0.460 483 N N 0.674 119.340 118.700 -0.056 0.000 2.289 483 N HA -0.057 4.682 4.740 -0.002 0.000 0.184 483 N C 0.775 176.259 175.510 -0.044 0.000 1.016 483 N CA 0.684 53.706 53.050 -0.046 0.000 0.872 483 N CB -0.010 38.456 38.487 -0.036 0.000 0.973 483 N HN 0.341 nan 8.380 nan 0.000 0.433 484 I N 0.000 120.543 120.570 -0.045 0.000 2.984 484 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 484 I CA 0.000 61.276 61.300 -0.039 0.000 1.566 484 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 484 I HN 0.000 nan 8.210 nan 0.000 0.494