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 3dgr_1_B DATA FIRST_RESID 9 DATA SEQUENCE FNILLATDSY KVTHYKQYPP NTSKVYSYFE CREXXXXXXX XXXXXYEETV DATA SEQUENCE FYGLQYILNK YLKGKVVTKE KIQEAKDVYK EHFQDDVFNE KGWNYILEKY DATA SEQUENCE DGHLPIEIKA VPEGFVIPRG NVLFTVENTD PECYWLTNWI ETILVQSWYP DATA SEQUENCE ITVATNSREQ KKILAKYLLE TSGNLDGLEY KLHDFGYRGV SSQETAGIGA DATA SEQUENCE SAHLVNFKGT DTVAGLALIK KYYGTKDPVP GYSVPAAEHS TITAWGKDHE DATA SEQUENCE KDAFEHIVTQ FSSVPVSVVS DSYDIYNACE KIWGEDLRHL IVSRSTQAPL DATA SEQUENCE IIRPDSGNPL DTVLKVLEIL GKKFPVTENS KGYKLLPPYL RVIQGDGVDI DATA SEQUENCE NTLQEIVEGM KQKMWSIENI AFGSGGGLLQ KLTRDLLNCS FKCSYVVTNG DATA SEQUENCE LGINVFKDPV ADPNKRSKKG RLSLHRTPAG NFVTLEEGKG DLEEYGQDLL DATA SEQUENCE HTVFKNGKVT KSYSFDEIRK NAQLNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.803 175.800 0.005 0.000 0.967 9 F CA 0.000 58.020 58.000 0.033 0.000 1.383 9 F CB 0.000 39.075 39.000 0.125 0.000 1.145 10 N N 6.062 124.284 118.700 -0.797 0.000 2.483 10 N HA 0.255 4.993 4.740 -0.004 0.000 0.267 10 N C 0.437 175.429 175.510 -0.863 0.000 0.998 10 N CA -0.461 52.226 53.050 -0.604 0.000 0.918 10 N CB 1.432 39.681 38.487 -0.396 0.000 1.215 10 N HN 0.829 nan 8.380 nan 0.000 0.500 11 I N 3.757 124.033 120.570 -0.490 0.000 2.423 11 I HA -0.173 3.995 4.170 -0.004 0.000 0.254 11 I C 1.205 177.328 176.117 0.009 0.000 1.151 11 I CA 1.259 62.480 61.300 -0.132 0.000 1.421 11 I CB 0.180 38.305 38.000 0.207 0.000 1.079 11 I HN 0.579 nan 8.210 nan 0.000 0.431 12 L N -0.300 120.792 121.223 -0.217 0.000 2.362 12 L HA -0.059 4.279 4.340 -0.004 0.000 0.219 12 L C 1.650 178.668 176.870 0.246 0.000 1.134 12 L CA 1.311 56.101 54.840 -0.083 0.000 0.807 12 L CB -0.574 41.175 42.059 -0.517 0.000 0.927 12 L HN 0.229 nan 8.230 nan 0.000 0.447 13 L N -1.124 120.060 121.223 -0.064 0.000 2.910 13 L HA 0.353 4.691 4.340 -0.004 0.000 0.252 13 L C 0.896 177.679 176.870 -0.144 0.000 1.195 13 L CA -0.128 54.635 54.840 -0.129 0.000 1.003 13 L CB 0.113 41.976 42.059 -0.327 0.000 1.328 13 L HN 0.096 nan 8.230 nan 0.000 0.540 14 A N -0.246 122.523 122.820 -0.084 0.000 3.041 14 A HA 0.514 4.831 4.320 -0.004 0.000 0.307 14 A C 0.104 177.661 177.584 -0.045 0.000 1.116 14 A CA -0.066 51.928 52.037 -0.071 0.000 1.001 14 A CB 0.250 19.235 19.000 -0.025 0.000 1.112 14 A HN 0.111 nan 8.150 nan 0.000 0.556 15 T N -0.582 113.887 114.554 -0.141 0.000 2.896 15 T HA 0.345 4.692 4.350 -0.004 0.000 0.297 15 T C -1.322 173.231 174.700 -0.244 0.000 1.108 15 T CA -0.581 61.331 62.100 -0.314 0.000 1.004 15 T CB 1.028 69.389 68.868 -0.844 0.000 1.159 15 T HN 0.324 nan 8.240 nan 0.000 0.499 16 D N 2.473 122.729 120.400 -0.239 0.000 2.487 16 D HA 0.075 4.713 4.640 -0.004 0.000 0.243 16 D C 1.245 177.450 176.300 -0.157 0.000 1.154 16 D CA 0.312 54.244 54.000 -0.114 0.000 0.876 16 D CB 1.298 42.076 40.800 -0.037 0.000 1.161 16 D HN 0.517 nan 8.370 nan 0.000 0.478 17 S N 2.113 117.843 115.700 0.050 0.000 2.393 17 S HA -0.303 4.165 4.470 -0.004 0.000 0.234 17 S C 1.811 176.555 174.600 0.239 0.000 1.064 17 S CA 1.823 60.137 58.200 0.191 0.000 1.088 17 S CB -0.592 62.770 63.200 0.269 0.000 0.939 17 S HN 0.740 nan 8.310 nan 0.000 0.448 18 Y N 1.102 121.435 120.300 0.054 0.000 2.421 18 Y HA 0.109 4.658 4.550 -0.001 0.000 0.292 18 Y C 1.756 177.416 175.900 -0.400 0.000 1.136 18 Y CA 0.851 58.956 58.100 0.008 0.000 1.255 18 Y CB -0.410 38.080 38.460 0.049 0.000 0.991 18 Y HN 0.070 nan 8.280 nan 0.000 0.552 19 K N 0.552 120.332 120.400 -1.034 0.000 2.365 19 K HA -0.033 4.285 4.320 -0.004 0.000 0.199 19 K C 1.844 178.093 176.600 -0.584 0.000 1.045 19 K CA 0.940 56.483 56.287 -1.239 0.000 0.962 19 K CB -0.079 31.870 32.500 -0.918 0.000 0.759 19 K HN 0.272 nan 8.250 nan 0.000 0.469 20 V N 1.640 121.292 119.914 -0.437 0.000 2.469 20 V HA -0.250 3.867 4.120 -0.004 0.000 0.251 20 V C 2.337 178.451 176.094 0.033 0.000 1.064 20 V CA 2.373 64.570 62.300 -0.171 0.000 1.066 20 V CB -0.807 30.797 31.823 -0.367 0.000 0.667 20 V HN 0.551 nan 8.190 nan 0.000 0.461 21 T N -4.024 110.477 114.554 -0.089 0.000 3.065 21 T HA -0.031 4.317 4.350 -0.004 0.000 0.252 21 T C 1.490 176.213 174.700 0.038 0.000 1.099 21 T CA 0.549 62.622 62.100 -0.045 0.000 1.063 21 T CB -0.538 68.279 68.868 -0.084 0.000 0.948 21 T HN 0.615 nan 8.240 nan 0.000 0.506 22 H N 0.402 119.492 119.070 0.034 0.000 2.518 22 H HA -0.030 4.523 4.556 -0.005 0.000 0.289 22 H C 1.851 177.235 175.328 0.093 0.000 1.051 22 H CA 1.373 57.412 56.048 -0.015 0.000 1.280 22 H CB -0.176 29.601 29.762 0.025 0.000 1.380 22 H HN 0.752 nan 8.280 nan 0.000 0.566 23 Y N 0.577 121.033 120.300 0.261 0.000 2.509 23 Y HA 0.041 4.588 4.550 -0.004 0.000 0.293 23 Y C 1.360 177.440 175.900 0.300 0.000 1.133 23 Y CA 0.316 58.608 58.100 0.321 0.000 1.283 23 Y CB -0.040 38.390 38.460 -0.051 0.000 1.001 23 Y HN -0.123 nan 8.280 nan 0.000 0.555 24 K N 0.382 120.466 120.400 -0.526 0.000 2.387 24 K HA 0.112 4.429 4.320 -0.004 0.000 0.198 24 K C 0.973 177.474 176.600 -0.166 0.000 1.022 24 K CA 0.222 56.265 56.287 -0.406 0.000 1.128 24 K CB 0.192 32.362 32.500 -0.549 0.000 0.853 24 K HN 0.541 nan 8.250 nan 0.000 0.523 25 Q N -0.860 118.869 119.800 -0.119 0.000 2.322 25 Q HA 0.120 4.457 4.340 -0.004 0.000 0.250 25 Q C -0.224 175.676 176.000 -0.167 0.000 0.853 25 Q CA -0.095 55.601 55.803 -0.178 0.000 0.951 25 Q CB 0.478 29.050 28.738 -0.277 0.000 1.114 25 Q HN 0.236 nan 8.270 nan 0.000 0.523 26 Y N 2.275 122.617 120.300 0.070 0.000 2.426 26 Y HA 0.063 4.611 4.550 -0.003 0.000 0.344 26 Y C -1.750 174.144 175.900 -0.010 0.000 1.256 26 Y CA -1.930 56.210 58.100 0.066 0.000 1.451 26 Y CB -0.007 38.568 38.460 0.192 0.000 1.342 26 Y HN 0.041 nan 8.280 nan 0.000 0.600 27 P HA 0.052 nan 4.420 nan 0.000 0.268 27 P C -2.551 174.738 177.300 -0.018 0.000 1.205 27 P CA -1.004 62.118 63.100 0.036 0.000 0.771 27 P CB -0.032 31.677 31.700 0.015 0.000 0.858 28 P HA -0.045 nan 4.420 nan 0.000 0.266 28 P C -0.243 176.992 177.300 -0.107 0.000 1.193 28 P CA 0.524 63.581 63.100 -0.070 0.000 0.770 28 P CB -0.190 31.483 31.700 -0.045 0.000 0.836 29 N N -1.669 116.941 118.700 -0.150 0.000 2.754 29 N HA -0.141 4.597 4.740 -0.004 0.000 0.248 29 N C -0.841 174.557 175.510 -0.187 0.000 1.093 29 N CA 0.580 53.539 53.050 -0.152 0.000 0.699 29 N CB -1.922 36.511 38.487 -0.090 0.000 1.016 29 N HN 0.357 nan 8.380 nan 0.000 0.552 30 T N -0.165 114.204 114.554 -0.310 0.000 2.749 30 T HA 0.312 4.659 4.350 -0.004 0.000 0.295 30 T C 1.316 175.831 174.700 -0.308 0.000 0.936 30 T CA -0.000 61.914 62.100 -0.309 0.000 1.060 30 T CB 1.103 69.757 68.868 -0.356 0.000 0.904 30 T HN 0.361 nan 8.240 nan 0.000 0.500 31 S N 2.223 117.841 115.700 -0.137 0.000 2.512 31 S HA 0.285 4.753 4.470 -0.004 0.000 0.216 31 S C 0.402 175.016 174.600 0.023 0.000 1.006 31 S CA -0.429 57.749 58.200 -0.038 0.000 0.915 31 S CB 0.174 63.360 63.200 -0.023 0.000 0.824 31 S HN 0.492 nan 8.310 nan 0.000 0.497 32 K N 0.822 121.220 120.400 -0.004 0.000 2.535 32 K HA 0.612 4.930 4.320 -0.004 0.000 0.251 32 K C -2.103 174.509 176.600 0.019 0.000 0.942 32 K CA -0.425 55.887 56.287 0.042 0.000 0.798 32 K CB 2.217 34.766 32.500 0.081 0.000 1.267 32 K HN 0.003 nan 8.250 nan 0.000 0.434 33 V N 5.079 125.028 119.914 0.058 0.000 2.483 33 V HA 0.456 4.573 4.120 -0.004 0.000 0.297 33 V C -1.500 174.713 176.094 0.199 0.000 1.027 33 V CA -0.770 61.569 62.300 0.066 0.000 0.855 33 V CB 1.396 33.183 31.823 -0.059 0.000 0.995 33 V HN 0.767 nan 8.190 nan 0.000 0.424 34 Y N 3.675 124.049 120.300 0.124 0.000 2.338 34 Y HA 0.737 5.284 4.550 -0.004 0.000 0.333 34 Y C -0.052 175.924 175.900 0.127 0.000 0.968 34 Y CA -0.012 58.183 58.100 0.157 0.000 1.123 34 Y CB 1.936 40.556 38.460 0.265 0.000 1.165 34 Y HN 0.629 nan 8.280 nan 0.000 0.452 35 S N 4.999 120.574 115.700 -0.208 0.000 2.632 35 S HA 0.627 5.094 4.470 -0.004 0.000 0.289 35 S C -1.792 172.494 174.600 -0.524 0.000 1.115 35 S CA -0.683 57.332 58.200 -0.309 0.000 0.889 35 S CB 1.681 64.613 63.200 -0.447 0.000 1.116 35 S HN 0.683 nan 8.310 nan 0.000 0.486 36 Y N -0.437 119.429 120.300 -0.723 0.000 2.588 36 Y HA 0.810 5.358 4.550 -0.003 0.000 0.343 36 Y C -1.767 173.773 175.900 -0.600 0.000 1.065 36 Y CA -1.491 56.263 58.100 -0.577 0.000 1.038 36 Y CB 0.885 39.164 38.460 -0.302 0.000 1.297 36 Y HN 0.563 nan 8.280 nan 0.000 0.467 37 F N 3.189 122.658 119.950 -0.802 0.000 2.458 37 F HA 0.614 5.138 4.527 -0.004 0.000 0.336 37 F C -0.694 174.898 175.800 -0.347 0.000 1.114 37 F CA -0.293 57.248 58.000 -0.765 0.000 0.987 37 F CB 1.316 39.505 39.000 -1.353 0.000 1.130 37 F HN 0.797 nan 8.300 nan 0.000 0.458 38 E N 3.399 123.254 120.200 -0.575 0.000 2.429 38 E HA 0.480 4.827 4.350 -0.004 0.000 0.276 38 E C -1.815 174.554 176.600 -0.386 0.000 0.953 38 E CA -1.157 55.115 56.400 -0.213 0.000 0.787 38 E CB 1.472 31.201 29.700 0.048 0.000 1.307 38 E HN 0.491 nan 8.360 nan 0.000 0.458 39 C N 2.236 121.477 119.300 -0.098 0.000 2.146 39 C HA 0.394 4.851 4.460 -0.004 0.000 0.338 39 C C 0.430 175.405 174.990 -0.026 0.000 1.074 39 C CA -0.624 58.363 59.018 -0.052 0.000 1.527 39 C CB -1.535 26.253 27.740 0.081 0.000 1.915 39 C HN 0.525 nan 8.230 nan 0.000 0.453 40 R N 1.889 122.353 120.500 -0.060 0.000 2.583 40 R HA 0.012 4.349 4.340 -0.004 0.000 0.274 40 R C 0.737 177.042 176.300 0.008 0.000 0.998 40 R CA 0.492 56.580 56.100 -0.020 0.000 1.081 40 R CB 0.688 30.968 30.300 -0.032 0.000 0.940 40 R HN 0.731 nan 8.270 nan 0.000 0.413 55 E N 1.382 121.653 120.200 0.117 0.000 2.285 55 E HA -0.043 4.304 4.350 -0.004 0.000 0.194 55 E C 0.133 176.789 176.600 0.093 0.000 0.997 55 E CA 0.744 57.198 56.400 0.091 0.000 0.845 55 E CB 0.517 30.249 29.700 0.054 0.000 0.782 55 E HN 0.680 nan 8.360 nan 0.000 0.491 56 E N 0.294 120.556 120.200 0.104 0.000 2.314 56 E HA 0.334 4.682 4.350 -0.004 0.000 0.272 56 E C -0.787 175.879 176.600 0.110 0.000 0.884 56 E CA -0.884 55.565 56.400 0.083 0.000 0.753 56 E CB 1.728 31.464 29.700 0.059 0.000 1.213 56 E HN -0.105 nan 8.360 nan 0.000 0.432 57 T N -1.145 113.469 114.554 0.100 0.000 2.888 57 T HA 0.471 4.818 4.350 -0.004 0.000 0.284 57 T C -0.060 174.717 174.700 0.128 0.000 1.017 57 T CA -0.814 61.367 62.100 0.135 0.000 1.022 57 T CB 1.379 70.351 68.868 0.173 0.000 1.013 57 T HN 0.289 nan 8.240 nan 0.000 0.465 58 V N 3.618 123.606 119.914 0.124 0.000 2.455 58 V HA 0.288 4.405 4.120 -0.004 0.000 0.273 58 V C -0.074 176.143 176.094 0.205 0.000 1.045 58 V CA -0.734 61.637 62.300 0.118 0.000 0.976 58 V CB -0.179 31.666 31.823 0.038 0.000 0.993 58 V HN 0.854 nan 8.190 nan 0.000 0.475 59 F N 7.586 127.593 119.950 0.095 0.000 2.438 59 F HA 0.501 5.025 4.527 -0.004 0.000 0.360 59 F C -0.555 175.322 175.800 0.129 0.000 1.118 59 F CA -0.467 57.599 58.000 0.109 0.000 1.164 59 F CB 0.065 39.123 39.000 0.097 0.000 1.131 59 F HN 0.530 nan 8.300 nan 0.000 0.527 60 Y N 4.355 124.317 120.300 -0.564 0.000 2.479 60 Y HA 0.541 5.088 4.550 -0.004 0.000 0.338 60 Y C 0.101 175.708 175.900 -0.490 0.000 1.055 60 Y CA -0.830 56.986 58.100 -0.473 0.000 1.023 60 Y CB 1.990 40.275 38.460 -0.292 0.000 1.287 60 Y HN 0.695 nan 8.280 nan 0.000 0.447 61 G N 4.045 112.126 108.800 -1.198 0.000 2.284 61 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.201 61 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.201 61 G C 0.746 175.372 174.900 -0.458 0.000 0.998 61 G CA 0.123 44.631 45.100 -0.988 0.000 0.651 61 G HN 0.832 nan 8.290 nan 0.000 0.489 62 L N 0.700 121.621 121.223 -0.504 0.000 2.046 62 L HA -0.056 4.281 4.340 -0.004 0.000 0.208 62 L C 2.769 179.513 176.870 -0.210 0.000 1.077 62 L CA 2.779 57.400 54.840 -0.364 0.000 0.747 62 L CB -0.284 41.559 42.059 -0.359 0.000 0.896 62 L HN 0.573 nan 8.230 nan 0.000 0.432 63 Q N -1.065 118.669 119.800 -0.110 0.000 2.135 63 Q HA -0.316 4.021 4.340 -0.004 0.000 0.204 63 Q C 2.159 178.024 176.000 -0.226 0.000 0.981 63 Q CA 2.174 57.909 55.803 -0.113 0.000 0.856 63 Q CB -0.433 28.266 28.738 -0.065 0.000 0.902 63 Q HN 0.595 nan 8.270 nan 0.000 0.425 64 Y N 0.892 120.960 120.300 -0.386 0.000 2.114 64 Y HA -0.269 4.278 4.550 -0.004 0.000 0.282 64 Y C 1.726 177.304 175.900 -0.536 0.000 1.165 64 Y CA 2.083 59.842 58.100 -0.569 0.000 1.148 64 Y CB -0.275 37.903 38.460 -0.469 0.000 0.972 64 Y HN 0.148 nan 8.280 nan 0.000 0.504 65 I N -0.459 119.880 120.570 -0.384 0.000 2.252 65 I HA -0.308 3.860 4.170 -0.004 0.000 0.245 65 I C 2.367 178.299 176.117 -0.310 0.000 1.102 65 I CA 1.107 62.198 61.300 -0.348 0.000 1.385 65 I CB -0.462 37.450 38.000 -0.146 0.000 1.064 65 I HN 0.253 nan 8.210 nan 0.000 0.414 66 L N 0.445 121.519 121.223 -0.248 0.000 2.012 66 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 66 L C 2.377 179.190 176.870 -0.095 0.000 1.073 66 L CA 1.531 56.281 54.840 -0.149 0.000 0.748 66 L CB -0.807 41.233 42.059 -0.033 0.000 0.891 66 L HN 0.366 nan 8.230 nan 0.000 0.431 67 N N 0.046 118.653 118.700 -0.156 0.000 2.135 67 N HA -0.184 4.554 4.740 -0.004 0.000 0.186 67 N C 1.871 177.271 175.510 -0.183 0.000 1.027 67 N CA 1.180 54.175 53.050 -0.091 0.000 0.849 67 N CB -0.010 38.503 38.487 0.043 0.000 1.002 67 N HN 0.312 nan 8.380 nan 0.000 0.425 68 K N -0.290 119.804 120.400 -0.510 0.000 2.103 68 K HA -0.071 4.247 4.320 -0.004 0.000 0.204 68 K C 1.013 177.126 176.600 -0.812 0.000 1.052 68 K CA 1.117 56.929 56.287 -0.791 0.000 0.945 68 K CB 0.160 31.699 32.500 -1.601 0.000 0.722 68 K HN 0.241 nan 8.250 nan 0.000 0.443 69 Y N -1.351 118.702 120.300 -0.411 0.000 2.585 69 Y HA 0.174 4.721 4.550 -0.003 0.000 0.272 69 Y C 1.591 177.417 175.900 -0.123 0.000 1.119 69 Y CA -0.393 57.466 58.100 -0.401 0.000 1.255 69 Y CB 0.684 38.822 38.460 -0.537 0.000 1.284 69 Y HN -0.131 nan 8.280 nan 0.000 0.499 70 L N 0.550 121.786 121.223 0.022 0.000 2.470 70 L HA 0.108 4.445 4.340 -0.004 0.000 0.219 70 L C 0.625 177.618 176.870 0.204 0.000 1.071 70 L CA 0.117 54.977 54.840 0.033 0.000 0.850 70 L CB 0.178 42.073 42.059 -0.273 0.000 1.040 70 L HN 0.010 nan 8.230 nan 0.000 0.475 71 K N 0.650 121.169 120.400 0.198 0.000 2.154 71 K HA 0.549 4.866 4.320 -0.004 0.000 0.264 71 K C 0.459 177.052 176.600 -0.013 0.000 1.008 71 K CA 0.265 56.673 56.287 0.202 0.000 0.937 71 K CB 1.231 33.809 32.500 0.130 0.000 1.002 71 K HN 0.036 nan 8.250 nan 0.000 0.469 72 G N 1.329 110.017 108.800 -0.188 0.000 2.584 72 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.229 72 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.229 72 G C -1.091 173.353 174.900 -0.761 0.000 1.320 72 G CA -0.016 44.821 45.100 -0.438 0.000 0.891 72 G HN 0.843 nan 8.290 nan 0.000 0.573 73 K N 0.631 120.772 120.400 -0.431 0.000 2.220 73 K HA 0.430 4.748 4.320 -0.004 0.000 0.283 73 K C 1.538 178.114 176.600 -0.038 0.000 1.098 73 K CA 0.287 56.478 56.287 -0.159 0.000 0.928 73 K CB 0.158 32.705 32.500 0.078 0.000 1.214 73 K HN 1.164 nan 8.250 nan 0.000 0.442 74 V N 1.297 121.211 119.914 -0.000 0.000 3.660 74 V HA 0.165 4.282 4.120 -0.004 0.000 0.276 74 V C 0.247 176.385 176.094 0.074 0.000 1.317 74 V CA -0.237 62.108 62.300 0.074 0.000 1.097 74 V CB 0.509 32.411 31.823 0.133 0.000 0.863 74 V HN 0.212 nan 8.190 nan 0.000 0.438 75 V N 2.297 122.271 119.914 0.100 0.000 2.459 75 V HA 0.733 4.851 4.120 -0.004 0.000 0.295 75 V C 0.195 176.337 176.094 0.079 0.000 1.029 75 V CA 0.478 62.833 62.300 0.091 0.000 0.874 75 V CB 1.371 33.333 31.823 0.231 0.000 0.985 75 V HN 0.666 nan 8.190 nan 0.000 0.438 76 T N 0.646 115.223 114.554 0.038 0.000 2.887 76 T HA 0.475 4.823 4.350 -0.004 0.000 0.292 76 T C 0.618 175.338 174.700 0.033 0.000 1.087 76 T CA -0.682 61.443 62.100 0.040 0.000 1.009 76 T CB 2.132 71.013 68.868 0.023 0.000 1.203 76 T HN 0.430 nan 8.240 nan 0.000 0.518 77 K N 0.600 121.022 120.400 0.037 0.000 2.103 77 K HA -0.132 4.186 4.320 -0.004 0.000 0.207 77 K C 1.688 178.297 176.600 0.016 0.000 1.048 77 K CA 1.992 58.300 56.287 0.036 0.000 0.930 77 K CB -0.471 32.048 32.500 0.033 0.000 0.716 77 K HN 0.688 nan 8.250 nan 0.000 0.444 78 E N 0.363 120.563 120.200 -0.000 0.000 2.072 78 E HA -0.063 4.284 4.350 -0.004 0.000 0.190 78 E C 1.802 178.372 176.600 -0.050 0.000 0.982 78 E CA 1.289 57.676 56.400 -0.021 0.000 0.803 78 E CB -0.013 29.674 29.700 -0.021 0.000 0.755 78 E HN 0.297 nan 8.360 nan 0.000 0.453 79 K N 0.343 120.707 120.400 -0.060 0.000 2.057 79 K HA -0.081 4.237 4.320 -0.004 0.000 0.207 79 K C 2.103 178.621 176.600 -0.136 0.000 1.049 79 K CA 1.122 57.339 56.287 -0.116 0.000 0.931 79 K CB -0.204 32.221 32.500 -0.126 0.000 0.714 79 K HN 0.098 nan 8.250 nan 0.000 0.440 80 I N 0.905 121.439 120.570 -0.060 0.000 2.163 80 I HA -0.331 3.837 4.170 -0.004 0.000 0.243 80 I C 2.680 178.801 176.117 0.006 0.000 1.085 80 I CA 1.248 62.563 61.300 0.024 0.000 1.347 80 I CB -0.225 37.851 38.000 0.126 0.000 1.044 80 I HN 0.192 nan 8.210 nan 0.000 0.408 81 Q N 1.132 120.927 119.800 -0.007 0.000 2.084 81 Q HA -0.264 4.073 4.340 -0.004 0.000 0.202 81 Q C 2.001 177.944 176.000 -0.095 0.000 0.978 81 Q CA 1.952 57.742 55.803 -0.021 0.000 0.844 81 Q CB -0.273 28.459 28.738 -0.009 0.000 0.898 81 Q HN 0.480 nan 8.270 nan 0.000 0.426 82 E N -0.915 119.205 120.200 -0.133 0.000 2.038 82 E HA -0.239 4.108 4.350 -0.004 0.000 0.195 82 E C 1.732 178.150 176.600 -0.304 0.000 1.000 82 E CA 1.274 57.561 56.400 -0.188 0.000 0.803 82 E CB -0.276 29.315 29.700 -0.182 0.000 0.750 82 E HN 0.437 nan 8.360 nan 0.000 0.448 83 A N 1.411 123.989 122.820 -0.402 0.000 1.933 83 A HA -0.207 4.110 4.320 -0.004 0.000 0.218 83 A C 2.123 179.258 177.584 -0.748 0.000 1.175 83 A CA 1.669 53.301 52.037 -0.675 0.000 0.628 83 A CB -0.503 18.083 19.000 -0.690 0.000 0.814 83 A HN 0.226 nan 8.150 nan 0.000 0.444 84 K N -0.320 119.755 120.400 -0.543 0.000 2.009 84 K HA -0.238 4.079 4.320 -0.004 0.000 0.210 84 K C 1.479 178.020 176.600 -0.098 0.000 1.049 84 K CA 1.942 58.098 56.287 -0.218 0.000 0.929 84 K CB -0.304 32.239 32.500 0.071 0.000 0.714 84 K HN 0.407 nan 8.250 nan 0.000 0.440 85 D N 0.303 120.633 120.400 -0.116 0.000 2.104 85 D HA -0.159 4.479 4.640 -0.004 0.000 0.194 85 D C 2.035 178.271 176.300 -0.105 0.000 0.994 85 D CA 1.203 55.156 54.000 -0.079 0.000 0.830 85 D CB -0.439 40.310 40.800 -0.085 0.000 0.959 85 D HN 0.058 nan 8.370 nan 0.000 0.452 86 V N 0.382 120.153 119.914 -0.238 0.000 2.287 86 V HA -0.273 3.844 4.120 -0.004 0.000 0.248 86 V C 2.175 178.175 176.094 -0.157 0.000 1.053 86 V CA 1.560 63.686 62.300 -0.290 0.000 1.027 86 V CB -0.816 30.684 31.823 -0.538 0.000 0.646 86 V HN 0.269 nan 8.190 nan 0.000 0.447 87 Y N 0.079 120.372 120.300 -0.012 0.000 2.293 87 Y HA -0.218 4.329 4.550 -0.005 0.000 0.291 87 Y C 2.518 178.584 175.900 0.276 0.000 1.137 87 Y CA 1.458 59.684 58.100 0.210 0.000 1.202 87 Y CB -0.212 38.375 38.460 0.212 0.000 0.990 87 Y HN 0.165 nan 8.280 nan 0.000 0.537 88 K N 0.771 121.334 120.400 0.272 0.000 2.032 88 K HA -0.200 4.118 4.320 -0.004 0.000 0.209 88 K C 1.712 178.422 176.600 0.183 0.000 1.048 88 K CA 1.835 58.248 56.287 0.210 0.000 0.927 88 K CB -0.055 32.521 32.500 0.126 0.000 0.712 88 K HN 0.099 nan 8.250 nan 0.000 0.441 89 E N -0.818 119.463 120.200 0.134 0.000 2.112 89 E HA -0.149 4.198 4.350 -0.004 0.000 0.190 89 E C 2.064 178.732 176.600 0.114 0.000 0.979 89 E CA 1.102 57.559 56.400 0.096 0.000 0.814 89 E CB -0.486 29.241 29.700 0.045 0.000 0.762 89 E HN 0.510 nan 8.360 nan 0.000 0.460 90 H N -0.732 118.360 119.070 0.036 0.000 2.389 90 H HA -0.044 4.509 4.556 -0.004 0.000 0.299 90 H C 1.213 176.444 175.328 -0.162 0.000 1.081 90 H CA 1.355 57.358 56.048 -0.076 0.000 1.345 90 H CB -0.089 29.620 29.762 -0.088 0.000 1.393 90 H HN 0.038 nan 8.280 nan 0.000 0.520 91 F N -0.016 119.979 119.950 0.074 0.000 2.731 91 F HA 0.153 4.678 4.527 -0.003 0.000 0.298 91 F C 0.520 176.328 175.800 0.012 0.000 1.106 91 F CA 0.160 58.166 58.000 0.010 0.000 1.329 91 F CB 0.207 39.261 39.000 0.089 0.000 1.100 91 F HN 0.000 nan 8.300 nan 0.000 0.592 92 Q N 1.642 121.553 119.800 0.184 0.000 2.443 92 Q HA -0.233 4.104 4.340 -0.004 0.000 0.337 92 Q C -1.070 175.014 176.000 0.141 0.000 1.401 92 Q CA 0.975 56.853 55.803 0.126 0.000 0.943 92 Q CB -1.154 27.625 28.738 0.068 0.000 1.177 92 Q HN 0.341 nan 8.270 nan 0.000 0.394 93 D N -1.316 119.188 120.400 0.174 0.000 2.926 93 D HA 0.094 4.732 4.640 -0.004 0.000 0.282 93 D C -1.618 174.767 176.300 0.141 0.000 1.201 93 D CA -0.604 53.477 54.000 0.133 0.000 0.735 93 D CB 0.929 41.797 40.800 0.114 0.000 1.257 93 D HN 0.001 nan 8.370 nan 0.000 0.428 94 D N 1.449 121.908 120.400 0.099 0.000 2.590 94 D HA 0.192 4.829 4.640 -0.004 0.000 0.280 94 D C 1.590 177.936 176.300 0.076 0.000 1.197 94 D CA 0.006 54.075 54.000 0.115 0.000 0.967 94 D CB 0.789 41.654 40.800 0.108 0.000 0.987 94 D HN 0.219 nan 8.370 nan 0.000 0.508 95 V N -0.569 119.352 119.914 0.012 0.000 2.788 95 V HA 0.094 4.212 4.120 -0.004 0.000 0.251 95 V C 1.194 177.338 176.094 0.083 0.000 1.068 95 V CA -0.036 62.232 62.300 -0.053 0.000 1.090 95 V CB -0.886 30.721 31.823 -0.361 0.000 0.710 95 V HN 0.170 nan 8.190 nan 0.000 0.467 96 F N 3.626 123.558 119.950 -0.030 0.000 2.612 96 F HA 0.061 4.585 4.527 -0.004 0.000 0.389 96 F C 0.959 176.731 175.800 -0.046 0.000 1.055 96 F CA -0.339 57.665 58.000 0.006 0.000 1.232 96 F CB -0.438 38.651 39.000 0.150 0.000 1.044 96 F HN 0.219 nan 8.300 nan 0.000 0.560 97 N N 5.389 123.489 118.700 -1.001 0.000 3.178 97 N HA -0.053 4.685 4.740 -0.004 0.000 0.300 97 N C 1.298 176.075 175.510 -1.223 0.000 1.242 97 N CA -0.022 52.273 53.050 -1.259 0.000 1.192 97 N CB -0.031 37.347 38.487 -1.847 0.000 1.463 97 N HN 0.901 nan 8.380 nan 0.000 0.539 98 E N 1.708 121.339 120.200 -0.949 0.000 2.110 98 E HA -0.225 4.122 4.350 -0.004 0.000 0.193 98 E C 1.221 177.686 176.600 -0.226 0.000 0.988 98 E CA 1.220 57.342 56.400 -0.464 0.000 0.804 98 E CB 0.304 29.973 29.700 -0.052 0.000 0.745 98 E HN 0.480 nan 8.360 nan 0.000 0.458 99 K N -0.346 119.899 120.400 -0.258 0.000 2.026 99 K HA -0.104 4.213 4.320 -0.004 0.000 0.208 99 K C 2.177 178.693 176.600 -0.140 0.000 1.048 99 K CA 1.203 57.403 56.287 -0.146 0.000 0.929 99 K CB -0.341 32.078 32.500 -0.135 0.000 0.713 99 K HN 0.218 nan 8.250 nan 0.000 0.439 100 G N 0.214 108.782 108.800 -0.388 0.000 2.418 100 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.217 100 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.217 100 G C 1.057 175.896 174.900 -0.102 0.000 1.158 100 G CA 0.646 45.534 45.100 -0.353 0.000 0.771 100 G HN 0.362 nan 8.290 nan 0.000 0.545 101 W N 0.559 121.749 121.300 -0.183 0.000 2.418 101 W HA 0.071 4.728 4.660 -0.005 0.000 0.292 101 W C 2.561 179.113 176.519 0.055 0.000 1.213 101 W CA 0.577 57.910 57.345 -0.018 0.000 1.283 101 W CB -0.147 29.250 29.460 -0.105 0.000 1.119 101 W HN 0.167 nan 8.180 nan 0.000 0.542 102 N N -0.592 118.249 118.700 0.234 0.000 2.104 102 N HA -0.293 4.445 4.740 -0.004 0.000 0.190 102 N C 1.523 177.133 175.510 0.166 0.000 1.024 102 N CA 1.758 54.910 53.050 0.170 0.000 0.853 102 N CB -0.618 37.935 38.487 0.111 0.000 1.008 102 N HN 0.129 nan 8.380 nan 0.000 0.424 103 Y N 1.188 121.529 120.300 0.068 0.000 2.081 103 Y HA -0.220 4.327 4.550 -0.004 0.000 0.280 103 Y C 1.905 177.876 175.900 0.118 0.000 1.163 103 Y CA 1.651 59.792 58.100 0.068 0.000 1.135 103 Y CB -0.422 38.077 38.460 0.065 0.000 0.970 103 Y HN 0.075 nan 8.280 nan 0.000 0.498 104 I N -0.644 120.053 120.570 0.212 0.000 2.163 104 I HA -0.324 3.844 4.170 -0.004 0.000 0.243 104 I C 2.367 178.585 176.117 0.167 0.000 1.085 104 I CA 1.415 62.846 61.300 0.219 0.000 1.347 104 I CB -0.596 37.556 38.000 0.252 0.000 1.044 104 I HN 0.332 nan 8.210 nan 0.000 0.408 105 L N 0.889 122.217 121.223 0.174 0.000 1.989 105 L HA -0.255 4.083 4.340 -0.004 0.000 0.211 105 L C 2.357 179.243 176.870 0.027 0.000 1.071 105 L CA 2.014 56.930 54.840 0.127 0.000 0.749 105 L CB -0.616 41.523 42.059 0.134 0.000 0.890 105 L HN 0.216 nan 8.230 nan 0.000 0.431 106 E N -1.009 119.166 120.200 -0.042 0.000 2.046 106 E HA -0.173 4.175 4.350 -0.004 0.000 0.190 106 E C 2.165 178.626 176.600 -0.231 0.000 0.982 106 E CA 0.841 57.178 56.400 -0.106 0.000 0.800 106 E CB -0.102 29.544 29.700 -0.090 0.000 0.756 106 E HN 0.255 nan 8.360 nan 0.000 0.449 107 K N 0.029 120.160 120.400 -0.448 0.000 2.103 107 K HA -0.076 4.242 4.320 -0.004 0.000 0.204 107 K C 0.971 177.121 176.600 -0.750 0.000 1.052 107 K CA 1.229 57.066 56.287 -0.749 0.000 0.945 107 K CB 0.130 31.827 32.500 -1.338 0.000 0.722 107 K HN 0.260 nan 8.250 nan 0.000 0.443 108 Y N -0.117 120.094 120.300 -0.150 0.000 2.682 108 Y HA 0.100 4.648 4.550 -0.004 0.000 0.251 108 Y C -0.160 175.717 175.900 -0.039 0.000 1.172 108 Y CA -0.705 57.344 58.100 -0.084 0.000 1.186 108 Y CB 0.624 39.066 38.460 -0.030 0.000 1.216 108 Y HN 0.076 nan 8.280 nan 0.000 0.540 109 D N 1.183 121.619 120.400 0.059 0.000 2.708 109 D HA -0.204 4.434 4.640 -0.004 0.000 0.236 109 D C 1.290 177.760 176.300 0.283 0.000 1.146 109 D CA 1.525 55.585 54.000 0.100 0.000 0.662 109 D CB -1.125 39.682 40.800 0.013 0.000 1.059 109 D HN 0.746 nan 8.370 nan 0.000 0.428 110 G N -0.423 108.538 108.800 0.268 0.000 2.168 110 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.263 110 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.263 110 G C 0.113 175.189 174.900 0.292 0.000 0.977 110 G CA 0.480 45.744 45.100 0.274 0.000 0.659 110 G HN 0.697 nan 8.290 nan 0.000 0.533 111 H N -0.387 118.772 119.070 0.148 0.000 2.527 111 H HA 0.572 5.126 4.556 -0.004 0.000 0.321 111 H C 0.986 176.350 175.328 0.061 0.000 1.087 111 H CA -0.601 55.510 56.048 0.105 0.000 1.337 111 H CB 0.846 30.642 29.762 0.056 0.000 1.440 111 H HN 0.229 nan 8.280 nan 0.000 0.490 112 L N 5.976 127.302 121.223 0.172 0.000 2.418 112 L HA 0.180 4.518 4.340 -0.004 0.000 0.274 112 L C -1.799 175.061 176.870 -0.017 0.000 1.135 112 L CA -1.737 53.164 54.840 0.101 0.000 0.870 112 L CB 0.532 42.705 42.059 0.190 0.000 1.154 112 L HN 0.490 nan 8.230 nan 0.000 0.462 113 P HA 0.296 nan 4.420 nan 0.000 0.238 113 P C -0.586 176.626 177.300 -0.146 0.000 1.794 113 P CA 0.226 63.117 63.100 -0.349 0.000 1.088 113 P CB 0.212 31.551 31.700 -0.601 0.000 1.923 114 I N 0.868 121.449 120.570 0.019 0.000 2.722 114 I HA 0.317 4.485 4.170 -0.004 0.000 0.295 114 I C -0.161 176.081 176.117 0.208 0.000 1.161 114 I CA -0.812 60.548 61.300 0.100 0.000 1.032 114 I CB 3.412 41.481 38.000 0.114 0.000 1.244 114 I HN 0.055 nan 8.210 nan 0.000 0.421 115 E N 6.533 126.827 120.200 0.157 0.000 2.176 115 E HA 0.613 4.960 4.350 -0.004 0.000 0.267 115 E C -1.529 175.177 176.600 0.178 0.000 0.893 115 E CA -0.540 55.967 56.400 0.179 0.000 0.761 115 E CB 1.512 31.282 29.700 0.117 0.000 1.133 115 E HN 0.423 nan 8.360 nan 0.000 0.409 116 I N 4.331 125.036 120.570 0.224 0.000 2.406 116 I HA 0.356 4.524 4.170 -0.004 0.000 0.290 116 I C -0.333 175.882 176.117 0.162 0.000 0.999 116 I CA -0.790 60.612 61.300 0.171 0.000 1.124 116 I CB 1.690 39.755 38.000 0.108 0.000 1.289 116 I HN 0.291 nan 8.210 nan 0.000 0.441 117 K N 5.125 125.611 120.400 0.144 0.000 2.259 117 K HA 0.899 5.217 4.320 -0.004 0.000 0.252 117 K C -0.996 175.681 176.600 0.128 0.000 0.936 117 K CA -0.734 55.627 56.287 0.124 0.000 0.810 117 K CB 2.699 35.252 32.500 0.088 0.000 1.143 117 K HN 0.697 nan 8.250 nan 0.000 0.427 118 A N 1.526 124.403 122.820 0.095 0.000 2.574 118 A HA 0.376 4.694 4.320 -0.004 0.000 0.297 118 A C -1.144 176.395 177.584 -0.075 0.000 1.062 118 A CA -0.711 51.339 52.037 0.022 0.000 0.686 118 A CB 1.532 20.614 19.000 0.137 0.000 1.285 118 A HN 0.468 nan 8.150 nan 0.000 0.403 119 V N 2.321 122.049 119.914 -0.309 0.000 2.872 119 V HA 0.307 4.425 4.120 -0.004 0.000 0.307 119 V C -2.124 173.793 176.094 -0.295 0.000 1.072 119 V CA -1.165 60.924 62.300 -0.352 0.000 1.148 119 V CB 0.909 32.509 31.823 -0.372 0.000 0.954 119 V HN 0.785 nan 8.190 nan 0.000 0.490 120 P HA 0.088 nan 4.420 nan 0.000 0.266 120 P C -0.609 176.437 177.300 -0.423 0.000 1.195 120 P CA 0.117 62.781 63.100 -0.728 0.000 0.768 120 P CB 0.282 31.357 31.700 -1.042 0.000 0.838 121 E N 1.509 121.438 120.200 -0.452 0.000 2.392 121 E HA 0.224 4.571 4.350 -0.004 0.000 0.264 121 E C 1.289 177.871 176.600 -0.030 0.000 1.024 121 E CA 0.730 57.114 56.400 -0.026 0.000 0.903 121 E CB 0.077 29.805 29.700 0.046 0.000 0.963 121 E HN 0.786 nan 8.360 nan 0.000 0.432 122 G N 2.554 111.401 108.800 0.078 0.000 2.241 122 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.244 122 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.244 122 G C 0.071 175.072 174.900 0.169 0.000 0.998 122 G CA -0.296 44.824 45.100 0.032 0.000 0.621 122 G HN 0.436 nan 8.290 nan 0.000 0.519 123 F N 1.208 121.160 119.950 0.003 0.000 2.607 123 F HA 0.432 4.957 4.527 -0.004 0.000 0.374 123 F C 1.017 176.821 175.800 0.007 0.000 1.104 123 F CA -0.294 57.713 58.000 0.011 0.000 1.296 123 F CB 1.172 40.175 39.000 0.005 0.000 1.085 123 F HN 0.015 nan 8.300 nan 0.000 0.584 124 V N 6.349 126.255 119.914 -0.012 0.000 2.347 124 V HA 0.388 4.505 4.120 -0.004 0.000 0.280 124 V C -0.039 175.990 176.094 -0.109 0.000 1.021 124 V CA -0.592 61.696 62.300 -0.019 0.000 0.847 124 V CB 1.153 32.960 31.823 -0.027 0.000 0.990 124 V HN 0.343 nan 8.190 nan 0.000 0.444 125 I N 6.244 126.738 120.570 -0.128 0.000 2.533 125 I HA 0.468 4.635 4.170 -0.004 0.000 0.290 125 I C -2.652 173.381 176.117 -0.141 0.000 1.056 125 I CA -2.521 58.565 61.300 -0.356 0.000 1.057 125 I CB 2.311 40.098 38.000 -0.355 0.000 1.240 125 I HN 0.350 nan 8.210 nan 0.000 0.423 126 P HA 0.159 nan 4.420 nan 0.000 0.268 126 P C -0.070 177.238 177.300 0.014 0.000 1.208 126 P CA -0.217 62.893 63.100 0.017 0.000 0.777 126 P CB 0.560 32.309 31.700 0.082 0.000 0.875 127 R N 1.373 121.901 120.500 0.047 0.000 2.756 127 R HA 0.291 4.628 4.340 -0.004 0.000 0.264 127 R C 1.264 177.586 176.300 0.037 0.000 1.026 127 R CA 1.353 57.483 56.100 0.049 0.000 1.121 127 R CB -0.501 29.837 30.300 0.064 0.000 0.999 127 R HN 0.863 nan 8.270 nan 0.000 0.449 128 G N 1.333 110.152 108.800 0.033 0.000 2.147 128 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.244 128 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.244 128 G C -0.536 174.379 174.900 0.026 0.000 1.005 128 G CA 0.170 45.290 45.100 0.032 0.000 0.713 128 G HN 0.665 nan 8.290 nan 0.000 0.515 129 N N -1.299 117.412 118.700 0.018 0.000 2.370 129 N HA 0.538 5.276 4.740 -0.004 0.000 0.303 129 N C 0.053 175.569 175.510 0.010 0.000 1.103 129 N CA -0.490 52.558 53.050 -0.004 0.000 0.848 129 N CB 2.590 41.053 38.487 -0.040 0.000 1.235 129 N HN 0.255 nan 8.380 nan 0.000 0.496 130 V N 3.369 123.275 119.914 -0.014 0.000 2.540 130 V HA 0.041 4.159 4.120 -0.004 0.000 0.297 130 V C 0.490 176.564 176.094 -0.034 0.000 1.024 130 V CA 0.695 63.005 62.300 0.016 0.000 1.105 130 V CB -0.211 31.578 31.823 -0.057 0.000 0.938 130 V HN 0.644 nan 8.190 nan 0.000 0.482 131 L N 6.830 128.042 121.223 -0.018 0.000 2.500 131 L HA 0.422 4.760 4.340 -0.004 0.000 0.219 131 L C 0.126 176.874 176.870 -0.203 0.000 1.057 131 L CA 0.232 54.964 54.840 -0.180 0.000 0.854 131 L CB 0.115 42.158 42.059 -0.026 0.000 1.078 131 L HN 0.767 nan 8.230 nan 0.000 0.480 132 F N -1.496 118.414 119.950 -0.066 0.000 2.703 132 F HA 0.615 5.140 4.527 -0.004 0.000 0.308 132 F C -0.785 175.025 175.800 0.016 0.000 1.126 132 F CA -1.077 56.894 58.000 -0.049 0.000 0.959 132 F CB 1.006 39.997 39.000 -0.014 0.000 1.297 132 F HN -0.180 nan 8.300 nan 0.000 0.441 133 T N 0.159 114.835 114.554 0.203 0.000 2.893 133 T HA 0.843 5.191 4.350 -0.004 0.000 0.291 133 T C -1.526 173.193 174.700 0.032 0.000 1.028 133 T CA -0.823 61.246 62.100 -0.052 0.000 0.995 133 T CB 1.658 70.377 68.868 -0.248 0.000 1.051 133 T HN 0.861 nan 8.240 nan 0.000 0.470 134 V N 2.772 122.620 119.914 -0.111 0.000 2.588 134 V HA 0.753 4.871 4.120 -0.004 0.000 0.304 134 V C -0.450 175.594 176.094 -0.084 0.000 1.042 134 V CA -0.824 61.494 62.300 0.031 0.000 0.877 134 V CB 1.427 33.406 31.823 0.260 0.000 0.996 134 V HN 1.162 nan 8.190 nan 0.000 0.425 135 E N 2.622 122.837 120.200 0.025 0.000 2.390 135 E HA 0.436 4.784 4.350 -0.004 0.000 0.277 135 E C -1.210 175.430 176.600 0.065 0.000 0.939 135 E CA -1.066 55.386 56.400 0.087 0.000 0.769 135 E CB 2.178 32.009 29.700 0.218 0.000 1.251 135 E HN 0.777 nan 8.360 nan 0.000 0.450 136 N N -0.344 118.376 118.700 0.033 0.000 2.529 136 N HA 0.141 4.879 4.740 -0.004 0.000 0.278 136 N C 0.492 176.007 175.510 0.008 0.000 1.146 136 N CA -0.180 52.848 53.050 -0.037 0.000 0.980 136 N CB 1.383 39.799 38.487 -0.119 0.000 1.124 136 N HN 0.614 nan 8.380 nan 0.000 0.458 137 T N -3.523 111.017 114.554 -0.023 0.000 3.054 137 T HA 0.088 4.436 4.350 -0.004 0.000 0.255 137 T C -0.176 174.535 174.700 0.018 0.000 1.035 137 T CA -0.228 61.874 62.100 0.004 0.000 0.941 137 T CB -0.078 68.780 68.868 -0.017 0.000 1.026 137 T HN 0.601 nan 8.240 nan 0.000 0.533 138 D N 1.258 121.666 120.400 0.012 0.000 2.505 138 D HA 0.369 5.007 4.640 -0.004 0.000 0.249 138 D C -2.216 174.126 176.300 0.070 0.000 1.082 138 D CA -2.356 51.705 54.000 0.102 0.000 0.839 138 D CB 2.762 43.701 40.800 0.232 0.000 1.317 138 D HN -0.192 nan 8.370 nan 0.000 0.497 139 P HA -0.079 nan 4.420 nan 0.000 0.219 139 P C 0.875 178.242 177.300 0.112 0.000 1.146 139 P CA 0.788 63.933 63.100 0.075 0.000 0.808 139 P CB 0.470 32.201 31.700 0.051 0.000 0.779 140 E N -1.289 118.940 120.200 0.048 0.000 2.268 140 E HA -0.078 4.270 4.350 -0.004 0.000 0.195 140 E C 0.821 177.452 176.600 0.052 0.000 0.995 140 E CA 0.794 57.190 56.400 -0.007 0.000 0.836 140 E CB -0.542 28.866 29.700 -0.486 0.000 0.763 140 E HN 0.286 nan 8.360 nan 0.000 0.491 141 C N 1.497 120.724 119.300 -0.121 0.000 2.563 141 C HA 0.135 4.592 4.460 -0.004 0.000 0.307 141 C C 1.886 176.434 174.990 -0.738 0.000 1.371 141 C CA -1.039 57.597 59.018 -0.637 0.000 1.772 141 C CB -2.174 25.257 27.740 -0.516 0.000 2.283 141 C HN 0.489 nan 8.230 nan 0.000 0.570 142 Y N 0.561 120.670 120.300 -0.319 0.000 2.228 142 Y HA -0.257 4.290 4.550 -0.004 0.000 0.285 142 Y C 2.187 177.941 175.900 -0.243 0.000 1.178 142 Y CA 1.899 59.861 58.100 -0.229 0.000 1.202 142 Y CB -0.978 37.405 38.460 -0.129 0.000 0.974 142 Y HN 0.627 nan 8.280 nan 0.000 0.527 143 W N 0.404 121.147 121.300 -0.928 0.000 2.678 143 W HA 0.074 4.732 4.660 -0.005 0.000 0.256 143 W C 1.537 177.986 176.519 -0.116 0.000 1.280 143 W CA 0.157 57.220 57.345 -0.470 0.000 1.345 143 W CB -0.970 28.164 29.460 -0.544 0.000 1.118 143 W HN 0.250 nan 8.180 nan 0.000 0.629 144 L N 1.565 122.200 121.223 -0.980 0.000 2.109 144 L HA -0.140 4.197 4.340 -0.004 0.000 0.207 144 L C 2.486 179.273 176.870 -0.138 0.000 1.086 144 L CA 1.817 56.176 54.840 -0.801 0.000 0.760 144 L CB -0.639 40.742 42.059 -1.130 0.000 0.910 144 L HN -0.104 nan 8.230 nan 0.000 0.437 145 T N -0.021 114.486 114.554 -0.077 0.000 2.635 145 T HA -0.231 4.117 4.350 -0.004 0.000 0.267 145 T C 1.449 176.311 174.700 0.271 0.000 1.040 145 T CA 2.109 64.276 62.100 0.112 0.000 1.156 145 T CB -0.275 68.664 68.868 0.119 0.000 0.863 145 T HN 0.321 nan 8.240 nan 0.000 0.430 146 N N -0.264 118.624 118.700 0.315 0.000 2.422 146 N HA 0.066 4.804 4.740 -0.004 0.000 0.181 146 N C 1.237 176.919 175.510 0.287 0.000 1.080 146 N CA -0.013 53.252 53.050 0.359 0.000 0.893 146 N CB -0.092 38.672 38.487 0.462 0.000 0.973 146 N HN 0.447 nan 8.380 nan 0.000 0.456 147 W N 1.874 123.279 121.300 0.176 0.000 2.338 147 W HA -0.116 4.543 4.660 -0.002 0.000 0.304 147 W C 1.081 177.663 176.519 0.107 0.000 1.212 147 W CA 1.149 58.610 57.345 0.193 0.000 1.264 147 W CB -0.118 29.546 29.460 0.340 0.000 1.142 147 W HN 0.079 nan 8.180 nan 0.000 0.512 148 I N -1.187 119.587 120.570 0.340 0.000 3.812 148 I HA 0.061 4.228 4.170 -0.004 0.000 0.320 148 I C 1.846 177.919 176.117 -0.073 0.000 1.276 148 I CA 0.697 62.104 61.300 0.178 0.000 1.164 148 I CB -0.653 37.449 38.000 0.170 0.000 1.009 148 I HN -0.043 nan 8.210 nan 0.000 0.431 149 E N 2.151 122.204 120.200 -0.246 0.000 2.058 149 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 149 E C 1.769 178.132 176.600 -0.396 0.000 0.997 149 E CA 2.508 58.447 56.400 -0.767 0.000 0.801 149 E CB -0.059 29.188 29.700 -0.755 0.000 0.746 149 E HN 0.572 nan 8.360 nan 0.000 0.450 150 T N 1.430 115.862 114.554 -0.203 0.000 2.652 150 T HA -0.200 4.148 4.350 -0.004 0.000 0.267 150 T C 1.951 176.626 174.700 -0.042 0.000 1.039 150 T CA 1.493 63.535 62.100 -0.098 0.000 1.153 150 T CB -0.383 68.426 68.868 -0.098 0.000 0.863 150 T HN 0.246 nan 8.240 nan 0.000 0.428 151 I N 0.520 121.061 120.570 -0.048 0.000 2.226 151 I HA -0.118 4.049 4.170 -0.004 0.000 0.245 151 I C 2.071 178.171 176.117 -0.028 0.000 1.100 151 I CA 1.342 62.614 61.300 -0.046 0.000 1.374 151 I CB -0.097 37.877 38.000 -0.044 0.000 1.057 151 I HN 0.197 nan 8.210 nan 0.000 0.413 152 L N -0.755 120.450 121.223 -0.030 0.000 2.156 152 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 152 L C 2.425 179.392 176.870 0.161 0.000 1.095 152 L CA 0.578 55.431 54.840 0.021 0.000 0.770 152 L CB -0.516 41.608 42.059 0.109 0.000 0.914 152 L HN 0.096 nan 8.230 nan 0.000 0.439 153 V N -0.276 119.752 119.914 0.189 0.000 2.594 153 V HA -0.280 3.838 4.120 -0.004 0.000 0.253 153 V C 2.330 178.706 176.094 0.469 0.000 1.069 153 V CA 1.450 64.000 62.300 0.417 0.000 1.082 153 V CB -0.550 31.460 31.823 0.312 0.000 0.680 153 V HN 0.537 nan 8.190 nan 0.000 0.469 154 Q N 0.408 120.375 119.800 0.279 0.000 2.449 154 Q HA -0.193 4.144 4.340 -0.004 0.000 0.214 154 Q C 2.285 178.266 176.000 -0.031 0.000 0.986 154 Q CA 1.557 57.463 55.803 0.173 0.000 0.893 154 Q CB -0.377 28.402 28.738 0.068 0.000 0.940 154 Q HN 0.839 nan 8.270 nan 0.000 0.477 155 S N 0.681 116.388 115.700 0.012 0.000 2.469 155 S HA -0.153 4.315 4.470 -0.004 0.000 0.238 155 S C 1.583 176.169 174.600 -0.023 0.000 0.998 155 S CA 0.597 58.726 58.200 -0.118 0.000 0.957 155 S CB -0.840 62.224 63.200 -0.227 0.000 0.764 155 S HN 0.702 nan 8.310 nan 0.000 0.514 156 W N 0.952 122.382 121.300 0.218 0.000 2.325 156 W HA -0.268 4.391 4.660 -0.002 0.000 0.299 156 W C 1.816 178.452 176.519 0.196 0.000 1.215 156 W CA 0.957 58.488 57.345 0.310 0.000 1.244 156 W CB -1.120 28.536 29.460 0.326 0.000 1.140 156 W HN 0.401 nan 8.180 nan 0.000 0.523 157 Y N 4.029 123.668 120.300 -1.102 0.000 2.130 157 Y HA -0.061 4.487 4.550 -0.004 0.000 0.287 157 Y C -0.146 175.451 175.900 -0.505 0.000 1.124 157 Y CA 1.916 59.215 58.100 -1.335 0.000 1.118 157 Y CB -1.862 35.692 38.460 -1.509 0.000 0.994 157 Y HN -0.236 nan 8.280 nan 0.000 0.497 158 P HA -0.135 nan 4.420 nan 0.000 0.221 158 P C 1.734 178.925 177.300 -0.183 0.000 1.150 158 P CA 1.730 64.587 63.100 -0.406 0.000 0.800 158 P CB -0.098 31.389 31.700 -0.354 0.000 0.787 159 I N -0.093 120.398 120.570 -0.132 0.000 2.179 159 I HA -0.220 3.947 4.170 -0.004 0.000 0.242 159 I C 2.287 178.426 176.117 0.036 0.000 1.088 159 I CA 1.864 63.176 61.300 0.021 0.000 1.357 159 I CB -1.130 36.967 38.000 0.161 0.000 1.051 159 I HN -0.008 nan 8.210 nan 0.000 0.409 160 T N 0.174 114.744 114.554 0.026 0.000 2.737 160 T HA -0.101 4.246 4.350 -0.004 0.000 0.265 160 T C 2.021 176.692 174.700 -0.049 0.000 1.038 160 T CA 1.160 63.289 62.100 0.049 0.000 1.144 160 T CB -0.324 68.695 68.868 0.250 0.000 0.866 160 T HN 0.081 nan 8.240 nan 0.000 0.434 161 V N 2.004 121.791 119.914 -0.212 0.000 2.287 161 V HA -0.217 3.900 4.120 -0.004 0.000 0.248 161 V C 2.950 179.007 176.094 -0.062 0.000 1.053 161 V CA 1.864 64.046 62.300 -0.197 0.000 1.027 161 V CB -1.304 30.272 31.823 -0.412 0.000 0.646 161 V HN 0.543 nan 8.190 nan 0.000 0.447 162 A N -0.419 122.363 122.820 -0.063 0.000 1.908 162 A HA -0.239 4.079 4.320 -0.004 0.000 0.218 162 A C 2.394 179.990 177.584 0.020 0.000 1.181 162 A CA 2.617 54.633 52.037 -0.035 0.000 0.627 162 A CB -0.983 17.984 19.000 -0.055 0.000 0.818 162 A HN 0.524 nan 8.150 nan 0.000 0.445 163 T N -0.123 114.463 114.554 0.053 0.000 2.737 163 T HA -0.132 4.216 4.350 -0.004 0.000 0.265 163 T C 1.954 176.763 174.700 0.182 0.000 1.038 163 T CA 1.619 63.787 62.100 0.114 0.000 1.144 163 T CB -0.412 68.534 68.868 0.130 0.000 0.866 163 T HN 0.663 nan 8.240 nan 0.000 0.434 164 N N 0.744 119.545 118.700 0.168 0.000 2.142 164 N HA -0.078 4.660 4.740 -0.004 0.000 0.186 164 N C 2.026 177.661 175.510 0.208 0.000 1.023 164 N CA 1.423 54.625 53.050 0.254 0.000 0.852 164 N CB -0.380 38.204 38.487 0.162 0.000 0.998 164 N HN 0.187 nan 8.380 nan 0.000 0.424 165 S N 0.003 115.813 115.700 0.183 0.000 2.359 165 S HA -0.157 4.310 4.470 -0.004 0.000 0.224 165 S C 2.018 176.792 174.600 0.290 0.000 1.035 165 S CA 1.258 59.628 58.200 0.282 0.000 1.018 165 S CB -0.367 63.039 63.200 0.344 0.000 0.876 165 S HN 0.411 nan 8.310 nan 0.000 0.448 166 R N 0.383 120.969 120.500 0.143 0.000 2.081 166 R HA -0.055 4.283 4.340 -0.004 0.000 0.235 166 R C 2.193 178.541 176.300 0.080 0.000 1.131 166 R CA 1.549 57.680 56.100 0.052 0.000 0.960 166 R CB -0.211 30.088 30.300 -0.000 0.000 0.856 166 R HN 0.348 nan 8.270 nan 0.000 0.436 167 E N 0.703 120.974 120.200 0.117 0.000 2.110 167 E HA -0.225 4.123 4.350 -0.004 0.000 0.193 167 E C 1.981 178.625 176.600 0.074 0.000 0.988 167 E CA 1.313 57.757 56.400 0.074 0.000 0.804 167 E CB -0.102 29.630 29.700 0.053 0.000 0.745 167 E HN 0.520 nan 8.360 nan 0.000 0.458 168 Q N 0.305 120.180 119.800 0.126 0.000 2.119 168 Q HA -0.122 4.215 4.340 -0.004 0.000 0.201 168 Q C 2.203 178.318 176.000 0.191 0.000 0.972 168 Q CA 1.192 57.065 55.803 0.116 0.000 0.847 168 Q CB -0.088 28.712 28.738 0.103 0.000 0.903 168 Q HN 0.107 nan 8.270 nan 0.000 0.433 169 K N 1.107 121.684 120.400 0.294 0.000 2.097 169 K HA -0.182 4.136 4.320 -0.004 0.000 0.206 169 K C 1.788 178.443 176.600 0.091 0.000 1.049 169 K CA 1.205 57.634 56.287 0.236 0.000 0.933 169 K CB 0.149 32.577 32.500 -0.121 0.000 0.717 169 K HN 0.025 nan 8.250 nan 0.000 0.442 170 K N 0.460 120.893 120.400 0.055 0.000 2.002 170 K HA -0.135 4.183 4.320 -0.004 0.000 0.209 170 K C 2.119 178.762 176.600 0.072 0.000 1.048 170 K CA 1.815 58.123 56.287 0.035 0.000 0.930 170 K CB -0.211 32.299 32.500 0.016 0.000 0.714 170 K HN 0.141 nan 8.250 nan 0.000 0.438 171 I N 1.302 121.925 120.570 0.089 0.000 2.127 171 I HA -0.337 3.831 4.170 -0.004 0.000 0.241 171 I C 2.273 178.515 176.117 0.208 0.000 1.075 171 I CA 1.370 62.758 61.300 0.146 0.000 1.334 171 I CB -0.372 37.660 38.000 0.054 0.000 1.040 171 I HN 0.127 nan 8.210 nan 0.000 0.405 172 L N 0.454 121.765 121.223 0.146 0.000 2.012 172 L HA -0.259 4.078 4.340 -0.004 0.000 0.210 172 L C 2.857 179.834 176.870 0.178 0.000 1.073 172 L CA 1.545 56.491 54.840 0.178 0.000 0.748 172 L CB -0.796 41.395 42.059 0.220 0.000 0.891 172 L HN 0.285 nan 8.230 nan 0.000 0.431 173 A N -0.125 122.770 122.820 0.125 0.000 1.902 173 A HA -0.270 4.048 4.320 -0.004 0.000 0.217 173 A C 2.408 180.025 177.584 0.054 0.000 1.181 173 A CA 2.055 54.135 52.037 0.070 0.000 0.623 173 A CB -0.514 18.500 19.000 0.022 0.000 0.818 173 A HN 0.349 nan 8.150 nan 0.000 0.443 174 K N -1.599 118.837 120.400 0.059 0.000 2.009 174 K HA -0.211 4.107 4.320 -0.004 0.000 0.210 174 K C 1.792 178.325 176.600 -0.111 0.000 1.049 174 K CA 2.078 58.339 56.287 -0.043 0.000 0.929 174 K CB -0.346 32.115 32.500 -0.065 0.000 0.714 174 K HN 0.553 nan 8.250 nan 0.000 0.440 175 Y N 0.127 120.423 120.300 -0.007 0.000 2.395 175 Y HA -0.086 4.462 4.550 -0.004 0.000 0.293 175 Y C 1.916 177.788 175.900 -0.046 0.000 1.123 175 Y CA 0.353 58.438 58.100 -0.025 0.000 1.227 175 Y CB -0.011 38.450 38.460 0.003 0.000 1.012 175 Y HN 0.096 nan 8.280 nan 0.000 0.552 176 L N -0.645 120.655 121.223 0.129 0.000 2.072 176 L HA -0.136 4.201 4.340 -0.004 0.000 0.205 176 L C 2.128 179.000 176.870 0.002 0.000 1.079 176 L CA 1.341 56.220 54.840 0.066 0.000 0.752 176 L CB -0.879 41.233 42.059 0.089 0.000 0.906 176 L HN 0.204 nan 8.230 nan 0.000 0.436 177 L N -0.276 120.942 121.223 -0.008 0.000 1.994 177 L HA -0.226 4.112 4.340 -0.004 0.000 0.208 177 L C 2.457 179.288 176.870 -0.064 0.000 1.071 177 L CA 1.851 56.672 54.840 -0.032 0.000 0.745 177 L CB -0.639 41.399 42.059 -0.035 0.000 0.892 177 L HN 0.356 nan 8.230 nan 0.000 0.431 178 E N -1.338 118.797 120.200 -0.108 0.000 2.097 178 E HA -0.247 4.100 4.350 -0.004 0.000 0.196 178 E C 1.848 178.323 176.600 -0.209 0.000 1.000 178 E CA 1.973 58.288 56.400 -0.142 0.000 0.804 178 E CB -0.102 29.469 29.700 -0.216 0.000 0.740 178 E HN 0.723 nan 8.360 nan 0.000 0.454 179 T N -2.952 111.414 114.554 -0.315 0.000 3.065 179 T HA 0.063 4.410 4.350 -0.004 0.000 0.252 179 T C 1.650 176.204 174.700 -0.243 0.000 1.099 179 T CA 0.754 62.458 62.100 -0.659 0.000 1.063 179 T CB 0.428 68.852 68.868 -0.741 0.000 0.948 179 T HN 0.115 nan 8.240 nan 0.000 0.506 180 S N -0.573 115.074 115.700 -0.089 0.000 2.651 180 S HA 0.501 4.969 4.470 -0.004 0.000 0.259 180 S C 1.840 176.445 174.600 0.009 0.000 1.073 180 S CA 0.669 58.864 58.200 -0.008 0.000 1.090 180 S CB -0.018 63.184 63.200 0.003 0.000 1.042 180 S HN 1.215 nan 8.310 nan 0.000 0.581 181 G N 1.875 110.673 108.800 -0.003 0.000 2.179 181 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.260 181 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.260 181 G C -0.156 174.746 174.900 0.002 0.000 0.977 181 G CA 0.535 45.637 45.100 0.004 0.000 0.641 181 G HN 1.218 nan 8.290 nan 0.000 0.533 182 N N -2.603 116.099 118.700 0.003 0.000 3.277 182 N HA 0.636 5.374 4.740 -0.004 0.000 0.278 182 N C -0.180 175.337 175.510 0.013 0.000 1.544 182 N CA -1.032 52.022 53.050 0.006 0.000 0.869 182 N CB 0.126 38.619 38.487 0.009 0.000 1.584 182 N HN 0.026 nan 8.380 nan 0.000 0.564 183 L N -0.041 121.191 121.223 0.015 0.000 3.014 183 L HA 0.435 4.773 4.340 -0.004 0.000 0.263 183 L C -0.796 176.097 176.870 0.039 0.000 1.207 183 L CA -0.320 54.535 54.840 0.024 0.000 1.017 183 L CB -1.234 40.830 42.059 0.007 0.000 1.360 183 L HN 0.585 nan 8.230 nan 0.000 0.560 184 D N 0.754 121.177 120.400 0.038 0.000 2.533 184 D HA 0.367 5.004 4.640 -0.004 0.000 0.236 184 D C 1.512 177.859 176.300 0.079 0.000 1.137 184 D CA 1.464 55.494 54.000 0.049 0.000 0.867 184 D CB 0.755 41.575 40.800 0.034 0.000 1.170 184 D HN 0.352 nan 8.370 nan 0.000 0.474 185 G N 1.637 110.509 108.800 0.120 0.000 2.234 185 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.260 185 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.260 185 G C 1.109 176.146 174.900 0.228 0.000 0.987 185 G CA 0.488 45.702 45.100 0.191 0.000 0.625 185 G HN 0.522 nan 8.290 nan 0.000 0.532 186 L N 1.823 123.137 121.223 0.153 0.000 2.051 186 L HA -0.080 4.257 4.340 -0.004 0.000 0.214 186 L C 2.668 179.654 176.870 0.193 0.000 1.076 186 L CA 3.237 58.170 54.840 0.154 0.000 0.758 186 L CB -0.336 41.760 42.059 0.061 0.000 0.890 186 L HN 0.622 nan 8.230 nan 0.000 0.433 187 E N -1.966 118.266 120.200 0.055 0.000 2.511 187 E HA -0.213 4.134 4.350 -0.004 0.000 0.196 187 E C 0.892 177.436 176.600 -0.094 0.000 1.066 187 E CA 0.893 57.231 56.400 -0.103 0.000 0.871 187 E CB -0.483 29.036 29.700 -0.302 0.000 0.863 187 E HN 0.700 nan 8.360 nan 0.000 0.520 188 Y N 0.224 120.686 120.300 0.269 0.000 2.531 188 Y HA 0.283 4.831 4.550 -0.004 0.000 0.249 188 Y C 1.735 177.765 175.900 0.216 0.000 1.168 188 Y CA -0.426 57.812 58.100 0.230 0.000 1.226 188 Y CB 0.792 39.339 38.460 0.145 0.000 1.177 188 Y HN -0.135 nan 8.280 nan 0.000 0.527 189 K N 0.398 121.013 120.400 0.359 0.000 2.365 189 K HA 0.168 4.485 4.320 -0.004 0.000 0.197 189 K C 0.016 176.726 176.600 0.184 0.000 1.042 189 K CA 0.556 57.013 56.287 0.283 0.000 0.987 189 K CB 0.625 33.328 32.500 0.338 0.000 0.779 189 K HN 0.210 nan 8.250 nan 0.000 0.484 190 L N 1.055 122.205 121.223 -0.121 0.000 2.446 190 L HA 0.252 4.590 4.340 -0.004 0.000 0.268 190 L C -1.550 175.197 176.870 -0.206 0.000 0.975 190 L CA -0.585 54.073 54.840 -0.303 0.000 0.848 190 L CB 1.505 43.044 42.059 -0.866 0.000 1.225 190 L HN 0.085 nan 8.230 nan 0.000 0.410 191 H N 2.527 121.536 119.070 -0.103 0.000 2.469 191 H HA 0.251 4.804 4.556 -0.004 0.000 0.342 191 H C -0.775 174.338 175.328 -0.358 0.000 1.115 191 H CA -0.500 55.455 56.048 -0.155 0.000 1.204 191 H CB 1.776 31.466 29.762 -0.120 0.000 1.492 191 H HN 0.546 nan 8.280 nan 0.000 0.499 192 D N 4.113 124.203 120.400 -0.517 0.000 2.336 192 D HA 0.010 4.647 4.640 -0.004 0.000 0.249 192 D C -0.747 175.331 176.300 -0.370 0.000 1.213 192 D CA 0.056 53.789 54.000 -0.445 0.000 0.870 192 D CB 0.018 40.577 40.800 -0.403 0.000 1.076 192 D HN 0.444 nan 8.370 nan 0.000 0.483 193 F N 1.746 121.730 119.950 0.057 0.000 2.791 193 F HA 0.343 4.867 4.527 -0.005 0.000 0.308 193 F C 1.922 177.766 175.800 0.073 0.000 1.138 193 F CA -0.619 57.437 58.000 0.094 0.000 1.294 193 F CB 1.073 40.116 39.000 0.071 0.000 0.975 193 F HN 0.536 nan 8.300 nan 0.000 0.512 194 G N -1.123 107.766 108.800 0.148 0.000 2.920 194 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.208 194 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.208 194 G C 1.406 176.415 174.900 0.182 0.000 1.159 194 G CA 0.148 45.325 45.100 0.129 0.000 0.784 194 G HN 0.276 nan 8.290 nan 0.000 0.535 195 Y N 2.637 122.976 120.300 0.065 0.000 2.081 195 Y HA -0.262 4.285 4.550 -0.005 0.000 0.280 195 Y C 2.799 178.728 175.900 0.049 0.000 1.163 195 Y CA 1.876 60.007 58.100 0.051 0.000 1.135 195 Y CB -0.198 38.296 38.460 0.055 0.000 0.970 195 Y HN 0.425 nan 8.280 nan 0.000 0.498 196 R N -0.843 119.789 120.500 0.220 0.000 2.236 196 R HA 0.072 4.410 4.340 -0.004 0.000 0.208 196 R C 1.917 178.275 176.300 0.096 0.000 1.036 196 R CA 1.228 57.385 56.100 0.095 0.000 1.001 196 R CB -0.783 29.544 30.300 0.045 0.000 0.896 196 R HN 0.331 nan 8.270 nan 0.000 0.464 197 G N 1.628 110.499 108.800 0.118 0.000 3.088 197 G HA2 0.181 4.138 3.960 -0.004 0.000 0.217 197 G HA3 0.181 4.138 3.960 -0.004 0.000 0.217 197 G C 0.542 175.494 174.900 0.087 0.000 1.159 197 G CA 0.237 45.391 45.100 0.091 0.000 0.760 197 G HN 0.196 nan 8.290 nan 0.000 0.550 198 V N -1.606 118.369 119.914 0.101 0.000 3.234 198 V HA 0.615 4.733 4.120 -0.004 0.000 0.317 198 V C 1.356 177.481 176.094 0.052 0.000 1.081 198 V CA 0.266 62.610 62.300 0.074 0.000 1.037 198 V CB 1.304 33.171 31.823 0.074 0.000 1.148 198 V HN 0.110 nan 8.190 nan 0.000 0.453 199 S N -0.346 115.362 115.700 0.014 0.000 2.528 199 S HA 0.252 4.719 4.470 -0.004 0.000 0.219 199 S C 0.729 175.338 174.600 0.014 0.000 0.985 199 S CA 0.361 58.565 58.200 0.007 0.000 0.914 199 S CB -0.665 62.525 63.200 -0.016 0.000 0.776 199 S HN 1.826 nan 8.310 nan 0.000 0.526 200 S N -1.004 114.711 115.700 0.024 0.000 2.615 200 S HA 0.370 4.837 4.470 -0.004 0.000 0.268 200 S C 0.002 174.652 174.600 0.084 0.000 1.146 200 S CA -0.835 57.391 58.200 0.044 0.000 0.818 200 S CB 0.835 64.048 63.200 0.021 0.000 1.111 200 S HN -0.107 nan 8.310 nan 0.000 0.465 201 Q N 1.095 120.961 119.800 0.109 0.000 2.096 201 Q HA -0.146 4.192 4.340 -0.004 0.000 0.204 201 Q C 1.796 177.841 176.000 0.076 0.000 0.982 201 Q CA 2.247 58.142 55.803 0.154 0.000 0.850 201 Q CB -0.508 28.316 28.738 0.142 0.000 0.901 201 Q HN 0.920 nan 8.270 nan 0.000 0.422 202 E N -0.272 119.961 120.200 0.055 0.000 2.072 202 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 202 E C 1.700 178.291 176.600 -0.015 0.000 0.985 202 E CA 1.330 57.753 56.400 0.039 0.000 0.801 202 E CB 0.233 29.980 29.700 0.080 0.000 0.750 202 E HN 0.263 nan 8.360 nan 0.000 0.452 203 T N 0.695 115.227 114.554 -0.037 0.000 2.746 203 T HA -0.153 4.195 4.350 -0.004 0.000 0.267 203 T C 1.807 176.498 174.700 -0.015 0.000 1.039 203 T CA 1.214 63.262 62.100 -0.086 0.000 1.142 203 T CB -0.286 68.467 68.868 -0.192 0.000 0.866 203 T HN 0.330 nan 8.240 nan 0.000 0.444 204 A N 1.473 124.275 122.820 -0.029 0.000 1.865 204 A HA 0.018 4.335 4.320 -0.004 0.000 0.217 204 A C 2.640 180.104 177.584 -0.200 0.000 1.191 204 A CA 2.079 54.043 52.037 -0.121 0.000 0.623 204 A CB -1.471 17.402 19.000 -0.212 0.000 0.826 204 A HN 0.515 nan 8.150 nan 0.000 0.444 205 G N -0.218 108.471 108.800 -0.185 0.000 2.446 205 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.217 205 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.217 205 G C 1.540 176.332 174.900 -0.180 0.000 1.168 205 G CA 1.203 46.194 45.100 -0.183 0.000 0.771 205 G HN 0.490 nan 8.290 nan 0.000 0.551 206 I N 1.127 121.590 120.570 -0.180 0.000 2.202 206 I HA -0.034 4.133 4.170 -0.004 0.000 0.242 206 I C 3.073 179.137 176.117 -0.087 0.000 1.091 206 I CA 1.084 62.248 61.300 -0.226 0.000 1.368 206 I CB -0.413 37.460 38.000 -0.210 0.000 1.058 206 I HN 0.235 nan 8.210 nan 0.000 0.410 207 G N 0.289 109.107 108.800 0.030 0.000 2.402 207 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.216 207 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.216 207 G C 1.864 176.720 174.900 -0.072 0.000 1.162 207 G CA 0.735 45.804 45.100 -0.052 0.000 0.777 207 G HN 0.472 nan 8.290 nan 0.000 0.539 208 A N 1.357 124.125 122.820 -0.088 0.000 1.933 208 A HA -0.044 4.273 4.320 -0.004 0.000 0.218 208 A C 2.740 180.266 177.584 -0.096 0.000 1.175 208 A CA 2.574 54.548 52.037 -0.105 0.000 0.628 208 A CB -0.726 18.163 19.000 -0.186 0.000 0.814 208 A HN 0.745 nan 8.150 nan 0.000 0.444 209 S N 0.010 115.642 115.700 -0.113 0.000 2.402 209 S HA 0.085 4.553 4.470 -0.004 0.000 0.229 209 S C 2.046 176.603 174.600 -0.073 0.000 1.021 209 S CA 1.256 59.379 58.200 -0.129 0.000 0.974 209 S CB -0.553 62.592 63.200 -0.091 0.000 0.800 209 S HN 0.860 nan 8.310 nan 0.000 0.484 210 A N 1.452 124.261 122.820 -0.020 0.000 1.929 210 A HA -0.036 4.281 4.320 -0.004 0.000 0.216 210 A C 2.077 179.585 177.584 -0.125 0.000 1.176 210 A CA 1.649 53.618 52.037 -0.113 0.000 0.628 210 A CB -1.289 17.698 19.000 -0.023 0.000 0.816 210 A HN 0.748 nan 8.150 nan 0.000 0.444 211 H N 0.086 119.081 119.070 -0.125 0.000 2.387 211 H HA 0.037 4.591 4.556 -0.004 0.000 0.299 211 H C 1.491 176.809 175.328 -0.018 0.000 1.090 211 H CA 1.701 57.714 56.048 -0.059 0.000 1.332 211 H CB -0.263 29.450 29.762 -0.082 0.000 1.386 211 H HN 0.364 nan 8.280 nan 0.000 0.516 212 L N -0.297 120.849 121.223 -0.128 0.000 2.551 212 L HA -0.056 4.281 4.340 -0.004 0.000 0.228 212 L C 2.083 178.924 176.870 -0.047 0.000 1.153 212 L CA 0.112 54.888 54.840 -0.107 0.000 0.851 212 L CB -0.049 41.972 42.059 -0.063 0.000 0.959 212 L HN 0.202 nan 8.230 nan 0.000 0.451 213 V N 0.345 120.132 119.914 -0.210 0.000 2.469 213 V HA -0.255 3.862 4.120 -0.004 0.000 0.251 213 V C 1.868 177.706 176.094 -0.426 0.000 1.064 213 V CA 1.723 63.706 62.300 -0.529 0.000 1.066 213 V CB -0.437 30.986 31.823 -0.667 0.000 0.667 213 V HN 0.609 nan 8.190 nan 0.000 0.461 214 N N -2.200 116.270 118.700 -0.383 0.000 2.460 214 N HA 0.202 4.939 4.740 -0.004 0.000 0.193 214 N C 0.189 175.221 175.510 -0.796 0.000 1.080 214 N CA 0.358 53.089 53.050 -0.532 0.000 0.869 214 N CB 0.768 38.990 38.487 -0.441 0.000 1.201 214 N HN 0.406 nan 8.380 nan 0.000 0.457 215 F N 0.284 119.948 119.950 -0.476 0.000 2.654 215 F HA 0.431 4.955 4.527 -0.004 0.000 0.334 215 F C 1.318 176.875 175.800 -0.406 0.000 1.078 215 F CA -0.797 56.929 58.000 -0.457 0.000 0.986 215 F CB 1.902 40.565 39.000 -0.561 0.000 1.362 215 F HN -0.434 nan 8.300 nan 0.000 0.498 216 K N -0.103 120.189 120.400 -0.180 0.000 2.360 216 K HA 0.253 4.571 4.320 -0.004 0.000 0.196 216 K C 0.374 176.921 176.600 -0.088 0.000 1.049 216 K CA 0.030 56.203 56.287 -0.189 0.000 1.049 216 K CB 0.900 33.192 32.500 -0.346 0.000 0.881 216 K HN 0.678 nan 8.250 nan 0.000 0.542 217 G N 0.753 109.481 108.800 -0.120 0.000 2.335 217 G HA2 0.334 4.292 3.960 -0.004 0.000 0.314 217 G HA3 0.334 4.292 3.960 -0.004 0.000 0.314 217 G C -1.012 173.375 174.900 -0.855 0.000 1.129 217 G CA -0.036 44.862 45.100 -0.335 0.000 0.912 217 G HN -0.086 nan 8.290 nan 0.000 0.443 218 T N 0.934 114.980 114.554 -0.846 0.000 3.041 218 T HA 0.314 4.661 4.350 -0.004 0.000 0.321 218 T C -0.627 173.931 174.700 -0.237 0.000 1.184 218 T CA -0.529 61.212 62.100 -0.599 0.000 1.050 218 T CB 1.778 70.472 68.868 -0.290 0.000 1.159 218 T HN 0.257 nan 8.240 nan 0.000 0.469 219 D N 2.016 122.330 120.400 -0.144 0.000 2.328 219 D HA 0.215 4.852 4.640 -0.004 0.000 0.221 219 D C 0.135 176.483 176.300 0.079 0.000 1.072 219 D CA 0.400 54.433 54.000 0.055 0.000 0.850 219 D CB 0.503 41.388 40.800 0.142 0.000 0.922 219 D HN 0.446 nan 8.370 nan 0.000 0.516 220 T N 0.449 114.964 114.554 -0.066 0.000 2.929 220 T HA 0.148 4.495 4.350 -0.004 0.000 0.331 220 T C 1.694 176.261 174.700 -0.222 0.000 1.120 220 T CA -0.413 61.564 62.100 -0.206 0.000 0.973 220 T CB 1.545 70.171 68.868 -0.405 0.000 1.036 220 T HN -0.204 nan 8.240 nan 0.000 0.502 221 V N 1.953 121.814 119.914 -0.088 0.000 2.453 221 V HA -0.221 3.897 4.120 -0.004 0.000 0.252 221 V C 2.767 178.798 176.094 -0.105 0.000 1.068 221 V CA 2.118 64.390 62.300 -0.047 0.000 1.070 221 V CB -1.140 30.727 31.823 0.072 0.000 0.664 221 V HN 0.907 nan 8.190 nan 0.000 0.461 222 A N 0.915 123.629 122.820 -0.178 0.000 1.969 222 A HA 0.002 4.320 4.320 -0.004 0.000 0.218 222 A C 2.427 179.919 177.584 -0.153 0.000 1.169 222 A CA 1.646 53.596 52.037 -0.144 0.000 0.635 222 A CB -1.144 17.744 19.000 -0.186 0.000 0.810 222 A HN 0.532 nan 8.150 nan 0.000 0.445 223 G N 0.308 108.982 108.800 -0.210 0.000 2.476 223 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.218 223 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.218 223 G C 1.384 176.164 174.900 -0.200 0.000 1.164 223 G CA 1.189 46.170 45.100 -0.199 0.000 0.768 223 G HN 0.355 nan 8.290 nan 0.000 0.560 224 L N 1.118 122.224 121.223 -0.194 0.000 2.012 224 L HA -0.065 4.272 4.340 -0.004 0.000 0.210 224 L C 3.324 180.106 176.870 -0.146 0.000 1.073 224 L CA 1.965 56.684 54.840 -0.202 0.000 0.748 224 L CB -1.704 40.250 42.059 -0.175 0.000 0.891 224 L HN 0.350 nan 8.230 nan 0.000 0.431 225 A N -0.141 122.623 122.820 -0.094 0.000 1.933 225 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 225 A C 2.431 180.008 177.584 -0.011 0.000 1.175 225 A CA 1.439 53.445 52.037 -0.052 0.000 0.628 225 A CB -0.642 18.341 19.000 -0.028 0.000 0.814 225 A HN 0.402 nan 8.150 nan 0.000 0.444 226 L N -0.524 120.711 121.223 0.021 0.000 2.017 226 L HA -0.141 4.196 4.340 -0.004 0.000 0.208 226 L C 2.377 179.371 176.870 0.207 0.000 1.073 226 L CA 1.594 56.542 54.840 0.180 0.000 0.745 226 L CB -0.265 41.834 42.059 0.067 0.000 0.894 226 L HN 0.419 nan 8.230 nan 0.000 0.432 227 I N 0.087 120.652 120.570 -0.007 0.000 2.163 227 I HA -0.370 3.798 4.170 -0.004 0.000 0.243 227 I C 2.623 178.748 176.117 0.013 0.000 1.085 227 I CA 1.666 62.915 61.300 -0.085 0.000 1.347 227 I CB -0.309 37.328 38.000 -0.605 0.000 1.044 227 I HN 0.270 nan 8.210 nan 0.000 0.408 228 K N 1.166 121.531 120.400 -0.058 0.000 2.032 228 K HA -0.268 4.050 4.320 -0.004 0.000 0.209 228 K C 2.218 178.773 176.600 -0.076 0.000 1.048 228 K CA 1.780 58.035 56.287 -0.054 0.000 0.927 228 K CB -0.061 32.396 32.500 -0.072 0.000 0.712 228 K HN 0.111 nan 8.250 nan 0.000 0.441 229 K N -1.003 119.315 120.400 -0.137 0.000 2.103 229 K HA -0.123 4.194 4.320 -0.004 0.000 0.204 229 K C 1.307 177.604 176.600 -0.504 0.000 1.052 229 K CA 1.373 57.436 56.287 -0.372 0.000 0.945 229 K CB 0.073 32.224 32.500 -0.581 0.000 0.722 229 K HN 0.222 nan 8.250 nan 0.000 0.443 230 Y N -2.154 118.121 120.300 -0.040 0.000 2.462 230 Y HA 0.120 4.668 4.550 -0.003 0.000 0.253 230 Y C 0.883 176.551 175.900 -0.386 0.000 1.095 230 Y CA 0.006 57.983 58.100 -0.205 0.000 1.283 230 Y CB 0.619 38.971 38.460 -0.180 0.000 1.138 230 Y HN 0.015 nan 8.280 nan 0.000 0.522 231 Y N -0.989 119.416 120.300 0.175 0.000 2.921 231 Y HA 0.522 5.069 4.550 -0.004 0.000 0.246 231 Y C 1.143 177.127 175.900 0.139 0.000 1.030 231 Y CA 0.179 58.405 58.100 0.210 0.000 1.338 231 Y CB 0.477 39.152 38.460 0.358 0.000 1.493 231 Y HN -0.159 nan 8.280 nan 0.000 0.452 232 G N 1.049 109.998 108.800 0.248 0.000 2.895 232 G HA2 0.160 4.118 3.960 -0.004 0.000 0.686 232 G HA3 0.160 4.118 3.960 -0.004 0.000 0.686 232 G C -0.523 174.482 174.900 0.175 0.000 1.108 232 G CA -0.393 44.790 45.100 0.139 0.000 0.761 232 G HN 0.494 nan 8.290 nan 0.000 0.611 233 T N -1.195 113.422 114.554 0.105 0.000 2.901 233 T HA 0.718 5.066 4.350 -0.004 0.000 0.293 233 T C 1.258 176.001 174.700 0.071 0.000 1.084 233 T CA 0.073 62.239 62.100 0.111 0.000 1.008 233 T CB 2.176 71.102 68.868 0.097 0.000 1.170 233 T HN 1.078 nan 8.240 nan 0.000 0.509 234 K N 0.511 120.954 120.400 0.072 0.000 2.148 234 K HA -0.035 4.282 4.320 -0.004 0.000 0.204 234 K C -0.180 176.452 176.600 0.053 0.000 1.050 234 K CA 1.032 57.352 56.287 0.056 0.000 0.942 234 K CB -0.328 32.205 32.500 0.054 0.000 0.724 234 K HN 0.711 nan 8.250 nan 0.000 0.446 235 D N 0.857 121.294 120.400 0.062 0.000 2.358 235 D HA 0.049 4.686 4.640 -0.004 0.000 0.244 235 D C -1.740 174.585 176.300 0.043 0.000 1.163 235 D CA -1.465 52.577 54.000 0.070 0.000 0.945 235 D CB 1.001 41.864 40.800 0.106 0.000 1.152 235 D HN -0.034 nan 8.370 nan 0.000 0.451 236 P HA -0.041 nan 4.420 nan 0.000 0.218 236 P C -0.404 176.888 177.300 -0.013 0.000 1.149 236 P CA 0.782 63.896 63.100 0.025 0.000 0.817 236 P CB 0.215 31.942 31.700 0.046 0.000 0.785 237 V N -6.346 113.549 119.914 -0.032 0.000 2.971 237 V HA 0.512 4.629 4.120 -0.004 0.000 0.309 237 V C -2.478 173.468 176.094 -0.246 0.000 1.130 237 V CA -1.996 60.207 62.300 -0.162 0.000 0.964 237 V CB 2.046 33.726 31.823 -0.239 0.000 1.029 237 V HN -0.269 nan 8.190 nan 0.000 0.427 238 P HA 0.300 nan 4.420 nan 0.000 0.245 238 P C 0.585 177.611 177.300 -0.457 0.000 1.203 238 P CA 0.790 63.731 63.100 -0.265 0.000 0.792 238 P CB 0.566 32.138 31.700 -0.215 0.000 0.997 239 G N -0.915 107.486 108.800 -0.665 0.000 2.524 239 G HA2 0.644 4.602 3.960 -0.004 0.000 0.310 239 G HA3 0.644 4.602 3.960 -0.004 0.000 0.310 239 G C -1.906 172.547 174.900 -0.745 0.000 1.279 239 G CA -0.422 44.320 45.100 -0.597 0.000 0.974 239 G HN -0.068 nan 8.290 nan 0.000 0.484 240 Y N -0.431 119.889 120.300 0.034 0.000 2.588 240 Y HA 0.737 5.285 4.550 -0.004 0.000 0.343 240 Y C 0.269 176.276 175.900 0.178 0.000 1.065 240 Y CA -0.841 57.328 58.100 0.115 0.000 1.038 240 Y CB 2.919 41.505 38.460 0.210 0.000 1.297 240 Y HN 0.728 nan 8.280 nan 0.000 0.467 241 S N 0.987 116.892 115.700 0.341 0.000 2.570 241 S HA 0.827 5.295 4.470 -0.004 0.000 0.270 241 S C -1.806 172.869 174.600 0.125 0.000 1.149 241 S CA -0.560 57.797 58.200 0.262 0.000 0.837 241 S CB 1.333 64.653 63.200 0.199 0.000 1.124 241 S HN 0.989 nan 8.310 nan 0.000 0.465 242 V N 0.676 120.613 119.914 0.038 0.000 3.040 242 V HA 0.858 4.976 4.120 -0.004 0.000 0.312 242 V C -2.947 173.062 176.094 -0.141 0.000 1.115 242 V CA -2.398 59.869 62.300 -0.056 0.000 0.998 242 V CB 0.807 32.581 31.823 -0.083 0.000 1.042 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 P HA 0.587 nan 4.420 nan 0.000 0.268 243 P C -0.605 176.458 177.300 -0.395 0.000 1.205 243 P CA 0.342 63.133 63.100 -0.515 0.000 0.771 243 P CB 0.805 31.762 31.700 -1.240 0.000 0.858 244 A N 1.920 124.559 122.820 -0.302 0.000 2.517 244 A HA 0.693 5.010 4.320 -0.004 0.000 0.297 244 A C -0.637 176.860 177.584 -0.145 0.000 1.050 244 A CA -0.587 51.324 52.037 -0.211 0.000 0.694 244 A CB 1.365 20.257 19.000 -0.180 0.000 1.277 244 A HN 0.557 nan 8.150 nan 0.000 0.400 245 A N 1.348 124.100 122.820 -0.113 0.000 2.332 245 A HA 0.632 4.949 4.320 -0.004 0.000 0.258 245 A C 0.315 177.830 177.584 -0.115 0.000 1.087 245 A CA 0.328 52.335 52.037 -0.050 0.000 0.802 245 A CB 0.078 19.076 19.000 -0.004 0.000 1.042 245 A HN 1.032 nan 8.150 nan 0.000 0.489 246 E N -0.195 119.960 120.200 -0.074 0.000 2.355 246 E HA 0.449 4.796 4.350 -0.004 0.000 0.261 246 E C -0.062 176.475 176.600 -0.105 0.000 0.943 246 E CA -0.723 55.592 56.400 -0.142 0.000 0.806 246 E CB 0.563 30.226 29.700 -0.062 0.000 1.286 246 E HN 0.664 nan 8.360 nan 0.000 0.424 247 H N 0.084 119.151 119.070 -0.005 0.000 2.352 247 H HA -0.178 4.376 4.556 -0.004 0.000 0.299 247 H C 2.295 177.648 175.328 0.040 0.000 1.097 247 H CA 2.573 58.619 56.048 -0.003 0.000 1.311 247 H CB 0.119 29.858 29.762 -0.039 0.000 1.377 247 H HN 0.627 nan 8.280 nan 0.000 0.504 248 S N 0.032 115.823 115.700 0.152 0.000 2.382 248 S HA -0.199 4.269 4.470 -0.004 0.000 0.228 248 S C 2.241 176.937 174.600 0.159 0.000 1.027 248 S CA 1.570 59.847 58.200 0.128 0.000 0.991 248 S CB -0.700 62.553 63.200 0.088 0.000 0.823 248 S HN 0.623 nan 8.310 nan 0.000 0.469 249 T N -0.580 114.078 114.554 0.173 0.000 3.067 249 T HA 0.226 4.574 4.350 -0.004 0.000 0.261 249 T C 1.705 176.647 174.700 0.403 0.000 1.110 249 T CA 0.370 62.626 62.100 0.261 0.000 1.113 249 T CB -0.342 68.668 68.868 0.236 0.000 0.917 249 T HN 0.319 nan 8.240 nan 0.000 0.499 250 I N 3.002 123.753 120.570 0.303 0.000 2.296 250 I HA -0.010 4.158 4.170 -0.004 0.000 0.242 250 I C 2.977 179.321 176.117 0.378 0.000 1.087 250 I CA 1.780 63.267 61.300 0.311 0.000 1.393 250 I CB -1.789 36.348 38.000 0.230 0.000 1.093 250 I HN 0.474 nan 8.210 nan 0.000 0.421 251 T N -0.154 114.565 114.554 0.276 0.000 2.995 251 T HA 0.050 4.397 4.350 -0.004 0.000 0.269 251 T C 1.979 176.841 174.700 0.270 0.000 1.091 251 T CA 0.884 63.150 62.100 0.277 0.000 1.128 251 T CB -0.443 68.530 68.868 0.175 0.000 0.891 251 T HN 0.241 nan 8.240 nan 0.000 0.492 252 A N 0.691 123.652 122.820 0.235 0.000 2.076 252 A HA -0.010 4.307 4.320 -0.004 0.000 0.220 252 A C 1.842 179.438 177.584 0.021 0.000 1.160 252 A CA 1.050 53.139 52.037 0.087 0.000 0.653 252 A CB -1.262 17.731 19.000 -0.011 0.000 0.801 252 A HN 0.762 nan 8.150 nan 0.000 0.455 253 W N -0.655 120.679 121.300 0.056 0.000 2.699 253 W HA 0.362 5.019 4.660 -0.004 0.000 0.249 253 W C 1.350 177.915 176.519 0.076 0.000 1.280 253 W CA 1.179 58.543 57.345 0.032 0.000 1.345 253 W CB -0.447 29.046 29.460 0.055 0.000 1.128 253 W HN 0.661 nan 8.180 nan 0.000 0.642 254 G N 0.289 109.263 108.800 0.290 0.000 2.692 254 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.686 254 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.686 254 G C 0.489 175.502 174.900 0.190 0.000 1.243 254 G CA -0.151 45.088 45.100 0.232 0.000 0.782 254 G HN 0.150 nan 8.290 nan 0.000 0.625 255 K N -0.252 120.137 120.400 -0.019 0.000 2.147 255 K HA -0.108 4.210 4.320 -0.004 0.000 0.205 255 K C 1.402 177.769 176.600 -0.389 0.000 1.049 255 K CA 1.867 57.890 56.287 -0.440 0.000 0.936 255 K CB -0.063 32.006 32.500 -0.718 0.000 0.722 255 K HN 0.478 nan 8.250 nan 0.000 0.446 256 D N -0.312 119.918 120.400 -0.283 0.000 2.349 256 D HA -0.035 4.603 4.640 -0.004 0.000 0.224 256 D C 0.111 176.050 176.300 -0.601 0.000 1.029 256 D CA 0.757 54.494 54.000 -0.438 0.000 0.879 256 D CB 0.153 40.667 40.800 -0.477 0.000 0.906 256 D HN 0.415 nan 8.370 nan 0.000 0.528 257 H N -0.549 118.486 119.070 -0.057 0.000 2.475 257 H HA 0.169 4.723 4.556 -0.004 0.000 0.276 257 H C 1.385 176.639 175.328 -0.124 0.000 1.126 257 H CA -0.216 55.817 56.048 -0.025 0.000 1.023 257 H CB 0.670 30.514 29.762 0.136 0.000 1.669 257 H HN 0.040 nan 8.280 nan 0.000 0.573 258 E N 1.805 121.907 120.200 -0.164 0.000 2.077 258 E HA -0.225 4.123 4.350 -0.004 0.000 0.193 258 E C 2.118 178.255 176.600 -0.772 0.000 0.989 258 E CA 1.002 57.169 56.400 -0.389 0.000 0.800 258 E CB 0.245 29.730 29.700 -0.358 0.000 0.746 258 E HN 0.372 nan 8.360 nan 0.000 0.452 259 K N 0.401 120.442 120.400 -0.598 0.000 2.063 259 K HA -0.202 4.116 4.320 -0.004 0.000 0.208 259 K C 1.481 177.882 176.600 -0.333 0.000 1.048 259 K CA 1.848 57.836 56.287 -0.499 0.000 0.928 259 K CB -0.048 32.273 32.500 -0.298 0.000 0.713 259 K HN 0.125 nan 8.250 nan 0.000 0.442 260 D N 0.458 120.696 120.400 -0.271 0.000 2.144 260 D HA -0.127 4.511 4.640 -0.004 0.000 0.199 260 D C 1.809 177.637 176.300 -0.786 0.000 0.984 260 D CA 1.239 55.059 54.000 -0.300 0.000 0.834 260 D CB -0.142 40.627 40.800 -0.051 0.000 0.955 260 D HN 0.367 nan 8.370 nan 0.000 0.465 261 A N 0.921 123.094 122.820 -1.078 0.000 1.858 261 A HA -0.176 4.141 4.320 -0.004 0.000 0.216 261 A C 2.021 179.368 177.584 -0.395 0.000 1.190 261 A CA 0.957 52.124 52.037 -1.450 0.000 0.617 261 A CB -0.891 17.476 19.000 -1.055 0.000 0.827 261 A HN 0.060 nan 8.150 nan 0.000 0.443 262 F N 0.100 119.802 119.950 -0.414 0.000 2.065 262 F HA -0.177 4.347 4.527 -0.004 0.000 0.298 262 F C 2.409 178.163 175.800 -0.077 0.000 1.112 262 F CA 1.453 59.312 58.000 -0.235 0.000 1.212 262 F CB -1.130 37.480 39.000 -0.650 0.000 0.975 262 F HN 0.516 nan 8.300 nan 0.000 0.476 263 E N -0.972 119.260 120.200 0.052 0.000 2.077 263 E HA -0.277 4.070 4.350 -0.004 0.000 0.193 263 E C 2.223 178.863 176.600 0.068 0.000 0.989 263 E CA 1.385 57.820 56.400 0.059 0.000 0.800 263 E CB -0.325 29.386 29.700 0.018 0.000 0.746 263 E HN 0.482 nan 8.360 nan 0.000 0.452 264 H N 0.240 119.251 119.070 -0.098 0.000 2.319 264 H HA -0.129 4.425 4.556 -0.004 0.000 0.299 264 H C 1.934 177.293 175.328 0.052 0.000 1.092 264 H CA 2.442 58.481 56.048 -0.015 0.000 1.302 264 H CB -0.142 29.610 29.762 -0.017 0.000 1.373 264 H HN 0.211 nan 8.280 nan 0.000 0.497 265 I N -0.053 120.602 120.570 0.141 0.000 2.202 265 I HA -0.232 3.935 4.170 -0.004 0.000 0.242 265 I C 2.552 178.777 176.117 0.179 0.000 1.091 265 I CA 1.304 62.716 61.300 0.187 0.000 1.368 265 I CB -0.284 37.871 38.000 0.260 0.000 1.058 265 I HN 0.325 nan 8.210 nan 0.000 0.410 266 V N -2.376 117.629 119.914 0.151 0.000 2.515 266 V HA -0.188 3.929 4.120 -0.004 0.000 0.250 266 V C 2.233 178.355 176.094 0.046 0.000 1.058 266 V CA 2.164 64.532 62.300 0.113 0.000 1.064 266 V CB -1.483 30.407 31.823 0.112 0.000 0.675 266 V HN 0.368 nan 8.190 nan 0.000 0.461 267 T N -0.179 114.374 114.554 -0.002 0.000 2.777 267 T HA -0.128 4.219 4.350 -0.004 0.000 0.266 267 T C 2.028 176.632 174.700 -0.160 0.000 1.040 267 T CA 1.654 63.719 62.100 -0.059 0.000 1.141 267 T CB -0.329 68.511 68.868 -0.046 0.000 0.868 267 T HN 0.476 nan 8.240 nan 0.000 0.444 268 Q N 0.303 119.923 119.800 -0.301 0.000 2.135 268 Q HA 0.004 4.342 4.340 -0.004 0.000 0.204 268 Q C 0.348 175.913 176.000 -0.726 0.000 0.981 268 Q CA 1.125 56.579 55.803 -0.581 0.000 0.856 268 Q CB -0.238 28.005 28.738 -0.824 0.000 0.902 268 Q HN 0.587 nan 8.270 nan 0.000 0.425 269 F N 0.298 120.215 119.950 -0.055 0.000 2.532 269 F HA 0.185 4.710 4.527 -0.004 0.000 0.313 269 F C 1.103 176.875 175.800 -0.046 0.000 1.301 269 F CA -0.403 57.572 58.000 -0.042 0.000 1.154 269 F CB 0.488 39.465 39.000 -0.038 0.000 1.335 269 F HN -0.094 nan 8.300 nan 0.000 0.542 270 S N -1.448 114.276 115.700 0.040 0.000 2.527 270 S HA -0.071 4.397 4.470 -0.004 0.000 0.222 270 S C 1.490 176.101 174.600 0.019 0.000 0.985 270 S CA 0.740 58.951 58.200 0.018 0.000 0.921 270 S CB -0.157 63.036 63.200 -0.011 0.000 0.772 270 S HN 0.400 nan 8.310 nan 0.000 0.529 271 S N 0.222 115.943 115.700 0.034 0.000 2.666 271 S HA 0.434 4.902 4.470 -0.004 0.000 0.239 271 S C 0.230 174.845 174.600 0.026 0.000 1.031 271 S CA 0.058 58.271 58.200 0.021 0.000 1.015 271 S CB -0.007 63.201 63.200 0.014 0.000 0.981 271 S HN 0.685 nan 8.310 nan 0.000 0.547 272 V N -2.080 117.864 119.914 0.050 0.000 3.046 272 V HA 0.788 4.906 4.120 -0.004 0.000 0.316 272 V C -3.296 172.794 176.094 -0.006 0.000 1.104 272 V CA -3.097 59.218 62.300 0.025 0.000 1.006 272 V CB 0.971 32.827 31.823 0.054 0.000 1.058 272 V HN -0.074 nan 8.190 nan 0.000 0.440 273 P HA 0.343 nan 4.420 nan 0.000 0.269 273 P C -0.905 176.324 177.300 -0.119 0.000 1.209 273 P CA 0.088 63.134 63.100 -0.090 0.000 0.776 273 P CB 1.019 32.653 31.700 -0.110 0.000 0.876 274 V N 2.327 122.155 119.914 -0.144 0.000 2.623 274 V HA 0.396 4.513 4.120 -0.004 0.000 0.304 274 V C -0.597 175.365 176.094 -0.221 0.000 1.054 274 V CA -0.516 61.672 62.300 -0.186 0.000 0.882 274 V CB 1.934 33.697 31.823 -0.099 0.000 1.002 274 V HN 0.542 nan 8.190 nan 0.000 0.424 275 S N 5.374 120.937 115.700 -0.228 0.000 2.475 275 S HA 0.705 5.172 4.470 -0.004 0.000 0.281 275 S C -0.775 173.688 174.600 -0.228 0.000 1.198 275 S CA -0.405 57.652 58.200 -0.238 0.000 1.063 275 S CB 0.944 64.012 63.200 -0.221 0.000 0.972 275 S HN 0.792 nan 8.310 nan 0.000 0.486 276 V N 5.989 125.749 119.914 -0.257 0.000 2.380 276 V HA 0.345 4.463 4.120 -0.004 0.000 0.286 276 V C 0.195 176.177 176.094 -0.186 0.000 1.015 276 V CA -0.976 61.201 62.300 -0.204 0.000 0.834 276 V CB 1.358 33.074 31.823 -0.180 0.000 1.009 276 V HN 0.730 nan 8.190 nan 0.000 0.428 277 V N 4.986 124.794 119.914 -0.176 0.000 2.506 277 V HA 0.037 4.154 4.120 -0.004 0.000 0.296 277 V C 1.159 177.241 176.094 -0.021 0.000 1.004 277 V CA 1.320 63.513 62.300 -0.177 0.000 1.150 277 V CB 1.355 32.949 31.823 -0.382 0.000 0.911 277 V HN 1.040 nan 8.190 nan 0.000 0.476 278 S N 3.666 119.390 115.700 0.040 0.000 2.629 278 S HA 0.136 4.604 4.470 -0.004 0.000 0.236 278 S C 0.825 175.517 174.600 0.154 0.000 1.010 278 S CA 0.137 58.471 58.200 0.224 0.000 0.981 278 S CB 0.060 63.440 63.200 0.300 0.000 0.919 278 S HN 1.011 nan 8.310 nan 0.000 0.514 279 D N 0.558 121.002 120.400 0.074 0.000 2.424 279 D HA 0.191 4.828 4.640 -0.004 0.000 0.220 279 D C 0.898 177.167 176.300 -0.052 0.000 1.150 279 D CA 0.013 54.010 54.000 -0.006 0.000 0.831 279 D CB -0.126 40.657 40.800 -0.027 0.000 0.981 279 D HN 0.015 nan 8.370 nan 0.000 0.500 280 S N -0.096 115.551 115.700 -0.090 0.000 2.380 280 S HA -0.184 4.283 4.470 -0.004 0.000 0.229 280 S C 0.917 175.095 174.600 -0.704 0.000 1.043 280 S CA 1.478 59.406 58.200 -0.453 0.000 1.038 280 S CB -0.265 62.507 63.200 -0.712 0.000 0.872 280 S HN 0.557 nan 8.310 nan 0.000 0.456 281 Y N -0.827 119.470 120.300 -0.006 0.000 2.769 281 Y HA 0.399 4.947 4.550 -0.004 0.000 0.266 281 Y C 0.226 176.102 175.900 -0.040 0.000 1.091 281 Y CA -0.467 57.613 58.100 -0.033 0.000 1.272 281 Y CB 0.773 39.204 38.460 -0.048 0.000 1.469 281 Y HN 0.048 nan 8.280 nan 0.000 0.475 282 D N 0.166 120.618 120.400 0.086 0.000 2.365 282 D HA 0.111 4.749 4.640 -0.004 0.000 0.235 282 D C 0.134 176.400 176.300 -0.057 0.000 1.368 282 D CA -0.181 53.827 54.000 0.012 0.000 1.001 282 D CB 1.307 42.148 40.800 0.069 0.000 1.364 282 D HN 0.181 nan 8.370 nan 0.000 0.577 283 I N 3.879 124.306 120.570 -0.239 0.000 2.264 283 I HA -0.184 3.983 4.170 -0.004 0.000 0.248 283 I C 1.106 177.125 176.117 -0.163 0.000 1.111 283 I CA 1.684 62.826 61.300 -0.264 0.000 1.382 283 I CB -0.219 37.493 38.000 -0.479 0.000 1.060 283 I HN 0.451 nan 8.210 nan 0.000 0.418 284 Y N -0.324 120.028 120.300 0.087 0.000 2.286 284 Y HA -0.140 4.407 4.550 -0.004 0.000 0.293 284 Y C 2.489 178.443 175.900 0.090 0.000 1.124 284 Y CA 1.291 59.440 58.100 0.082 0.000 1.178 284 Y CB -0.754 37.742 38.460 0.060 0.000 1.010 284 Y HN 0.307 nan 8.280 nan 0.000 0.536 285 N N 0.700 119.510 118.700 0.183 0.000 2.188 285 N HA -0.168 4.569 4.740 -0.004 0.000 0.184 285 N C 1.845 177.412 175.510 0.096 0.000 1.018 285 N CA 1.269 54.388 53.050 0.117 0.000 0.858 285 N CB -0.253 38.276 38.487 0.071 0.000 0.989 285 N HN 0.267 nan 8.380 nan 0.000 0.426 286 A N -0.277 122.604 122.820 0.101 0.000 1.930 286 A HA -0.087 4.230 4.320 -0.004 0.000 0.217 286 A C 2.523 180.244 177.584 0.229 0.000 1.175 286 A CA 1.306 53.409 52.037 0.110 0.000 0.627 286 A CB -0.995 18.141 19.000 0.226 0.000 0.815 286 A HN 0.579 nan 8.150 nan 0.000 0.443 287 C N -1.207 118.284 119.300 0.318 0.000 2.476 287 C HA -0.014 4.444 4.460 -0.004 0.000 0.278 287 C C 2.658 177.852 174.990 0.341 0.000 1.274 287 C CA 1.132 60.399 59.018 0.415 0.000 1.713 287 C CB -1.012 26.915 27.740 0.311 0.000 2.039 287 C HN 0.774 nan 8.230 nan 0.000 0.484 288 E N 0.636 120.979 120.200 0.239 0.000 2.028 288 E HA -0.134 4.214 4.350 -0.004 0.000 0.190 288 E C 2.066 178.749 176.600 0.137 0.000 0.984 288 E CA 0.921 57.429 56.400 0.180 0.000 0.800 288 E CB 0.144 29.930 29.700 0.143 0.000 0.758 288 E HN 0.460 nan 8.360 nan 0.000 0.448 289 K N -0.050 120.414 120.400 0.106 0.000 2.214 289 K HA 0.098 4.416 4.320 -0.004 0.000 0.201 289 K C 2.231 178.858 176.600 0.045 0.000 1.049 289 K CA 0.440 56.762 56.287 0.058 0.000 0.978 289 K CB 0.079 32.593 32.500 0.023 0.000 0.842 289 K HN 0.242 nan 8.250 nan 0.000 0.474 290 I N -0.768 119.810 120.570 0.014 0.000 2.188 290 I HA -0.153 4.014 4.170 -0.004 0.000 0.237 290 I C 2.290 178.429 176.117 0.037 0.000 1.073 290 I CA 1.236 62.488 61.300 -0.080 0.000 1.359 290 I CB -0.483 37.344 38.000 -0.290 0.000 1.083 290 I HN 0.126 nan 8.210 nan 0.000 0.412 291 W N 1.088 122.531 121.300 0.238 0.000 2.381 291 W HA -0.060 4.598 4.660 -0.004 0.000 0.301 291 W C 2.515 179.204 176.519 0.283 0.000 1.205 291 W CA 0.758 58.245 57.345 0.237 0.000 1.285 291 W CB -0.575 29.006 29.460 0.202 0.000 1.133 291 W HN 0.139 nan 8.180 nan 0.000 0.521 292 G N -0.628 108.434 108.800 0.437 0.000 2.623 292 G HA2 -0.004 3.954 3.960 -0.004 0.000 0.214 292 G HA3 -0.004 3.954 3.960 -0.004 0.000 0.214 292 G C 1.054 175.965 174.900 0.018 0.000 1.138 292 G CA 0.731 45.945 45.100 0.191 0.000 0.794 292 G HN 0.273 nan 8.290 nan 0.000 0.535 293 E N -0.292 119.960 120.200 0.087 0.000 3.635 293 E HA 0.030 4.378 4.350 -0.004 0.000 0.183 293 E C 1.394 178.049 176.600 0.093 0.000 1.263 293 E CA -0.106 56.325 56.400 0.052 0.000 1.427 293 E CB 0.178 29.899 29.700 0.034 0.000 1.724 293 E HN -0.014 nan 8.360 nan 0.000 0.520 294 D N 1.281 121.730 120.400 0.081 0.000 2.149 294 D HA -0.129 4.508 4.640 -0.004 0.000 0.198 294 D C 1.624 178.021 176.300 0.161 0.000 0.990 294 D CA 1.239 55.296 54.000 0.097 0.000 0.839 294 D CB 0.175 40.991 40.800 0.028 0.000 0.948 294 D HN 0.148 nan 8.370 nan 0.000 0.460 295 L N -0.189 121.103 121.223 0.116 0.000 2.808 295 L HA 0.274 4.612 4.340 -0.004 0.000 0.246 295 L C 2.070 178.941 176.870 0.001 0.000 1.153 295 L CA -0.269 54.574 54.840 0.005 0.000 0.956 295 L CB 0.333 42.456 42.059 0.107 0.000 1.270 295 L HN -0.135 nan 8.230 nan 0.000 0.528 296 R N 0.994 121.580 120.500 0.143 0.000 2.103 296 R HA -0.222 4.116 4.340 -0.004 0.000 0.242 296 R C 2.468 178.829 176.300 0.102 0.000 1.142 296 R CA 2.181 58.389 56.100 0.179 0.000 0.960 296 R CB -0.262 30.074 30.300 0.060 0.000 0.858 296 R HN 0.570 nan 8.270 nan 0.000 0.439 297 H N -0.233 118.884 119.070 0.078 0.000 2.457 297 H HA -0.122 4.432 4.556 -0.004 0.000 0.297 297 H C 1.679 177.023 175.328 0.026 0.000 1.092 297 H CA 1.242 57.312 56.048 0.036 0.000 1.309 297 H CB -0.377 29.401 29.762 0.027 0.000 1.382 297 H HN 0.321 nan 8.280 nan 0.000 0.535 298 L N 0.146 121.159 121.223 -0.350 0.000 2.558 298 L HA 0.016 4.353 4.340 -0.004 0.000 0.225 298 L C 1.656 178.463 176.870 -0.105 0.000 1.128 298 L CA -0.163 54.566 54.840 -0.185 0.000 0.868 298 L CB 0.065 42.003 42.059 -0.201 0.000 1.006 298 L HN 0.164 nan 8.230 nan 0.000 0.454 299 I N -0.523 119.992 120.570 -0.091 0.000 2.685 299 I HA -0.063 4.105 4.170 -0.004 0.000 0.251 299 I C 2.502 178.333 176.117 -0.476 0.000 1.102 299 I CA 1.046 62.255 61.300 -0.152 0.000 1.442 299 I CB -0.937 37.080 38.000 0.029 0.000 1.194 299 I HN 0.056 nan 8.210 nan 0.000 0.448 300 V N -0.018 119.613 119.914 -0.471 0.000 3.026 300 V HA -0.103 4.014 4.120 -0.004 0.000 0.265 300 V C 2.174 177.935 176.094 -0.554 0.000 1.121 300 V CA 1.770 63.540 62.300 -0.883 0.000 1.142 300 V CB -1.463 30.204 31.823 -0.259 0.000 0.730 300 V HN 0.472 nan 8.190 nan 0.000 0.503 301 S N -0.484 115.041 115.700 -0.292 0.000 2.527 301 S HA 0.170 4.638 4.470 -0.004 0.000 0.222 301 S C 1.106 175.634 174.600 -0.120 0.000 0.985 301 S CA -0.288 57.829 58.200 -0.139 0.000 0.921 301 S CB -0.331 62.835 63.200 -0.058 0.000 0.772 301 S HN 0.696 nan 8.310 nan 0.000 0.529 302 R N 1.858 122.249 120.500 -0.181 0.000 2.615 302 R HA 0.402 4.739 4.340 -0.004 0.000 0.270 302 R C 0.410 176.728 176.300 0.029 0.000 1.081 302 R CA -0.079 55.983 56.100 -0.064 0.000 1.154 302 R CB 0.539 30.805 30.300 -0.057 0.000 1.063 302 R HN 0.298 nan 8.270 nan 0.000 0.519 303 S N -0.030 115.688 115.700 0.030 0.000 2.592 303 S HA 0.002 4.470 4.470 -0.004 0.000 0.271 303 S C 1.073 175.705 174.600 0.052 0.000 1.326 303 S CA -0.473 57.752 58.200 0.041 0.000 1.024 303 S CB 1.169 64.377 63.200 0.013 0.000 0.921 303 S HN 0.569 nan 8.310 nan 0.000 0.527 304 T N 3.113 117.691 114.554 0.040 0.000 2.881 304 T HA -0.054 4.293 4.350 -0.004 0.000 0.270 304 T C 1.417 176.102 174.700 -0.024 0.000 1.068 304 T CA 1.068 63.171 62.100 0.006 0.000 1.131 304 T CB -0.157 68.710 68.868 -0.002 0.000 0.871 304 T HN 0.589 nan 8.240 nan 0.000 0.479 305 Q N 0.300 120.086 119.800 -0.022 0.000 2.425 305 Q HA 0.350 4.688 4.340 -0.004 0.000 0.204 305 Q C 0.864 176.835 176.000 -0.047 0.000 0.933 305 Q CA 0.146 55.923 55.803 -0.043 0.000 0.939 305 Q CB 0.248 28.965 28.738 -0.035 0.000 1.044 305 Q HN 0.473 nan 8.270 nan 0.000 0.513 306 A N 2.014 124.814 122.820 -0.033 0.000 3.410 306 A HA 0.380 4.698 4.320 -0.004 0.000 0.276 306 A C -2.535 175.022 177.584 -0.044 0.000 0.995 306 A CA -1.138 50.877 52.037 -0.037 0.000 0.934 306 A CB 0.506 19.496 19.000 -0.017 0.000 1.191 306 A HN -0.081 nan 8.150 nan 0.000 0.511 307 P HA 0.232 nan 4.420 nan 0.000 0.272 307 P C -0.071 177.140 177.300 -0.147 0.000 1.230 307 P CA -0.189 62.861 63.100 -0.083 0.000 0.788 307 P CB 0.984 32.614 31.700 -0.116 0.000 0.949 308 L N 2.610 123.710 121.223 -0.205 0.000 2.367 308 L HA 0.287 4.624 4.340 -0.004 0.000 0.275 308 L C -0.357 176.291 176.870 -0.370 0.000 1.129 308 L CA 0.048 54.678 54.840 -0.349 0.000 0.839 308 L CB -0.404 41.330 42.059 -0.541 0.000 1.133 308 L HN 0.174 nan 8.230 nan 0.000 0.453 309 I N 6.637 126.990 120.570 -0.361 0.000 2.354 309 I HA 0.323 4.491 4.170 -0.004 0.000 0.286 309 I C -0.200 175.682 176.117 -0.391 0.000 1.007 309 I CA -0.303 60.797 61.300 -0.333 0.000 1.167 309 I CB 1.012 38.864 38.000 -0.247 0.000 1.320 309 I HN 0.515 nan 8.210 nan 0.000 0.458 310 I N 6.203 126.522 120.570 -0.417 0.000 2.471 310 I HA 0.220 4.388 4.170 -0.004 0.000 0.286 310 I C 0.592 176.558 176.117 -0.252 0.000 1.079 310 I CA -0.053 61.020 61.300 -0.378 0.000 1.398 310 I CB 0.526 38.307 38.000 -0.364 0.000 1.403 310 I HN 0.553 nan 8.210 nan 0.000 0.530 311 R N 8.789 129.167 120.500 -0.204 0.000 2.310 311 R HA 0.405 4.742 4.340 -0.004 0.000 0.316 311 R C -2.565 173.662 176.300 -0.122 0.000 1.004 311 R CA -1.674 54.318 56.100 -0.180 0.000 0.900 311 R CB 1.105 31.274 30.300 -0.217 0.000 1.152 311 R HN 0.286 nan 8.270 nan 0.000 0.513 312 P HA 0.130 nan 4.420 nan 0.000 0.274 312 P C -0.747 176.515 177.300 -0.064 0.000 1.246 312 P CA 0.020 63.075 63.100 -0.075 0.000 0.795 312 P CB 1.041 32.701 31.700 -0.068 0.000 1.006 313 D N -1.286 119.097 120.400 -0.028 0.000 2.755 313 D HA 0.139 4.776 4.640 -0.004 0.000 0.293 313 D C -0.817 175.493 176.300 0.015 0.000 1.642 313 D CA -0.053 53.948 54.000 0.002 0.000 0.825 313 D CB 0.116 40.946 40.800 0.049 0.000 1.303 313 D HN 0.374 nan 8.370 nan 0.000 0.434 314 S N -1.830 113.867 115.700 -0.005 0.000 2.611 314 S HA 0.781 5.249 4.470 -0.004 0.000 0.268 314 S C 0.370 174.975 174.600 0.009 0.000 1.156 314 S CA -0.380 57.818 58.200 -0.003 0.000 0.817 314 S CB 1.338 64.524 63.200 -0.023 0.000 1.122 314 S HN 0.738 nan 8.310 nan 0.000 0.466 315 G N 1.327 110.144 108.800 0.027 0.000 2.760 315 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.246 315 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.246 315 G C -0.508 174.427 174.900 0.058 0.000 1.359 315 G CA -0.193 44.942 45.100 0.058 0.000 0.861 315 G HN 1.385 nan 8.290 nan 0.000 0.541 316 N N 1.216 119.958 118.700 0.069 0.000 2.452 316 N HA 0.408 5.145 4.740 -0.004 0.000 0.266 316 N C -0.532 175.014 175.510 0.060 0.000 1.209 316 N CA -0.573 52.512 53.050 0.058 0.000 0.929 316 N CB 1.070 39.590 38.487 0.055 0.000 1.063 316 N HN 0.195 nan 8.380 nan 0.000 0.472 317 P HA -0.217 nan 4.420 nan 0.000 0.215 317 P C 1.442 178.778 177.300 0.060 0.000 1.157 317 P CA 0.943 64.077 63.100 0.057 0.000 0.874 317 P CB 0.178 31.916 31.700 0.062 0.000 0.790 318 L N -0.465 120.791 121.223 0.055 0.000 2.017 318 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 318 L C 1.753 178.651 176.870 0.046 0.000 1.073 318 L CA 2.011 56.882 54.840 0.051 0.000 0.745 318 L CB -0.754 41.332 42.059 0.046 0.000 0.894 318 L HN -0.046 nan 8.230 nan 0.000 0.432 319 D N -0.793 119.638 120.400 0.052 0.000 2.117 319 D HA -0.156 4.482 4.640 -0.004 0.000 0.197 319 D C 2.041 178.384 176.300 0.072 0.000 0.987 319 D CA 1.711 55.742 54.000 0.052 0.000 0.829 319 D CB -0.213 40.617 40.800 0.050 0.000 0.961 319 D HN 0.341 nan 8.370 nan 0.000 0.460 320 T N 0.796 115.415 114.554 0.108 0.000 2.708 320 T HA -0.107 4.241 4.350 -0.004 0.000 0.266 320 T C 2.297 177.057 174.700 0.100 0.000 1.037 320 T CA 0.811 63.015 62.100 0.174 0.000 1.146 320 T CB -0.453 68.496 68.868 0.135 0.000 0.865 320 T HN -0.033 nan 8.240 nan 0.000 0.435 321 V N 1.589 121.517 119.914 0.024 0.000 2.287 321 V HA -0.155 3.962 4.120 -0.004 0.000 0.248 321 V C 2.518 178.543 176.094 -0.116 0.000 1.053 321 V CA 1.583 63.849 62.300 -0.056 0.000 1.027 321 V CB -0.706 31.079 31.823 -0.064 0.000 0.646 321 V HN 0.443 nan 8.190 nan 0.000 0.447 322 L N -0.411 120.770 121.223 -0.070 0.000 2.046 322 L HA -0.231 4.107 4.340 -0.004 0.000 0.208 322 L C 2.564 179.387 176.870 -0.077 0.000 1.077 322 L CA 2.064 56.848 54.840 -0.092 0.000 0.747 322 L CB -0.620 41.450 42.059 0.018 0.000 0.896 322 L HN 0.305 nan 8.230 nan 0.000 0.432 323 K N -0.022 120.367 120.400 -0.017 0.000 2.062 323 K HA -0.110 4.207 4.320 -0.004 0.000 0.205 323 K C 2.074 178.697 176.600 0.039 0.000 1.051 323 K CA 0.848 57.126 56.287 -0.015 0.000 0.941 323 K CB 0.088 32.512 32.500 -0.127 0.000 0.719 323 K HN 0.009 nan 8.250 nan 0.000 0.440 324 V N 1.940 121.903 119.914 0.082 0.000 2.252 324 V HA -0.304 3.814 4.120 -0.004 0.000 0.249 324 V C 2.305 178.345 176.094 -0.089 0.000 1.056 324 V CA 1.848 64.180 62.300 0.053 0.000 1.022 324 V CB -0.363 31.464 31.823 0.006 0.000 0.641 324 V HN 0.342 nan 8.190 nan 0.000 0.445 325 L N -0.577 120.469 121.223 -0.295 0.000 2.046 325 L HA -0.166 4.171 4.340 -0.004 0.000 0.208 325 L C 2.724 179.387 176.870 -0.344 0.000 1.077 325 L CA 1.396 55.852 54.840 -0.641 0.000 0.747 325 L CB -0.686 40.501 42.059 -1.454 0.000 0.896 325 L HN 0.323 nan 8.230 nan 0.000 0.432 326 E N 0.236 120.396 120.200 -0.067 0.000 2.110 326 E HA -0.180 4.167 4.350 -0.004 0.000 0.193 326 E C 2.263 178.961 176.600 0.163 0.000 0.988 326 E CA 1.228 57.746 56.400 0.197 0.000 0.804 326 E CB -0.196 29.605 29.700 0.168 0.000 0.745 326 E HN 0.525 nan 8.360 nan 0.000 0.458 327 I N 0.685 121.322 120.570 0.112 0.000 2.179 327 I HA -0.272 3.895 4.170 -0.004 0.000 0.242 327 I C 2.385 178.619 176.117 0.195 0.000 1.088 327 I CA 0.910 62.298 61.300 0.146 0.000 1.357 327 I CB -0.243 37.856 38.000 0.165 0.000 1.051 327 I HN 0.041 nan 8.210 nan 0.000 0.409 328 L N 0.215 121.552 121.223 0.189 0.000 2.141 328 L HA -0.098 4.240 4.340 -0.004 0.000 0.209 328 L C 2.621 179.707 176.870 0.360 0.000 1.094 328 L CA 1.314 56.338 54.840 0.308 0.000 0.763 328 L CB -1.097 41.039 42.059 0.128 0.000 0.908 328 L HN 0.320 nan 8.230 nan 0.000 0.437 329 G N -0.097 108.891 108.800 0.313 0.000 2.422 329 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.218 329 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.218 329 G C 1.688 176.741 174.900 0.256 0.000 1.140 329 G CA 0.351 45.680 45.100 0.382 0.000 0.775 329 G HN 0.155 nan 8.290 nan 0.000 0.545 330 K N 0.297 120.820 120.400 0.204 0.000 2.243 330 K HA 0.102 4.420 4.320 -0.004 0.000 0.201 330 K C 2.034 178.680 176.600 0.077 0.000 1.051 330 K CA 0.515 56.878 56.287 0.126 0.000 0.970 330 K CB 0.060 32.622 32.500 0.103 0.000 0.755 330 K HN 0.136 nan 8.250 nan 0.000 0.465 331 K N -0.373 120.076 120.400 0.083 0.000 2.334 331 K HA 0.202 4.520 4.320 -0.004 0.000 0.195 331 K C 0.376 176.740 176.600 -0.394 0.000 1.045 331 K CA 0.268 56.467 56.287 -0.147 0.000 1.004 331 K CB 0.311 32.703 32.500 -0.180 0.000 0.837 331 K HN -0.011 nan 8.250 nan 0.000 0.510 332 F N 1.234 121.260 119.950 0.126 0.000 2.579 332 F HA 0.325 4.849 4.527 -0.004 0.000 0.324 332 F C -2.050 173.819 175.800 0.115 0.000 1.058 332 F CA -2.748 55.336 58.000 0.140 0.000 0.944 332 F CB 1.318 40.414 39.000 0.159 0.000 1.245 332 F HN -0.235 nan 8.300 nan 0.000 0.477 333 P HA 0.086 nan 4.420 nan 0.000 0.267 333 P C -0.500 176.881 177.300 0.134 0.000 1.328 333 P CA 0.264 63.471 63.100 0.178 0.000 0.990 333 P CB 0.316 32.117 31.700 0.168 0.000 1.168 334 V N 4.536 124.526 119.914 0.126 0.000 2.583 334 V HA 0.237 4.355 4.120 -0.004 0.000 0.287 334 V C 1.246 177.364 176.094 0.039 0.000 1.051 334 V CA 0.250 62.607 62.300 0.095 0.000 1.010 334 V CB 1.258 33.151 31.823 0.115 0.000 0.988 334 V HN 0.612 nan 8.190 nan 0.000 0.478 335 T N 1.644 116.211 114.554 0.022 0.000 2.938 335 T HA 0.605 4.953 4.350 -0.004 0.000 0.285 335 T C -0.535 174.155 174.700 -0.016 0.000 1.028 335 T CA -0.800 61.301 62.100 0.003 0.000 1.005 335 T CB 1.960 70.831 68.868 0.005 0.000 1.157 335 T HN 0.666 nan 8.240 nan 0.000 0.550 336 E N 1.429 121.616 120.200 -0.021 0.000 2.145 336 E HA 0.319 4.666 4.350 -0.004 0.000 0.270 336 E C -0.238 176.362 176.600 0.001 0.000 0.906 336 E CA -0.880 55.502 56.400 -0.030 0.000 0.761 336 E CB 0.827 30.494 29.700 -0.056 0.000 1.116 336 E HN 0.723 nan 8.360 nan 0.000 0.408 337 N N 1.952 120.671 118.700 0.031 0.000 2.327 337 N HA -0.066 4.671 4.740 -0.004 0.000 0.257 337 N C 0.772 176.310 175.510 0.046 0.000 1.281 337 N CA 0.323 53.401 53.050 0.046 0.000 0.942 337 N CB 0.487 39.017 38.487 0.070 0.000 1.199 337 N HN 0.368 nan 8.380 nan 0.000 0.532 338 S N -1.720 114.008 115.700 0.046 0.000 2.474 338 S HA -0.029 4.438 4.470 -0.004 0.000 0.235 338 S C 1.028 175.660 174.600 0.055 0.000 0.997 338 S CA 0.472 58.694 58.200 0.037 0.000 0.949 338 S CB -0.226 62.992 63.200 0.029 0.000 0.766 338 S HN 0.487 nan 8.310 nan 0.000 0.517 339 K N 0.895 121.359 120.400 0.107 0.000 2.404 339 K HA 0.287 4.604 4.320 -0.004 0.000 0.194 339 K C 1.366 178.041 176.600 0.125 0.000 1.023 339 K CA 0.559 56.947 56.287 0.168 0.000 1.094 339 K CB -0.358 32.307 32.500 0.276 0.000 0.841 339 K HN 0.588 nan 8.250 nan 0.000 0.523 340 G N 0.837 109.657 108.800 0.032 0.000 2.131 340 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.223 340 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.223 340 G C -0.448 174.276 174.900 -0.294 0.000 0.990 340 G CA -0.201 44.815 45.100 -0.140 0.000 0.671 340 G HN 0.227 nan 8.290 nan 0.000 0.521 341 Y N 0.492 120.763 120.300 -0.048 0.000 2.387 341 Y HA 0.589 5.137 4.550 -0.004 0.000 0.330 341 Y C 1.019 176.861 175.900 -0.097 0.000 1.133 341 Y CA -0.764 57.296 58.100 -0.067 0.000 1.152 341 Y CB 1.111 39.570 38.460 -0.003 0.000 1.215 341 Y HN -0.008 nan 8.280 nan 0.000 0.466 342 K N 2.479 122.835 120.400 -0.074 0.000 2.298 342 K HA 0.390 4.708 4.320 -0.004 0.000 0.280 342 K C -1.370 175.265 176.600 0.058 0.000 1.032 342 K CA -0.456 55.715 56.287 -0.192 0.000 0.958 342 K CB 0.760 32.805 32.500 -0.758 0.000 0.978 342 K HN 0.352 nan 8.250 nan 0.000 0.472 343 L N 4.433 125.704 121.223 0.079 0.000 2.406 343 L HA 0.331 4.669 4.340 -0.004 0.000 0.272 343 L C -0.942 175.996 176.870 0.114 0.000 0.980 343 L CA -0.469 54.447 54.840 0.127 0.000 0.831 343 L CB 1.316 43.414 42.059 0.064 0.000 1.253 343 L HN 0.549 nan 8.230 nan 0.000 0.406 344 L N 6.105 127.406 121.223 0.129 0.000 2.482 344 L HA 0.281 4.619 4.340 -0.004 0.000 0.273 344 L C -1.703 175.095 176.870 -0.120 0.000 1.228 344 L CA -1.518 53.335 54.840 0.023 0.000 0.827 344 L CB 0.066 42.093 42.059 -0.053 0.000 1.099 344 L HN 0.516 nan 8.230 nan 0.000 0.494 345 P HA 0.050 nan 4.420 nan 0.000 0.269 345 P C -2.240 174.682 177.300 -0.629 0.000 1.215 345 P CA -1.348 61.461 63.100 -0.484 0.000 0.780 345 P CB -0.001 31.234 31.700 -0.774 0.000 0.898 346 P HA -0.091 nan 4.420 nan 0.000 0.237 346 P C 0.702 177.852 177.300 -0.250 0.000 1.178 346 P CA 1.132 64.061 63.100 -0.284 0.000 0.766 346 P CB -0.425 31.189 31.700 -0.143 0.000 0.876 347 Y N -1.726 118.515 120.300 -0.099 0.000 2.461 347 Y HA 0.548 5.096 4.550 -0.004 0.000 0.277 347 Y C 0.346 176.110 175.900 -0.227 0.000 1.182 347 Y CA -1.438 56.581 58.100 -0.135 0.000 1.276 347 Y CB -0.589 37.811 38.460 -0.100 0.000 1.087 347 Y HN -0.229 nan 8.280 nan 0.000 0.519 348 L N 1.924 122.984 121.223 -0.272 0.000 2.439 348 L HA 0.662 5.000 4.340 -0.004 0.000 0.270 348 L C -1.289 175.405 176.870 -0.293 0.000 0.972 348 L CA -1.129 53.522 54.840 -0.314 0.000 0.836 348 L CB 1.352 43.131 42.059 -0.465 0.000 1.255 348 L HN 0.024 nan 8.230 nan 0.000 0.404 349 R N 2.835 123.165 120.500 -0.282 0.000 2.855 349 R HA 0.823 5.161 4.340 -0.004 0.000 0.266 349 R C -1.506 174.632 176.300 -0.271 0.000 1.034 349 R CA -0.851 55.104 56.100 -0.242 0.000 0.944 349 R CB 2.255 32.437 30.300 -0.196 0.000 1.219 349 R HN 0.369 nan 8.270 nan 0.000 0.474 350 V N 1.576 121.339 119.914 -0.251 0.000 2.769 350 V HA 0.589 4.706 4.120 -0.004 0.000 0.312 350 V C -0.201 175.731 176.094 -0.271 0.000 1.061 350 V CA -0.898 61.245 62.300 -0.263 0.000 0.931 350 V CB 2.412 34.076 31.823 -0.264 0.000 1.010 350 V HN 0.640 nan 8.190 nan 0.000 0.433 351 I N 2.724 123.139 120.570 -0.258 0.000 2.498 351 I HA 0.569 4.737 4.170 -0.004 0.000 0.290 351 I C -0.892 175.081 176.117 -0.240 0.000 1.032 351 I CA -0.630 60.511 61.300 -0.266 0.000 1.073 351 I CB 2.065 39.948 38.000 -0.195 0.000 1.251 351 I HN 0.741 nan 8.210 nan 0.000 0.426 352 Q N 5.125 124.761 119.800 -0.273 0.000 2.368 352 Q HA 0.512 4.849 4.340 -0.004 0.000 0.256 352 Q C 0.021 176.015 176.000 -0.010 0.000 0.980 352 Q CA -0.147 55.580 55.803 -0.126 0.000 0.887 352 Q CB 1.696 30.391 28.738 -0.071 0.000 1.221 352 Q HN 0.777 nan 8.270 nan 0.000 0.458 353 G N 2.951 111.729 108.800 -0.037 0.000 3.192 353 G HA2 0.060 4.017 3.960 -0.004 0.000 0.239 353 G HA3 0.060 4.017 3.960 -0.004 0.000 0.239 353 G C -0.447 174.455 174.900 0.004 0.000 1.084 353 G CA -0.154 44.937 45.100 -0.016 0.000 0.784 353 G HN 0.607 nan 8.290 nan 0.000 0.540 354 D N -0.525 119.884 120.400 0.015 0.000 2.193 354 D HA 0.450 5.088 4.640 -0.004 0.000 0.244 354 D C 1.153 177.479 176.300 0.044 0.000 1.064 354 D CA 0.361 54.375 54.000 0.023 0.000 0.845 354 D CB 1.018 41.826 40.800 0.014 0.000 1.148 354 D HN 0.215 nan 8.370 nan 0.000 0.464 355 G N 2.434 111.259 108.800 0.041 0.000 2.198 355 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.260 355 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.260 355 G C 0.017 174.942 174.900 0.042 0.000 1.025 355 G CA 0.292 45.416 45.100 0.040 0.000 0.769 355 G HN 0.550 nan 8.290 nan 0.000 0.507 356 V N 1.676 121.620 119.914 0.050 0.000 2.385 356 V HA 0.604 4.722 4.120 -0.004 0.000 0.269 356 V C 0.233 176.332 176.094 0.008 0.000 1.043 356 V CA 0.189 62.509 62.300 0.034 0.000 0.906 356 V CB 1.313 33.187 31.823 0.085 0.000 0.995 356 V HN 0.648 nan 8.190 nan 0.000 0.467 357 D N 3.120 123.511 120.400 -0.015 0.000 2.744 357 D HA 0.273 4.910 4.640 -0.004 0.000 0.304 357 D C 0.944 177.223 176.300 -0.036 0.000 1.179 357 D CA -0.871 53.125 54.000 -0.008 0.000 1.024 357 D CB 1.214 42.028 40.800 0.023 0.000 1.453 357 D HN 0.280 nan 8.370 nan 0.000 0.529 358 I N -0.004 120.567 120.570 0.001 0.000 2.264 358 I HA -0.268 3.900 4.170 -0.004 0.000 0.248 358 I C 1.067 177.157 176.117 -0.045 0.000 1.111 358 I CA 1.348 62.640 61.300 -0.014 0.000 1.382 358 I CB -0.111 37.921 38.000 0.054 0.000 1.060 358 I HN 0.255 nan 8.210 nan 0.000 0.418 359 N N 0.438 119.128 118.700 -0.017 0.000 2.106 359 N HA -0.163 4.574 4.740 -0.004 0.000 0.188 359 N C 1.873 177.354 175.510 -0.047 0.000 1.029 359 N CA 2.213 55.250 53.050 -0.022 0.000 0.848 359 N CB -0.817 37.673 38.487 0.005 0.000 1.007 359 N HN 0.524 nan 8.380 nan 0.000 0.423 360 T N -0.329 114.197 114.554 -0.047 0.000 2.942 360 T HA 0.041 4.389 4.350 -0.004 0.000 0.265 360 T C 2.063 176.696 174.700 -0.113 0.000 1.062 360 T CA 0.257 62.328 62.100 -0.049 0.000 1.139 360 T CB -0.472 68.389 68.868 -0.012 0.000 0.883 360 T HN 0.124 nan 8.240 nan 0.000 0.468 361 L N 0.668 121.766 121.223 -0.208 0.000 2.012 361 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 361 L C 2.938 179.595 176.870 -0.356 0.000 1.073 361 L CA 2.248 56.824 54.840 -0.441 0.000 0.748 361 L CB -0.516 41.221 42.059 -0.536 0.000 0.891 361 L HN 0.330 nan 8.230 nan 0.000 0.431 362 Q N 0.440 120.098 119.800 -0.237 0.000 2.061 362 Q HA -0.283 4.055 4.340 -0.004 0.000 0.204 362 Q C 1.892 177.770 176.000 -0.204 0.000 0.984 362 Q CA 2.380 58.052 55.803 -0.218 0.000 0.846 362 Q CB -0.224 28.446 28.738 -0.113 0.000 0.902 362 Q HN 0.602 nan 8.270 nan 0.000 0.421 363 E N -0.205 119.924 120.200 -0.118 0.000 2.077 363 E HA -0.143 4.205 4.350 -0.004 0.000 0.193 363 E C 2.098 178.664 176.600 -0.057 0.000 0.989 363 E CA 1.347 57.709 56.400 -0.064 0.000 0.800 363 E CB -0.195 29.491 29.700 -0.024 0.000 0.746 363 E HN 0.460 nan 8.360 nan 0.000 0.452 364 I N 1.087 121.627 120.570 -0.049 0.000 2.179 364 I HA -0.245 3.923 4.170 -0.004 0.000 0.242 364 I C 2.646 178.768 176.117 0.008 0.000 1.088 364 I CA 1.068 62.386 61.300 0.032 0.000 1.357 364 I CB -0.447 37.655 38.000 0.170 0.000 1.051 364 I HN 0.087 nan 8.210 nan 0.000 0.409 365 V N -1.084 118.754 119.914 -0.126 0.000 2.453 365 V HA -0.179 3.939 4.120 -0.004 0.000 0.247 365 V C 2.378 178.283 176.094 -0.315 0.000 1.048 365 V CA 1.874 64.039 62.300 -0.226 0.000 1.049 365 V CB -0.778 30.793 31.823 -0.421 0.000 0.672 365 V HN 0.367 nan 8.190 nan 0.000 0.457 366 E N 2.305 122.278 120.200 -0.378 0.000 2.072 366 E HA -0.018 4.330 4.350 -0.004 0.000 0.191 366 E C 2.143 178.789 176.600 0.076 0.000 0.985 366 E CA 1.991 58.351 56.400 -0.067 0.000 0.801 366 E CB -1.065 28.631 29.700 -0.006 0.000 0.750 366 E HN 0.562 nan 8.360 nan 0.000 0.452 367 G N 0.167 108.994 108.800 0.045 0.000 2.408 367 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.217 367 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.217 367 G C 1.653 176.643 174.900 0.149 0.000 1.150 367 G CA 0.964 46.120 45.100 0.092 0.000 0.776 367 G HN 0.251 nan 8.290 nan 0.000 0.542 368 M N 0.267 119.956 119.600 0.148 0.000 2.065 368 M HA -0.046 4.432 4.480 -0.004 0.000 0.259 368 M C 2.516 179.009 176.300 0.320 0.000 1.069 368 M CA 1.912 57.360 55.300 0.246 0.000 1.110 368 M CB -0.282 32.438 32.600 0.201 0.000 1.328 368 M HN 0.244 nan 8.290 nan 0.000 0.405 369 K N 0.517 121.079 120.400 0.270 0.000 2.074 369 K HA -0.247 4.071 4.320 -0.004 0.000 0.209 369 K C 1.891 178.695 176.600 0.340 0.000 1.048 369 K CA 1.797 58.286 56.287 0.337 0.000 0.926 369 K CB -0.132 32.574 32.500 0.344 0.000 0.713 369 K HN 0.391 nan 8.250 nan 0.000 0.444 370 Q N 0.025 119.972 119.800 0.245 0.000 2.152 370 Q HA -0.124 4.214 4.340 -0.004 0.000 0.206 370 Q C 1.227 177.323 176.000 0.160 0.000 0.985 370 Q CA 1.442 57.353 55.803 0.181 0.000 0.863 370 Q CB 0.116 28.939 28.738 0.142 0.000 0.904 370 Q HN 0.192 nan 8.270 nan 0.000 0.422 371 K N -0.337 120.190 120.400 0.212 0.000 2.437 371 K HA 0.114 4.432 4.320 -0.004 0.000 0.198 371 K C 0.052 176.688 176.600 0.059 0.000 1.024 371 K CA 0.026 56.427 56.287 0.190 0.000 1.148 371 K CB 0.740 33.438 32.500 0.330 0.000 0.860 371 K HN 0.222 nan 8.250 nan 0.000 0.515 372 M N -1.390 118.278 119.600 0.112 0.000 2.808 372 M HA -0.170 4.307 4.480 -0.004 0.000 0.212 372 M C -1.234 175.062 176.300 -0.007 0.000 0.518 372 M CA 0.795 56.082 55.300 -0.022 0.000 0.702 372 M CB -2.547 29.874 32.600 -0.299 0.000 2.583 372 M HN 0.192 nan 8.290 nan 0.000 0.608 373 W N 0.538 122.012 121.300 0.289 0.000 2.433 373 W HA 0.583 5.241 4.660 -0.004 0.000 0.315 373 W C 0.941 177.572 176.519 0.186 0.000 1.087 373 W CA -0.376 57.089 57.345 0.201 0.000 1.205 373 W CB 1.197 30.723 29.460 0.110 0.000 1.288 373 W HN 0.202 nan 8.180 nan 0.000 0.504 374 S N 3.004 118.929 115.700 0.376 0.000 2.562 374 S HA 0.064 4.531 4.470 -0.004 0.000 0.281 374 S C 1.155 175.842 174.600 0.146 0.000 1.333 374 S CA -0.478 57.823 58.200 0.168 0.000 1.052 374 S CB 0.412 63.702 63.200 0.150 0.000 0.884 374 S HN 0.403 nan 8.310 nan 0.000 0.506 375 I N 4.048 124.664 120.570 0.076 0.000 2.916 375 I HA -0.040 4.128 4.170 -0.004 0.000 0.267 375 I C 2.007 178.170 176.117 0.076 0.000 1.263 375 I CA 0.961 62.321 61.300 0.101 0.000 1.471 375 I CB -1.613 36.468 38.000 0.135 0.000 1.089 375 I HN 0.748 nan 8.210 nan 0.000 0.468 376 E N 0.857 121.094 120.200 0.062 0.000 2.209 376 E HA -0.220 4.127 4.350 -0.004 0.000 0.196 376 E C 1.611 178.218 176.600 0.012 0.000 0.993 376 E CA 1.158 57.582 56.400 0.041 0.000 0.819 376 E CB -0.260 29.462 29.700 0.037 0.000 0.745 376 E HN 0.605 nan 8.360 nan 0.000 0.477 377 N N -0.024 118.691 118.700 0.025 0.000 2.396 377 N HA 0.036 4.774 4.740 -0.004 0.000 0.180 377 N C 0.244 175.685 175.510 -0.115 0.000 1.028 377 N CA 0.422 53.456 53.050 -0.027 0.000 0.893 377 N CB 0.447 38.947 38.487 0.022 0.000 0.967 377 N HN 0.089 nan 8.380 nan 0.000 0.440 378 I N -0.543 119.954 120.570 -0.122 0.000 2.785 378 I HA 0.632 4.799 4.170 -0.004 0.000 0.302 378 I C -1.395 174.560 176.117 -0.269 0.000 1.069 378 I CA -0.900 60.243 61.300 -0.262 0.000 1.045 378 I CB 1.684 39.470 38.000 -0.356 0.000 1.236 378 I HN -0.114 nan 8.210 nan 0.000 0.429 379 A N 5.016 127.590 122.820 -0.411 0.000 2.530 379 A HA 0.860 5.177 4.320 -0.004 0.000 0.288 379 A C -1.859 175.381 177.584 -0.572 0.000 1.172 379 A CA -0.419 51.442 52.037 -0.293 0.000 0.733 379 A CB 1.160 20.123 19.000 -0.063 0.000 1.320 379 A HN 0.528 nan 8.150 nan 0.000 0.419 380 F N -0.563 119.403 119.950 0.027 0.000 2.565 380 F HA 0.651 5.176 4.527 -0.004 0.000 0.313 380 F C 0.738 176.587 175.800 0.081 0.000 1.091 380 F CA -0.303 57.709 58.000 0.019 0.000 0.915 380 F CB 2.772 41.763 39.000 -0.015 0.000 1.208 380 F HN 0.785 nan 8.300 nan 0.000 0.453 381 G N 0.396 109.369 108.800 0.289 0.000 2.452 381 G HA2 0.555 4.512 3.960 -0.004 0.000 0.324 381 G HA3 0.555 4.512 3.960 -0.004 0.000 0.324 381 G C -1.571 173.492 174.900 0.272 0.000 1.214 381 G CA -0.695 44.649 45.100 0.406 0.000 0.947 381 G HN 0.615 nan 8.290 nan 0.000 0.478 382 S N -0.063 115.775 115.700 0.231 0.000 2.546 382 S HA 0.796 5.263 4.470 -0.004 0.000 0.274 382 S C 0.536 175.197 174.600 0.101 0.000 1.121 382 S CA 0.213 58.475 58.200 0.104 0.000 0.887 382 S CB 1.634 64.831 63.200 -0.005 0.000 1.094 382 S HN 1.096 nan 8.310 nan 0.000 0.474 383 G N 2.342 111.198 108.800 0.092 0.000 2.542 383 G HA2 0.408 4.365 3.960 -0.004 0.000 0.208 383 G HA3 0.408 4.365 3.960 -0.004 0.000 0.208 383 G C 1.272 176.213 174.900 0.067 0.000 1.976 383 G CA 0.485 45.644 45.100 0.099 0.000 0.722 383 G HN 1.043 nan 8.290 nan 0.000 0.798 384 G N 0.770 109.614 108.800 0.074 0.000 2.505 384 G HA2 -0.012 3.945 3.960 -0.004 0.000 0.220 384 G HA3 -0.012 3.945 3.960 -0.004 0.000 0.220 384 G C 1.779 176.719 174.900 0.067 0.000 1.145 384 G CA 1.813 46.956 45.100 0.071 0.000 0.761 384 G HN 0.867 nan 8.290 nan 0.000 0.571 385 G N 0.400 109.231 108.800 0.053 0.000 2.442 385 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.219 385 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.219 385 G C 1.725 176.647 174.900 0.037 0.000 1.141 385 G CA 1.083 46.210 45.100 0.046 0.000 0.763 385 G HN 0.416 nan 8.290 nan 0.000 0.554 386 L N -0.537 120.691 121.223 0.008 0.000 2.162 386 L HA 0.354 4.692 4.340 -0.004 0.000 0.205 386 L C 2.212 179.083 176.870 0.003 0.000 1.086 386 L CA 1.303 56.122 54.840 -0.034 0.000 0.778 386 L CB 0.047 42.013 42.059 -0.154 0.000 0.928 386 L HN 0.177 nan 8.230 nan 0.000 0.446 387 L N -2.028 119.224 121.223 0.049 0.000 2.920 387 L HA 0.213 4.551 4.340 -0.004 0.000 0.257 387 L C 1.547 178.559 176.870 0.237 0.000 1.150 387 L CA 0.042 54.956 54.840 0.124 0.000 0.959 387 L CB 0.492 42.611 42.059 0.100 0.000 1.321 387 L HN 0.254 nan 8.230 nan 0.000 0.555 388 Q N 0.548 120.450 119.800 0.171 0.000 2.534 388 Q HA 0.082 4.420 4.340 -0.004 0.000 0.252 388 Q C 1.025 177.123 176.000 0.164 0.000 0.850 388 Q CA 0.590 56.490 55.803 0.161 0.000 0.974 388 Q CB 0.578 29.379 28.738 0.105 0.000 1.205 388 Q HN 0.024 nan 8.270 nan 0.000 0.593 389 K N 1.313 121.793 120.400 0.133 0.000 2.715 389 K HA 0.267 4.584 4.320 -0.004 0.000 0.248 389 K C -1.201 175.482 176.600 0.138 0.000 1.276 389 K CA 0.103 56.459 56.287 0.115 0.000 1.209 389 K CB -0.744 31.807 32.500 0.085 0.000 1.509 389 K HN 0.155 nan 8.250 nan 0.000 0.261 390 L N 0.679 122.021 121.223 0.199 0.000 2.549 390 L HA 0.321 4.659 4.340 -0.004 0.000 0.259 390 L C -0.414 176.650 176.870 0.322 0.000 0.934 390 L CA -0.818 54.172 54.840 0.251 0.000 0.865 390 L CB 2.407 44.663 42.059 0.328 0.000 1.352 390 L HN 0.309 nan 8.230 nan 0.000 0.410 391 T N -2.464 112.166 114.554 0.126 0.000 2.864 391 T HA 0.404 4.752 4.350 -0.004 0.000 0.289 391 T C 0.526 174.864 174.700 -0.603 0.000 1.082 391 T CA -0.806 61.148 62.100 -0.243 0.000 1.009 391 T CB 2.203 70.951 68.868 -0.201 0.000 1.234 391 T HN 0.624 nan 8.240 nan 0.000 0.526 392 R N -0.269 119.535 120.500 -1.160 0.000 2.237 392 R HA -0.044 4.294 4.340 -0.004 0.000 0.219 392 R C 0.754 176.841 176.300 -0.355 0.000 1.080 392 R CA 1.180 56.730 56.100 -0.918 0.000 0.995 392 R CB -0.304 29.349 30.300 -1.079 0.000 0.875 392 R HN 0.601 nan 8.270 nan 0.000 0.462 393 D N 0.246 120.482 120.400 -0.273 0.000 2.277 393 D HA -0.124 4.514 4.640 -0.004 0.000 0.208 393 D C 1.627 177.869 176.300 -0.096 0.000 0.962 393 D CA 0.416 54.327 54.000 -0.148 0.000 0.865 393 D CB 0.083 40.815 40.800 -0.113 0.000 0.939 393 D HN 0.161 nan 8.370 nan 0.000 0.510 394 L N 0.175 121.336 121.223 -0.103 0.000 2.017 394 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 394 L C 1.679 178.485 176.870 -0.107 0.000 1.073 394 L CA 1.639 56.413 54.840 -0.111 0.000 0.745 394 L CB -0.142 41.816 42.059 -0.169 0.000 0.894 394 L HN -0.010 nan 8.230 nan 0.000 0.432 395 L N -0.628 120.557 121.223 -0.063 0.000 2.728 395 L HA 0.209 4.547 4.340 -0.004 0.000 0.238 395 L C 0.182 177.048 176.870 -0.007 0.000 1.143 395 L CA -0.216 54.619 54.840 -0.009 0.000 0.937 395 L CB -0.237 41.851 42.059 0.050 0.000 1.225 395 L HN 0.257 nan 8.230 nan 0.000 0.507 396 N N 0.176 118.850 118.700 -0.044 0.000 2.705 396 N HA -0.174 4.563 4.740 -0.004 0.000 0.255 396 N C -0.141 175.296 175.510 -0.121 0.000 1.008 396 N CA 0.564 53.570 53.050 -0.074 0.000 0.742 396 N CB -1.789 36.668 38.487 -0.050 0.000 0.906 396 N HN 0.300 nan 8.380 nan 0.000 0.541 397 C N 0.546 119.781 119.300 -0.109 0.000 2.633 397 C HA 0.406 4.863 4.460 -0.004 0.000 0.415 397 C C 1.317 176.101 174.990 -0.343 0.000 1.393 397 C CA -0.139 58.740 59.018 -0.231 0.000 1.700 397 C CB -0.006 27.837 27.740 0.171 0.000 2.541 397 C HN 0.493 nan 8.230 nan 0.000 0.603 398 S N 2.072 117.373 115.700 -0.666 0.000 2.537 398 S HA 0.742 5.210 4.470 -0.004 0.000 0.270 398 S C -1.438 172.869 174.600 -0.489 0.000 1.142 398 S CA -0.433 57.525 58.200 -0.404 0.000 0.870 398 S CB 1.089 64.115 63.200 -0.290 0.000 1.112 398 S HN 0.623 nan 8.310 nan 0.000 0.466 399 F N 4.034 123.771 119.950 -0.355 0.000 2.536 399 F HA 0.713 5.237 4.527 -0.004 0.000 0.322 399 F C -0.799 174.854 175.800 -0.245 0.000 1.144 399 F CA -0.443 57.384 58.000 -0.289 0.000 0.924 399 F CB 0.979 39.988 39.000 0.014 0.000 1.181 399 F HN 0.370 nan 8.300 nan 0.000 0.438 400 K N 5.081 125.153 120.400 -0.546 0.000 2.469 400 K HA 0.313 4.631 4.320 -0.004 0.000 0.254 400 K C -1.444 175.067 176.600 -0.148 0.000 0.939 400 K CA -0.666 55.487 56.287 -0.223 0.000 0.812 400 K CB 1.855 34.249 32.500 -0.176 0.000 1.301 400 K HN 0.729 nan 8.250 nan 0.000 0.433 401 C N 2.182 121.530 119.300 0.080 0.000 2.576 401 C HA 0.252 4.710 4.460 -0.004 0.000 0.401 401 C C 1.613 176.763 174.990 0.266 0.000 1.314 401 C CA 0.246 59.368 59.018 0.173 0.000 1.855 401 C CB -1.085 26.785 27.740 0.216 0.000 2.537 401 C HN 0.862 nan 8.230 nan 0.000 0.578 402 S N 3.512 119.433 115.700 0.368 0.000 2.578 402 S HA 0.237 4.704 4.470 -0.004 0.000 0.228 402 S C -0.326 174.498 174.600 0.373 0.000 1.022 402 S CA -0.148 58.275 58.200 0.371 0.000 0.967 402 S CB 0.053 63.455 63.200 0.336 0.000 0.914 402 S HN 0.932 nan 8.310 nan 0.000 0.515 403 Y N 0.130 120.563 120.300 0.222 0.000 2.480 403 Y HA 0.647 5.195 4.550 -0.004 0.000 0.329 403 Y C -1.717 174.252 175.900 0.114 0.000 1.127 403 Y CA -0.942 57.212 58.100 0.090 0.000 1.037 403 Y CB 1.811 40.192 38.460 -0.131 0.000 1.320 403 Y HN 0.052 nan 8.280 nan 0.000 0.446 404 V N 6.395 126.035 119.914 -0.456 0.000 2.925 404 V HA 0.729 4.846 4.120 -0.004 0.000 0.311 404 V C -1.702 174.050 176.094 -0.569 0.000 1.104 404 V CA -0.697 61.400 62.300 -0.339 0.000 0.954 404 V CB 2.310 34.057 31.823 -0.127 0.000 1.022 404 V HN 0.615 nan 8.190 nan 0.000 0.427 405 V N 4.818 124.524 119.914 -0.346 0.000 2.370 405 V HA 0.618 4.736 4.120 -0.004 0.000 0.283 405 V C 0.014 176.013 176.094 -0.158 0.000 1.023 405 V CA -0.194 61.958 62.300 -0.247 0.000 0.857 405 V CB 1.766 33.512 31.823 -0.128 0.000 0.985 405 V HN 0.982 nan 8.190 nan 0.000 0.443 406 T N 4.317 118.791 114.554 -0.134 0.000 2.848 406 T HA 0.389 4.737 4.350 -0.004 0.000 0.285 406 T C 0.209 174.863 174.700 -0.078 0.000 0.995 406 T CA -0.504 61.533 62.100 -0.105 0.000 0.970 406 T CB 0.927 69.743 68.868 -0.087 0.000 0.976 406 T HN 0.693 nan 8.240 nan 0.000 0.441 407 N N 1.784 120.442 118.700 -0.070 0.000 2.727 407 N HA -0.227 4.511 4.740 -0.004 0.000 0.249 407 N C 1.169 176.656 175.510 -0.039 0.000 1.048 407 N CA 1.484 54.504 53.050 -0.049 0.000 0.714 407 N CB -1.295 37.167 38.487 -0.041 0.000 0.959 407 N HN 1.341 nan 8.380 nan 0.000 0.544 408 G N -1.688 107.088 108.800 -0.040 0.000 2.196 408 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.268 408 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.268 408 G C -0.075 174.811 174.900 -0.025 0.000 0.975 408 G CA 0.577 45.662 45.100 -0.025 0.000 0.648 408 G HN 0.438 nan 8.290 nan 0.000 0.538 409 L N 1.708 122.905 121.223 -0.042 0.000 2.280 409 L HA 0.658 4.995 4.340 -0.004 0.000 0.287 409 L C 0.986 177.804 176.870 -0.088 0.000 1.023 409 L CA 0.375 55.190 54.840 -0.041 0.000 0.819 409 L CB 0.712 42.749 42.059 -0.036 0.000 1.212 409 L HN 0.203 nan 8.230 nan 0.000 0.420 410 G N 5.934 114.692 108.800 -0.071 0.000 2.380 410 G HA2 0.453 4.411 3.960 -0.004 0.000 0.262 410 G HA3 0.453 4.411 3.960 -0.004 0.000 0.262 410 G C -0.504 174.294 174.900 -0.169 0.000 1.243 410 G CA -0.303 44.670 45.100 -0.211 0.000 0.865 410 G HN 0.707 nan 8.290 nan 0.000 0.513 411 I N 0.243 120.614 120.570 -0.332 0.000 2.647 411 I HA 0.475 4.643 4.170 -0.004 0.000 0.295 411 I C -1.184 174.918 176.117 -0.025 0.000 1.078 411 I CA -1.393 59.845 61.300 -0.104 0.000 1.048 411 I CB 2.402 40.365 38.000 -0.062 0.000 1.239 411 I HN 0.200 nan 8.210 nan 0.000 0.421 412 N N 6.541 125.316 118.700 0.124 0.000 2.401 412 N HA 0.364 5.102 4.740 -0.004 0.000 0.255 412 N C -0.390 175.278 175.510 0.264 0.000 1.110 412 N CA -0.201 52.976 53.050 0.212 0.000 0.949 412 N CB 1.460 40.054 38.487 0.178 0.000 1.110 412 N HN 0.564 nan 8.380 nan 0.000 0.490 413 V N 0.123 120.195 119.914 0.264 0.000 2.881 413 V HA 0.970 5.088 4.120 -0.004 0.000 0.316 413 V C -0.472 175.839 176.094 0.363 0.000 1.070 413 V CA -0.857 61.580 62.300 0.228 0.000 0.976 413 V CB 1.292 33.173 31.823 0.096 0.000 1.038 413 V HN 0.540 nan 8.190 nan 0.000 0.446 414 F N 0.116 120.117 119.950 0.085 0.000 2.799 414 F HA 0.753 5.278 4.527 -0.004 0.000 0.316 414 F C -1.120 174.721 175.800 0.067 0.000 1.155 414 F CA -1.238 56.815 58.000 0.088 0.000 0.916 414 F CB 1.345 40.387 39.000 0.071 0.000 1.294 414 F HN 0.825 nan 8.300 nan 0.000 0.447 415 K N 0.389 120.863 120.400 0.122 0.000 2.208 415 K HA 0.736 5.053 4.320 -0.004 0.000 0.247 415 K C -1.861 174.884 176.600 0.242 0.000 0.953 415 K CA -0.748 55.559 56.287 0.034 0.000 0.837 415 K CB 2.331 34.855 32.500 0.039 0.000 1.131 415 K HN 0.705 nan 8.250 nan 0.000 0.431 416 D N 2.067 122.566 120.400 0.167 0.000 2.752 416 D HA 0.287 4.924 4.640 -0.004 0.000 0.242 416 D C -2.605 173.758 176.300 0.104 0.000 1.295 416 D CA -1.178 52.941 54.000 0.199 0.000 0.846 416 D CB 0.810 41.813 40.800 0.340 0.000 1.454 416 D HN 0.378 nan 8.370 nan 0.000 0.535 417 P HA 0.039 nan 4.420 nan 0.000 0.268 417 P C 1.187 178.511 177.300 0.039 0.000 1.204 417 P CA -0.486 62.638 63.100 0.040 0.000 0.768 417 P CB 1.494 33.211 31.700 0.028 0.000 0.842 418 V N 3.247 123.180 119.914 0.031 0.000 2.332 418 V HA -0.274 3.843 4.120 -0.004 0.000 0.248 418 V C 1.753 177.861 176.094 0.023 0.000 1.055 418 V CA 2.756 65.073 62.300 0.028 0.000 1.038 418 V CB -0.955 30.881 31.823 0.021 0.000 0.651 418 V HN 0.705 nan 8.190 nan 0.000 0.450 419 A N -1.423 121.407 122.820 0.018 0.000 2.275 419 A HA 0.180 4.498 4.320 -0.004 0.000 0.212 419 A C 0.706 178.298 177.584 0.014 0.000 1.201 419 A CA 0.765 52.810 52.037 0.014 0.000 0.843 419 A CB -0.077 18.928 19.000 0.009 0.000 0.873 419 A HN 0.584 nan 8.150 nan 0.000 0.492 420 D N -1.396 119.016 120.400 0.019 0.000 2.411 420 D HA 0.285 4.922 4.640 -0.004 0.000 0.239 420 D C -2.451 173.865 176.300 0.026 0.000 1.307 420 D CA -1.306 52.706 54.000 0.019 0.000 0.930 420 D CB 1.256 42.064 40.800 0.013 0.000 1.395 420 D HN -0.106 nan 8.370 nan 0.000 0.536 421 P HA -0.076 nan 4.420 nan 0.000 0.219 421 P C 1.138 178.456 177.300 0.030 0.000 1.146 421 P CA 0.634 63.752 63.100 0.031 0.000 0.808 421 P CB 0.381 32.095 31.700 0.024 0.000 0.779 422 N N -0.169 118.545 118.700 0.023 0.000 2.289 422 N HA -0.119 4.619 4.740 -0.004 0.000 0.184 422 N C 1.153 176.676 175.510 0.022 0.000 1.016 422 N CA 1.044 54.107 53.050 0.021 0.000 0.872 422 N CB -0.280 38.216 38.487 0.014 0.000 0.973 422 N HN 0.329 nan 8.380 nan 0.000 0.433 423 K N 0.682 121.097 120.400 0.026 0.000 2.404 423 K HA 0.076 4.393 4.320 -0.004 0.000 0.194 423 K C 0.600 177.235 176.600 0.058 0.000 1.023 423 K CA -0.276 56.029 56.287 0.029 0.000 1.094 423 K CB 0.554 33.067 32.500 0.022 0.000 0.841 423 K HN 0.103 nan 8.250 nan 0.000 0.523 424 R N 2.512 123.055 120.500 0.071 0.000 2.538 424 R HA -0.024 4.314 4.340 -0.004 0.000 0.282 424 R C -0.166 176.209 176.300 0.125 0.000 1.009 424 R CA 0.347 56.513 56.100 0.109 0.000 1.063 424 R CB 0.464 30.812 30.300 0.081 0.000 0.945 424 R HN 0.063 nan 8.270 nan 0.000 0.414 425 S N 3.198 119.014 115.700 0.194 0.000 2.681 425 S HA 0.395 4.862 4.470 -0.004 0.000 0.299 425 S C -0.543 174.189 174.600 0.221 0.000 1.113 425 S CA -1.005 57.339 58.200 0.240 0.000 1.013 425 S CB 1.789 65.149 63.200 0.266 0.000 1.076 425 S HN 0.591 nan 8.310 nan 0.000 0.534 426 K N 0.731 121.255 120.400 0.207 0.000 2.219 426 K HA 0.298 4.615 4.320 -0.004 0.000 0.258 426 K C -0.428 176.185 176.600 0.021 0.000 1.008 426 K CA -0.261 56.003 56.287 -0.037 0.000 0.928 426 K CB 0.455 32.728 32.500 -0.378 0.000 0.983 426 K HN 0.520 nan 8.250 nan 0.000 0.484 427 K N 0.939 121.308 120.400 -0.052 0.000 2.274 427 K HA 0.411 4.729 4.320 -0.004 0.000 0.262 427 K C -0.035 176.568 176.600 0.004 0.000 0.961 427 K CA -0.451 55.850 56.287 0.023 0.000 0.833 427 K CB 1.768 34.221 32.500 -0.078 0.000 1.102 427 K HN 0.843 nan 8.250 nan 0.000 0.436 428 G N 2.153 111.010 108.800 0.096 0.000 2.681 428 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.220 428 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.220 428 G C -0.917 173.878 174.900 -0.175 0.000 1.353 428 G CA -0.873 44.249 45.100 0.037 0.000 0.872 428 G HN 0.605 nan 8.290 nan 0.000 0.557 429 R N -0.483 119.721 120.500 -0.493 0.000 2.491 429 R HA 0.523 4.861 4.340 -0.004 0.000 0.283 429 R C 0.279 176.420 176.300 -0.264 0.000 1.072 429 R CA -0.058 55.635 56.100 -0.679 0.000 1.048 429 R CB 0.308 30.102 30.300 -0.844 0.000 0.983 429 R HN 0.438 nan 8.270 nan 0.000 0.450 430 L N 1.350 122.532 121.223 -0.068 0.000 2.333 430 L HA 0.571 4.909 4.340 -0.004 0.000 0.269 430 L C -0.136 176.729 176.870 -0.007 0.000 1.010 430 L CA -0.756 54.056 54.840 -0.046 0.000 0.818 430 L CB 2.096 44.099 42.059 -0.093 0.000 1.306 430 L HN 0.740 nan 8.230 nan 0.000 0.430 431 S N 1.430 117.116 115.700 -0.023 0.000 2.556 431 S HA 0.713 5.180 4.470 -0.004 0.000 0.271 431 S C -1.238 173.288 174.600 -0.124 0.000 1.135 431 S CA -0.803 57.357 58.200 -0.066 0.000 0.858 431 S CB 2.316 65.527 63.200 0.018 0.000 1.114 431 S HN 0.419 nan 8.310 nan 0.000 0.468 432 L N 1.835 122.889 121.223 -0.283 0.000 2.317 432 L HA 0.748 5.086 4.340 -0.004 0.000 0.281 432 L C -1.255 175.350 176.870 -0.441 0.000 1.024 432 L CA 0.166 54.889 54.840 -0.195 0.000 0.810 432 L CB 0.881 42.891 42.059 -0.082 0.000 1.240 432 L HN 0.951 nan 8.230 nan 0.000 0.427 433 H N 2.193 121.298 119.070 0.059 0.000 2.928 433 H HA 0.676 5.230 4.556 -0.004 0.000 0.371 433 H C -0.864 174.513 175.328 0.082 0.000 1.186 433 H CA -0.998 55.089 56.048 0.065 0.000 1.134 433 H CB 1.210 30.975 29.762 0.005 0.000 1.824 433 H HN 0.336 nan 8.280 nan 0.000 0.554 434 R N 0.959 121.562 120.500 0.172 0.000 2.390 434 R HA 0.245 4.582 4.340 -0.004 0.000 0.291 434 R C -0.156 176.228 176.300 0.140 0.000 1.070 434 R CA -0.498 55.604 56.100 0.004 0.000 1.014 434 R CB 0.306 30.590 30.300 -0.026 0.000 1.007 434 R HN 0.875 nan 8.270 nan 0.000 0.466 435 T N 0.766 115.370 114.554 0.083 0.000 2.816 435 T HA 0.284 4.632 4.350 -0.004 0.000 0.282 435 T C -1.564 173.161 174.700 0.042 0.000 0.993 435 T CA -1.429 60.772 62.100 0.169 0.000 0.994 435 T CB 0.834 69.789 68.868 0.144 0.000 1.025 435 T HN 0.338 nan 8.240 nan 0.000 0.529 436 P HA 0.080 nan 4.420 nan 0.000 0.220 436 P C 1.174 178.454 177.300 -0.034 0.000 1.148 436 P CA 0.957 64.031 63.100 -0.043 0.000 0.803 436 P CB -0.246 31.408 31.700 -0.077 0.000 0.782 437 A N -0.931 121.875 122.820 -0.024 0.000 2.259 437 A HA 0.431 4.749 4.320 -0.004 0.000 0.208 437 A C 1.620 179.173 177.584 -0.052 0.000 1.201 437 A CA 0.683 52.702 52.037 -0.030 0.000 0.824 437 A CB -1.320 17.670 19.000 -0.017 0.000 0.838 437 A HN 0.244 nan 8.150 nan 0.000 0.485 438 G N -0.596 108.160 108.800 -0.073 0.000 2.143 438 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.249 438 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.249 438 G C 0.081 174.838 174.900 -0.238 0.000 0.981 438 G CA 0.416 45.432 45.100 -0.139 0.000 0.665 438 G HN 0.676 nan 8.290 nan 0.000 0.528 439 N N -1.049 117.545 118.700 -0.177 0.000 2.514 439 N HA 0.744 5.482 4.740 -0.004 0.000 0.299 439 N C -0.264 175.055 175.510 -0.318 0.000 1.292 439 N CA -0.501 52.431 53.050 -0.196 0.000 0.963 439 N CB 0.405 38.889 38.487 -0.006 0.000 1.124 439 N HN 0.091 nan 8.380 nan 0.000 0.580 440 F N -0.126 119.852 119.950 0.046 0.000 2.492 440 F HA 0.630 5.155 4.527 -0.004 0.000 0.327 440 F C -0.026 175.790 175.800 0.027 0.000 1.079 440 F CA -0.843 57.185 58.000 0.047 0.000 0.967 440 F CB 1.427 40.452 39.000 0.041 0.000 1.169 440 F HN -0.031 nan 8.300 nan 0.000 0.472 441 V N 1.484 121.511 119.914 0.189 0.000 2.760 441 V HA 0.519 4.636 4.120 -0.004 0.000 0.309 441 V C -0.860 175.249 176.094 0.025 0.000 1.077 441 V CA -0.309 62.018 62.300 0.045 0.000 0.910 441 V CB 2.356 34.111 31.823 -0.112 0.000 1.008 441 V HN 0.788 nan 8.190 nan 0.000 0.424 442 T N 7.920 122.465 114.554 -0.015 0.000 2.733 442 T HA 0.513 4.861 4.350 -0.004 0.000 0.294 442 T C -0.196 174.452 174.700 -0.086 0.000 0.956 442 T CA -0.061 62.014 62.100 -0.041 0.000 0.987 442 T CB 0.353 69.180 68.868 -0.068 0.000 0.920 442 T HN 0.494 nan 8.240 nan 0.000 0.470 443 L N 3.848 125.035 121.223 -0.059 0.000 2.326 443 L HA 0.430 4.767 4.340 -0.004 0.000 0.278 443 L C 0.835 177.644 176.870 -0.102 0.000 1.092 443 L CA -0.539 54.232 54.840 -0.115 0.000 0.810 443 L CB 0.878 42.853 42.059 -0.140 0.000 1.153 443 L HN 0.582 nan 8.230 nan 0.000 0.439 444 E N 1.618 121.747 120.200 -0.118 0.000 2.254 444 E HA 0.243 4.590 4.350 -0.004 0.000 0.258 444 E C -0.358 176.176 176.600 -0.110 0.000 1.033 444 E CA -0.741 55.584 56.400 -0.124 0.000 0.893 444 E CB 0.863 30.486 29.700 -0.128 0.000 1.204 444 E HN 0.484 nan 8.360 nan 0.000 0.425 445 E N -0.353 119.781 120.200 -0.110 0.000 2.586 445 E HA -0.293 4.055 4.350 -0.004 0.000 0.259 445 E C 0.468 177.000 176.600 -0.114 0.000 1.107 445 E CA 0.241 56.587 56.400 -0.090 0.000 0.754 445 E CB -1.748 27.914 29.700 -0.063 0.000 1.335 445 E HN 0.995 nan 8.360 nan 0.000 0.411 446 G N 0.019 108.720 108.800 -0.166 0.000 2.168 446 G HA2 -0.432 3.526 3.960 -0.004 0.000 0.263 446 G HA3 -0.432 3.526 3.960 -0.004 0.000 0.263 446 G C 0.781 175.622 174.900 -0.098 0.000 0.977 446 G CA 0.984 45.984 45.100 -0.168 0.000 0.659 446 G HN 0.394 nan 8.290 nan 0.000 0.533 447 K N 0.195 120.546 120.400 -0.082 0.000 2.360 447 K HA 0.068 4.385 4.320 -0.004 0.000 0.201 447 K C 2.652 179.216 176.600 -0.060 0.000 1.046 447 K CA 0.883 57.132 56.287 -0.063 0.000 0.945 447 K CB -0.363 32.098 32.500 -0.066 0.000 0.750 447 K HN 0.412 nan 8.250 nan 0.000 0.464 448 G N 1.336 110.111 108.800 -0.042 0.000 2.501 448 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.220 448 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.220 448 G C 0.890 175.800 174.900 0.017 0.000 1.114 448 G CA 0.808 45.911 45.100 0.004 0.000 0.757 448 G HN 0.237 nan 8.290 nan 0.000 0.559 449 D N 0.407 120.801 120.400 -0.009 0.000 2.224 449 D HA -0.019 4.619 4.640 -0.004 0.000 0.205 449 D C 2.542 178.837 176.300 -0.008 0.000 0.965 449 D CA 0.207 54.202 54.000 -0.008 0.000 0.852 449 D CB -0.046 40.737 40.800 -0.029 0.000 0.947 449 D HN 0.315 nan 8.370 nan 0.000 0.494 450 L N 0.540 121.754 121.223 -0.016 0.000 2.265 450 L HA -0.108 4.229 4.340 -0.004 0.000 0.215 450 L C 0.616 177.481 176.870 -0.009 0.000 1.117 450 L CA 0.681 55.513 54.840 -0.013 0.000 0.782 450 L CB -0.230 41.822 42.059 -0.012 0.000 0.914 450 L HN -0.030 nan 8.230 nan 0.000 0.441 451 E N -0.089 120.107 120.200 -0.007 0.000 2.791 451 E HA -0.252 4.095 4.350 -0.004 0.000 0.271 451 E C 0.737 177.330 176.600 -0.011 0.000 1.044 451 E CA 0.889 57.291 56.400 0.003 0.000 0.814 451 E CB -1.381 28.327 29.700 0.013 0.000 1.400 451 E HN 0.645 nan 8.360 nan 0.000 0.423 452 E N -1.245 118.946 120.200 -0.015 0.000 2.481 452 E HA -0.056 4.292 4.350 -0.004 0.000 0.195 452 E C 0.639 177.140 176.600 -0.164 0.000 1.047 452 E CA 0.489 56.846 56.400 -0.071 0.000 0.867 452 E CB 0.123 29.786 29.700 -0.062 0.000 0.858 452 E HN 0.332 nan 8.360 nan 0.000 0.513 453 Y N -0.115 120.083 120.300 -0.170 0.000 2.721 453 Y HA 0.264 4.812 4.550 -0.004 0.000 0.251 453 Y C 0.811 176.682 175.900 -0.049 0.000 1.136 453 Y CA -0.058 57.939 58.100 -0.171 0.000 1.142 453 Y CB 1.155 39.389 38.460 -0.377 0.000 1.212 453 Y HN 0.073 nan 8.280 nan 0.000 0.565 454 G N 0.565 109.431 108.800 0.109 0.000 2.645 454 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.239 454 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.239 454 G C -0.492 174.562 174.900 0.256 0.000 1.331 454 G CA -0.779 44.412 45.100 0.152 0.000 0.890 454 G HN 0.113 nan 8.290 nan 0.000 0.572 455 Q N 0.447 120.370 119.800 0.205 0.000 2.306 455 Q HA 0.346 4.683 4.340 -0.004 0.000 0.241 455 Q C 0.097 176.136 176.000 0.066 0.000 0.948 455 Q CA -0.589 55.306 55.803 0.154 0.000 0.886 455 Q CB 1.196 29.979 28.738 0.074 0.000 1.227 455 Q HN 0.658 nan 8.270 nan 0.000 0.457 456 D N 1.313 121.671 120.400 -0.070 0.000 2.493 456 D HA -0.034 4.604 4.640 -0.004 0.000 0.240 456 D C 0.675 176.815 176.300 -0.267 0.000 1.142 456 D CA 0.303 54.099 54.000 -0.340 0.000 0.872 456 D CB 0.664 41.355 40.800 -0.182 0.000 1.173 456 D HN 0.426 nan 8.370 nan 0.000 0.467 457 L N 3.094 124.147 121.223 -0.284 0.000 2.558 457 L HA 0.098 4.435 4.340 -0.004 0.000 0.225 457 L C 0.731 177.373 176.870 -0.379 0.000 1.128 457 L CA -0.013 54.689 54.840 -0.229 0.000 0.868 457 L CB -0.366 41.687 42.059 -0.010 0.000 1.006 457 L HN 0.258 nan 8.230 nan 0.000 0.454 458 L N -0.097 120.941 121.223 -0.308 0.000 2.397 458 L HA 0.175 4.513 4.340 -0.004 0.000 0.271 458 L C -0.350 176.332 176.870 -0.314 0.000 1.148 458 L CA -0.157 54.536 54.840 -0.246 0.000 0.825 458 L CB 0.314 42.302 42.059 -0.118 0.000 1.117 458 L HN 0.103 nan 8.230 nan 0.000 0.456 459 H N -0.209 118.862 119.070 0.003 0.000 2.529 459 H HA 0.263 4.817 4.556 -0.004 0.000 0.348 459 H C -0.332 175.029 175.328 0.055 0.000 1.152 459 H CA -0.681 55.388 56.048 0.035 0.000 1.202 459 H CB 1.533 31.331 29.762 0.060 0.000 1.562 459 H HN 0.474 nan 8.280 nan 0.000 0.515 460 T N 2.526 117.188 114.554 0.180 0.000 2.761 460 T HA 0.056 4.404 4.350 -0.004 0.000 0.287 460 T C 1.405 176.183 174.700 0.131 0.000 0.931 460 T CA -0.041 62.140 62.100 0.135 0.000 1.164 460 T CB 0.020 68.944 68.868 0.094 0.000 0.876 460 T HN 0.561 nan 8.240 nan 0.000 0.534 461 V N 1.335 121.341 119.914 0.153 0.000 3.565 461 V HA 0.529 4.646 4.120 -0.004 0.000 0.260 461 V C 0.078 176.277 176.094 0.175 0.000 1.231 461 V CA -0.013 62.372 62.300 0.143 0.000 1.100 461 V CB -0.432 31.499 31.823 0.179 0.000 0.807 461 V HN 0.641 nan 8.190 nan 0.000 0.454 462 F N 1.011 120.969 119.950 0.013 0.000 2.574 462 F HA 0.749 5.274 4.527 -0.003 0.000 0.313 462 F C -0.754 175.049 175.800 0.005 0.000 1.130 462 F CA -0.801 57.198 58.000 -0.002 0.000 0.936 462 F CB 1.755 40.747 39.000 -0.013 0.000 1.219 462 F HN -0.068 nan 8.300 nan 0.000 0.445 463 K N 4.803 124.956 120.400 -0.412 0.000 2.565 463 K HA 0.309 4.627 4.320 -0.004 0.000 0.251 463 K C -0.848 175.512 176.600 -0.401 0.000 0.956 463 K CA -0.654 55.493 56.287 -0.234 0.000 0.809 463 K CB 1.357 33.802 32.500 -0.092 0.000 1.267 463 K HN 0.869 nan 8.250 nan 0.000 0.438 464 N N 2.665 121.222 118.700 -0.238 0.000 2.705 464 N HA -0.272 4.466 4.740 -0.004 0.000 0.255 464 N C 0.445 175.830 175.510 -0.209 0.000 1.008 464 N CA 0.757 53.690 53.050 -0.195 0.000 0.742 464 N CB -0.790 37.601 38.487 -0.161 0.000 0.906 464 N HN 1.059 nan 8.380 nan 0.000 0.541 465 G N -1.049 107.503 108.800 -0.413 0.000 2.179 465 G HA2 -0.357 3.600 3.960 -0.004 0.000 0.260 465 G HA3 -0.357 3.600 3.960 -0.004 0.000 0.260 465 G C -0.054 174.580 174.900 -0.443 0.000 0.977 465 G CA 0.746 45.687 45.100 -0.264 0.000 0.641 465 G HN 0.468 nan 8.290 nan 0.000 0.533 466 K N 0.280 120.281 120.400 -0.664 0.000 2.221 466 K HA 0.608 4.926 4.320 -0.004 0.000 0.258 466 K C -0.044 176.262 176.600 -0.490 0.000 0.944 466 K CA -0.900 55.140 56.287 -0.411 0.000 0.823 466 K CB 2.908 35.278 32.500 -0.217 0.000 1.113 466 K HN 0.009 nan 8.250 nan 0.000 0.431 467 V N 2.862 122.655 119.914 -0.202 0.000 2.470 467 V HA 0.002 4.119 4.120 -0.004 0.000 0.276 467 V C 1.249 177.292 176.094 -0.085 0.000 1.040 467 V CA 0.218 62.478 62.300 -0.066 0.000 1.008 467 V CB 0.692 32.518 31.823 0.006 0.000 0.990 467 V HN 1.024 nan 8.190 nan 0.000 0.477 468 T N 0.742 115.258 114.554 -0.064 0.000 3.001 468 T HA 0.278 4.625 4.350 -0.004 0.000 0.251 468 T C 0.343 174.999 174.700 -0.074 0.000 1.040 468 T CA -0.234 61.826 62.100 -0.068 0.000 0.985 468 T CB 0.278 69.114 68.868 -0.053 0.000 1.011 468 T HN 0.421 nan 8.240 nan 0.000 0.509 469 K N 0.625 120.976 120.400 -0.082 0.000 2.561 469 K HA 0.681 4.999 4.320 -0.004 0.000 0.254 469 K C -1.694 174.763 176.600 -0.238 0.000 0.942 469 K CA -0.338 55.843 56.287 -0.177 0.000 0.818 469 K CB 2.264 34.678 32.500 -0.143 0.000 1.306 469 K HN 0.002 nan 8.250 nan 0.000 0.435 470 S N 2.740 118.189 115.700 -0.418 0.000 2.588 470 S HA 0.761 5.229 4.470 -0.004 0.000 0.275 470 S C -1.836 172.383 174.600 -0.635 0.000 1.130 470 S CA -0.529 57.461 58.200 -0.350 0.000 0.855 470 S CB 0.503 63.608 63.200 -0.158 0.000 1.116 470 S HN 0.415 nan 8.310 nan 0.000 0.472 471 Y N 1.341 121.709 120.300 0.113 0.000 2.442 471 Y HA 0.436 4.984 4.550 -0.004 0.000 0.344 471 Y C 0.635 176.681 175.900 0.243 0.000 0.976 471 Y CA -0.814 57.381 58.100 0.158 0.000 1.040 471 Y CB 1.875 40.448 38.460 0.188 0.000 1.228 471 Y HN 0.691 nan 8.280 nan 0.000 0.451 472 S N 1.470 117.357 115.700 0.312 0.000 2.593 472 S HA 0.083 4.551 4.470 -0.004 0.000 0.269 472 S C 0.676 175.489 174.600 0.354 0.000 1.334 472 S CA -0.465 57.918 58.200 0.305 0.000 1.015 472 S CB 0.469 63.783 63.200 0.191 0.000 0.912 472 S HN 0.675 nan 8.310 nan 0.000 0.541 473 F N 1.147 121.206 119.950 0.182 0.000 2.269 473 F HA -0.052 4.472 4.527 -0.004 0.000 0.301 473 F C 1.749 177.539 175.800 -0.016 0.000 1.082 473 F CA 1.506 59.522 58.000 0.027 0.000 1.360 473 F CB -0.310 38.679 39.000 -0.019 0.000 1.041 473 F HN 0.640 nan 8.300 nan 0.000 0.512 474 D N 0.068 120.528 120.400 0.100 0.000 2.117 474 D HA -0.155 4.483 4.640 -0.004 0.000 0.198 474 D C 2.055 178.340 176.300 -0.025 0.000 0.982 474 D CA 1.357 55.368 54.000 0.018 0.000 0.828 474 D CB -0.361 40.478 40.800 0.065 0.000 0.967 474 D HN 0.444 nan 8.370 nan 0.000 0.464 475 E N 0.607 120.834 120.200 0.045 0.000 2.077 475 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 475 E C 2.384 178.972 176.600 -0.021 0.000 0.989 475 E CA 0.505 56.945 56.400 0.066 0.000 0.800 475 E CB -0.061 29.757 29.700 0.197 0.000 0.746 475 E HN 0.294 nan 8.360 nan 0.000 0.452 476 I N 0.933 121.438 120.570 -0.108 0.000 2.163 476 I HA -0.308 3.859 4.170 -0.004 0.000 0.243 476 I C 2.587 178.485 176.117 -0.365 0.000 1.085 476 I CA 1.291 62.433 61.300 -0.264 0.000 1.347 476 I CB -0.244 37.496 38.000 -0.433 0.000 1.044 476 I HN 0.037 nan 8.210 nan 0.000 0.408 477 R N 0.561 120.773 120.500 -0.480 0.000 2.091 477 R HA -0.222 4.116 4.340 -0.004 0.000 0.238 477 R C 2.375 178.531 176.300 -0.240 0.000 1.136 477 R CA 1.507 57.359 56.100 -0.413 0.000 0.959 477 R CB -0.372 29.702 30.300 -0.377 0.000 0.856 477 R HN 0.328 nan 8.270 nan 0.000 0.437 478 K N 1.060 121.364 120.400 -0.160 0.000 2.026 478 K HA -0.158 4.160 4.320 -0.004 0.000 0.208 478 K C 1.555 178.102 176.600 -0.089 0.000 1.048 478 K CA 1.844 58.073 56.287 -0.096 0.000 0.929 478 K CB -0.118 32.357 32.500 -0.042 0.000 0.713 478 K HN 0.249 nan 8.250 nan 0.000 0.439 479 N N -0.232 118.428 118.700 -0.066 0.000 2.223 479 N HA -0.147 4.591 4.740 -0.004 0.000 0.185 479 N C 1.371 176.818 175.510 -0.105 0.000 1.016 479 N CA 0.836 53.856 53.050 -0.049 0.000 0.863 479 N CB -0.034 38.511 38.487 0.096 0.000 0.983 479 N HN 0.238 nan 8.380 nan 0.000 0.429 480 A N 0.495 123.233 122.820 -0.137 0.000 2.275 480 A HA 0.058 4.375 4.320 -0.004 0.000 0.212 480 A C 0.646 178.135 177.584 -0.157 0.000 1.201 480 A CA -0.147 51.799 52.037 -0.151 0.000 0.843 480 A CB 0.136 19.008 19.000 -0.213 0.000 0.873 480 A HN 0.248 nan 8.150 nan 0.000 0.492 481 Q N 0.165 119.873 119.800 -0.153 0.000 2.354 481 Q HA 0.125 4.462 4.340 -0.004 0.000 0.310 481 Q C -0.412 175.516 176.000 -0.119 0.000 1.104 481 Q CA 0.293 56.009 55.803 -0.144 0.000 0.968 481 Q CB 0.390 29.058 28.738 -0.117 0.000 1.251 481 Q HN 0.520 nan 8.270 nan 0.000 0.411 482 L N 2.132 123.283 121.223 -0.119 0.000 2.464 482 L HA -0.014 4.324 4.340 -0.004 0.000 0.264 482 L C 1.510 178.337 176.870 -0.071 0.000 1.199 482 L CA -0.680 54.107 54.840 -0.089 0.000 0.818 482 L CB 0.149 42.155 42.059 -0.088 0.000 1.102 482 L HN 0.693 nan 8.230 nan 0.000 0.473 483 N N 2.084 120.752 118.700 -0.054 0.000 2.094 483 N HA -0.147 4.591 4.740 -0.004 0.000 0.191 483 N C 0.844 176.327 175.510 -0.044 0.000 1.023 483 N CA 1.249 54.271 53.050 -0.046 0.000 0.857 483 N CB -0.419 38.047 38.487 -0.035 0.000 1.013 483 N HN 0.683 nan 8.380 nan 0.000 0.426 484 I N 0.000 120.544 120.570 -0.044 0.000 2.984 484 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 484 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 484 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 484 I HN 0.000 nan 8.210 nan 0.000 0.494