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 3dhf_1_A DATA FIRST_RESID 9 DATA SEQUENCE FNILLATDSY KVTHYKQYPP NTSKVYSYFE CREXXXXXXX XXXXXYEETV DATA SEQUENCE FYGLQYILNK YLKGKVVTKE KIQEAKDVYK EHFQDDVFNE KGWNYILEKY DATA SEQUENCE DGHLPIEIKA VPEGFVIPRG NVLFTVENTD PECYWLTNWI ETILVQSWYP DATA SEQUENCE ITVATNSREQ KKILAKYLLE TSGNLDGLEY KLHDFGYRGV SSQETAGIGA DATA SEQUENCE SAHLVNFKGT DTVAGLALIK KYYGTKDPVP GYSVPAAEHS TITAWGKDHE DATA SEQUENCE KDAFEHIVTQ FSSVPVSVVS DSYDIYNACE KIWGEDLRHL IVSRSTQAPL DATA SEQUENCE IIRPDSGNPL DTVLKVLEIL 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 0.000 175.809 175.800 0.015 0.000 0.967 9 F CA 0.000 58.026 58.000 0.044 0.000 1.383 9 F CB 0.000 39.085 39.000 0.142 0.000 1.145 10 N N 6.050 124.287 118.700 -0.771 0.000 2.491 10 N HA 0.252 6.142 4.740 1.916 0.000 0.274 10 N C 0.117 175.153 175.510 -0.789 0.000 1.023 10 N CA -0.469 52.242 53.050 -0.564 0.000 0.902 10 N CB 1.452 39.720 38.487 -0.364 0.000 1.267 10 N HN 0.781 nan 8.380 nan 0.000 0.503 11 I N 3.761 124.037 120.570 -0.491 0.000 2.567 11 I HA -0.051 5.269 4.170 1.916 0.000 0.257 11 I C 1.204 177.317 176.117 -0.006 0.000 1.184 11 I CA 0.952 62.145 61.300 -0.178 0.000 1.451 11 I CB 0.020 38.125 38.000 0.174 0.000 1.089 11 I HN 0.595 nan 8.210 nan 0.000 0.441 12 L N -0.434 120.641 121.223 -0.246 0.000 2.376 12 L HA -0.026 5.464 4.340 1.916 0.000 0.219 12 L C 1.701 178.728 176.870 0.261 0.000 1.133 12 L CA 1.233 56.017 54.840 -0.094 0.000 0.816 12 L CB -0.535 41.235 42.059 -0.480 0.000 0.933 12 L HN 0.186 nan 8.230 nan 0.000 0.449 13 L N -1.079 120.119 121.223 -0.041 0.000 2.910 13 L HA 0.344 5.834 4.340 1.916 0.000 0.252 13 L C 0.931 177.739 176.870 -0.103 0.000 1.195 13 L CA -0.113 54.672 54.840 -0.092 0.000 1.003 13 L CB 0.104 41.987 42.059 -0.294 0.000 1.328 13 L HN 0.103 nan 8.230 nan 0.000 0.540 14 A N -0.402 122.391 122.820 -0.045 0.000 2.911 14 A HA 0.490 5.960 4.320 1.916 0.000 0.304 14 A C 0.149 177.738 177.584 0.007 0.000 1.144 14 A CA -0.067 51.937 52.037 -0.054 0.000 0.988 14 A CB 0.255 19.196 19.000 -0.099 0.000 1.141 14 A HN 0.123 nan 8.150 nan 0.000 0.552 15 T N -0.756 113.755 114.554 -0.071 0.000 2.901 15 T HA 0.371 5.871 4.350 1.916 0.000 0.293 15 T C -1.286 173.338 174.700 -0.127 0.000 1.084 15 T CA -0.572 61.398 62.100 -0.218 0.000 1.008 15 T CB 1.059 69.472 68.868 -0.758 0.000 1.170 15 T HN 0.293 nan 8.240 nan 0.000 0.509 16 D N 2.006 122.367 120.400 -0.064 0.000 2.455 16 D HA 0.117 5.907 4.640 1.916 0.000 0.241 16 D C 1.166 177.511 176.300 0.075 0.000 1.138 16 D CA 0.240 54.277 54.000 0.061 0.000 0.877 16 D CB 1.377 42.334 40.800 0.262 0.000 1.187 16 D HN 0.508 nan 8.370 nan 0.000 0.451 17 S N 1.788 117.561 115.700 0.121 0.000 2.380 17 S HA -0.258 5.362 4.470 1.916 0.000 0.229 17 S C 1.886 176.676 174.600 0.316 0.000 1.043 17 S CA 1.341 59.670 58.200 0.216 0.000 1.038 17 S CB -0.522 62.820 63.200 0.237 0.000 0.872 17 S HN 0.713 nan 8.310 nan 0.000 0.456 18 Y N 1.226 121.538 120.300 0.019 0.000 2.315 18 Y HA -0.020 5.680 4.550 1.916 0.000 0.288 18 Y C 1.893 177.461 175.900 -0.554 0.000 1.154 18 Y CA 0.797 58.857 58.100 -0.068 0.000 1.229 18 Y CB -0.470 38.019 38.460 0.049 0.000 0.980 18 Y HN 0.105 nan 8.280 nan 0.000 0.540 19 K N 0.914 120.937 120.400 -0.627 0.000 2.280 19 K HA -0.086 5.384 4.320 1.916 0.000 0.202 19 K C 1.879 178.168 176.600 -0.518 0.000 1.047 19 K CA 1.239 56.935 56.287 -0.986 0.000 0.942 19 K CB -0.155 31.994 32.500 -0.586 0.000 0.739 19 K HN 0.245 nan 8.250 nan 0.000 0.457 20 V N 1.365 121.046 119.914 -0.389 0.000 2.568 20 V HA -0.237 5.033 4.120 1.916 0.000 0.253 20 V C 2.285 178.411 176.094 0.052 0.000 1.072 20 V CA 2.285 64.520 62.300 -0.109 0.000 1.084 20 V CB -0.848 30.819 31.823 -0.261 0.000 0.676 20 V HN 0.555 nan 8.190 nan 0.000 0.469 21 T N -4.154 110.330 114.554 -0.117 0.000 3.086 21 T HA 0.042 5.542 4.350 1.916 0.000 0.250 21 T C 1.376 176.093 174.700 0.030 0.000 1.074 21 T CA 0.314 62.369 62.100 -0.076 0.000 0.988 21 T CB -0.478 68.288 68.868 -0.169 0.000 0.988 21 T HN 0.618 nan 8.240 nan 0.000 0.530 22 H N 0.092 119.192 119.070 0.050 0.000 2.462 22 H HA 0.033 5.738 4.556 1.916 0.000 0.292 22 H C 1.937 177.341 175.328 0.127 0.000 1.049 22 H CA 1.326 57.361 56.048 -0.022 0.000 1.334 22 H CB -0.156 29.596 29.762 -0.015 0.000 1.404 22 H HN 0.705 nan 8.280 nan 0.000 0.544 23 Y N 1.267 121.737 120.300 0.283 0.000 2.333 23 Y HA -0.086 5.613 4.550 1.916 0.000 0.290 23 Y C 1.497 177.563 175.900 0.277 0.000 1.144 23 Y CA 0.667 58.960 58.100 0.321 0.000 1.228 23 Y CB -0.197 38.212 38.460 -0.085 0.000 0.985 23 Y HN -0.108 nan 8.280 nan 0.000 0.542 24 K N 0.299 120.346 120.400 -0.589 0.000 2.444 24 K HA 0.038 5.508 4.320 1.916 0.000 0.193 24 K C 1.245 177.735 176.600 -0.182 0.000 1.024 24 K CA 0.579 56.597 56.287 -0.447 0.000 1.077 24 K CB 0.074 32.225 32.500 -0.580 0.000 0.833 24 K HN 0.594 nan 8.250 nan 0.000 0.517 25 Q N -0.960 118.766 119.800 -0.124 0.000 2.353 25 Q HA 0.104 5.593 4.340 1.916 0.000 0.240 25 Q C -0.162 175.744 176.000 -0.157 0.000 0.868 25 Q CA -0.084 55.616 55.803 -0.172 0.000 0.944 25 Q CB 0.366 28.943 28.738 -0.268 0.000 1.104 25 Q HN 0.217 nan 8.270 nan 0.000 0.531 26 Y N 2.247 122.572 120.300 0.041 0.000 2.426 26 Y HA 0.052 5.752 4.550 1.916 0.000 0.344 26 Y C -1.779 174.090 175.900 -0.051 0.000 1.256 26 Y CA -1.830 56.286 58.100 0.026 0.000 1.451 26 Y CB -0.106 38.437 38.460 0.139 0.000 1.342 26 Y HN 0.016 nan 8.280 nan 0.000 0.600 27 P HA 0.031 nan 4.420 nan 0.000 0.265 27 P C -2.513 174.753 177.300 -0.055 0.000 1.193 27 P CA -0.809 62.291 63.100 -0.001 0.000 0.765 27 P CB 0.048 31.740 31.700 -0.014 0.000 0.823 28 P HA -0.015 nan 4.420 nan 0.000 0.268 28 P C 0.042 177.271 177.300 -0.118 0.000 1.208 28 P CA 0.470 63.516 63.100 -0.090 0.000 0.777 28 P CB 0.160 31.826 31.700 -0.057 0.000 0.875 29 N N -2.013 116.600 118.700 -0.145 0.000 2.776 29 N HA -0.121 5.769 4.740 1.916 0.000 0.250 29 N C -0.748 174.657 175.510 -0.174 0.000 1.112 29 N CA 1.017 53.987 53.050 -0.133 0.000 0.733 29 N CB -2.103 36.334 38.487 -0.083 0.000 1.097 29 N HN 0.369 nan 8.380 nan 0.000 0.558 30 T N 0.270 114.648 114.554 -0.294 0.000 2.771 30 T HA 0.361 5.860 4.350 1.916 0.000 0.291 30 T C 1.359 175.878 174.700 -0.302 0.000 0.954 30 T CA 0.068 61.986 62.100 -0.304 0.000 1.045 30 T CB 1.267 69.923 68.868 -0.354 0.000 0.917 30 T HN 0.296 nan 8.240 nan 0.000 0.484 31 S N 2.102 117.720 115.700 -0.136 0.000 2.512 31 S HA 0.286 5.906 4.470 1.916 0.000 0.216 31 S C 0.361 174.972 174.600 0.018 0.000 1.006 31 S CA -0.458 57.721 58.200 -0.035 0.000 0.915 31 S CB 0.138 63.325 63.200 -0.022 0.000 0.824 31 S HN 0.516 nan 8.310 nan 0.000 0.497 32 K N 0.848 121.240 120.400 -0.013 0.000 2.535 32 K HA 0.624 6.094 4.320 1.916 0.000 0.251 32 K C -2.053 174.549 176.600 0.003 0.000 0.942 32 K CA -0.483 55.820 56.287 0.027 0.000 0.798 32 K CB 2.238 34.769 32.500 0.052 0.000 1.267 32 K HN -0.003 nan 8.250 nan 0.000 0.434 33 V N 5.161 125.099 119.914 0.040 0.000 2.487 33 V HA 0.464 5.734 4.120 1.916 0.000 0.298 33 V C -1.463 174.742 176.094 0.185 0.000 1.028 33 V CA -0.741 61.588 62.300 0.048 0.000 0.860 33 V CB 1.310 33.080 31.823 -0.089 0.000 0.991 33 V HN 0.781 nan 8.190 nan 0.000 0.427 34 Y N 3.621 123.986 120.300 0.108 0.000 2.361 34 Y HA 0.754 6.454 4.550 1.916 0.000 0.337 34 Y C -0.103 175.863 175.900 0.111 0.000 0.965 34 Y CA -0.045 58.142 58.100 0.145 0.000 1.091 34 Y CB 2.056 40.666 38.460 0.249 0.000 1.182 34 Y HN 0.631 nan 8.280 nan 0.000 0.450 35 S N 4.808 120.353 115.700 -0.259 0.000 2.627 35 S HA 0.620 6.239 4.470 1.916 0.000 0.283 35 S C -1.877 172.372 174.600 -0.586 0.000 1.127 35 S CA -0.724 57.258 58.200 -0.363 0.000 0.863 35 S CB 1.800 64.717 63.200 -0.472 0.000 1.121 35 S HN 0.705 nan 8.310 nan 0.000 0.479 36 Y N -0.442 119.371 120.300 -0.811 0.000 2.597 36 Y HA 0.814 6.513 4.550 1.916 0.000 0.340 36 Y C -1.777 173.752 175.900 -0.619 0.000 1.097 36 Y CA -1.497 56.228 58.100 -0.625 0.000 1.037 36 Y CB 0.884 39.143 38.460 -0.335 0.000 1.305 36 Y HN 0.593 nan 8.280 nan 0.000 0.463 37 F N 3.044 122.493 119.950 -0.834 0.000 2.469 37 F HA 0.654 6.330 4.527 1.915 0.000 0.332 37 F C -0.782 174.804 175.800 -0.355 0.000 1.103 37 F CA -0.319 57.258 58.000 -0.706 0.000 0.979 37 F CB 1.403 39.697 39.000 -1.177 0.000 1.137 37 F HN 0.794 nan 8.300 nan 0.000 0.463 38 E N 3.425 123.247 120.200 -0.629 0.000 2.429 38 E HA 0.452 5.952 4.350 1.916 0.000 0.276 38 E C -1.833 174.505 176.600 -0.436 0.000 0.953 38 E CA -1.166 55.081 56.400 -0.254 0.000 0.787 38 E CB 1.471 31.183 29.700 0.019 0.000 1.307 38 E HN 0.510 nan 8.360 nan 0.000 0.458 39 C N 2.146 121.374 119.300 -0.120 0.000 2.116 39 C HA 0.387 5.996 4.460 1.916 0.000 0.367 39 C C 0.500 175.467 174.990 -0.038 0.000 1.039 39 C CA -0.489 58.490 59.018 -0.064 0.000 1.465 39 C CB -1.569 26.221 27.740 0.083 0.000 1.783 39 C HN 0.606 nan 8.230 nan 0.000 0.470 40 R N 2.123 122.577 120.500 -0.078 0.000 2.623 40 R HA 0.076 5.566 4.340 1.916 0.000 0.271 40 R C 0.672 176.970 176.300 -0.002 0.000 1.043 40 R CA 0.325 56.405 56.100 -0.034 0.000 1.083 40 R CB 0.557 30.824 30.300 -0.054 0.000 0.974 40 R HN 0.702 nan 8.270 nan 0.000 0.436 55 E N 1.274 121.548 120.200 0.124 0.000 2.274 55 E HA -0.087 5.413 4.350 1.916 0.000 0.194 55 E C 0.357 177.014 176.600 0.095 0.000 0.996 55 E CA 0.954 57.411 56.400 0.095 0.000 0.840 55 E CB 0.456 30.191 29.700 0.058 0.000 0.772 55 E HN 0.700 nan 8.360 nan 0.000 0.491 56 E N 0.490 120.754 120.200 0.107 0.000 2.356 56 E HA 0.355 5.855 4.350 1.916 0.000 0.275 56 E C -0.793 175.873 176.600 0.110 0.000 0.904 56 E CA -0.884 55.566 56.400 0.083 0.000 0.757 56 E CB 1.810 31.544 29.700 0.057 0.000 1.232 56 E HN -0.097 nan 8.360 nan 0.000 0.442 57 T N -1.133 113.480 114.554 0.099 0.000 2.863 57 T HA 0.456 5.955 4.350 1.916 0.000 0.285 57 T C -0.229 174.551 174.700 0.134 0.000 1.009 57 T CA -0.810 61.371 62.100 0.136 0.000 0.989 57 T CB 1.379 70.352 68.868 0.175 0.000 1.004 57 T HN 0.291 nan 8.240 nan 0.000 0.455 58 V N 4.040 124.029 119.914 0.126 0.000 2.427 58 V HA 0.286 5.556 4.120 1.916 0.000 0.268 58 V C -0.077 176.136 176.094 0.199 0.000 1.046 58 V CA -0.668 61.702 62.300 0.117 0.000 0.970 58 V CB -0.298 31.544 31.823 0.032 0.000 1.001 58 V HN 0.856 nan 8.190 nan 0.000 0.476 59 F N 7.869 127.876 119.950 0.095 0.000 2.438 59 F HA 0.524 6.200 4.527 1.915 0.000 0.360 59 F C -0.573 175.302 175.800 0.126 0.000 1.118 59 F CA -0.591 57.474 58.000 0.109 0.000 1.164 59 F CB 0.085 39.141 39.000 0.094 0.000 1.131 59 F HN 0.525 nan 8.300 nan 0.000 0.527 60 Y N 4.335 124.220 120.300 -0.691 0.000 2.482 60 Y HA 0.527 6.228 4.550 1.919 0.000 0.334 60 Y C 0.072 175.655 175.900 -0.529 0.000 1.091 60 Y CA -0.695 57.073 58.100 -0.553 0.000 1.027 60 Y CB 1.919 40.183 38.460 -0.327 0.000 1.306 60 Y HN 0.707 nan 8.280 nan 0.000 0.446 61 G N 3.397 111.426 108.800 -1.284 0.000 2.284 61 G HA2 -0.261 4.848 3.960 1.916 0.000 0.201 61 G HA3 -0.261 4.848 3.960 1.916 0.000 0.201 61 G C 0.471 175.095 174.900 -0.460 0.000 0.998 61 G CA 0.161 44.685 45.100 -0.959 0.000 0.651 61 G HN 0.939 nan 8.290 nan 0.000 0.489 62 L N 1.409 122.326 121.223 -0.510 0.000 2.046 62 L HA 0.105 5.594 4.340 1.916 0.000 0.208 62 L C 2.655 179.399 176.870 -0.209 0.000 1.077 62 L CA 3.303 57.931 54.840 -0.355 0.000 0.747 62 L CB -0.588 41.271 42.059 -0.333 0.000 0.896 62 L HN 0.521 nan 8.230 nan 0.000 0.432 63 Q N -1.982 117.748 119.800 -0.116 0.000 2.135 63 Q HA -0.300 5.190 4.340 1.916 0.000 0.204 63 Q C 2.237 178.087 176.000 -0.251 0.000 0.981 63 Q CA 2.037 57.763 55.803 -0.128 0.000 0.856 63 Q CB -0.435 28.239 28.738 -0.107 0.000 0.902 63 Q HN 0.672 nan 8.270 nan 0.000 0.425 64 Y N 0.733 120.792 120.300 -0.402 0.000 2.097 64 Y HA -0.261 5.440 4.550 1.918 0.000 0.282 64 Y C 1.740 177.315 175.900 -0.542 0.000 1.152 64 Y CA 2.075 59.811 58.100 -0.606 0.000 1.136 64 Y CB -0.266 37.900 38.460 -0.491 0.000 0.975 64 Y HN 0.121 nan 8.280 nan 0.000 0.498 65 I N -0.229 120.127 120.570 -0.357 0.000 2.226 65 I HA -0.334 4.986 4.170 1.916 0.000 0.245 65 I C 2.373 178.301 176.117 -0.315 0.000 1.100 65 I CA 1.289 62.398 61.300 -0.319 0.000 1.374 65 I CB -0.499 37.423 38.000 -0.129 0.000 1.057 65 I HN 0.276 nan 8.210 nan 0.000 0.413 66 L N 0.377 121.446 121.223 -0.257 0.000 2.012 66 L HA -0.243 5.247 4.340 1.916 0.000 0.210 66 L C 2.359 179.165 176.870 -0.108 0.000 1.073 66 L CA 1.501 56.243 54.840 -0.164 0.000 0.748 66 L CB -0.816 41.220 42.059 -0.039 0.000 0.891 66 L HN 0.372 nan 8.230 nan 0.000 0.431 67 N N 0.082 118.678 118.700 -0.173 0.000 2.135 67 N HA -0.177 5.712 4.740 1.916 0.000 0.186 67 N C 1.868 177.248 175.510 -0.217 0.000 1.027 67 N CA 1.121 54.108 53.050 -0.105 0.000 0.849 67 N CB -0.013 38.495 38.487 0.035 0.000 1.002 67 N HN 0.311 nan 8.380 nan 0.000 0.425 68 K N -0.197 119.859 120.400 -0.573 0.000 2.103 68 K HA -0.083 5.387 4.320 1.916 0.000 0.204 68 K C 0.971 177.055 176.600 -0.860 0.000 1.052 68 K CA 1.217 56.983 56.287 -0.868 0.000 0.945 68 K CB 0.141 31.620 32.500 -1.701 0.000 0.722 68 K HN 0.252 nan 8.250 nan 0.000 0.443 69 Y N -1.570 118.485 120.300 -0.409 0.000 2.512 69 Y HA 0.181 5.881 4.550 1.916 0.000 0.268 69 Y C 1.512 177.355 175.900 -0.096 0.000 1.102 69 Y CA -0.425 57.443 58.100 -0.386 0.000 1.261 69 Y CB 0.740 38.886 38.460 -0.522 0.000 1.250 69 Y HN -0.124 nan 8.280 nan 0.000 0.506 70 L N 0.506 121.747 121.223 0.029 0.000 2.537 70 L HA 0.127 5.617 4.340 1.916 0.000 0.224 70 L C 0.551 177.556 176.870 0.225 0.000 1.065 70 L CA 0.121 54.983 54.840 0.036 0.000 0.860 70 L CB 0.228 42.106 42.059 -0.302 0.000 1.086 70 L HN 0.015 nan 8.230 nan 0.000 0.482 71 K N 0.462 121.004 120.400 0.238 0.000 2.098 71 K HA 0.589 6.059 4.320 1.916 0.000 0.257 71 K C 0.519 177.131 176.600 0.019 0.000 0.999 71 K CA 0.175 56.623 56.287 0.267 0.000 0.924 71 K CB 1.205 33.814 32.500 0.182 0.000 1.028 71 K HN 0.014 nan 8.250 nan 0.000 0.466 72 G N 1.048 109.758 108.800 -0.151 0.000 2.642 72 G HA2 -0.323 4.787 3.960 1.916 0.000 0.231 72 G HA3 -0.323 4.787 3.960 1.916 0.000 0.231 72 G C -1.049 173.392 174.900 -0.764 0.000 1.338 72 G CA 0.097 44.928 45.100 -0.448 0.000 0.883 72 G HN 0.877 nan 8.290 nan 0.000 0.570 73 K N 0.376 120.483 120.400 -0.488 0.000 2.278 73 K HA 0.439 5.909 4.320 1.916 0.000 0.289 73 K C 1.415 177.985 176.600 -0.050 0.000 1.080 73 K CA 0.303 56.462 56.287 -0.215 0.000 0.934 73 K CB 0.279 32.788 32.500 0.015 0.000 1.093 73 K HN 1.260 nan 8.250 nan 0.000 0.459 74 V N 1.453 121.373 119.914 0.010 0.000 3.578 74 V HA 0.218 5.487 4.120 1.916 0.000 0.290 74 V C 0.047 176.190 176.094 0.082 0.000 1.376 74 V CA -0.389 61.962 62.300 0.085 0.000 1.083 74 V CB 0.592 32.504 31.823 0.149 0.000 0.911 74 V HN 0.248 nan 8.190 nan 0.000 0.433 75 V N 2.128 122.106 119.914 0.106 0.000 2.495 75 V HA 0.782 6.052 4.120 1.916 0.000 0.298 75 V C 0.151 176.295 176.094 0.083 0.000 1.031 75 V CA 0.492 62.854 62.300 0.103 0.000 0.871 75 V CB 1.530 33.504 31.823 0.252 0.000 0.988 75 V HN 0.666 nan 8.190 nan 0.000 0.432 76 T N 0.514 115.095 114.554 0.044 0.000 2.883 76 T HA 0.474 5.974 4.350 1.916 0.000 0.296 76 T C 0.550 175.273 174.700 0.038 0.000 1.117 76 T CA -0.671 61.455 62.100 0.043 0.000 1.006 76 T CB 2.155 71.036 68.868 0.023 0.000 1.191 76 T HN 0.430 nan 8.240 nan 0.000 0.508 77 K N 0.731 121.155 120.400 0.040 0.000 2.103 77 K HA -0.123 5.346 4.320 1.916 0.000 0.207 77 K C 1.710 178.321 176.600 0.019 0.000 1.048 77 K CA 2.009 58.320 56.287 0.040 0.000 0.930 77 K CB -0.586 31.935 32.500 0.035 0.000 0.716 77 K HN 0.682 nan 8.250 nan 0.000 0.444 78 E N 0.491 120.692 120.200 0.001 0.000 2.072 78 E HA -0.080 5.419 4.350 1.916 0.000 0.191 78 E C 1.843 178.413 176.600 -0.050 0.000 0.985 78 E CA 1.419 57.806 56.400 -0.020 0.000 0.801 78 E CB -0.030 29.657 29.700 -0.021 0.000 0.750 78 E HN 0.322 nan 8.360 nan 0.000 0.452 79 K N 0.130 120.494 120.400 -0.058 0.000 2.097 79 K HA -0.060 5.410 4.320 1.916 0.000 0.205 79 K C 2.110 178.630 176.600 -0.134 0.000 1.050 79 K CA 1.017 57.235 56.287 -0.115 0.000 0.938 79 K CB -0.164 32.262 32.500 -0.123 0.000 0.718 79 K HN 0.122 nan 8.250 nan 0.000 0.442 80 I N 0.894 121.433 120.570 -0.052 0.000 2.179 80 I HA -0.306 5.014 4.170 1.916 0.000 0.242 80 I C 2.657 178.777 176.117 0.004 0.000 1.088 80 I CA 1.158 62.481 61.300 0.038 0.000 1.357 80 I CB -0.208 37.883 38.000 0.151 0.000 1.051 80 I HN 0.149 nan 8.210 nan 0.000 0.409 81 Q N 1.112 120.907 119.800 -0.008 0.000 2.096 81 Q HA -0.277 5.213 4.340 1.916 0.000 0.204 81 Q C 1.953 177.885 176.000 -0.114 0.000 0.982 81 Q CA 1.966 57.751 55.803 -0.030 0.000 0.850 81 Q CB -0.166 28.564 28.738 -0.015 0.000 0.901 81 Q HN 0.392 nan 8.270 nan 0.000 0.422 82 E N -0.477 119.633 120.200 -0.151 0.000 2.072 82 E HA -0.093 5.407 4.350 1.916 0.000 0.191 82 E C 1.703 178.101 176.600 -0.336 0.000 0.985 82 E CA 1.496 57.773 56.400 -0.204 0.000 0.801 82 E CB -0.575 29.013 29.700 -0.186 0.000 0.750 82 E HN 0.391 nan 8.360 nan 0.000 0.452 83 A N 1.114 123.673 122.820 -0.435 0.000 1.877 83 A HA -0.238 5.232 4.320 1.916 0.000 0.216 83 A C 2.205 179.299 177.584 -0.817 0.000 1.186 83 A CA 2.027 53.626 52.037 -0.729 0.000 0.620 83 A CB -0.701 17.876 19.000 -0.705 0.000 0.822 83 A HN 0.296 nan 8.150 nan 0.000 0.443 84 K N -0.542 119.432 120.400 -0.710 0.000 2.044 84 K HA -0.250 5.220 4.320 1.916 0.000 0.210 84 K C 1.395 177.910 176.600 -0.141 0.000 1.049 84 K CA 2.001 58.080 56.287 -0.346 0.000 0.927 84 K CB -0.263 32.249 32.500 0.022 0.000 0.713 84 K HN 0.407 nan 8.250 nan 0.000 0.443 85 D N 0.072 120.378 120.400 -0.156 0.000 2.117 85 D HA -0.122 5.667 4.640 1.916 0.000 0.198 85 D C 1.998 178.227 176.300 -0.118 0.000 0.982 85 D CA 0.979 54.921 54.000 -0.096 0.000 0.828 85 D CB -0.193 40.550 40.800 -0.097 0.000 0.967 85 D HN 0.056 nan 8.370 nan 0.000 0.464 86 V N 0.359 120.121 119.914 -0.254 0.000 2.307 86 V HA -0.249 5.021 4.120 1.916 0.000 0.245 86 V C 2.076 178.075 176.094 -0.158 0.000 1.045 86 V CA 1.435 63.556 62.300 -0.299 0.000 1.024 86 V CB -0.705 30.799 31.823 -0.531 0.000 0.651 86 V HN 0.273 nan 8.190 nan 0.000 0.449 87 Y N 0.163 120.453 120.300 -0.017 0.000 2.293 87 Y HA -0.232 5.468 4.550 1.916 0.000 0.291 87 Y C 2.535 178.602 175.900 0.278 0.000 1.137 87 Y CA 1.464 59.690 58.100 0.211 0.000 1.202 87 Y CB -0.144 38.464 38.460 0.247 0.000 0.990 87 Y HN 0.179 nan 8.280 nan 0.000 0.537 88 K N 0.731 121.298 120.400 0.279 0.000 2.063 88 K HA -0.184 5.286 4.320 1.916 0.000 0.208 88 K C 1.662 178.372 176.600 0.184 0.000 1.048 88 K CA 1.725 58.144 56.287 0.219 0.000 0.928 88 K CB -0.000 32.578 32.500 0.130 0.000 0.713 88 K HN 0.136 nan 8.250 nan 0.000 0.442 89 E N -0.796 119.483 120.200 0.133 0.000 2.122 89 E HA -0.147 5.353 4.350 1.916 0.000 0.190 89 E C 2.023 178.688 176.600 0.109 0.000 0.977 89 E CA 0.959 57.414 56.400 0.092 0.000 0.820 89 E CB -0.462 29.262 29.700 0.040 0.000 0.770 89 E HN 0.495 nan 8.360 nan 0.000 0.462 90 H N -0.105 118.970 119.070 0.008 0.000 2.352 90 H HA -0.078 5.628 4.556 1.916 0.000 0.299 90 H C 1.392 176.611 175.328 -0.182 0.000 1.097 90 H CA 1.590 57.569 56.048 -0.115 0.000 1.311 90 H CB -0.233 29.440 29.762 -0.148 0.000 1.377 90 H HN 0.059 nan 8.280 nan 0.000 0.504 91 F N -0.220 119.763 119.950 0.054 0.000 2.746 91 F HA 0.108 5.784 4.527 1.916 0.000 0.297 91 F C 0.755 176.556 175.800 0.002 0.000 1.113 91 F CA 0.151 58.137 58.000 -0.025 0.000 1.367 91 F CB 0.470 39.498 39.000 0.046 0.000 1.111 91 F HN 0.004 nan 8.300 nan 0.000 0.590 92 Q N 1.327 121.235 119.800 0.181 0.000 2.475 92 Q HA -0.265 5.225 4.340 1.916 0.000 0.280 92 Q C -0.929 175.150 176.000 0.132 0.000 1.234 92 Q CA 1.407 57.282 55.803 0.120 0.000 0.873 92 Q CB -1.885 26.894 28.738 0.070 0.000 1.256 92 Q HN 0.656 nan 8.270 nan 0.000 0.475 93 D N -1.593 118.913 120.400 0.176 0.000 2.728 93 D HA 0.136 5.926 4.640 1.916 0.000 0.249 93 D C -1.175 175.215 176.300 0.151 0.000 1.225 93 D CA -0.501 53.579 54.000 0.134 0.000 0.748 93 D CB 0.778 41.643 40.800 0.108 0.000 1.326 93 D HN -0.076 nan 8.370 nan 0.000 0.426 94 D N 2.088 122.555 120.400 0.111 0.000 2.706 94 D HA 0.068 5.858 4.640 1.916 0.000 0.236 94 D C 1.707 178.092 176.300 0.142 0.000 1.231 94 D CA 0.146 54.233 54.000 0.144 0.000 0.828 94 D CB 0.497 41.375 40.800 0.130 0.000 1.015 94 D HN 0.318 nan 8.370 nan 0.000 0.484 95 V N -1.038 118.913 119.914 0.061 0.000 2.982 95 V HA -0.084 5.186 4.120 1.916 0.000 0.265 95 V C 1.104 177.296 176.094 0.162 0.000 1.122 95 V CA 0.315 62.617 62.300 0.003 0.000 1.143 95 V CB -1.524 30.118 31.823 -0.301 0.000 0.726 95 V HN 0.111 nan 8.190 nan 0.000 0.507 96 F N 3.118 123.089 119.950 0.035 0.000 2.578 96 F HA 0.319 5.995 4.527 1.916 0.000 0.376 96 F C 0.812 176.570 175.800 -0.071 0.000 1.085 96 F CA -0.841 57.181 58.000 0.037 0.000 1.260 96 F CB 0.117 39.224 39.000 0.179 0.000 1.095 96 F HN 0.071 nan 8.300 nan 0.000 0.573 97 N N 5.098 123.117 118.700 -1.134 0.000 3.103 97 N HA -0.058 5.831 4.740 1.916 0.000 0.305 97 N C 1.216 175.997 175.510 -1.215 0.000 1.232 97 N CA 0.367 52.567 53.050 -1.416 0.000 1.190 97 N CB -0.470 36.730 38.487 -2.145 0.000 1.461 97 N HN 0.898 nan 8.380 nan 0.000 0.538 98 E N 1.385 121.043 120.200 -0.904 0.000 2.085 98 E HA -0.228 5.272 4.350 1.916 0.000 0.194 98 E C 1.065 177.539 176.600 -0.211 0.000 0.994 98 E CA 1.258 57.410 56.400 -0.413 0.000 0.801 98 E CB 0.248 29.935 29.700 -0.022 0.000 0.743 98 E HN 0.452 nan 8.360 nan 0.000 0.453 99 K N -0.434 119.837 120.400 -0.216 0.000 2.063 99 K HA -0.118 5.352 4.320 1.916 0.000 0.208 99 K C 2.210 178.748 176.600 -0.103 0.000 1.048 99 K CA 1.155 57.380 56.287 -0.102 0.000 0.928 99 K CB -0.304 32.147 32.500 -0.081 0.000 0.713 99 K HN 0.231 nan 8.250 nan 0.000 0.442 100 G N 0.310 108.910 108.800 -0.333 0.000 2.402 100 G HA2 -0.220 4.889 3.960 1.916 0.000 0.216 100 G HA3 -0.220 4.889 3.960 1.916 0.000 0.216 100 G C 1.084 175.919 174.900 -0.109 0.000 1.162 100 G CA 0.411 45.327 45.100 -0.307 0.000 0.777 100 G HN 0.341 nan 8.290 nan 0.000 0.539 101 W N 0.673 121.843 121.300 -0.218 0.000 2.418 101 W HA 0.063 5.872 4.660 1.916 0.000 0.292 101 W C 2.561 179.114 176.519 0.056 0.000 1.213 101 W CA 0.734 58.056 57.345 -0.040 0.000 1.283 101 W CB -0.158 29.214 29.460 -0.147 0.000 1.119 101 W HN 0.188 nan 8.180 nan 0.000 0.542 102 N N -0.869 117.971 118.700 0.233 0.000 2.149 102 N HA -0.294 5.596 4.740 1.916 0.000 0.188 102 N C 1.562 177.176 175.510 0.173 0.000 1.019 102 N CA 1.662 54.820 53.050 0.180 0.000 0.857 102 N CB -0.496 38.063 38.487 0.121 0.000 0.997 102 N HN 0.149 nan 8.380 nan 0.000 0.426 103 Y N 1.258 121.601 120.300 0.072 0.000 2.128 103 Y HA -0.165 5.535 4.550 1.916 0.000 0.284 103 Y C 1.832 177.794 175.900 0.104 0.000 1.154 103 Y CA 1.489 59.627 58.100 0.063 0.000 1.149 103 Y CB -0.231 38.265 38.460 0.061 0.000 0.976 103 Y HN 0.065 nan 8.280 nan 0.000 0.505 104 I N -0.573 120.144 120.570 0.246 0.000 2.286 104 I HA -0.289 5.031 4.170 1.916 0.000 0.248 104 I C 2.278 178.504 176.117 0.182 0.000 1.115 104 I CA 1.112 62.562 61.300 0.251 0.000 1.392 104 I CB -0.472 37.688 38.000 0.267 0.000 1.065 104 I HN 0.323 nan 8.210 nan 0.000 0.418 105 L N 0.943 122.268 121.223 0.171 0.000 2.017 105 L HA -0.206 5.284 4.340 1.916 0.000 0.208 105 L C 2.330 179.220 176.870 0.033 0.000 1.073 105 L CA 1.973 56.891 54.840 0.131 0.000 0.745 105 L CB -0.639 41.502 42.059 0.137 0.000 0.894 105 L HN 0.195 nan 8.230 nan 0.000 0.432 106 E N -0.925 119.251 120.200 -0.040 0.000 2.112 106 E HA -0.217 5.283 4.350 1.916 0.000 0.190 106 E C 2.055 178.516 176.600 -0.231 0.000 0.979 106 E CA 1.033 57.369 56.400 -0.106 0.000 0.814 106 E CB 0.019 29.664 29.700 -0.092 0.000 0.762 106 E HN 0.366 nan 8.360 nan 0.000 0.460 107 K N -0.187 119.953 120.400 -0.433 0.000 2.186 107 K HA -0.037 5.433 4.320 1.916 0.000 0.202 107 K C 0.551 176.700 176.600 -0.751 0.000 1.052 107 K CA 0.959 56.803 56.287 -0.739 0.000 0.965 107 K CB 0.276 31.996 32.500 -1.300 0.000 0.746 107 K HN 0.099 nan 8.250 nan 0.000 0.457 108 Y N -0.117 120.109 120.300 -0.124 0.000 2.707 108 Y HA 0.189 5.889 4.550 1.917 0.000 0.249 108 Y C -0.487 175.416 175.900 0.006 0.000 1.166 108 Y CA -0.553 57.510 58.100 -0.062 0.000 1.184 108 Y CB 0.790 39.242 38.460 -0.013 0.000 1.240 108 Y HN 0.080 nan 8.280 nan 0.000 0.547 109 D N 1.266 121.724 120.400 0.096 0.000 2.701 109 D HA -0.210 5.580 4.640 1.916 0.000 0.235 109 D C 1.297 177.777 176.300 0.300 0.000 1.155 109 D CA 1.643 55.728 54.000 0.143 0.000 0.649 109 D CB -1.084 39.766 40.800 0.084 0.000 1.050 109 D HN 0.768 nan 8.370 nan 0.000 0.425 110 G N -0.517 108.446 108.800 0.271 0.000 2.148 110 G HA2 -0.348 4.762 3.960 1.916 0.000 0.254 110 G HA3 -0.348 4.762 3.960 1.916 0.000 0.254 110 G C 0.110 175.167 174.900 0.262 0.000 0.981 110 G CA 0.456 45.712 45.100 0.259 0.000 0.670 110 G HN 0.694 nan 8.290 nan 0.000 0.528 111 H N -0.441 118.725 119.070 0.159 0.000 2.502 111 H HA 0.581 6.286 4.556 1.916 0.000 0.327 111 H C 0.993 176.366 175.328 0.076 0.000 1.099 111 H CA -0.549 55.569 56.048 0.117 0.000 1.323 111 H CB 0.850 30.647 29.762 0.058 0.000 1.450 111 H HN 0.235 nan 8.280 nan 0.000 0.502 112 L N 5.721 127.063 121.223 0.197 0.000 2.418 112 L HA 0.196 5.686 4.340 1.916 0.000 0.274 112 L C -1.836 175.029 176.870 -0.009 0.000 1.135 112 L CA -1.813 53.094 54.840 0.112 0.000 0.870 112 L CB 0.480 42.662 42.059 0.206 0.000 1.154 112 L HN 0.485 nan 8.230 nan 0.000 0.462 113 P HA 0.234 nan 4.420 nan 0.000 0.238 113 P C -0.682 176.533 177.300 -0.142 0.000 1.794 113 P CA 0.191 63.093 63.100 -0.330 0.000 1.088 113 P CB 0.097 31.454 31.700 -0.572 0.000 1.923 114 I N 1.202 121.786 120.570 0.023 0.000 2.686 114 I HA 0.358 5.678 4.170 1.916 0.000 0.295 114 I C 0.041 176.289 176.117 0.218 0.000 1.114 114 I CA -0.818 60.547 61.300 0.108 0.000 1.038 114 I CB 3.163 41.252 38.000 0.148 0.000 1.238 114 I HN 0.152 nan 8.210 nan 0.000 0.420 115 E N 5.997 126.298 120.200 0.168 0.000 2.187 115 E HA 0.641 6.141 4.350 1.916 0.000 0.268 115 E C -1.552 175.163 176.600 0.191 0.000 0.896 115 E CA -0.536 55.980 56.400 0.192 0.000 0.766 115 E CB 2.022 31.795 29.700 0.122 0.000 1.142 115 E HN 0.453 nan 8.360 nan 0.000 0.408 116 I N 4.116 124.825 120.570 0.232 0.000 2.436 116 I HA 0.356 5.676 4.170 1.916 0.000 0.289 116 I C -0.448 175.775 176.117 0.176 0.000 1.010 116 I CA -0.767 60.644 61.300 0.186 0.000 1.098 116 I CB 1.768 39.845 38.000 0.129 0.000 1.266 116 I HN 0.288 nan 8.210 nan 0.000 0.434 117 K N 5.152 125.648 120.400 0.161 0.000 2.270 117 K HA 0.874 6.344 4.320 1.916 0.000 0.255 117 K C -0.991 175.700 176.600 0.152 0.000 0.936 117 K CA -0.647 55.723 56.287 0.139 0.000 0.809 117 K CB 2.638 35.195 32.500 0.095 0.000 1.131 117 K HN 0.681 nan 8.250 nan 0.000 0.427 118 A N 1.780 124.681 122.820 0.134 0.000 2.498 118 A HA 0.463 5.933 4.320 1.916 0.000 0.298 118 A C -1.025 176.545 177.584 -0.023 0.000 1.075 118 A CA -0.725 51.354 52.037 0.070 0.000 0.714 118 A CB 1.605 20.696 19.000 0.150 0.000 1.299 118 A HN 0.479 nan 8.150 nan 0.000 0.407 119 V N 1.911 121.678 119.914 -0.245 0.000 2.843 119 V HA 0.311 5.581 4.120 1.916 0.000 0.305 119 V C -2.162 173.778 176.094 -0.258 0.000 1.065 119 V CA -1.326 60.807 62.300 -0.278 0.000 1.116 119 V CB 0.975 32.603 31.823 -0.325 0.000 0.968 119 V HN 0.785 nan 8.190 nan 0.000 0.487 120 P HA 0.108 nan 4.420 nan 0.000 0.268 120 P C -0.659 176.366 177.300 -0.459 0.000 1.205 120 P CA 0.064 62.706 63.100 -0.763 0.000 0.771 120 P CB 0.295 31.357 31.700 -1.063 0.000 0.858 121 E N 1.401 121.244 120.200 -0.595 0.000 2.384 121 E HA 0.220 5.720 4.350 1.916 0.000 0.266 121 E C 1.221 177.785 176.600 -0.060 0.000 1.012 121 E CA 0.843 57.164 56.400 -0.132 0.000 0.901 121 E CB 0.015 29.684 29.700 -0.051 0.000 0.967 121 E HN 0.783 nan 8.360 nan 0.000 0.435 122 G N 2.928 111.769 108.800 0.068 0.000 2.258 122 G HA2 -0.281 4.829 3.960 1.916 0.000 0.233 122 G HA3 -0.281 4.829 3.960 1.916 0.000 0.233 122 G C 0.063 175.068 174.900 0.174 0.000 1.006 122 G CA -0.410 44.712 45.100 0.036 0.000 0.620 122 G HN 0.443 nan 8.290 nan 0.000 0.511 123 F N 1.169 121.118 119.950 -0.001 0.000 2.602 123 F HA 0.427 6.105 4.527 1.918 0.000 0.367 123 F C 1.032 176.838 175.800 0.009 0.000 1.126 123 F CA -0.204 57.803 58.000 0.012 0.000 1.321 123 F CB 1.159 40.167 39.000 0.014 0.000 1.094 123 F HN 0.010 nan 8.300 nan 0.000 0.594 124 V N 6.298 126.222 119.914 0.017 0.000 2.328 124 V HA 0.351 5.621 4.120 1.916 0.000 0.278 124 V C -0.060 175.956 176.094 -0.129 0.000 1.021 124 V CA -0.582 61.709 62.300 -0.014 0.000 0.838 124 V CB 0.976 32.782 31.823 -0.028 0.000 0.999 124 V HN 0.338 nan 8.190 nan 0.000 0.447 125 I N 6.597 127.080 120.570 -0.145 0.000 2.509 125 I HA 0.507 5.827 4.170 1.916 0.000 0.293 125 I C -2.553 173.475 176.117 -0.148 0.000 1.020 125 I CA -2.783 58.289 61.300 -0.379 0.000 1.088 125 I CB 2.181 39.971 38.000 -0.349 0.000 1.267 125 I HN 0.334 nan 8.210 nan 0.000 0.430 126 P HA 0.134 nan 4.420 nan 0.000 0.269 126 P C -0.139 177.173 177.300 0.020 0.000 1.215 126 P CA -0.392 62.718 63.100 0.016 0.000 0.780 126 P CB 0.413 32.163 31.700 0.084 0.000 0.898 127 R N 1.744 122.275 120.500 0.051 0.000 2.697 127 R HA 0.184 5.674 4.340 1.916 0.000 0.265 127 R C 1.393 177.718 176.300 0.041 0.000 1.009 127 R CA 1.252 57.384 56.100 0.053 0.000 1.099 127 R CB -1.111 29.227 30.300 0.063 0.000 0.965 127 R HN 0.932 nan 8.270 nan 0.000 0.428 128 G N 1.550 110.371 108.800 0.034 0.000 2.137 128 G HA2 -0.238 4.872 3.960 1.916 0.000 0.237 128 G HA3 -0.238 4.872 3.960 1.916 0.000 0.237 128 G C -0.134 174.784 174.900 0.030 0.000 1.002 128 G CA -0.172 44.947 45.100 0.032 0.000 0.702 128 G HN 0.598 nan 8.290 nan 0.000 0.515 129 N N -0.629 118.087 118.700 0.026 0.000 2.319 129 N HA 0.477 6.366 4.740 1.916 0.000 0.305 129 N C 0.113 175.637 175.510 0.024 0.000 1.103 129 N CA -0.393 52.663 53.050 0.010 0.000 0.815 129 N CB 2.450 40.929 38.487 -0.013 0.000 1.288 129 N HN 0.203 nan 8.380 nan 0.000 0.493 130 V N 2.899 122.813 119.914 -0.000 0.000 2.599 130 V HA 0.016 5.286 4.120 1.916 0.000 0.300 130 V C 1.015 177.095 176.094 -0.023 0.000 1.034 130 V CA 0.733 63.051 62.300 0.031 0.000 1.115 130 V CB -0.152 31.644 31.823 -0.045 0.000 0.934 130 V HN 0.555 nan 8.190 nan 0.000 0.485 131 L N 6.684 127.896 121.223 -0.018 0.000 2.500 131 L HA 0.411 5.901 4.340 1.916 0.000 0.219 131 L C 0.176 176.944 176.870 -0.170 0.000 1.057 131 L CA 0.257 54.988 54.840 -0.183 0.000 0.854 131 L CB 0.061 42.070 42.059 -0.083 0.000 1.078 131 L HN 0.758 nan 8.230 nan 0.000 0.480 132 F N -1.653 118.260 119.950 -0.062 0.000 2.693 132 F HA 0.661 6.337 4.527 1.915 0.000 0.309 132 F C -0.668 175.152 175.800 0.033 0.000 1.129 132 F CA -1.022 56.954 58.000 -0.039 0.000 0.948 132 F CB 1.114 40.102 39.000 -0.019 0.000 1.315 132 F HN -0.193 nan 8.300 nan 0.000 0.447 133 T N -0.390 114.272 114.554 0.179 0.000 2.907 133 T HA 0.856 6.356 4.350 1.916 0.000 0.292 133 T C -1.505 173.222 174.700 0.045 0.000 1.043 133 T CA -0.866 61.189 62.100 -0.076 0.000 1.003 133 T CB 1.735 70.432 68.868 -0.285 0.000 1.084 133 T HN 0.854 nan 8.240 nan 0.000 0.483 134 V N 2.198 122.054 119.914 -0.097 0.000 2.686 134 V HA 0.733 6.002 4.120 1.916 0.000 0.306 134 V C -0.604 175.471 176.094 -0.032 0.000 1.065 134 V CA -0.841 61.502 62.300 0.072 0.000 0.894 134 V CB 1.500 33.508 31.823 0.309 0.000 1.004 134 V HN 1.180 nan 8.190 nan 0.000 0.424 135 E N 3.000 123.235 120.200 0.058 0.000 2.413 135 E HA 0.443 5.943 4.350 1.916 0.000 0.277 135 E C -1.502 175.139 176.600 0.068 0.000 0.958 135 E CA -1.037 55.424 56.400 0.103 0.000 0.779 135 E CB 2.130 31.968 29.700 0.230 0.000 1.278 135 E HN 0.615 nan 8.360 nan 0.000 0.456 136 N N 0.610 119.327 118.700 0.027 0.000 2.530 136 N HA 0.040 5.929 4.740 1.916 0.000 0.277 136 N C 0.411 175.918 175.510 -0.006 0.000 1.168 136 N CA 0.017 53.038 53.050 -0.048 0.000 0.979 136 N CB 1.453 39.852 38.487 -0.146 0.000 1.141 136 N HN 0.672 nan 8.380 nan 0.000 0.459 137 T N -3.475 111.057 114.554 -0.038 0.000 3.069 137 T HA 0.074 5.573 4.350 1.916 0.000 0.252 137 T C -0.164 174.538 174.700 0.003 0.000 1.053 137 T CA -0.174 61.920 62.100 -0.011 0.000 0.964 137 T CB 0.002 68.849 68.868 -0.036 0.000 1.005 137 T HN 0.565 nan 8.240 nan 0.000 0.532 138 D N 1.089 121.486 120.400 -0.006 0.000 2.757 138 D HA 0.356 6.146 4.640 1.916 0.000 0.249 138 D C -2.306 174.017 176.300 0.039 0.000 1.168 138 D CA -2.327 51.719 54.000 0.076 0.000 0.870 138 D CB 2.735 43.655 40.800 0.200 0.000 1.411 138 D HN -0.220 nan 8.370 nan 0.000 0.525 139 P HA -0.103 nan 4.420 nan 0.000 0.219 139 P C 0.975 178.330 177.300 0.092 0.000 1.146 139 P CA 0.757 63.892 63.100 0.059 0.000 0.808 139 P CB 0.529 32.255 31.700 0.045 0.000 0.779 140 E N -1.204 119.000 120.200 0.007 0.000 2.265 140 E HA -0.103 5.397 4.350 1.916 0.000 0.196 140 E C 0.839 177.395 176.600 -0.074 0.000 0.996 140 E CA 0.752 57.105 56.400 -0.078 0.000 0.832 140 E CB -0.754 28.614 29.700 -0.553 0.000 0.756 140 E HN 0.246 nan 8.360 nan 0.000 0.491 141 C N 1.454 120.614 119.300 -0.232 0.000 2.470 141 C HA 0.154 5.764 4.460 1.916 0.000 0.311 141 C C 1.691 176.170 174.990 -0.853 0.000 1.387 141 C CA -0.979 57.575 59.018 -0.773 0.000 1.783 141 C CB -2.185 25.175 27.740 -0.634 0.000 2.416 141 C HN 0.455 nan 8.230 nan 0.000 0.558 142 Y N -0.107 119.970 120.300 -0.372 0.000 2.315 142 Y HA -0.181 5.518 4.550 1.916 0.000 0.288 142 Y C 2.133 177.850 175.900 -0.305 0.000 1.154 142 Y CA 1.369 59.304 58.100 -0.275 0.000 1.229 142 Y CB -0.872 37.484 38.460 -0.173 0.000 0.980 142 Y HN 0.649 nan 8.280 nan 0.000 0.540 143 W N -0.076 120.632 121.300 -0.987 0.000 2.905 143 W HA 0.113 5.923 4.660 1.916 0.000 0.251 143 W C 1.082 177.535 176.519 -0.110 0.000 1.305 143 W CA 0.080 57.151 57.345 -0.458 0.000 1.465 143 W CB -0.770 28.408 29.460 -0.471 0.000 1.122 143 W HN 0.246 nan 8.180 nan 0.000 0.659 144 L N 2.397 123.044 121.223 -0.959 0.000 2.240 144 L HA 0.014 5.504 4.340 1.916 0.000 0.211 144 L C 2.328 179.125 176.870 -0.122 0.000 1.106 144 L CA 2.094 56.469 54.840 -0.775 0.000 0.793 144 L CB -0.973 40.342 42.059 -1.240 0.000 0.927 144 L HN -0.198 nan 8.230 nan 0.000 0.446 145 T N 0.130 114.635 114.554 -0.082 0.000 2.684 145 T HA -0.165 5.335 4.350 1.916 0.000 0.267 145 T C 1.553 176.418 174.700 0.276 0.000 1.036 145 T CA 2.029 64.189 62.100 0.099 0.000 1.148 145 T CB -0.240 68.687 68.868 0.097 0.000 0.863 145 T HN 0.312 nan 8.240 nan 0.000 0.436 146 N N -0.212 118.687 118.700 0.331 0.000 2.373 146 N HA 0.077 5.967 4.740 1.916 0.000 0.181 146 N C 1.159 176.881 175.510 0.353 0.000 1.082 146 N CA -0.056 53.235 53.050 0.403 0.000 0.885 146 N CB -0.125 38.644 38.487 0.471 0.000 0.977 146 N HN 0.448 nan 8.380 nan 0.000 0.462 147 W N 1.880 123.324 121.300 0.239 0.000 2.321 147 W HA -0.127 5.683 4.660 1.916 0.000 0.306 147 W C 0.981 177.607 176.519 0.177 0.000 1.217 147 W CA 1.153 58.661 57.345 0.271 0.000 1.257 147 W CB -0.078 29.630 29.460 0.413 0.000 1.145 147 W HN 0.070 nan 8.180 nan 0.000 0.509 148 I N -1.176 119.626 120.570 0.387 0.000 3.810 148 I HA 0.092 5.411 4.170 1.916 0.000 0.322 148 I C 1.781 177.865 176.117 -0.056 0.000 1.288 148 I CA 0.530 61.960 61.300 0.217 0.000 1.143 148 I CB -0.636 37.481 38.000 0.194 0.000 1.012 148 I HN -0.049 nan 8.210 nan 0.000 0.423 149 E N 2.158 122.239 120.200 -0.198 0.000 2.070 149 E HA -0.227 5.273 4.350 1.916 0.000 0.197 149 E C 1.726 178.138 176.600 -0.314 0.000 1.004 149 E CA 2.530 58.529 56.400 -0.667 0.000 0.805 149 E CB -0.021 29.384 29.700 -0.492 0.000 0.744 149 E HN 0.577 nan 8.360 nan 0.000 0.451 150 T N 1.343 115.830 114.554 -0.111 0.000 2.708 150 T HA -0.157 5.343 4.350 1.916 0.000 0.266 150 T C 1.950 176.654 174.700 0.006 0.000 1.037 150 T CA 1.347 63.437 62.100 -0.017 0.000 1.146 150 T CB -0.296 68.569 68.868 -0.004 0.000 0.865 150 T HN 0.251 nan 8.240 nan 0.000 0.435 151 I N 0.293 120.859 120.570 -0.007 0.000 2.315 151 I HA -0.060 5.260 4.170 1.916 0.000 0.248 151 I C 1.937 178.048 176.117 -0.010 0.000 1.117 151 I CA 1.121 62.414 61.300 -0.011 0.000 1.404 151 I CB 0.000 37.999 38.000 -0.002 0.000 1.071 151 I HN 0.206 nan 8.210 nan 0.000 0.419 152 L N -0.681 120.524 121.223 -0.031 0.000 2.131 152 L HA -0.110 5.379 4.340 1.916 0.000 0.206 152 L C 2.378 179.334 176.870 0.142 0.000 1.087 152 L CA 0.477 55.318 54.840 0.003 0.000 0.767 152 L CB -0.378 41.712 42.059 0.051 0.000 0.917 152 L HN 0.039 nan 8.230 nan 0.000 0.441 153 V N -0.254 119.770 119.914 0.183 0.000 2.720 153 V HA -0.280 4.990 4.120 1.916 0.000 0.256 153 V C 2.278 178.666 176.094 0.491 0.000 1.082 153 V CA 1.418 63.980 62.300 0.437 0.000 1.101 153 V CB -0.548 31.482 31.823 0.345 0.000 0.693 153 V HN 0.523 nan 8.190 nan 0.000 0.479 154 Q N 0.206 120.175 119.800 0.282 0.000 2.439 154 Q HA -0.156 5.334 4.340 1.916 0.000 0.211 154 Q C 2.321 178.293 176.000 -0.046 0.000 0.978 154 Q CA 1.390 57.294 55.803 0.169 0.000 0.897 154 Q CB -0.250 28.531 28.738 0.072 0.000 0.956 154 Q HN 0.841 nan 8.270 nan 0.000 0.483 155 S N 0.642 116.351 115.700 0.014 0.000 2.469 155 S HA -0.158 5.462 4.470 1.916 0.000 0.238 155 S C 1.594 176.188 174.600 -0.010 0.000 0.998 155 S CA 0.644 58.778 58.200 -0.111 0.000 0.957 155 S CB -0.798 62.271 63.200 -0.217 0.000 0.764 155 S HN 0.703 nan 8.310 nan 0.000 0.514 156 W N 0.831 122.274 121.300 0.237 0.000 2.331 156 W HA -0.254 5.553 4.660 1.913 0.000 0.291 156 W C 1.809 178.454 176.519 0.210 0.000 1.214 156 W CA 0.926 58.466 57.345 0.326 0.000 1.228 156 W CB -1.120 28.540 29.460 0.334 0.000 1.135 156 W HN 0.406 nan 8.180 nan 0.000 0.537 157 Y N 4.078 123.737 120.300 -1.069 0.000 2.130 157 Y HA -0.054 5.647 4.550 1.918 0.000 0.287 157 Y C -0.141 175.478 175.900 -0.469 0.000 1.124 157 Y CA 1.769 59.091 58.100 -1.297 0.000 1.118 157 Y CB -1.883 35.731 38.460 -1.411 0.000 0.994 157 Y HN -0.241 nan 8.280 nan 0.000 0.497 158 P HA -0.147 nan 4.420 nan 0.000 0.219 158 P C 1.779 178.980 177.300 -0.166 0.000 1.150 158 P CA 1.815 64.685 63.100 -0.383 0.000 0.814 158 P CB -0.095 31.412 31.700 -0.323 0.000 0.787 159 I N -0.128 120.376 120.570 -0.111 0.000 2.179 159 I HA -0.215 5.104 4.170 1.916 0.000 0.242 159 I C 2.311 178.453 176.117 0.042 0.000 1.088 159 I CA 1.839 63.160 61.300 0.036 0.000 1.357 159 I CB -1.124 36.989 38.000 0.188 0.000 1.051 159 I HN -0.006 nan 8.210 nan 0.000 0.409 160 T N 0.200 114.773 114.554 0.032 0.000 2.812 160 T HA -0.087 5.413 4.350 1.916 0.000 0.264 160 T C 2.013 176.687 174.700 -0.043 0.000 1.042 160 T CA 1.047 63.180 62.100 0.055 0.000 1.140 160 T CB -0.197 68.824 68.868 0.256 0.000 0.870 160 T HN 0.083 nan 8.240 nan 0.000 0.445 161 V N 1.893 121.688 119.914 -0.199 0.000 2.295 161 V HA -0.185 5.085 4.120 1.916 0.000 0.246 161 V C 2.916 178.972 176.094 -0.064 0.000 1.049 161 V CA 1.801 63.988 62.300 -0.188 0.000 1.024 161 V CB -1.223 30.357 31.823 -0.404 0.000 0.648 161 V HN 0.523 nan 8.190 nan 0.000 0.447 162 A N -0.477 122.301 122.820 -0.069 0.000 1.902 162 A HA -0.222 5.248 4.320 1.916 0.000 0.217 162 A C 2.394 179.983 177.584 0.008 0.000 1.181 162 A CA 2.539 54.545 52.037 -0.052 0.000 0.623 162 A CB -0.909 18.043 19.000 -0.080 0.000 0.818 162 A HN 0.513 nan 8.150 nan 0.000 0.443 163 T N -0.081 114.498 114.554 0.042 0.000 2.737 163 T HA -0.125 5.375 4.350 1.916 0.000 0.265 163 T C 1.967 176.766 174.700 0.165 0.000 1.038 163 T CA 1.598 63.758 62.100 0.100 0.000 1.144 163 T CB -0.410 68.528 68.868 0.115 0.000 0.866 163 T HN 0.653 nan 8.240 nan 0.000 0.434 164 N N 0.827 119.619 118.700 0.153 0.000 2.166 164 N HA -0.082 5.807 4.740 1.916 0.000 0.186 164 N C 1.983 177.606 175.510 0.187 0.000 1.019 164 N CA 1.459 54.652 53.050 0.238 0.000 0.856 164 N CB -0.323 38.256 38.487 0.154 0.000 0.993 164 N HN 0.230 nan 8.380 nan 0.000 0.426 165 S N -0.114 115.684 115.700 0.163 0.000 2.368 165 S HA -0.096 5.523 4.470 1.916 0.000 0.224 165 S C 2.013 176.784 174.600 0.286 0.000 1.029 165 S CA 0.955 59.309 58.200 0.257 0.000 0.988 165 S CB -0.348 63.053 63.200 0.335 0.000 0.838 165 S HN 0.426 nan 8.310 nan 0.000 0.462 166 R N 0.426 121.014 120.500 0.146 0.000 2.115 166 R HA -0.030 5.460 4.340 1.916 0.000 0.230 166 R C 2.061 178.408 176.300 0.079 0.000 1.111 166 R CA 1.498 57.633 56.100 0.058 0.000 0.976 166 R CB -0.180 30.117 30.300 -0.005 0.000 0.870 166 R HN 0.355 nan 8.270 nan 0.000 0.445 167 E N 0.707 120.974 120.200 0.111 0.000 2.106 167 E HA -0.202 5.298 4.350 1.916 0.000 0.192 167 E C 1.958 178.599 176.600 0.067 0.000 0.984 167 E CA 1.230 57.672 56.400 0.070 0.000 0.806 167 E CB -0.052 29.685 29.700 0.063 0.000 0.750 167 E HN 0.547 nan 8.360 nan 0.000 0.458 168 Q N 0.365 120.233 119.800 0.113 0.000 2.167 168 Q HA -0.092 5.397 4.340 1.916 0.000 0.202 168 Q C 2.162 178.273 176.000 0.186 0.000 0.970 168 Q CA 1.010 56.869 55.803 0.095 0.000 0.855 168 Q CB -0.066 28.702 28.738 0.050 0.000 0.911 168 Q HN 0.094 nan 8.270 nan 0.000 0.438 169 K N 1.247 121.819 120.400 0.287 0.000 2.097 169 K HA -0.163 5.307 4.320 1.916 0.000 0.206 169 K C 1.739 178.383 176.600 0.074 0.000 1.049 169 K CA 1.127 57.542 56.287 0.214 0.000 0.933 169 K CB 0.172 32.581 32.500 -0.151 0.000 0.717 169 K HN 0.026 nan 8.250 nan 0.000 0.442 170 K N 0.378 120.805 120.400 0.045 0.000 2.057 170 K HA -0.113 5.357 4.320 1.916 0.000 0.207 170 K C 2.082 178.718 176.600 0.061 0.000 1.049 170 K CA 1.554 57.857 56.287 0.026 0.000 0.931 170 K CB -0.136 32.370 32.500 0.010 0.000 0.714 170 K HN 0.156 nan 8.250 nan 0.000 0.440 171 I N 1.160 121.778 120.570 0.079 0.000 2.142 171 I HA -0.307 5.013 4.170 1.916 0.000 0.240 171 I C 2.241 178.477 176.117 0.198 0.000 1.078 171 I CA 1.271 62.651 61.300 0.134 0.000 1.343 171 I CB -0.298 37.729 38.000 0.045 0.000 1.046 171 I HN 0.100 nan 8.210 nan 0.000 0.405 172 L N 0.487 121.794 121.223 0.140 0.000 2.012 172 L HA -0.242 5.247 4.340 1.916 0.000 0.210 172 L C 2.869 179.835 176.870 0.159 0.000 1.073 172 L CA 1.495 56.437 54.840 0.170 0.000 0.748 172 L CB -0.761 41.424 42.059 0.211 0.000 0.891 172 L HN 0.270 nan 8.230 nan 0.000 0.431 173 A N 0.181 123.063 122.820 0.105 0.000 1.883 173 A HA -0.295 5.174 4.320 1.916 0.000 0.217 173 A C 2.390 179.996 177.584 0.037 0.000 1.186 173 A CA 2.242 54.310 52.037 0.051 0.000 0.624 173 A CB -0.559 18.444 19.000 0.006 0.000 0.822 173 A HN 0.395 nan 8.150 nan 0.000 0.444 174 K N -1.767 118.656 120.400 0.038 0.000 2.032 174 K HA -0.209 5.261 4.320 1.916 0.000 0.209 174 K C 1.837 178.360 176.600 -0.129 0.000 1.048 174 K CA 2.003 58.255 56.287 -0.058 0.000 0.927 174 K CB -0.390 32.060 32.500 -0.083 0.000 0.712 174 K HN 0.520 nan 8.250 nan 0.000 0.441 175 Y N 0.283 120.572 120.300 -0.019 0.000 2.286 175 Y HA -0.114 4.427 4.550 -0.015 0.000 0.293 175 Y C 2.046 177.909 175.900 -0.061 0.000 1.124 175 Y CA 0.664 58.741 58.100 -0.038 0.000 1.178 175 Y CB -0.102 38.352 38.460 -0.009 0.000 1.010 175 Y HN 0.098 nan 8.280 nan 0.000 0.536 176 L N -0.474 120.818 121.223 0.115 0.000 2.056 176 L HA -0.169 5.321 4.340 1.916 0.000 0.207 176 L C 2.142 179.006 176.870 -0.010 0.000 1.078 176 L CA 1.442 56.313 54.840 0.051 0.000 0.749 176 L CB -0.948 41.154 42.059 0.072 0.000 0.901 176 L HN 0.242 nan 8.230 nan 0.000 0.433 177 L N -0.521 120.690 121.223 -0.021 0.000 2.056 177 L HA -0.176 5.314 4.340 1.916 0.000 0.207 177 L C 2.394 179.223 176.870 -0.068 0.000 1.078 177 L CA 1.710 56.526 54.840 -0.039 0.000 0.749 177 L CB -0.566 41.468 42.059 -0.041 0.000 0.901 177 L HN 0.361 nan 8.230 nan 0.000 0.433 178 E N -1.230 118.902 120.200 -0.115 0.000 2.106 178 E HA -0.189 5.311 4.350 1.916 0.000 0.192 178 E C 1.821 178.299 176.600 -0.203 0.000 0.984 178 E CA 1.710 58.024 56.400 -0.143 0.000 0.806 178 E CB -0.126 29.446 29.700 -0.213 0.000 0.750 178 E HN 0.688 nan 8.360 nan 0.000 0.458 179 T N -2.407 111.954 114.554 -0.322 0.000 3.065 179 T HA 0.055 5.555 4.350 1.916 0.000 0.252 179 T C 1.714 176.287 174.700 -0.212 0.000 1.099 179 T CA 0.755 62.464 62.100 -0.652 0.000 1.063 179 T CB 0.352 68.740 68.868 -0.800 0.000 0.948 179 T HN 0.111 nan 8.240 nan 0.000 0.506 180 S N -0.654 114.997 115.700 -0.082 0.000 2.651 180 S HA 0.511 6.131 4.470 1.916 0.000 0.259 180 S C 1.848 176.453 174.600 0.008 0.000 1.073 180 S CA 0.620 58.816 58.200 -0.006 0.000 1.090 180 S CB -0.006 63.194 63.200 -0.000 0.000 1.042 180 S HN 1.178 nan 8.310 nan 0.000 0.581 181 G N 1.913 110.711 108.800 -0.005 0.000 2.176 181 G HA2 -0.246 4.863 3.960 1.916 0.000 0.253 181 G HA3 -0.246 4.863 3.960 1.916 0.000 0.253 181 G C -0.173 174.725 174.900 -0.003 0.000 0.979 181 G CA 0.461 45.561 45.100 0.000 0.000 0.641 181 G HN 1.181 nan 8.290 nan 0.000 0.530 182 N N -2.336 116.362 118.700 -0.002 0.000 3.039 182 N HA 0.662 6.552 4.740 1.916 0.000 0.257 182 N C -0.152 175.360 175.510 0.003 0.000 1.497 182 N CA -1.098 51.952 53.050 -0.001 0.000 0.861 182 N CB 0.267 38.755 38.487 0.003 0.000 1.479 182 N HN 0.002 nan 8.380 nan 0.000 0.547 183 L N 0.091 121.316 121.223 0.004 0.000 2.910 183 L HA 0.422 5.912 4.340 1.916 0.000 0.252 183 L C -0.818 176.066 176.870 0.023 0.000 1.195 183 L CA -0.288 54.558 54.840 0.011 0.000 1.003 183 L CB -1.244 40.812 42.059 -0.006 0.000 1.328 183 L HN 0.584 nan 8.230 nan 0.000 0.540 184 D N 0.561 120.976 120.400 0.025 0.000 2.493 184 D HA 0.381 6.171 4.640 1.916 0.000 0.240 184 D C 1.479 177.816 176.300 0.061 0.000 1.142 184 D CA 1.271 55.292 54.000 0.035 0.000 0.872 184 D CB 0.836 41.650 40.800 0.023 0.000 1.173 184 D HN 0.327 nan 8.370 nan 0.000 0.467 185 G N 1.551 110.409 108.800 0.098 0.000 2.179 185 G HA2 -0.354 4.756 3.960 1.916 0.000 0.260 185 G HA3 -0.354 4.756 3.960 1.916 0.000 0.260 185 G C 1.071 176.089 174.900 0.198 0.000 0.977 185 G CA 0.469 45.669 45.100 0.166 0.000 0.641 185 G HN 0.511 nan 8.290 nan 0.000 0.533 186 L N 1.160 122.458 121.223 0.125 0.000 2.051 186 L HA -0.018 5.472 4.340 1.916 0.000 0.214 186 L C 2.302 179.262 176.870 0.149 0.000 1.076 186 L CA 3.082 57.995 54.840 0.121 0.000 0.758 186 L CB -0.488 41.589 42.059 0.031 0.000 0.890 186 L HN 0.532 nan 8.230 nan 0.000 0.433 187 E N -1.954 118.263 120.200 0.028 0.000 2.478 187 E HA -0.169 5.331 4.350 1.916 0.000 0.198 187 E C 0.752 177.283 176.600 -0.114 0.000 1.046 187 E CA 0.631 56.954 56.400 -0.128 0.000 0.870 187 E CB -0.058 29.449 29.700 -0.322 0.000 0.818 187 E HN 0.646 nan 8.360 nan 0.000 0.527 188 Y N -0.509 119.935 120.300 0.240 0.000 2.584 188 Y HA 0.163 5.862 4.550 1.915 0.000 0.254 188 Y C 1.562 177.576 175.900 0.190 0.000 1.177 188 Y CA -0.254 57.973 58.100 0.212 0.000 1.216 188 Y CB 0.679 39.217 38.460 0.130 0.000 1.172 188 Y HN -0.184 nan 8.280 nan 0.000 0.529 189 K N 0.235 120.831 120.400 0.327 0.000 2.400 189 K HA 0.147 5.616 4.320 1.916 0.000 0.194 189 K C -0.331 176.332 176.600 0.106 0.000 1.033 189 K CA 0.362 56.789 56.287 0.234 0.000 1.021 189 K CB 0.487 33.163 32.500 0.294 0.000 0.808 189 K HN 0.137 nan 8.250 nan 0.000 0.505 190 L N 0.639 121.749 121.223 -0.188 0.000 2.457 190 L HA 0.291 5.781 4.340 1.916 0.000 0.266 190 L C -1.501 175.201 176.870 -0.281 0.000 0.979 190 L CA -0.691 53.904 54.840 -0.409 0.000 0.857 190 L CB 1.258 42.727 42.059 -0.983 0.000 1.213 190 L HN 0.010 nan 8.230 nan 0.000 0.418 191 H N 2.538 121.452 119.070 -0.261 0.000 2.467 191 H HA 0.381 6.085 4.556 1.913 0.000 0.326 191 H C -0.803 174.354 175.328 -0.285 0.000 1.094 191 H CA -0.379 55.581 56.048 -0.146 0.000 1.253 191 H CB 1.206 30.896 29.762 -0.119 0.000 1.439 191 H HN 0.642 nan 8.280 nan 0.000 0.479 192 D N 4.627 124.914 120.400 -0.188 0.000 2.338 192 D HA -0.039 5.751 4.640 1.916 0.000 0.255 192 D C -0.239 176.258 176.300 0.329 0.000 1.237 192 D CA 0.281 54.194 54.000 -0.144 0.000 0.883 192 D CB -0.003 40.691 40.800 -0.177 0.000 1.087 192 D HN 0.615 nan 8.370 nan 0.000 0.485 193 F N 1.595 121.564 119.950 0.032 0.000 2.647 193 F HA 0.225 5.908 4.527 1.927 0.000 0.300 193 F C 2.014 177.853 175.800 0.065 0.000 1.106 193 F CA -0.702 57.345 58.000 0.078 0.000 1.313 193 F CB 1.145 40.180 39.000 0.057 0.000 1.007 193 F HN 0.495 nan 8.300 nan 0.000 0.536 194 G N -0.802 108.122 108.800 0.207 0.000 3.088 194 G HA2 -0.184 4.926 3.960 1.916 0.000 0.212 194 G HA3 -0.184 4.926 3.960 1.916 0.000 0.212 194 G C 1.080 176.096 174.900 0.193 0.000 1.173 194 G CA 0.003 45.194 45.100 0.153 0.000 0.779 194 G HN 0.274 nan 8.290 nan 0.000 0.540 195 Y N 2.704 123.042 120.300 0.063 0.000 2.128 195 Y HA -0.196 5.504 4.550 1.916 0.000 0.284 195 Y C 2.798 178.716 175.900 0.029 0.000 1.154 195 Y CA 1.636 59.760 58.100 0.040 0.000 1.149 195 Y CB -0.157 38.322 38.460 0.031 0.000 0.976 195 Y HN 0.420 nan 8.280 nan 0.000 0.505 196 R N -1.079 119.523 120.500 0.171 0.000 2.193 196 R HA 0.056 5.546 4.340 1.916 0.000 0.213 196 R C 2.085 178.431 176.300 0.075 0.000 1.055 196 R CA 1.282 57.415 56.100 0.054 0.000 0.995 196 R CB -0.966 29.339 30.300 0.009 0.000 0.893 196 R HN 0.309 nan 8.270 nan 0.000 0.459 197 G N 1.841 110.703 108.800 0.103 0.000 2.985 197 G HA2 0.147 5.256 3.960 1.916 0.000 0.209 197 G HA3 0.147 5.256 3.960 1.916 0.000 0.209 197 G C 0.646 175.596 174.900 0.084 0.000 1.165 197 G CA 0.279 45.431 45.100 0.085 0.000 0.776 197 G HN 0.215 nan 8.290 nan 0.000 0.541 198 V N -1.556 118.419 119.914 0.101 0.000 3.262 198 V HA 0.585 5.855 4.120 1.916 0.000 0.313 198 V C 1.378 177.502 176.094 0.050 0.000 1.070 198 V CA 0.268 62.612 62.300 0.074 0.000 1.049 198 V CB 1.312 33.182 31.823 0.080 0.000 1.157 198 V HN 0.121 nan 8.190 nan 0.000 0.454 199 S N -0.269 115.437 115.700 0.010 0.000 2.527 199 S HA 0.236 5.855 4.470 1.916 0.000 0.222 199 S C 0.708 175.314 174.600 0.010 0.000 0.985 199 S CA 0.339 58.541 58.200 0.003 0.000 0.921 199 S CB -0.723 62.465 63.200 -0.021 0.000 0.772 199 S HN 1.777 nan 8.310 nan 0.000 0.529 200 S N -0.934 114.779 115.700 0.022 0.000 2.595 200 S HA 0.374 5.994 4.470 1.916 0.000 0.270 200 S C 0.024 174.676 174.600 0.086 0.000 1.145 200 S CA -0.894 57.331 58.200 0.042 0.000 0.825 200 S CB 0.915 64.128 63.200 0.021 0.000 1.107 200 S HN -0.085 nan 8.310 nan 0.000 0.461 201 Q N 1.084 120.950 119.800 0.109 0.000 2.096 201 Q HA -0.159 5.330 4.340 1.916 0.000 0.204 201 Q C 1.777 177.830 176.000 0.089 0.000 0.982 201 Q CA 2.169 58.066 55.803 0.157 0.000 0.850 201 Q CB -0.442 28.381 28.738 0.141 0.000 0.901 201 Q HN 0.924 nan 8.270 nan 0.000 0.422 202 E N -0.060 120.178 120.200 0.063 0.000 2.051 202 E HA -0.137 5.363 4.350 1.916 0.000 0.192 202 E C 1.776 178.369 176.600 -0.012 0.000 0.991 202 E CA 1.420 57.848 56.400 0.046 0.000 0.799 202 E CB 0.198 29.948 29.700 0.084 0.000 0.748 202 E HN 0.240 nan 8.360 nan 0.000 0.449 203 T N 0.656 115.190 114.554 -0.033 0.000 2.759 203 T HA -0.176 5.324 4.350 1.916 0.000 0.269 203 T C 1.771 176.471 174.700 -0.001 0.000 1.042 203 T CA 1.223 63.270 62.100 -0.087 0.000 1.140 203 T CB -0.313 68.437 68.868 -0.196 0.000 0.864 203 T HN 0.347 nan 8.240 nan 0.000 0.455 204 A N 1.382 124.198 122.820 -0.007 0.000 1.873 204 A HA 0.014 5.484 4.320 1.916 0.000 0.218 204 A C 2.634 180.119 177.584 -0.165 0.000 1.193 204 A CA 2.088 54.073 52.037 -0.087 0.000 0.629 204 A CB -1.442 17.465 19.000 -0.155 0.000 0.826 204 A HN 0.520 nan 8.150 nan 0.000 0.447 205 G N -0.248 108.460 108.800 -0.152 0.000 2.418 205 G HA2 -0.168 4.941 3.960 1.916 0.000 0.217 205 G HA3 -0.168 4.941 3.960 1.916 0.000 0.217 205 G C 1.540 176.341 174.900 -0.166 0.000 1.158 205 G CA 1.146 46.148 45.100 -0.163 0.000 0.771 205 G HN 0.491 nan 8.290 nan 0.000 0.545 206 I N 1.199 121.664 120.570 -0.176 0.000 2.142 206 I HA -0.065 5.255 4.170 1.916 0.000 0.240 206 I C 3.113 179.185 176.117 -0.076 0.000 1.078 206 I CA 1.130 62.303 61.300 -0.210 0.000 1.343 206 I CB -0.556 37.326 38.000 -0.197 0.000 1.046 206 I HN 0.231 nan 8.210 nan 0.000 0.405 207 G N 0.428 109.263 108.800 0.058 0.000 2.421 207 G HA2 -0.243 4.867 3.960 1.916 0.000 0.216 207 G HA3 -0.243 4.867 3.960 1.916 0.000 0.216 207 G C 1.867 176.732 174.900 -0.059 0.000 1.171 207 G CA 0.862 45.934 45.100 -0.047 0.000 0.775 207 G HN 0.491 nan 8.290 nan 0.000 0.543 208 A N 1.278 124.062 122.820 -0.060 0.000 1.902 208 A HA -0.060 5.410 4.320 1.916 0.000 0.217 208 A C 2.757 180.312 177.584 -0.048 0.000 1.181 208 A CA 2.713 54.714 52.037 -0.061 0.000 0.623 208 A CB -0.805 18.112 19.000 -0.138 0.000 0.818 208 A HN 0.801 nan 8.150 nan 0.000 0.443 209 S N 0.138 115.790 115.700 -0.079 0.000 2.382 209 S HA 0.030 5.649 4.470 1.916 0.000 0.228 209 S C 2.052 176.623 174.600 -0.048 0.000 1.027 209 S CA 1.346 59.490 58.200 -0.094 0.000 0.991 209 S CB -0.632 62.537 63.200 -0.052 0.000 0.823 209 S HN 0.902 nan 8.310 nan 0.000 0.469 210 A N 1.564 124.373 122.820 -0.018 0.000 1.930 210 A HA -0.062 5.408 4.320 1.916 0.000 0.217 210 A C 2.090 179.598 177.584 -0.126 0.000 1.175 210 A CA 1.724 53.668 52.037 -0.154 0.000 0.627 210 A CB -1.287 17.682 19.000 -0.053 0.000 0.815 210 A HN 0.754 nan 8.150 nan 0.000 0.443 211 H N 0.073 119.076 119.070 -0.113 0.000 2.387 211 H HA 0.034 5.737 4.556 1.911 0.000 0.299 211 H C 1.522 176.856 175.328 0.010 0.000 1.090 211 H CA 1.714 57.738 56.048 -0.039 0.000 1.332 211 H CB -0.324 29.407 29.762 -0.051 0.000 1.386 211 H HN 0.357 nan 8.280 nan 0.000 0.516 212 L N -0.226 120.947 121.223 -0.085 0.000 2.549 212 L HA -0.090 5.400 4.340 1.916 0.000 0.229 212 L C 2.128 178.989 176.870 -0.015 0.000 1.158 212 L CA 0.200 55.005 54.840 -0.057 0.000 0.842 212 L CB -0.119 41.940 42.059 0.000 0.000 0.952 212 L HN 0.215 nan 8.230 nan 0.000 0.452 213 V N 0.148 119.946 119.914 -0.194 0.000 2.490 213 V HA -0.232 5.038 4.120 1.916 0.000 0.250 213 V C 1.827 177.673 176.094 -0.414 0.000 1.061 213 V CA 1.688 63.679 62.300 -0.516 0.000 1.064 213 V CB -0.423 31.014 31.823 -0.644 0.000 0.670 213 V HN 0.604 nan 8.190 nan 0.000 0.461 214 N N -2.096 116.387 118.700 -0.363 0.000 2.397 214 N HA 0.203 6.093 4.740 1.916 0.000 0.190 214 N C 0.099 175.152 175.510 -0.762 0.000 1.099 214 N CA 0.334 53.079 53.050 -0.507 0.000 0.876 214 N CB 0.831 39.066 38.487 -0.421 0.000 1.143 214 N HN 0.403 nan 8.380 nan 0.000 0.468 215 F N 0.123 119.801 119.950 -0.455 0.000 2.640 215 F HA 0.426 6.090 4.527 1.894 0.000 0.324 215 F C 1.182 176.741 175.800 -0.402 0.000 1.077 215 F CA -0.786 56.941 58.000 -0.455 0.000 0.965 215 F CB 2.069 40.731 39.000 -0.563 0.000 1.351 215 F HN -0.430 nan 8.300 nan 0.000 0.487 216 K N -0.110 120.154 120.400 -0.226 0.000 2.402 216 K HA 0.283 5.753 4.320 1.916 0.000 0.203 216 K C 0.238 176.813 176.600 -0.042 0.000 1.077 216 K CA -0.110 56.051 56.287 -0.211 0.000 1.051 216 K CB 1.139 33.408 32.500 -0.385 0.000 0.907 216 K HN 0.684 nan 8.250 nan 0.000 0.554 217 G N 0.402 109.170 108.800 -0.052 0.000 2.335 217 G HA2 0.396 5.506 3.960 1.916 0.000 0.316 217 G HA3 0.396 5.506 3.960 1.916 0.000 0.316 217 G C -1.025 173.567 174.900 -0.513 0.000 1.129 217 G CA -0.089 44.987 45.100 -0.041 0.000 0.899 217 G HN -0.083 nan 8.290 nan 0.000 0.448 218 T N 0.719 114.926 114.554 -0.579 0.000 2.982 218 T HA 0.358 5.857 4.350 1.916 0.000 0.321 218 T C -0.745 173.949 174.700 -0.011 0.000 1.229 218 T CA -0.496 61.381 62.100 -0.372 0.000 1.044 218 T CB 1.894 70.704 68.868 -0.097 0.000 1.184 218 T HN 0.275 nan 8.240 nan 0.000 0.477 219 D N 1.457 121.984 120.400 0.211 0.000 2.398 219 D HA 0.215 6.005 4.640 1.916 0.000 0.210 219 D C 0.337 176.743 176.300 0.177 0.000 1.094 219 D CA 0.298 54.460 54.000 0.269 0.000 0.839 219 D CB 0.607 41.591 40.800 0.308 0.000 0.963 219 D HN 0.461 nan 8.370 nan 0.000 0.506 220 T N 0.859 115.451 114.554 0.064 0.000 3.364 220 T HA 0.097 5.597 4.350 1.916 0.000 0.323 220 T C 1.693 176.263 174.700 -0.218 0.000 1.323 220 T CA -0.171 61.849 62.100 -0.134 0.000 1.073 220 T CB 0.896 69.628 68.868 -0.227 0.000 1.150 220 T HN -0.168 nan 8.240 nan 0.000 0.727 221 V N 2.149 122.022 119.914 -0.068 0.000 2.469 221 V HA -0.255 5.015 4.120 1.916 0.000 0.251 221 V C 2.767 178.796 176.094 -0.110 0.000 1.064 221 V CA 2.110 64.395 62.300 -0.025 0.000 1.066 221 V CB -0.989 30.898 31.823 0.107 0.000 0.667 221 V HN 0.898 nan 8.190 nan 0.000 0.461 222 A N 0.671 123.340 122.820 -0.252 0.000 2.032 222 A HA -0.181 5.289 4.320 1.916 0.000 0.221 222 A C 2.403 179.884 177.584 -0.172 0.000 1.165 222 A CA 1.993 53.905 52.037 -0.208 0.000 0.645 222 A CB -1.106 17.688 19.000 -0.344 0.000 0.807 222 A HN 0.564 nan 8.150 nan 0.000 0.453 223 G N -0.521 108.156 108.800 -0.206 0.000 2.432 223 G HA2 -0.061 5.048 3.960 1.916 0.000 0.219 223 G HA3 -0.061 5.048 3.960 1.916 0.000 0.219 223 G C 1.299 176.098 174.900 -0.168 0.000 1.135 223 G CA 1.074 46.069 45.100 -0.174 0.000 0.767 223 G HN 0.359 nan 8.290 nan 0.000 0.550 224 L N 1.463 122.595 121.223 -0.152 0.000 1.989 224 L HA 0.024 5.513 4.340 1.916 0.000 0.211 224 L C 3.257 180.061 176.870 -0.110 0.000 1.071 224 L CA 1.807 56.556 54.840 -0.151 0.000 0.749 224 L CB -1.212 40.773 42.059 -0.124 0.000 0.890 224 L HN 0.285 nan 8.230 nan 0.000 0.431 225 A N -1.112 121.669 122.820 -0.065 0.000 1.930 225 A HA -0.169 5.301 4.320 1.916 0.000 0.217 225 A C 2.389 179.976 177.584 0.005 0.000 1.175 225 A CA 1.558 53.576 52.037 -0.033 0.000 0.627 225 A CB -0.785 18.209 19.000 -0.010 0.000 0.815 225 A HN 0.395 nan 8.150 nan 0.000 0.443 226 L N -0.393 120.851 121.223 0.035 0.000 2.017 226 L HA -0.173 5.317 4.340 1.916 0.000 0.208 226 L C 2.388 179.382 176.870 0.206 0.000 1.073 226 L CA 1.697 56.644 54.840 0.178 0.000 0.745 226 L CB -0.262 41.836 42.059 0.064 0.000 0.894 226 L HN 0.431 nan 8.230 nan 0.000 0.432 227 I N -0.087 120.484 120.570 0.001 0.000 2.163 227 I HA -0.365 4.955 4.170 1.916 0.000 0.243 227 I C 2.614 178.743 176.117 0.020 0.000 1.085 227 I CA 1.695 62.953 61.300 -0.071 0.000 1.347 227 I CB -0.349 37.320 38.000 -0.552 0.000 1.044 227 I HN 0.289 nan 8.210 nan 0.000 0.408 228 K N 1.377 121.751 120.400 -0.044 0.000 2.063 228 K HA -0.265 5.204 4.320 1.916 0.000 0.208 228 K C 2.228 178.790 176.600 -0.065 0.000 1.048 228 K CA 1.764 58.024 56.287 -0.044 0.000 0.928 228 K CB -0.053 32.410 32.500 -0.062 0.000 0.713 228 K HN 0.130 nan 8.250 nan 0.000 0.442 229 K N -0.996 119.334 120.400 -0.117 0.000 2.116 229 K HA -0.114 5.356 4.320 1.916 0.000 0.203 229 K C 1.289 177.607 176.600 -0.470 0.000 1.052 229 K CA 1.297 57.378 56.287 -0.344 0.000 0.952 229 K CB 0.064 32.249 32.500 -0.524 0.000 0.729 229 K HN 0.225 nan 8.250 nan 0.000 0.446 230 Y N -2.113 118.167 120.300 -0.034 0.000 2.498 230 Y HA 0.122 5.822 4.550 1.916 0.000 0.259 230 Y C 0.909 176.583 175.900 -0.376 0.000 1.086 230 Y CA 0.002 57.982 58.100 -0.200 0.000 1.287 230 Y CB 0.636 38.982 38.460 -0.191 0.000 1.146 230 Y HN 0.016 nan 8.280 nan 0.000 0.523 231 Y N -0.940 119.474 120.300 0.190 0.000 2.921 231 Y HA 0.523 6.225 4.550 1.919 0.000 0.246 231 Y C 1.145 177.138 175.900 0.155 0.000 1.030 231 Y CA 0.233 58.464 58.100 0.218 0.000 1.338 231 Y CB 0.489 39.161 38.460 0.354 0.000 1.493 231 Y HN -0.159 nan 8.280 nan 0.000 0.452 232 G N 1.022 109.982 108.800 0.266 0.000 2.895 232 G HA2 0.149 5.258 3.960 1.916 0.000 0.686 232 G HA3 0.149 5.258 3.960 1.916 0.000 0.686 232 G C -0.558 174.452 174.900 0.184 0.000 1.108 232 G CA -0.405 44.787 45.100 0.152 0.000 0.761 232 G HN 0.485 nan 8.290 nan 0.000 0.611 233 T N -0.351 114.271 114.554 0.113 0.000 2.906 233 T HA 0.728 6.228 4.350 1.916 0.000 0.295 233 T C 0.999 175.748 174.700 0.082 0.000 1.061 233 T CA -0.449 61.726 62.100 0.124 0.000 1.000 233 T CB 2.307 71.245 68.868 0.116 0.000 1.103 233 T HN 0.510 nan 8.240 nan 0.000 0.486 234 K N 0.498 120.947 120.400 0.082 0.000 2.097 234 K HA 0.006 5.476 4.320 1.916 0.000 0.205 234 K C 0.153 176.791 176.600 0.063 0.000 1.050 234 K CA 0.936 57.261 56.287 0.064 0.000 0.938 234 K CB -0.450 32.086 32.500 0.060 0.000 0.718 234 K HN 0.700 nan 8.250 nan 0.000 0.442 235 D N 0.592 121.039 120.400 0.077 0.000 2.382 235 D HA 0.007 5.797 4.640 1.916 0.000 0.240 235 D C -1.559 174.777 176.300 0.060 0.000 1.146 235 D CA -1.364 52.690 54.000 0.088 0.000 0.897 235 D CB 0.673 41.550 40.800 0.128 0.000 1.197 235 D HN -0.049 nan 8.370 nan 0.000 0.432 236 P HA -0.115 nan 4.420 nan 0.000 0.215 236 P C 0.251 177.544 177.300 -0.013 0.000 1.153 236 P CA 1.095 64.215 63.100 0.033 0.000 0.853 236 P CB 0.259 31.990 31.700 0.053 0.000 0.788 237 V N -6.183 113.702 119.914 -0.048 0.000 2.876 237 V HA 0.511 5.781 4.120 1.916 0.000 0.312 237 V C -2.226 173.712 176.094 -0.260 0.000 1.085 237 V CA -2.072 60.119 62.300 -0.182 0.000 0.945 237 V CB 1.918 33.581 31.823 -0.266 0.000 1.017 237 V HN -0.210 nan 8.190 nan 0.000 0.428 238 P HA 0.288 nan 4.420 nan 0.000 0.240 238 P C 0.570 177.713 177.300 -0.262 0.000 1.190 238 P CA 0.918 63.902 63.100 -0.194 0.000 0.781 238 P CB 0.579 32.115 31.700 -0.274 0.000 0.931 239 G N -1.201 107.313 108.800 -0.477 0.000 2.690 239 G HA2 0.604 5.714 3.960 1.916 0.000 0.293 239 G HA3 0.604 5.714 3.960 1.916 0.000 0.293 239 G C -2.119 172.426 174.900 -0.591 0.000 1.399 239 G CA -0.432 44.433 45.100 -0.392 0.000 0.890 239 G HN -0.113 nan 8.290 nan 0.000 0.485 240 Y N -0.585 119.777 120.300 0.105 0.000 2.581 240 Y HA 0.797 6.495 4.550 1.914 0.000 0.345 240 Y C 0.479 176.497 175.900 0.196 0.000 1.036 240 Y CA -0.741 57.452 58.100 0.154 0.000 1.042 240 Y CB 2.751 41.348 38.460 0.227 0.000 1.289 240 Y HN 0.712 nan 8.280 nan 0.000 0.471 241 S N 0.360 116.268 115.700 0.348 0.000 2.732 241 S HA 0.884 6.504 4.470 1.916 0.000 0.293 241 S C -1.593 173.117 174.600 0.183 0.000 1.159 241 S CA -0.521 57.879 58.200 0.333 0.000 0.847 241 S CB 1.333 64.702 63.200 0.281 0.000 1.169 241 S HN 0.810 nan 8.310 nan 0.000 0.501 242 V N 0.025 119.992 119.914 0.087 0.000 3.040 242 V HA 0.795 6.065 4.120 1.916 0.000 0.312 242 V C -2.968 173.036 176.094 -0.151 0.000 1.115 242 V CA -2.436 59.839 62.300 -0.042 0.000 0.998 242 V CB 0.562 32.339 31.823 -0.075 0.000 1.042 242 V HN 0.721 nan 8.190 nan 0.000 0.433 243 P HA 0.560 nan 4.420 nan 0.000 0.266 243 P C -0.537 176.513 177.300 -0.416 0.000 1.195 243 P CA 0.419 63.197 63.100 -0.536 0.000 0.768 243 P CB 0.695 31.627 31.700 -1.281 0.000 0.838 244 A N 1.643 124.260 122.820 -0.338 0.000 2.566 244 A HA 0.693 6.163 4.320 1.916 0.000 0.297 244 A C -0.769 176.708 177.584 -0.178 0.000 1.059 244 A CA -0.499 51.393 52.037 -0.241 0.000 0.691 244 A CB 1.280 20.147 19.000 -0.221 0.000 1.282 244 A HN 0.553 nan 8.150 nan 0.000 0.401 245 A N 1.048 123.789 122.820 -0.133 0.000 2.287 245 A HA 0.706 6.175 4.320 1.916 0.000 0.273 245 A C 0.248 177.753 177.584 -0.133 0.000 1.091 245 A CA 0.316 52.310 52.037 -0.071 0.000 0.817 245 A CB 0.201 19.190 19.000 -0.018 0.000 1.069 245 A HN 1.116 nan 8.150 nan 0.000 0.492 246 E N -0.788 119.354 120.200 -0.098 0.000 2.393 246 E HA 0.462 5.962 4.350 1.916 0.000 0.265 246 E C -0.241 176.276 176.600 -0.139 0.000 0.941 246 E CA -0.712 55.594 56.400 -0.155 0.000 0.801 246 E CB 0.518 30.172 29.700 -0.077 0.000 1.313 246 E HN 0.624 nan 8.360 nan 0.000 0.435 247 H N -0.001 119.066 119.070 -0.004 0.000 2.421 247 H HA -0.140 5.565 4.556 1.916 0.000 0.298 247 H C 2.205 177.557 175.328 0.040 0.000 1.087 247 H CA 2.366 58.415 56.048 0.002 0.000 1.330 247 H CB 0.071 29.812 29.762 -0.036 0.000 1.388 247 H HN 0.606 nan 8.280 nan 0.000 0.526 248 S N -0.049 115.732 115.700 0.135 0.000 2.382 248 S HA -0.207 5.413 4.470 1.916 0.000 0.228 248 S C 2.245 176.934 174.600 0.148 0.000 1.027 248 S CA 1.532 59.801 58.200 0.116 0.000 0.991 248 S CB -0.796 62.449 63.200 0.074 0.000 0.823 248 S HN 0.628 nan 8.310 nan 0.000 0.469 249 T N -0.426 114.220 114.554 0.154 0.000 3.023 249 T HA 0.195 5.695 4.350 1.916 0.000 0.266 249 T C 1.701 176.623 174.700 0.371 0.000 1.093 249 T CA 0.489 62.736 62.100 0.245 0.000 1.129 249 T CB -0.357 68.645 68.868 0.223 0.000 0.899 249 T HN 0.315 nan 8.240 nan 0.000 0.491 250 I N 2.864 123.594 120.570 0.266 0.000 2.364 250 I HA -0.000 5.320 4.170 1.916 0.000 0.241 250 I C 3.017 179.339 176.117 0.342 0.000 1.082 250 I CA 1.750 63.210 61.300 0.267 0.000 1.401 250 I CB -1.766 36.346 38.000 0.186 0.000 1.126 250 I HN 0.469 nan 8.210 nan 0.000 0.429 251 T N 0.057 114.769 114.554 0.262 0.000 2.915 251 T HA -0.022 5.478 4.350 1.916 0.000 0.269 251 T C 1.963 176.830 174.700 0.277 0.000 1.071 251 T CA 1.029 63.298 62.100 0.283 0.000 1.132 251 T CB -0.499 68.484 68.868 0.192 0.000 0.878 251 T HN 0.244 nan 8.240 nan 0.000 0.479 252 A N 0.491 123.457 122.820 0.243 0.000 2.076 252 A HA 0.011 5.481 4.320 1.916 0.000 0.220 252 A C 1.843 179.463 177.584 0.059 0.000 1.160 252 A CA 1.021 53.122 52.037 0.107 0.000 0.653 252 A CB -1.231 17.777 19.000 0.014 0.000 0.801 252 A HN 0.766 nan 8.150 nan 0.000 0.455 253 W N -0.708 120.621 121.300 0.048 0.000 2.800 253 W HA 0.372 6.182 4.660 1.917 0.000 0.249 253 W C 1.311 177.866 176.519 0.059 0.000 1.294 253 W CA 1.230 58.588 57.345 0.021 0.000 1.402 253 W CB -0.307 29.179 29.460 0.042 0.000 1.126 253 W HN 0.649 nan 8.180 nan 0.000 0.652 254 G N 0.201 109.177 108.800 0.294 0.000 2.675 254 G HA2 -0.274 4.836 3.960 1.916 0.000 0.686 254 G HA3 -0.274 4.836 3.960 1.916 0.000 0.686 254 G C 0.422 175.429 174.900 0.178 0.000 1.215 254 G CA -0.194 45.040 45.100 0.224 0.000 0.777 254 G HN 0.125 nan 8.290 nan 0.000 0.638 255 K N -0.265 120.132 120.400 -0.005 0.000 2.103 255 K HA -0.108 5.361 4.320 1.916 0.000 0.207 255 K C 1.489 177.862 176.600 -0.379 0.000 1.048 255 K CA 1.982 58.035 56.287 -0.391 0.000 0.930 255 K CB -0.062 32.099 32.500 -0.565 0.000 0.716 255 K HN 0.444 nan 8.250 nan 0.000 0.444 256 D N -0.250 119.999 120.400 -0.251 0.000 2.363 256 D HA -0.059 5.731 4.640 1.916 0.000 0.226 256 D C 0.401 176.346 176.300 -0.592 0.000 1.020 256 D CA 0.718 54.468 54.000 -0.417 0.000 0.892 256 D CB 0.162 40.696 40.800 -0.442 0.000 0.900 256 D HN 0.381 nan 8.370 nan 0.000 0.531 257 H N -0.399 118.626 119.070 -0.074 0.000 2.475 257 H HA 0.142 5.847 4.556 1.916 0.000 0.276 257 H C 1.292 176.529 175.328 -0.151 0.000 1.126 257 H CA -0.126 55.896 56.048 -0.043 0.000 1.023 257 H CB 0.691 30.525 29.762 0.119 0.000 1.669 257 H HN 0.257 nan 8.280 nan 0.000 0.573 258 E N 1.993 122.084 120.200 -0.183 0.000 2.097 258 E HA -0.198 5.302 4.350 1.916 0.000 0.196 258 E C 2.200 178.325 176.600 -0.791 0.000 1.000 258 E CA 1.133 57.279 56.400 -0.424 0.000 0.804 258 E CB 0.299 29.746 29.700 -0.423 0.000 0.740 258 E HN 0.302 nan 8.360 nan 0.000 0.454 259 K N 0.325 120.363 120.400 -0.602 0.000 2.057 259 K HA -0.194 5.276 4.320 1.916 0.000 0.207 259 K C 1.543 177.920 176.600 -0.371 0.000 1.049 259 K CA 1.786 57.752 56.287 -0.536 0.000 0.931 259 K CB -0.021 32.288 32.500 -0.319 0.000 0.714 259 K HN 0.108 nan 8.250 nan 0.000 0.440 260 D N 0.674 120.901 120.400 -0.288 0.000 2.123 260 D HA -0.169 5.620 4.640 1.916 0.000 0.196 260 D C 1.825 177.644 176.300 -0.801 0.000 0.992 260 D CA 1.412 55.222 54.000 -0.317 0.000 0.833 260 D CB -0.209 40.559 40.800 -0.053 0.000 0.954 260 D HN 0.390 nan 8.370 nan 0.000 0.455 261 A N 0.915 123.081 122.820 -1.091 0.000 1.858 261 A HA -0.176 5.294 4.320 1.916 0.000 0.216 261 A C 2.058 179.408 177.584 -0.391 0.000 1.190 261 A CA 1.002 52.192 52.037 -1.412 0.000 0.617 261 A CB -0.862 17.546 19.000 -0.986 0.000 0.827 261 A HN 0.072 nan 8.150 nan 0.000 0.443 262 F N 0.059 119.766 119.950 -0.406 0.000 2.095 262 F HA -0.141 5.537 4.527 1.918 0.000 0.298 262 F C 2.382 178.129 175.800 -0.088 0.000 1.104 262 F CA 1.263 59.129 58.000 -0.224 0.000 1.232 262 F CB -1.197 37.427 39.000 -0.628 0.000 0.987 262 F HN 0.504 nan 8.300 nan 0.000 0.475 263 E N -0.726 119.501 120.200 0.045 0.000 2.058 263 E HA -0.302 5.198 4.350 1.916 0.000 0.194 263 E C 2.234 178.870 176.600 0.060 0.000 0.997 263 E CA 1.579 58.009 56.400 0.050 0.000 0.801 263 E CB -0.330 29.375 29.700 0.007 0.000 0.746 263 E HN 0.488 nan 8.360 nan 0.000 0.450 264 H N 0.161 119.170 119.070 -0.101 0.000 2.319 264 H HA -0.102 5.604 4.556 1.916 0.000 0.299 264 H C 1.963 177.325 175.328 0.057 0.000 1.092 264 H CA 2.317 58.359 56.048 -0.010 0.000 1.302 264 H CB -0.134 29.624 29.762 -0.008 0.000 1.373 264 H HN 0.209 nan 8.280 nan 0.000 0.497 265 I N 0.105 120.755 120.570 0.134 0.000 2.202 265 I HA -0.224 5.096 4.170 1.916 0.000 0.242 265 I C 2.493 178.709 176.117 0.165 0.000 1.091 265 I CA 1.302 62.711 61.300 0.182 0.000 1.368 265 I CB -0.274 37.886 38.000 0.267 0.000 1.058 265 I HN 0.335 nan 8.210 nan 0.000 0.410 266 V N -2.486 117.519 119.914 0.151 0.000 2.626 266 V HA -0.177 5.093 4.120 1.916 0.000 0.252 266 V C 2.166 178.284 176.094 0.040 0.000 1.067 266 V CA 2.092 64.463 62.300 0.118 0.000 1.081 266 V CB -1.347 30.553 31.823 0.129 0.000 0.686 266 V HN 0.351 nan 8.190 nan 0.000 0.468 267 T N -0.413 114.130 114.554 -0.019 0.000 2.896 267 T HA -0.082 5.417 4.350 1.916 0.000 0.263 267 T C 2.010 176.604 174.700 -0.176 0.000 1.050 267 T CA 1.410 63.465 62.100 -0.075 0.000 1.140 267 T CB -0.261 68.570 68.868 -0.061 0.000 0.877 267 T HN 0.449 nan 8.240 nan 0.000 0.457 268 Q N 0.294 119.903 119.800 -0.319 0.000 2.124 268 Q HA 0.026 5.516 4.340 1.916 0.000 0.202 268 Q C 0.341 175.908 176.000 -0.721 0.000 0.977 268 Q CA 1.117 56.568 55.803 -0.587 0.000 0.850 268 Q CB -0.201 28.041 28.738 -0.826 0.000 0.901 268 Q HN 0.573 nan 8.270 nan 0.000 0.429 269 F N 0.355 120.272 119.950 -0.056 0.000 2.664 269 F HA 0.160 5.837 4.527 1.918 0.000 0.322 269 F C 1.255 177.029 175.800 -0.044 0.000 1.324 269 F CA -0.402 57.574 58.000 -0.041 0.000 1.154 269 F CB 0.430 39.408 39.000 -0.037 0.000 1.236 269 F HN -0.075 nan 8.300 nan 0.000 0.532 270 S N -1.353 114.364 115.700 0.028 0.000 2.489 270 S HA -0.099 5.521 4.470 1.916 0.000 0.228 270 S C 1.541 176.152 174.600 0.018 0.000 0.995 270 S CA 0.836 59.043 58.200 0.012 0.000 0.934 270 S CB -0.194 62.994 63.200 -0.019 0.000 0.771 270 S HN 0.390 nan 8.310 nan 0.000 0.522 271 S N 0.336 116.056 115.700 0.034 0.000 2.730 271 S HA 0.497 6.117 4.470 1.916 0.000 0.244 271 S C 0.171 174.789 174.600 0.030 0.000 1.022 271 S CA -0.046 58.168 58.200 0.023 0.000 1.014 271 S CB -0.017 63.192 63.200 0.015 0.000 0.963 271 S HN 0.645 nan 8.310 nan 0.000 0.540 272 V N -2.900 117.046 119.914 0.053 0.000 3.102 272 V HA 0.766 6.036 4.120 1.916 0.000 0.312 272 V C -3.313 172.779 176.094 -0.004 0.000 1.135 272 V CA -3.129 59.187 62.300 0.027 0.000 1.022 272 V CB 0.886 32.741 31.823 0.054 0.000 1.056 272 V HN -0.094 nan 8.190 nan 0.000 0.436 273 P HA 0.328 nan 4.420 nan 0.000 0.269 273 P C -0.899 176.338 177.300 -0.106 0.000 1.209 273 P CA 0.178 63.227 63.100 -0.085 0.000 0.776 273 P CB 0.926 32.563 31.700 -0.105 0.000 0.876 274 V N 2.275 122.110 119.914 -0.131 0.000 2.668 274 V HA 0.449 5.719 4.120 1.916 0.000 0.304 274 V C -0.731 175.243 176.094 -0.200 0.000 1.071 274 V CA -0.517 61.681 62.300 -0.170 0.000 0.894 274 V CB 2.032 33.804 31.823 -0.085 0.000 1.008 274 V HN 0.546 nan 8.190 nan 0.000 0.425 275 S N 5.504 121.078 115.700 -0.210 0.000 2.499 275 S HA 0.751 6.371 4.470 1.916 0.000 0.279 275 S C -0.880 173.601 174.600 -0.198 0.000 1.219 275 S CA -0.402 57.672 58.200 -0.209 0.000 1.062 275 S CB 1.145 64.237 63.200 -0.181 0.000 0.978 275 S HN 0.862 nan 8.310 nan 0.000 0.489 276 V N 5.939 125.720 119.914 -0.222 0.000 2.409 276 V HA 0.363 5.633 4.120 1.916 0.000 0.290 276 V C 0.123 176.112 176.094 -0.175 0.000 1.017 276 V CA -0.928 61.264 62.300 -0.179 0.000 0.841 276 V CB 1.428 33.160 31.823 -0.151 0.000 1.003 276 V HN 0.765 nan 8.190 nan 0.000 0.426 277 V N 4.894 124.712 119.914 -0.159 0.000 2.540 277 V HA 0.134 5.404 4.120 1.916 0.000 0.297 277 V C 1.095 177.163 176.094 -0.044 0.000 1.024 277 V CA 1.150 63.355 62.300 -0.159 0.000 1.105 277 V CB 1.610 33.223 31.823 -0.350 0.000 0.938 277 V HN 1.025 nan 8.190 nan 0.000 0.482 278 S N 3.413 119.139 115.700 0.042 0.000 2.701 278 S HA 0.143 5.763 4.470 1.916 0.000 0.242 278 S C 0.748 175.458 174.600 0.183 0.000 1.025 278 S CA 0.128 58.457 58.200 0.215 0.000 1.016 278 S CB 0.069 63.435 63.200 0.276 0.000 0.977 278 S HN 1.011 nan 8.310 nan 0.000 0.546 279 D N 0.461 120.924 120.400 0.106 0.000 2.402 279 D HA 0.195 5.984 4.640 1.916 0.000 0.216 279 D C 0.936 177.236 176.300 0.000 0.000 1.128 279 D CA 0.027 54.051 54.000 0.041 0.000 0.833 279 D CB -0.170 40.644 40.800 0.023 0.000 0.971 279 D HN 0.015 nan 8.370 nan 0.000 0.503 280 S N -0.145 115.529 115.700 -0.043 0.000 2.392 280 S HA -0.174 5.445 4.470 1.916 0.000 0.232 280 S C 0.859 175.083 174.600 -0.628 0.000 1.041 280 S CA 1.433 59.403 58.200 -0.382 0.000 1.026 280 S CB -0.265 62.508 63.200 -0.712 0.000 0.845 280 S HN 0.554 nan 8.310 nan 0.000 0.465 281 Y N -0.872 119.452 120.300 0.039 0.000 2.784 281 Y HA 0.394 6.095 4.550 1.917 0.000 0.267 281 Y C 0.132 176.028 175.900 -0.006 0.000 1.117 281 Y CA -0.464 57.638 58.100 0.004 0.000 1.231 281 Y CB 0.852 39.302 38.460 -0.016 0.000 1.441 281 Y HN 0.053 nan 8.280 nan 0.000 0.469 282 D N 0.188 120.664 120.400 0.128 0.000 2.312 282 D HA 0.086 5.876 4.640 1.916 0.000 0.229 282 D C 0.130 176.422 176.300 -0.014 0.000 1.337 282 D CA -0.175 53.854 54.000 0.048 0.000 0.964 282 D CB 1.022 41.878 40.800 0.094 0.000 1.456 282 D HN 0.183 nan 8.370 nan 0.000 0.547 283 I N 3.775 124.238 120.570 -0.179 0.000 2.264 283 I HA -0.202 5.118 4.170 1.916 0.000 0.248 283 I C 1.114 177.128 176.117 -0.172 0.000 1.111 283 I CA 1.730 62.893 61.300 -0.228 0.000 1.382 283 I CB -0.217 37.533 38.000 -0.417 0.000 1.060 283 I HN 0.461 nan 8.210 nan 0.000 0.418 284 Y N -0.242 120.121 120.300 0.105 0.000 2.220 284 Y HA -0.172 5.526 4.550 1.914 0.000 0.291 284 Y C 2.521 178.485 175.900 0.106 0.000 1.129 284 Y CA 1.316 59.475 58.100 0.098 0.000 1.161 284 Y CB -0.744 37.760 38.460 0.073 0.000 0.997 284 Y HN 0.322 nan 8.280 nan 0.000 0.522 285 N N 0.783 119.606 118.700 0.204 0.000 2.120 285 N HA -0.196 5.694 4.740 1.916 0.000 0.188 285 N C 1.874 177.456 175.510 0.121 0.000 1.024 285 N CA 1.489 54.621 53.050 0.136 0.000 0.852 285 N CB -0.361 38.178 38.487 0.087 0.000 1.003 285 N HN 0.262 nan 8.380 nan 0.000 0.424 286 A N -0.140 122.755 122.820 0.126 0.000 1.908 286 A HA -0.155 5.315 4.320 1.916 0.000 0.218 286 A C 2.626 180.362 177.584 0.254 0.000 1.181 286 A CA 1.586 53.712 52.037 0.148 0.000 0.627 286 A CB -1.187 17.966 19.000 0.256 0.000 0.818 286 A HN 0.596 nan 8.150 nan 0.000 0.445 287 C N -1.404 118.091 119.300 0.325 0.000 2.476 287 C HA -0.011 5.599 4.460 1.916 0.000 0.278 287 C C 2.699 177.901 174.990 0.353 0.000 1.274 287 C CA 1.187 60.456 59.018 0.418 0.000 1.713 287 C CB -0.959 26.971 27.740 0.317 0.000 2.039 287 C HN 0.788 nan 8.230 nan 0.000 0.484 288 E N 0.403 120.755 120.200 0.253 0.000 2.076 288 E HA -0.117 5.383 4.350 1.916 0.000 0.190 288 E C 2.036 178.728 176.600 0.154 0.000 0.979 288 E CA 0.956 57.473 56.400 0.195 0.000 0.807 288 E CB 0.108 29.901 29.700 0.155 0.000 0.761 288 E HN 0.544 nan 8.360 nan 0.000 0.454 289 K N -0.406 120.071 120.400 0.127 0.000 2.262 289 K HA 0.163 5.633 4.320 1.916 0.000 0.200 289 K C 2.074 178.709 176.600 0.058 0.000 1.058 289 K CA 0.317 56.648 56.287 0.073 0.000 0.974 289 K CB 0.332 32.855 32.500 0.039 0.000 0.910 289 K HN 0.085 nan 8.250 nan 0.000 0.484 290 I N -0.554 120.035 120.570 0.031 0.000 2.188 290 I HA -0.165 5.155 4.170 1.916 0.000 0.237 290 I C 1.938 178.087 176.117 0.053 0.000 1.073 290 I CA 1.285 62.544 61.300 -0.068 0.000 1.359 290 I CB -0.370 37.465 38.000 -0.274 0.000 1.083 290 I HN 0.237 nan 8.210 nan 0.000 0.412 291 W N 1.007 122.456 121.300 0.248 0.000 2.381 291 W HA -0.061 5.750 4.660 1.919 0.000 0.301 291 W C 2.468 179.153 176.519 0.277 0.000 1.205 291 W CA 0.749 58.243 57.345 0.248 0.000 1.285 291 W CB -0.551 29.043 29.460 0.223 0.000 1.133 291 W HN 0.141 nan 8.180 nan 0.000 0.521 292 G N -0.653 108.411 108.800 0.440 0.000 2.712 292 G HA2 0.019 5.129 3.960 1.916 0.000 0.212 292 G HA3 0.019 5.129 3.960 1.916 0.000 0.212 292 G C 1.004 175.918 174.900 0.024 0.000 1.142 292 G CA 0.676 45.893 45.100 0.195 0.000 0.789 292 G HN 0.278 nan 8.290 nan 0.000 0.535 293 E N -0.474 119.784 120.200 0.096 0.000 3.596 293 E HA 0.037 5.537 4.350 1.916 0.000 0.188 293 E C 1.319 177.981 176.600 0.102 0.000 1.232 293 E CA -0.144 56.291 56.400 0.059 0.000 1.460 293 E CB 0.215 29.938 29.700 0.038 0.000 1.513 293 E HN -0.030 nan 8.360 nan 0.000 0.530 294 D N 1.272 121.726 120.400 0.091 0.000 2.123 294 D HA -0.121 5.669 4.640 1.916 0.000 0.196 294 D C 1.598 178.012 176.300 0.192 0.000 0.992 294 D CA 1.256 55.316 54.000 0.100 0.000 0.833 294 D CB 0.158 40.975 40.800 0.028 0.000 0.954 294 D HN 0.133 nan 8.370 nan 0.000 0.455 295 L N 0.101 121.421 121.223 0.163 0.000 2.769 295 L HA 0.275 5.765 4.340 1.916 0.000 0.240 295 L C 2.032 178.955 176.870 0.088 0.000 1.163 295 L CA -0.232 54.664 54.840 0.094 0.000 0.962 295 L CB 0.264 42.400 42.059 0.129 0.000 1.258 295 L HN -0.116 nan 8.230 nan 0.000 0.513 296 R N 0.919 121.545 120.500 0.211 0.000 2.127 296 R HA -0.206 5.284 4.340 1.916 0.000 0.238 296 R C 2.373 178.753 176.300 0.134 0.000 1.134 296 R CA 1.877 58.109 56.100 0.220 0.000 0.975 296 R CB -0.191 30.161 30.300 0.086 0.000 0.865 296 R HN 0.575 nan 8.270 nan 0.000 0.447 297 H N -0.409 118.710 119.070 0.081 0.000 2.491 297 H HA -0.070 5.636 4.556 1.917 0.000 0.290 297 H C 1.680 177.024 175.328 0.026 0.000 1.050 297 H CA 0.917 56.986 56.048 0.036 0.000 1.309 297 H CB -0.274 29.504 29.762 0.026 0.000 1.392 297 H HN 0.306 nan 8.280 nan 0.000 0.554 298 L N 0.162 121.147 121.223 -0.396 0.000 2.509 298 L HA 0.123 5.613 4.340 1.916 0.000 0.222 298 L C 2.093 178.896 176.870 -0.111 0.000 1.123 298 L CA 0.212 54.912 54.840 -0.232 0.000 0.856 298 L CB 0.072 41.986 42.059 -0.242 0.000 0.985 298 L HN 0.181 nan 8.230 nan 0.000 0.456 299 I N -0.641 119.879 120.570 -0.082 0.000 2.685 299 I HA -0.106 5.214 4.170 1.916 0.000 0.251 299 I C 2.311 178.167 176.117 -0.435 0.000 1.102 299 I CA 0.592 61.814 61.300 -0.129 0.000 1.442 299 I CB 0.007 38.024 38.000 0.029 0.000 1.194 299 I HN 0.039 nan 8.210 nan 0.000 0.448 300 V N -0.886 118.760 119.914 -0.446 0.000 3.026 300 V HA -0.121 5.149 4.120 1.916 0.000 0.265 300 V C 2.100 177.838 176.094 -0.594 0.000 1.121 300 V CA 1.806 63.559 62.300 -0.911 0.000 1.142 300 V CB -1.126 30.521 31.823 -0.293 0.000 0.730 300 V HN 0.498 nan 8.190 nan 0.000 0.503 301 S N -0.748 114.769 115.700 -0.304 0.000 2.593 301 S HA 0.235 5.855 4.470 1.916 0.000 0.217 301 S C 0.986 175.518 174.600 -0.114 0.000 0.966 301 S CA -0.419 57.694 58.200 -0.146 0.000 0.914 301 S CB -0.281 62.879 63.200 -0.066 0.000 0.776 301 S HN 0.683 nan 8.310 nan 0.000 0.523 302 R N 1.844 122.247 120.500 -0.162 0.000 2.582 302 R HA 0.414 5.904 4.340 1.916 0.000 0.271 302 R C 0.375 176.694 176.300 0.031 0.000 1.078 302 R CA -0.142 55.927 56.100 -0.051 0.000 1.127 302 R CB 0.669 30.942 30.300 -0.045 0.000 1.038 302 R HN 0.281 nan 8.270 nan 0.000 0.500 303 S N 0.188 115.904 115.700 0.027 0.000 2.579 303 S HA -0.022 5.598 4.470 1.916 0.000 0.275 303 S C 1.130 175.758 174.600 0.048 0.000 1.345 303 S CA -0.384 57.839 58.200 0.038 0.000 1.031 303 S CB 1.046 64.253 63.200 0.012 0.000 0.892 303 S HN 0.589 nan 8.310 nan 0.000 0.529 304 T N 3.554 118.131 114.554 0.038 0.000 2.849 304 T HA -0.107 5.393 4.350 1.916 0.000 0.270 304 T C 1.442 176.126 174.700 -0.026 0.000 1.066 304 T CA 1.639 63.742 62.100 0.005 0.000 1.130 304 T CB -0.246 68.620 68.868 -0.003 0.000 0.864 304 T HN 0.677 nan 8.240 nan 0.000 0.481 305 Q N 0.229 120.014 119.800 -0.025 0.000 2.403 305 Q HA 0.419 5.908 4.340 1.916 0.000 0.203 305 Q C 0.967 176.938 176.000 -0.049 0.000 0.932 305 Q CA 0.297 56.073 55.803 -0.046 0.000 0.945 305 Q CB 0.457 29.171 28.738 -0.041 0.000 1.045 305 Q HN 0.411 nan 8.270 nan 0.000 0.511 306 A N 1.085 123.885 122.820 -0.034 0.000 3.234 306 A HA 0.326 5.796 4.320 1.916 0.000 0.247 306 A C -2.626 174.934 177.584 -0.040 0.000 0.938 306 A CA -1.166 50.850 52.037 -0.034 0.000 1.039 306 A CB 0.248 19.240 19.000 -0.013 0.000 1.197 306 A HN -0.016 nan 8.150 nan 0.000 0.498 307 P HA 0.183 nan 4.420 nan 0.000 0.270 307 P C -0.048 177.170 177.300 -0.136 0.000 1.223 307 P CA -0.109 62.946 63.100 -0.076 0.000 0.785 307 P CB 0.932 32.566 31.700 -0.111 0.000 0.923 308 L N 2.756 123.864 121.223 -0.191 0.000 2.367 308 L HA 0.258 5.748 4.340 1.916 0.000 0.275 308 L C -0.266 176.388 176.870 -0.359 0.000 1.129 308 L CA 0.081 54.721 54.840 -0.332 0.000 0.839 308 L CB -0.540 41.208 42.059 -0.517 0.000 1.133 308 L HN 0.183 nan 8.230 nan 0.000 0.453 309 I N 6.872 127.234 120.570 -0.347 0.000 2.359 309 I HA 0.312 5.632 4.170 1.916 0.000 0.284 309 I C -0.158 175.738 176.117 -0.369 0.000 1.018 309 I CA -0.326 60.784 61.300 -0.317 0.000 1.173 309 I CB 0.861 38.722 38.000 -0.232 0.000 1.326 309 I HN 0.521 nan 8.210 nan 0.000 0.462 310 I N 6.060 126.381 120.570 -0.415 0.000 2.496 310 I HA 0.214 5.534 4.170 1.916 0.000 0.285 310 I C 0.597 176.575 176.117 -0.231 0.000 1.080 310 I CA -0.072 60.992 61.300 -0.392 0.000 1.404 310 I CB 0.672 38.424 38.000 -0.413 0.000 1.403 310 I HN 0.560 nan 8.210 nan 0.000 0.539 311 R N 8.815 129.217 120.500 -0.163 0.000 2.310 311 R HA 0.406 5.896 4.340 1.916 0.000 0.316 311 R C -2.596 173.672 176.300 -0.052 0.000 1.004 311 R CA -1.654 54.384 56.100 -0.103 0.000 0.900 311 R CB 1.103 31.351 30.300 -0.087 0.000 1.152 311 R HN 0.269 nan 8.270 nan 0.000 0.513 312 P HA 0.126 nan 4.420 nan 0.000 0.272 312 P C -0.758 176.553 177.300 0.020 0.000 1.230 312 P CA 0.010 63.098 63.100 -0.020 0.000 0.788 312 P CB 0.997 32.677 31.700 -0.034 0.000 0.949 313 D N -0.876 119.553 120.400 0.047 0.000 2.881 313 D HA 0.178 5.968 4.640 1.916 0.000 0.325 313 D C -0.969 175.372 176.300 0.068 0.000 1.621 313 D CA -0.067 53.989 54.000 0.092 0.000 0.785 313 D CB -0.036 40.868 40.800 0.174 0.000 1.233 313 D HN 0.377 nan 8.370 nan 0.000 0.447 314 S N -1.818 113.902 115.700 0.034 0.000 2.611 314 S HA 0.756 6.376 4.470 1.916 0.000 0.270 314 S C 0.194 174.808 174.600 0.024 0.000 1.131 314 S CA -0.330 57.882 58.200 0.021 0.000 0.826 314 S CB 1.335 64.532 63.200 -0.005 0.000 1.095 314 S HN 0.795 nan 8.310 nan 0.000 0.461 315 G N 1.337 110.159 108.800 0.036 0.000 2.655 315 G HA2 -0.004 5.106 3.960 1.916 0.000 0.680 315 G HA3 -0.004 5.106 3.960 1.916 0.000 0.680 315 G C -0.620 174.317 174.900 0.062 0.000 1.302 315 G CA -0.327 44.809 45.100 0.060 0.000 0.872 315 G HN 1.388 nan 8.290 nan 0.000 0.540 316 N N 1.071 119.813 118.700 0.071 0.000 2.440 316 N HA 0.413 6.303 4.740 1.916 0.000 0.265 316 N C -0.623 174.925 175.510 0.064 0.000 1.239 316 N CA -0.586 52.501 53.050 0.061 0.000 0.909 316 N CB 1.104 39.627 38.487 0.059 0.000 1.066 316 N HN 0.181 nan 8.380 nan 0.000 0.474 317 P HA -0.182 nan 4.420 nan 0.000 0.215 317 P C 1.397 178.735 177.300 0.063 0.000 1.153 317 P CA 0.821 63.958 63.100 0.062 0.000 0.853 317 P CB 0.198 31.936 31.700 0.062 0.000 0.788 318 L N -0.312 120.944 121.223 0.055 0.000 2.005 318 L HA -0.161 5.328 4.340 1.916 0.000 0.207 318 L C 1.660 178.561 176.870 0.051 0.000 1.072 318 L CA 2.040 56.910 54.840 0.050 0.000 0.744 318 L CB -0.787 41.297 42.059 0.041 0.000 0.895 318 L HN -0.054 nan 8.230 nan 0.000 0.433 319 D N -0.665 119.769 120.400 0.057 0.000 2.123 319 D HA -0.170 5.620 4.640 1.916 0.000 0.196 319 D C 2.033 178.383 176.300 0.083 0.000 0.992 319 D CA 1.767 55.803 54.000 0.060 0.000 0.833 319 D CB -0.251 40.586 40.800 0.061 0.000 0.954 319 D HN 0.342 nan 8.370 nan 0.000 0.455 320 T N 0.614 115.237 114.554 0.115 0.000 2.701 320 T HA -0.079 5.421 4.350 1.916 0.000 0.263 320 T C 2.314 177.080 174.700 0.109 0.000 1.040 320 T CA 0.743 62.950 62.100 0.178 0.000 1.147 320 T CB -0.423 68.525 68.868 0.134 0.000 0.865 320 T HN -0.045 nan 8.240 nan 0.000 0.426 321 V N 1.756 121.691 119.914 0.036 0.000 2.282 321 V HA -0.171 5.099 4.120 1.916 0.000 0.249 321 V C 2.519 178.562 176.094 -0.086 0.000 1.057 321 V CA 1.637 63.911 62.300 -0.042 0.000 1.032 321 V CB -0.715 31.077 31.823 -0.052 0.000 0.645 321 V HN 0.438 nan 8.190 nan 0.000 0.447 322 L N -0.445 120.754 121.223 -0.041 0.000 2.083 322 L HA -0.203 5.287 4.340 1.916 0.000 0.209 322 L C 2.563 179.403 176.870 -0.051 0.000 1.083 322 L CA 1.960 56.763 54.840 -0.062 0.000 0.752 322 L CB -0.572 41.503 42.059 0.027 0.000 0.899 322 L HN 0.330 nan 8.230 nan 0.000 0.433 323 K N 0.034 120.435 120.400 0.002 0.000 2.103 323 K HA -0.110 5.360 4.320 1.916 0.000 0.204 323 K C 2.032 178.663 176.600 0.051 0.000 1.052 323 K CA 0.878 57.161 56.287 -0.007 0.000 0.945 323 K CB 0.117 32.548 32.500 -0.114 0.000 0.722 323 K HN 0.017 nan 8.250 nan 0.000 0.443 324 V N 1.831 121.808 119.914 0.104 0.000 2.287 324 V HA -0.271 4.999 4.120 1.916 0.000 0.248 324 V C 2.285 178.330 176.094 -0.081 0.000 1.053 324 V CA 1.696 64.040 62.300 0.073 0.000 1.027 324 V CB -0.343 31.496 31.823 0.028 0.000 0.646 324 V HN 0.331 nan 8.190 nan 0.000 0.447 325 L N -0.311 120.745 121.223 -0.277 0.000 2.046 325 L HA -0.214 5.276 4.340 1.916 0.000 0.208 325 L C 2.587 179.272 176.870 -0.308 0.000 1.077 325 L CA 2.003 56.469 54.840 -0.624 0.000 0.747 325 L CB -0.581 40.651 42.059 -1.378 0.000 0.896 325 L HN 0.435 nan 8.230 nan 0.000 0.432 326 E N 0.834 121.001 120.200 -0.056 0.000 2.058 326 E HA -0.247 5.252 4.350 1.916 0.000 0.194 326 E C 2.311 179.008 176.600 0.163 0.000 0.997 326 E CA 1.425 57.938 56.400 0.188 0.000 0.801 326 E CB -0.059 29.730 29.700 0.149 0.000 0.746 326 E HN 0.437 nan 8.360 nan 0.000 0.450 327 I N 0.885 121.523 120.570 0.113 0.000 2.127 327 I HA -0.327 4.993 4.170 1.916 0.000 0.241 327 I C 2.487 178.720 176.117 0.195 0.000 1.075 327 I CA 1.086 62.474 61.300 0.148 0.000 1.334 327 I CB -0.243 37.861 38.000 0.172 0.000 1.040 327 I HN 0.225 nan 8.210 nan 0.000 0.405 328 L N 0.226 121.560 121.223 0.184 0.000 2.083 328 L HA -0.147 5.343 4.340 1.916 0.000 0.209 328 L C 2.604 179.689 176.870 0.358 0.000 1.083 328 L CA 1.498 56.512 54.840 0.290 0.000 0.752 328 L CB -1.118 41.000 42.059 0.098 0.000 0.899 328 L HN 0.348 nan 8.230 nan 0.000 0.433 329 G N -0.269 108.721 108.800 0.316 0.000 2.471 329 G HA2 -0.203 4.907 3.960 1.916 0.000 0.219 329 G HA3 -0.203 4.907 3.960 1.916 0.000 0.219 329 G C 1.682 176.747 174.900 0.275 0.000 1.125 329 G CA 0.364 45.710 45.100 0.409 0.000 0.775 329 G HN 0.321 nan 8.290 nan 0.000 0.548 330 K N -0.290 120.242 120.400 0.220 0.000 2.361 330 K HA 0.106 5.576 4.320 1.916 0.000 0.196 330 K C 1.838 178.492 176.600 0.090 0.000 1.039 330 K CA 0.362 56.733 56.287 0.139 0.000 1.001 330 K CB 0.249 32.817 32.500 0.114 0.000 0.795 330 K HN 0.006 nan 8.250 nan 0.000 0.495 331 K N -0.351 120.110 120.400 0.101 0.000 2.354 331 K HA 0.185 5.655 4.320 1.916 0.000 0.194 331 K C -0.049 176.335 176.600 -0.360 0.000 1.045 331 K CA 0.421 56.643 56.287 -0.109 0.000 1.026 331 K CB 0.505 32.932 32.500 -0.122 0.000 0.866 331 K HN -0.050 nan 8.250 nan 0.000 0.530 332 F N 1.672 121.699 119.950 0.128 0.000 2.577 332 F HA 0.345 6.023 4.527 1.918 0.000 0.318 332 F C -2.158 173.714 175.800 0.119 0.000 1.065 332 F CA -2.650 55.436 58.000 0.143 0.000 0.929 332 F CB 1.715 40.807 39.000 0.154 0.000 1.237 332 F HN -0.227 nan 8.300 nan 0.000 0.468 333 P HA 0.177 nan 4.420 nan 0.000 0.276 333 P C -0.864 176.525 177.300 0.149 0.000 1.253 333 P CA 0.041 63.247 63.100 0.177 0.000 0.766 333 P CB 1.175 32.969 31.700 0.157 0.000 0.845 334 V N 4.117 124.103 119.914 0.121 0.000 2.532 334 V HA 0.435 5.705 4.120 1.916 0.000 0.295 334 V C 1.060 177.177 176.094 0.037 0.000 1.041 334 V CA -0.215 62.142 62.300 0.095 0.000 0.926 334 V CB 1.679 33.567 31.823 0.108 0.000 0.992 334 V HN 0.717 nan 8.190 nan 0.000 0.457 335 T N 0.682 115.248 114.554 0.020 0.000 2.937 335 T HA 0.638 6.138 4.350 1.916 0.000 0.283 335 T C -0.570 174.116 174.700 -0.022 0.000 1.012 335 T CA -0.756 61.344 62.100 -0.000 0.000 0.997 335 T CB 2.068 70.938 68.868 0.004 0.000 1.136 335 T HN 0.698 nan 8.240 nan 0.000 0.551 336 E N 1.437 121.620 120.200 -0.028 0.000 2.165 336 E HA 0.314 5.814 4.350 1.916 0.000 0.266 336 E C -0.279 176.317 176.600 -0.008 0.000 0.889 336 E CA -0.883 55.494 56.400 -0.039 0.000 0.756 336 E CB 0.847 30.507 29.700 -0.067 0.000 1.131 336 E HN 0.732 nan 8.360 nan 0.000 0.411 337 N N 1.890 120.604 118.700 0.023 0.000 2.327 337 N HA -0.070 5.820 4.740 1.916 0.000 0.257 337 N C 0.765 176.298 175.510 0.039 0.000 1.281 337 N CA 0.306 53.380 53.050 0.040 0.000 0.942 337 N CB 0.539 39.065 38.487 0.066 0.000 1.199 337 N HN 0.354 nan 8.380 nan 0.000 0.532 338 S N -1.784 113.940 115.700 0.040 0.000 2.515 338 S HA -0.006 5.614 4.470 1.916 0.000 0.231 338 S C 0.930 175.558 174.600 0.046 0.000 0.987 338 S CA 0.328 58.546 58.200 0.030 0.000 0.936 338 S CB -0.259 62.956 63.200 0.024 0.000 0.766 338 S HN 0.513 nan 8.310 nan 0.000 0.528 339 K N 0.717 121.174 120.400 0.095 0.000 2.404 339 K HA 0.262 5.731 4.320 1.916 0.000 0.194 339 K C 1.418 178.087 176.600 0.115 0.000 1.023 339 K CA 0.650 57.032 56.287 0.158 0.000 1.094 339 K CB -0.104 32.553 32.500 0.261 0.000 0.841 339 K HN 0.588 nan 8.250 nan 0.000 0.523 340 G N 0.945 109.752 108.800 0.012 0.000 2.175 340 G HA2 -0.262 4.848 3.960 1.916 0.000 0.244 340 G HA3 -0.262 4.848 3.960 1.916 0.000 0.244 340 G C -0.335 174.364 174.900 -0.334 0.000 0.982 340 G CA -0.203 44.792 45.100 -0.174 0.000 0.641 340 G HN 0.239 nan 8.290 nan 0.000 0.527 341 Y N 0.998 121.267 120.300 -0.052 0.000 2.352 341 Y HA 0.579 6.294 4.550 1.942 0.000 0.326 341 Y C 1.084 176.922 175.900 -0.103 0.000 1.166 341 Y CA -0.658 57.400 58.100 -0.070 0.000 1.182 341 Y CB 1.002 39.461 38.460 -0.003 0.000 1.216 341 Y HN -0.021 nan 8.280 nan 0.000 0.474 342 K N 2.602 122.946 120.400 -0.092 0.000 2.270 342 K HA 0.382 5.852 4.320 1.916 0.000 0.276 342 K C -1.334 175.302 176.600 0.060 0.000 1.023 342 K CA -0.478 55.682 56.287 -0.211 0.000 0.955 342 K CB 0.757 32.776 32.500 -0.801 0.000 0.975 342 K HN 0.352 nan 8.250 nan 0.000 0.471 343 L N 4.176 125.451 121.223 0.085 0.000 2.439 343 L HA 0.335 5.824 4.340 1.916 0.000 0.270 343 L C -0.947 175.999 176.870 0.127 0.000 0.972 343 L CA -0.473 54.450 54.840 0.138 0.000 0.836 343 L CB 1.355 43.454 42.059 0.066 0.000 1.255 343 L HN 0.550 nan 8.230 nan 0.000 0.404 344 L N 5.586 126.891 121.223 0.138 0.000 2.476 344 L HA 0.313 5.803 4.340 1.916 0.000 0.264 344 L C -1.722 175.070 176.870 -0.131 0.000 1.224 344 L CA -1.591 53.261 54.840 0.021 0.000 0.821 344 L CB -0.015 42.001 42.059 -0.071 0.000 1.101 344 L HN 0.519 nan 8.230 nan 0.000 0.488 345 P HA 0.040 nan 4.420 nan 0.000 0.270 345 P C -2.172 174.754 177.300 -0.624 0.000 1.223 345 P CA -1.268 61.515 63.100 -0.528 0.000 0.785 345 P CB -0.184 30.920 31.700 -0.993 0.000 0.923 346 P HA -0.114 nan 4.420 nan 0.000 0.230 346 P C 0.722 177.875 177.300 -0.244 0.000 1.158 346 P CA 1.316 64.252 63.100 -0.273 0.000 0.769 346 P CB -0.391 31.230 31.700 -0.133 0.000 0.807 347 Y N -1.540 118.703 120.300 -0.094 0.000 2.490 347 Y HA 0.509 6.211 4.550 1.919 0.000 0.281 347 Y C 0.491 176.261 175.900 -0.216 0.000 1.174 347 Y CA -1.231 56.792 58.100 -0.127 0.000 1.295 347 Y CB -0.687 37.718 38.460 -0.092 0.000 1.062 347 Y HN -0.218 nan 8.280 nan 0.000 0.522 348 L N 1.775 122.838 121.223 -0.266 0.000 2.439 348 L HA 0.658 6.148 4.340 1.916 0.000 0.270 348 L C -1.239 175.447 176.870 -0.306 0.000 0.972 348 L CA -1.119 53.530 54.840 -0.318 0.000 0.836 348 L CB 1.397 43.167 42.059 -0.481 0.000 1.255 348 L HN 0.020 nan 8.230 nan 0.000 0.404 349 R N 2.928 123.253 120.500 -0.292 0.000 2.869 349 R HA 0.827 6.317 4.340 1.916 0.000 0.263 349 R C -1.595 174.537 176.300 -0.279 0.000 1.066 349 R CA -0.852 55.097 56.100 -0.252 0.000 0.960 349 R CB 2.279 32.458 30.300 -0.202 0.000 1.221 349 R HN 0.383 nan 8.270 nan 0.000 0.474 350 V N 1.580 121.337 119.914 -0.262 0.000 2.735 350 V HA 0.575 5.844 4.120 1.916 0.000 0.310 350 V C -0.343 175.585 176.094 -0.278 0.000 1.061 350 V CA -0.881 61.258 62.300 -0.269 0.000 0.913 350 V CB 2.482 34.140 31.823 -0.274 0.000 1.005 350 V HN 0.638 nan 8.190 nan 0.000 0.428 351 I N 3.075 123.497 120.570 -0.247 0.000 2.466 351 I HA 0.586 5.906 4.170 1.916 0.000 0.289 351 I C -0.870 175.122 176.117 -0.209 0.000 1.026 351 I CA -0.605 60.541 61.300 -0.256 0.000 1.078 351 I CB 1.959 39.856 38.000 -0.171 0.000 1.249 351 I HN 0.768 nan 8.210 nan 0.000 0.429 352 Q N 5.457 125.089 119.800 -0.280 0.000 2.347 352 Q HA 0.554 6.044 4.340 1.916 0.000 0.262 352 Q C -0.144 175.842 176.000 -0.023 0.000 0.980 352 Q CA -0.229 55.502 55.803 -0.120 0.000 0.867 352 Q CB 1.705 30.383 28.738 -0.100 0.000 1.242 352 Q HN 0.772 nan 8.270 nan 0.000 0.453 353 G N 2.962 111.793 108.800 0.052 0.000 3.695 353 G HA2 0.106 5.216 3.960 1.916 0.000 0.277 353 G HA3 0.106 5.216 3.960 1.916 0.000 0.277 353 G C -0.657 174.343 174.900 0.166 0.000 1.001 353 G CA -0.204 44.949 45.100 0.088 0.000 0.837 353 G HN 0.609 nan 8.290 nan 0.000 0.492 354 D N -0.673 119.799 120.400 0.120 0.000 2.256 354 D HA 0.463 6.253 4.640 1.916 0.000 0.246 354 D C 1.173 177.518 176.300 0.076 0.000 1.042 354 D CA 0.380 54.444 54.000 0.106 0.000 0.841 354 D CB 1.171 42.026 40.800 0.090 0.000 1.223 354 D HN 0.262 nan 8.370 nan 0.000 0.470 355 G N 2.225 111.063 108.800 0.064 0.000 2.179 355 G HA2 -0.212 4.898 3.960 1.916 0.000 0.257 355 G HA3 -0.212 4.898 3.960 1.916 0.000 0.257 355 G C 0.087 175.002 174.900 0.026 0.000 1.010 355 G CA 0.327 45.453 45.100 0.043 0.000 0.736 355 G HN 0.552 nan 8.290 nan 0.000 0.513 356 V N 1.777 121.702 119.914 0.018 0.000 2.408 356 V HA 0.576 5.846 4.120 1.916 0.000 0.267 356 V C 0.296 176.356 176.094 -0.056 0.000 1.047 356 V CA 0.299 62.583 62.300 -0.028 0.000 0.937 356 V CB 1.207 33.014 31.823 -0.027 0.000 0.999 356 V HN 0.657 nan 8.190 nan 0.000 0.472 357 D N 3.187 123.543 120.400 -0.074 0.000 2.744 357 D HA 0.245 6.034 4.640 1.916 0.000 0.304 357 D C 0.880 177.125 176.300 -0.092 0.000 1.179 357 D CA -0.858 53.105 54.000 -0.062 0.000 1.024 357 D CB 1.182 41.975 40.800 -0.012 0.000 1.453 357 D HN 0.279 nan 8.370 nan 0.000 0.529 358 I N -0.023 120.518 120.570 -0.048 0.000 2.335 358 I HA -0.248 5.072 4.170 1.916 0.000 0.251 358 I C 1.007 177.074 176.117 -0.083 0.000 1.129 358 I CA 1.349 62.612 61.300 -0.062 0.000 1.402 358 I CB -0.108 37.899 38.000 0.012 0.000 1.069 358 I HN 0.249 nan 8.210 nan 0.000 0.424 359 N N 0.313 118.982 118.700 -0.050 0.000 2.135 359 N HA -0.142 5.748 4.740 1.916 0.000 0.186 359 N C 1.900 177.366 175.510 -0.074 0.000 1.027 359 N CA 2.121 55.141 53.050 -0.049 0.000 0.849 359 N CB -0.700 37.777 38.487 -0.017 0.000 1.002 359 N HN 0.519 nan 8.380 nan 0.000 0.425 360 T N -0.304 114.204 114.554 -0.077 0.000 2.951 360 T HA 0.021 5.521 4.350 1.916 0.000 0.268 360 T C 2.097 176.703 174.700 -0.158 0.000 1.073 360 T CA 0.320 62.373 62.100 -0.079 0.000 1.134 360 T CB -0.442 68.402 68.868 -0.041 0.000 0.884 360 T HN 0.095 nan 8.240 nan 0.000 0.479 361 L N 0.671 121.735 121.223 -0.265 0.000 2.012 361 L HA -0.149 5.341 4.340 1.916 0.000 0.210 361 L C 2.962 179.598 176.870 -0.391 0.000 1.073 361 L CA 2.091 56.622 54.840 -0.515 0.000 0.748 361 L CB -0.490 41.211 42.059 -0.596 0.000 0.891 361 L HN 0.312 nan 8.230 nan 0.000 0.431 362 Q N 0.341 119.984 119.800 -0.263 0.000 2.084 362 Q HA -0.315 5.175 4.340 1.916 0.000 0.202 362 Q C 2.025 177.895 176.000 -0.216 0.000 0.978 362 Q CA 2.363 58.025 55.803 -0.235 0.000 0.844 362 Q CB -0.360 28.303 28.738 -0.126 0.000 0.898 362 Q HN 0.616 nan 8.270 nan 0.000 0.426 363 E N -0.395 119.724 120.200 -0.134 0.000 2.058 363 E HA -0.205 5.295 4.350 1.916 0.000 0.194 363 E C 1.918 178.474 176.600 -0.072 0.000 0.997 363 E CA 1.581 57.934 56.400 -0.077 0.000 0.801 363 E CB -0.223 29.453 29.700 -0.039 0.000 0.746 363 E HN 0.574 nan 8.360 nan 0.000 0.450 364 I N 0.915 121.444 120.570 -0.068 0.000 2.202 364 I HA -0.228 5.092 4.170 1.916 0.000 0.242 364 I C 2.673 178.781 176.117 -0.014 0.000 1.091 364 I CA 1.133 62.443 61.300 0.016 0.000 1.368 364 I CB -0.388 37.709 38.000 0.161 0.000 1.058 364 I HN 0.160 nan 8.210 nan 0.000 0.410 365 V N -0.705 119.125 119.914 -0.140 0.000 2.407 365 V HA -0.230 5.040 4.120 1.916 0.000 0.248 365 V C 2.361 178.230 176.094 -0.376 0.000 1.055 365 V CA 2.094 64.237 62.300 -0.261 0.000 1.049 365 V CB -0.818 30.735 31.823 -0.450 0.000 0.662 365 V HN 0.413 nan 8.190 nan 0.000 0.455 366 E N 2.148 122.092 120.200 -0.427 0.000 2.072 366 E HA -0.003 5.497 4.350 1.916 0.000 0.191 366 E C 2.171 178.803 176.600 0.053 0.000 0.985 366 E CA 1.923 58.255 56.400 -0.114 0.000 0.801 366 E CB -1.089 28.591 29.700 -0.033 0.000 0.750 366 E HN 0.566 nan 8.360 nan 0.000 0.452 367 G N 0.312 109.129 108.800 0.029 0.000 2.418 367 G HA2 -0.259 4.851 3.960 1.916 0.000 0.217 367 G HA3 -0.259 4.851 3.960 1.916 0.000 0.217 367 G C 1.658 176.641 174.900 0.138 0.000 1.158 367 G CA 1.069 46.218 45.100 0.080 0.000 0.771 367 G HN 0.257 nan 8.290 nan 0.000 0.545 368 M N 0.066 119.748 119.600 0.136 0.000 2.086 368 M HA -0.036 5.594 4.480 1.916 0.000 0.261 368 M C 2.539 179.025 176.300 0.310 0.000 1.067 368 M CA 1.749 57.190 55.300 0.235 0.000 1.116 368 M CB -0.261 32.450 32.600 0.185 0.000 1.348 368 M HN 0.201 nan 8.290 nan 0.000 0.407 369 K N 0.385 120.942 120.400 0.261 0.000 2.063 369 K HA -0.240 5.230 4.320 1.916 0.000 0.208 369 K C 1.878 178.683 176.600 0.341 0.000 1.048 369 K CA 1.716 58.203 56.287 0.334 0.000 0.928 369 K CB -0.063 32.647 32.500 0.351 0.000 0.713 369 K HN 0.431 nan 8.250 nan 0.000 0.442 370 Q N -0.164 119.781 119.800 0.242 0.000 2.170 370 Q HA -0.079 5.410 4.340 1.916 0.000 0.203 370 Q C 1.246 177.339 176.000 0.155 0.000 0.976 370 Q CA 1.000 56.910 55.803 0.178 0.000 0.858 370 Q CB 0.205 29.025 28.738 0.137 0.000 0.907 370 Q HN 0.066 nan 8.270 nan 0.000 0.433 371 K N -0.108 120.415 120.400 0.205 0.000 2.437 371 K HA 0.116 5.586 4.320 1.916 0.000 0.198 371 K C 0.034 176.679 176.600 0.074 0.000 1.024 371 K CA 0.022 56.423 56.287 0.190 0.000 1.148 371 K CB 0.599 33.300 32.500 0.335 0.000 0.860 371 K HN 0.220 nan 8.250 nan 0.000 0.515 372 M N -1.531 118.137 119.600 0.113 0.000 2.732 372 M HA -0.204 5.426 4.480 1.916 0.000 0.207 372 M C -1.112 175.189 176.300 0.001 0.000 0.513 372 M CA 0.789 56.085 55.300 -0.007 0.000 0.652 372 M CB -2.595 29.834 32.600 -0.284 0.000 2.410 372 M HN 0.168 nan 8.290 nan 0.000 0.660 373 W N 0.671 122.137 121.300 0.276 0.000 2.391 373 W HA 0.558 6.360 4.660 1.904 0.000 0.311 373 W C 0.973 177.607 176.519 0.190 0.000 1.087 373 W CA -0.323 57.139 57.345 0.196 0.000 1.209 373 W CB 1.151 30.673 29.460 0.103 0.000 1.273 373 W HN 0.238 nan 8.180 nan 0.000 0.482 374 S N 3.303 119.236 115.700 0.388 0.000 2.562 374 S HA 0.036 5.656 4.470 1.916 0.000 0.281 374 S C 1.165 175.848 174.600 0.139 0.000 1.333 374 S CA -0.458 57.843 58.200 0.169 0.000 1.052 374 S CB 0.424 63.713 63.200 0.149 0.000 0.884 374 S HN 0.402 nan 8.310 nan 0.000 0.506 375 I N 4.118 124.724 120.570 0.061 0.000 2.916 375 I HA -0.053 5.267 4.170 1.916 0.000 0.267 375 I C 2.037 178.185 176.117 0.051 0.000 1.263 375 I CA 0.951 62.297 61.300 0.076 0.000 1.471 375 I CB -1.747 36.317 38.000 0.106 0.000 1.089 375 I HN 0.760 nan 8.210 nan 0.000 0.468 376 E N 0.995 121.222 120.200 0.045 0.000 2.209 376 E HA -0.236 5.264 4.350 1.916 0.000 0.196 376 E C 1.595 178.193 176.600 -0.004 0.000 0.993 376 E CA 1.330 57.745 56.400 0.025 0.000 0.819 376 E CB -0.306 29.410 29.700 0.027 0.000 0.745 376 E HN 0.625 nan 8.360 nan 0.000 0.477 377 N N -0.114 118.590 118.700 0.007 0.000 2.396 377 N HA 0.017 5.907 4.740 1.916 0.000 0.180 377 N C 0.084 175.509 175.510 -0.142 0.000 1.028 377 N CA 0.322 53.342 53.050 -0.050 0.000 0.893 377 N CB 0.345 38.827 38.487 -0.008 0.000 0.967 377 N HN 0.059 nan 8.380 nan 0.000 0.440 378 I N -0.488 119.990 120.570 -0.153 0.000 2.646 378 I HA 0.631 5.951 4.170 1.916 0.000 0.299 378 I C -1.278 174.642 176.117 -0.329 0.000 1.036 378 I CA -0.927 60.188 61.300 -0.309 0.000 1.074 378 I CB 1.713 39.479 38.000 -0.391 0.000 1.258 378 I HN -0.109 nan 8.210 nan 0.000 0.430 379 A N 5.069 127.604 122.820 -0.476 0.000 2.532 379 A HA 0.877 6.347 4.320 1.916 0.000 0.290 379 A C -1.777 175.389 177.584 -0.697 0.000 1.143 379 A CA -0.430 51.381 52.037 -0.377 0.000 0.728 379 A CB 0.946 19.860 19.000 -0.143 0.000 1.317 379 A HN 0.498 nan 8.150 nan 0.000 0.414 380 F N -0.571 119.293 119.950 -0.143 0.000 2.563 380 F HA 0.657 6.338 4.527 1.924 0.000 0.316 380 F C 0.781 176.354 175.800 -0.378 0.000 1.076 380 F CA -0.319 57.548 58.000 -0.222 0.000 0.921 380 F CB 2.721 41.600 39.000 -0.201 0.000 1.209 380 F HN 0.771 nan 8.300 nan 0.000 0.462 381 G N 0.216 108.766 108.800 -0.416 0.000 2.452 381 G HA2 0.534 5.644 3.960 1.916 0.000 0.324 381 G HA3 0.534 5.644 3.960 1.916 0.000 0.324 381 G C -1.565 172.952 174.900 -0.639 0.000 1.214 381 G CA -0.710 43.671 45.100 -1.199 0.000 0.947 381 G HN 0.596 nan 8.290 nan 0.000 0.478 382 S N 0.234 115.627 115.700 -0.511 0.000 2.614 382 S HA 0.685 6.304 4.470 1.916 0.000 0.275 382 S C 0.669 175.231 174.600 -0.064 0.000 1.161 382 S CA 0.172 58.255 58.200 -0.195 0.000 0.969 382 S CB 1.369 64.449 63.200 -0.201 0.000 1.059 382 S HN 1.009 nan 8.310 nan 0.000 0.482 383 G N 3.071 111.911 108.800 0.068 0.000 2.534 383 G HA2 0.338 5.447 3.960 1.916 0.000 0.224 383 G HA3 0.338 5.447 3.960 1.916 0.000 0.224 383 G C 1.338 176.276 174.900 0.063 0.000 1.822 383 G CA 0.515 45.683 45.100 0.112 0.000 0.805 383 G HN 0.979 nan 8.290 nan 0.000 0.649 384 G N 0.747 109.591 108.800 0.074 0.000 2.440 384 G HA2 0.039 5.149 3.960 1.916 0.000 0.218 384 G HA3 0.039 5.149 3.960 1.916 0.000 0.218 384 G C 1.761 176.694 174.900 0.055 0.000 1.154 384 G CA 1.611 46.752 45.100 0.068 0.000 0.767 384 G HN 0.731 nan 8.290 nan 0.000 0.552 385 G N 0.370 109.189 108.800 0.033 0.000 2.432 385 G HA2 -0.097 5.013 3.960 1.916 0.000 0.219 385 G HA3 -0.097 5.013 3.960 1.916 0.000 0.219 385 G C 1.686 176.592 174.900 0.010 0.000 1.135 385 G CA 1.070 46.182 45.100 0.020 0.000 0.767 385 G HN 0.416 nan 8.290 nan 0.000 0.550 386 L N -0.607 120.602 121.223 -0.023 0.000 2.168 386 L HA 0.400 5.890 4.340 1.916 0.000 0.203 386 L C 2.223 179.084 176.870 -0.015 0.000 1.078 386 L CA 1.223 56.024 54.840 -0.066 0.000 0.780 386 L CB 0.039 41.981 42.059 -0.195 0.000 0.939 386 L HN 0.159 nan 8.230 nan 0.000 0.451 387 L N -1.807 119.438 121.223 0.036 0.000 2.781 387 L HA 0.222 5.712 4.340 1.916 0.000 0.245 387 L C 1.677 178.688 176.870 0.234 0.000 1.118 387 L CA 0.125 55.038 54.840 0.120 0.000 0.918 387 L CB 0.371 42.494 42.059 0.106 0.000 1.246 387 L HN 0.279 nan 8.230 nan 0.000 0.526 388 Q N 0.603 120.503 119.800 0.166 0.000 2.471 388 Q HA 0.068 5.557 4.340 1.916 0.000 0.259 388 Q C 1.090 177.187 176.000 0.162 0.000 0.850 388 Q CA 0.601 56.500 55.803 0.159 0.000 0.981 388 Q CB 0.576 29.375 28.738 0.102 0.000 1.180 388 Q HN 0.041 nan 8.270 nan 0.000 0.571 389 K N 1.265 121.742 120.400 0.129 0.000 2.737 389 K HA 0.286 5.755 4.320 1.916 0.000 0.251 389 K C -1.193 175.484 176.600 0.129 0.000 1.280 389 K CA 0.032 56.384 56.287 0.108 0.000 1.219 389 K CB -0.670 31.876 32.500 0.076 0.000 1.587 389 K HN 0.152 nan 8.250 nan 0.000 0.279 390 L N 0.330 121.671 121.223 0.197 0.000 2.472 390 L HA 0.415 5.905 4.340 1.916 0.000 0.260 390 L C -0.262 176.788 176.870 0.300 0.000 0.963 390 L CA -0.930 54.056 54.840 0.244 0.000 0.829 390 L CB 2.365 44.626 42.059 0.338 0.000 1.348 390 L HN 0.235 nan 8.230 nan 0.000 0.408 391 T N -2.781 111.828 114.554 0.092 0.000 2.864 391 T HA 0.383 5.883 4.350 1.916 0.000 0.289 391 T C 0.551 174.813 174.700 -0.731 0.000 1.082 391 T CA -0.805 61.106 62.100 -0.314 0.000 1.009 391 T CB 2.107 70.824 68.868 -0.251 0.000 1.234 391 T HN 0.661 nan 8.240 nan 0.000 0.526 392 R N -0.145 119.511 120.500 -1.407 0.000 2.241 392 R HA -0.064 5.425 4.340 1.916 0.000 0.224 392 R C 0.697 176.731 176.300 -0.445 0.000 1.101 392 R CA 1.523 56.883 56.100 -1.233 0.000 0.995 392 R CB -0.302 29.213 30.300 -1.308 0.000 0.870 392 R HN 0.648 nan 8.270 nan 0.000 0.463 393 D N 0.334 120.530 120.400 -0.340 0.000 2.348 393 D HA -0.102 5.687 4.640 1.916 0.000 0.211 393 D C 1.697 177.930 176.300 -0.113 0.000 0.998 393 D CA 0.203 54.094 54.000 -0.181 0.000 0.873 393 D CB 0.178 40.889 40.800 -0.149 0.000 0.925 393 D HN 0.190 nan 8.370 nan 0.000 0.524 394 L N 0.564 121.718 121.223 -0.115 0.000 2.042 394 L HA -0.119 5.371 4.340 1.916 0.000 0.210 394 L C 1.702 178.507 176.870 -0.107 0.000 1.076 394 L CA 1.683 56.455 54.840 -0.112 0.000 0.749 394 L CB -0.209 41.750 42.059 -0.166 0.000 0.893 394 L HN -0.032 nan 8.230 nan 0.000 0.432 395 L N -0.754 120.430 121.223 -0.065 0.000 2.769 395 L HA 0.220 5.710 4.340 1.916 0.000 0.240 395 L C 0.571 177.433 176.870 -0.013 0.000 1.163 395 L CA -0.108 54.725 54.840 -0.012 0.000 0.962 395 L CB -0.336 41.752 42.059 0.048 0.000 1.258 395 L HN 0.319 nan 8.230 nan 0.000 0.513 396 N N 0.650 119.321 118.700 -0.049 0.000 2.725 396 N HA -0.180 5.710 4.740 1.916 0.000 0.251 396 N C -0.301 175.135 175.510 -0.122 0.000 1.031 396 N CA 0.279 53.284 53.050 -0.076 0.000 0.720 396 N CB -1.466 36.992 38.487 -0.049 0.000 0.930 396 N HN 0.298 nan 8.380 nan 0.000 0.543 397 C N 0.502 119.730 119.300 -0.119 0.000 2.648 397 C HA 0.551 6.161 4.460 1.916 0.000 0.419 397 C C 0.844 175.651 174.990 -0.305 0.000 1.352 397 C CA -0.273 58.596 59.018 -0.249 0.000 1.816 397 C CB -0.098 27.702 27.740 0.099 0.000 2.598 397 C HN 0.496 nan 8.230 nan 0.000 0.598 398 S N 1.485 116.858 115.700 -0.545 0.000 2.550 398 S HA 0.686 6.306 4.470 1.916 0.000 0.270 398 S C -1.210 173.179 174.600 -0.352 0.000 1.145 398 S CA -0.456 57.563 58.200 -0.301 0.000 0.852 398 S CB 1.435 64.502 63.200 -0.222 0.000 1.119 398 S HN 0.632 nan 8.310 nan 0.000 0.465 399 F N 2.250 122.032 119.950 -0.281 0.000 2.539 399 F HA 0.695 6.371 4.527 1.915 0.000 0.318 399 F C -0.999 174.666 175.800 -0.225 0.000 1.135 399 F CA -0.373 57.472 58.000 -0.258 0.000 0.915 399 F CB 0.888 39.903 39.000 0.025 0.000 1.176 399 F HN 0.261 nan 8.300 nan 0.000 0.440 400 K N 4.979 125.049 120.400 -0.549 0.000 2.469 400 K HA 0.312 5.782 4.320 1.916 0.000 0.254 400 K C -1.367 175.124 176.600 -0.183 0.000 0.939 400 K CA -0.680 55.466 56.287 -0.236 0.000 0.812 400 K CB 1.723 34.132 32.500 -0.152 0.000 1.301 400 K HN 0.731 nan 8.250 nan 0.000 0.433 401 C N 2.207 121.532 119.300 0.041 0.000 2.629 401 C HA 0.248 5.858 4.460 1.916 0.000 0.410 401 C C 1.542 176.677 174.990 0.242 0.000 1.339 401 C CA 0.358 59.462 59.018 0.144 0.000 1.810 401 C CB -1.214 26.640 27.740 0.188 0.000 2.549 401 C HN 0.851 nan 8.230 nan 0.000 0.589 402 S N 3.468 119.378 115.700 0.351 0.000 2.632 402 S HA 0.238 5.858 4.470 1.916 0.000 0.237 402 S C -0.351 174.470 174.600 0.367 0.000 1.037 402 S CA -0.179 58.238 58.200 0.362 0.000 1.009 402 S CB 0.063 63.464 63.200 0.335 0.000 0.974 402 S HN 0.941 nan 8.310 nan 0.000 0.544 403 Y N 1.335 121.761 120.300 0.211 0.000 2.482 403 Y HA 0.575 6.275 4.550 1.916 0.000 0.334 403 Y C -1.399 174.557 175.900 0.094 0.000 1.091 403 Y CA -1.070 57.074 58.100 0.073 0.000 1.027 403 Y CB 1.950 40.317 38.460 -0.155 0.000 1.306 403 Y HN 0.335 nan 8.280 nan 0.000 0.446 404 V N 2.812 122.429 119.914 -0.493 0.000 3.114 404 V HA 0.884 6.154 4.120 1.916 0.000 0.308 404 V C -1.927 173.804 176.094 -0.606 0.000 1.168 404 V CA -0.999 61.071 62.300 -0.384 0.000 1.015 404 V CB 1.620 33.351 31.823 -0.153 0.000 1.050 404 V HN 0.596 nan 8.190 nan 0.000 0.433 405 V N 2.190 121.889 119.914 -0.359 0.000 2.384 405 V HA 0.684 5.954 4.120 1.916 0.000 0.287 405 V C 0.078 176.073 176.094 -0.165 0.000 1.020 405 V CA 0.048 62.192 62.300 -0.261 0.000 0.850 405 V CB 1.551 33.288 31.823 -0.143 0.000 0.987 405 V HN 1.110 nan 8.190 nan 0.000 0.436 406 T N 4.364 118.834 114.554 -0.141 0.000 2.841 406 T HA 0.396 5.896 4.350 1.916 0.000 0.285 406 T C 0.277 174.928 174.700 -0.081 0.000 0.991 406 T CA -0.491 61.543 62.100 -0.110 0.000 0.966 406 T CB 0.849 69.657 68.868 -0.099 0.000 0.962 406 T HN 0.685 nan 8.240 nan 0.000 0.438 407 N N 1.904 120.562 118.700 -0.071 0.000 2.735 407 N HA -0.237 5.653 4.740 1.916 0.000 0.248 407 N C 1.171 176.657 175.510 -0.040 0.000 1.083 407 N CA 1.478 54.498 53.050 -0.050 0.000 0.703 407 N CB -1.183 37.278 38.487 -0.043 0.000 1.005 407 N HN 1.344 nan 8.380 nan 0.000 0.550 408 G N -1.398 107.377 108.800 -0.042 0.000 2.189 408 G HA2 -0.330 4.780 3.960 1.916 0.000 0.267 408 G HA3 -0.330 4.780 3.960 1.916 0.000 0.267 408 G C 0.056 174.941 174.900 -0.025 0.000 0.975 408 G CA 0.765 45.850 45.100 -0.026 0.000 0.644 408 G HN 0.434 nan 8.290 nan 0.000 0.537 409 L N 1.008 122.206 121.223 -0.042 0.000 2.307 409 L HA 0.660 6.150 4.340 1.916 0.000 0.284 409 L C 1.109 177.928 176.870 -0.085 0.000 1.023 409 L CA -0.563 54.254 54.840 -0.038 0.000 0.810 409 L CB 1.730 43.770 42.059 -0.032 0.000 1.231 409 L HN 0.147 nan 8.230 nan 0.000 0.423 410 G N 3.699 112.466 108.800 -0.056 0.000 2.403 410 G HA2 0.546 5.655 3.960 1.916 0.000 0.259 410 G HA3 0.546 5.655 3.960 1.916 0.000 0.259 410 G C -0.540 174.274 174.900 -0.143 0.000 1.244 410 G CA -0.300 44.681 45.100 -0.199 0.000 0.849 410 G HN 0.666 nan 8.290 nan 0.000 0.532 411 I N -0.613 119.780 120.570 -0.295 0.000 2.647 411 I HA 0.510 5.830 4.170 1.916 0.000 0.295 411 I C -1.082 175.030 176.117 -0.008 0.000 1.078 411 I CA -1.422 59.830 61.300 -0.080 0.000 1.048 411 I CB 2.488 40.455 38.000 -0.057 0.000 1.239 411 I HN 0.139 nan 8.210 nan 0.000 0.421 412 N N 5.430 124.210 118.700 0.134 0.000 2.422 412 N HA 0.494 6.384 4.740 1.916 0.000 0.264 412 N C -0.409 175.251 175.510 0.249 0.000 1.063 412 N CA -0.293 52.886 53.050 0.215 0.000 0.959 412 N CB 1.829 40.415 38.487 0.164 0.000 1.087 412 N HN 0.635 nan 8.380 nan 0.000 0.483 413 V N -0.306 119.770 119.914 0.270 0.000 3.046 413 V HA 0.970 6.240 4.120 1.916 0.000 0.316 413 V C -0.628 175.702 176.094 0.392 0.000 1.104 413 V CA -0.939 61.519 62.300 0.263 0.000 1.006 413 V CB 1.568 33.452 31.823 0.103 0.000 1.058 413 V HN 0.583 nan 8.190 nan 0.000 0.440 414 F N -0.438 119.556 119.950 0.073 0.000 2.799 414 F HA 0.748 6.424 4.527 1.916 0.000 0.316 414 F C -1.100 174.734 175.800 0.058 0.000 1.155 414 F CA -1.240 56.807 58.000 0.078 0.000 0.916 414 F CB 1.322 40.361 39.000 0.064 0.000 1.294 414 F HN 0.818 nan 8.300 nan 0.000 0.447 415 K N 0.320 120.756 120.400 0.060 0.000 2.166 415 K HA 0.721 6.191 4.320 1.916 0.000 0.245 415 K C -1.754 174.958 176.600 0.186 0.000 0.967 415 K CA -0.745 55.525 56.287 -0.028 0.000 0.863 415 K CB 2.238 34.743 32.500 0.009 0.000 1.107 415 K HN 0.702 nan 8.250 nan 0.000 0.436 416 D N 1.828 122.299 120.400 0.117 0.000 2.934 416 D HA 0.284 6.074 4.640 1.916 0.000 0.249 416 D C -2.617 173.737 176.300 0.090 0.000 1.293 416 D CA -1.231 52.877 54.000 0.179 0.000 0.812 416 D CB 0.752 41.753 40.800 0.336 0.000 1.439 416 D HN 0.350 nan 8.370 nan 0.000 0.555 417 P HA 0.049 nan 4.420 nan 0.000 0.271 417 P C 1.172 178.493 177.300 0.035 0.000 1.216 417 P CA -0.485 62.635 63.100 0.033 0.000 0.771 417 P CB 1.569 33.284 31.700 0.024 0.000 0.864 418 V N 3.181 123.112 119.914 0.027 0.000 2.332 418 V HA -0.251 5.019 4.120 1.916 0.000 0.248 418 V C 1.699 177.807 176.094 0.022 0.000 1.055 418 V CA 2.699 65.015 62.300 0.027 0.000 1.038 418 V CB -0.949 30.886 31.823 0.020 0.000 0.651 418 V HN 0.686 nan 8.190 nan 0.000 0.450 419 A N -1.250 121.581 122.820 0.018 0.000 2.275 419 A HA 0.192 5.662 4.320 1.916 0.000 0.212 419 A C 0.707 178.300 177.584 0.015 0.000 1.201 419 A CA 0.751 52.797 52.037 0.014 0.000 0.843 419 A CB -0.109 18.897 19.000 0.010 0.000 0.873 419 A HN 0.585 nan 8.150 nan 0.000 0.492 420 D N -1.295 119.117 120.400 0.019 0.000 2.527 420 D HA 0.262 6.051 4.640 1.916 0.000 0.242 420 D C -2.471 173.845 176.300 0.026 0.000 1.285 420 D CA -1.298 52.713 54.000 0.019 0.000 0.886 420 D CB 1.115 41.923 40.800 0.013 0.000 1.402 420 D HN -0.105 nan 8.370 nan 0.000 0.528 421 P HA -0.079 nan 4.420 nan 0.000 0.220 421 P C 1.080 178.399 177.300 0.032 0.000 1.144 421 P CA 0.799 63.919 63.100 0.033 0.000 0.800 421 P CB 0.251 31.967 31.700 0.026 0.000 0.772 422 N N -0.540 118.175 118.700 0.024 0.000 2.453 422 N HA -0.079 5.811 4.740 1.916 0.000 0.183 422 N C 1.107 176.629 175.510 0.020 0.000 1.041 422 N CA 0.720 53.782 53.050 0.020 0.000 0.900 422 N CB 0.004 38.498 38.487 0.012 0.000 0.961 422 N HN 0.304 nan 8.380 nan 0.000 0.443 423 K N 0.907 121.323 120.400 0.026 0.000 2.374 423 K HA 0.084 5.554 4.320 1.916 0.000 0.196 423 K C 0.458 177.092 176.600 0.057 0.000 1.023 423 K CA -0.234 56.070 56.287 0.028 0.000 1.103 423 K CB 0.457 32.971 32.500 0.022 0.000 0.848 423 K HN 0.082 nan 8.250 nan 0.000 0.528 424 R N 2.398 122.941 120.500 0.072 0.000 2.522 424 R HA -0.016 5.474 4.340 1.916 0.000 0.284 424 R C -0.118 176.258 176.300 0.126 0.000 1.032 424 R CA 0.255 56.423 56.100 0.114 0.000 1.049 424 R CB 0.460 30.817 30.300 0.095 0.000 0.956 424 R HN 0.046 nan 8.270 nan 0.000 0.422 425 S N 3.119 118.934 115.700 0.192 0.000 2.718 425 S HA 0.407 6.027 4.470 1.916 0.000 0.300 425 S C -0.565 174.168 174.600 0.221 0.000 1.117 425 S CA -1.031 57.310 58.200 0.235 0.000 1.002 425 S CB 1.743 65.096 63.200 0.255 0.000 1.092 425 S HN 0.574 nan 8.310 nan 0.000 0.542 426 K N 0.722 121.246 120.400 0.208 0.000 2.168 426 K HA 0.326 5.796 4.320 1.916 0.000 0.258 426 K C -0.384 176.229 176.600 0.021 0.000 1.010 426 K CA -0.381 55.892 56.287 -0.025 0.000 0.929 426 K CB 0.521 32.828 32.500 -0.323 0.000 0.998 426 K HN 0.523 nan 8.250 nan 0.000 0.479 427 K N 0.862 121.231 120.400 -0.053 0.000 2.221 427 K HA 0.451 5.921 4.320 1.916 0.000 0.258 427 K C 0.044 176.642 176.600 -0.004 0.000 0.944 427 K CA -0.575 55.724 56.287 0.020 0.000 0.823 427 K CB 1.757 34.204 32.500 -0.088 0.000 1.113 427 K HN 0.835 nan 8.250 nan 0.000 0.431 428 G N 1.895 110.746 108.800 0.085 0.000 2.725 428 G HA2 -0.270 4.840 3.960 1.916 0.000 0.220 428 G HA3 -0.270 4.840 3.960 1.916 0.000 0.220 428 G C -0.903 173.886 174.900 -0.186 0.000 1.357 428 G CA -0.844 44.267 45.100 0.019 0.000 0.866 428 G HN 0.623 nan 8.290 nan 0.000 0.548 429 R N -0.619 119.569 120.500 -0.520 0.000 2.491 429 R HA 0.512 6.002 4.340 1.916 0.000 0.283 429 R C 0.423 176.568 176.300 -0.259 0.000 1.072 429 R CA -0.002 55.694 56.100 -0.673 0.000 1.048 429 R CB 0.286 30.070 30.300 -0.858 0.000 0.983 429 R HN 0.440 nan 8.270 nan 0.000 0.450 430 L N 1.264 122.449 121.223 -0.062 0.000 2.333 430 L HA 0.594 6.084 4.340 1.916 0.000 0.269 430 L C -0.065 176.800 176.870 -0.009 0.000 1.010 430 L CA -0.743 54.066 54.840 -0.051 0.000 0.818 430 L CB 2.080 44.079 42.059 -0.099 0.000 1.306 430 L HN 0.791 nan 8.230 nan 0.000 0.430 431 S N 1.293 116.978 115.700 -0.024 0.000 2.570 431 S HA 0.719 6.338 4.470 1.916 0.000 0.270 431 S C -1.405 173.125 174.600 -0.116 0.000 1.149 431 S CA -0.806 57.361 58.200 -0.056 0.000 0.837 431 S CB 2.263 65.488 63.200 0.041 0.000 1.124 431 S HN 0.432 nan 8.310 nan 0.000 0.465 432 L N 2.114 123.156 121.223 -0.302 0.000 2.341 432 L HA 0.703 6.193 4.340 1.916 0.000 0.278 432 L C -1.166 175.457 176.870 -0.411 0.000 1.005 432 L CA 0.045 54.769 54.840 -0.194 0.000 0.818 432 L CB 1.198 43.213 42.059 -0.073 0.000 1.259 432 L HN 0.931 nan 8.230 nan 0.000 0.418 433 H N 3.783 122.891 119.070 0.064 0.000 2.895 433 H HA 0.519 6.225 4.556 1.916 0.000 0.373 433 H C -0.621 174.748 175.328 0.068 0.000 1.174 433 H CA -1.070 55.015 56.048 0.062 0.000 1.144 433 H CB 1.861 31.611 29.762 -0.020 0.000 1.793 433 H HN 0.408 nan 8.280 nan 0.000 0.551 434 R N 1.386 121.969 120.500 0.137 0.000 2.594 434 R HA 0.142 5.632 4.340 1.916 0.000 0.272 434 R C 0.523 176.890 176.300 0.112 0.000 1.074 434 R CA -0.168 55.902 56.100 -0.050 0.000 1.105 434 R CB 0.483 30.745 30.300 -0.062 0.000 1.008 434 R HN 0.738 nan 8.270 nan 0.000 0.472 435 T N -1.060 113.519 114.554 0.041 0.000 2.902 435 T HA 0.287 5.786 4.350 1.916 0.000 0.280 435 T C -1.659 173.065 174.700 0.040 0.000 0.992 435 T CA -1.748 60.443 62.100 0.150 0.000 1.015 435 T CB 1.271 70.212 68.868 0.122 0.000 1.044 435 T HN 0.193 nan 8.240 nan 0.000 0.520 436 P HA 0.015 nan 4.420 nan 0.000 0.217 436 P C 1.208 178.490 177.300 -0.030 0.000 1.148 436 P CA 1.142 64.221 63.100 -0.035 0.000 0.828 436 P CB -0.265 31.397 31.700 -0.063 0.000 0.783 437 A N -1.277 121.531 122.820 -0.021 0.000 2.259 437 A HA 0.441 5.910 4.320 1.916 0.000 0.208 437 A C 1.624 179.179 177.584 -0.048 0.000 1.201 437 A CA 0.725 52.746 52.037 -0.027 0.000 0.824 437 A CB -1.211 17.781 19.000 -0.013 0.000 0.838 437 A HN 0.253 nan 8.150 nan 0.000 0.485 438 G N -0.838 107.917 108.800 -0.075 0.000 2.157 438 G HA2 -0.245 4.865 3.960 1.916 0.000 0.248 438 G HA3 -0.245 4.865 3.960 1.916 0.000 0.248 438 G C 0.225 174.978 174.900 -0.244 0.000 0.979 438 G CA 0.254 45.271 45.100 -0.139 0.000 0.650 438 G HN 0.505 nan 8.290 nan 0.000 0.529 439 N N -0.630 117.956 118.700 -0.191 0.000 2.531 439 N HA 0.749 6.639 4.740 1.916 0.000 0.301 439 N C -0.283 174.998 175.510 -0.382 0.000 1.310 439 N CA 0.045 52.982 53.050 -0.188 0.000 0.949 439 N CB 0.278 38.769 38.487 0.006 0.000 1.111 439 N HN 0.083 nan 8.380 nan 0.000 0.565 440 F N -0.436 119.546 119.950 0.054 0.000 2.561 440 F HA 0.570 6.246 4.527 1.915 0.000 0.321 440 F C 0.103 175.919 175.800 0.027 0.000 1.065 440 F CA -0.817 57.215 58.000 0.053 0.000 0.934 440 F CB 1.820 40.851 39.000 0.052 0.000 1.215 440 F HN -0.083 nan 8.300 nan 0.000 0.471 441 V N 1.214 121.235 119.914 0.178 0.000 2.888 441 V HA 0.559 5.829 4.120 1.916 0.000 0.309 441 V C -1.052 175.050 176.094 0.012 0.000 1.114 441 V CA -0.267 62.052 62.300 0.032 0.000 0.940 441 V CB 2.427 34.169 31.823 -0.134 0.000 1.021 441 V HN 0.771 nan 8.190 nan 0.000 0.426 442 T N 7.690 122.230 114.554 -0.022 0.000 2.743 442 T HA 0.535 6.035 4.350 1.916 0.000 0.292 442 T C -0.287 174.360 174.700 -0.089 0.000 0.972 442 T CA -0.116 61.959 62.100 -0.043 0.000 0.967 442 T CB 0.538 69.367 68.868 -0.066 0.000 0.926 442 T HN 0.499 nan 8.240 nan 0.000 0.459 443 L N 3.838 125.021 121.223 -0.066 0.000 2.292 443 L HA 0.447 5.937 4.340 1.916 0.000 0.284 443 L C 0.780 177.588 176.870 -0.102 0.000 1.065 443 L CA -0.551 54.221 54.840 -0.113 0.000 0.806 443 L CB 1.026 43.007 42.059 -0.130 0.000 1.175 443 L HN 0.596 nan 8.230 nan 0.000 0.431 444 E N 1.690 121.821 120.200 -0.116 0.000 2.254 444 E HA 0.259 5.759 4.350 1.916 0.000 0.258 444 E C -0.330 176.202 176.600 -0.114 0.000 1.033 444 E CA -0.737 55.587 56.400 -0.127 0.000 0.893 444 E CB 0.925 30.547 29.700 -0.130 0.000 1.204 444 E HN 0.493 nan 8.360 nan 0.000 0.425 445 E N -0.488 119.641 120.200 -0.118 0.000 2.722 445 E HA -0.283 5.217 4.350 1.916 0.000 0.265 445 E C 0.442 176.966 176.600 -0.126 0.000 1.081 445 E CA 0.251 56.590 56.400 -0.102 0.000 0.781 445 E CB -1.762 27.895 29.700 -0.071 0.000 1.372 445 E HN 0.979 nan 8.360 nan 0.000 0.423 446 G N 0.115 108.811 108.800 -0.173 0.000 2.166 446 G HA2 -0.424 4.686 3.960 1.916 0.000 0.260 446 G HA3 -0.424 4.686 3.960 1.916 0.000 0.260 446 G C 0.734 175.574 174.900 -0.100 0.000 0.986 446 G CA 0.913 45.909 45.100 -0.174 0.000 0.683 446 G HN 0.391 nan 8.290 nan 0.000 0.527 447 K N 0.043 120.393 120.400 -0.082 0.000 2.360 447 K HA 0.026 5.496 4.320 1.916 0.000 0.201 447 K C 2.688 179.258 176.600 -0.051 0.000 1.046 447 K CA 0.831 57.082 56.287 -0.059 0.000 0.945 447 K CB -0.301 32.164 32.500 -0.059 0.000 0.750 447 K HN 0.416 nan 8.250 nan 0.000 0.464 448 G N 1.633 110.415 108.800 -0.030 0.000 2.462 448 G HA2 -0.251 4.858 3.960 1.916 0.000 0.220 448 G HA3 -0.251 4.858 3.960 1.916 0.000 0.220 448 G C 0.872 175.784 174.900 0.021 0.000 1.121 448 G CA 0.841 45.956 45.100 0.025 0.000 0.758 448 G HN 0.223 nan 8.290 nan 0.000 0.559 449 D N 0.419 120.815 120.400 -0.007 0.000 2.263 449 D HA -0.042 5.748 4.640 1.916 0.000 0.208 449 D C 2.384 178.678 176.300 -0.009 0.000 0.971 449 D CA 0.290 54.284 54.000 -0.010 0.000 0.867 449 D CB -0.130 40.650 40.800 -0.033 0.000 0.929 449 D HN 0.327 nan 8.370 nan 0.000 0.492 450 L N 1.069 122.283 121.223 -0.015 0.000 2.551 450 L HA -0.045 5.445 4.340 1.916 0.000 0.228 450 L C 0.297 177.160 176.870 -0.011 0.000 1.153 450 L CA 0.247 55.078 54.840 -0.014 0.000 0.851 450 L CB -0.658 41.392 42.059 -0.014 0.000 0.959 450 L HN 0.102 nan 8.230 nan 0.000 0.451 451 E N 0.123 120.321 120.200 -0.004 0.000 2.202 451 E HA -0.300 5.200 4.350 1.916 0.000 0.214 451 E C 0.181 176.770 176.600 -0.019 0.000 1.303 451 E CA 0.862 57.264 56.400 0.003 0.000 0.714 451 E CB -1.769 27.941 29.700 0.017 0.000 1.130 451 E HN 0.682 nan 8.360 nan 0.000 0.356 452 E N -0.956 119.226 120.200 -0.030 0.000 2.474 452 E HA 0.020 5.520 4.350 1.916 0.000 0.194 452 E C 0.229 176.704 176.600 -0.209 0.000 1.041 452 E CA 0.352 56.689 56.400 -0.105 0.000 0.874 452 E CB 0.165 29.801 29.700 -0.106 0.000 0.914 452 E HN 0.430 nan 8.360 nan 0.000 0.498 453 Y N 0.330 120.523 120.300 -0.179 0.000 2.698 453 Y HA 0.281 5.980 4.550 1.916 0.000 0.261 453 Y C 0.774 176.653 175.900 -0.035 0.000 1.104 453 Y CA -0.065 57.927 58.100 -0.180 0.000 1.145 453 Y CB 1.135 39.342 38.460 -0.422 0.000 1.191 453 Y HN 0.062 nan 8.280 nan 0.000 0.564 454 G N 1.300 110.173 108.800 0.122 0.000 2.752 454 G HA2 -0.302 4.808 3.960 1.916 0.000 0.234 454 G HA3 -0.302 4.808 3.960 1.916 0.000 0.234 454 G C -0.294 174.764 174.900 0.265 0.000 1.367 454 G CA -0.191 45.003 45.100 0.158 0.000 0.879 454 G HN 0.484 nan 8.290 nan 0.000 0.563 455 Q N -0.192 119.726 119.800 0.196 0.000 2.260 455 Q HA 0.541 6.031 4.340 1.916 0.000 0.242 455 Q C -0.047 175.985 176.000 0.053 0.000 0.932 455 Q CA -0.172 55.717 55.803 0.143 0.000 0.891 455 Q CB 1.316 30.098 28.738 0.072 0.000 1.222 455 Q HN 0.621 nan 8.270 nan 0.000 0.453 456 D N 2.141 122.492 120.400 -0.082 0.000 2.450 456 D HA -0.014 5.776 4.640 1.916 0.000 0.247 456 D C 0.362 176.500 176.300 -0.270 0.000 1.162 456 D CA 0.202 53.990 54.000 -0.352 0.000 0.879 456 D CB 0.718 41.384 40.800 -0.224 0.000 1.163 456 D HN 0.710 nan 8.370 nan 0.000 0.472 457 L N 3.223 124.305 121.223 -0.235 0.000 2.552 457 L HA 0.070 5.560 4.340 1.916 0.000 0.227 457 L C 0.780 177.539 176.870 -0.186 0.000 1.146 457 L CA 0.081 54.853 54.840 -0.113 0.000 0.858 457 L CB -0.345 41.767 42.059 0.089 0.000 0.969 457 L HN 0.271 nan 8.230 nan 0.000 0.451 458 L N 0.334 121.426 121.223 -0.218 0.000 2.349 458 L HA 0.238 5.728 4.340 1.916 0.000 0.275 458 L C -0.055 176.670 176.870 -0.242 0.000 1.115 458 L CA -0.070 54.684 54.840 -0.143 0.000 0.820 458 L CB 0.393 42.402 42.059 -0.082 0.000 1.135 458 L HN 0.111 nan 8.230 nan 0.000 0.445 459 H N 1.037 120.114 119.070 0.012 0.000 2.622 459 H HA 0.237 5.942 4.556 1.916 0.000 0.363 459 H C -0.512 174.857 175.328 0.068 0.000 1.151 459 H CA -0.714 55.361 56.048 0.044 0.000 1.184 459 H CB 2.145 31.948 29.762 0.068 0.000 1.643 459 H HN 0.472 nan 8.280 nan 0.000 0.531 460 T N 2.426 117.090 114.554 0.183 0.000 2.817 460 T HA 0.062 5.562 4.350 1.916 0.000 0.295 460 T C 1.623 176.413 174.700 0.151 0.000 0.958 460 T CA -0.108 62.079 62.100 0.146 0.000 1.157 460 T CB 0.124 69.053 68.868 0.101 0.000 0.898 460 T HN 0.518 nan 8.240 nan 0.000 0.536 461 V N 1.273 121.288 119.914 0.169 0.000 3.635 461 V HA 0.555 5.825 4.120 1.916 0.000 0.266 461 V C 0.001 176.212 176.094 0.196 0.000 1.316 461 V CA -0.104 62.293 62.300 0.161 0.000 1.060 461 V CB -0.364 31.573 31.823 0.190 0.000 0.820 461 V HN 0.656 nan 8.190 nan 0.000 0.447 462 F N 1.160 121.127 119.950 0.027 0.000 2.596 462 F HA 0.760 6.437 4.527 1.916 0.000 0.311 462 F C -0.814 174.996 175.800 0.017 0.000 1.116 462 F CA -0.801 57.206 58.000 0.012 0.000 0.957 462 F CB 1.855 40.856 39.000 0.002 0.000 1.250 462 F HN -0.028 nan 8.300 nan 0.000 0.444 463 K N 4.731 124.895 120.400 -0.393 0.000 2.589 463 K HA 0.298 5.768 4.320 1.916 0.000 0.253 463 K C -0.977 175.387 176.600 -0.393 0.000 0.974 463 K CA -0.569 55.592 56.287 -0.210 0.000 0.835 463 K CB 0.917 33.367 32.500 -0.083 0.000 1.272 463 K HN 0.736 nan 8.250 nan 0.000 0.444 464 N N 2.765 121.313 118.700 -0.254 0.000 2.725 464 N HA -0.207 5.683 4.740 1.916 0.000 0.251 464 N C 0.449 175.827 175.510 -0.219 0.000 1.031 464 N CA 1.766 54.691 53.050 -0.209 0.000 0.720 464 N CB -1.246 37.136 38.487 -0.175 0.000 0.930 464 N HN 1.121 nan 8.380 nan 0.000 0.543 465 G N -2.173 106.366 108.800 -0.435 0.000 2.176 465 G HA2 -0.334 4.776 3.960 1.916 0.000 0.253 465 G HA3 -0.334 4.776 3.960 1.916 0.000 0.253 465 G C -0.094 174.569 174.900 -0.394 0.000 0.979 465 G CA 0.736 45.701 45.100 -0.226 0.000 0.641 465 G HN 0.376 nan 8.290 nan 0.000 0.530 466 K N 0.286 120.277 120.400 -0.680 0.000 2.259 466 K HA 0.703 6.172 4.320 1.916 0.000 0.252 466 K C 0.032 176.364 176.600 -0.446 0.000 0.936 466 K CA -0.957 55.099 56.287 -0.385 0.000 0.810 466 K CB 2.205 34.569 32.500 -0.226 0.000 1.143 466 K HN 0.127 nan 8.250 nan 0.000 0.427 467 V N 2.901 122.715 119.914 -0.166 0.000 2.432 467 V HA 0.109 5.379 4.120 1.916 0.000 0.271 467 V C 1.326 177.383 176.094 -0.061 0.000 1.046 467 V CA 0.048 62.326 62.300 -0.036 0.000 0.945 467 V CB 0.780 32.621 31.823 0.029 0.000 0.992 467 V HN 0.974 nan 8.190 nan 0.000 0.471 468 T N 1.057 115.587 114.554 -0.041 0.000 2.990 468 T HA 0.250 5.750 4.350 1.916 0.000 0.250 468 T C 0.399 175.069 174.700 -0.050 0.000 1.041 468 T CA -0.162 61.910 62.100 -0.048 0.000 1.010 468 T CB 0.253 69.101 68.868 -0.033 0.000 1.003 468 T HN 0.419 nan 8.240 nan 0.000 0.499 469 K N 0.828 121.196 120.400 -0.053 0.000 2.550 469 K HA 0.645 6.115 4.320 1.916 0.000 0.252 469 K C -1.720 174.759 176.600 -0.201 0.000 0.943 469 K CA -0.318 55.881 56.287 -0.148 0.000 0.806 469 K CB 2.262 34.685 32.500 -0.128 0.000 1.289 469 K HN 0.030 nan 8.250 nan 0.000 0.435 470 S N 2.388 117.888 115.700 -0.334 0.000 2.599 470 S HA 0.637 6.257 4.470 1.916 0.000 0.294 470 S C -1.548 172.746 174.600 -0.511 0.000 1.094 470 S CA -0.590 57.450 58.200 -0.266 0.000 0.931 470 S CB 0.633 63.761 63.200 -0.121 0.000 1.093 470 S HN 0.444 nan 8.310 nan 0.000 0.488 471 Y N 1.011 121.378 120.300 0.111 0.000 2.446 471 Y HA 0.501 6.202 4.550 1.918 0.000 0.345 471 Y C 0.768 176.814 175.900 0.244 0.000 0.984 471 Y CA -0.827 57.368 58.100 0.158 0.000 1.058 471 Y CB 1.561 40.132 38.460 0.185 0.000 1.220 471 Y HN 0.706 nan 8.280 nan 0.000 0.455 472 S N 1.283 117.176 115.700 0.322 0.000 2.632 472 S HA 0.179 5.799 4.470 1.916 0.000 0.267 472 S C 0.592 175.409 174.600 0.362 0.000 1.276 472 S CA -0.523 57.869 58.200 0.320 0.000 0.998 472 S CB 0.566 63.886 63.200 0.200 0.000 0.953 472 S HN 0.670 nan 8.310 nan 0.000 0.547 473 F N 1.198 121.268 119.950 0.200 0.000 2.234 473 F HA -0.039 5.637 4.527 1.916 0.000 0.299 473 F C 1.719 177.524 175.800 0.008 0.000 1.087 473 F CA 1.558 59.591 58.000 0.056 0.000 1.340 473 F CB -0.389 38.622 39.000 0.018 0.000 1.031 473 F HN 0.626 nan 8.300 nan 0.000 0.500 474 D N 0.230 120.702 120.400 0.121 0.000 2.117 474 D HA -0.181 5.609 4.640 1.916 0.000 0.197 474 D C 2.083 178.370 176.300 -0.021 0.000 0.987 474 D CA 1.545 55.562 54.000 0.029 0.000 0.829 474 D CB -0.431 40.414 40.800 0.074 0.000 0.961 474 D HN 0.461 nan 8.370 nan 0.000 0.460 475 E N 0.421 120.649 120.200 0.048 0.000 2.077 475 E HA -0.111 5.389 4.350 1.916 0.000 0.193 475 E C 2.429 179.028 176.600 -0.002 0.000 0.989 475 E CA 0.451 56.894 56.400 0.072 0.000 0.800 475 E CB -0.061 29.758 29.700 0.198 0.000 0.746 475 E HN 0.312 nan 8.360 nan 0.000 0.452 476 I N 0.967 121.490 120.570 -0.080 0.000 2.163 476 I HA -0.298 5.022 4.170 1.916 0.000 0.243 476 I C 2.561 178.478 176.117 -0.333 0.000 1.085 476 I CA 1.246 62.413 61.300 -0.222 0.000 1.347 476 I CB -0.284 37.495 38.000 -0.369 0.000 1.044 476 I HN 0.027 nan 8.210 nan 0.000 0.408 477 R N 0.661 120.889 120.500 -0.453 0.000 2.091 477 R HA -0.219 5.271 4.340 1.916 0.000 0.238 477 R C 2.366 178.529 176.300 -0.229 0.000 1.136 477 R CA 1.501 57.365 56.100 -0.394 0.000 0.959 477 R CB -0.331 29.750 30.300 -0.364 0.000 0.856 477 R HN 0.337 nan 8.270 nan 0.000 0.437 478 K N 0.973 121.283 120.400 -0.149 0.000 2.025 478 K HA -0.129 5.341 4.320 1.916 0.000 0.207 478 K C 1.530 178.078 176.600 -0.087 0.000 1.049 478 K CA 1.702 57.934 56.287 -0.092 0.000 0.933 478 K CB -0.075 32.403 32.500 -0.038 0.000 0.714 478 K HN 0.238 nan 8.250 nan 0.000 0.438 479 N N -0.097 118.566 118.700 -0.061 0.000 2.205 479 N HA -0.151 5.739 4.740 1.916 0.000 0.186 479 N C 1.297 176.744 175.510 -0.105 0.000 1.015 479 N CA 0.881 53.902 53.050 -0.048 0.000 0.862 479 N CB -0.052 38.500 38.487 0.108 0.000 0.986 479 N HN 0.228 nan 8.380 nan 0.000 0.429 480 A N 0.587 123.329 122.820 -0.131 0.000 2.307 480 A HA 0.072 5.541 4.320 1.916 0.000 0.218 480 A C 0.557 178.049 177.584 -0.154 0.000 1.228 480 A CA -0.147 51.803 52.037 -0.145 0.000 0.857 480 A CB 0.113 18.993 19.000 -0.199 0.000 0.897 480 A HN 0.263 nan 8.150 nan 0.000 0.495 481 Q N -0.132 119.580 119.800 -0.146 0.000 2.479 481 Q HA 0.276 5.766 4.340 1.916 0.000 0.267 481 Q C -0.386 175.543 176.000 -0.118 0.000 1.071 481 Q CA 0.145 55.862 55.803 -0.142 0.000 0.935 481 Q CB 0.537 29.204 28.738 -0.118 0.000 1.295 481 Q HN 0.507 nan 8.270 nan 0.000 0.476 482 L N 1.866 123.018 121.223 -0.119 0.000 2.453 482 L HA 0.005 5.495 4.340 1.916 0.000 0.261 482 L C 1.372 178.199 176.870 -0.071 0.000 1.179 482 L CA -0.673 54.114 54.840 -0.089 0.000 0.813 482 L CB 0.254 42.258 42.059 -0.091 0.000 1.110 482 L HN 0.688 nan 8.230 nan 0.000 0.466 483 N N 1.153 119.821 118.700 -0.053 0.000 2.000 483 N HA -0.118 5.772 4.740 1.916 0.000 0.198 483 N C 0.807 176.291 175.510 -0.043 0.000 1.057 483 N CA 0.751 53.775 53.050 -0.044 0.000 0.858 483 N CB -0.256 38.211 38.487 -0.032 0.000 1.057 483 N HN 0.363 nan 8.380 nan 0.000 0.423 484 I N 0.000 120.546 120.570 -0.041 0.000 2.984 484 I HA 0.000 5.320 4.170 1.916 0.000 0.288 484 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 484 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 484 I HN 0.000 nan 8.210 nan 0.000 0.494