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 1zl6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITXXXXXXX XXXXGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCRQTA DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIRF C 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.294 177.300 -0.010 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 2 K N 1.047 121.430 120.400 -0.028 0.000 2.249 2 K HA 0.451 4.771 4.320 -0.001 0.000 0.280 2 K C 0.146 176.708 176.600 -0.064 0.000 1.033 2 K CA -0.469 55.790 56.287 -0.046 0.000 0.946 2 K CB 0.798 33.263 32.500 -0.058 0.000 1.005 2 K HN 0.373 nan 8.250 nan 0.000 0.469 3 I N 3.158 123.684 120.570 -0.072 0.000 2.336 3 I HA 0.156 4.325 4.170 -0.001 0.000 0.292 3 I C 0.174 176.177 176.117 -0.189 0.000 0.991 3 I CA -0.794 60.443 61.300 -0.105 0.000 1.227 3 I CB 0.801 38.771 38.000 -0.049 0.000 1.366 3 I HN 0.298 nan 8.210 nan 0.000 0.466 4 N N 4.445 122.976 118.700 -0.282 0.000 2.444 4 N HA 0.240 4.979 4.740 -0.001 0.000 0.271 4 N C -0.476 174.652 175.510 -0.635 0.000 1.069 4 N CA -0.149 52.602 53.050 -0.500 0.000 0.965 4 N CB 1.411 39.512 38.487 -0.643 0.000 1.092 4 N HN 0.409 nan 8.380 nan 0.000 0.476 5 S N 2.261 117.601 115.700 -0.600 0.000 2.429 5 S HA 0.556 5.025 4.470 -0.001 0.000 0.302 5 S C -0.552 173.736 174.600 -0.520 0.000 1.115 5 S CA -0.532 57.406 58.200 -0.438 0.000 1.095 5 S CB 0.213 63.275 63.200 -0.230 0.000 0.987 5 S HN 0.294 nan 8.310 nan 0.000 0.474 6 F N 1.622 121.504 119.950 -0.112 0.000 2.575 6 F HA 0.506 5.032 4.527 -0.001 0.000 0.330 6 F C 0.634 176.352 175.800 -0.137 0.000 1.056 6 F CA -1.139 56.799 58.000 -0.103 0.000 0.964 6 F CB 1.215 40.144 39.000 -0.118 0.000 1.258 6 F HN 0.339 nan 8.300 nan 0.000 0.484 7 N N 0.348 119.146 118.700 0.164 0.000 2.405 7 N HA 0.088 4.827 4.740 -0.001 0.000 0.299 7 N C 0.404 175.965 175.510 0.085 0.000 1.075 7 N CA -0.478 52.625 53.050 0.089 0.000 0.884 7 N CB 1.370 39.919 38.487 0.103 0.000 1.194 7 N HN 0.696 nan 8.380 nan 0.000 0.491 8 Y N 2.975 123.246 120.300 -0.049 0.000 2.207 8 Y HA -0.240 4.309 4.550 -0.001 0.000 0.287 8 Y C 1.720 177.771 175.900 0.252 0.000 1.156 8 Y CA 2.010 60.136 58.100 0.043 0.000 1.182 8 Y CB 0.028 38.528 38.460 0.067 0.000 0.979 8 Y HN 0.619 nan 8.280 nan 0.000 0.521 9 N N -0.728 118.072 118.700 0.167 0.000 2.461 9 N HA -0.063 4.676 4.740 -0.001 0.000 0.188 9 N C -0.619 174.924 175.510 0.055 0.000 1.134 9 N CA 0.506 53.604 53.050 0.080 0.000 0.878 9 N CB -0.768 37.797 38.487 0.131 0.000 0.972 9 N HN 0.119 nan 8.380 nan 0.000 0.456 10 D N 2.967 123.430 120.400 0.105 0.000 2.533 10 D HA 0.034 4.674 4.640 -0.001 0.000 0.236 10 D C -1.992 174.319 176.300 0.018 0.000 1.137 10 D CA -0.691 53.371 54.000 0.104 0.000 0.867 10 D CB 0.589 41.512 40.800 0.206 0.000 1.170 10 D HN 0.305 nan 8.370 nan 0.000 0.474 11 P HA -0.044 nan 4.420 nan 0.000 0.269 11 P C -0.179 177.063 177.300 -0.096 0.000 1.209 11 P CA -0.354 62.722 63.100 -0.038 0.000 0.776 11 P CB 0.602 32.297 31.700 -0.008 0.000 0.876 12 V N 3.379 123.203 119.914 -0.149 0.000 2.599 12 V HA -0.086 4.033 4.120 -0.001 0.000 0.300 12 V C 1.587 177.614 176.094 -0.111 0.000 1.034 12 V CA 0.753 62.921 62.300 -0.220 0.000 1.115 12 V CB -0.551 31.120 31.823 -0.254 0.000 0.934 12 V HN 0.729 nan 8.190 nan 0.000 0.485 13 N N 1.236 119.879 118.700 -0.096 0.000 2.171 13 N HA 0.099 4.839 4.740 -0.001 0.000 0.212 13 N C 0.243 175.742 175.510 -0.018 0.000 1.184 13 N CA -0.004 53.023 53.050 -0.039 0.000 0.888 13 N CB 0.306 38.785 38.487 -0.014 0.000 1.038 13 N HN 0.581 nan 8.380 nan 0.000 0.517 14 D N -0.661 119.745 120.400 0.011 0.000 3.046 14 D HA -0.204 4.435 4.640 -0.001 0.000 0.210 14 D C 0.855 177.238 176.300 0.138 0.000 1.124 14 D CA 0.993 55.065 54.000 0.121 0.000 0.986 14 D CB -0.653 40.122 40.800 -0.042 0.000 1.118 14 D HN 0.581 nan 8.370 nan 0.000 0.416 15 R N -0.970 119.593 120.500 0.105 0.000 2.207 15 R HA 0.154 4.494 4.340 -0.001 0.000 0.180 15 R C 2.182 178.619 176.300 0.228 0.000 1.445 15 R CA 1.088 57.273 56.100 0.140 0.000 1.217 15 R CB -0.388 29.956 30.300 0.074 0.000 1.135 15 R HN 0.198 nan 8.270 nan 0.000 0.481 16 T N -1.197 113.434 114.554 0.128 0.000 3.022 16 T HA 0.392 4.742 4.350 -0.001 0.000 0.250 16 T C 0.775 175.425 174.700 -0.082 0.000 1.060 16 T CA 0.126 62.250 62.100 0.040 0.000 1.013 16 T CB 0.259 69.174 68.868 0.079 0.000 0.982 16 T HN -0.031 nan 8.240 nan 0.000 0.508 17 I N 2.511 123.024 120.570 -0.095 0.000 2.468 17 I HA 0.561 4.731 4.170 -0.001 0.000 0.285 17 I C -1.137 174.805 176.117 -0.292 0.000 1.039 17 I CA -1.222 59.869 61.300 -0.349 0.000 1.074 17 I CB 1.779 39.477 38.000 -0.504 0.000 1.228 17 I HN 0.158 nan 8.210 nan 0.000 0.436 18 L N 3.841 124.846 121.223 -0.364 0.000 2.910 18 L HA 0.601 4.941 4.340 -0.001 0.000 0.271 18 L C -1.747 174.754 176.870 -0.616 0.000 1.056 18 L CA -1.021 53.528 54.840 -0.486 0.000 1.006 18 L CB 0.511 42.457 42.059 -0.188 0.000 1.589 18 L HN 0.187 nan 8.230 nan 0.000 0.365 19 Y N 0.653 120.852 120.300 -0.169 0.000 2.342 19 Y HA 0.833 5.383 4.550 -0.001 0.000 0.334 19 Y C -0.080 175.831 175.900 0.019 0.000 1.067 19 Y CA -0.621 57.435 58.100 -0.072 0.000 1.128 19 Y CB 1.436 39.836 38.460 -0.100 0.000 1.200 19 Y HN 0.347 nan 8.280 nan 0.000 0.464 20 I N 2.698 123.431 120.570 0.272 0.000 2.689 20 I HA 0.387 4.557 4.170 -0.001 0.000 0.299 20 I C -0.659 175.511 176.117 0.088 0.000 1.059 20 I CA -1.189 60.207 61.300 0.159 0.000 1.055 20 I CB 2.442 40.430 38.000 -0.020 0.000 1.243 20 I HN 0.459 nan 8.210 nan 0.000 0.425 21 K N 6.937 127.212 120.400 -0.209 0.000 2.530 21 K HA 0.467 4.786 4.320 -0.001 0.000 0.230 21 K C -2.674 173.802 176.600 -0.206 0.000 1.002 21 K CA -1.544 54.438 56.287 -0.508 0.000 1.014 21 K CB 1.142 32.878 32.500 -1.272 0.000 1.286 21 K HN 0.153 nan 8.250 nan 0.000 0.480 22 P HA -0.015 nan 4.420 nan 0.000 0.268 22 P C -0.108 177.178 177.300 -0.023 0.000 1.208 22 P CA -0.132 62.973 63.100 0.008 0.000 0.777 22 P CB 0.618 32.366 31.700 0.080 0.000 0.875 23 G N 0.774 109.568 108.800 -0.011 0.000 2.334 23 G HA2 0.368 4.328 3.960 -0.001 0.000 0.261 23 G HA3 0.368 4.328 3.960 -0.001 0.000 0.261 23 G C 0.890 175.796 174.900 0.009 0.000 1.257 23 G CA 0.300 45.394 45.100 -0.010 0.000 0.935 23 G HN 0.868 nan 8.290 nan 0.000 0.480 24 G N 0.263 109.062 108.800 -0.001 0.000 2.184 24 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.206 24 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.206 24 G C 0.325 175.236 174.900 0.018 0.000 0.995 24 G CA 0.113 45.223 45.100 0.016 0.000 0.651 24 G HN 0.965 nan 8.290 nan 0.000 0.511 25 C N -0.311 118.986 119.300 -0.006 0.000 2.562 25 C HA 0.740 5.199 4.460 -0.001 0.000 0.332 25 C C 1.152 176.086 174.990 -0.093 0.000 1.201 25 C CA -0.385 58.631 59.018 -0.004 0.000 1.803 25 C CB 1.843 29.627 27.740 0.073 0.000 2.328 25 C HN 0.453 nan 8.230 nan 0.000 0.500 26 Q N 0.216 119.956 119.800 -0.100 0.000 2.247 26 Q HA 0.177 4.517 4.340 -0.001 0.000 0.211 26 Q C 0.292 176.156 176.000 -0.227 0.000 0.861 26 Q CA 0.415 56.136 55.803 -0.137 0.000 0.949 26 Q CB 0.286 28.977 28.738 -0.077 0.000 1.115 26 Q HN 0.899 nan 8.270 nan 0.000 0.507 27 E N -1.620 118.365 120.200 -0.359 0.000 2.446 27 E HA 0.422 4.771 4.350 -0.001 0.000 0.276 27 E C -1.215 174.889 176.600 -0.826 0.000 0.969 27 E CA -0.936 55.169 56.400 -0.491 0.000 0.800 27 E CB 0.801 30.267 29.700 -0.391 0.000 1.341 27 E HN -0.149 nan 8.360 nan 0.000 0.460 28 F N 0.867 120.508 119.950 -0.515 0.000 2.384 28 F HA 0.374 4.900 4.527 -0.001 0.000 0.338 28 F C -0.564 174.955 175.800 -0.468 0.000 1.103 28 F CA -0.059 57.695 58.000 -0.410 0.000 1.157 28 F CB 0.728 39.576 39.000 -0.253 0.000 1.167 28 F HN 0.335 nan 8.300 nan 0.000 0.529 29 Y N 1.422 121.875 120.300 0.255 0.000 2.446 29 Y HA 0.312 4.862 4.550 -0.001 0.000 0.345 29 Y C 0.039 176.122 175.900 0.305 0.000 0.984 29 Y CA -1.564 56.686 58.100 0.249 0.000 1.058 29 Y CB 1.353 39.906 38.460 0.156 0.000 1.220 29 Y HN 0.399 nan 8.280 nan 0.000 0.455 30 K N 1.967 122.651 120.400 0.474 0.000 2.447 30 K HA 0.308 4.627 4.320 -0.001 0.000 0.281 30 K C -0.674 175.896 176.600 -0.050 0.000 1.031 30 K CA 0.405 56.717 56.287 0.042 0.000 1.019 30 K CB 0.306 32.778 32.500 -0.047 0.000 0.918 30 K HN 0.757 nan 8.250 nan 0.000 0.476 31 S N 2.923 118.424 115.700 -0.332 0.000 2.599 31 S HA 0.599 5.068 4.470 -0.001 0.000 0.294 31 S C -1.317 173.023 174.600 -0.432 0.000 1.094 31 S CA -0.706 57.427 58.200 -0.111 0.000 0.931 31 S CB 0.837 64.121 63.200 0.141 0.000 1.093 31 S HN 0.441 nan 8.310 nan 0.000 0.488 32 F N 1.725 121.787 119.950 0.186 0.000 2.518 32 F HA 0.408 4.934 4.527 -0.001 0.000 0.323 32 F C 0.373 175.953 175.800 -0.366 0.000 1.129 32 F CA -0.974 56.890 58.000 -0.226 0.000 0.920 32 F CB 1.066 39.879 39.000 -0.312 0.000 1.160 32 F HN 0.402 nan 8.300 nan 0.000 0.440 33 N N 4.162 122.367 118.700 -0.825 0.000 2.895 33 N HA 0.077 4.817 4.740 -0.001 0.000 0.277 33 N C 1.178 176.454 175.510 -0.389 0.000 1.185 33 N CA 0.194 52.424 53.050 -1.368 0.000 1.106 33 N CB -0.018 37.415 38.487 -1.756 0.000 1.422 33 N HN 0.866 nan 8.380 nan 0.000 0.521 34 I N 1.500 121.925 120.570 -0.243 0.000 2.248 34 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 34 I C 0.513 176.473 176.117 -0.262 0.000 1.107 34 I CA 1.248 62.423 61.300 -0.209 0.000 1.373 34 I CB 0.148 37.881 38.000 -0.444 0.000 1.055 34 I HN 0.568 nan 8.210 nan 0.000 0.418 35 M N -1.861 117.574 119.600 -0.275 0.000 2.833 35 M HA 0.344 4.823 4.480 -0.001 0.000 0.270 35 M C -0.421 175.788 176.300 -0.151 0.000 1.209 35 M CA -1.129 54.068 55.300 -0.173 0.000 0.826 35 M CB 0.969 33.511 32.600 -0.096 0.000 1.657 35 M HN -0.376 nan 8.290 nan 0.000 0.492 36 K N 2.350 122.700 120.400 -0.084 0.000 2.401 36 K HA -0.046 4.274 4.320 -0.001 0.000 0.267 36 K C -0.134 176.465 176.600 -0.002 0.000 1.140 36 K CA 1.505 57.767 56.287 -0.042 0.000 1.199 36 K CB -0.684 31.802 32.500 -0.022 0.000 0.822 36 K HN 0.814 nan 8.250 nan 0.000 0.488 37 N N 1.850 120.576 118.700 0.042 0.000 2.828 37 N HA -0.243 4.496 4.740 -0.001 0.000 0.248 37 N C -0.751 174.871 175.510 0.187 0.000 1.044 37 N CA 1.442 54.587 53.050 0.158 0.000 0.851 37 N CB -1.194 37.363 38.487 0.117 0.000 1.136 37 N HN 0.555 nan 8.380 nan 0.000 0.572 38 I N -0.047 120.542 120.570 0.033 0.000 2.433 38 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 38 I C -0.410 175.639 176.117 -0.113 0.000 1.001 38 I CA -0.623 60.714 61.300 0.062 0.000 1.119 38 I CB 1.047 39.065 38.000 0.031 0.000 1.289 38 I HN -0.099 nan 8.210 nan 0.000 0.438 39 W N 6.307 127.643 121.300 0.059 0.000 2.819 39 W HA 0.632 5.292 4.660 -0.000 0.000 0.337 39 W C -0.661 175.924 176.519 0.110 0.000 1.077 39 W CA -0.325 57.066 57.345 0.076 0.000 1.226 39 W CB 1.505 31.010 29.460 0.074 0.000 1.419 39 W HN 0.114 nan 8.180 nan 0.000 0.502 40 I N 4.124 124.906 120.570 0.354 0.000 2.378 40 I HA 0.400 4.570 4.170 -0.001 0.000 0.291 40 I C -0.488 175.910 176.117 0.469 0.000 0.992 40 I CA -0.903 60.608 61.300 0.351 0.000 1.154 40 I CB 1.187 39.324 38.000 0.229 0.000 1.315 40 I HN 0.197 nan 8.210 nan 0.000 0.448 41 I N 8.263 129.082 120.570 0.416 0.000 2.428 41 I HA 0.251 4.420 4.170 -0.001 0.000 0.279 41 I C -2.175 174.141 176.117 0.331 0.000 1.040 41 I CA -1.725 59.791 61.300 0.360 0.000 1.171 41 I CB 1.467 39.593 38.000 0.210 0.000 1.312 41 I HN 0.286 nan 8.210 nan 0.000 0.470 42 P HA 0.163 nan 4.420 nan 0.000 0.249 42 P C -0.656 176.631 177.300 -0.022 0.000 1.737 42 P CA 0.362 63.653 63.100 0.318 0.000 1.128 42 P CB 0.349 32.309 31.700 0.432 0.000 1.942 43 E N 1.710 121.787 120.200 -0.205 0.000 2.407 43 E HA 0.324 4.674 4.350 -0.001 0.000 0.279 43 E C -0.080 176.319 176.600 -0.335 0.000 1.012 43 E CA -0.968 55.245 56.400 -0.312 0.000 0.800 43 E CB 1.628 31.044 29.700 -0.473 0.000 1.276 43 E HN 0.226 nan 8.360 nan 0.000 0.452 44 R N 1.410 121.744 120.500 -0.276 0.000 2.594 44 R HA 0.161 4.501 4.340 -0.001 0.000 0.272 44 R C 0.368 176.634 176.300 -0.058 0.000 1.074 44 R CA -0.369 55.666 56.100 -0.108 0.000 1.105 44 R CB 0.010 30.325 30.300 0.025 0.000 1.008 44 R HN 0.363 nan 8.270 nan 0.000 0.472 45 N N 2.573 121.311 118.700 0.063 0.000 2.448 45 N HA -0.017 4.723 4.740 -0.001 0.000 0.250 45 N C 0.869 176.503 175.510 0.207 0.000 1.136 45 N CA -0.058 53.037 53.050 0.076 0.000 0.953 45 N CB 0.674 39.210 38.487 0.081 0.000 1.251 45 N HN 0.440 nan 8.380 nan 0.000 0.502 46 V N 2.443 122.444 119.914 0.146 0.000 3.506 46 V HA 0.262 4.382 4.120 -0.001 0.000 0.263 46 V C 1.184 177.374 176.094 0.159 0.000 1.203 46 V CA -0.046 62.379 62.300 0.210 0.000 1.133 46 V CB -0.620 31.231 31.823 0.046 0.000 0.802 46 V HN 0.423 nan 8.190 nan 0.000 0.459 47 I N 3.005 123.641 120.570 0.110 0.000 2.989 47 I HA 0.143 4.313 4.170 -0.001 0.000 0.311 47 I C 1.598 177.766 176.117 0.086 0.000 1.221 47 I CA 1.708 63.059 61.300 0.085 0.000 1.449 47 I CB -0.365 37.677 38.000 0.071 0.000 1.325 47 I HN 0.575 nan 8.210 nan 0.000 0.557 48 G N 3.863 112.706 108.800 0.071 0.000 2.283 48 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.280 48 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.280 48 G C 0.200 175.146 174.900 0.077 0.000 1.029 48 G CA 0.632 45.770 45.100 0.063 0.000 0.840 48 G HN 0.992 nan 8.290 nan 0.000 0.505 49 T N -3.895 110.725 114.554 0.111 0.000 2.693 49 T HA 0.852 5.202 4.350 -0.001 0.000 0.278 49 T C -0.370 174.416 174.700 0.143 0.000 0.994 49 T CA 0.218 62.409 62.100 0.152 0.000 1.033 49 T CB 2.743 71.790 68.868 0.299 0.000 1.342 49 T HN 0.622 nan 8.240 nan 0.000 0.538 50 T N 1.626 116.290 114.554 0.183 0.000 2.956 50 T HA 0.476 4.826 4.350 -0.001 0.000 0.312 50 T C -2.341 172.470 174.700 0.186 0.000 1.151 50 T CA -1.026 61.154 62.100 0.134 0.000 1.024 50 T CB 1.809 70.734 68.868 0.096 0.000 1.140 50 T HN 0.320 nan 8.240 nan 0.000 0.473 51 P HA -0.221 nan 4.420 nan 0.000 0.219 51 P C 1.666 179.101 177.300 0.225 0.000 1.151 51 P CA 1.276 64.425 63.100 0.083 0.000 0.850 51 P CB 0.250 31.979 31.700 0.047 0.000 0.784 52 Q N -0.671 119.262 119.800 0.222 0.000 2.079 52 Q HA -0.151 4.189 4.340 -0.001 0.000 0.200 52 Q C 1.730 177.860 176.000 0.217 0.000 0.974 52 Q CA 1.304 57.255 55.803 0.248 0.000 0.840 52 Q CB -1.023 27.786 28.738 0.119 0.000 0.898 52 Q HN 0.399 nan 8.270 nan 0.000 0.430 53 D N -0.103 120.409 120.400 0.188 0.000 2.271 53 D HA -0.153 4.486 4.640 -0.001 0.000 0.207 53 D C 1.442 177.789 176.300 0.079 0.000 0.983 53 D CA 0.853 54.919 54.000 0.110 0.000 0.878 53 D CB -0.177 40.681 40.800 0.097 0.000 0.920 53 D HN 0.219 nan 8.370 nan 0.000 0.479 54 F N 0.247 120.203 119.950 0.010 0.000 2.615 54 F HA 0.005 4.532 4.527 -0.001 0.000 0.297 54 F C 1.387 177.134 175.800 -0.088 0.000 1.124 54 F CA 0.298 58.283 58.000 -0.025 0.000 1.451 54 F CB -0.073 38.845 39.000 -0.137 0.000 1.103 54 F HN -0.086 nan 8.300 nan 0.000 0.569 55 H N 0.769 119.912 119.070 0.121 0.000 2.629 55 H HA 0.163 4.718 4.556 -0.001 0.000 0.357 55 H C -2.009 173.202 175.328 -0.195 0.000 1.121 55 H CA -2.003 54.043 56.048 -0.003 0.000 1.406 55 H CB 0.379 30.133 29.762 -0.013 0.000 1.456 55 H HN -0.241 nan 8.280 nan 0.000 0.579 56 P HA -0.023 nan 4.420 nan 0.000 0.258 56 P C -1.795 175.322 177.300 -0.306 0.000 1.187 56 P CA -0.646 62.297 63.100 -0.262 0.000 0.767 56 P CB 0.262 31.915 31.700 -0.079 0.000 0.770 57 P HA -0.088 nan 4.420 nan 0.000 0.217 57 P C 0.458 177.650 177.300 -0.180 0.000 1.150 57 P CA 1.454 64.361 63.100 -0.322 0.000 0.832 57 P CB 0.337 31.814 31.700 -0.373 0.000 0.787 58 T N -3.695 110.763 114.554 -0.159 0.000 2.865 58 T HA 0.482 4.832 4.350 -0.001 0.000 0.294 58 T C 0.616 175.289 174.700 -0.045 0.000 1.119 58 T CA -0.430 61.625 62.100 -0.076 0.000 1.007 58 T CB 1.349 70.189 68.868 -0.045 0.000 1.225 58 T HN -0.310 nan 8.240 nan 0.000 0.515 59 S N 0.801 116.493 115.700 -0.014 0.000 2.811 59 S HA 0.208 4.678 4.470 -0.001 0.000 0.237 59 S C 2.002 176.621 174.600 0.033 0.000 1.038 59 S CA -0.037 58.169 58.200 0.011 0.000 0.881 59 S CB -0.395 62.811 63.200 0.010 0.000 0.815 59 S HN 0.606 nan 8.310 nan 0.000 0.582 60 L N 1.544 122.783 121.223 0.026 0.000 2.079 60 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 60 L C 1.401 178.296 176.870 0.042 0.000 1.081 60 L CA 1.355 56.216 54.840 0.035 0.000 0.752 60 L CB -0.433 41.642 42.059 0.026 0.000 0.896 60 L HN 0.146 nan 8.230 nan 0.000 0.433 61 K N -0.360 120.061 120.400 0.036 0.000 2.500 61 K HA 0.077 4.396 4.320 -0.001 0.000 0.206 61 K C 0.084 176.717 176.600 0.056 0.000 1.034 61 K CA -0.272 56.039 56.287 0.041 0.000 1.179 61 K CB -0.181 32.336 32.500 0.028 0.000 0.884 61 K HN 0.067 nan 8.250 nan 0.000 0.493 62 N N 1.036 119.782 118.700 0.076 0.000 2.431 62 N HA 0.091 4.831 4.740 -0.001 0.000 0.265 62 N C 0.685 176.296 175.510 0.168 0.000 1.184 62 N CA 0.997 54.123 53.050 0.127 0.000 0.943 62 N CB 0.683 39.252 38.487 0.137 0.000 1.080 62 N HN 0.363 nan 8.380 nan 0.000 0.477 63 G N 2.872 111.741 108.800 0.114 0.000 2.192 63 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.193 63 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.193 63 G C 0.531 175.498 174.900 0.112 0.000 0.999 63 G CA 0.157 45.264 45.100 0.012 0.000 0.659 63 G HN 0.582 nan 8.290 nan 0.000 0.503 64 D N 0.633 121.087 120.400 0.090 0.000 2.202 64 D HA 0.061 4.701 4.640 -0.001 0.000 0.214 64 D C 2.620 179.005 176.300 0.141 0.000 0.967 64 D CA 1.920 55.978 54.000 0.096 0.000 0.871 64 D CB -0.057 40.779 40.800 0.060 0.000 1.020 64 D HN 0.628 nan 8.370 nan 0.000 0.474 65 S N -0.874 114.894 115.700 0.113 0.000 2.575 65 S HA 0.143 4.613 4.470 -0.001 0.000 0.230 65 S C 0.723 175.383 174.600 0.100 0.000 1.062 65 S CA -0.094 58.175 58.200 0.115 0.000 0.913 65 S CB 0.539 63.773 63.200 0.056 0.000 0.837 65 S HN 0.155 nan 8.310 nan 0.000 0.487 66 S N -0.063 115.606 115.700 -0.051 0.000 2.550 66 S HA 0.689 5.159 4.470 -0.001 0.000 0.270 66 S C -1.791 172.446 174.600 -0.605 0.000 1.145 66 S CA -0.699 57.283 58.200 -0.362 0.000 0.852 66 S CB 1.468 64.564 63.200 -0.172 0.000 1.119 66 S HN 0.316 nan 8.310 nan 0.000 0.465 67 Y N 1.401 120.887 120.300 -1.357 0.000 2.350 67 Y HA 0.677 5.227 4.550 -0.001 0.000 0.338 67 Y C -1.931 173.449 175.900 -0.866 0.000 0.961 67 Y CA -1.487 55.969 58.100 -1.073 0.000 1.100 67 Y CB 1.165 38.705 38.460 -1.534 0.000 1.179 67 Y HN 0.803 nan 8.280 nan 0.000 0.454 68 Y N 3.860 123.733 120.300 -0.710 0.000 2.429 68 Y HA 0.503 5.052 4.550 -0.001 0.000 0.342 68 Y C -0.478 175.023 175.900 -0.664 0.000 1.004 68 Y CA -0.713 57.037 58.100 -0.583 0.000 1.075 68 Y CB 1.829 40.087 38.460 -0.336 0.000 1.214 68 Y HN 0.531 nan 8.280 nan 0.000 0.455 69 D N 4.064 124.272 120.400 -0.321 0.000 2.300 69 D HA 0.118 4.758 4.640 -0.001 0.000 0.218 69 D C -2.483 173.801 176.300 -0.027 0.000 1.326 69 D CA -1.467 52.405 54.000 -0.213 0.000 0.942 69 D CB 1.988 42.603 40.800 -0.308 0.000 1.495 69 D HN 0.227 nan 8.370 nan 0.000 0.545 70 P HA 0.030 nan 4.420 nan 0.000 0.237 70 P C 0.438 177.734 177.300 -0.007 0.000 1.178 70 P CA 0.442 63.551 63.100 0.015 0.000 0.766 70 P CB 0.426 31.994 31.700 -0.220 0.000 0.876 71 N N -1.559 117.153 118.700 0.019 0.000 2.392 71 N HA -0.047 4.692 4.740 -0.001 0.000 0.177 71 N C 0.329 175.874 175.510 0.059 0.000 1.066 71 N CA -0.363 52.701 53.050 0.024 0.000 0.895 71 N CB -0.207 38.301 38.487 0.036 0.000 0.988 71 N HN 0.068 nan 8.380 nan 0.000 0.457 72 Y N 2.430 122.708 120.300 -0.036 0.000 2.721 72 Y HA -0.052 4.498 4.550 -0.001 0.000 0.329 72 Y C 0.632 176.500 175.900 -0.053 0.000 1.211 72 Y CA 0.037 58.121 58.100 -0.026 0.000 1.512 72 Y CB -0.101 38.344 38.460 -0.025 0.000 1.249 72 Y HN 0.041 nan 8.280 nan 0.000 0.549 73 L N 5.532 126.400 121.223 -0.593 0.000 3.548 73 L HA -0.344 3.996 4.340 -0.001 0.000 0.443 73 L C 0.499 177.181 176.870 -0.314 0.000 1.286 73 L CA 0.267 54.751 54.840 -0.593 0.000 0.863 73 L CB -0.911 40.621 42.059 -0.878 0.000 1.734 73 L HN 0.705 nan 8.230 nan 0.000 0.873 74 Q N -0.631 119.056 119.800 -0.188 0.000 2.390 74 Q HA 0.167 4.507 4.340 -0.001 0.000 0.216 74 Q C 1.315 177.256 176.000 -0.098 0.000 0.916 74 Q CA 1.266 56.995 55.803 -0.124 0.000 0.911 74 Q CB 0.401 29.093 28.738 -0.076 0.000 1.035 74 Q HN 0.732 nan 8.270 nan 0.000 0.541 75 S N 0.644 116.289 115.700 -0.091 0.000 2.610 75 S HA 0.174 4.643 4.470 -0.001 0.000 0.273 75 S C 0.481 175.007 174.600 -0.123 0.000 1.274 75 S CA -0.510 57.649 58.200 -0.068 0.000 1.023 75 S CB 1.278 64.458 63.200 -0.034 0.000 0.962 75 S HN -0.082 nan 8.310 nan 0.000 0.523 76 D N 0.943 121.291 120.400 -0.086 0.000 2.158 76 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 76 D C 1.740 177.939 176.300 -0.168 0.000 0.995 76 D CA 1.581 55.489 54.000 -0.154 0.000 0.846 76 D CB -0.179 40.670 40.800 0.082 0.000 0.941 76 D HN 0.812 nan 8.370 nan 0.000 0.456 77 E N 0.883 121.046 120.200 -0.062 0.000 2.077 77 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 77 E C 1.689 178.258 176.600 -0.053 0.000 0.989 77 E CA 1.234 57.617 56.400 -0.028 0.000 0.800 77 E CB -0.058 29.644 29.700 0.004 0.000 0.746 77 E HN 0.362 nan 8.360 nan 0.000 0.452 78 E N 0.025 120.173 120.200 -0.086 0.000 2.106 78 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 78 E C 2.036 178.566 176.600 -0.118 0.000 0.984 78 E CA 0.972 57.321 56.400 -0.086 0.000 0.806 78 E CB -0.035 29.584 29.700 -0.137 0.000 0.750 78 E HN 0.224 nan 8.360 nan 0.000 0.458 79 K N 0.776 121.031 120.400 -0.241 0.000 2.057 79 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 79 K C 1.884 178.396 176.600 -0.146 0.000 1.049 79 K CA 1.568 57.676 56.287 -0.299 0.000 0.931 79 K CB -0.123 31.902 32.500 -0.792 0.000 0.714 79 K HN 0.047 nan 8.250 nan 0.000 0.440 80 D N 0.739 121.053 120.400 -0.143 0.000 2.144 80 D HA -0.160 4.480 4.640 -0.001 0.000 0.200 80 D C 2.047 178.357 176.300 0.016 0.000 0.978 80 D CA 0.980 54.988 54.000 0.013 0.000 0.833 80 D CB 0.161 41.001 40.800 0.067 0.000 0.961 80 D HN 0.067 nan 8.370 nan 0.000 0.470 81 R N -0.861 119.653 120.500 0.024 0.000 2.070 81 R HA -0.172 4.168 4.340 -0.001 0.000 0.233 81 R C 2.194 178.537 176.300 0.072 0.000 1.137 81 R CA 1.353 57.481 56.100 0.047 0.000 0.945 81 R CB -0.650 29.688 30.300 0.063 0.000 0.845 81 R HN 0.266 nan 8.270 nan 0.000 0.430 82 F N 1.473 121.396 119.950 -0.045 0.000 2.095 82 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 82 F C 1.945 177.742 175.800 -0.005 0.000 1.104 82 F CA 1.631 59.616 58.000 -0.025 0.000 1.232 82 F CB -0.639 38.325 39.000 -0.061 0.000 0.987 82 F HN 0.144 nan 8.300 nan 0.000 0.475 83 L N 0.836 122.014 121.223 -0.074 0.000 2.127 83 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 83 L C 2.150 178.915 176.870 -0.174 0.000 1.089 83 L CA 1.895 56.627 54.840 -0.180 0.000 0.757 83 L CB -0.842 41.128 42.059 -0.148 0.000 0.899 83 L HN 0.120 nan 8.230 nan 0.000 0.434 84 K N -0.856 119.480 120.400 -0.106 0.000 2.167 84 K HA 0.023 4.343 4.320 -0.001 0.000 0.203 84 K C 2.079 178.638 176.600 -0.068 0.000 1.052 84 K CA 1.190 57.435 56.287 -0.070 0.000 0.956 84 K CB -0.029 32.452 32.500 -0.030 0.000 0.735 84 K HN 0.360 nan 8.250 nan 0.000 0.451 85 I N 0.588 121.096 120.570 -0.104 0.000 2.286 85 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 85 I C 2.091 178.162 176.117 -0.077 0.000 1.104 85 I CA 0.915 62.160 61.300 -0.090 0.000 1.397 85 I CB -0.072 37.857 38.000 -0.117 0.000 1.072 85 I HN -0.104 nan 8.210 nan 0.000 0.417 86 V N 0.373 120.174 119.914 -0.189 0.000 2.358 86 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 86 V C 2.476 178.682 176.094 0.186 0.000 1.047 86 V CA 2.375 64.681 62.300 0.010 0.000 1.035 86 V CB -1.012 30.707 31.823 -0.174 0.000 0.658 86 V HN 0.457 nan 8.190 nan 0.000 0.452 87 T N -0.344 114.225 114.554 0.025 0.000 2.746 87 T HA -0.264 4.086 4.350 -0.001 0.000 0.267 87 T C 1.952 176.713 174.700 0.101 0.000 1.039 87 T CA 1.904 64.022 62.100 0.030 0.000 1.142 87 T CB -0.228 68.604 68.868 -0.060 0.000 0.866 87 T HN 0.462 nan 8.240 nan 0.000 0.444 88 K N 0.645 121.085 120.400 0.067 0.000 2.103 88 K HA -0.038 4.282 4.320 -0.001 0.000 0.207 88 K C 2.193 178.867 176.600 0.123 0.000 1.048 88 K CA 1.231 57.563 56.287 0.075 0.000 0.930 88 K CB -0.283 32.257 32.500 0.066 0.000 0.716 88 K HN 0.321 nan 8.250 nan 0.000 0.444 89 I N 0.074 120.746 120.570 0.169 0.000 2.315 89 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 89 I C 1.787 177.958 176.117 0.089 0.000 1.117 89 I CA 0.915 62.308 61.300 0.155 0.000 1.404 89 I CB -0.163 37.958 38.000 0.202 0.000 1.071 89 I HN 0.096 nan 8.210 nan 0.000 0.419 90 F N 1.189 121.156 119.950 0.029 0.000 2.171 90 F HA -0.204 4.323 4.527 -0.001 0.000 0.300 90 F C 2.381 178.184 175.800 0.005 0.000 1.090 90 F CA 1.359 59.362 58.000 0.005 0.000 1.293 90 F CB -0.535 38.458 39.000 -0.012 0.000 1.013 90 F HN 0.123 nan 8.300 nan 0.000 0.486 91 N N -0.064 118.739 118.700 0.172 0.000 2.244 91 N HA -0.148 4.592 4.740 -0.001 0.000 0.183 91 N C 2.010 177.558 175.510 0.064 0.000 1.016 91 N CA 0.787 53.888 53.050 0.085 0.000 0.866 91 N CB -0.329 38.182 38.487 0.040 0.000 0.980 91 N HN 0.281 nan 8.380 nan 0.000 0.430 92 R N 0.989 121.530 120.500 0.068 0.000 2.066 92 R HA 0.069 4.409 4.340 -0.001 0.000 0.232 92 R C 2.197 178.615 176.300 0.196 0.000 1.131 92 R CA 0.887 57.036 56.100 0.081 0.000 0.955 92 R CB -0.275 30.053 30.300 0.048 0.000 0.851 92 R HN 0.086 nan 8.270 nan 0.000 0.432 93 I N 1.143 121.786 120.570 0.121 0.000 2.286 93 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 93 I C 1.798 178.028 176.117 0.188 0.000 1.115 93 I CA 1.351 62.750 61.300 0.165 0.000 1.392 93 I CB -0.269 37.658 38.000 -0.121 0.000 1.065 93 I HN 0.308 nan 8.210 nan 0.000 0.418 94 N N 0.667 119.426 118.700 0.098 0.000 2.467 94 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 94 N C 1.360 176.885 175.510 0.025 0.000 1.106 94 N CA 0.501 53.589 53.050 0.062 0.000 0.892 94 N CB -0.266 38.261 38.487 0.066 0.000 0.969 94 N HN 0.263 nan 8.380 nan 0.000 0.454 95 N N -0.448 118.268 118.700 0.026 0.000 2.412 95 N HA -0.080 4.660 4.740 -0.001 0.000 0.184 95 N C -0.590 174.854 175.510 -0.110 0.000 1.101 95 N CA 0.201 53.232 53.050 -0.031 0.000 0.881 95 N CB 0.057 38.531 38.487 -0.021 0.000 0.969 95 N HN 0.186 nan 8.380 nan 0.000 0.459 96 N N 0.945 119.552 118.700 -0.154 0.000 2.342 96 N HA 0.125 4.865 4.740 -0.001 0.000 0.293 96 N C 1.180 176.583 175.510 -0.179 0.000 1.026 96 N CA -0.364 52.483 53.050 -0.338 0.000 0.857 96 N CB 1.703 39.599 38.487 -0.986 0.000 1.256 96 N HN -0.007 nan 8.380 nan 0.000 0.484 97 L N 1.825 122.958 121.223 -0.149 0.000 2.043 97 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 97 L C 2.216 179.076 176.870 -0.017 0.000 1.075 97 L CA 1.258 56.057 54.840 -0.068 0.000 0.752 97 L CB -0.399 41.622 42.059 -0.063 0.000 0.891 97 L HN 0.537 nan 8.230 nan 0.000 0.432 98 S N -0.116 115.569 115.700 -0.025 0.000 2.368 98 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 98 S C 2.016 176.720 174.600 0.173 0.000 1.030 98 S CA 1.187 59.445 58.200 0.097 0.000 0.999 98 S CB -0.546 62.714 63.200 0.099 0.000 0.844 98 S HN 0.620 nan 8.310 nan 0.000 0.459 99 G N 1.238 110.139 108.800 0.168 0.000 2.418 99 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.217 99 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.217 99 G C 1.455 176.395 174.900 0.066 0.000 1.158 99 G CA 0.887 46.107 45.100 0.199 0.000 0.771 99 G HN 0.559 nan 8.290 nan 0.000 0.545 100 G N 1.035 109.866 108.800 0.051 0.000 2.450 100 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.220 100 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.220 100 G C 1.634 176.552 174.900 0.030 0.000 1.130 100 G CA 0.891 46.008 45.100 0.029 0.000 0.760 100 G HN 0.329 nan 8.290 nan 0.000 0.557 101 I N 0.393 121.002 120.570 0.066 0.000 2.252 101 I HA -0.052 4.118 4.170 -0.001 0.000 0.245 101 I C 2.614 178.758 176.117 0.045 0.000 1.102 101 I CA 0.594 61.960 61.300 0.111 0.000 1.385 101 I CB -1.179 36.956 38.000 0.225 0.000 1.064 101 I HN 0.152 nan 8.210 nan 0.000 0.414 102 L N 1.128 122.289 121.223 -0.103 0.000 1.989 102 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 102 L C 2.451 179.172 176.870 -0.248 0.000 1.071 102 L CA 1.878 56.424 54.840 -0.490 0.000 0.749 102 L CB -0.788 40.921 42.059 -0.583 0.000 0.890 102 L HN 0.111 nan 8.230 nan 0.000 0.431 103 L N -0.747 120.402 121.223 -0.123 0.000 2.042 103 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 103 L C 2.588 179.451 176.870 -0.011 0.000 1.076 103 L CA 1.587 56.403 54.840 -0.040 0.000 0.749 103 L CB -0.711 41.362 42.059 0.023 0.000 0.893 103 L HN 0.363 nan 8.230 nan 0.000 0.432 104 E N 0.321 120.519 120.200 -0.004 0.000 2.077 104 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 104 E C 2.085 178.698 176.600 0.021 0.000 0.989 104 E CA 1.232 57.640 56.400 0.014 0.000 0.800 104 E CB 0.068 29.782 29.700 0.025 0.000 0.746 104 E HN 0.288 nan 8.360 nan 0.000 0.452 105 E N 0.272 120.482 120.200 0.017 0.000 2.051 105 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 105 E C 2.333 178.972 176.600 0.064 0.000 0.991 105 E CA 0.912 57.346 56.400 0.057 0.000 0.799 105 E CB -0.422 29.308 29.700 0.050 0.000 0.748 105 E HN 0.368 nan 8.360 nan 0.000 0.449 106 L N 1.393 122.620 121.223 0.007 0.000 2.043 106 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 106 L C 2.606 179.501 176.870 0.041 0.000 1.075 106 L CA 1.680 56.536 54.840 0.026 0.000 0.752 106 L CB -0.663 41.396 42.059 -0.000 0.000 0.891 106 L HN 0.150 nan 8.230 nan 0.000 0.432 107 S N -0.772 114.947 115.700 0.031 0.000 2.474 107 S HA -0.135 4.335 4.470 -0.001 0.000 0.235 107 S C 1.678 176.281 174.600 0.005 0.000 0.997 107 S CA 0.754 58.969 58.200 0.025 0.000 0.949 107 S CB -0.147 63.063 63.200 0.016 0.000 0.766 107 S HN 0.433 nan 8.310 nan 0.000 0.517 108 K N 0.604 121.008 120.400 0.007 0.000 2.358 108 K HA 0.391 4.711 4.320 -0.001 0.000 0.200 108 K C 0.605 177.168 176.600 -0.061 0.000 1.030 108 K CA 0.387 56.660 56.287 -0.024 0.000 1.097 108 K CB 0.495 32.995 32.500 -0.001 0.000 0.862 108 K HN 0.371 nan 8.250 nan 0.000 0.534 109 A N 1.993 124.783 122.820 -0.049 0.000 3.019 109 A HA 0.114 4.434 4.320 -0.001 0.000 0.262 109 A C -0.649 176.853 177.584 -0.136 0.000 1.509 109 A CA -0.528 51.392 52.037 -0.194 0.000 1.159 109 A CB -0.742 18.215 19.000 -0.071 0.000 1.042 109 A HN 0.175 nan 8.150 nan 0.000 0.641 110 N N 1.970 120.632 118.700 -0.062 0.000 2.411 110 N HA 0.227 4.967 4.740 -0.001 0.000 0.261 110 N C -2.854 172.775 175.510 0.198 0.000 1.248 110 N CA -0.656 52.440 53.050 0.076 0.000 0.885 110 N CB -0.014 38.521 38.487 0.081 0.000 1.062 110 N HN 0.240 nan 8.380 nan 0.000 0.471 111 P HA -0.027 nan 4.420 nan 0.000 0.268 111 P C -0.540 176.933 177.300 0.287 0.000 1.205 111 P CA -0.094 63.136 63.100 0.216 0.000 0.771 111 P CB 0.243 32.039 31.700 0.160 0.000 0.858 112 Y N 2.965 123.327 120.300 0.103 0.000 2.497 112 Y HA 0.067 4.617 4.550 -0.001 0.000 0.334 112 Y C 0.488 176.306 175.900 -0.136 0.000 1.199 112 Y CA 0.207 58.133 58.100 -0.289 0.000 1.425 112 Y CB 0.161 38.561 38.460 -0.099 0.000 1.291 112 Y HN 0.202 nan 8.280 nan 0.000 0.562 113 L N 6.751 127.387 121.223 -0.979 0.000 2.480 113 L HA 0.387 4.727 4.340 -0.001 0.000 0.243 113 L C 0.443 177.201 176.870 -0.187 0.000 1.315 113 L CA 0.243 54.799 54.840 -0.473 0.000 1.231 113 L CB -1.089 40.631 42.059 -0.564 0.000 1.444 113 L HN 0.873 nan 8.230 nan 0.000 0.409 114 G N 0.805 109.686 108.800 0.134 0.000 2.368 114 G HA2 0.225 4.185 3.960 -0.001 0.000 0.303 114 G HA3 0.225 4.185 3.960 -0.001 0.000 0.303 114 G C -1.678 173.155 174.900 -0.112 0.000 1.590 114 G CA -0.747 44.482 45.100 0.215 0.000 0.938 114 G HN 0.422 nan 8.290 nan 0.000 0.675 115 N N -1.230 117.191 118.700 -0.464 0.000 3.387 115 N HA 0.473 5.213 4.740 -0.001 0.000 0.322 115 N C 0.285 175.327 175.510 -0.780 0.000 1.588 115 N CA -0.418 51.932 53.050 -1.167 0.000 0.778 115 N CB 0.569 38.872 38.487 -0.307 0.000 1.883 115 N HN 0.204 nan 8.380 nan 0.000 0.628 116 D N -0.759 119.338 120.400 -0.506 0.000 2.265 116 D HA -0.110 4.530 4.640 -0.001 0.000 0.208 116 D C -0.103 176.013 176.300 -0.308 0.000 0.977 116 D CA 1.232 55.081 54.000 -0.252 0.000 0.871 116 D CB -0.387 40.319 40.800 -0.158 0.000 0.925 116 D HN 0.560 nan 8.370 nan 0.000 0.485 117 N N 0.011 118.467 118.700 -0.407 0.000 2.279 117 N HA 0.023 4.762 4.740 -0.001 0.000 0.226 117 N C -0.137 175.213 175.510 -0.267 0.000 1.126 117 N CA -0.076 52.769 53.050 -0.340 0.000 0.846 117 N CB 0.731 38.966 38.487 -0.421 0.000 1.050 117 N HN 0.081 nan 8.380 nan 0.000 0.502 118 T N -2.427 111.988 114.554 -0.232 0.000 2.906 118 T HA 0.419 4.768 4.350 -0.001 0.000 0.295 118 T C -3.087 171.540 174.700 -0.122 0.000 1.061 118 T CA -2.231 59.744 62.100 -0.208 0.000 1.000 118 T CB 2.040 70.786 68.868 -0.203 0.000 1.103 118 T HN -0.273 nan 8.240 nan 0.000 0.486 119 P HA 0.181 nan 4.420 nan 0.000 0.263 119 P C 0.258 177.545 177.300 -0.021 0.000 1.195 119 P CA -0.087 62.980 63.100 -0.055 0.000 0.762 119 P CB 0.392 32.062 31.700 -0.050 0.000 0.799 120 D N 1.949 122.341 120.400 -0.013 0.000 2.218 120 D HA -0.144 4.496 4.640 -0.001 0.000 0.204 120 D C 1.101 177.403 176.300 0.003 0.000 0.976 120 D CA 1.238 55.247 54.000 0.015 0.000 0.853 120 D CB -0.540 40.268 40.800 0.012 0.000 0.939 120 D HN 0.628 nan 8.370 nan 0.000 0.481 121 N N 0.241 118.928 118.700 -0.022 0.000 2.421 121 N HA -0.084 4.655 4.740 -0.001 0.000 0.201 121 N C -0.091 175.361 175.510 -0.097 0.000 1.198 121 N CA -0.149 52.873 53.050 -0.046 0.000 0.838 121 N CB 0.072 38.540 38.487 -0.031 0.000 1.011 121 N HN 0.170 nan 8.380 nan 0.000 0.463 122 Q N -1.526 118.207 119.800 -0.113 0.000 2.702 122 Q HA 0.325 4.665 4.340 -0.001 0.000 0.289 122 Q C -1.746 174.184 176.000 -0.117 0.000 0.923 122 Q CA -0.916 54.782 55.803 -0.176 0.000 0.787 122 Q CB 0.362 29.063 28.738 -0.061 0.000 1.476 122 Q HN -0.045 nan 8.270 nan 0.000 0.402 123 F N 1.871 121.819 119.950 -0.002 0.000 2.413 123 F HA 0.392 4.919 4.527 -0.000 0.000 0.359 123 F C 0.147 175.928 175.800 -0.031 0.000 1.122 123 F CA -0.267 57.684 58.000 -0.081 0.000 1.160 123 F CB 0.402 39.316 39.000 -0.145 0.000 1.146 123 F HN 0.676 nan 8.300 nan 0.000 0.514 124 H N 3.656 122.776 119.070 0.084 0.000 2.502 124 H HA 0.683 5.239 4.556 -0.000 0.000 0.338 124 H C -0.912 174.405 175.328 -0.018 0.000 1.155 124 H CA -0.812 55.248 56.048 0.020 0.000 1.237 124 H CB 1.078 30.841 29.762 0.001 0.000 1.534 124 H HN 0.519 nan 8.280 nan 0.000 0.523 125 I N 4.754 124.848 120.570 -0.794 0.000 2.563 125 I HA 0.346 4.516 4.170 -0.001 0.000 0.276 125 I C 0.430 176.188 176.117 -0.600 0.000 1.074 125 I CA -0.399 60.588 61.300 -0.521 0.000 1.124 125 I CB 1.277 39.112 38.000 -0.274 0.000 1.225 125 I HN 0.711 nan 8.210 nan 0.000 0.482 126 G N 2.983 111.522 108.800 -0.434 0.000 2.828 126 G HA2 0.214 4.174 3.960 -0.001 0.000 0.244 126 G HA3 0.214 4.174 3.960 -0.001 0.000 0.244 126 G C 0.316 175.185 174.900 -0.052 0.000 1.365 126 G CA -0.203 44.806 45.100 -0.151 0.000 1.041 126 G HN 0.466 nan 8.290 nan 0.000 0.560 127 D N -0.031 120.376 120.400 0.011 0.000 2.350 127 D HA -0.023 4.616 4.640 -0.001 0.000 0.216 127 D C 2.322 178.641 176.300 0.032 0.000 0.968 127 D CA 0.922 54.931 54.000 0.015 0.000 0.894 127 D CB 0.127 40.944 40.800 0.029 0.000 0.909 127 D HN 0.307 nan 8.370 nan 0.000 0.520 128 A N 0.656 123.506 122.820 0.051 0.000 2.067 128 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 128 A C 2.090 179.710 177.584 0.059 0.000 1.156 128 A CA 1.320 53.400 52.037 0.072 0.000 0.683 128 A CB 0.097 19.162 19.000 0.108 0.000 0.808 128 A HN 0.247 nan 8.150 nan 0.000 0.455 129 S N -2.824 112.890 115.700 0.023 0.000 2.733 129 S HA 0.675 5.145 4.470 -0.001 0.000 0.247 129 S C 0.303 174.897 174.600 -0.010 0.000 1.043 129 S CA 0.373 58.583 58.200 0.015 0.000 1.066 129 S CB 0.137 63.333 63.200 -0.006 0.000 1.045 129 S HN 1.113 nan 8.310 nan 0.000 0.586 130 A N 1.297 124.100 122.820 -0.028 0.000 2.539 130 A HA 0.848 5.167 4.320 -0.001 0.000 0.296 130 A C -0.672 176.885 177.584 -0.046 0.000 1.073 130 A CA -0.610 51.401 52.037 -0.044 0.000 0.700 130 A CB 1.712 20.672 19.000 -0.066 0.000 1.296 130 A HN 1.056 nan 8.150 nan 0.000 0.405 131 V N -1.226 118.649 119.914 -0.064 0.000 3.040 131 V HA 0.718 4.837 4.120 -0.001 0.000 0.312 131 V C -0.465 175.584 176.094 -0.075 0.000 1.115 131 V CA -0.930 61.327 62.300 -0.071 0.000 0.998 131 V CB 1.586 33.359 31.823 -0.082 0.000 1.042 131 V HN 0.911 nan 8.190 nan 0.000 0.433 132 E N 2.525 122.691 120.200 -0.058 0.000 2.331 132 E HA 0.624 4.973 4.350 -0.001 0.000 0.272 132 E C -0.566 176.120 176.600 0.144 0.000 1.036 132 E CA -0.343 56.074 56.400 0.029 0.000 0.864 132 E CB 1.799 31.539 29.700 0.065 0.000 1.035 132 E HN 0.782 nan 8.360 nan 0.000 0.408 133 I N -1.347 119.263 120.570 0.067 0.000 2.828 133 I HA 0.592 4.762 4.170 -0.001 0.000 0.302 133 I C -0.944 174.908 176.117 -0.441 0.000 1.101 133 I CA -1.089 60.145 61.300 -0.111 0.000 1.031 133 I CB 2.126 39.897 38.000 -0.383 0.000 1.231 133 I HN 0.271 nan 8.210 nan 0.000 0.427 134 K N 3.591 123.613 120.400 -0.631 0.000 2.471 134 K HA 0.550 4.869 4.320 -0.001 0.000 0.252 134 K C -1.593 174.749 176.600 -0.429 0.000 0.938 134 K CA -0.520 55.306 56.287 -0.770 0.000 0.796 134 K CB 1.664 33.408 32.500 -1.261 0.000 1.161 134 K HN 0.517 nan 8.250 nan 0.000 0.425 135 F N 0.541 120.432 119.950 -0.098 0.000 2.291 135 F HA 0.125 4.652 4.527 -0.001 0.000 0.305 135 F C 2.029 177.849 175.800 0.034 0.000 1.171 135 F CA -0.251 57.726 58.000 -0.037 0.000 1.090 135 F CB 0.746 39.713 39.000 -0.056 0.000 1.436 135 F HN 0.675 nan 8.300 nan 0.000 0.509 136 S N -0.261 115.595 115.700 0.259 0.000 2.489 136 S HA -0.135 4.334 4.470 -0.001 0.000 0.228 136 S C 1.186 175.843 174.600 0.095 0.000 0.995 136 S CA 0.766 59.074 58.200 0.179 0.000 0.934 136 S CB -0.756 62.510 63.200 0.110 0.000 0.771 136 S HN 0.725 nan 8.310 nan 0.000 0.522 137 N N 1.362 120.117 118.700 0.092 0.000 2.398 137 N HA 0.178 4.918 4.740 -0.001 0.000 0.188 137 N C 1.296 176.820 175.510 0.024 0.000 1.122 137 N CA 0.859 53.933 53.050 0.040 0.000 0.866 137 N CB -0.367 38.135 38.487 0.024 0.000 0.970 137 N HN 0.582 nan 8.380 nan 0.000 0.462 138 G N -0.066 108.745 108.800 0.018 0.000 2.241 138 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.244 138 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.244 138 G C 0.189 175.049 174.900 -0.066 0.000 0.998 138 G CA 0.454 45.518 45.100 -0.061 0.000 0.621 138 G HN 0.868 nan 8.290 nan 0.000 0.519 139 S N 0.028 115.750 115.700 0.036 0.000 2.569 139 S HA 0.554 5.024 4.470 -0.001 0.000 0.274 139 S C 0.017 174.588 174.600 -0.048 0.000 1.353 139 S CA 0.391 58.626 58.200 0.059 0.000 1.023 139 S CB 1.458 64.767 63.200 0.183 0.000 0.876 139 S HN 0.649 nan 8.310 nan 0.000 0.540 140 Q N 0.456 120.209 119.800 -0.077 0.000 2.377 140 Q HA 0.591 4.931 4.340 -0.001 0.000 0.271 140 Q C -0.955 174.973 176.000 -0.120 0.000 1.077 140 Q CA -0.745 54.939 55.803 -0.198 0.000 0.820 140 Q CB 1.999 30.652 28.738 -0.141 0.000 1.347 140 Q HN 0.799 nan 8.270 nan 0.000 0.444 141 D N 0.273 120.549 120.400 -0.207 0.000 3.057 141 D HA 0.519 5.159 4.640 -0.001 0.000 0.328 141 D C -1.435 174.804 176.300 -0.102 0.000 1.317 141 D CA -0.416 53.525 54.000 -0.099 0.000 0.973 141 D CB 1.625 42.406 40.800 -0.032 0.000 1.424 141 D HN 0.547 nan 8.370 nan 0.000 0.569 142 I N -0.776 119.755 120.570 -0.065 0.000 2.730 142 I HA 0.666 4.835 4.170 -0.001 0.000 0.298 142 I C -1.627 174.448 176.117 -0.070 0.000 1.089 142 I CA -0.980 60.280 61.300 -0.067 0.000 1.041 142 I CB 2.418 40.391 38.000 -0.045 0.000 1.235 142 I HN 0.187 nan 8.210 nan 0.000 0.423 143 L N 5.857 127.018 121.223 -0.103 0.000 2.365 143 L HA 0.571 4.910 4.340 -0.001 0.000 0.273 143 L C -1.244 175.584 176.870 -0.070 0.000 1.000 143 L CA -0.423 54.348 54.840 -0.115 0.000 0.819 143 L CB 1.833 43.724 42.059 -0.280 0.000 1.284 143 L HN 0.639 nan 8.230 nan 0.000 0.418 144 L N 7.506 128.727 121.223 -0.004 0.000 2.417 144 L HA 0.464 4.804 4.340 -0.001 0.000 0.258 144 L C -2.105 174.812 176.870 0.078 0.000 1.088 144 L CA -1.380 53.480 54.840 0.032 0.000 0.975 144 L CB 0.498 42.598 42.059 0.068 0.000 1.341 144 L HN 0.506 nan 8.230 nan 0.000 0.431 145 P HA 0.352 nan 4.420 nan 0.000 0.284 145 P C -0.512 176.873 177.300 0.141 0.000 1.287 145 P CA -0.484 62.707 63.100 0.153 0.000 0.824 145 P CB 1.916 33.702 31.700 0.143 0.000 1.180 146 N N -1.333 117.466 118.700 0.166 0.000 2.545 146 N HA 0.132 4.872 4.740 -0.001 0.000 0.190 146 N C -0.127 175.465 175.510 0.138 0.000 1.043 146 N CA 0.662 53.788 53.050 0.128 0.000 0.879 146 N CB 0.217 38.765 38.487 0.103 0.000 1.210 146 N HN 0.142 nan 8.380 nan 0.000 0.437 147 V N 1.271 121.290 119.914 0.175 0.000 2.841 147 V HA 0.516 4.636 4.120 -0.001 0.000 0.310 147 V C -0.893 175.339 176.094 0.230 0.000 1.090 147 V CA -0.728 61.678 62.300 0.178 0.000 0.930 147 V CB 2.939 34.862 31.823 0.167 0.000 1.014 147 V HN -0.070 nan 8.190 nan 0.000 0.425 148 I N 4.819 125.516 120.570 0.212 0.000 2.500 148 I HA 0.442 4.611 4.170 -0.001 0.000 0.286 148 I C -1.094 175.167 176.117 0.240 0.000 1.063 148 I CA -0.494 60.953 61.300 0.244 0.000 1.062 148 I CB 1.976 40.092 38.000 0.194 0.000 1.223 148 I HN 0.349 nan 8.210 nan 0.000 0.435 149 I N 6.472 127.215 120.570 0.287 0.000 2.315 149 I HA 0.445 4.614 4.170 -0.001 0.000 0.291 149 I C 0.119 176.452 176.117 0.360 0.000 1.006 149 I CA -0.156 61.343 61.300 0.331 0.000 1.265 149 I CB 1.039 39.279 38.000 0.400 0.000 1.387 149 I HN 0.542 nan 8.210 nan 0.000 0.475 150 M N 3.358 123.152 119.600 0.323 0.000 2.821 150 M HA 0.558 5.037 4.480 -0.001 0.000 0.304 150 M C 0.709 177.143 176.300 0.223 0.000 1.233 150 M CA -0.612 54.829 55.300 0.234 0.000 0.851 150 M CB 2.329 34.996 32.600 0.111 0.000 1.723 150 M HN 0.672 nan 8.290 nan 0.000 0.493 151 G N 0.105 108.857 108.800 -0.081 0.000 2.563 151 G HA2 0.561 4.521 3.960 -0.001 0.000 0.283 151 G HA3 0.561 4.521 3.960 -0.001 0.000 0.283 151 G C -0.447 174.423 174.900 -0.049 0.000 1.309 151 G CA -0.588 44.293 45.100 -0.364 0.000 1.022 151 G HN 0.860 nan 8.290 nan 0.000 0.501 152 A N -0.592 122.241 122.820 0.022 0.000 2.555 152 A HA 0.394 4.713 4.320 -0.001 0.000 0.233 152 A C 0.875 178.500 177.584 0.069 0.000 1.060 152 A CA 0.594 52.695 52.037 0.107 0.000 0.759 152 A CB -0.121 18.989 19.000 0.184 0.000 0.995 152 A HN 0.814 nan 8.150 nan 0.000 0.506 153 E N 2.427 122.611 120.200 -0.026 0.000 3.188 153 E HA 0.324 4.674 4.350 -0.001 0.000 0.262 153 E C -1.972 174.345 176.600 -0.472 0.000 1.341 153 E CA -1.286 55.029 56.400 -0.141 0.000 1.140 153 E CB -0.412 29.213 29.700 -0.125 0.000 1.306 153 E HN 0.316 nan 8.360 nan 0.000 0.694 154 P HA -0.202 nan 4.420 nan 0.000 0.217 154 P C -0.105 176.696 177.300 -0.832 0.000 1.162 154 P CA 1.975 64.481 63.100 -0.991 0.000 0.901 154 P CB -0.147 31.189 31.700 -0.606 0.000 0.793 155 D N -1.014 118.901 120.400 -0.808 0.000 2.339 155 D HA 0.058 4.697 4.640 -0.001 0.000 0.241 155 D C 0.850 176.788 176.300 -0.603 0.000 1.183 155 D CA -0.180 53.235 54.000 -0.976 0.000 0.859 155 D CB 0.164 40.531 40.800 -0.722 0.000 1.067 155 D HN -0.240 nan 8.370 nan 0.000 0.484 156 L N 3.934 124.757 121.223 -0.666 0.000 2.353 156 L HA -0.073 4.267 4.340 -0.001 0.000 0.220 156 L C 1.689 178.418 176.870 -0.235 0.000 1.133 156 L CA 0.886 55.433 54.840 -0.488 0.000 0.798 156 L CB -0.545 41.068 42.059 -0.743 0.000 0.922 156 L HN 0.506 nan 8.230 nan 0.000 0.445 157 F N -0.643 119.052 119.950 -0.424 0.000 2.407 157 F HA 0.020 4.547 4.527 -0.001 0.000 0.299 157 F C 1.493 177.150 175.800 -0.240 0.000 1.097 157 F CA -0.182 57.604 58.000 -0.357 0.000 1.422 157 F CB -0.588 38.021 39.000 -0.652 0.000 1.067 157 F HN 0.032 nan 8.300 nan 0.000 0.539 158 E N 0.604 120.789 120.200 -0.024 0.000 2.338 158 E HA 0.207 4.557 4.350 -0.001 0.000 0.272 158 E C -0.234 176.448 176.600 0.136 0.000 1.029 158 E CA 0.358 56.766 56.400 0.015 0.000 0.872 158 E CB 1.088 30.756 29.700 -0.054 0.000 1.015 158 E HN -0.092 nan 8.360 nan 0.000 0.417 159 T N 3.738 118.405 114.554 0.187 0.000 3.031 159 T HA 0.401 4.750 4.350 -0.001 0.000 0.305 159 T C -0.704 174.106 174.700 0.184 0.000 0.985 159 T CA -0.965 61.296 62.100 0.269 0.000 1.008 159 T CB 0.565 69.668 68.868 0.391 0.000 1.005 159 T HN 0.601 nan 8.240 nan 0.000 0.444 160 N N 0.950 119.749 118.700 0.165 0.000 3.277 160 N HA 0.763 5.503 4.740 -0.001 0.000 0.278 160 N C -1.354 174.237 175.510 0.134 0.000 1.544 160 N CA -0.901 52.232 53.050 0.138 0.000 0.869 160 N CB 1.182 39.728 38.487 0.098 0.000 1.584 160 N HN 0.531 nan 8.380 nan 0.000 0.564 161 S N -1.697 114.079 115.700 0.127 0.000 2.607 161 S HA 0.910 5.380 4.470 -0.001 0.000 0.273 161 S C -1.417 173.230 174.600 0.078 0.000 1.148 161 S CA -0.351 57.918 58.200 0.114 0.000 0.833 161 S CB 1.135 64.420 63.200 0.140 0.000 1.130 161 S HN 1.648 nan 8.310 nan 0.000 0.470 162 S N 0.574 116.321 115.700 0.077 0.000 2.558 162 S HA 0.518 4.988 4.470 -0.001 0.000 0.277 162 S C -1.446 173.195 174.600 0.068 0.000 1.143 162 S CA -1.040 57.195 58.200 0.057 0.000 0.865 162 S CB 0.755 63.983 63.200 0.047 0.000 1.102 162 S HN 0.749 nan 8.310 nan 0.000 0.454 163 N N 0.477 119.215 118.700 0.062 0.000 2.448 163 N HA 0.439 5.179 4.740 -0.001 0.000 0.274 163 N C -0.432 175.114 175.510 0.059 0.000 1.239 163 N CA -0.588 52.504 53.050 0.070 0.000 0.982 163 N CB 0.409 38.940 38.487 0.074 0.000 1.199 163 N HN 0.565 nan 8.380 nan 0.000 0.576 164 I N 0.747 121.355 120.570 0.063 0.000 2.441 164 I HA 0.046 4.216 4.170 -0.001 0.000 0.287 164 I C 0.839 176.986 176.117 0.049 0.000 1.049 164 I CA 0.220 61.555 61.300 0.058 0.000 1.381 164 I CB 0.639 38.677 38.000 0.063 0.000 1.409 164 I HN 0.270 nan 8.210 nan 0.000 0.523 165 S N 6.766 122.496 115.700 0.049 0.000 2.451 165 S HA 0.692 5.162 4.470 -0.001 0.000 0.301 165 S C -0.243 174.403 174.600 0.076 0.000 1.116 165 S CA -0.619 57.610 58.200 0.049 0.000 1.093 165 S CB 0.740 63.966 63.200 0.043 0.000 1.017 165 S HN 0.416 nan 8.310 nan 0.000 0.482 166 L N 3.272 124.563 121.223 0.114 0.000 2.544 166 L HA 0.588 4.928 4.340 -0.001 0.000 0.256 166 L C 0.661 177.612 176.870 0.136 0.000 1.097 166 L CA -1.394 53.533 54.840 0.145 0.000 0.812 166 L CB 0.418 42.614 42.059 0.228 0.000 1.440 166 L HN 0.612 nan 8.230 nan 0.000 0.496 167 R N 1.081 121.648 120.500 0.112 0.000 2.678 167 R HA -0.075 4.264 4.340 -0.001 0.000 0.264 167 R C 0.397 176.757 176.300 0.100 0.000 0.995 167 R CA 0.223 56.373 56.100 0.082 0.000 1.098 167 R CB -0.265 30.066 30.300 0.052 0.000 0.949 167 R HN 0.581 nan 8.270 nan 0.000 0.422 168 N N 1.152 119.898 118.700 0.076 0.000 2.778 168 N HA -0.238 4.501 4.740 -0.001 0.000 0.249 168 N C -0.939 174.637 175.510 0.111 0.000 1.069 168 N CA 1.436 54.534 53.050 0.080 0.000 0.831 168 N CB -0.982 37.546 38.487 0.070 0.000 1.142 168 N HN 0.785 nan 8.380 nan 0.000 0.573 169 N N -1.425 117.344 118.700 0.114 0.000 2.738 169 N HA -0.257 4.483 4.740 -0.001 0.000 0.249 169 N C -0.692 174.912 175.510 0.155 0.000 1.047 169 N CA 0.988 54.105 53.050 0.111 0.000 0.707 169 N CB -1.674 36.860 38.487 0.079 0.000 0.937 169 N HN 0.575 nan 8.380 nan 0.000 0.545 170 Y N 0.565 120.909 120.300 0.074 0.000 2.304 170 Y HA 0.534 5.084 4.550 -0.001 0.000 0.328 170 Y C 0.196 176.173 175.900 0.129 0.000 1.123 170 Y CA -0.692 57.471 58.100 0.106 0.000 1.218 170 Y CB 0.719 39.223 38.460 0.074 0.000 1.207 170 Y HN 0.166 nan 8.280 nan 0.000 0.495 171 M N 9.913 129.199 119.600 -0.522 0.000 2.006 171 M HA 0.246 4.726 4.480 -0.001 0.000 0.314 171 M C -1.776 174.272 176.300 -0.419 0.000 0.926 171 M CA -1.850 53.230 55.300 -0.367 0.000 0.906 171 M CB 1.806 34.307 32.600 -0.165 0.000 1.422 171 M HN 0.504 nan 8.290 nan 0.000 0.397 172 P HA -0.177 nan 4.420 nan 0.000 0.218 172 P C 0.990 178.391 177.300 0.168 0.000 1.146 172 P CA 1.498 64.635 63.100 0.062 0.000 0.813 172 P CB -0.036 31.766 31.700 0.169 0.000 0.778 173 S N -1.267 114.467 115.700 0.057 0.000 2.515 173 S HA -0.048 4.422 4.470 -0.001 0.000 0.231 173 S C 1.565 176.167 174.600 0.004 0.000 0.987 173 S CA 0.671 58.918 58.200 0.079 0.000 0.936 173 S CB -1.325 61.914 63.200 0.066 0.000 0.766 173 S HN 0.268 nan 8.310 nan 0.000 0.528 174 N N 0.341 118.948 118.700 -0.155 0.000 2.280 174 N HA 0.109 4.849 4.740 -0.001 0.000 0.192 174 N C 0.013 175.195 175.510 -0.547 0.000 1.109 174 N CA 0.167 52.996 53.050 -0.368 0.000 0.855 174 N CB 0.221 38.386 38.487 -0.537 0.000 0.974 174 N HN 0.471 nan 8.380 nan 0.000 0.482 175 H N -1.232 117.900 119.070 0.103 0.000 2.575 175 H HA 0.248 4.804 4.556 -0.001 0.000 0.256 175 H C 1.128 176.377 175.328 -0.131 0.000 1.162 175 H CA 0.377 56.481 56.048 0.095 0.000 0.969 175 H CB 0.828 30.786 29.762 0.328 0.000 1.796 175 H HN 0.235 nan 8.280 nan 0.000 0.607 176 G N 0.867 109.704 108.800 0.061 0.000 2.234 176 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.260 176 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.260 176 G C 0.804 175.720 174.900 0.026 0.000 0.987 176 G CA 0.583 45.761 45.100 0.131 0.000 0.625 176 G HN 0.401 nan 8.290 nan 0.000 0.532 177 F N 1.214 121.301 119.950 0.229 0.000 2.387 177 F HA 0.413 4.940 4.527 -0.001 0.000 0.294 177 F C 2.089 178.033 175.800 0.240 0.000 1.093 177 F CA 1.360 59.487 58.000 0.212 0.000 1.420 177 F CB -0.196 38.917 39.000 0.189 0.000 1.086 177 F HN 0.877 nan 8.300 nan 0.000 0.531 178 G N 0.607 109.626 108.800 0.366 0.000 2.888 178 G HA2 0.056 4.016 3.960 -0.001 0.000 0.441 178 G HA3 0.056 4.016 3.960 -0.001 0.000 0.441 178 G C -0.455 174.575 174.900 0.218 0.000 1.461 178 G CA -0.415 44.834 45.100 0.249 0.000 0.897 178 G HN 0.845 nan 8.290 nan 0.000 0.547 179 S N -1.158 114.636 115.700 0.157 0.000 2.565 179 S HA 0.689 5.158 4.470 -0.001 0.000 0.269 179 S C 0.022 174.687 174.600 0.109 0.000 1.153 179 S CA -0.442 57.836 58.200 0.129 0.000 0.835 179 S CB 1.212 64.477 63.200 0.109 0.000 1.122 179 S HN 1.424 nan 8.310 nan 0.000 0.462 180 I N 1.464 122.092 120.570 0.096 0.000 3.055 180 I HA 0.176 4.345 4.170 -0.001 0.000 0.308 180 I C 0.846 177.021 176.117 0.096 0.000 1.224 180 I CA 0.669 62.025 61.300 0.094 0.000 1.443 180 I CB 0.092 38.139 38.000 0.079 0.000 1.318 180 I HN 0.892 nan 8.210 nan 0.000 0.577 181 A N 7.487 130.370 122.820 0.105 0.000 2.318 181 A HA 0.763 5.083 4.320 -0.001 0.000 0.324 181 A C -0.756 176.895 177.584 0.113 0.000 1.170 181 A CA -0.469 51.631 52.037 0.104 0.000 0.810 181 A CB 0.691 19.754 19.000 0.104 0.000 1.198 181 A HN 0.510 nan 8.150 nan 0.000 0.484 182 I N 2.326 122.960 120.570 0.107 0.000 2.378 182 I HA 0.396 4.565 4.170 -0.001 0.000 0.291 182 I C -0.374 175.818 176.117 0.124 0.000 0.992 182 I CA -0.283 61.088 61.300 0.119 0.000 1.154 182 I CB 2.016 40.078 38.000 0.103 0.000 1.315 182 I HN 0.322 nan 8.210 nan 0.000 0.448 183 V N 4.957 124.961 119.914 0.149 0.000 2.459 183 V HA 0.444 4.563 4.120 -0.001 0.000 0.295 183 V C 0.021 176.238 176.094 0.205 0.000 1.029 183 V CA -0.559 61.833 62.300 0.153 0.000 0.874 183 V CB 1.767 33.666 31.823 0.126 0.000 0.985 183 V HN 0.710 nan 8.190 nan 0.000 0.438 184 T N 6.276 120.952 114.554 0.203 0.000 2.781 184 T HA 0.446 4.796 4.350 -0.001 0.000 0.305 184 T C -0.772 174.148 174.700 0.367 0.000 1.001 184 T CA -0.018 62.223 62.100 0.235 0.000 0.950 184 T CB 0.008 68.968 68.868 0.153 0.000 0.955 184 T HN 0.382 nan 8.240 nan 0.000 0.471 185 F N 2.977 123.078 119.950 0.251 0.000 2.426 185 F HA 0.587 5.113 4.527 -0.001 0.000 0.348 185 F C 0.138 176.173 175.800 0.392 0.000 1.124 185 F CA -1.633 56.555 58.000 0.312 0.000 1.008 185 F CB 1.766 40.979 39.000 0.355 0.000 1.139 185 F HN 0.383 nan 8.300 nan 0.000 0.452 186 S N 8.204 124.098 115.700 0.324 0.000 2.130 186 S HA 0.340 4.809 4.470 -0.001 0.000 0.165 186 S C -1.763 172.837 174.600 -0.001 0.000 1.677 186 S CA -1.290 57.021 58.200 0.185 0.000 1.227 186 S CB 0.428 63.770 63.200 0.237 0.000 1.115 186 S HN 0.520 nan 8.310 nan 0.000 0.452 187 P HA -0.050 nan 4.420 nan 0.000 0.226 187 P C 0.464 177.662 177.300 -0.170 0.000 1.153 187 P CA 0.778 63.578 63.100 -0.500 0.000 0.777 187 P CB 0.185 31.364 31.700 -0.868 0.000 0.794 188 E N -1.280 118.868 120.200 -0.087 0.000 2.476 188 E HA 0.025 4.375 4.350 -0.001 0.000 0.191 188 E C -0.424 175.846 176.600 -0.549 0.000 1.064 188 E CA 0.195 56.434 56.400 -0.268 0.000 0.866 188 E CB -0.121 29.412 29.700 -0.279 0.000 0.952 188 E HN 0.432 nan 8.360 nan 0.000 0.492 189 Y N -0.484 119.848 120.300 0.053 0.000 2.386 189 Y HA 0.313 4.862 4.550 -0.000 0.000 0.334 189 Y C 0.097 176.077 175.900 0.134 0.000 1.002 189 Y CA -0.625 57.539 58.100 0.107 0.000 1.068 189 Y CB 2.147 40.740 38.460 0.223 0.000 1.203 189 Y HN -0.225 nan 8.280 nan 0.000 0.443 190 S N 2.797 118.590 115.700 0.154 0.000 2.811 190 S HA 0.820 5.289 4.470 -0.001 0.000 0.311 190 S C -1.417 173.071 174.600 -0.187 0.000 1.152 190 S CA -0.622 57.596 58.200 0.030 0.000 0.864 190 S CB 0.788 63.921 63.200 -0.112 0.000 1.226 190 S HN 0.452 nan 8.310 nan 0.000 0.541 191 F N 0.468 120.165 119.950 -0.421 0.000 2.556 191 F HA 0.760 5.286 4.527 -0.000 0.000 0.327 191 F C -0.192 175.510 175.800 -0.163 0.000 1.059 191 F CA -1.151 56.480 58.000 -0.614 0.000 0.953 191 F CB 0.950 39.306 39.000 -1.074 0.000 1.227 191 F HN 0.549 nan 8.300 nan 0.000 0.478 192 R N 2.173 122.766 120.500 0.156 0.000 2.428 192 R HA 0.655 4.995 4.340 -0.001 0.000 0.294 192 R C -1.764 174.745 176.300 0.348 0.000 1.000 192 R CA -0.573 55.608 56.100 0.134 0.000 0.960 192 R CB 1.194 31.643 30.300 0.248 0.000 1.076 192 R HN 0.849 nan 8.270 nan 0.000 0.475 193 F N 0.179 120.218 119.950 0.149 0.000 2.626 193 F HA 0.495 5.022 4.527 -0.001 0.000 0.311 193 F C -1.388 174.548 175.800 0.226 0.000 1.088 193 F CA -1.315 56.833 58.000 0.247 0.000 0.949 193 F CB 1.072 40.171 39.000 0.166 0.000 1.322 193 F HN 0.405 nan 8.300 nan 0.000 0.461 194 N N 1.231 120.203 118.700 0.453 0.000 2.495 194 N HA 0.325 5.065 4.740 -0.001 0.000 0.280 194 N C -1.150 174.630 175.510 0.450 0.000 1.168 194 N CA -0.665 52.572 53.050 0.312 0.000 0.978 194 N CB 0.934 39.550 38.487 0.215 0.000 1.191 194 N HN 0.802 nan 8.380 nan 0.000 0.497 195 D N -0.410 120.223 120.400 0.388 0.000 2.569 195 D HA 0.122 4.762 4.640 -0.001 0.000 0.266 195 D C 0.453 176.903 176.300 0.250 0.000 1.164 195 D CA -0.495 53.732 54.000 0.380 0.000 1.071 195 D CB 0.199 41.281 40.800 0.469 0.000 1.183 195 D HN 0.578 nan 8.370 nan 0.000 0.613 196 N N -0.037 118.788 118.700 0.208 0.000 2.069 196 N HA -0.272 4.468 4.740 -0.001 0.000 0.196 196 N C 1.116 176.703 175.510 0.128 0.000 1.024 196 N CA 2.358 55.500 53.050 0.152 0.000 0.869 196 N CB -0.769 37.798 38.487 0.133 0.000 1.035 196 N HN 0.373 nan 8.380 nan 0.000 0.434 197 S N -1.767 114.014 115.700 0.134 0.000 2.552 197 S HA 0.395 4.864 4.470 -0.001 0.000 0.246 197 S C 0.288 174.937 174.600 0.082 0.000 1.019 197 S CA -0.542 57.717 58.200 0.098 0.000 1.045 197 S CB -0.090 63.163 63.200 0.088 0.000 0.784 197 S HN 0.178 nan 8.310 nan 0.000 0.453 198 M N -0.448 119.208 119.600 0.094 0.000 2.872 198 M HA -0.189 4.290 4.480 -0.001 0.000 0.200 198 M C -0.523 175.783 176.300 0.011 0.000 0.582 198 M CA 0.504 55.841 55.300 0.062 0.000 0.706 198 M CB -3.103 29.520 32.600 0.039 0.000 2.560 198 M HN 0.576 nan 8.290 nan 0.000 0.476 199 N N 0.981 119.692 118.700 0.017 0.000 2.530 199 N HA 0.359 5.099 4.740 -0.001 0.000 0.277 199 N C -0.061 175.269 175.510 -0.299 0.000 1.168 199 N CA -0.173 52.779 53.050 -0.164 0.000 0.979 199 N CB 0.849 39.253 38.487 -0.139 0.000 1.141 199 N HN 0.223 nan 8.380 nan 0.000 0.459 200 E N 1.251 121.122 120.200 -0.548 0.000 2.183 200 E HA 0.404 4.753 4.350 -0.001 0.000 0.271 200 E C -1.128 174.902 176.600 -0.951 0.000 0.919 200 E CA -0.431 55.654 56.400 -0.526 0.000 0.781 200 E CB 1.389 30.903 29.700 -0.310 0.000 1.140 200 E HN 0.326 nan 8.360 nan 0.000 0.402 201 F N 1.463 121.042 119.950 -0.618 0.000 2.577 201 F HA 0.444 4.971 4.527 -0.001 0.000 0.318 201 F C -0.118 175.151 175.800 -0.885 0.000 1.065 201 F CA -1.136 56.400 58.000 -0.775 0.000 0.929 201 F CB 1.183 39.612 39.000 -0.952 0.000 1.237 201 F HN 0.212 nan 8.300 nan 0.000 0.468 202 I N 1.687 122.005 120.570 -0.420 0.000 2.359 202 I HA 0.221 4.391 4.170 -0.001 0.000 0.294 202 I C -0.118 175.845 176.117 -0.256 0.000 0.987 202 I CA -0.734 60.338 61.300 -0.380 0.000 1.225 202 I CB 1.411 39.166 38.000 -0.408 0.000 1.366 202 I HN 0.613 nan 8.210 nan 0.000 0.466 203 Q N 4.797 124.396 119.800 -0.335 0.000 2.311 203 Q HA -0.002 4.338 4.340 -0.001 0.000 0.272 203 Q C -0.292 175.622 176.000 -0.144 0.000 1.012 203 Q CA 0.225 55.842 55.803 -0.310 0.000 0.891 203 Q CB 0.481 28.528 28.738 -1.151 0.000 1.201 203 Q HN 0.446 nan 8.270 nan 0.000 0.391 204 D N 5.096 125.492 120.400 -0.007 0.000 2.371 204 D HA 0.074 4.714 4.640 -0.001 0.000 0.256 204 D C -1.781 174.521 176.300 0.003 0.000 1.193 204 D CA -1.901 52.152 54.000 0.088 0.000 0.881 204 D CB 1.367 42.228 40.800 0.102 0.000 1.143 204 D HN 0.458 nan 8.370 nan 0.000 0.473 205 P HA -0.173 nan 4.420 nan 0.000 0.217 205 P C 0.909 178.274 177.300 0.109 0.000 1.151 205 P CA 1.702 64.838 63.100 0.060 0.000 0.849 205 P CB 0.204 31.870 31.700 -0.056 0.000 0.787 206 A N -1.199 121.644 122.820 0.039 0.000 1.969 206 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 206 A C 2.103 179.550 177.584 -0.229 0.000 1.169 206 A CA 1.227 53.219 52.037 -0.075 0.000 0.635 206 A CB -1.506 17.440 19.000 -0.089 0.000 0.810 206 A HN 0.160 nan 8.150 nan 0.000 0.445 207 L N -0.519 120.581 121.223 -0.205 0.000 2.072 207 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 207 L C 2.455 179.254 176.870 -0.118 0.000 1.079 207 L CA 2.560 57.261 54.840 -0.232 0.000 0.752 207 L CB -0.862 41.088 42.059 -0.183 0.000 0.906 207 L HN 0.333 nan 8.230 nan 0.000 0.436 208 T N -0.142 114.387 114.554 -0.042 0.000 2.720 208 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 208 T C 1.755 176.411 174.700 -0.073 0.000 1.037 208 T CA 1.782 63.896 62.100 0.023 0.000 1.144 208 T CB -0.370 68.585 68.868 0.145 0.000 0.864 208 T HN 0.269 nan 8.240 nan 0.000 0.444 209 L N 0.601 121.690 121.223 -0.224 0.000 2.093 209 L HA 0.148 4.487 4.340 -0.001 0.000 0.208 209 L C 2.243 178.908 176.870 -0.342 0.000 1.085 209 L CA 1.581 56.127 54.840 -0.489 0.000 0.755 209 L CB -0.646 40.968 42.059 -0.742 0.000 0.904 209 L HN 0.250 nan 8.230 nan 0.000 0.435 210 M N -1.486 117.936 119.600 -0.296 0.000 2.159 210 M HA -0.245 4.235 4.480 -0.001 0.000 0.263 210 M C 2.286 178.459 176.300 -0.211 0.000 1.063 210 M CA 1.926 57.054 55.300 -0.288 0.000 1.110 210 M CB -0.618 31.793 32.600 -0.316 0.000 1.374 210 M HN 0.483 nan 8.290 nan 0.000 0.411 211 H N 0.568 119.496 119.070 -0.236 0.000 2.267 211 H HA -0.172 4.384 4.556 -0.001 0.000 0.297 211 H C 1.934 177.100 175.328 -0.269 0.000 1.080 211 H CA 2.000 57.913 56.048 -0.224 0.000 1.278 211 H CB 0.215 29.914 29.762 -0.105 0.000 1.365 211 H HN 0.187 nan 8.280 nan 0.000 0.489 212 E N 0.620 120.887 120.200 0.111 0.000 2.160 212 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 212 E C 2.535 179.118 176.600 -0.028 0.000 0.991 212 E CA 0.891 57.360 56.400 0.114 0.000 0.810 212 E CB -0.277 29.456 29.700 0.054 0.000 0.742 212 E HN 0.591 nan 8.360 nan 0.000 0.466 213 L N 0.177 121.310 121.223 -0.150 0.000 2.141 213 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 213 L C 2.434 179.158 176.870 -0.243 0.000 1.094 213 L CA 0.612 55.344 54.840 -0.180 0.000 0.763 213 L CB -0.301 41.608 42.059 -0.251 0.000 0.908 213 L HN 0.095 nan 8.230 nan 0.000 0.437 214 I N -1.159 119.198 120.570 -0.355 0.000 2.315 214 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 214 I C 2.594 178.360 176.117 -0.586 0.000 1.117 214 I CA 0.837 61.826 61.300 -0.519 0.000 1.404 214 I CB -0.393 37.272 38.000 -0.559 0.000 1.071 214 I HN 0.292 nan 8.210 nan 0.000 0.419 215 H N 0.293 119.176 119.070 -0.312 0.000 2.353 215 H HA -0.085 4.471 4.556 -0.001 0.000 0.300 215 H C 2.592 177.889 175.328 -0.052 0.000 1.090 215 H CA 1.490 57.458 56.048 -0.134 0.000 1.327 215 H CB -0.326 29.444 29.762 0.013 0.000 1.383 215 H HN 0.234 nan 8.280 nan 0.000 0.508 216 S N 0.781 116.522 115.700 0.069 0.000 2.368 216 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 216 S C 2.296 176.938 174.600 0.069 0.000 1.030 216 S CA 0.958 59.201 58.200 0.071 0.000 0.999 216 S CB -0.417 62.809 63.200 0.042 0.000 0.844 216 S HN 0.178 nan 8.310 nan 0.000 0.459 217 L N 1.743 122.956 121.223 -0.016 0.000 2.042 217 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 217 L C 2.004 179.001 176.870 0.212 0.000 1.076 217 L CA 1.906 56.776 54.840 0.050 0.000 0.749 217 L CB -0.838 41.153 42.059 -0.114 0.000 0.893 217 L HN 0.421 nan 8.230 nan 0.000 0.432 218 H N -1.479 117.627 119.070 0.060 0.000 2.321 218 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 218 H C 2.052 177.465 175.328 0.142 0.000 1.087 218 H CA 0.657 56.743 56.048 0.063 0.000 1.319 218 H CB -0.314 29.492 29.762 0.073 0.000 1.379 218 H HN 0.534 nan 8.280 nan 0.000 0.501 219 G N 0.941 109.900 108.800 0.265 0.000 2.433 219 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 219 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 219 G C 1.647 176.663 174.900 0.193 0.000 1.186 219 G CA 0.761 45.975 45.100 0.191 0.000 0.779 219 G HN 0.215 nan 8.290 nan 0.000 0.543 220 L N -1.200 120.132 121.223 0.182 0.000 2.189 220 L HA -0.094 4.246 4.340 -0.001 0.000 0.214 220 L C 2.234 179.164 176.870 0.100 0.000 1.097 220 L CA 0.824 55.742 54.840 0.130 0.000 0.764 220 L CB -0.281 41.833 42.059 0.091 0.000 0.900 220 L HN 0.219 nan 8.230 nan 0.000 0.436 221 Y N -0.134 120.254 120.300 0.147 0.000 2.470 221 Y HA 0.201 4.750 4.550 -0.001 0.000 0.284 221 Y C 1.666 177.742 175.900 0.292 0.000 1.188 221 Y CA 0.223 58.439 58.100 0.194 0.000 1.269 221 Y CB 0.120 38.673 38.460 0.156 0.000 1.094 221 Y HN 0.213 nan 8.280 nan 0.000 0.518 222 G N 0.823 109.819 108.800 0.327 0.000 2.341 222 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.292 222 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.292 222 G C 0.666 175.682 174.900 0.194 0.000 1.021 222 G CA 0.452 45.704 45.100 0.253 0.000 0.905 222 G HN 0.567 nan 8.290 nan 0.000 0.508 223 A N -1.002 121.924 122.820 0.177 0.000 2.708 223 A HA 0.557 4.877 4.320 -0.001 0.000 0.293 223 A C 1.518 179.126 177.584 0.040 0.000 1.303 223 A CA 0.604 52.695 52.037 0.090 0.000 0.949 223 A CB 0.057 19.086 19.000 0.047 0.000 1.121 223 A HN 0.420 nan 8.150 nan 0.000 0.542 224 K N -0.661 119.755 120.400 0.026 0.000 2.358 224 K HA 0.105 4.425 4.320 -0.001 0.000 0.197 224 K C 1.929 178.486 176.600 -0.071 0.000 1.025 224 K CA 0.473 56.759 56.287 -0.001 0.000 1.104 224 K CB 0.391 32.905 32.500 0.022 0.000 0.855 224 K HN 0.461 nan 8.250 nan 0.000 0.531 225 G N 2.428 111.162 108.800 -0.109 0.000 2.545 225 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 225 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 225 G C 1.331 176.131 174.900 -0.166 0.000 1.218 225 G CA 0.727 45.731 45.100 -0.159 0.000 0.787 225 G HN 0.065 nan 8.290 nan 0.000 0.571 226 I N 2.002 122.457 120.570 -0.192 0.000 2.500 226 I HA -0.074 4.096 4.170 -0.001 0.000 0.252 226 I C 3.102 178.963 176.117 -0.427 0.000 1.142 226 I CA 1.852 62.926 61.300 -0.376 0.000 1.451 226 I CB -1.592 36.210 38.000 -0.330 0.000 1.093 226 I HN 0.381 nan 8.210 nan 0.000 0.430 227 T N -1.681 112.744 114.554 -0.214 0.000 2.951 227 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 227 T C 1.520 176.178 174.700 -0.070 0.000 1.073 227 T CA 1.447 63.471 62.100 -0.127 0.000 1.134 227 T CB -0.899 67.950 68.868 -0.032 0.000 0.884 227 T HN 0.414 nan 8.240 nan 0.000 0.479 228 T N -1.995 112.516 114.554 -0.071 0.000 3.206 228 T HA 0.411 4.760 4.350 -0.001 0.000 0.253 228 T C 1.236 175.920 174.700 -0.028 0.000 1.042 228 T CA -0.357 61.726 62.100 -0.029 0.000 0.931 228 T CB 0.200 69.054 68.868 -0.024 0.000 1.029 228 T HN 0.427 nan 8.240 nan 0.000 0.564 229 K N -0.223 120.135 120.400 -0.070 0.000 2.309 229 K HA 0.210 4.530 4.320 -0.001 0.000 0.210 229 K C -0.479 176.207 176.600 0.142 0.000 1.114 229 K CA -0.224 56.062 56.287 -0.001 0.000 0.912 229 K CB 0.474 32.937 32.500 -0.062 0.000 1.198 229 K HN 0.220 nan 8.250 nan 0.000 0.471 230 Y N 2.546 122.839 120.300 -0.011 0.000 2.537 230 Y HA 0.090 4.640 4.550 -0.001 0.000 0.339 230 Y C 0.863 176.737 175.900 -0.043 0.000 1.066 230 Y CA -0.592 57.489 58.100 -0.031 0.000 1.357 230 Y CB -0.032 38.401 38.460 -0.045 0.000 1.175 230 Y HN 0.202 nan 8.280 nan 0.000 0.525 231 T N 1.191 115.811 114.554 0.111 0.000 2.844 231 T HA 0.860 5.209 4.350 -0.001 0.000 0.274 231 T C -0.443 174.242 174.700 -0.026 0.000 0.991 231 T CA -0.778 61.346 62.100 0.041 0.000 0.983 231 T CB 1.633 70.534 68.868 0.055 0.000 1.310 231 T HN 0.236 nan 8.240 nan 0.000 0.596 232 I N 0.871 121.424 120.570 -0.028 0.000 2.969 232 I HA 0.634 4.803 4.170 -0.001 0.000 0.307 232 I C 0.127 176.253 176.117 0.016 0.000 1.149 232 I CA -0.599 60.670 61.300 -0.052 0.000 1.008 232 I CB 1.860 39.772 38.000 -0.147 0.000 1.232 232 I HN 1.179 nan 8.210 nan 0.000 0.435 246 T N 3.637 118.258 114.554 0.112 0.000 2.791 246 T HA 0.354 4.704 4.350 -0.001 0.000 0.288 246 T C 0.482 175.302 174.700 0.200 0.000 0.999 246 T CA -0.694 61.513 62.100 0.178 0.000 0.952 246 T CB 0.565 69.595 68.868 0.269 0.000 0.938 246 T HN 0.528 nan 8.240 nan 0.000 0.444 247 N N 2.442 121.239 118.700 0.161 0.000 2.283 247 N HA -0.021 4.719 4.740 -0.001 0.000 0.236 247 N C 1.636 177.268 175.510 0.203 0.000 1.252 247 N CA 0.053 53.183 53.050 0.135 0.000 0.856 247 N CB 0.684 39.233 38.487 0.104 0.000 1.099 247 N HN 0.712 nan 8.380 nan 0.000 0.444 248 I N -1.933 118.692 120.570 0.092 0.000 3.428 248 I HA -0.008 4.162 4.170 -0.001 0.000 0.286 248 I C 1.720 177.980 176.117 0.238 0.000 1.287 248 I CA 0.667 62.011 61.300 0.074 0.000 1.396 248 I CB -0.104 37.864 38.000 -0.054 0.000 1.062 248 I HN 0.360 nan 8.210 nan 0.000 0.471 249 E N 2.358 122.683 120.200 0.209 0.000 2.160 249 E HA -0.299 4.050 4.350 -0.001 0.000 0.195 249 E C 1.956 178.804 176.600 0.413 0.000 0.991 249 E CA 1.811 58.365 56.400 0.257 0.000 0.810 249 E CB -0.098 29.709 29.700 0.178 0.000 0.742 249 E HN 0.616 nan 8.360 nan 0.000 0.466 250 E N -0.682 119.779 120.200 0.435 0.000 2.047 250 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 250 E C 1.591 178.421 176.600 0.383 0.000 0.987 250 E CA 1.323 57.992 56.400 0.449 0.000 0.799 250 E CB -0.469 29.442 29.700 0.352 0.000 0.752 250 E HN 0.368 nan 8.360 nan 0.000 0.449 251 F N 0.108 120.171 119.950 0.188 0.000 2.234 251 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 251 F C 2.091 177.989 175.800 0.163 0.000 1.087 251 F CA 0.684 58.786 58.000 0.171 0.000 1.340 251 F CB -0.455 38.606 39.000 0.101 0.000 1.031 251 F HN 0.033 nan 8.300 nan 0.000 0.500 252 L N -1.050 120.373 121.223 0.335 0.000 2.156 252 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 252 L C 2.240 179.255 176.870 0.241 0.000 1.095 252 L CA 1.249 56.222 54.840 0.222 0.000 0.770 252 L CB -0.800 41.341 42.059 0.137 0.000 0.914 252 L HN 0.100 nan 8.230 nan 0.000 0.439 253 T N -0.867 113.818 114.554 0.219 0.000 2.937 253 T HA -0.119 4.231 4.350 -0.001 0.000 0.260 253 T C 1.534 176.165 174.700 -0.115 0.000 1.051 253 T CA 0.855 62.931 62.100 -0.041 0.000 1.141 253 T CB -0.160 68.472 68.868 -0.393 0.000 0.879 253 T HN 0.184 nan 8.240 nan 0.000 0.459 254 F N 1.684 121.602 119.950 -0.053 0.000 2.206 254 F HA 0.269 4.796 4.527 -0.001 0.000 0.298 254 F C 1.573 177.407 175.800 0.056 0.000 1.090 254 F CA 0.986 58.999 58.000 0.021 0.000 1.323 254 F CB -0.568 38.451 39.000 0.031 0.000 1.028 254 F HN 0.353 nan 8.300 nan 0.000 0.492 255 G N -0.012 108.815 108.800 0.045 0.000 2.553 255 G HA2 0.166 4.125 3.960 -0.001 0.000 0.242 255 G HA3 0.166 4.125 3.960 -0.001 0.000 0.242 255 G C 0.755 175.591 174.900 -0.106 0.000 1.277 255 G CA 0.044 45.127 45.100 -0.028 0.000 0.910 255 G HN 1.560 nan 8.290 nan 0.000 0.576 256 G N -2.363 106.222 108.800 -0.357 0.000 2.564 256 G HA2 0.093 4.052 3.960 -0.001 0.000 0.273 256 G HA3 0.093 4.052 3.960 -0.001 0.000 0.273 256 G C 1.665 176.351 174.900 -0.355 0.000 1.242 256 G CA 2.599 47.175 45.100 -0.873 0.000 0.951 256 G HN 2.675 nan 8.290 nan 0.000 0.564 257 T N -2.209 112.170 114.554 -0.292 0.000 3.007 257 T HA 0.042 4.392 4.350 -0.001 0.000 0.270 257 T C 1.580 176.290 174.700 0.017 0.000 1.107 257 T CA 1.919 63.959 62.100 -0.100 0.000 1.118 257 T CB -0.135 68.693 68.868 -0.066 0.000 0.889 257 T HN 0.443 nan 8.240 nan 0.000 0.506 258 D N 1.402 121.846 120.400 0.072 0.000 2.309 258 D HA 0.031 4.671 4.640 -0.001 0.000 0.212 258 D C 1.812 178.279 176.300 0.278 0.000 0.968 258 D CA 0.466 54.595 54.000 0.215 0.000 0.882 258 D CB -0.284 40.610 40.800 0.157 0.000 0.918 258 D HN 0.431 nan 8.370 nan 0.000 0.503 259 L N 0.464 121.772 121.223 0.142 0.000 2.291 259 L HA -0.070 4.270 4.340 -0.001 0.000 0.214 259 L C 1.816 178.728 176.870 0.071 0.000 1.120 259 L CA 0.476 55.380 54.840 0.107 0.000 0.799 259 L CB -0.278 41.811 42.059 0.050 0.000 0.925 259 L HN 0.004 nan 8.230 nan 0.000 0.446 260 N N 0.537 119.274 118.700 0.062 0.000 2.309 260 N HA -0.125 4.615 4.740 -0.001 0.000 0.182 260 N C 1.776 177.306 175.510 0.033 0.000 1.018 260 N CA 1.166 54.239 53.050 0.037 0.000 0.876 260 N CB -0.082 38.423 38.487 0.029 0.000 0.972 260 N HN 0.250 nan 8.380 nan 0.000 0.434 261 I N 1.170 121.775 120.570 0.058 0.000 2.264 261 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 261 I C 0.514 176.594 176.117 -0.062 0.000 1.111 261 I CA 0.499 61.795 61.300 -0.007 0.000 1.382 261 I CB -0.395 37.579 38.000 -0.044 0.000 1.060 261 I HN -0.028 nan 8.210 nan 0.000 0.418 262 I N 1.246 121.791 120.570 -0.042 0.000 2.598 262 I HA -0.007 4.163 4.170 -0.001 0.000 0.284 262 I C 1.081 177.186 176.117 -0.020 0.000 1.140 262 I CA 0.173 61.448 61.300 -0.042 0.000 1.420 262 I CB -0.078 37.910 38.000 -0.020 0.000 1.387 262 I HN 0.185 nan 8.210 nan 0.000 0.553 263 T N 1.561 116.103 114.554 -0.021 0.000 2.882 263 T HA 0.183 4.532 4.350 -0.001 0.000 0.287 263 T C 1.244 175.943 174.700 -0.001 0.000 1.014 263 T CA -0.637 61.453 62.100 -0.015 0.000 1.049 263 T CB 0.958 69.809 68.868 -0.029 0.000 1.001 263 T HN 0.525 nan 8.240 nan 0.000 0.525 264 S N 1.348 117.045 115.700 -0.005 0.000 2.419 264 S HA -0.070 4.400 4.470 -0.001 0.000 0.235 264 S C 2.331 176.935 174.600 0.006 0.000 1.019 264 S CA 0.933 59.131 58.200 -0.002 0.000 0.982 264 S CB -0.840 62.353 63.200 -0.011 0.000 0.789 264 S HN 0.893 nan 8.310 nan 0.000 0.490 265 A N 1.786 124.609 122.820 0.005 0.000 1.825 265 A HA -0.165 4.155 4.320 -0.001 0.000 0.214 265 A C 2.093 179.715 177.584 0.062 0.000 1.206 265 A CA 1.402 53.449 52.037 0.016 0.000 0.609 265 A CB -0.895 18.099 19.000 -0.010 0.000 0.851 265 A HN 0.484 nan 8.150 nan 0.000 0.445 266 Q N -0.066 119.784 119.800 0.082 0.000 2.118 266 Q HA -0.199 4.140 4.340 -0.001 0.000 0.211 266 Q C 2.441 178.524 176.000 0.140 0.000 0.998 266 Q CA 2.071 57.994 55.803 0.199 0.000 0.872 266 Q CB -0.347 28.505 28.738 0.191 0.000 0.925 266 Q HN 0.642 nan 8.270 nan 0.000 0.414 267 S N 0.563 116.310 115.700 0.079 0.000 2.382 267 S HA -0.126 4.343 4.470 -0.001 0.000 0.228 267 S C 1.577 176.240 174.600 0.105 0.000 1.027 267 S CA 0.908 59.155 58.200 0.077 0.000 0.991 267 S CB -0.219 63.011 63.200 0.050 0.000 0.823 267 S HN 0.353 nan 8.310 nan 0.000 0.469 268 N N 0.929 119.670 118.700 0.069 0.000 2.216 268 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 268 N C 0.982 176.556 175.510 0.106 0.000 1.017 268 N CA 0.986 54.069 53.050 0.054 0.000 0.861 268 N CB -0.193 38.301 38.487 0.013 0.000 0.986 268 N HN 0.282 nan 8.380 nan 0.000 0.428 269 D N 1.212 121.682 120.400 0.118 0.000 2.117 269 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 269 D C 2.083 178.438 176.300 0.093 0.000 0.987 269 D CA 0.455 54.528 54.000 0.122 0.000 0.829 269 D CB -0.169 40.756 40.800 0.208 0.000 0.961 269 D HN 0.209 nan 8.370 nan 0.000 0.460 270 I N 0.224 120.858 120.570 0.106 0.000 2.099 270 I HA -0.297 3.873 4.170 -0.001 0.000 0.239 270 I C 2.319 178.563 176.117 0.211 0.000 1.066 270 I CA 1.201 62.581 61.300 0.133 0.000 1.324 270 I CB -1.316 36.788 38.000 0.173 0.000 1.037 270 I HN 0.091 nan 8.210 nan 0.000 0.401 271 Y N 2.059 122.389 120.300 0.049 0.000 2.053 271 Y HA -0.330 4.220 4.550 -0.001 0.000 0.277 271 Y C 2.938 178.783 175.900 -0.092 0.000 1.159 271 Y CA 2.832 60.791 58.100 -0.234 0.000 1.125 271 Y CB -0.633 37.553 38.460 -0.458 0.000 0.969 271 Y HN 0.114 nan 8.280 nan 0.000 0.492 272 T N 0.923 115.569 114.554 0.154 0.000 2.665 272 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 272 T C 1.755 176.422 174.700 -0.054 0.000 1.035 272 T CA 1.711 63.845 62.100 0.057 0.000 1.151 272 T CB -0.453 68.457 68.868 0.070 0.000 0.862 272 T HN 0.441 nan 8.240 nan 0.000 0.438 273 N N 0.688 119.374 118.700 -0.023 0.000 2.120 273 N HA -0.042 4.697 4.740 -0.001 0.000 0.188 273 N C 1.847 177.300 175.510 -0.095 0.000 1.024 273 N CA 0.895 53.920 53.050 -0.041 0.000 0.852 273 N CB -0.299 38.180 38.487 -0.014 0.000 1.003 273 N HN 0.211 nan 8.380 nan 0.000 0.424 274 L N 1.139 122.298 121.223 -0.106 0.000 2.093 274 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 274 L C 2.159 178.797 176.870 -0.386 0.000 1.085 274 L CA 0.966 55.678 54.840 -0.215 0.000 0.755 274 L CB -0.631 41.374 42.059 -0.089 0.000 0.904 274 L HN 0.075 nan 8.230 nan 0.000 0.435 275 L N -0.349 120.610 121.223 -0.440 0.000 2.083 275 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 275 L C 2.426 179.046 176.870 -0.417 0.000 1.083 275 L CA 2.023 56.362 54.840 -0.835 0.000 0.752 275 L CB -0.912 40.526 42.059 -1.035 0.000 0.899 275 L HN 0.272 nan 8.230 nan 0.000 0.433 276 A N -1.172 121.493 122.820 -0.257 0.000 1.898 276 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 276 A C 2.053 179.572 177.584 -0.108 0.000 1.181 276 A CA 1.634 53.583 52.037 -0.145 0.000 0.620 276 A CB -0.747 18.199 19.000 -0.089 0.000 0.819 276 A HN 0.502 nan 8.150 nan 0.000 0.442 277 D N -1.456 118.877 120.400 -0.111 0.000 2.263 277 D HA -0.124 4.516 4.640 -0.001 0.000 0.208 277 D C 1.338 177.633 176.300 -0.007 0.000 0.971 277 D CA 1.088 55.039 54.000 -0.082 0.000 0.867 277 D CB -0.108 40.649 40.800 -0.071 0.000 0.929 277 D HN 0.532 nan 8.370 nan 0.000 0.492 278 Y N 0.947 121.125 120.300 -0.204 0.000 2.397 278 Y HA 0.075 4.625 4.550 -0.001 0.000 0.292 278 Y C 2.226 177.992 175.900 -0.223 0.000 1.115 278 Y CA 0.229 58.190 58.100 -0.233 0.000 1.208 278 Y CB -0.154 38.318 38.460 0.021 0.000 1.046 278 Y HN -0.077 nan 8.280 nan 0.000 0.552 279 K N 0.113 120.502 120.400 -0.018 0.000 2.103 279 K HA -0.165 4.155 4.320 -0.001 0.000 0.204 279 K C 2.076 178.636 176.600 -0.066 0.000 1.052 279 K CA 1.285 57.546 56.287 -0.044 0.000 0.945 279 K CB 0.029 32.491 32.500 -0.062 0.000 0.722 279 K HN -0.035 nan 8.250 nan 0.000 0.443 280 K N 2.032 122.378 120.400 -0.090 0.000 2.057 280 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 280 K C 1.651 178.164 176.600 -0.146 0.000 1.049 280 K CA 1.467 57.699 56.287 -0.091 0.000 0.931 280 K CB -0.336 32.114 32.500 -0.084 0.000 0.714 280 K HN 0.099 nan 8.250 nan 0.000 0.440 281 I N 0.574 120.964 120.570 -0.300 0.000 2.315 281 I HA -0.174 3.996 4.170 -0.001 0.000 0.248 281 I C 2.307 178.237 176.117 -0.311 0.000 1.117 281 I CA 0.933 61.950 61.300 -0.471 0.000 1.404 281 I CB -0.451 36.983 38.000 -0.943 0.000 1.071 281 I HN 0.287 nan 8.210 nan 0.000 0.419 282 A N 1.148 123.853 122.820 -0.192 0.000 1.883 282 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 282 A C 2.531 180.148 177.584 0.054 0.000 1.186 282 A CA 2.411 54.428 52.037 -0.033 0.000 0.624 282 A CB -0.893 18.130 19.000 0.038 0.000 0.822 282 A HN 0.521 nan 8.150 nan 0.000 0.444 283 S N -0.319 115.394 115.700 0.021 0.000 2.383 283 S HA -0.166 4.304 4.470 -0.001 0.000 0.227 283 S C 1.923 176.550 174.600 0.044 0.000 1.026 283 S CA 1.486 59.713 58.200 0.045 0.000 0.981 283 S CB -0.322 62.889 63.200 0.019 0.000 0.818 283 S HN 0.600 nan 8.310 nan 0.000 0.472 284 K N 0.630 121.029 120.400 -0.000 0.000 2.057 284 K HA -0.008 4.312 4.320 -0.001 0.000 0.207 284 K C 2.145 178.784 176.600 0.064 0.000 1.049 284 K CA 1.350 57.642 56.287 0.010 0.000 0.931 284 K CB -0.329 32.148 32.500 -0.037 0.000 0.714 284 K HN 0.377 nan 8.250 nan 0.000 0.440 285 L N 0.738 122.003 121.223 0.070 0.000 2.217 285 L HA -0.047 4.292 4.340 -0.001 0.000 0.211 285 L C 1.838 178.863 176.870 0.258 0.000 1.107 285 L CA 1.494 56.443 54.840 0.180 0.000 0.783 285 L CB -0.253 41.869 42.059 0.106 0.000 0.919 285 L HN 0.033 nan 8.230 nan 0.000 0.442 286 S N -0.426 115.452 115.700 0.297 0.000 2.419 286 S HA -0.141 4.328 4.470 -0.001 0.000 0.233 286 S C 1.696 176.384 174.600 0.146 0.000 1.016 286 S CA 1.204 59.582 58.200 0.297 0.000 0.974 286 S CB -0.213 63.104 63.200 0.195 0.000 0.786 286 S HN 0.498 nan 8.310 nan 0.000 0.492 287 K N 0.937 121.395 120.400 0.097 0.000 2.404 287 K HA 0.166 4.486 4.320 -0.001 0.000 0.194 287 K C -0.116 176.489 176.600 0.008 0.000 1.023 287 K CA -0.048 56.264 56.287 0.043 0.000 1.094 287 K CB 0.300 32.816 32.500 0.027 0.000 0.841 287 K HN 0.105 nan 8.250 nan 0.000 0.523 288 V N 2.984 122.895 119.914 -0.006 0.000 2.540 288 V HA -0.082 4.037 4.120 -0.001 0.000 0.297 288 V C 0.615 176.656 176.094 -0.088 0.000 1.024 288 V CA 0.019 62.240 62.300 -0.132 0.000 1.105 288 V CB 0.453 32.081 31.823 -0.324 0.000 0.938 288 V HN 0.323 nan 8.190 nan 0.000 0.482 289 Q N 4.111 123.852 119.800 -0.099 0.000 2.379 289 Q HA -0.047 4.293 4.340 -0.001 0.000 0.320 289 Q C 0.638 176.626 176.000 -0.020 0.000 1.153 289 Q CA 1.234 57.009 55.803 -0.047 0.000 0.993 289 Q CB 0.785 29.497 28.738 -0.043 0.000 1.265 289 Q HN 0.749 nan 8.270 nan 0.000 0.423 290 V N -0.379 119.539 119.914 0.006 0.000 3.528 290 V HA 0.153 4.273 4.120 -0.001 0.000 0.294 290 V C 1.299 177.410 176.094 0.029 0.000 1.404 290 V CA 0.785 63.101 62.300 0.026 0.000 1.065 290 V CB -0.160 31.680 31.823 0.028 0.000 0.904 290 V HN 0.769 nan 8.190 nan 0.000 0.435 291 S N 0.767 116.480 115.700 0.022 0.000 2.383 291 S HA -0.125 4.345 4.470 -0.001 0.000 0.229 291 S C 1.121 175.742 174.600 0.035 0.000 1.030 291 S CA 1.544 59.759 58.200 0.025 0.000 1.002 291 S CB -0.699 62.512 63.200 0.019 0.000 0.829 291 S HN 0.650 nan 8.310 nan 0.000 0.467 292 N N 2.350 121.077 118.700 0.045 0.000 2.469 292 N HA 0.338 5.078 4.740 -0.001 0.000 0.253 292 N C -2.014 173.543 175.510 0.077 0.000 0.970 292 N CA -2.179 50.908 53.050 0.060 0.000 0.940 292 N CB 1.939 40.468 38.487 0.071 0.000 1.128 292 N HN 0.108 nan 8.380 nan 0.000 0.503 293 P HA -0.023 nan 4.420 nan 0.000 0.225 293 P C 1.281 178.636 177.300 0.092 0.000 1.156 293 P CA 0.517 63.664 63.100 0.078 0.000 0.787 293 P CB 0.624 32.359 31.700 0.058 0.000 0.802 294 L N 0.030 121.307 121.223 0.091 0.000 2.456 294 L HA -0.011 4.329 4.340 -0.001 0.000 0.224 294 L C 2.234 179.186 176.870 0.137 0.000 1.148 294 L CA 0.713 55.610 54.840 0.095 0.000 0.825 294 L CB -0.611 41.497 42.059 0.081 0.000 0.937 294 L HN 0.046 nan 8.230 nan 0.000 0.450 295 L N -3.602 117.732 121.223 0.185 0.000 2.629 295 L HA 0.124 4.464 4.340 -0.001 0.000 0.230 295 L C 1.274 178.338 176.870 0.323 0.000 1.151 295 L CA 0.330 55.347 54.840 0.295 0.000 0.924 295 L CB -0.451 41.840 42.059 0.387 0.000 1.137 295 L HN 0.180 nan 8.230 nan 0.000 0.457 296 N N 1.235 120.063 118.700 0.214 0.000 2.188 296 N HA -0.054 4.686 4.740 -0.001 0.000 0.184 296 N C -0.992 174.613 175.510 0.158 0.000 1.018 296 N CA 0.990 54.159 53.050 0.199 0.000 0.858 296 N CB -0.428 38.144 38.487 0.141 0.000 0.989 296 N HN 0.349 nan 8.380 nan 0.000 0.426 297 P HA -0.137 nan 4.420 nan 0.000 0.218 297 P C 0.653 177.890 177.300 -0.105 0.000 1.149 297 P CA 0.986 64.072 63.100 -0.023 0.000 0.817 297 P CB 0.026 31.683 31.700 -0.072 0.000 0.785 298 Y N 0.534 120.791 120.300 -0.072 0.000 2.293 298 Y HA -0.116 4.433 4.550 -0.000 0.000 0.291 298 Y C 2.055 177.837 175.900 -0.197 0.000 1.137 298 Y CA 1.346 59.284 58.100 -0.269 0.000 1.202 298 Y CB -0.475 37.773 38.460 -0.353 0.000 0.990 298 Y HN -0.114 nan 8.280 nan 0.000 0.537 299 K N -0.252 120.347 120.400 0.332 0.000 2.026 299 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 299 K C 1.611 178.324 176.600 0.188 0.000 1.048 299 K CA 1.560 58.094 56.287 0.411 0.000 0.929 299 K CB -0.234 32.522 32.500 0.427 0.000 0.713 299 K HN 0.264 nan 8.250 nan 0.000 0.439 300 D N 0.819 121.286 120.400 0.112 0.000 2.149 300 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 300 D C 1.999 178.282 176.300 -0.029 0.000 0.990 300 D CA 0.985 55.022 54.000 0.062 0.000 0.839 300 D CB -0.339 40.481 40.800 0.033 0.000 0.948 300 D HN -0.049 nan 8.370 nan 0.000 0.460 301 V N 0.733 120.537 119.914 -0.183 0.000 2.332 301 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 301 V C 2.088 178.033 176.094 -0.247 0.000 1.055 301 V CA 1.403 63.503 62.300 -0.333 0.000 1.038 301 V CB -0.517 30.912 31.823 -0.657 0.000 0.651 301 V HN 0.068 nan 8.190 nan 0.000 0.450 302 F N -0.008 119.993 119.950 0.084 0.000 2.512 302 F HA 0.047 4.574 4.527 -0.000 0.000 0.296 302 F C 2.342 178.219 175.800 0.129 0.000 1.110 302 F CA 0.896 58.990 58.000 0.158 0.000 1.446 302 F CB -0.523 38.697 39.000 0.367 0.000 1.092 302 F HN 0.216 nan 8.300 nan 0.000 0.554 303 E N 0.543 120.850 120.200 0.178 0.000 2.106 303 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 303 E C 2.269 178.952 176.600 0.139 0.000 0.984 303 E CA 1.049 57.511 56.400 0.103 0.000 0.806 303 E CB -0.015 29.749 29.700 0.107 0.000 0.750 303 E HN 0.292 nan 8.360 nan 0.000 0.458 304 A N 1.485 124.360 122.820 0.091 0.000 1.874 304 A HA -0.108 4.212 4.320 -0.001 0.000 0.214 304 A C 2.100 179.714 177.584 0.050 0.000 1.189 304 A CA 1.306 53.384 52.037 0.068 0.000 0.615 304 A CB -0.393 18.622 19.000 0.025 0.000 0.830 304 A HN 0.186 nan 8.150 nan 0.000 0.443 305 K N -1.199 119.183 120.400 -0.029 0.000 2.063 305 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 305 K C 1.063 177.544 176.600 -0.200 0.000 1.048 305 K CA 1.899 58.073 56.287 -0.189 0.000 0.928 305 K CB -0.326 31.893 32.500 -0.468 0.000 0.713 305 K HN 0.590 nan 8.250 nan 0.000 0.442 306 Y N 0.020 120.346 120.300 0.042 0.000 2.493 306 Y HA 0.231 4.781 4.550 -0.000 0.000 0.275 306 Y C 0.845 176.816 175.900 0.119 0.000 1.183 306 Y CA 0.002 58.068 58.100 -0.056 0.000 1.258 306 Y CB 0.744 39.036 38.460 -0.280 0.000 1.108 306 Y HN 0.304 nan 8.280 nan 0.000 0.521 307 G N 1.746 110.698 108.800 0.253 0.000 2.359 307 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.298 307 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.298 307 G C -0.394 174.656 174.900 0.251 0.000 1.030 307 G CA -0.001 45.248 45.100 0.248 0.000 1.149 307 G HN 0.334 nan 8.290 nan 0.000 0.512 308 L N -0.278 121.082 121.223 0.229 0.000 2.344 308 L HA 0.661 5.000 4.340 -0.001 0.000 0.272 308 L C -0.011 177.007 176.870 0.246 0.000 1.035 308 L CA -1.199 53.784 54.840 0.237 0.000 0.807 308 L CB 1.323 43.523 42.059 0.236 0.000 1.237 308 L HN 0.031 nan 8.230 nan 0.000 0.442 309 D N 0.873 121.416 120.400 0.238 0.000 2.340 309 D HA 0.370 5.009 4.640 -0.001 0.000 0.243 309 D C -0.805 175.622 176.300 0.211 0.000 0.988 309 D CA -0.429 53.688 54.000 0.194 0.000 0.959 309 D CB 2.559 43.438 40.800 0.131 0.000 1.226 309 D HN 0.296 nan 8.370 nan 0.000 0.509 310 K N 1.645 122.113 120.400 0.114 0.000 2.535 310 K HA 0.226 4.546 4.320 -0.001 0.000 0.253 310 K C -1.033 175.537 176.600 -0.051 0.000 0.953 310 K CA -0.681 55.576 56.287 -0.049 0.000 0.863 310 K CB 0.975 33.404 32.500 -0.118 0.000 1.111 310 K HN 0.412 nan 8.250 nan 0.000 0.431 311 D N 2.707 123.069 120.400 -0.063 0.000 2.377 311 D HA 0.110 4.750 4.640 -0.001 0.000 0.245 311 D C 1.155 177.425 176.300 -0.050 0.000 1.196 311 D CA -0.246 53.733 54.000 -0.035 0.000 0.962 311 D CB 0.872 41.660 40.800 -0.021 0.000 1.127 311 D HN 0.381 nan 8.370 nan 0.000 0.471 312 A N 0.397 123.201 122.820 -0.026 0.000 2.032 312 A HA -0.178 4.141 4.320 -0.001 0.000 0.221 312 A C 1.959 179.523 177.584 -0.032 0.000 1.165 312 A CA 1.643 53.666 52.037 -0.023 0.000 0.645 312 A CB -0.819 18.175 19.000 -0.010 0.000 0.807 312 A HN 0.470 nan 8.150 nan 0.000 0.453 313 S N -1.676 114.000 115.700 -0.040 0.000 2.605 313 S HA 0.378 4.847 4.470 -0.001 0.000 0.217 313 S C 1.292 175.852 174.600 -0.067 0.000 0.958 313 S CA 0.674 58.850 58.200 -0.041 0.000 0.919 313 S CB 0.012 63.194 63.200 -0.029 0.000 0.780 313 S HN 1.636 nan 8.310 nan 0.000 0.507 314 G N 1.701 110.436 108.800 -0.109 0.000 2.147 314 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 314 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 314 G C -0.095 174.634 174.900 -0.284 0.000 1.005 314 G CA -0.285 44.706 45.100 -0.183 0.000 0.713 314 G HN 0.421 nan 8.290 nan 0.000 0.515 315 I N 0.250 120.685 120.570 -0.226 0.000 2.437 315 I HA 0.505 4.675 4.170 -0.001 0.000 0.298 315 I C 0.286 176.280 176.117 -0.205 0.000 0.984 315 I CA -1.658 59.538 61.300 -0.173 0.000 1.214 315 I CB 0.951 38.922 38.000 -0.047 0.000 1.365 315 I HN 0.033 nan 8.210 nan 0.000 0.469 316 Y N 3.170 123.506 120.300 0.059 0.000 2.352 316 Y HA 0.510 5.060 4.550 -0.001 0.000 0.326 316 Y C 0.690 176.621 175.900 0.052 0.000 1.166 316 Y CA -0.418 57.724 58.100 0.071 0.000 1.182 316 Y CB 1.608 40.126 38.460 0.096 0.000 1.216 316 Y HN 0.584 nan 8.280 nan 0.000 0.474 317 S N -0.203 115.630 115.700 0.222 0.000 2.541 317 S HA 0.601 5.070 4.470 -0.001 0.000 0.271 317 S C -1.340 173.344 174.600 0.140 0.000 1.133 317 S CA -1.090 57.190 58.200 0.135 0.000 0.876 317 S CB 0.939 64.190 63.200 0.085 0.000 1.105 317 S HN 0.366 nan 8.310 nan 0.000 0.470 318 V N 3.216 123.192 119.914 0.104 0.000 2.599 318 V HA 0.187 4.307 4.120 -0.001 0.000 0.300 318 V C 0.622 176.790 176.094 0.123 0.000 1.034 318 V CA -0.186 62.190 62.300 0.126 0.000 1.115 318 V CB 0.289 32.150 31.823 0.063 0.000 0.934 318 V HN 0.946 nan 8.190 nan 0.000 0.485 319 N N 5.353 124.157 118.700 0.173 0.000 2.457 319 N HA 0.162 4.901 4.740 -0.001 0.000 0.250 319 N C 0.830 176.459 175.510 0.198 0.000 0.982 319 N CA -0.590 52.554 53.050 0.157 0.000 0.941 319 N CB 1.221 39.803 38.487 0.158 0.000 1.120 319 N HN 0.481 nan 8.380 nan 0.000 0.505 320 I N 2.785 123.449 120.570 0.157 0.000 2.399 320 I HA -0.278 3.891 4.170 -0.001 0.000 0.254 320 I C 1.719 177.988 176.117 0.254 0.000 1.146 320 I CA 0.727 62.150 61.300 0.205 0.000 1.412 320 I CB -0.904 37.175 38.000 0.132 0.000 1.076 320 I HN 0.565 nan 8.210 nan 0.000 0.432 321 N N 1.700 120.511 118.700 0.185 0.000 2.028 321 N HA -0.187 4.552 4.740 -0.001 0.000 0.194 321 N C 1.788 177.409 175.510 0.184 0.000 1.050 321 N CA 1.366 54.512 53.050 0.161 0.000 0.848 321 N CB -0.391 38.167 38.487 0.119 0.000 1.038 321 N HN 0.411 nan 8.380 nan 0.000 0.423 322 K N 0.325 120.837 120.400 0.187 0.000 2.074 322 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 322 K C 2.027 178.765 176.600 0.229 0.000 1.048 322 K CA 1.024 57.422 56.287 0.185 0.000 0.926 322 K CB -0.371 32.242 32.500 0.188 0.000 0.713 322 K HN 0.091 nan 8.250 nan 0.000 0.444 323 F N 2.897 122.945 119.950 0.163 0.000 2.046 323 F HA -0.273 4.253 4.527 -0.000 0.000 0.297 323 F C 1.810 177.722 175.800 0.187 0.000 1.123 323 F CA 1.614 59.725 58.000 0.186 0.000 1.199 323 F CB -0.351 38.732 39.000 0.137 0.000 0.972 323 F HN 0.039 nan 8.300 nan 0.000 0.474 324 N N 0.813 119.664 118.700 0.252 0.000 2.137 324 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 324 N C 1.417 176.983 175.510 0.094 0.000 1.017 324 N CA 1.745 54.914 53.050 0.199 0.000 0.859 324 N CB -0.773 37.865 38.487 0.252 0.000 1.002 324 N HN 0.402 nan 8.380 nan 0.000 0.428 325 D N 0.670 121.114 120.400 0.074 0.000 2.144 325 D HA -0.032 4.608 4.640 -0.001 0.000 0.199 325 D C 2.118 178.405 176.300 -0.022 0.000 0.984 325 D CA 0.437 54.460 54.000 0.038 0.000 0.834 325 D CB -0.172 40.660 40.800 0.053 0.000 0.955 325 D HN 0.333 nan 8.370 nan 0.000 0.465 326 I N -0.224 120.306 120.570 -0.067 0.000 2.233 326 I HA -0.217 3.953 4.170 -0.001 0.000 0.243 326 I C 2.164 178.142 176.117 -0.233 0.000 1.093 326 I CA 0.526 61.734 61.300 -0.152 0.000 1.380 326 I CB -0.197 37.746 38.000 -0.094 0.000 1.067 326 I HN -0.112 nan 8.210 nan 0.000 0.413 327 F N 2.076 121.767 119.950 -0.430 0.000 2.069 327 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 327 F C 2.646 178.393 175.800 -0.089 0.000 1.113 327 F CA 2.021 59.846 58.000 -0.291 0.000 1.214 327 F CB -0.295 38.550 39.000 -0.257 0.000 0.978 327 F HN -0.126 nan 8.300 nan 0.000 0.474 328 K N 0.424 120.889 120.400 0.107 0.000 2.152 328 K HA -0.276 4.044 4.320 -0.001 0.000 0.206 328 K C 2.275 178.808 176.600 -0.112 0.000 1.048 328 K CA 1.805 58.117 56.287 0.042 0.000 0.933 328 K CB -0.257 32.276 32.500 0.055 0.000 0.721 328 K HN 0.301 nan 8.250 nan 0.000 0.447 329 K N 0.587 120.887 120.400 -0.166 0.000 2.116 329 K HA -0.038 4.282 4.320 -0.001 0.000 0.203 329 K C 2.112 178.561 176.600 -0.252 0.000 1.052 329 K CA 0.680 56.835 56.287 -0.221 0.000 0.952 329 K CB 0.021 32.434 32.500 -0.144 0.000 0.729 329 K HN 0.146 nan 8.250 nan 0.000 0.446 330 L N 0.092 121.087 121.223 -0.380 0.000 2.131 330 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 330 L C 1.201 177.734 176.870 -0.561 0.000 1.092 330 L CA 1.148 55.664 54.840 -0.540 0.000 0.759 330 L CB -0.101 41.365 42.059 -0.988 0.000 0.903 330 L HN 0.245 nan 8.230 nan 0.000 0.435 331 Y N -2.769 117.430 120.300 -0.168 0.000 2.531 331 Y HA 0.170 4.719 4.550 -0.001 0.000 0.249 331 Y C 2.177 178.005 175.900 -0.121 0.000 1.168 331 Y CA -0.228 57.807 58.100 -0.107 0.000 1.226 331 Y CB 0.205 38.514 38.460 -0.251 0.000 1.177 331 Y HN -0.073 nan 8.280 nan 0.000 0.527 332 S N -0.134 115.465 115.700 -0.167 0.000 2.562 332 S HA 0.090 4.560 4.470 -0.001 0.000 0.221 332 S C -0.175 174.206 174.600 -0.365 0.000 0.975 332 S CA 0.262 58.293 58.200 -0.283 0.000 0.918 332 S CB -0.319 62.623 63.200 -0.430 0.000 0.772 332 S HN 0.122 nan 8.310 nan 0.000 0.531 333 F N 2.493 122.415 119.950 -0.047 0.000 2.385 333 F HA 0.439 4.966 4.527 -0.001 0.000 0.360 333 F C 0.746 176.493 175.800 -0.089 0.000 1.122 333 F CA -0.793 57.157 58.000 -0.084 0.000 1.090 333 F CB 1.067 39.980 39.000 -0.144 0.000 1.150 333 F HN -0.134 nan 8.300 nan 0.000 0.472 334 T N -1.204 113.397 114.554 0.077 0.000 2.916 334 T HA 0.278 4.628 4.350 -0.001 0.000 0.305 334 T C 0.618 175.259 174.700 -0.098 0.000 1.119 334 T CA -0.826 61.255 62.100 -0.032 0.000 1.008 334 T CB 1.849 70.709 68.868 -0.014 0.000 1.129 334 T HN 0.630 nan 8.240 nan 0.000 0.480 335 E N 0.616 120.691 120.200 -0.208 0.000 2.085 335 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 335 E C 1.255 177.690 176.600 -0.276 0.000 0.994 335 E CA 1.275 57.541 56.400 -0.223 0.000 0.801 335 E CB -0.160 29.437 29.700 -0.172 0.000 0.743 335 E HN 0.664 nan 8.360 nan 0.000 0.453 336 F N 1.934 121.548 119.950 -0.561 0.000 2.075 336 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 336 F C 1.917 177.591 175.800 -0.209 0.000 1.113 336 F CA 2.011 59.742 58.000 -0.449 0.000 1.218 336 F CB -0.138 38.567 39.000 -0.492 0.000 0.984 336 F HN 0.033 nan 8.300 nan 0.000 0.472 337 D N 0.359 120.766 120.400 0.011 0.000 2.178 337 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 337 D C 2.449 178.721 176.300 -0.047 0.000 0.980 337 D CA 1.246 55.237 54.000 -0.014 0.000 0.842 337 D CB -0.418 40.407 40.800 0.042 0.000 0.948 337 D HN 0.350 nan 8.370 nan 0.000 0.472 338 L N 0.751 121.960 121.223 -0.025 0.000 2.109 338 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 338 L C 2.605 179.516 176.870 0.069 0.000 1.086 338 L CA 0.802 55.687 54.840 0.076 0.000 0.760 338 L CB -0.387 41.703 42.059 0.051 0.000 0.910 338 L HN -0.035 nan 8.230 nan 0.000 0.437 339 A N -0.267 122.478 122.820 -0.125 0.000 1.940 339 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 339 A C 2.357 179.869 177.584 -0.121 0.000 1.176 339 A CA 2.372 54.309 52.037 -0.167 0.000 0.631 339 A CB -0.884 17.910 19.000 -0.344 0.000 0.814 339 A HN 0.366 nan 8.150 nan 0.000 0.446 340 T N 0.052 114.487 114.554 -0.198 0.000 2.684 340 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 340 T C 1.893 176.583 174.700 -0.017 0.000 1.036 340 T CA 1.911 63.935 62.100 -0.127 0.000 1.148 340 T CB -0.231 68.547 68.868 -0.149 0.000 0.863 340 T HN 0.589 nan 8.240 nan 0.000 0.436 341 K N -0.064 120.342 120.400 0.009 0.000 2.211 341 K HA 0.048 4.367 4.320 -0.001 0.000 0.203 341 K C 1.494 178.051 176.600 -0.071 0.000 1.050 341 K CA 0.952 57.227 56.287 -0.021 0.000 0.945 341 K CB -0.131 32.359 32.500 -0.018 0.000 0.732 341 K HN 0.321 nan 8.250 nan 0.000 0.451 342 F N 1.266 121.185 119.950 -0.052 0.000 2.727 342 F HA 0.077 4.604 4.527 -0.001 0.000 0.302 342 F C -0.134 175.666 175.800 0.000 0.000 1.097 342 F CA -0.012 57.965 58.000 -0.038 0.000 1.330 342 F CB 0.128 39.095 39.000 -0.055 0.000 1.084 342 F HN -0.054 nan 8.300 nan 0.000 0.578 343 Q N 0.498 120.399 119.800 0.168 0.000 2.453 343 Q HA -0.168 4.171 4.340 -0.001 0.000 0.330 343 Q C -1.089 175.129 176.000 0.363 0.000 1.417 343 Q CA -0.003 55.961 55.803 0.268 0.000 0.902 343 Q CB -1.707 27.136 28.738 0.176 0.000 1.154 343 Q HN 0.130 nan 8.270 nan 0.000 0.395 344 V N 0.581 120.538 119.914 0.071 0.000 2.735 344 V HA 0.443 4.562 4.120 -0.001 0.000 0.310 344 V C -0.026 175.621 176.094 -0.746 0.000 1.061 344 V CA -0.980 61.215 62.300 -0.175 0.000 0.913 344 V CB 2.228 34.012 31.823 -0.065 0.000 1.005 344 V HN 0.211 nan 8.190 nan 0.000 0.428 345 K N 3.222 122.990 120.400 -1.053 0.000 2.298 345 K HA 0.587 4.907 4.320 -0.001 0.000 0.280 345 K C -0.497 175.893 176.600 -0.349 0.000 1.032 345 K CA 0.007 55.636 56.287 -1.097 0.000 0.958 345 K CB 0.597 32.421 32.500 -1.127 0.000 0.978 345 K HN 1.001 nan 8.250 nan 0.000 0.472 346 C N 3.373 122.509 119.300 -0.272 0.000 3.241 346 C HA 0.707 5.167 4.460 -0.001 0.000 0.312 346 C C -0.310 174.506 174.990 -0.291 0.000 1.350 346 C CA -1.275 57.597 59.018 -0.242 0.000 1.415 346 C CB 1.129 28.722 27.740 -0.244 0.000 1.770 346 C HN 1.051 nan 8.230 nan 0.000 0.466 347 R N 1.312 121.390 120.500 -0.702 0.000 2.822 347 R HA 0.285 4.625 4.340 -0.001 0.000 0.277 347 R C 0.357 176.788 176.300 0.217 0.000 1.102 347 R CA -0.071 55.806 56.100 -0.370 0.000 1.207 347 R CB 0.277 30.245 30.300 -0.553 0.000 1.139 347 R HN 0.843 nan 8.270 nan 0.000 0.557 348 Q N -0.468 119.446 119.800 0.190 0.000 2.402 348 Q HA 0.051 4.391 4.340 -0.001 0.000 0.206 348 Q C -0.181 175.915 176.000 0.159 0.000 0.919 348 Q CA 0.962 56.910 55.803 0.242 0.000 0.923 348 Q CB 0.743 29.572 28.738 0.151 0.000 1.048 348 Q HN 0.721 nan 8.270 nan 0.000 0.515 349 T N -2.439 112.050 114.554 -0.107 0.000 2.923 349 T HA 0.614 4.964 4.350 -0.001 0.000 0.311 349 T C -0.420 173.690 174.700 -0.983 0.000 1.183 349 T CA -0.148 61.660 62.100 -0.486 0.000 1.020 349 T CB 1.327 70.049 68.868 -0.243 0.000 1.165 349 T HN -0.042 nan 8.240 nan 0.000 0.482 350 A N 3.827 125.788 122.820 -1.432 0.000 2.238 350 A HA 0.346 4.666 4.320 -0.001 0.000 0.208 350 A C 0.683 177.993 177.584 -0.457 0.000 1.177 350 A CA 0.209 51.622 52.037 -1.040 0.000 0.804 350 A CB -0.401 18.102 19.000 -0.830 0.000 0.823 350 A HN 0.665 nan 8.150 nan 0.000 0.482 351 I N 0.213 120.552 120.570 -0.386 0.000 2.353 351 I HA 0.622 4.792 4.170 -0.001 0.000 0.293 351 I C 0.711 176.716 176.117 -0.188 0.000 0.992 351 I CA 0.090 61.252 61.300 -0.230 0.000 1.268 351 I CB 0.023 37.913 38.000 -0.184 0.000 1.387 351 I HN 0.262 nan 8.210 nan 0.000 0.478 352 G N 5.371 114.009 108.800 -0.271 0.000 2.361 352 G HA2 0.221 4.181 3.960 -0.001 0.000 0.305 352 G HA3 0.221 4.181 3.960 -0.001 0.000 0.305 352 G C -1.709 172.739 174.900 -0.754 0.000 1.367 352 G CA -0.857 43.942 45.100 -0.501 0.000 0.951 352 G HN 0.590 nan 8.290 nan 0.000 0.615 353 Q N -0.479 118.882 119.800 -0.731 0.000 2.322 353 Q HA 0.760 5.099 4.340 -0.001 0.000 0.265 353 Q C -1.669 173.948 176.000 -0.639 0.000 0.985 353 Q CA -0.673 54.823 55.803 -0.512 0.000 0.849 353 Q CB 1.184 29.791 28.738 -0.218 0.000 1.274 353 Q HN 0.556 nan 8.270 nan 0.000 0.449 354 Y N 1.426 121.733 120.300 0.011 0.000 2.462 354 Y HA 0.408 4.958 4.550 -0.000 0.000 0.346 354 Y C -0.257 175.671 175.900 0.046 0.000 0.976 354 Y CA -1.105 57.011 58.100 0.026 0.000 1.044 354 Y CB 1.676 40.103 38.460 -0.054 0.000 1.230 354 Y HN 0.500 nan 8.280 nan 0.000 0.455 355 K N 1.968 122.464 120.400 0.160 0.000 2.298 355 K HA 0.286 4.605 4.320 -0.001 0.000 0.280 355 K C -1.466 175.006 176.600 -0.212 0.000 1.032 355 K CA -0.228 56.047 56.287 -0.020 0.000 0.958 355 K CB 0.449 32.889 32.500 -0.100 0.000 0.978 355 K HN 0.652 nan 8.250 nan 0.000 0.472 356 Y N 2.683 122.685 120.300 -0.496 0.000 2.376 356 Y HA 0.395 4.945 4.550 -0.001 0.000 0.325 356 Y C -0.393 174.974 175.900 -0.887 0.000 1.199 356 Y CA -0.216 57.481 58.100 -0.672 0.000 1.206 356 Y CB 0.966 38.582 38.460 -1.408 0.000 1.229 356 Y HN 0.409 nan 8.280 nan 0.000 0.480 357 F N 0.655 120.498 119.950 -0.179 0.000 2.599 357 F HA 0.385 4.912 4.527 -0.000 0.000 0.311 357 F C -0.297 175.478 175.800 -0.042 0.000 1.076 357 F CA -1.476 56.468 58.000 -0.095 0.000 0.937 357 F CB 1.805 40.726 39.000 -0.132 0.000 1.282 357 F HN 0.159 nan 8.300 nan 0.000 0.460 358 K N 2.887 123.384 120.400 0.162 0.000 2.276 358 K HA 0.492 4.812 4.320 -0.001 0.000 0.283 358 K C -1.052 175.452 176.600 -0.159 0.000 1.044 358 K CA -0.305 55.886 56.287 -0.161 0.000 0.944 358 K CB 0.610 33.044 32.500 -0.110 0.000 1.012 358 K HN 0.642 nan 8.250 nan 0.000 0.472 359 L N 3.063 124.126 121.223 -0.267 0.000 2.305 359 L HA 0.156 4.496 4.340 -0.001 0.000 0.281 359 L C 0.385 177.183 176.870 -0.120 0.000 1.085 359 L CA -0.502 54.245 54.840 -0.155 0.000 0.813 359 L CB 1.565 43.545 42.059 -0.133 0.000 1.157 359 L HN 0.663 nan 8.230 nan 0.000 0.436 360 S N 2.203 117.864 115.700 -0.065 0.000 2.552 360 S HA -0.071 4.399 4.470 -0.001 0.000 0.289 360 S C 0.440 175.032 174.600 -0.014 0.000 1.304 360 S CA -0.317 57.864 58.200 -0.032 0.000 1.063 360 S CB 0.015 63.208 63.200 -0.012 0.000 0.848 360 S HN 0.651 nan 8.310 nan 0.000 0.499 361 N N 2.337 121.029 118.700 -0.014 0.000 1.801 361 N HA -0.155 4.585 4.740 -0.001 0.000 0.315 361 N C 0.596 176.109 175.510 0.005 0.000 1.326 361 N CA 0.391 53.438 53.050 -0.005 0.000 0.840 361 N CB -0.225 38.268 38.487 0.011 0.000 1.126 361 N HN 0.612 nan 8.380 nan 0.000 0.499 362 L N 3.191 124.395 121.223 -0.031 0.000 2.465 362 L HA -0.095 4.245 4.340 -0.001 0.000 0.224 362 L C 1.601 178.500 176.870 0.047 0.000 1.145 362 L CA 0.560 55.374 54.840 -0.043 0.000 0.834 362 L CB -0.148 41.813 42.059 -0.162 0.000 0.944 362 L HN 0.630 nan 8.230 nan 0.000 0.451 363 L N -0.547 120.695 121.223 0.030 0.000 2.599 363 L HA 0.020 4.360 4.340 -0.001 0.000 0.230 363 L C 0.848 177.741 176.870 0.038 0.000 1.141 363 L CA -0.042 54.819 54.840 0.036 0.000 0.877 363 L CB -0.388 41.684 42.059 0.022 0.000 1.009 363 L HN 0.233 nan 8.230 nan 0.000 0.447 364 N N 0.870 119.599 118.700 0.048 0.000 2.437 364 N HA -0.010 4.730 4.740 -0.001 0.000 0.243 364 N C 0.359 175.901 175.510 0.053 0.000 1.041 364 N CA -0.019 53.057 53.050 0.044 0.000 0.940 364 N CB 0.912 39.426 38.487 0.045 0.000 1.133 364 N HN 0.057 nan 8.380 nan 0.000 0.506 365 D N 1.527 121.944 120.400 0.028 0.000 2.309 365 D HA -0.080 4.560 4.640 -0.001 0.000 0.212 365 D C 0.825 177.132 176.300 0.012 0.000 0.968 365 D CA 0.915 54.920 54.000 0.008 0.000 0.882 365 D CB 0.352 41.145 40.800 -0.011 0.000 0.918 365 D HN 0.449 nan 8.370 nan 0.000 0.503 366 S N -0.108 115.607 115.700 0.025 0.000 2.515 366 S HA 0.059 4.529 4.470 -0.001 0.000 0.231 366 S C 1.930 176.562 174.600 0.054 0.000 0.987 366 S CA 0.267 58.484 58.200 0.028 0.000 0.936 366 S CB 0.440 63.654 63.200 0.023 0.000 0.766 366 S HN 0.308 nan 8.310 nan 0.000 0.528 367 I N -1.968 118.654 120.570 0.087 0.000 3.812 367 I HA 0.257 4.427 4.170 -0.001 0.000 0.292 367 I C -0.361 175.901 176.117 0.241 0.000 1.206 367 I CA 0.239 61.637 61.300 0.163 0.000 1.370 367 I CB 0.699 38.798 38.000 0.165 0.000 1.328 367 I HN 0.170 nan 8.210 nan 0.000 0.453 368 Y N 2.793 123.069 120.300 -0.039 0.000 2.401 368 Y HA 0.383 4.932 4.550 -0.001 0.000 0.330 368 Y C -1.257 174.559 175.900 -0.139 0.000 1.071 368 Y CA -1.310 56.669 58.100 -0.202 0.000 1.049 368 Y CB 0.933 39.138 38.460 -0.425 0.000 1.239 368 Y HN 0.144 nan 8.280 nan 0.000 0.437 369 N N 4.563 122.932 118.700 -0.552 0.000 2.571 369 N HA 0.348 5.087 4.740 -0.001 0.000 0.273 369 N C 0.221 175.444 175.510 -0.478 0.000 1.340 369 N CA -0.753 52.071 53.050 -0.376 0.000 0.789 369 N CB 0.730 39.106 38.487 -0.185 0.000 1.514 369 N HN 0.404 nan 8.380 nan 0.000 0.499 370 I N 0.446 120.866 120.570 -0.250 0.000 2.065 370 I HA -0.317 3.853 4.170 -0.001 0.000 0.236 370 I C 2.209 178.234 176.117 -0.153 0.000 1.028 370 I CA 2.540 63.738 61.300 -0.169 0.000 1.299 370 I CB -1.875 36.075 38.000 -0.083 0.000 1.015 370 I HN 0.812 nan 8.210 nan 0.000 0.396 371 S N -0.143 115.481 115.700 -0.126 0.000 2.428 371 S HA -0.079 4.391 4.470 -0.001 0.000 0.230 371 S C 1.537 176.081 174.600 -0.093 0.000 1.014 371 S CA 0.902 59.045 58.200 -0.095 0.000 0.957 371 S CB -0.259 62.892 63.200 -0.081 0.000 0.784 371 S HN 0.626 nan 8.310 nan 0.000 0.499 372 E N 0.474 120.591 120.200 -0.138 0.000 2.485 372 E HA 0.398 4.747 4.350 -0.001 0.000 0.213 372 E C 1.347 177.857 176.600 -0.149 0.000 0.923 372 E CA 0.095 56.435 56.400 -0.100 0.000 1.054 372 E CB 0.594 30.249 29.700 -0.074 0.000 1.077 372 E HN 0.519 nan 8.360 nan 0.000 0.509 373 G N 1.476 110.026 108.800 -0.417 0.000 2.536 373 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.280 373 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.280 373 G C 0.423 175.078 174.900 -0.408 0.000 1.152 373 G CA 0.593 45.258 45.100 -0.725 0.000 0.970 373 G HN 0.230 nan 8.290 nan 0.000 0.549 374 Y N 1.716 122.089 120.300 0.121 0.000 2.490 374 Y HA 0.206 4.755 4.550 -0.001 0.000 0.285 374 Y C 2.271 178.217 175.900 0.076 0.000 1.117 374 Y CA 1.080 59.274 58.100 0.157 0.000 1.262 374 Y CB -0.098 38.465 38.460 0.172 0.000 1.043 374 Y HN 0.410 nan 8.280 nan 0.000 0.553 375 N N 1.117 119.948 118.700 0.218 0.000 3.115 375 N HA 0.139 4.879 4.740 -0.001 0.000 0.305 375 N C -0.760 174.789 175.510 0.065 0.000 1.305 375 N CA -0.130 53.009 53.050 0.148 0.000 1.154 375 N CB -0.353 38.242 38.487 0.179 0.000 1.454 375 N HN 0.177 nan 8.380 nan 0.000 0.551 376 I N 1.331 121.934 120.570 0.054 0.000 2.598 376 I HA -0.120 4.050 4.170 -0.001 0.000 0.284 376 I C 0.924 177.045 176.117 0.007 0.000 1.140 376 I CA -0.138 61.171 61.300 0.014 0.000 1.420 376 I CB 0.079 38.090 38.000 0.018 0.000 1.387 376 I HN 0.414 nan 8.210 nan 0.000 0.553 377 N N 4.471 123.166 118.700 -0.009 0.000 1.156 377 N HA -0.381 4.358 4.740 -0.001 0.000 0.125 377 N C 1.138 176.639 175.510 -0.014 0.000 0.726 377 N CA 1.963 55.004 53.050 -0.015 0.000 0.887 377 N CB -0.904 37.575 38.487 -0.013 0.000 1.163 377 N HN 0.760 nan 8.380 nan 0.000 0.564 378 N N 1.087 119.779 118.700 -0.013 0.000 2.096 378 N HA -0.122 4.617 4.740 -0.001 0.000 0.195 378 N C 1.693 177.195 175.510 -0.013 0.000 1.017 378 N CA 1.911 54.952 53.050 -0.016 0.000 0.870 378 N CB -0.451 38.029 38.487 -0.013 0.000 1.024 378 N HN 0.472 nan 8.380 nan 0.000 0.434 379 L N 0.776 122.002 121.223 0.004 0.000 2.447 379 L HA -0.176 4.164 4.340 -0.001 0.000 0.225 379 L C 2.178 179.060 176.870 0.020 0.000 1.148 379 L CA 0.871 55.724 54.840 0.023 0.000 0.808 379 L CB -0.592 41.497 42.059 0.051 0.000 0.928 379 L HN 0.410 nan 8.230 nan 0.000 0.448 380 K N 0.060 120.453 120.400 -0.011 0.000 2.211 380 K HA -0.083 4.237 4.320 -0.001 0.000 0.204 380 K C 0.712 177.221 176.600 -0.151 0.000 1.047 380 K CA 0.662 56.916 56.287 -0.055 0.000 0.935 380 K CB -0.641 31.819 32.500 -0.067 0.000 0.728 380 K HN 0.143 nan 8.250 nan 0.000 0.452 381 V N 3.985 123.834 119.914 -0.107 0.000 2.485 381 V HA -0.062 4.058 4.120 -0.001 0.000 0.287 381 V C 0.056 176.078 176.094 -0.121 0.000 1.022 381 V CA 0.141 62.363 62.300 -0.129 0.000 1.067 381 V CB -0.085 31.696 31.823 -0.069 0.000 0.967 381 V HN 0.540 nan 8.190 nan 0.000 0.479 382 N N 4.196 122.767 118.700 -0.214 0.000 2.693 382 N HA -0.273 4.467 4.740 -0.001 0.000 0.249 382 N C 0.150 175.711 175.510 0.085 0.000 1.119 382 N CA 1.125 54.116 53.050 -0.098 0.000 0.717 382 N CB -1.223 37.293 38.487 0.049 0.000 1.071 382 N HN 0.774 nan 8.380 nan 0.000 0.555 383 F N -1.814 118.163 119.950 0.046 0.000 3.090 383 F HA -0.299 4.228 4.527 -0.001 0.000 0.282 383 F C 1.673 177.572 175.800 0.166 0.000 0.923 383 F CA 1.213 59.249 58.000 0.059 0.000 0.977 383 F CB -2.010 36.950 39.000 -0.066 0.000 0.954 383 F HN 0.309 nan 8.300 nan 0.000 0.695 384 R N 1.114 121.747 120.500 0.220 0.000 2.159 384 R HA -0.097 4.242 4.340 -0.001 0.000 0.237 384 R C 2.380 178.750 176.300 0.116 0.000 1.131 384 R CA 1.597 57.788 56.100 0.151 0.000 0.982 384 R CB -0.647 29.689 30.300 0.060 0.000 0.868 384 R HN 0.510 nan 8.270 nan 0.000 0.453 385 G N 0.092 108.978 108.800 0.143 0.000 2.450 385 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.220 385 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.220 385 G C 1.182 176.135 174.900 0.089 0.000 1.130 385 G CA 0.508 45.686 45.100 0.130 0.000 0.760 385 G HN 0.431 nan 8.290 nan 0.000 0.557 386 Q N -0.393 119.501 119.800 0.155 0.000 2.408 386 Q HA 0.086 4.426 4.340 -0.001 0.000 0.205 386 Q C 0.617 176.611 176.000 -0.011 0.000 0.919 386 Q CA -0.522 55.316 55.803 0.058 0.000 0.932 386 Q CB 0.186 29.028 28.738 0.174 0.000 1.058 386 Q HN 0.298 nan 8.270 nan 0.000 0.517 387 N N 0.694 119.390 118.700 -0.008 0.000 2.434 387 N HA -0.029 4.710 4.740 -0.001 0.000 0.268 387 N C 0.320 175.612 175.510 -0.364 0.000 1.256 387 N CA 0.138 52.980 53.050 -0.347 0.000 0.914 387 N CB 1.188 39.514 38.487 -0.268 0.000 1.088 387 N HN 0.189 nan 8.380 nan 0.000 0.478 388 A N 4.185 126.729 122.820 -0.462 0.000 2.121 388 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 388 A C 1.606 178.978 177.584 -0.353 0.000 1.154 388 A CA 1.156 52.937 52.037 -0.428 0.000 0.679 388 A CB -0.117 18.596 19.000 -0.478 0.000 0.795 388 A HN 0.855 nan 8.150 nan 0.000 0.458 389 N N -0.905 117.604 118.700 -0.319 0.000 2.482 389 N HA 0.195 4.934 4.740 -0.001 0.000 0.179 389 N C 1.400 176.796 175.510 -0.190 0.000 1.039 389 N CA 0.367 53.274 53.050 -0.239 0.000 0.884 389 N CB 0.026 38.382 38.487 -0.220 0.000 1.113 389 N HN 0.319 nan 8.380 nan 0.000 0.440 390 L N 0.140 121.248 121.223 -0.191 0.000 2.179 390 L HA 0.050 4.390 4.340 -0.001 0.000 0.208 390 L C 0.615 177.416 176.870 -0.116 0.000 1.096 390 L CA 0.744 55.505 54.840 -0.132 0.000 0.779 390 L CB -0.048 41.946 42.059 -0.108 0.000 0.922 390 L HN 0.157 nan 8.230 nan 0.000 0.443 391 N N -0.156 118.457 118.700 -0.144 0.000 2.696 391 N HA 0.132 4.872 4.740 -0.001 0.000 0.308 391 N C -1.697 173.709 175.510 -0.173 0.000 1.915 391 N CA -1.822 51.153 53.050 -0.126 0.000 0.906 391 N CB 0.505 38.935 38.487 -0.094 0.000 1.284 391 N HN -0.086 nan 8.380 nan 0.000 0.488 392 P HA -0.199 nan 4.420 nan 0.000 0.224 392 P C 0.788 177.986 177.300 -0.171 0.000 1.142 392 P CA 0.849 63.830 63.100 -0.199 0.000 0.778 392 P CB 0.174 31.773 31.700 -0.168 0.000 0.764 393 R N 1.054 121.479 120.500 -0.125 0.000 2.189 393 R HA -0.038 4.301 4.340 -0.001 0.000 0.223 393 R C 2.437 178.683 176.300 -0.092 0.000 1.092 393 R CA 1.212 57.260 56.100 -0.086 0.000 0.989 393 R CB -1.463 28.810 30.300 -0.045 0.000 0.876 393 R HN 0.293 nan 8.270 nan 0.000 0.457 394 I N -1.059 119.418 120.570 -0.155 0.000 3.001 394 I HA 0.128 4.298 4.170 -0.001 0.000 0.268 394 I C 0.094 176.090 176.117 -0.201 0.000 1.267 394 I CA 0.334 61.521 61.300 -0.188 0.000 1.472 394 I CB -0.012 37.673 38.000 -0.525 0.000 1.089 394 I HN -0.047 nan 8.210 nan 0.000 0.468 395 I N 1.739 122.178 120.570 -0.218 0.000 2.441 395 I HA 0.386 4.556 4.170 -0.001 0.000 0.295 395 I C -0.263 175.780 176.117 -0.123 0.000 0.994 395 I CA -0.182 60.994 61.300 -0.207 0.000 1.144 395 I CB 1.685 39.467 38.000 -0.363 0.000 1.314 395 I HN 0.005 nan 8.210 nan 0.000 0.445 396 T N 6.413 120.926 114.554 -0.068 0.000 2.861 396 T HA 0.464 4.814 4.350 -0.001 0.000 0.287 396 T C -2.508 172.202 174.700 0.016 0.000 1.003 396 T CA -1.327 60.755 62.100 -0.031 0.000 0.977 396 T CB 2.001 70.851 68.868 -0.030 0.000 0.996 396 T HN 0.268 nan 8.240 nan 0.000 0.448 397 P HA 0.220 nan 4.420 nan 0.000 0.268 397 P C -0.627 176.706 177.300 0.054 0.000 1.208 397 P CA -0.264 62.867 63.100 0.052 0.000 0.777 397 P CB 0.406 32.125 31.700 0.033 0.000 0.875 398 I N 2.011 122.610 120.570 0.049 0.000 2.310 398 I HA 0.079 4.248 4.170 -0.001 0.000 0.287 398 I C 0.282 176.421 176.117 0.036 0.000 1.073 398 I CA -0.437 60.869 61.300 0.009 0.000 1.216 398 I CB 0.191 38.116 38.000 -0.125 0.000 1.415 398 I HN 0.267 nan 8.210 nan 0.000 0.480 399 T N 4.995 119.590 114.554 0.069 0.000 2.777 399 T HA 0.013 4.363 4.350 -0.001 0.000 0.273 399 T C 1.329 176.076 174.700 0.080 0.000 1.016 399 T CA 1.306 63.450 62.100 0.074 0.000 1.156 399 T CB 0.430 69.350 68.868 0.086 0.000 1.019 399 T HN 1.082 nan 8.240 nan 0.000 0.503 400 G N 2.941 111.779 108.800 0.064 0.000 2.284 400 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.247 400 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.247 400 G C 0.336 175.271 174.900 0.059 0.000 1.012 400 G CA 0.221 45.359 45.100 0.065 0.000 0.618 400 G HN 0.912 nan 8.290 nan 0.000 0.521 401 R N 1.261 121.792 120.500 0.052 0.000 2.502 401 R HA 0.400 4.740 4.340 -0.001 0.000 0.292 401 R C 1.592 177.916 176.300 0.040 0.000 0.998 401 R CA 1.428 57.553 56.100 0.041 0.000 1.056 401 R CB -0.382 29.929 30.300 0.019 0.000 0.939 401 R HN 1.611 nan 8.270 nan 0.000 0.411 402 G N 3.619 112.445 108.800 0.044 0.000 2.179 402 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 402 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 402 G C 0.715 175.649 174.900 0.057 0.000 0.977 402 G CA 0.330 45.459 45.100 0.047 0.000 0.641 402 G HN 0.605 nan 8.290 nan 0.000 0.533 403 L N 0.399 121.655 121.223 0.055 0.000 1.970 403 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 403 L C 3.241 180.153 176.870 0.070 0.000 1.071 403 L CA 2.461 57.336 54.840 0.059 0.000 0.751 403 L CB -0.892 41.198 42.059 0.052 0.000 0.889 403 L HN 0.475 nan 8.230 nan 0.000 0.432 404 V N -1.820 118.131 119.914 0.062 0.000 2.252 404 V HA -0.358 3.762 4.120 -0.001 0.000 0.249 404 V C 2.473 178.613 176.094 0.077 0.000 1.056 404 V CA 2.302 64.638 62.300 0.059 0.000 1.022 404 V CB -1.041 30.810 31.823 0.046 0.000 0.641 404 V HN 0.450 nan 8.190 nan 0.000 0.445 405 K N 0.293 120.747 120.400 0.090 0.000 2.074 405 K HA -0.290 4.029 4.320 -0.001 0.000 0.209 405 K C 2.272 178.998 176.600 0.209 0.000 1.048 405 K CA 2.201 58.564 56.287 0.125 0.000 0.926 405 K CB -0.167 32.410 32.500 0.128 0.000 0.713 405 K HN 0.418 nan 8.250 nan 0.000 0.444 406 K N 0.599 121.133 120.400 0.224 0.000 2.057 406 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 406 K C 1.856 178.598 176.600 0.237 0.000 1.050 406 K CA 1.067 57.556 56.287 0.337 0.000 0.935 406 K CB -0.241 32.361 32.500 0.171 0.000 0.715 406 K HN 0.083 nan 8.250 nan 0.000 0.439 407 I N 1.026 121.674 120.570 0.130 0.000 2.315 407 I HA -0.217 3.953 4.170 -0.001 0.000 0.251 407 I C 0.635 176.781 176.117 0.048 0.000 1.125 407 I CA 1.177 62.525 61.300 0.080 0.000 1.392 407 I CB -0.266 37.767 38.000 0.055 0.000 1.065 407 I HN 0.101 nan 8.210 nan 0.000 0.424 408 I N 2.948 123.539 120.570 0.036 0.000 2.397 408 I HA 0.020 4.189 4.170 -0.001 0.000 0.291 408 I C -0.266 175.776 176.117 -0.125 0.000 1.125 408 I CA -0.223 61.061 61.300 -0.028 0.000 1.961 408 I CB -0.819 37.166 38.000 -0.024 0.000 1.508 408 I HN 0.214 nan 8.210 nan 0.000 0.886 409 R N 2.197 122.639 120.500 -0.097 0.000 2.448 409 R HA -0.149 4.190 4.340 -0.001 0.000 0.336 409 R C -1.421 174.697 176.300 -0.302 0.000 1.038 409 R CA 0.527 56.530 56.100 -0.161 0.000 0.804 409 R CB -1.824 28.358 30.300 -0.197 0.000 2.350 409 R HN 0.378 nan 8.270 nan 0.000 0.484 410 F N -0.641 119.314 119.950 0.009 0.000 3.052 410 F HA 0.585 5.112 4.527 -0.000 0.000 0.323 410 F C 0.126 175.931 175.800 0.009 0.000 1.178 410 F CA -0.824 57.182 58.000 0.009 0.000 0.892 410 F CB 1.283 40.289 39.000 0.011 0.000 1.416 410 F HN 0.413 nan 8.300 nan 0.000 0.488 411 C N 0.000 119.462 119.300 0.270 0.000 2.653 411 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 411 C CA 0.000 59.092 59.018 0.123 0.000 1.963 411 C CB 0.000 27.797 27.740 0.094 0.000 2.134 411 C HN 0.000 nan 8.230 nan 0.000 0.568