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 2o0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQPINVLND FHPLNEAGKI LIKHPSLAER KDEDGIHWIK SQWDGKWYPE DATA SEQUENCE KFSDYLRLHK IVKIPNNSDK PELFQTYKDK NNKRSRYMGL PNLKRANIKT DATA SEQUENCE QWTREMVEEW KKCRDDIVYF AETYCAITHI DYGVIKVQLR DYQRDMLKIM DATA SEQUENCE SSKRMTVCNL SRQLGKTTVV AIFLAHFVCF NKDKAVGILA HKGSMSAEVL DATA SEQUENCE DRTKQAIELL PDFLQPGIVE WNKGSIELDN GSSIGAYASS PDAVRGNSFA DATA SEQUENCE MIYIEDCAFI PNFHDSWLAI QPVISSGRRS KIIITTTPNG LNHFYDIWTA DATA SEQUENCE AVEGKSGFEP YTAIWNSVKE RLYNDEDIFD DGWQWSIQTI NGSSLAQFRQ DATA SEQUENCE EHTAAFE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 E N 1.393 121.595 120.200 0.003 0.000 2.267 2 E HA -0.147 4.205 4.350 0.004 0.000 0.197 2 E C 0.143 176.746 176.600 0.005 0.000 0.998 2 E CA 0.873 57.276 56.400 0.003 0.000 0.830 2 E CB 0.175 29.877 29.700 0.003 0.000 0.751 2 E HN 0.780 nan 8.360 nan 0.000 0.491 3 Q N -0.489 119.314 119.800 0.005 0.000 2.782 3 Q HA 0.456 4.798 4.340 0.004 0.000 0.308 3 Q C -3.038 172.965 176.000 0.006 0.000 0.883 3 Q CA -1.858 53.949 55.803 0.006 0.000 0.755 3 Q CB 0.608 29.350 28.738 0.007 0.000 1.454 3 Q HN -0.246 nan 8.270 nan 0.000 0.452 4 P HA 0.138 nan 4.420 nan 0.000 0.285 4 P C 0.176 177.479 177.300 0.004 0.000 1.282 4 P CA -0.342 62.763 63.100 0.007 0.000 0.778 4 P CB 0.493 32.198 31.700 0.009 0.000 1.222 5 I N -1.065 119.507 120.570 0.004 0.000 3.098 5 I HA 0.055 4.227 4.170 0.004 0.000 0.241 5 I C 0.421 176.537 176.117 -0.001 0.000 1.081 5 I CA 1.281 62.582 61.300 0.001 0.000 1.487 5 I CB -0.932 37.069 38.000 0.002 0.000 1.366 5 I HN 0.243 nan 8.210 nan 0.000 0.463 6 N N 1.600 120.300 118.700 -0.001 0.000 3.012 6 N HA 0.301 5.043 4.740 0.004 0.000 0.270 6 N C 0.019 175.526 175.510 -0.005 0.000 1.469 6 N CA 0.077 53.124 53.050 -0.005 0.000 0.928 6 N CB 2.123 40.607 38.487 -0.005 0.000 1.219 6 N HN -0.063 nan 8.380 nan 0.000 0.492 7 V N 0.402 120.314 119.914 -0.003 0.000 4.175 7 V HA 0.473 4.596 4.120 0.004 0.000 0.272 7 V C -0.071 176.014 176.094 -0.015 0.000 1.171 7 V CA -0.414 61.886 62.300 0.001 0.000 0.803 7 V CB 0.566 32.397 31.823 0.013 0.000 1.223 7 V HN 0.228 nan 8.190 nan 0.000 0.413 8 L N 0.075 121.291 121.223 -0.012 0.000 2.543 8 L HA 0.457 4.799 4.340 0.004 0.000 0.265 8 L C -0.036 176.832 176.870 -0.004 0.000 0.945 8 L CA -0.118 54.693 54.840 -0.048 0.000 0.869 8 L CB 1.628 43.629 42.059 -0.098 0.000 1.294 8 L HN 0.447 nan 8.230 nan 0.000 0.405 9 N N 0.183 118.880 118.700 -0.006 0.000 2.412 9 N HA 0.023 4.766 4.740 0.004 0.000 0.184 9 N C -0.717 174.863 175.510 0.116 0.000 1.101 9 N CA -0.050 53.032 53.050 0.053 0.000 0.881 9 N CB -0.016 38.493 38.487 0.038 0.000 0.969 9 N HN 0.612 nan 8.380 nan 0.000 0.459 10 D N 0.328 120.778 120.400 0.083 0.000 2.583 10 D HA -0.098 4.544 4.640 0.004 0.000 0.232 10 D C -0.407 176.154 176.300 0.436 0.000 1.128 10 D CA 0.412 54.551 54.000 0.232 0.000 0.859 10 D CB 0.212 41.081 40.800 0.115 0.000 1.169 10 D HN 0.125 nan 8.370 nan 0.000 0.481 11 F N 2.192 122.315 119.950 0.290 0.000 2.397 11 F HA 0.465 4.994 4.527 0.003 0.000 0.331 11 F C -0.411 175.519 175.800 0.216 0.000 1.090 11 F CA -0.697 57.431 58.000 0.213 0.000 1.065 11 F CB 1.184 40.237 39.000 0.087 0.000 1.184 11 F HN 0.389 nan 8.300 nan 0.000 0.499 12 H N 6.132 124.629 119.070 -0.955 0.000 3.083 12 H HA 0.283 4.842 4.556 0.004 0.000 0.339 12 H C -2.187 172.422 175.328 -1.198 0.000 1.020 12 H CA -1.611 53.844 56.048 -0.988 0.000 1.360 12 H CB 2.299 31.408 29.762 -1.088 0.000 1.811 12 H HN 0.330 nan 8.280 nan 0.000 0.493 13 P HA -0.151 nan 4.420 nan 0.000 0.228 13 P C 1.172 178.303 177.300 -0.283 0.000 1.151 13 P CA 0.534 63.326 63.100 -0.514 0.000 0.770 13 P CB 0.582 32.117 31.700 -0.275 0.000 0.786 14 L N 0.067 121.179 121.223 -0.185 0.000 2.313 14 L HA 0.120 4.463 4.340 0.004 0.000 0.214 14 L C 1.185 177.993 176.870 -0.104 0.000 1.119 14 L CA 1.418 56.196 54.840 -0.103 0.000 0.809 14 L CB -0.988 41.018 42.059 -0.088 0.000 0.933 14 L HN -0.120 nan 8.230 nan 0.000 0.449 15 N N -0.419 118.177 118.700 -0.174 0.000 2.321 15 N HA 0.037 4.779 4.740 0.004 0.000 0.242 15 N C 0.257 175.711 175.510 -0.094 0.000 1.141 15 N CA 0.067 53.052 53.050 -0.109 0.000 0.864 15 N CB 0.512 38.942 38.487 -0.096 0.000 1.100 15 N HN 0.132 nan 8.380 nan 0.000 0.510 16 E N 0.607 120.747 120.200 -0.100 0.000 2.349 16 E HA 0.377 4.729 4.350 0.004 0.000 0.201 16 E C -0.243 176.363 176.600 0.009 0.000 1.087 16 E CA -0.400 55.979 56.400 -0.034 0.000 1.128 16 E CB 0.026 29.713 29.700 -0.022 0.000 1.188 16 E HN 0.344 nan 8.360 nan 0.000 0.445 17 A N -1.651 121.175 122.820 0.010 0.000 2.548 17 A HA 0.701 5.023 4.320 0.004 0.000 0.282 17 A C 0.878 178.477 177.584 0.026 0.000 1.288 17 A CA -0.354 51.697 52.037 0.023 0.000 0.748 17 A CB 0.247 19.262 19.000 0.025 0.000 1.339 17 A HN 0.081 nan 8.150 nan 0.000 0.475 18 G N -0.341 108.476 108.800 0.029 0.000 3.356 18 G HA2 0.421 4.383 3.960 0.004 0.000 0.239 18 G HA3 0.421 4.383 3.960 0.004 0.000 0.239 18 G C 0.030 174.949 174.900 0.032 0.000 1.252 18 G CA 1.057 46.175 45.100 0.029 0.000 1.611 18 G HN 0.778 nan 8.290 nan 0.000 0.580 19 K N -0.379 120.039 120.400 0.031 0.000 2.639 19 K HA 0.299 4.621 4.320 0.004 0.000 0.279 19 K C -1.450 175.170 176.600 0.033 0.000 0.976 19 K CA -0.803 55.505 56.287 0.035 0.000 0.861 19 K CB 0.729 33.255 32.500 0.043 0.000 1.436 19 K HN -0.159 nan 8.250 nan 0.000 0.400 20 I N 6.121 126.714 120.570 0.037 0.000 2.287 20 I HA 0.198 4.371 4.170 0.004 0.000 0.290 20 I C 0.670 176.817 176.117 0.051 0.000 1.069 20 I CA -0.066 61.258 61.300 0.039 0.000 1.237 20 I CB 0.454 38.480 38.000 0.044 0.000 1.418 20 I HN 0.704 nan 8.210 nan 0.000 0.481 21 L N 6.380 127.636 121.223 0.055 0.000 2.307 21 L HA 0.261 4.604 4.340 0.004 0.000 0.211 21 L C 0.829 177.802 176.870 0.171 0.000 1.099 21 L CA 0.867 55.777 54.840 0.117 0.000 0.816 21 L CB 0.482 42.619 42.059 0.130 0.000 0.952 21 L HN 0.443 nan 8.230 nan 0.000 0.455 22 I N 0.055 120.672 120.570 0.078 0.000 2.499 22 I HA 0.241 4.414 4.170 0.004 0.000 0.288 22 I C -0.834 175.374 176.117 0.151 0.000 1.048 22 I CA -0.670 60.693 61.300 0.104 0.000 1.062 22 I CB 1.478 39.466 38.000 -0.021 0.000 1.238 22 I HN -0.069 nan 8.210 nan 0.000 0.426 23 K N 6.035 126.490 120.400 0.091 0.000 2.172 23 K HA 0.297 4.620 4.320 0.004 0.000 0.276 23 K C -0.184 176.532 176.600 0.193 0.000 1.013 23 K CA -0.642 55.723 56.287 0.130 0.000 0.913 23 K CB 0.666 33.142 32.500 -0.041 0.000 1.055 23 K HN 0.495 nan 8.250 nan 0.000 0.461 24 H N 4.822 123.870 119.070 -0.036 0.000 2.928 24 H HA -0.004 4.554 4.556 0.004 0.000 0.338 24 H C -1.526 173.631 175.328 -0.284 0.000 1.047 24 H CA -1.248 54.474 56.048 -0.542 0.000 1.435 24 H CB 1.172 30.552 29.762 -0.637 0.000 1.428 24 H HN 0.475 nan 8.280 nan 0.000 0.590 25 P HA -0.184 nan 4.420 nan 0.000 0.219 25 P C 1.358 178.634 177.300 -0.041 0.000 1.146 25 P CA 1.550 64.512 63.100 -0.230 0.000 0.808 25 P CB 0.120 31.652 31.700 -0.280 0.000 0.779 26 S N -0.349 115.397 115.700 0.077 0.000 2.442 26 S HA -0.074 4.398 4.470 0.004 0.000 0.236 26 S C 1.945 176.588 174.600 0.071 0.000 1.007 26 S CA 0.702 58.974 58.200 0.119 0.000 0.965 26 S CB -1.455 61.837 63.200 0.152 0.000 0.773 26 S HN 0.144 nan 8.310 nan 0.000 0.504 27 L N 0.947 122.200 121.223 0.050 0.000 2.509 27 L HA 0.337 4.679 4.340 0.004 0.000 0.222 27 L C 1.525 178.401 176.870 0.011 0.000 1.123 27 L CA 0.045 54.898 54.840 0.022 0.000 0.856 27 L CB -0.675 41.388 42.059 0.008 0.000 0.985 27 L HN 0.357 nan 8.230 nan 0.000 0.456 28 A N 0.503 123.331 122.820 0.013 0.000 2.366 28 A HA 0.168 4.491 4.320 0.004 0.000 0.249 28 A C 0.276 177.878 177.584 0.030 0.000 1.084 28 A CA -0.273 51.762 52.037 -0.004 0.000 0.794 28 A CB 0.167 19.174 19.000 0.011 0.000 1.034 28 A HN 0.233 nan 8.150 nan 0.000 0.491 29 E N 0.305 120.499 120.200 -0.011 0.000 2.354 29 E HA 0.362 4.715 4.350 0.004 0.000 0.269 29 E C -0.253 176.487 176.600 0.233 0.000 1.036 29 E CA 0.145 56.600 56.400 0.092 0.000 0.876 29 E CB 0.725 30.462 29.700 0.061 0.000 1.009 29 E HN 0.546 nan 8.360 nan 0.000 0.416 30 R N 1.449 122.153 120.500 0.340 0.000 2.867 30 R HA 0.530 4.873 4.340 0.004 0.000 0.268 30 R C -0.701 175.704 176.300 0.176 0.000 1.014 30 R CA -0.942 55.341 56.100 0.305 0.000 0.946 30 R CB 2.138 32.598 30.300 0.266 0.000 1.208 30 R HN 0.537 nan 8.270 nan 0.000 0.477 31 K N 0.081 120.421 120.400 -0.100 0.000 2.642 31 K HA 0.333 4.656 4.320 0.004 0.000 0.290 31 K C -1.844 174.745 176.600 -0.019 0.000 1.006 31 K CA -0.996 55.216 56.287 -0.125 0.000 0.869 31 K CB 1.816 34.045 32.500 -0.452 0.000 1.499 31 K HN 0.310 nan 8.250 nan 0.000 0.403 32 D N 1.054 121.504 120.400 0.083 0.000 2.256 32 D HA 0.418 5.060 4.640 0.004 0.000 0.246 32 D C -1.097 175.268 176.300 0.109 0.000 1.042 32 D CA -0.067 54.042 54.000 0.183 0.000 0.841 32 D CB 1.960 42.861 40.800 0.169 0.000 1.223 32 D HN 0.574 nan 8.370 nan 0.000 0.470 33 E N 0.923 121.253 120.200 0.217 0.000 2.478 33 E HA 0.128 4.481 4.350 0.004 0.000 0.293 33 E C -1.420 175.346 176.600 0.277 0.000 1.011 33 E CA -0.444 56.052 56.400 0.159 0.000 0.834 33 E CB 0.988 30.672 29.700 -0.026 0.000 1.226 33 E HN 0.267 nan 8.360 nan 0.000 0.419 34 D N 2.401 122.888 120.400 0.146 0.000 2.945 34 D HA -0.202 4.440 4.640 0.004 0.000 0.225 34 D C 0.704 177.061 176.300 0.096 0.000 1.158 34 D CA 2.062 56.139 54.000 0.130 0.000 0.805 34 D CB -1.195 39.727 40.800 0.202 0.000 1.098 34 D HN 0.949 nan 8.370 nan 0.000 0.426 35 G N -0.805 108.044 108.800 0.082 0.000 2.184 35 G HA2 -0.310 3.652 3.960 0.004 0.000 0.264 35 G HA3 -0.310 3.652 3.960 0.004 0.000 0.264 35 G C 0.475 175.396 174.900 0.035 0.000 0.975 35 G CA 0.620 45.750 45.100 0.050 0.000 0.642 35 G HN 0.993 nan 8.290 nan 0.000 0.536 36 I N -3.310 117.282 120.570 0.036 0.000 3.170 36 I HA 0.897 5.069 4.170 0.004 0.000 0.312 36 I C -0.155 175.955 176.117 -0.011 0.000 1.085 36 I CA -1.696 59.565 61.300 -0.065 0.000 0.999 36 I CB 1.856 39.681 38.000 -0.292 0.000 1.233 36 I HN 0.031 nan 8.210 nan 0.000 0.467 37 H N 1.066 120.032 119.070 -0.174 0.000 2.472 37 H HA 0.622 5.180 4.556 0.004 0.000 0.338 37 H C -1.988 173.274 175.328 -0.111 0.000 1.133 37 H CA -0.353 55.676 56.048 -0.031 0.000 1.216 37 H CB 1.123 30.899 29.762 0.024 0.000 1.497 37 H HN 0.599 nan 8.280 nan 0.000 0.500 38 W N 4.908 125.959 121.300 -0.415 0.000 2.844 38 W HA 0.507 5.169 4.660 0.004 0.000 0.340 38 W C -1.221 175.260 176.519 -0.063 0.000 1.093 38 W CA -0.755 56.504 57.345 -0.144 0.000 1.212 38 W CB 1.191 30.630 29.460 -0.035 0.000 1.422 38 W HN 0.282 nan 8.180 nan 0.000 0.515 39 I N 2.032 122.741 120.570 0.232 0.000 2.530 39 I HA 0.356 4.528 4.170 0.004 0.000 0.297 39 I C -0.199 175.828 176.117 -0.150 0.000 1.011 39 I CA -1.539 59.783 61.300 0.036 0.000 1.107 39 I CB 1.551 39.410 38.000 -0.234 0.000 1.285 39 I HN 0.404 nan 8.210 nan 0.000 0.436 40 K N 3.436 123.546 120.400 -0.484 0.000 2.211 40 K HA 0.329 4.651 4.320 0.004 0.000 0.275 40 K C -0.116 176.289 176.600 -0.325 0.000 1.024 40 K CA -0.113 55.666 56.287 -0.847 0.000 0.887 40 K CB 1.271 32.895 32.500 -1.460 0.000 1.084 40 K HN 0.700 nan 8.250 nan 0.000 0.463 41 S N 2.244 117.877 115.700 -0.112 0.000 2.592 41 S HA 0.002 4.474 4.470 0.004 0.000 0.271 41 S C 1.068 175.560 174.600 -0.179 0.000 1.326 41 S CA -0.353 57.877 58.200 0.051 0.000 1.024 41 S CB 1.090 64.483 63.200 0.321 0.000 0.921 41 S HN 0.769 nan 8.310 nan 0.000 0.527 42 Q N 2.249 121.802 119.800 -0.412 0.000 2.398 42 Q HA 0.012 4.354 4.340 0.004 0.000 0.204 42 Q C 0.864 176.580 176.000 -0.474 0.000 0.932 42 Q CA 0.588 56.077 55.803 -0.522 0.000 0.916 42 Q CB -0.136 28.158 28.738 -0.740 0.000 1.024 42 Q HN 0.910 nan 8.270 nan 0.000 0.504 43 W N 0.808 122.081 121.300 -0.045 0.000 2.576 43 W HA 0.166 4.829 4.660 0.004 0.000 0.275 43 W C 1.532 178.027 176.519 -0.041 0.000 1.241 43 W CA 0.093 57.386 57.345 -0.085 0.000 1.328 43 W CB 0.338 29.694 29.460 -0.174 0.000 1.092 43 W HN 0.102 nan 8.180 nan 0.000 0.586 44 D N -1.496 119.014 120.400 0.184 0.000 2.566 44 D HA 0.114 4.756 4.640 0.004 0.000 0.253 44 D C 2.121 178.446 176.300 0.042 0.000 0.992 44 D CA 1.884 55.974 54.000 0.151 0.000 0.940 44 D CB 0.038 40.996 40.800 0.264 0.000 1.095 44 D HN 0.088 nan 8.370 nan 0.000 0.480 45 G N 0.822 109.597 108.800 -0.041 0.000 2.194 45 G HA2 -0.244 3.718 3.960 0.004 0.000 0.236 45 G HA3 -0.244 3.718 3.960 0.004 0.000 0.236 45 G C 0.435 175.201 174.900 -0.224 0.000 0.987 45 G CA 0.240 45.254 45.100 -0.143 0.000 0.635 45 G HN 0.301 nan 8.290 nan 0.000 0.520 46 K N -0.808 119.524 120.400 -0.112 0.000 2.107 46 K HA 0.459 4.781 4.320 0.004 0.000 0.251 46 K C -0.460 175.979 176.600 -0.268 0.000 1.012 46 K CA -0.565 55.640 56.287 -0.137 0.000 0.920 46 K CB 0.726 33.214 32.500 -0.020 0.000 1.033 46 K HN 0.172 nan 8.250 nan 0.000 0.478 47 W N 1.147 122.360 121.300 -0.145 0.000 2.361 47 W HA 0.281 4.944 4.660 0.003 0.000 0.309 47 W C -0.565 175.909 176.519 -0.075 0.000 1.122 47 W CA -0.283 56.995 57.345 -0.111 0.000 1.208 47 W CB 0.539 29.853 29.460 -0.244 0.000 1.246 47 W HN 0.391 nan 8.180 nan 0.000 0.490 48 Y N 3.413 123.894 120.300 0.301 0.000 2.468 48 Y HA 0.428 4.980 4.550 0.004 0.000 0.342 48 Y C -1.957 174.109 175.900 0.276 0.000 1.021 48 Y CA -2.906 55.372 58.100 0.297 0.000 1.079 48 Y CB 1.456 39.865 38.460 -0.085 0.000 1.226 48 Y HN 0.136 nan 8.280 nan 0.000 0.460 49 P HA 0.060 nan 4.420 nan 0.000 0.275 49 P C 0.437 177.853 177.300 0.192 0.000 1.227 49 P CA -0.123 62.887 63.100 -0.151 0.000 0.781 49 P CB 0.948 32.467 31.700 -0.302 0.000 0.906 50 E N 2.887 123.150 120.200 0.106 0.000 2.110 50 E HA -0.173 4.180 4.350 0.004 0.000 0.193 50 E C -0.215 176.637 176.600 0.421 0.000 0.988 50 E CA 1.152 57.723 56.400 0.285 0.000 0.804 50 E CB 0.086 29.954 29.700 0.280 0.000 0.745 50 E HN 0.384 nan 8.360 nan 0.000 0.458 51 K N 0.503 121.077 120.400 0.291 0.000 2.227 51 K HA 0.083 4.405 4.320 0.004 0.000 0.280 51 K C 0.240 177.010 176.600 0.283 0.000 1.041 51 K CA -0.506 55.954 56.287 0.288 0.000 0.905 51 K CB 0.817 33.397 32.500 0.133 0.000 1.068 51 K HN 0.021 nan 8.250 nan 0.000 0.470 52 F N 2.956 122.935 119.950 0.049 0.000 2.202 52 F HA -0.268 4.261 4.527 0.003 0.000 0.301 52 F C 2.210 177.922 175.800 -0.146 0.000 1.082 52 F CA 2.050 59.806 58.000 -0.406 0.000 1.313 52 F CB -0.273 38.534 39.000 -0.321 0.000 1.024 52 F HN 0.641 nan 8.300 nan 0.000 0.495 53 S N -0.600 115.053 115.700 -0.078 0.000 2.400 53 S HA -0.207 4.265 4.470 0.004 0.000 0.232 53 S C 1.633 176.134 174.600 -0.164 0.000 1.025 53 S CA 1.570 59.679 58.200 -0.152 0.000 0.993 53 S CB -0.649 62.529 63.200 -0.036 0.000 0.808 53 S HN 0.471 nan 8.310 nan 0.000 0.478 54 D N -0.180 120.158 120.400 -0.103 0.000 2.249 54 D HA 0.047 4.690 4.640 0.004 0.000 0.205 54 D C 1.485 177.739 176.300 -0.077 0.000 0.962 54 D CA 0.673 54.611 54.000 -0.105 0.000 0.860 54 D CB -0.447 40.272 40.800 -0.134 0.000 0.955 54 D HN 0.611 nan 8.370 nan 0.000 0.505 55 Y N 1.700 121.909 120.300 -0.152 0.000 2.263 55 Y HA -0.058 4.494 4.550 0.003 0.000 0.292 55 Y C 2.032 177.890 175.900 -0.070 0.000 1.130 55 Y CA 1.058 59.159 58.100 0.001 0.000 1.179 55 Y CB -0.242 38.252 38.460 0.058 0.000 0.998 55 Y HN -0.143 nan 8.280 nan 0.000 0.532 56 L N -0.089 120.972 121.223 -0.271 0.000 2.046 56 L HA -0.217 4.125 4.340 0.004 0.000 0.208 56 L C 2.467 179.209 176.870 -0.213 0.000 1.077 56 L CA 1.538 56.202 54.840 -0.294 0.000 0.747 56 L CB -0.515 41.310 42.059 -0.390 0.000 0.896 56 L HN 0.172 nan 8.230 nan 0.000 0.432 57 R N -0.073 120.311 120.500 -0.194 0.000 2.189 57 R HA -0.059 4.283 4.340 0.004 0.000 0.223 57 R C 1.963 178.145 176.300 -0.197 0.000 1.092 57 R CA 0.813 56.819 56.100 -0.156 0.000 0.989 57 R CB -0.102 30.126 30.300 -0.120 0.000 0.876 57 R HN 0.375 nan 8.270 nan 0.000 0.457 58 L N -0.285 120.751 121.223 -0.312 0.000 2.567 58 L HA 0.046 4.388 4.340 0.004 0.000 0.225 58 L C 0.438 176.864 176.870 -0.740 0.000 1.119 58 L CA 0.320 54.881 54.840 -0.466 0.000 0.871 58 L CB 0.149 41.895 42.059 -0.520 0.000 1.036 58 L HN 0.178 nan 8.230 nan 0.000 0.459 59 H N 1.108 120.031 119.070 -0.245 0.000 2.386 59 H HA 0.206 4.764 4.556 0.004 0.000 0.232 59 H C -0.145 175.101 175.328 -0.138 0.000 1.416 59 H CA -0.543 55.376 56.048 -0.216 0.000 1.285 59 H CB 0.177 29.730 29.762 -0.348 0.000 1.625 59 H HN 0.289 nan 8.280 nan 0.000 0.521 60 K N 0.558 120.929 120.400 -0.048 0.000 2.274 60 K HA 0.083 4.406 4.320 0.004 0.000 0.255 60 K C -0.132 176.472 176.600 0.006 0.000 1.005 60 K CA -0.040 56.230 56.287 -0.029 0.000 0.864 60 K CB 0.999 33.474 32.500 -0.042 0.000 1.013 60 K HN 0.035 nan 8.250 nan 0.000 0.519 61 I N 2.264 122.843 120.570 0.016 0.000 2.464 61 I HA 0.112 4.284 4.170 0.004 0.000 0.277 61 I C -0.658 175.469 176.117 0.016 0.000 1.040 61 I CA -0.818 60.507 61.300 0.041 0.000 1.153 61 I CB 1.285 39.345 38.000 0.100 0.000 1.274 61 I HN 0.382 nan 8.210 nan 0.000 0.469 62 V N 6.780 126.691 119.914 -0.004 0.000 2.470 62 V HA 0.152 4.274 4.120 0.004 0.000 0.276 62 V C 0.720 176.798 176.094 -0.026 0.000 1.040 62 V CA -0.417 61.867 62.300 -0.026 0.000 1.008 62 V CB 1.046 32.842 31.823 -0.044 0.000 0.990 62 V HN 0.584 nan 8.190 nan 0.000 0.477 63 K N 4.834 125.211 120.400 -0.038 0.000 2.144 63 K HA 0.433 4.755 4.320 0.004 0.000 0.270 63 K C -0.666 175.910 176.600 -0.040 0.000 1.005 63 K CA -0.700 55.558 56.287 -0.049 0.000 0.932 63 K CB 0.779 33.231 32.500 -0.080 0.000 1.021 63 K HN 0.451 nan 8.250 nan 0.000 0.462 64 I N 6.424 126.978 120.570 -0.028 0.000 2.312 64 I HA 0.218 4.390 4.170 0.004 0.000 0.290 64 I C -1.963 174.148 176.117 -0.009 0.000 1.008 64 I CA -2.682 58.608 61.300 -0.016 0.000 1.226 64 I CB 0.788 38.787 38.000 -0.000 0.000 1.371 64 I HN 0.568 nan 8.210 nan 0.000 0.468 65 P HA 0.139 nan 4.420 nan 0.000 0.281 65 P C -0.291 177.016 177.300 0.012 0.000 1.286 65 P CA -0.428 62.669 63.100 -0.005 0.000 0.772 65 P CB 0.677 32.371 31.700 -0.010 0.000 0.862 66 N N 3.861 122.571 118.700 0.017 0.000 2.345 66 N HA -0.074 4.669 4.740 0.004 0.000 0.243 66 N C -0.489 175.039 175.510 0.030 0.000 1.246 66 N CA 0.522 53.589 53.050 0.028 0.000 0.863 66 N CB 0.059 38.564 38.487 0.030 0.000 1.096 66 N HN 0.395 nan 8.380 nan 0.000 0.446 67 N N 0.724 119.444 118.700 0.032 0.000 2.542 67 N HA 0.357 5.099 4.740 0.004 0.000 0.288 67 N C -1.734 173.793 175.510 0.029 0.000 1.115 67 N CA -0.479 52.610 53.050 0.065 0.000 0.924 67 N CB 1.302 39.855 38.487 0.109 0.000 1.526 67 N HN 0.389 nan 8.380 nan 0.000 0.515 68 S N 1.318 117.054 115.700 0.060 0.000 3.053 68 S HA 0.110 4.582 4.470 0.004 0.000 0.255 68 S C -0.313 174.422 174.600 0.225 0.000 0.976 68 S CA -0.397 57.796 58.200 -0.012 0.000 1.159 68 S CB 0.167 63.340 63.200 -0.044 0.000 1.110 68 S HN 0.778 nan 8.310 nan 0.000 0.633 69 D N 0.417 121.005 120.400 0.314 0.000 2.525 69 D HA 0.115 4.757 4.640 0.004 0.000 0.231 69 D C 0.260 176.653 176.300 0.155 0.000 1.216 69 D CA -0.116 54.027 54.000 0.238 0.000 0.813 69 D CB 0.324 41.193 40.800 0.115 0.000 1.108 69 D HN 0.127 nan 8.370 nan 0.000 0.524 70 K N 1.390 121.890 120.400 0.167 0.000 2.687 70 K HA 0.321 4.644 4.320 0.004 0.000 0.197 70 K C -2.250 174.204 176.600 -0.243 0.000 1.049 70 K CA -1.680 54.587 56.287 -0.033 0.000 1.030 70 K CB 2.083 34.593 32.500 0.017 0.000 1.261 70 K HN -0.345 nan 8.250 nan 0.000 0.565 71 P HA -0.277 nan 4.420 nan 0.000 0.217 71 P C 0.715 177.824 177.300 -0.318 0.000 1.151 71 P CA 1.380 63.870 63.100 -1.017 0.000 0.849 71 P CB 0.206 31.398 31.700 -0.847 0.000 0.787 72 E N 0.234 120.322 120.200 -0.186 0.000 2.130 72 E HA -0.183 4.169 4.350 0.004 0.000 0.196 72 E C 0.744 177.335 176.600 -0.016 0.000 0.998 72 E CA 1.003 57.367 56.400 -0.060 0.000 0.806 72 E CB -1.221 28.448 29.700 -0.052 0.000 0.738 72 E HN 0.259 nan 8.360 nan 0.000 0.459 73 L N 2.761 123.946 121.223 -0.062 0.000 2.821 73 L HA 0.145 4.488 4.340 0.004 0.000 0.239 73 L C 0.972 177.765 176.870 -0.128 0.000 1.391 73 L CA -0.590 54.176 54.840 -0.123 0.000 1.231 73 L CB -0.744 41.279 42.059 -0.059 0.000 1.598 73 L HN 0.178 nan 8.230 nan 0.000 0.428 74 F N -0.350 119.567 119.950 -0.055 0.000 2.225 74 F HA -0.288 4.241 4.527 0.004 0.000 0.302 74 F C 1.981 177.836 175.800 0.091 0.000 1.068 74 F CA 1.139 59.105 58.000 -0.057 0.000 1.327 74 F CB -0.642 38.130 39.000 -0.381 0.000 1.043 74 F HN 0.224 nan 8.300 nan 0.000 0.506 75 Q N 0.522 119.916 119.800 -0.678 0.000 2.291 75 Q HA -0.069 4.273 4.340 0.004 0.000 0.206 75 Q C 1.508 177.659 176.000 0.250 0.000 0.976 75 Q CA 2.169 57.958 55.803 -0.024 0.000 0.875 75 Q CB -0.324 28.323 28.738 -0.152 0.000 0.927 75 Q HN 0.726 nan 8.270 nan 0.000 0.450 76 T N -4.886 109.749 114.554 0.135 0.000 3.087 76 T HA 0.127 4.480 4.350 0.004 0.000 0.283 76 T C -0.265 174.536 174.700 0.169 0.000 0.956 76 T CA -0.523 61.666 62.100 0.148 0.000 0.894 76 T CB -0.175 68.738 68.868 0.076 0.000 1.160 76 T HN 0.083 nan 8.240 nan 0.000 0.532 77 Y N 2.846 123.202 120.300 0.094 0.000 2.411 77 Y HA 0.503 5.055 4.550 0.004 0.000 0.333 77 Y C 0.088 176.049 175.900 0.101 0.000 1.186 77 Y CA -0.605 57.547 58.100 0.087 0.000 1.381 77 Y CB 0.510 39.025 38.460 0.092 0.000 1.273 77 Y HN 0.020 nan 8.280 nan 0.000 0.546 78 K N 4.716 124.652 120.400 -0.774 0.000 2.652 78 K HA 0.062 4.385 4.320 0.004 0.000 0.249 78 K C -1.581 174.578 176.600 -0.736 0.000 0.986 78 K CA -0.678 55.283 56.287 -0.543 0.000 0.867 78 K CB 0.930 33.290 32.500 -0.233 0.000 1.201 78 K HN 0.574 nan 8.250 nan 0.000 0.450 79 D N 3.712 123.754 120.400 -0.596 0.000 2.598 79 D HA 0.010 4.652 4.640 0.004 0.000 0.231 79 D C 0.600 176.809 176.300 -0.151 0.000 1.127 79 D CA 0.538 54.358 54.000 -0.300 0.000 1.126 79 D CB 0.490 41.266 40.800 -0.039 0.000 1.124 79 D HN 0.377 nan 8.370 nan 0.000 0.485 80 K N 0.596 120.905 120.400 -0.151 0.000 2.116 80 K HA -0.004 4.318 4.320 0.004 0.000 0.203 80 K C 0.935 177.512 176.600 -0.038 0.000 1.052 80 K CA 0.522 56.760 56.287 -0.080 0.000 0.952 80 K CB 0.311 32.770 32.500 -0.067 0.000 0.729 80 K HN 0.207 nan 8.250 nan 0.000 0.446 81 N N 1.354 120.042 118.700 -0.020 0.000 2.362 81 N HA -0.057 4.685 4.740 0.004 0.000 0.204 81 N C -0.462 175.054 175.510 0.010 0.000 1.166 81 N CA 0.291 53.342 53.050 0.001 0.000 0.831 81 N CB -0.062 38.434 38.487 0.014 0.000 1.008 81 N HN 0.243 nan 8.380 nan 0.000 0.472 82 N N 1.854 120.558 118.700 0.008 0.000 2.898 82 N HA 0.038 4.780 4.740 0.004 0.000 0.245 82 N C 1.072 176.587 175.510 0.008 0.000 1.185 82 N CA -0.416 52.645 53.050 0.019 0.000 0.879 82 N CB 0.397 38.908 38.487 0.040 0.000 1.157 82 N HN -0.089 nan 8.380 nan 0.000 0.503 83 K N 2.387 122.788 120.400 0.002 0.000 2.173 83 K HA -0.267 4.055 4.320 0.004 0.000 0.207 83 K C 1.602 178.200 176.600 -0.003 0.000 1.046 83 K CA 1.328 57.611 56.287 -0.007 0.000 0.929 83 K CB -0.465 32.029 32.500 -0.010 0.000 0.720 83 K HN 0.631 nan 8.250 nan 0.000 0.453 84 R N 1.530 122.034 120.500 0.006 0.000 2.127 84 R HA -0.063 4.279 4.340 0.004 0.000 0.238 84 R C 1.853 178.162 176.300 0.015 0.000 1.134 84 R CA 1.852 57.957 56.100 0.010 0.000 0.975 84 R CB -0.576 29.733 30.300 0.016 0.000 0.865 84 R HN 0.320 nan 8.270 nan 0.000 0.447 85 S N -0.296 115.416 115.700 0.020 0.000 2.582 85 S HA 0.287 4.759 4.470 0.004 0.000 0.234 85 S C 0.059 174.673 174.600 0.022 0.000 0.961 85 S CA -0.960 57.257 58.200 0.028 0.000 0.953 85 S CB 0.253 63.477 63.200 0.040 0.000 0.800 85 S HN 0.108 nan 8.310 nan 0.000 0.471 86 R N 0.988 121.495 120.500 0.012 0.000 2.643 86 R HA 0.307 4.649 4.340 0.004 0.000 0.272 86 R C -1.166 175.158 176.300 0.039 0.000 0.995 86 R CA -0.755 55.350 56.100 0.009 0.000 1.032 86 R CB 0.524 30.814 30.300 -0.018 0.000 1.126 86 R HN 0.448 nan 8.270 nan 0.000 0.505 87 Y N 4.074 124.319 120.300 -0.092 0.000 2.504 87 Y HA 0.098 4.650 4.550 0.004 0.000 0.351 87 Y C 0.689 176.541 175.900 -0.079 0.000 0.988 87 Y CA -0.341 57.707 58.100 -0.087 0.000 1.239 87 Y CB 0.063 38.442 38.460 -0.135 0.000 1.128 87 Y HN 0.649 nan 8.280 nan 0.000 0.525 88 M N 4.665 124.026 119.600 -0.397 0.000 2.852 88 M HA -0.218 4.264 4.480 0.004 0.000 0.176 88 M C 0.790 176.978 176.300 -0.187 0.000 1.160 88 M CA 1.115 56.208 55.300 -0.344 0.000 0.702 88 M CB -2.345 29.946 32.600 -0.515 0.000 1.193 88 M HN 1.164 nan 8.290 nan 0.000 0.775 89 G N 1.188 109.922 108.800 -0.111 0.000 2.280 89 G HA2 -0.265 3.697 3.960 0.004 0.000 0.282 89 G HA3 -0.265 3.697 3.960 0.004 0.000 0.282 89 G C 0.246 175.112 174.900 -0.057 0.000 1.000 89 G CA 0.914 45.974 45.100 -0.067 0.000 0.751 89 G HN 0.780 nan 8.290 nan 0.000 0.515 90 L N 0.458 121.642 121.223 -0.066 0.000 2.371 90 L HA 0.240 4.582 4.340 0.004 0.000 0.272 90 L C -0.035 176.805 176.870 -0.051 0.000 1.124 90 L CA -1.738 53.070 54.840 -0.054 0.000 0.816 90 L CB 0.942 42.964 42.059 -0.062 0.000 1.129 90 L HN -0.030 nan 8.230 nan 0.000 0.448 91 P HA -0.116 nan 4.420 nan 0.000 0.215 91 P C 0.564 177.822 177.300 -0.070 0.000 1.157 91 P CA 1.235 64.310 63.100 -0.041 0.000 0.859 91 P CB 0.207 31.900 31.700 -0.013 0.000 0.786 92 N N -0.310 118.333 118.700 -0.094 0.000 2.521 92 N HA 0.079 4.821 4.740 0.004 0.000 0.188 92 N C 0.617 176.020 175.510 -0.178 0.000 1.146 92 N CA 0.486 53.455 53.050 -0.136 0.000 0.893 92 N CB 0.048 38.436 38.487 -0.166 0.000 0.975 92 N HN 0.297 nan 8.380 nan 0.000 0.451 93 L N 0.596 121.708 121.223 -0.184 0.000 2.346 93 L HA 0.371 4.713 4.340 0.004 0.000 0.276 93 L C 0.358 177.162 176.870 -0.110 0.000 1.006 93 L CA -0.711 53.988 54.840 -0.234 0.000 0.817 93 L CB 2.367 44.198 42.059 -0.379 0.000 1.272 93 L HN -0.230 nan 8.230 nan 0.000 0.421 94 K N 2.823 123.159 120.400 -0.108 0.000 2.143 94 K HA 0.341 4.663 4.320 0.004 0.000 0.272 94 K C -0.127 176.475 176.600 0.003 0.000 1.001 94 K CA -0.628 55.638 56.287 -0.035 0.000 0.915 94 K CB 1.446 33.931 32.500 -0.025 0.000 1.047 94 K HN 0.519 nan 8.250 nan 0.000 0.458 95 R N 1.686 122.221 120.500 0.058 0.000 2.801 95 R HA 0.237 4.579 4.340 0.004 0.000 0.273 95 R C -0.722 175.612 176.300 0.057 0.000 1.080 95 R CA -0.023 56.142 56.100 0.107 0.000 1.197 95 R CB 0.651 31.001 30.300 0.083 0.000 1.109 95 R HN 0.672 nan 8.270 nan 0.000 0.535 96 A N 1.500 124.362 122.820 0.070 0.000 2.269 96 A HA 0.284 4.606 4.320 0.004 0.000 0.319 96 A C -0.457 177.139 177.584 0.021 0.000 1.110 96 A CA -0.551 51.505 52.037 0.032 0.000 0.847 96 A CB 0.585 19.606 19.000 0.036 0.000 1.161 96 A HN 0.991 nan 8.150 nan 0.000 0.497 97 N N -0.891 117.809 118.700 -0.000 0.000 2.721 97 N HA -0.165 4.577 4.740 0.004 0.000 0.249 97 N C -0.462 175.042 175.510 -0.010 0.000 1.072 97 N CA 1.338 54.381 53.050 -0.011 0.000 0.710 97 N CB -1.137 37.348 38.487 -0.004 0.000 0.993 97 N HN 0.793 nan 8.380 nan 0.000 0.547 98 I N -0.232 120.334 120.570 -0.006 0.000 2.354 98 I HA 0.287 4.460 4.170 0.004 0.000 0.292 98 I C 0.039 176.150 176.117 -0.010 0.000 0.989 98 I CA -0.631 60.671 61.300 0.003 0.000 1.188 98 I CB 0.777 38.791 38.000 0.024 0.000 1.342 98 I HN -0.167 nan 8.210 nan 0.000 0.457 99 K N 4.610 125.000 120.400 -0.015 0.000 2.090 99 K HA 0.699 5.021 4.320 0.004 0.000 0.249 99 K C -0.802 175.802 176.600 0.006 0.000 0.995 99 K CA -0.331 55.934 56.287 -0.036 0.000 0.914 99 K CB 1.614 34.083 32.500 -0.052 0.000 1.057 99 K HN 0.644 nan 8.250 nan 0.000 0.462 100 T N 0.463 115.015 114.554 -0.004 0.000 2.830 100 T HA 0.219 4.571 4.350 0.004 0.000 0.322 100 T C -1.698 173.048 174.700 0.077 0.000 1.501 100 T CA -1.102 61.050 62.100 0.087 0.000 1.036 100 T CB 1.351 70.353 68.868 0.225 0.000 1.379 100 T HN 0.538 nan 8.240 nan 0.000 0.493 101 Q N 0.664 120.552 119.800 0.147 0.000 2.222 101 Q HA 0.613 4.955 4.340 0.004 0.000 0.252 101 Q C -1.356 174.869 176.000 0.376 0.000 0.926 101 Q CA -0.838 55.052 55.803 0.145 0.000 0.899 101 Q CB 1.686 30.467 28.738 0.071 0.000 1.250 101 Q HN 0.509 nan 8.270 nan 0.000 0.441 102 W N 1.060 122.304 121.300 -0.093 0.000 2.799 102 W HA 0.396 5.058 4.660 0.003 0.000 0.349 102 W C -0.017 176.422 176.519 -0.133 0.000 1.100 102 W CA -0.761 56.504 57.345 -0.132 0.000 1.174 102 W CB 1.673 31.042 29.460 -0.151 0.000 1.427 102 W HN 0.750 nan 8.180 nan 0.000 0.547 103 T N -1.624 112.924 114.554 -0.009 0.000 2.912 103 T HA 0.385 4.737 4.350 0.004 0.000 0.280 103 T C 0.937 175.619 174.700 -0.030 0.000 0.989 103 T CA -0.542 61.526 62.100 -0.052 0.000 0.995 103 T CB 1.671 70.459 68.868 -0.133 0.000 1.077 103 T HN 0.442 nan 8.240 nan 0.000 0.531 104 R N -0.086 120.404 120.500 -0.017 0.000 2.115 104 R HA -0.008 4.335 4.340 0.004 0.000 0.226 104 R C 2.373 178.664 176.300 -0.014 0.000 1.100 104 R CA 1.355 57.461 56.100 0.010 0.000 0.980 104 R CB -0.295 30.013 30.300 0.015 0.000 0.875 104 R HN 0.898 nan 8.270 nan 0.000 0.445 105 E N 0.007 120.164 120.200 -0.072 0.000 2.051 105 E HA -0.239 4.113 4.350 0.004 0.000 0.192 105 E C 1.827 178.280 176.600 -0.244 0.000 0.991 105 E CA 1.623 57.971 56.400 -0.086 0.000 0.799 105 E CB -0.007 29.661 29.700 -0.053 0.000 0.748 105 E HN 0.342 nan 8.360 nan 0.000 0.449 106 M N 0.031 119.291 119.600 -0.567 0.000 2.080 106 M HA -0.200 4.282 4.480 0.004 0.000 0.260 106 M C 2.378 178.557 176.300 -0.202 0.000 1.068 106 M CA 1.287 56.010 55.300 -0.962 0.000 1.109 106 M CB -0.235 31.584 32.600 -1.302 0.000 1.342 106 M HN 0.069 nan 8.290 nan 0.000 0.405 107 V N 0.260 120.264 119.914 0.150 0.000 2.287 107 V HA -0.249 3.873 4.120 0.004 0.000 0.248 107 V C 2.355 178.682 176.094 0.389 0.000 1.053 107 V CA 1.785 64.338 62.300 0.421 0.000 1.027 107 V CB -0.821 31.163 31.823 0.268 0.000 0.646 107 V HN 0.419 nan 8.190 nan 0.000 0.447 108 E N -0.054 120.276 120.200 0.217 0.000 2.110 108 E HA -0.229 4.123 4.350 0.004 0.000 0.193 108 E C 2.188 178.924 176.600 0.228 0.000 0.988 108 E CA 1.408 57.923 56.400 0.191 0.000 0.804 108 E CB -0.244 29.521 29.700 0.108 0.000 0.745 108 E HN 0.718 nan 8.360 nan 0.000 0.458 109 E N 0.052 120.405 120.200 0.255 0.000 2.106 109 E HA -0.166 4.186 4.350 0.004 0.000 0.192 109 E C 1.816 178.722 176.600 0.510 0.000 0.984 109 E CA 1.141 57.762 56.400 0.369 0.000 0.806 109 E CB -0.423 29.549 29.700 0.453 0.000 0.750 109 E HN 0.325 nan 8.360 nan 0.000 0.458 110 W N 1.403 122.970 121.300 0.445 0.000 2.355 110 W HA -0.150 4.512 4.660 0.003 0.000 0.309 110 W C 1.790 178.501 176.519 0.319 0.000 1.206 110 W CA 2.079 59.732 57.345 0.514 0.000 1.284 110 W CB -0.080 29.781 29.460 0.669 0.000 1.145 110 W HN -0.037 nan 8.180 nan 0.000 0.502 111 K N 0.152 120.805 120.400 0.422 0.000 2.209 111 K HA -0.211 4.111 4.320 0.004 0.000 0.204 111 K C 2.055 178.600 176.600 -0.092 0.000 1.048 111 K CA 1.516 57.864 56.287 0.101 0.000 0.940 111 K CB -0.318 32.324 32.500 0.237 0.000 0.729 111 K HN 0.142 nan 8.250 nan 0.000 0.451 112 K N 0.733 121.128 120.400 -0.007 0.000 2.057 112 K HA -0.139 4.183 4.320 0.004 0.000 0.206 112 K C 1.957 178.487 176.600 -0.117 0.000 1.050 112 K CA 1.434 57.667 56.287 -0.090 0.000 0.935 112 K CB -0.035 32.385 32.500 -0.132 0.000 0.715 112 K HN 0.142 nan 8.250 nan 0.000 0.439 113 C N 0.422 119.668 119.300 -0.089 0.000 2.457 113 C HA 0.038 4.500 4.460 0.004 0.000 0.278 113 C C 2.655 177.153 174.990 -0.821 0.000 1.309 113 C CA 0.394 59.318 59.018 -0.156 0.000 1.735 113 C CB -0.829 26.950 27.740 0.065 0.000 1.992 113 C HN 0.552 nan 8.230 nan 0.000 0.493 114 R N 0.998 120.682 120.500 -1.361 0.000 2.127 114 R HA -0.153 4.189 4.340 0.004 0.000 0.238 114 R C 1.051 176.993 176.300 -0.598 0.000 1.134 114 R CA 1.812 57.004 56.100 -1.514 0.000 0.975 114 R CB -0.268 29.361 30.300 -1.117 0.000 0.865 114 R HN 0.562 nan 8.270 nan 0.000 0.447 115 D N -0.838 119.349 120.400 -0.355 0.000 2.392 115 D HA -0.011 4.632 4.640 0.004 0.000 0.206 115 D C -0.220 176.023 176.300 -0.094 0.000 1.046 115 D CA 0.303 54.204 54.000 -0.164 0.000 0.865 115 D CB 0.374 41.104 40.800 -0.117 0.000 0.969 115 D HN 0.129 nan 8.370 nan 0.000 0.509 116 D N 1.295 121.646 120.400 -0.083 0.000 2.434 116 D HA 0.111 4.754 4.640 0.004 0.000 0.275 116 D C 1.190 177.514 176.300 0.040 0.000 1.172 116 D CA -0.391 53.611 54.000 0.003 0.000 0.916 116 D CB 0.524 41.350 40.800 0.043 0.000 1.041 116 D HN -0.003 nan 8.370 nan 0.000 0.501 117 I N 2.131 122.638 120.570 -0.106 0.000 2.315 117 I HA -0.263 3.909 4.170 0.004 0.000 0.251 117 I C 1.510 177.660 176.117 0.055 0.000 1.125 117 I CA 1.129 62.280 61.300 -0.248 0.000 1.392 117 I CB 0.477 38.209 38.000 -0.448 0.000 1.065 117 I HN 0.140 nan 8.210 nan 0.000 0.424 118 V N 0.244 120.201 119.914 0.072 0.000 2.515 118 V HA -0.294 3.828 4.120 0.004 0.000 0.250 118 V C 2.103 178.276 176.094 0.132 0.000 1.058 118 V CA 2.002 64.354 62.300 0.087 0.000 1.064 118 V CB -0.861 31.000 31.823 0.064 0.000 0.675 118 V HN 0.581 nan 8.190 nan 0.000 0.461 119 Y N 0.458 120.806 120.300 0.080 0.000 2.109 119 Y HA -0.299 4.254 4.550 0.004 0.000 0.285 119 Y C 2.281 178.287 175.900 0.175 0.000 1.131 119 Y CA 2.039 60.200 58.100 0.101 0.000 1.121 119 Y CB -0.605 37.921 38.460 0.111 0.000 0.987 119 Y HN 0.284 nan 8.280 nan 0.000 0.495 120 F N 0.759 120.836 119.950 0.211 0.000 2.115 120 F HA -0.295 4.234 4.527 0.004 0.000 0.300 120 F C 2.186 178.056 175.800 0.117 0.000 1.092 120 F CA 2.030 60.177 58.000 0.246 0.000 1.245 120 F CB -0.686 38.480 39.000 0.278 0.000 0.995 120 F HN 0.118 nan 8.300 nan 0.000 0.481 121 A N 0.222 123.071 122.820 0.049 0.000 1.873 121 A HA -0.166 4.157 4.320 0.004 0.000 0.215 121 A C 2.047 179.521 177.584 -0.183 0.000 1.186 121 A CA 1.692 53.662 52.037 -0.111 0.000 0.616 121 A CB -0.846 18.169 19.000 0.026 0.000 0.823 121 A HN 0.584 nan 8.150 nan 0.000 0.442 122 E N -0.819 119.279 120.200 -0.170 0.000 2.427 122 E HA -0.043 4.309 4.350 0.004 0.000 0.196 122 E C 1.433 177.835 176.600 -0.330 0.000 1.028 122 E CA 1.217 57.496 56.400 -0.201 0.000 0.864 122 E CB -0.031 29.580 29.700 -0.149 0.000 0.813 122 E HN 0.649 nan 8.360 nan 0.000 0.514 123 T N -0.980 113.275 114.554 -0.499 0.000 3.042 123 T HA 0.045 4.397 4.350 0.004 0.000 0.245 123 T C 1.008 175.190 174.700 -0.864 0.000 1.029 123 T CA 0.436 62.072 62.100 -0.773 0.000 1.120 123 T CB 0.054 68.193 68.868 -1.216 0.000 0.917 123 T HN 0.188 nan 8.240 nan 0.000 0.467 124 Y N 0.058 120.173 120.300 -0.309 0.000 2.423 124 Y HA 0.361 4.913 4.550 0.003 0.000 0.257 124 Y C 0.824 176.538 175.900 -0.311 0.000 1.087 124 Y CA -1.192 56.747 58.100 -0.269 0.000 1.258 124 Y CB 0.312 38.627 38.460 -0.242 0.000 1.237 124 Y HN 0.070 nan 8.280 nan 0.000 0.517 125 C N 2.656 121.786 119.300 -0.283 0.000 2.555 125 C HA 0.699 5.161 4.460 0.004 0.000 0.385 125 C C 0.919 175.843 174.990 -0.110 0.000 1.296 125 C CA -0.801 58.088 59.018 -0.215 0.000 1.757 125 C CB -1.494 26.099 27.740 -0.245 0.000 2.445 125 C HN 0.393 nan 8.230 nan 0.000 0.571 126 A N 4.454 127.241 122.820 -0.056 0.000 2.350 126 A HA 0.960 5.282 4.320 0.004 0.000 0.318 126 A C -0.585 177.004 177.584 0.008 0.000 1.132 126 A CA -0.542 51.483 52.037 -0.020 0.000 0.811 126 A CB 0.731 19.727 19.000 -0.006 0.000 1.313 126 A HN 0.776 nan 8.150 nan 0.000 0.454 127 I N -0.299 120.290 120.570 0.031 0.000 2.957 127 I HA 0.596 4.768 4.170 0.004 0.000 0.310 127 I C 0.398 176.565 176.117 0.084 0.000 1.063 127 I CA -0.277 61.054 61.300 0.052 0.000 1.033 127 I CB 2.231 40.261 38.000 0.052 0.000 1.230 127 I HN 0.923 nan 8.210 nan 0.000 0.447 128 T N 1.063 115.675 114.554 0.097 0.000 0.541 128 T HA -0.274 4.078 4.350 0.004 0.000 0.774 128 T C -0.084 174.737 174.700 0.202 0.000 0.992 128 T CA 1.263 63.442 62.100 0.131 0.000 4.077 128 T CB -0.526 68.423 68.868 0.135 0.000 2.303 128 T HN 1.066 nan 8.240 nan 0.000 0.398 129 H N -1.405 117.695 119.070 0.050 0.000 1.802 129 H HA 0.259 4.818 4.556 0.004 0.000 0.115 129 H C 1.392 176.740 175.328 0.034 0.000 1.253 129 H CA 0.662 56.732 56.048 0.037 0.000 0.500 129 H CB -0.859 28.924 29.762 0.036 0.000 0.330 129 H HN 0.405 nan 8.280 nan 0.000 0.208 130 I N 1.515 122.048 120.570 -0.062 0.000 3.226 130 I HA 0.072 4.245 4.170 0.004 0.000 0.277 130 I C 0.126 176.220 176.117 -0.039 0.000 1.243 130 I CA 0.543 61.770 61.300 -0.122 0.000 1.459 130 I CB -0.009 37.961 38.000 -0.050 0.000 1.093 130 I HN 0.207 nan 8.210 nan 0.000 0.453 131 D N -0.655 119.760 120.400 0.026 0.000 2.560 131 D HA 0.036 4.678 4.640 0.004 0.000 0.277 131 D C 0.691 177.057 176.300 0.109 0.000 1.194 131 D CA -0.623 53.419 54.000 0.069 0.000 1.092 131 D CB -0.141 40.715 40.800 0.093 0.000 1.169 131 D HN -0.082 nan 8.370 nan 0.000 0.607 132 Y N 1.014 121.315 120.300 0.001 0.000 2.575 132 Y HA -0.279 4.273 4.550 0.003 0.000 0.220 132 Y C 0.816 176.717 175.900 0.002 0.000 1.308 132 Y CA 2.149 60.251 58.100 0.004 0.000 1.777 132 Y CB -0.646 37.822 38.460 0.013 0.000 0.985 132 Y HN 0.571 nan 8.280 nan 0.000 0.718 133 G N -1.830 106.961 108.800 -0.014 0.000 2.587 133 G HA2 -0.015 3.947 3.960 0.004 0.000 0.686 133 G HA3 -0.015 3.947 3.960 0.004 0.000 0.686 133 G C -1.271 173.643 174.900 0.023 0.000 1.236 133 G CA -0.768 44.291 45.100 -0.067 0.000 0.820 133 G HN 0.434 nan 8.290 nan 0.000 0.645 134 V N 2.192 122.131 119.914 0.042 0.000 2.439 134 V HA 0.511 4.633 4.120 0.004 0.000 0.271 134 V C 1.234 177.354 176.094 0.042 0.000 1.040 134 V CA 0.649 63.005 62.300 0.093 0.000 1.002 134 V CB 0.006 31.914 31.823 0.143 0.000 1.000 134 V HN 0.957 nan 8.190 nan 0.000 0.477 135 I N 1.965 122.566 120.570 0.050 0.000 3.108 135 I HA 0.682 4.854 4.170 0.004 0.000 0.312 135 I C -0.138 175.986 176.117 0.012 0.000 1.095 135 I CA -1.351 59.966 61.300 0.029 0.000 1.000 135 I CB 1.932 39.970 38.000 0.064 0.000 1.229 135 I HN 0.267 nan 8.210 nan 0.000 0.454 136 K N 1.628 122.021 120.400 -0.013 0.000 2.202 136 K HA 0.421 4.744 4.320 0.004 0.000 0.264 136 K C -0.730 175.856 176.600 -0.023 0.000 1.010 136 K CA -0.644 55.617 56.287 -0.044 0.000 0.940 136 K CB 1.565 34.020 32.500 -0.075 0.000 0.983 136 K HN 0.385 nan 8.250 nan 0.000 0.475 137 V N 2.890 122.779 119.914 -0.041 0.000 2.686 137 V HA -0.026 4.096 4.120 0.004 0.000 0.295 137 V C 0.452 176.533 176.094 -0.023 0.000 1.055 137 V CA -0.317 61.969 62.300 -0.023 0.000 1.050 137 V CB 1.013 32.815 31.823 -0.035 0.000 0.984 137 V HN 0.715 nan 8.190 nan 0.000 0.482 138 Q N 4.564 124.363 119.800 -0.003 0.000 2.571 138 Q HA 0.402 4.744 4.340 0.004 0.000 0.222 138 Q C -0.665 175.328 176.000 -0.011 0.000 1.167 138 Q CA -0.383 55.420 55.803 0.001 0.000 0.966 138 Q CB 0.767 29.516 28.738 0.019 0.000 1.274 138 Q HN 0.566 nan 8.270 nan 0.000 0.552 139 L N 3.317 124.523 121.223 -0.027 0.000 2.410 139 L HA 0.200 4.542 4.340 0.004 0.000 0.273 139 L C 0.481 177.325 176.870 -0.042 0.000 1.144 139 L CA 0.199 55.008 54.840 -0.050 0.000 0.863 139 L CB 0.553 42.580 42.059 -0.055 0.000 1.140 139 L HN 0.592 nan 8.230 nan 0.000 0.463 140 R N 2.622 123.076 120.500 -0.076 0.000 2.500 140 R HA 0.074 4.416 4.340 0.004 0.000 0.275 140 R C 0.403 176.690 176.300 -0.021 0.000 1.051 140 R CA -0.937 55.160 56.100 -0.005 0.000 1.088 140 R CB 0.825 31.182 30.300 0.093 0.000 1.063 140 R HN 0.561 nan 8.270 nan 0.000 0.511 141 D N 1.114 121.580 120.400 0.110 0.000 2.133 141 D HA -0.220 4.422 4.640 0.004 0.000 0.195 141 D C 1.740 178.119 176.300 0.132 0.000 0.997 141 D CA 1.798 55.875 54.000 0.128 0.000 0.840 141 D CB -0.236 40.682 40.800 0.198 0.000 0.947 141 D HN 0.660 nan 8.370 nan 0.000 0.452 142 Y N 0.623 120.988 120.300 0.108 0.000 2.333 142 Y HA -0.081 4.471 4.550 0.003 0.000 0.290 142 Y C 1.963 177.912 175.900 0.082 0.000 1.144 142 Y CA 1.016 59.209 58.100 0.155 0.000 1.228 142 Y CB -0.680 37.869 38.460 0.148 0.000 0.985 142 Y HN -0.019 nan 8.280 nan 0.000 0.542 143 Q N 0.580 119.980 119.800 -0.666 0.000 2.123 143 Q HA -0.065 4.277 4.340 0.004 0.000 0.199 143 Q C 2.269 178.119 176.000 -0.250 0.000 0.966 143 Q CA 1.259 56.715 55.803 -0.579 0.000 0.845 143 Q CB -0.113 28.279 28.738 -0.576 0.000 0.907 143 Q HN 0.565 nan 8.270 nan 0.000 0.439 144 R N 0.750 121.164 120.500 -0.143 0.000 2.073 144 R HA -0.133 4.209 4.340 0.004 0.000 0.234 144 R C 1.685 177.941 176.300 -0.074 0.000 1.134 144 R CA 1.485 57.544 56.100 -0.068 0.000 0.952 144 R CB -0.221 30.073 30.300 -0.010 0.000 0.850 144 R HN 0.235 nan 8.270 nan 0.000 0.433 145 D N 0.581 120.948 120.400 -0.055 0.000 2.116 145 D HA -0.187 4.455 4.640 0.004 0.000 0.193 145 D C 1.875 177.989 176.300 -0.310 0.000 0.998 145 D CA 1.518 55.471 54.000 -0.078 0.000 0.836 145 D CB -0.086 40.778 40.800 0.106 0.000 0.951 145 D HN 0.159 nan 8.370 nan 0.000 0.449 146 M N -0.468 118.870 119.600 -0.437 0.000 2.132 146 M HA -0.060 4.422 4.480 0.004 0.000 0.263 146 M C 2.139 178.256 176.300 -0.306 0.000 1.065 146 M CA 0.816 55.819 55.300 -0.494 0.000 1.122 146 M CB -0.042 32.322 32.600 -0.394 0.000 1.365 146 M HN 0.020 nan 8.290 nan 0.000 0.411 147 L N -0.152 120.952 121.223 -0.198 0.000 2.042 147 L HA -0.266 4.077 4.340 0.004 0.000 0.210 147 L C 2.408 179.234 176.870 -0.073 0.000 1.076 147 L CA 1.484 56.265 54.840 -0.099 0.000 0.749 147 L CB -0.603 41.447 42.059 -0.015 0.000 0.893 147 L HN 0.276 nan 8.230 nan 0.000 0.432 148 K N 0.111 120.467 120.400 -0.074 0.000 2.002 148 K HA -0.146 4.176 4.320 0.004 0.000 0.209 148 K C 2.042 178.616 176.600 -0.043 0.000 1.048 148 K CA 1.378 57.645 56.287 -0.033 0.000 0.930 148 K CB -0.210 32.280 32.500 -0.016 0.000 0.714 148 K HN 0.200 nan 8.250 nan 0.000 0.438 149 I N 1.194 121.707 120.570 -0.094 0.000 2.076 149 I HA -0.351 3.822 4.170 0.004 0.000 0.237 149 I C 2.525 178.589 176.117 -0.089 0.000 1.059 149 I CA 1.533 62.788 61.300 -0.074 0.000 1.317 149 I CB -0.378 37.558 38.000 -0.106 0.000 1.037 149 I HN 0.196 nan 8.210 nan 0.000 0.398 150 M N -0.072 119.402 119.600 -0.211 0.000 2.143 150 M HA -0.269 4.213 4.480 0.004 0.000 0.258 150 M C 2.523 178.736 176.300 -0.144 0.000 1.071 150 M CA 1.884 56.978 55.300 -0.343 0.000 1.088 150 M CB -0.657 31.411 32.600 -0.888 0.000 1.360 150 M HN 0.281 nan 8.290 nan 0.000 0.404 151 S N 0.183 115.894 115.700 0.017 0.000 2.355 151 S HA -0.111 4.361 4.470 0.004 0.000 0.222 151 S C 2.010 176.705 174.600 0.157 0.000 1.031 151 S CA 1.774 60.120 58.200 0.243 0.000 0.993 151 S CB -0.121 63.190 63.200 0.185 0.000 0.859 151 S HN 0.640 nan 8.310 nan 0.000 0.453 152 S N 0.308 116.057 115.700 0.080 0.000 2.425 152 S HA 0.225 4.697 4.470 0.004 0.000 0.225 152 S C 0.655 175.292 174.600 0.060 0.000 1.024 152 S CA 0.051 58.291 58.200 0.066 0.000 0.951 152 S CB -0.135 63.091 63.200 0.045 0.000 0.796 152 S HN 0.215 nan 8.310 nan 0.000 0.498 153 K N 1.348 121.777 120.400 0.049 0.000 2.110 153 K HA 0.353 4.675 4.320 0.004 0.000 0.263 153 K C 0.830 177.457 176.600 0.046 0.000 0.975 153 K CA -0.492 55.819 56.287 0.041 0.000 0.895 153 K CB 1.518 34.040 32.500 0.038 0.000 1.060 153 K HN 0.186 nan 8.250 nan 0.000 0.448 154 R N 1.600 122.115 120.500 0.025 0.000 2.119 154 R HA 0.115 4.457 4.340 0.004 0.000 0.222 154 R C 0.198 176.489 176.300 -0.016 0.000 1.088 154 R CA 0.985 57.098 56.100 0.021 0.000 0.984 154 R CB 0.400 30.700 30.300 0.000 0.000 0.884 154 R HN 0.481 nan 8.270 nan 0.000 0.447 155 M N 1.292 120.849 119.600 -0.071 0.000 2.190 155 M HA 0.287 4.770 4.480 0.004 0.000 0.312 155 M C -1.224 175.135 176.300 0.098 0.000 0.990 155 M CA -0.442 54.769 55.300 -0.148 0.000 0.927 155 M CB 2.393 34.596 32.600 -0.661 0.000 1.571 155 M HN -0.085 nan 8.290 nan 0.000 0.427 156 T N 1.981 116.711 114.554 0.294 0.000 2.886 156 T HA 0.550 4.903 4.350 0.004 0.000 0.292 156 T C -1.223 173.742 174.700 0.442 0.000 1.012 156 T CA -0.646 61.656 62.100 0.337 0.000 0.982 156 T CB 2.684 71.640 68.868 0.147 0.000 1.018 156 T HN 0.517 nan 8.240 nan 0.000 0.451 157 V N 2.840 122.998 119.914 0.407 0.000 2.483 157 V HA 0.563 4.685 4.120 0.004 0.000 0.297 157 V C -1.054 175.311 176.094 0.451 0.000 1.027 157 V CA -0.494 62.022 62.300 0.360 0.000 0.855 157 V CB 0.510 32.503 31.823 0.284 0.000 0.995 157 V HN 1.129 nan 8.190 nan 0.000 0.424 158 C N 6.040 125.556 119.300 0.360 0.000 2.322 158 C HA 0.523 4.985 4.460 0.004 0.000 0.324 158 C C 0.106 175.221 174.990 0.209 0.000 1.284 158 C CA -0.709 58.523 59.018 0.358 0.000 1.606 158 C CB 0.724 28.633 27.740 0.282 0.000 2.251 158 C HN 0.872 nan 8.230 nan 0.000 0.502 159 N N 3.748 122.497 118.700 0.082 0.000 2.589 159 N HA 0.541 5.284 4.740 0.004 0.000 0.232 159 N C -0.945 174.447 175.510 -0.197 0.000 1.015 159 N CA 0.024 52.923 53.050 -0.251 0.000 0.931 159 N CB 0.210 38.062 38.487 -1.057 0.000 1.150 159 N HN 0.628 nan 8.380 nan 0.000 0.512 160 L N 0.833 121.965 121.223 -0.153 0.000 2.313 160 L HA 0.571 4.913 4.340 0.004 0.000 0.268 160 L C 0.777 177.524 176.870 -0.206 0.000 1.010 160 L CA -0.997 53.758 54.840 -0.141 0.000 0.814 160 L CB 1.732 43.761 42.059 -0.049 0.000 1.304 160 L HN 0.423 nan 8.230 nan 0.000 0.441 161 S N 0.144 115.718 115.700 -0.209 0.000 2.713 161 S HA 0.598 5.070 4.470 0.004 0.000 0.283 161 S C -0.114 174.372 174.600 -0.190 0.000 1.161 161 S CA -0.970 57.096 58.200 -0.224 0.000 0.999 161 S CB 1.511 64.592 63.200 -0.200 0.000 1.039 161 S HN 0.522 nan 8.310 nan 0.000 0.548 162 R N 0.059 120.426 120.500 -0.221 0.000 2.574 162 R HA 0.363 4.705 4.340 0.004 0.000 0.266 162 R C 0.141 176.383 176.300 -0.098 0.000 1.157 162 R CA -0.620 55.378 56.100 -0.169 0.000 1.187 162 R CB -0.015 30.158 30.300 -0.211 0.000 1.179 162 R HN 0.759 nan 8.270 nan 0.000 0.600 163 Q N -1.200 118.579 119.800 -0.035 0.000 2.342 163 Q HA -0.207 4.135 4.340 0.004 0.000 0.196 163 Q C 1.079 177.107 176.000 0.046 0.000 0.629 163 Q CA 1.177 57.010 55.803 0.050 0.000 1.365 163 Q CB -1.519 27.326 28.738 0.179 0.000 1.406 163 Q HN 0.681 nan 8.270 nan 0.000 0.840 164 L N -0.492 120.732 121.223 0.001 0.000 2.270 164 L HA 0.107 4.449 4.340 0.004 0.000 0.210 164 L C 1.317 178.286 176.870 0.165 0.000 1.104 164 L CA 1.021 55.860 54.840 -0.002 0.000 0.804 164 L CB -0.136 41.812 42.059 -0.186 0.000 0.937 164 L HN 0.448 nan 8.230 nan 0.000 0.450 165 G N 1.620 110.495 108.800 0.126 0.000 2.291 165 G HA2 -0.284 3.678 3.960 0.004 0.000 0.271 165 G HA3 -0.284 3.678 3.960 0.004 0.000 0.271 165 G C 0.699 175.692 174.900 0.155 0.000 1.099 165 G CA 0.592 45.770 45.100 0.129 0.000 0.919 165 G HN 0.472 nan 8.290 nan 0.000 0.496 166 K N -1.208 119.286 120.400 0.157 0.000 2.288 166 K HA 0.086 4.408 4.320 0.004 0.000 0.201 166 K C 1.958 178.601 176.600 0.072 0.000 1.048 166 K CA 1.952 58.329 56.287 0.151 0.000 0.956 166 K CB -0.477 32.124 32.500 0.168 0.000 0.746 166 K HN 0.242 nan 8.250 nan 0.000 0.461 167 T N 0.661 115.249 114.554 0.057 0.000 2.915 167 T HA -0.103 4.249 4.350 0.004 0.000 0.269 167 T C 1.498 176.203 174.700 0.008 0.000 1.071 167 T CA 1.742 63.857 62.100 0.025 0.000 1.132 167 T CB -0.560 68.328 68.868 0.034 0.000 0.878 167 T HN 0.434 nan 8.240 nan 0.000 0.479 168 T N 1.520 116.087 114.554 0.021 0.000 2.708 168 T HA -0.084 4.269 4.350 0.004 0.000 0.266 168 T C 2.073 176.775 174.700 0.004 0.000 1.037 168 T CA 1.062 63.170 62.100 0.014 0.000 1.146 168 T CB -0.613 68.264 68.868 0.014 0.000 0.865 168 T HN 0.203 nan 8.240 nan 0.000 0.435 169 V N 1.267 121.171 119.914 -0.017 0.000 2.427 169 V HA -0.109 4.014 4.120 0.004 0.000 0.248 169 V C 2.434 178.536 176.094 0.014 0.000 1.051 169 V CA 1.327 63.613 62.300 -0.024 0.000 1.048 169 V CB -0.419 31.345 31.823 -0.098 0.000 0.666 169 V HN 0.350 nan 8.190 nan 0.000 0.456 170 V N 0.691 120.586 119.914 -0.032 0.000 2.343 170 V HA -0.203 3.920 4.120 0.004 0.000 0.247 170 V C 2.836 178.912 176.094 -0.030 0.000 1.051 170 V CA 2.056 64.296 62.300 -0.099 0.000 1.036 170 V CB -1.309 30.335 31.823 -0.298 0.000 0.654 170 V HN 0.632 nan 8.190 nan 0.000 0.451 171 A N 0.008 122.817 122.820 -0.017 0.000 1.902 171 A HA -0.183 4.140 4.320 0.004 0.000 0.217 171 A C 2.189 179.829 177.584 0.092 0.000 1.181 171 A CA 1.967 54.015 52.037 0.018 0.000 0.623 171 A CB -0.553 18.459 19.000 0.020 0.000 0.818 171 A HN 0.513 nan 8.150 nan 0.000 0.443 172 I N -1.995 118.647 120.570 0.120 0.000 2.179 172 I HA -0.237 3.935 4.170 0.004 0.000 0.242 172 I C 2.365 178.662 176.117 0.301 0.000 1.088 172 I CA 1.635 63.058 61.300 0.205 0.000 1.357 172 I CB -0.407 37.690 38.000 0.160 0.000 1.051 172 I HN 0.425 nan 8.210 nan 0.000 0.409 173 F N 1.743 121.755 119.950 0.104 0.000 2.095 173 F HA -0.219 4.311 4.527 0.003 0.000 0.298 173 F C 2.207 178.112 175.800 0.176 0.000 1.104 173 F CA 1.736 59.803 58.000 0.112 0.000 1.232 173 F CB -0.314 38.692 39.000 0.010 0.000 0.987 173 F HN -0.114 nan 8.300 nan 0.000 0.475 174 L N -0.429 120.820 121.223 0.044 0.000 2.156 174 L HA -0.110 4.233 4.340 0.004 0.000 0.208 174 L C 2.684 179.582 176.870 0.046 0.000 1.095 174 L CA 0.905 55.736 54.840 -0.015 0.000 0.770 174 L CB -1.112 40.957 42.059 0.016 0.000 0.914 174 L HN 0.214 nan 8.230 nan 0.000 0.439 175 A N -0.615 122.271 122.820 0.111 0.000 2.015 175 A HA -0.261 4.062 4.320 0.004 0.000 0.219 175 A C 2.085 179.748 177.584 0.132 0.000 1.163 175 A CA 1.705 53.835 52.037 0.155 0.000 0.646 175 A CB -0.666 18.483 19.000 0.250 0.000 0.806 175 A HN 0.500 nan 8.150 nan 0.000 0.448 176 H N -2.232 116.838 119.070 -0.000 0.000 2.372 176 H HA 0.003 4.561 4.556 0.003 0.000 0.301 176 H C 1.638 176.890 175.328 -0.126 0.000 1.065 176 H CA 1.619 57.552 56.048 -0.191 0.000 1.364 176 H CB -0.267 29.332 29.762 -0.272 0.000 1.406 176 H HN 0.394 nan 8.280 nan 0.000 0.521 177 F N 0.992 120.775 119.950 -0.277 0.000 2.069 177 F HA -0.210 4.319 4.527 0.003 0.000 0.298 177 F C 2.439 178.127 175.800 -0.188 0.000 1.113 177 F CA 2.026 59.857 58.000 -0.282 0.000 1.214 177 F CB -0.678 38.113 39.000 -0.348 0.000 0.978 177 F HN 0.164 nan 8.300 nan 0.000 0.474 178 V N -2.790 117.112 119.914 -0.021 0.000 2.970 178 V HA -0.169 3.954 4.120 0.004 0.000 0.260 178 V C 2.138 178.105 176.094 -0.211 0.000 1.100 178 V CA 1.442 63.685 62.300 -0.095 0.000 1.122 178 V CB -1.664 30.171 31.823 0.021 0.000 0.721 178 V HN 0.494 nan 8.190 nan 0.000 0.483 179 C N -0.213 118.895 119.300 -0.320 0.000 2.485 179 C HA 0.274 4.736 4.460 0.004 0.000 0.278 179 C C 1.924 176.418 174.990 -0.827 0.000 1.356 179 C CA 0.562 59.245 59.018 -0.559 0.000 1.747 179 C CB -1.166 26.130 27.740 -0.740 0.000 2.001 179 C HN 0.630 nan 8.230 nan 0.000 0.501 180 F N 0.542 120.227 119.950 -0.443 0.000 2.654 180 F HA 0.313 4.842 4.527 0.004 0.000 0.303 180 F C 0.546 176.141 175.800 -0.341 0.000 1.099 180 F CA 0.001 57.739 58.000 -0.436 0.000 1.270 180 F CB -0.090 38.447 39.000 -0.771 0.000 1.024 180 F HN 0.165 nan 8.300 nan 0.000 0.548 181 N N 1.388 119.931 118.700 -0.263 0.000 2.225 181 N HA 0.285 5.028 4.740 0.004 0.000 0.298 181 N C -1.065 174.326 175.510 -0.199 0.000 1.076 181 N CA -0.672 52.200 53.050 -0.296 0.000 0.792 181 N CB 2.514 40.607 38.487 -0.656 0.000 1.498 181 N HN 0.134 nan 8.380 nan 0.000 0.474 182 K N 0.216 120.543 120.400 -0.122 0.000 2.182 182 K HA 0.361 4.683 4.320 0.004 0.000 0.262 182 K C -0.788 175.781 176.600 -0.050 0.000 0.957 182 K CA -0.513 55.730 56.287 -0.072 0.000 0.842 182 K CB 1.355 33.829 32.500 -0.043 0.000 1.099 182 K HN 0.338 nan 8.250 nan 0.000 0.438 183 D N 1.008 121.392 120.400 -0.026 0.000 2.723 183 D HA -0.134 4.508 4.640 0.004 0.000 0.236 183 D C -1.042 175.276 176.300 0.031 0.000 1.138 183 D CA 1.123 55.126 54.000 0.005 0.000 0.676 183 D CB -0.647 40.155 40.800 0.004 0.000 1.069 183 D HN 0.479 nan 8.370 nan 0.000 0.430 184 K N 0.241 120.664 120.400 0.039 0.000 2.307 184 K HA 0.655 4.977 4.320 0.004 0.000 0.263 184 K C -0.239 176.479 176.600 0.197 0.000 0.973 184 K CA -0.366 55.996 56.287 0.125 0.000 0.846 184 K CB 1.894 34.456 32.500 0.104 0.000 1.100 184 K HN 0.168 nan 8.250 nan 0.000 0.438 185 A N 2.972 125.932 122.820 0.234 0.000 2.276 185 A HA 0.532 4.854 4.320 0.004 0.000 0.300 185 A C -0.562 177.219 177.584 0.328 0.000 1.235 185 A CA -0.581 51.624 52.037 0.280 0.000 0.867 185 A CB 0.442 19.621 19.000 0.298 0.000 1.137 185 A HN 0.462 nan 8.150 nan 0.000 0.527 186 V N 1.935 121.979 119.914 0.216 0.000 2.547 186 V HA 0.771 4.893 4.120 0.004 0.000 0.299 186 V C 0.745 176.705 176.094 -0.223 0.000 1.040 186 V CA -0.097 62.220 62.300 0.029 0.000 0.913 186 V CB 1.907 33.755 31.823 0.042 0.000 0.992 186 V HN 1.116 nan 8.190 nan 0.000 0.449 187 G N 3.671 112.058 108.800 -0.688 0.000 2.590 187 G HA2 0.729 4.691 3.960 0.004 0.000 0.310 187 G HA3 0.729 4.691 3.960 0.004 0.000 0.310 187 G C -1.116 173.576 174.900 -0.347 0.000 1.347 187 G CA -0.537 43.993 45.100 -0.950 0.000 0.963 187 G HN 0.599 nan 8.290 nan 0.000 0.494 188 I N 2.567 123.124 120.570 -0.022 0.000 2.321 188 I HA 0.367 4.539 4.170 0.004 0.000 0.291 188 I C -0.244 175.949 176.117 0.127 0.000 0.998 188 I CA -0.468 60.899 61.300 0.111 0.000 1.227 188 I CB 1.460 39.555 38.000 0.158 0.000 1.368 188 I HN 0.096 nan 8.210 nan 0.000 0.466 189 L N 6.149 127.414 121.223 0.071 0.000 2.333 189 L HA 0.976 5.318 4.340 0.004 0.000 0.269 189 L C -0.093 176.800 176.870 0.038 0.000 1.010 189 L CA -0.581 54.306 54.840 0.079 0.000 0.818 189 L CB 1.871 43.968 42.059 0.063 0.000 1.306 189 L HN 0.724 nan 8.230 nan 0.000 0.430 190 A N -0.511 122.342 122.820 0.056 0.000 2.564 190 A HA 0.309 4.631 4.320 0.004 0.000 0.291 190 A C 0.210 177.812 177.584 0.030 0.000 1.102 190 A CA -0.470 51.595 52.037 0.047 0.000 0.660 190 A CB 0.727 19.788 19.000 0.102 0.000 1.283 190 A HN 0.817 nan 8.150 nan 0.000 0.430 191 H N 0.672 119.658 119.070 -0.139 0.000 2.265 191 H HA -0.076 4.483 4.556 0.004 0.000 0.295 191 H C 0.145 175.427 175.328 -0.077 0.000 1.084 191 H CA 2.294 58.189 56.048 -0.255 0.000 1.261 191 H CB 0.146 29.532 29.762 -0.627 0.000 1.360 191 H HN 0.588 nan 8.280 nan 0.000 0.487 192 K N -1.514 119.040 120.400 0.257 0.000 2.328 192 K HA 0.429 4.752 4.320 0.004 0.000 0.246 192 K C 1.177 177.846 176.600 0.114 0.000 0.955 192 K CA -0.324 56.078 56.287 0.191 0.000 0.817 192 K CB 1.623 34.240 32.500 0.195 0.000 1.208 192 K HN 0.046 nan 8.250 nan 0.000 0.432 193 G N 0.889 109.738 108.800 0.082 0.000 2.499 193 G HA2 -0.313 3.649 3.960 0.004 0.000 0.221 193 G HA3 -0.313 3.649 3.960 0.004 0.000 0.221 193 G C 1.395 176.320 174.900 0.041 0.000 1.109 193 G CA 1.282 46.412 45.100 0.050 0.000 0.749 193 G HN 0.727 nan 8.290 nan 0.000 0.568 194 S N 0.715 116.447 115.700 0.054 0.000 2.368 194 S HA -0.124 4.348 4.470 0.004 0.000 0.225 194 S C 2.349 176.980 174.600 0.051 0.000 1.030 194 S CA 1.592 59.818 58.200 0.044 0.000 0.999 194 S CB -0.398 62.829 63.200 0.045 0.000 0.844 194 S HN 0.389 nan 8.310 nan 0.000 0.459 195 M N 1.688 121.335 119.600 0.079 0.000 2.229 195 M HA 0.022 4.504 4.480 0.004 0.000 0.264 195 M C 2.395 178.750 176.300 0.091 0.000 1.063 195 M CA 1.143 56.498 55.300 0.092 0.000 1.114 195 M CB -0.628 32.055 32.600 0.138 0.000 1.387 195 M HN 0.290 nan 8.290 nan 0.000 0.420 196 S N 0.818 116.567 115.700 0.082 0.000 2.387 196 S HA -0.004 4.468 4.470 0.004 0.000 0.226 196 S C 2.162 176.782 174.600 0.032 0.000 1.026 196 S CA 1.212 59.457 58.200 0.076 0.000 0.972 196 S CB -0.275 62.962 63.200 0.063 0.000 0.814 196 S HN 0.558 nan 8.310 nan 0.000 0.477 197 A N 1.955 124.780 122.820 0.008 0.000 1.969 197 A HA -0.148 4.174 4.320 0.004 0.000 0.218 197 A C 2.048 179.624 177.584 -0.013 0.000 1.169 197 A CA 1.561 53.585 52.037 -0.022 0.000 0.635 197 A CB -0.513 18.472 19.000 -0.024 0.000 0.810 197 A HN 0.726 nan 8.150 nan 0.000 0.445 198 E N -0.081 120.127 120.200 0.013 0.000 2.152 198 E HA -0.086 4.267 4.350 0.004 0.000 0.192 198 E C 1.577 178.186 176.600 0.016 0.000 0.983 198 E CA 1.389 57.798 56.400 0.016 0.000 0.818 198 E CB -0.323 29.395 29.700 0.029 0.000 0.758 198 E HN 0.271 nan 8.360 nan 0.000 0.467 199 V N 1.378 121.311 119.914 0.032 0.000 2.427 199 V HA -0.201 3.921 4.120 0.004 0.000 0.248 199 V C 2.409 178.495 176.094 -0.014 0.000 1.051 199 V CA 1.407 63.721 62.300 0.023 0.000 1.048 199 V CB -0.454 31.414 31.823 0.075 0.000 0.666 199 V HN 0.289 nan 8.190 nan 0.000 0.456 200 L N 0.745 121.953 121.223 -0.026 0.000 2.056 200 L HA -0.142 4.200 4.340 0.004 0.000 0.207 200 L C 2.262 179.072 176.870 -0.100 0.000 1.078 200 L CA 2.274 57.069 54.840 -0.075 0.000 0.749 200 L CB -1.032 40.964 42.059 -0.105 0.000 0.901 200 L HN 0.457 nan 8.230 nan 0.000 0.433 201 D N -0.404 119.952 120.400 -0.074 0.000 2.104 201 D HA -0.262 4.380 4.640 0.004 0.000 0.194 201 D C 2.030 178.320 176.300 -0.017 0.000 0.994 201 D CA 1.345 55.310 54.000 -0.057 0.000 0.830 201 D CB 0.022 40.809 40.800 -0.022 0.000 0.959 201 D HN 0.396 nan 8.370 nan 0.000 0.452 202 R N -0.322 120.176 120.500 -0.003 0.000 2.096 202 R HA -0.072 4.270 4.340 0.004 0.000 0.235 202 R C 2.438 178.751 176.300 0.022 0.000 1.127 202 R CA 1.476 57.586 56.100 0.017 0.000 0.968 202 R CB -0.580 29.727 30.300 0.013 0.000 0.861 202 R HN 0.284 nan 8.270 nan 0.000 0.440 203 T N 1.358 115.911 114.554 -0.002 0.000 2.867 203 T HA -0.067 4.285 4.350 0.004 0.000 0.268 203 T C 1.680 176.401 174.700 0.035 0.000 1.057 203 T CA 1.088 63.195 62.100 0.012 0.000 1.136 203 T CB 0.040 68.896 68.868 -0.020 0.000 0.874 203 T HN 0.322 nan 8.240 nan 0.000 0.466 204 K N 1.317 121.712 120.400 -0.009 0.000 2.057 204 K HA -0.044 4.278 4.320 0.004 0.000 0.206 204 K C 2.506 179.265 176.600 0.264 0.000 1.050 204 K CA 1.006 57.342 56.287 0.082 0.000 0.935 204 K CB -0.220 32.178 32.500 -0.169 0.000 0.715 204 K HN 0.382 nan 8.250 nan 0.000 0.439 205 Q N 0.457 120.352 119.800 0.158 0.000 2.181 205 Q HA -0.117 4.225 4.340 0.004 0.000 0.205 205 Q C 2.076 178.132 176.000 0.092 0.000 0.980 205 Q CA 1.453 57.332 55.803 0.126 0.000 0.862 205 Q CB -0.154 28.636 28.738 0.086 0.000 0.905 205 Q HN 0.374 nan 8.270 nan 0.000 0.429 206 A N 0.149 123.024 122.820 0.092 0.000 2.014 206 A HA -0.072 4.250 4.320 0.004 0.000 0.218 206 A C 1.866 179.507 177.584 0.094 0.000 1.163 206 A CA 0.732 52.814 52.037 0.075 0.000 0.652 206 A CB -0.230 18.818 19.000 0.081 0.000 0.808 206 A HN 0.283 nan 8.150 nan 0.000 0.449 207 I N -0.973 119.684 120.570 0.145 0.000 2.400 207 I HA -0.141 4.031 4.170 0.004 0.000 0.248 207 I C 2.330 178.501 176.117 0.089 0.000 1.109 207 I CA 0.901 62.295 61.300 0.157 0.000 1.425 207 I CB -0.407 37.750 38.000 0.262 0.000 1.094 207 I HN 0.346 nan 8.210 nan 0.000 0.425 208 E N 0.732 120.992 120.200 0.100 0.000 2.130 208 E HA -0.235 4.117 4.350 0.004 0.000 0.196 208 E C 1.754 178.310 176.600 -0.074 0.000 0.998 208 E CA 1.227 57.602 56.400 -0.041 0.000 0.806 208 E CB -0.014 29.669 29.700 -0.029 0.000 0.738 208 E HN 0.253 nan 8.360 nan 0.000 0.459 209 L N 0.608 121.805 121.223 -0.043 0.000 2.599 209 L HA 0.066 4.408 4.340 0.004 0.000 0.230 209 L C 0.620 177.480 176.870 -0.017 0.000 1.141 209 L CA 0.645 55.452 54.840 -0.055 0.000 0.877 209 L CB -0.467 41.564 42.059 -0.046 0.000 1.009 209 L HN 0.040 nan 8.230 nan 0.000 0.447 210 L N 1.640 122.860 121.223 -0.006 0.000 2.439 210 L HA 0.193 4.536 4.340 0.004 0.000 0.269 210 L C -1.777 175.089 176.870 -0.007 0.000 1.179 210 L CA -1.611 53.230 54.840 0.002 0.000 0.828 210 L CB 0.103 42.162 42.059 -0.000 0.000 1.106 210 L HN -0.034 nan 8.230 nan 0.000 0.467 211 P HA 0.069 nan 4.420 nan 0.000 0.274 211 P C -0.453 176.873 177.300 0.044 0.000 1.231 211 P CA -0.385 62.761 63.100 0.077 0.000 0.790 211 P CB 0.961 32.799 31.700 0.230 0.000 0.951 212 D N 1.093 121.555 120.400 0.104 0.000 2.191 212 D HA -0.219 4.423 4.640 0.004 0.000 0.195 212 D C 1.448 177.867 176.300 0.199 0.000 1.003 212 D CA 1.668 55.743 54.000 0.125 0.000 0.867 212 D CB -0.831 40.056 40.800 0.145 0.000 0.926 212 D HN 0.587 nan 8.370 nan 0.000 0.450 213 F N -0.802 119.205 119.950 0.096 0.000 2.407 213 F HA 0.117 4.646 4.527 0.004 0.000 0.299 213 F C 1.552 177.517 175.800 0.276 0.000 1.097 213 F CA 0.561 58.610 58.000 0.082 0.000 1.422 213 F CB -0.284 38.441 39.000 -0.459 0.000 1.067 213 F HN -0.067 nan 8.300 nan 0.000 0.539 214 L N -0.076 120.829 121.223 -0.530 0.000 2.556 214 L HA 0.167 4.509 4.340 0.004 0.000 0.226 214 L C 1.002 177.783 176.870 -0.148 0.000 1.089 214 L CA 0.048 54.672 54.840 -0.362 0.000 0.864 214 L CB -0.207 41.515 42.059 -0.563 0.000 1.067 214 L HN 0.155 nan 8.230 nan 0.000 0.477 215 Q N 1.842 121.591 119.800 -0.086 0.000 2.295 215 Q HA 0.242 4.584 4.340 0.004 0.000 0.259 215 Q C -2.265 173.716 176.000 -0.031 0.000 0.976 215 Q CA -1.833 53.938 55.803 -0.053 0.000 0.923 215 Q CB 1.395 30.106 28.738 -0.044 0.000 1.185 215 Q HN -0.029 nan 8.270 nan 0.000 0.410 216 P HA 0.150 nan 4.420 nan 0.000 0.277 216 P C -0.659 176.615 177.300 -0.044 0.000 1.271 216 P CA -0.383 62.690 63.100 -0.046 0.000 0.795 216 P CB 0.532 32.191 31.700 -0.068 0.000 1.101 217 G N 0.230 109.006 108.800 -0.040 0.000 2.415 217 G HA2 0.426 4.388 3.960 0.004 0.000 0.269 217 G HA3 0.426 4.388 3.960 0.004 0.000 0.269 217 G C -0.587 174.267 174.900 -0.077 0.000 1.209 217 G CA -0.221 44.852 45.100 -0.046 0.000 0.835 217 G HN 0.265 nan 8.290 nan 0.000 0.534 218 I N 1.896 122.367 120.570 -0.165 0.000 2.371 218 I HA 0.115 4.287 4.170 0.004 0.000 0.290 218 I C 1.027 176.991 176.117 -0.255 0.000 1.028 218 I CA 0.077 61.196 61.300 -0.302 0.000 1.345 218 I CB 1.831 39.366 38.000 -0.775 0.000 1.407 218 I HN 0.229 nan 8.210 nan 0.000 0.501 219 V N 4.195 124.044 119.914 -0.108 0.000 3.565 219 V HA 0.277 4.400 4.120 0.004 0.000 0.260 219 V C 0.319 176.459 176.094 0.075 0.000 1.231 219 V CA 0.625 62.938 62.300 0.021 0.000 1.100 219 V CB -0.379 31.465 31.823 0.036 0.000 0.807 219 V HN 0.693 nan 8.190 nan 0.000 0.454 220 E N -0.928 119.275 120.200 0.004 0.000 2.388 220 E HA 0.201 4.553 4.350 0.004 0.000 0.289 220 E C -2.001 174.702 176.600 0.171 0.000 0.944 220 E CA -0.322 56.154 56.400 0.126 0.000 0.792 220 E CB 1.654 31.421 29.700 0.111 0.000 1.239 220 E HN 0.270 nan 8.360 nan 0.000 0.412 221 W N 5.997 127.298 121.300 0.002 0.000 2.104 221 W HA 0.280 4.941 4.660 0.003 0.000 0.291 221 W C -0.776 175.782 176.519 0.064 0.000 0.936 221 W CA -0.357 56.988 57.345 -0.001 0.000 1.856 221 W CB 0.474 29.942 29.460 0.013 0.000 2.036 221 W HN 0.385 nan 8.180 nan 0.000 0.393 222 N N 1.750 120.431 118.700 -0.031 0.000 2.413 222 N HA 0.125 4.867 4.740 0.004 0.000 0.266 222 N C 0.995 176.411 175.510 -0.156 0.000 1.238 222 N CA -0.089 52.935 53.050 -0.043 0.000 0.972 222 N CB 1.315 39.785 38.487 -0.029 0.000 1.210 222 N HN 0.184 nan 8.380 nan 0.000 0.547 223 K N -0.076 120.271 120.400 -0.088 0.000 2.243 223 K HA 0.065 4.388 4.320 0.004 0.000 0.201 223 K C 1.337 177.863 176.600 -0.124 0.000 1.051 223 K CA 0.650 56.878 56.287 -0.100 0.000 0.970 223 K CB -0.069 32.406 32.500 -0.041 0.000 0.755 223 K HN 0.658 nan 8.250 nan 0.000 0.465 224 G N -0.343 108.383 108.800 -0.122 0.000 3.159 224 G HA2 0.089 4.051 3.960 0.004 0.000 0.232 224 G HA3 0.089 4.051 3.960 0.004 0.000 0.232 224 G C -0.269 174.520 174.900 -0.185 0.000 1.116 224 G CA 0.310 45.318 45.100 -0.153 0.000 0.767 224 G HN 0.319 nan 8.290 nan 0.000 0.547 225 S N -0.717 114.884 115.700 -0.165 0.000 2.611 225 S HA 0.651 5.123 4.470 0.004 0.000 0.270 225 S C -1.276 173.227 174.600 -0.161 0.000 1.131 225 S CA -0.675 57.440 58.200 -0.142 0.000 0.826 225 S CB 1.285 64.438 63.200 -0.078 0.000 1.095 225 S HN 0.930 nan 8.310 nan 0.000 0.461 226 I N -1.473 119.019 120.570 -0.130 0.000 2.913 226 I HA 0.906 5.078 4.170 0.004 0.000 0.302 226 I C -1.174 174.933 176.117 -0.017 0.000 1.246 226 I CA -0.681 60.548 61.300 -0.118 0.000 1.010 226 I CB 2.151 39.986 38.000 -0.274 0.000 1.259 226 I HN 0.972 nan 8.210 nan 0.000 0.434 227 E N 4.404 124.617 120.200 0.023 0.000 2.314 227 E HA 0.723 5.075 4.350 0.004 0.000 0.272 227 E C -1.981 174.637 176.600 0.029 0.000 0.884 227 E CA -0.774 55.647 56.400 0.035 0.000 0.753 227 E CB 2.474 32.201 29.700 0.044 0.000 1.213 227 E HN 0.762 nan 8.360 nan 0.000 0.432 228 L N 2.329 123.563 121.223 0.019 0.000 2.303 228 L HA 0.399 4.741 4.340 0.004 0.000 0.266 228 L C 0.712 177.577 176.870 -0.009 0.000 1.011 228 L CA -0.866 53.974 54.840 -0.000 0.000 0.818 228 L CB 1.424 43.478 42.059 -0.008 0.000 1.326 228 L HN 0.724 nan 8.230 nan 0.000 0.435 229 D N -0.733 119.654 120.400 -0.021 0.000 2.265 229 D HA -0.233 4.409 4.640 0.004 0.000 0.208 229 D C 0.953 177.234 176.300 -0.031 0.000 0.977 229 D CA 1.445 55.432 54.000 -0.022 0.000 0.871 229 D CB -0.530 40.252 40.800 -0.029 0.000 0.925 229 D HN 0.708 nan 8.370 nan 0.000 0.485 230 N N -1.013 117.663 118.700 -0.040 0.000 2.421 230 N HA 0.042 4.784 4.740 0.004 0.000 0.201 230 N C 1.395 176.886 175.510 -0.031 0.000 1.198 230 N CA 0.260 53.282 53.050 -0.046 0.000 0.838 230 N CB 0.077 38.528 38.487 -0.061 0.000 1.011 230 N HN 0.324 nan 8.380 nan 0.000 0.463 231 G N 0.116 108.907 108.800 -0.015 0.000 2.245 231 G HA2 -0.348 3.614 3.960 0.004 0.000 0.264 231 G HA3 -0.348 3.614 3.960 0.004 0.000 0.264 231 G C 0.191 175.100 174.900 0.015 0.000 0.985 231 G CA 0.517 45.618 45.100 0.001 0.000 0.625 231 G HN 0.481 nan 8.290 nan 0.000 0.536 232 S N 0.111 115.813 115.700 0.003 0.000 2.600 232 S HA 0.698 5.170 4.470 0.004 0.000 0.265 232 S C 0.430 175.060 174.600 0.050 0.000 1.325 232 S CA 0.491 58.707 58.200 0.027 0.000 1.002 232 S CB 1.670 64.865 63.200 -0.009 0.000 0.921 232 S HN 1.829 nan 8.310 nan 0.000 0.554 233 S N -0.061 115.692 115.700 0.088 0.000 2.615 233 S HA 0.755 5.227 4.470 0.004 0.000 0.269 233 S C -1.401 173.261 174.600 0.103 0.000 1.161 233 S CA -0.998 57.252 58.200 0.084 0.000 0.817 233 S CB 0.636 63.894 63.200 0.096 0.000 1.131 233 S HN 0.580 nan 8.310 nan 0.000 0.467 234 I N 0.346 120.954 120.570 0.063 0.000 2.656 234 I HA 0.706 4.878 4.170 0.004 0.000 0.292 234 I C 0.020 176.159 176.117 0.036 0.000 1.144 234 I CA -0.766 60.564 61.300 0.050 0.000 1.038 234 I CB 2.435 40.434 38.000 -0.003 0.000 1.244 234 I HN 0.982 nan 8.210 nan 0.000 0.420 235 G N 3.214 112.072 108.800 0.096 0.000 2.571 235 G HA2 0.755 4.718 3.960 0.004 0.000 0.304 235 G HA3 0.755 4.718 3.960 0.004 0.000 0.304 235 G C -1.380 173.437 174.900 -0.138 0.000 1.314 235 G CA -0.673 44.419 45.100 -0.014 0.000 0.975 235 G HN 0.754 nan 8.290 nan 0.000 0.485 236 A N 0.980 123.574 122.820 -0.377 0.000 2.274 236 A HA 0.820 5.142 4.320 0.004 0.000 0.309 236 A C -1.270 176.033 177.584 -0.469 0.000 1.226 236 A CA -0.420 51.471 52.037 -0.244 0.000 0.853 236 A CB 0.355 19.264 19.000 -0.152 0.000 1.146 236 A HN 0.617 nan 8.150 nan 0.000 0.518 237 Y N 0.340 120.657 120.300 0.028 0.000 2.605 237 Y HA 0.616 5.169 4.550 0.004 0.000 0.343 237 Y C 0.426 176.350 175.900 0.040 0.000 1.036 237 Y CA -0.724 57.406 58.100 0.051 0.000 1.065 237 Y CB 2.176 40.693 38.460 0.095 0.000 1.288 237 Y HN 0.770 nan 8.280 nan 0.000 0.481 238 A N 1.117 124.054 122.820 0.195 0.000 2.260 238 A HA 0.426 4.749 4.320 0.004 0.000 0.312 238 A C 0.122 177.761 177.584 0.091 0.000 1.321 238 A CA -0.559 51.543 52.037 0.108 0.000 0.928 238 A CB 0.017 19.062 19.000 0.074 0.000 1.158 238 A HN 0.674 nan 8.150 nan 0.000 0.542 239 S N 2.559 118.293 115.700 0.057 0.000 3.631 239 S HA 0.215 4.687 4.470 0.004 0.000 0.431 239 S C 0.525 175.117 174.600 -0.014 0.000 1.132 239 S CA 0.920 59.134 58.200 0.023 0.000 1.188 239 S CB -0.857 62.341 63.200 -0.003 0.000 0.805 239 S HN 2.019 nan 8.310 nan 0.000 0.526 240 S N 4.325 120.023 115.700 -0.004 0.000 2.552 240 S HA 0.554 5.026 4.470 0.004 0.000 0.272 240 S C -2.661 171.919 174.600 -0.033 0.000 1.150 240 S CA -1.178 57.006 58.200 -0.026 0.000 0.849 240 S CB 1.360 64.559 63.200 -0.001 0.000 1.113 240 S HN 0.312 nan 8.310 nan 0.000 0.458 241 P HA -0.094 nan 4.420 nan 0.000 0.215 241 P C 0.567 177.835 177.300 -0.054 0.000 1.157 241 P CA 1.607 64.669 63.100 -0.064 0.000 0.874 241 P CB -0.103 31.557 31.700 -0.067 0.000 0.790 242 D N -0.566 119.813 120.400 -0.035 0.000 2.123 242 D HA -0.153 4.489 4.640 0.004 0.000 0.196 242 D C 2.028 178.304 176.300 -0.040 0.000 0.992 242 D CA 1.658 55.640 54.000 -0.031 0.000 0.833 242 D CB -1.109 39.689 40.800 -0.004 0.000 0.954 242 D HN 0.082 nan 8.370 nan 0.000 0.455 243 A N 0.583 123.397 122.820 -0.009 0.000 1.908 243 A HA -0.168 4.154 4.320 0.004 0.000 0.218 243 A C 2.490 179.983 177.584 -0.152 0.000 1.181 243 A CA 1.574 53.589 52.037 -0.037 0.000 0.627 243 A CB -0.760 18.280 19.000 0.066 0.000 0.818 243 A HN 0.177 nan 8.150 nan 0.000 0.445 244 V N -0.403 119.460 119.914 -0.086 0.000 2.379 244 V HA -0.194 3.928 4.120 0.004 0.000 0.245 244 V C 2.558 178.525 176.094 -0.211 0.000 1.044 244 V CA 2.084 64.319 62.300 -0.108 0.000 1.036 244 V CB -0.774 31.024 31.823 -0.041 0.000 0.664 244 V HN 0.507 nan 8.190 nan 0.000 0.453 245 R N 0.354 120.760 120.500 -0.157 0.000 2.153 245 R HA 0.030 4.372 4.340 0.004 0.000 0.218 245 R C 2.060 178.258 176.300 -0.171 0.000 1.072 245 R CA 0.978 56.986 56.100 -0.152 0.000 0.990 245 R CB -0.413 29.824 30.300 -0.104 0.000 0.889 245 R HN 0.545 nan 8.270 nan 0.000 0.452 246 G N 0.357 109.053 108.800 -0.174 0.000 3.262 246 G HA2 0.022 3.984 3.960 0.004 0.000 0.228 246 G HA3 0.022 3.984 3.960 0.004 0.000 0.228 246 G C -0.098 174.663 174.900 -0.230 0.000 1.197 246 G CA -0.128 44.881 45.100 -0.151 0.000 0.819 246 G HN 0.150 nan 8.290 nan 0.000 0.531 247 N N -1.067 117.396 118.700 -0.394 0.000 2.853 247 N HA 0.359 5.101 4.740 0.004 0.000 0.258 247 N C -1.176 173.995 175.510 -0.565 0.000 1.444 247 N CA -0.576 52.125 53.050 -0.582 0.000 0.837 247 N CB 1.680 39.456 38.487 -1.185 0.000 1.489 247 N HN -0.129 nan 8.380 nan 0.000 0.529 248 S N 0.603 116.001 115.700 -0.504 0.000 2.204 248 S HA 0.378 4.850 4.470 0.004 0.000 0.178 248 S C -0.416 174.102 174.600 -0.137 0.000 1.493 248 S CA -0.591 57.446 58.200 -0.272 0.000 1.266 248 S CB -0.405 62.722 63.200 -0.123 0.000 1.232 248 S HN 0.324 nan 8.310 nan 0.000 0.406 249 F N 1.354 121.296 119.950 -0.013 0.000 2.602 249 F HA 0.160 4.690 4.527 0.004 0.000 0.367 249 F C 1.552 177.380 175.800 0.045 0.000 1.126 249 F CA -0.398 57.613 58.000 0.018 0.000 1.321 249 F CB 0.611 39.610 39.000 -0.002 0.000 1.094 249 F HN 0.479 nan 8.300 nan 0.000 0.594 250 A N 4.076 127.079 122.820 0.304 0.000 2.197 250 A HA 0.268 4.590 4.320 0.004 0.000 0.210 250 A C 0.362 178.065 177.584 0.199 0.000 1.180 250 A CA 0.285 52.465 52.037 0.239 0.000 0.846 250 A CB 0.352 19.527 19.000 0.292 0.000 0.884 250 A HN 0.716 nan 8.150 nan 0.000 0.487 251 M N 0.327 120.017 119.600 0.150 0.000 2.365 251 M HA 0.489 4.972 4.480 0.004 0.000 0.287 251 M C -2.470 173.819 176.300 -0.017 0.000 1.154 251 M CA -0.351 54.943 55.300 -0.010 0.000 0.941 251 M CB 1.899 34.285 32.600 -0.357 0.000 1.704 251 M HN 0.105 nan 8.290 nan 0.000 0.479 252 I N 4.099 124.683 120.570 0.023 0.000 2.465 252 I HA 0.353 4.526 4.170 0.004 0.000 0.291 252 I C -1.578 174.594 176.117 0.091 0.000 1.014 252 I CA -0.819 60.480 61.300 -0.001 0.000 1.093 252 I CB 2.106 40.154 38.000 0.081 0.000 1.267 252 I HN 0.588 nan 8.210 nan 0.000 0.431 253 Y N 7.568 127.849 120.300 -0.032 0.000 2.328 253 Y HA 0.652 5.204 4.550 0.003 0.000 0.337 253 Y C -1.028 174.899 175.900 0.045 0.000 0.966 253 Y CA -0.906 57.209 58.100 0.024 0.000 1.136 253 Y CB 1.093 39.566 38.460 0.021 0.000 1.170 253 Y HN 0.384 nan 8.280 nan 0.000 0.470 254 I N 6.630 126.800 120.570 -0.667 0.000 2.359 254 I HA 0.256 4.428 4.170 0.004 0.000 0.284 254 I C -0.543 175.102 176.117 -0.786 0.000 1.018 254 I CA -0.574 60.418 61.300 -0.513 0.000 1.173 254 I CB 1.364 39.283 38.000 -0.136 0.000 1.326 254 I HN 0.615 nan 8.210 nan 0.000 0.462 255 E N 6.786 126.585 120.200 -0.668 0.000 2.146 255 E HA 0.188 4.540 4.350 0.004 0.000 0.282 255 E C -0.765 175.783 176.600 -0.086 0.000 0.989 255 E CA -0.173 56.038 56.400 -0.316 0.000 0.799 255 E CB 0.648 30.385 29.700 0.061 0.000 1.088 255 E HN 0.627 nan 8.360 nan 0.000 0.397 256 D N 2.315 122.672 120.400 -0.072 0.000 2.895 256 D HA -0.198 4.445 4.640 0.004 0.000 0.197 256 D C 1.010 177.262 176.300 -0.080 0.000 0.971 256 D CA 0.633 54.674 54.000 0.068 0.000 0.997 256 D CB -1.923 39.122 40.800 0.408 0.000 1.049 256 D HN 0.507 nan 8.370 nan 0.000 0.450 257 C N 1.340 120.477 119.300 -0.272 0.000 2.284 257 C HA -0.346 4.116 4.460 0.004 0.000 0.254 257 C C 2.969 177.786 174.990 -0.288 0.000 1.073 257 C CA 3.241 61.992 59.018 -0.444 0.000 1.836 257 C CB -1.258 26.109 27.740 -0.622 0.000 1.997 257 C HN 0.703 nan 8.230 nan 0.000 0.414 258 A N -1.032 121.541 122.820 -0.412 0.000 2.042 258 A HA -0.135 4.187 4.320 0.004 0.000 0.222 258 A C 1.567 179.138 177.584 -0.021 0.000 1.167 258 A CA 2.008 53.866 52.037 -0.298 0.000 0.649 258 A CB -0.709 18.073 19.000 -0.363 0.000 0.809 258 A HN 1.038 nan 8.150 nan 0.000 0.457 259 F N -1.488 118.400 119.950 -0.104 0.000 2.791 259 F HA 0.572 5.102 4.527 0.003 0.000 0.308 259 F C -0.382 175.510 175.800 0.155 0.000 1.138 259 F CA -1.024 56.987 58.000 0.018 0.000 1.294 259 F CB 0.231 39.218 39.000 -0.021 0.000 0.975 259 F HN -0.062 nan 8.300 nan 0.000 0.512 260 I N 3.661 124.139 120.570 -0.153 0.000 2.307 260 I HA 0.333 4.505 4.170 0.004 0.000 0.289 260 I C -2.264 173.823 176.117 -0.050 0.000 1.021 260 I CA -2.132 59.030 61.300 -0.230 0.000 1.224 260 I CB 0.907 38.863 38.000 -0.073 0.000 1.376 260 I HN -0.009 nan 8.210 nan 0.000 0.470 261 P HA 0.050 nan 4.420 nan 0.000 0.267 261 P C -0.529 176.754 177.300 -0.028 0.000 1.209 261 P CA 0.155 63.233 63.100 -0.038 0.000 0.763 261 P CB 0.222 31.878 31.700 -0.073 0.000 0.816 262 N N 1.406 120.130 118.700 0.040 0.000 2.756 262 N HA -0.237 4.505 4.740 0.004 0.000 0.248 262 N C 0.292 175.805 175.510 0.004 0.000 1.062 262 N CA 0.340 53.412 53.050 0.037 0.000 0.696 262 N CB -2.004 36.485 38.487 0.004 0.000 0.946 262 N HN 0.421 nan 8.380 nan 0.000 0.548 263 F N 1.051 120.897 119.950 -0.174 0.000 2.269 263 F HA -0.118 4.411 4.527 0.003 0.000 0.301 263 F C 2.451 178.176 175.800 -0.125 0.000 1.082 263 F CA 1.755 59.571 58.000 -0.306 0.000 1.360 263 F CB -0.114 38.356 39.000 -0.883 0.000 1.041 263 F HN 0.375 nan 8.300 nan 0.000 0.512 264 H N 0.105 119.093 119.070 -0.137 0.000 2.387 264 H HA -0.160 4.398 4.556 0.004 0.000 0.299 264 H C 1.923 177.214 175.328 -0.061 0.000 1.099 264 H CA 2.329 58.364 56.048 -0.021 0.000 1.315 264 H CB -0.507 29.296 29.762 0.067 0.000 1.380 264 H HN 0.203 nan 8.280 nan 0.000 0.513 265 D N -0.869 119.444 120.400 -0.146 0.000 2.097 265 D HA -0.104 4.539 4.640 0.004 0.000 0.197 265 D C 2.355 178.515 176.300 -0.234 0.000 0.984 265 D CA 1.515 55.405 54.000 -0.183 0.000 0.826 265 D CB -0.275 40.469 40.800 -0.094 0.000 0.973 265 D HN 0.325 nan 8.370 nan 0.000 0.460 266 S N -0.280 115.247 115.700 -0.289 0.000 2.382 266 S HA -0.140 4.333 4.470 0.004 0.000 0.228 266 S C 1.743 176.164 174.600 -0.299 0.000 1.027 266 S CA 0.490 58.515 58.200 -0.291 0.000 0.991 266 S CB -0.339 62.663 63.200 -0.330 0.000 0.823 266 S HN 0.476 nan 8.310 nan 0.000 0.469 267 W N 2.039 122.856 121.300 -0.804 0.000 2.355 267 W HA -0.120 4.542 4.660 0.004 0.000 0.309 267 W C 1.907 178.222 176.519 -0.340 0.000 1.206 267 W CA 0.466 57.428 57.345 -0.637 0.000 1.284 267 W CB -0.166 28.909 29.460 -0.643 0.000 1.145 267 W HN 0.212 nan 8.180 nan 0.000 0.502 268 L N 1.631 122.681 121.223 -0.289 0.000 1.990 268 L HA -0.223 4.119 4.340 0.004 0.000 0.213 268 L C 2.553 179.271 176.870 -0.254 0.000 1.072 268 L CA 2.728 57.367 54.840 -0.336 0.000 0.755 268 L CB -1.742 40.121 42.059 -0.328 0.000 0.889 268 L HN 0.076 nan 8.230 nan 0.000 0.432 269 A N -0.826 121.876 122.820 -0.195 0.000 2.070 269 A HA -0.156 4.166 4.320 0.004 0.000 0.220 269 A C 2.237 179.742 177.584 -0.131 0.000 1.159 269 A CA 1.441 53.390 52.037 -0.146 0.000 0.656 269 A CB -0.430 18.499 19.000 -0.118 0.000 0.800 269 A HN 0.522 nan 8.150 nan 0.000 0.453 270 I N -1.192 119.297 120.570 -0.135 0.000 2.400 270 I HA -0.217 3.955 4.170 0.004 0.000 0.248 270 I C 2.574 178.597 176.117 -0.156 0.000 1.109 270 I CA 0.854 62.103 61.300 -0.084 0.000 1.425 270 I CB -0.373 37.647 38.000 0.033 0.000 1.094 270 I HN 0.369 nan 8.210 nan 0.000 0.425 271 Q N 0.574 120.186 119.800 -0.313 0.000 2.217 271 Q HA -0.226 4.116 4.340 0.004 0.000 0.209 271 Q C -0.564 175.327 176.000 -0.182 0.000 0.988 271 Q CA 1.822 57.433 55.803 -0.321 0.000 0.878 271 Q CB -1.028 27.455 28.738 -0.425 0.000 0.909 271 Q HN 0.430 nan 8.270 nan 0.000 0.424 272 P HA -0.188 nan 4.420 nan 0.000 0.215 272 P C 1.518 178.772 177.300 -0.078 0.000 1.157 272 P CA 1.754 64.790 63.100 -0.105 0.000 0.868 272 P CB -0.150 31.491 31.700 -0.099 0.000 0.788 273 V N -3.346 116.531 119.914 -0.062 0.000 2.667 273 V HA -0.143 3.979 4.120 0.004 0.000 0.252 273 V C 2.018 178.099 176.094 -0.022 0.000 1.065 273 V CA 1.531 63.815 62.300 -0.026 0.000 1.083 273 V CB -1.466 30.365 31.823 0.014 0.000 0.692 273 V HN 0.027 nan 8.190 nan 0.000 0.468 274 I N 1.676 122.218 120.570 -0.047 0.000 2.333 274 I HA -0.027 4.145 4.170 0.004 0.000 0.246 274 I C 1.813 177.883 176.117 -0.078 0.000 1.106 274 I CA 1.108 62.372 61.300 -0.060 0.000 1.411 274 I CB -0.206 37.746 38.000 -0.081 0.000 1.082 274 I HN 0.573 nan 8.210 nan 0.000 0.420 275 S N -0.582 115.067 115.700 -0.085 0.000 2.666 275 S HA 0.245 4.717 4.470 0.004 0.000 0.279 275 S C 0.464 175.032 174.600 -0.054 0.000 1.149 275 S CA -0.660 57.496 58.200 -0.073 0.000 1.020 275 S CB 0.949 64.099 63.200 -0.083 0.000 1.127 275 S HN 0.070 nan 8.310 nan 0.000 0.537 276 S N 0.927 116.599 115.700 -0.046 0.000 3.746 276 S HA 0.396 4.868 4.470 0.004 0.000 0.446 276 S C 0.589 175.169 174.600 -0.034 0.000 1.133 276 S CA 0.772 58.951 58.200 -0.035 0.000 1.060 276 S CB -1.452 61.728 63.200 -0.032 0.000 0.729 276 S HN 1.314 nan 8.310 nan 0.000 0.510 277 G N 3.766 112.551 108.800 -0.025 0.000 2.534 277 G HA2 0.042 4.004 3.960 0.004 0.000 0.142 277 G HA3 0.042 4.004 3.960 0.004 0.000 0.142 277 G C 0.145 175.039 174.900 -0.011 0.000 1.178 277 G CA -0.723 44.364 45.100 -0.022 0.000 1.037 277 G HN 0.455 nan 8.290 nan 0.000 0.474 278 R N 0.472 120.969 120.500 -0.006 0.000 2.237 278 R HA 0.159 4.501 4.340 0.004 0.000 0.219 278 R C 0.352 176.662 176.300 0.017 0.000 1.080 278 R CA 0.720 56.826 56.100 0.009 0.000 0.995 278 R CB -0.222 30.088 30.300 0.016 0.000 0.875 278 R HN 0.487 nan 8.270 nan 0.000 0.462 279 R N 1.347 121.851 120.500 0.006 0.000 2.992 279 R HA -0.111 4.231 4.340 0.004 0.000 0.263 279 R C -0.826 175.491 176.300 0.029 0.000 0.902 279 R CA 0.227 56.329 56.100 0.003 0.000 0.667 279 R CB -1.664 28.633 30.300 -0.004 0.000 1.504 279 R HN 0.158 nan 8.270 nan 0.000 0.489 280 S N 1.323 117.049 115.700 0.042 0.000 2.593 280 S HA 0.176 4.648 4.470 0.004 0.000 0.269 280 S C 0.622 175.261 174.600 0.064 0.000 1.334 280 S CA -0.673 57.573 58.200 0.078 0.000 1.015 280 S CB 1.124 64.386 63.200 0.103 0.000 0.912 280 S HN 0.226 nan 8.310 nan 0.000 0.541 281 K N 0.780 121.228 120.400 0.079 0.000 2.270 281 K HA 0.391 4.713 4.320 0.004 0.000 0.276 281 K C -0.572 176.068 176.600 0.066 0.000 1.023 281 K CA -0.203 56.121 56.287 0.060 0.000 0.955 281 K CB 0.482 33.018 32.500 0.060 0.000 0.975 281 K HN 0.428 nan 8.250 nan 0.000 0.471 282 I N 3.554 124.174 120.570 0.084 0.000 2.478 282 I HA 0.367 4.539 4.170 0.004 0.000 0.287 282 I C -1.519 174.732 176.117 0.223 0.000 1.042 282 I CA -0.469 60.931 61.300 0.167 0.000 1.067 282 I CB 1.118 39.254 38.000 0.227 0.000 1.233 282 I HN 0.510 nan 8.210 nan 0.000 0.431 283 I N 8.300 129.004 120.570 0.223 0.000 2.447 283 I HA 0.480 4.652 4.170 0.004 0.000 0.287 283 I C -0.910 175.326 176.117 0.198 0.000 1.023 283 I CA -0.490 60.949 61.300 0.231 0.000 1.083 283 I CB 1.749 39.870 38.000 0.201 0.000 1.245 283 I HN 0.421 nan 8.210 nan 0.000 0.434 284 I N 5.574 126.248 120.570 0.175 0.000 2.410 284 I HA 0.332 4.504 4.170 0.004 0.000 0.286 284 I C 0.023 176.165 176.117 0.041 0.000 1.009 284 I CA -0.399 60.911 61.300 0.017 0.000 1.111 284 I CB 2.124 40.133 38.000 0.015 0.000 1.262 284 I HN 0.547 nan 8.210 nan 0.000 0.443 285 T N 1.215 115.763 114.554 -0.010 0.000 2.918 285 T HA 0.812 5.164 4.350 0.004 0.000 0.286 285 T C -0.340 174.286 174.700 -0.123 0.000 1.026 285 T CA -0.652 61.475 62.100 0.045 0.000 1.031 285 T CB 2.424 71.408 68.868 0.192 0.000 1.046 285 T HN 0.648 nan 8.240 nan 0.000 0.479 286 T N -0.138 114.308 114.554 -0.181 0.000 2.717 286 T HA 0.477 4.830 4.350 0.004 0.000 0.315 286 T C -1.591 172.903 174.700 -0.343 0.000 1.746 286 T CA -0.482 61.412 62.100 -0.343 0.000 1.001 286 T CB 1.472 69.918 68.868 -0.704 0.000 1.673 286 T HN 1.048 nan 8.240 nan 0.000 0.498 287 T N 3.001 117.340 114.554 -0.358 0.000 2.856 287 T HA 0.755 5.107 4.350 0.004 0.000 0.283 287 T C -2.668 171.815 174.700 -0.361 0.000 1.008 287 T CA -1.756 60.147 62.100 -0.328 0.000 0.997 287 T CB 1.457 70.158 68.868 -0.278 0.000 0.992 287 T HN 0.546 nan 8.240 nan 0.000 0.454 288 P HA 0.154 nan 4.420 nan 0.000 0.267 288 P C -0.775 176.358 177.300 -0.280 0.000 1.200 288 P CA 0.033 62.876 63.100 -0.428 0.000 0.772 288 P CB 0.403 31.389 31.700 -1.189 0.000 0.855 289 N N 1.128 119.764 118.700 -0.107 0.000 2.687 289 N HA 0.387 5.129 4.740 0.004 0.000 0.275 289 N C 0.082 175.592 175.510 -0.000 0.000 1.789 289 N CA 0.430 53.438 53.050 -0.071 0.000 0.806 289 N CB 0.138 38.592 38.487 -0.056 0.000 1.256 289 N HN 0.768 nan 8.380 nan 0.000 0.500 290 G N 0.499 109.312 108.800 0.023 0.000 2.615 290 G HA2 -0.192 3.771 3.960 0.004 0.000 0.218 290 G HA3 -0.192 3.771 3.960 0.004 0.000 0.218 290 G C -0.731 174.204 174.900 0.058 0.000 1.339 290 G CA -0.410 44.708 45.100 0.029 0.000 0.884 290 G HN 0.223 nan 8.290 nan 0.000 0.559 291 L N 2.815 123.981 121.223 -0.094 0.000 3.029 291 L HA 0.281 4.623 4.340 0.004 0.000 0.231 291 L C 1.026 177.866 176.870 -0.049 0.000 1.327 291 L CA -0.171 54.523 54.840 -0.243 0.000 1.166 291 L CB -1.561 40.245 42.059 -0.420 0.000 1.532 291 L HN 0.764 nan 8.230 nan 0.000 0.473 292 N N -0.599 118.105 118.700 0.008 0.000 2.538 292 N HA 0.041 4.783 4.740 0.004 0.000 0.292 292 N C 1.446 176.932 175.510 -0.041 0.000 1.262 292 N CA -0.379 52.652 53.050 -0.031 0.000 0.976 292 N CB 0.073 38.482 38.487 -0.130 0.000 1.161 292 N HN 0.316 nan 8.380 nan 0.000 0.598 293 H N -1.072 118.051 119.070 0.089 0.000 2.407 293 H HA -0.240 4.318 4.556 0.004 0.000 0.293 293 H C 1.490 176.826 175.328 0.014 0.000 1.122 293 H CA 1.673 57.749 56.048 0.047 0.000 1.232 293 H CB -0.721 29.060 29.762 0.032 0.000 1.361 293 H HN 0.618 nan 8.280 nan 0.000 0.498 294 F N 1.301 120.990 119.950 -0.436 0.000 2.234 294 F HA -0.176 4.353 4.527 0.004 0.000 0.299 294 F C 2.638 178.451 175.800 0.022 0.000 1.087 294 F CA 0.807 58.679 58.000 -0.213 0.000 1.340 294 F CB -0.315 38.524 39.000 -0.269 0.000 1.031 294 F HN 0.081 nan 8.300 nan 0.000 0.500 295 Y N 1.170 121.341 120.300 -0.216 0.000 2.224 295 Y HA -0.219 4.334 4.550 0.004 0.000 0.289 295 Y C 1.874 177.595 175.900 -0.299 0.000 1.146 295 Y CA 1.950 59.840 58.100 -0.350 0.000 1.182 295 Y CB -0.627 37.695 38.460 -0.230 0.000 0.983 295 Y HN 0.041 nan 8.280 nan 0.000 0.524 296 D N -0.325 119.968 120.400 -0.178 0.000 2.340 296 D HA 0.028 4.670 4.640 0.004 0.000 0.220 296 D C 1.918 178.119 176.300 -0.165 0.000 1.039 296 D CA 0.628 54.510 54.000 -0.197 0.000 0.866 296 D CB 0.276 41.072 40.800 -0.006 0.000 0.913 296 D HN 0.464 nan 8.370 nan 0.000 0.523 297 I N -0.492 119.963 120.570 -0.192 0.000 2.556 297 I HA -0.075 4.097 4.170 0.004 0.000 0.251 297 I C 2.455 178.434 176.117 -0.230 0.000 1.105 297 I CA 0.150 61.356 61.300 -0.156 0.000 1.436 297 I CB 0.058 37.968 38.000 -0.150 0.000 1.139 297 I HN 0.131 nan 8.210 nan 0.000 0.438 298 W N 2.383 123.324 121.300 -0.598 0.000 2.355 298 W HA -0.229 4.434 4.660 0.004 0.000 0.309 298 W C 2.209 178.473 176.519 -0.424 0.000 1.206 298 W CA 2.049 59.065 57.345 -0.550 0.000 1.284 298 W CB -0.287 28.682 29.460 -0.818 0.000 1.145 298 W HN 0.079 nan 8.180 nan 0.000 0.502 299 T N 1.491 115.723 114.554 -0.537 0.000 2.684 299 T HA -0.208 4.144 4.350 0.004 0.000 0.267 299 T C 2.055 176.516 174.700 -0.399 0.000 1.036 299 T CA 2.448 64.210 62.100 -0.562 0.000 1.148 299 T CB -0.838 67.631 68.868 -0.665 0.000 0.863 299 T HN 0.251 nan 8.240 nan 0.000 0.436 300 A N 1.155 123.806 122.820 -0.281 0.000 1.972 300 A HA 0.136 4.458 4.320 0.004 0.000 0.219 300 A C 2.558 180.049 177.584 -0.155 0.000 1.169 300 A CA 1.888 53.832 52.037 -0.155 0.000 0.635 300 A CB -0.911 18.062 19.000 -0.045 0.000 0.810 300 A HN 0.527 nan 8.150 nan 0.000 0.446 301 A N -0.793 121.890 122.820 -0.228 0.000 1.898 301 A HA 0.131 4.453 4.320 0.004 0.000 0.214 301 A C 2.149 179.527 177.584 -0.344 0.000 1.183 301 A CA 1.386 53.297 52.037 -0.210 0.000 0.622 301 A CB -0.721 18.167 19.000 -0.186 0.000 0.824 301 A HN 0.351 nan 8.150 nan 0.000 0.444 302 V N 0.040 119.598 119.914 -0.593 0.000 2.407 302 V HA -0.213 3.909 4.120 0.004 0.000 0.248 302 V C 2.524 178.436 176.094 -0.303 0.000 1.055 302 V CA 2.353 64.317 62.300 -0.561 0.000 1.049 302 V CB -0.681 30.701 31.823 -0.735 0.000 0.662 302 V HN 0.522 nan 8.190 nan 0.000 0.455 303 E N 0.193 120.239 120.200 -0.256 0.000 2.021 303 E HA 0.143 4.495 4.350 0.004 0.000 0.189 303 E C 1.652 178.185 176.600 -0.113 0.000 0.980 303 E CA 1.378 57.682 56.400 -0.159 0.000 0.803 303 E CB -0.182 29.433 29.700 -0.141 0.000 0.766 303 E HN 0.555 nan 8.360 nan 0.000 0.449 304 G N -0.166 108.574 108.800 -0.100 0.000 2.192 304 G HA2 -0.136 3.826 3.960 0.004 0.000 0.152 304 G HA3 -0.136 3.826 3.960 0.004 0.000 0.152 304 G C 0.230 175.113 174.900 -0.028 0.000 1.057 304 G CA 0.122 45.189 45.100 -0.055 0.000 0.748 304 G HN 0.170 nan 8.290 nan 0.000 0.488 305 K N 0.166 120.550 120.400 -0.027 0.000 2.358 305 K HA 0.390 4.712 4.320 0.004 0.000 0.197 305 K C 0.632 177.258 176.600 0.042 0.000 1.025 305 K CA 0.296 56.582 56.287 -0.001 0.000 1.104 305 K CB 0.826 33.318 32.500 -0.013 0.000 0.855 305 K HN 0.222 nan 8.250 nan 0.000 0.531 306 S N -0.586 115.155 115.700 0.068 0.000 2.599 306 S HA 0.357 4.829 4.470 0.004 0.000 0.294 306 S C 0.860 175.534 174.600 0.124 0.000 1.094 306 S CA -0.818 57.479 58.200 0.163 0.000 0.931 306 S CB 1.803 65.188 63.200 0.308 0.000 1.093 306 S HN 0.286 nan 8.310 nan 0.000 0.488 307 G N 0.256 109.107 108.800 0.086 0.000 2.572 307 G HA2 0.098 4.060 3.960 0.004 0.000 0.216 307 G HA3 0.098 4.060 3.960 0.004 0.000 0.216 307 G C 0.055 174.943 174.900 -0.019 0.000 1.133 307 G CA 0.034 45.120 45.100 -0.023 0.000 0.791 307 G HN 0.511 nan 8.290 nan 0.000 0.538 308 F N 0.893 120.880 119.950 0.060 0.000 2.578 308 F HA 0.255 4.784 4.527 0.004 0.000 0.376 308 F C 0.799 176.621 175.800 0.037 0.000 1.085 308 F CA -0.404 57.640 58.000 0.074 0.000 1.260 308 F CB 0.820 39.888 39.000 0.113 0.000 1.095 308 F HN -0.024 nan 8.300 nan 0.000 0.573 309 E N 6.590 126.938 120.200 0.247 0.000 2.130 309 E HA 0.264 4.616 4.350 0.004 0.000 0.284 309 E C -2.634 174.086 176.600 0.199 0.000 1.018 309 E CA -2.560 53.936 56.400 0.159 0.000 0.817 309 E CB 0.772 30.547 29.700 0.125 0.000 1.078 309 E HN 0.080 nan 8.360 nan 0.000 0.396 310 P HA 0.153 nan 4.420 nan 0.000 0.285 310 P C -1.514 175.958 177.300 0.286 0.000 1.259 310 P CA -0.387 62.761 63.100 0.079 0.000 0.794 310 P CB 0.497 31.945 31.700 -0.419 0.000 0.940 311 Y N 1.274 121.799 120.300 0.374 0.000 2.457 311 Y HA 0.530 5.082 4.550 0.004 0.000 0.343 311 Y C -0.923 175.210 175.900 0.388 0.000 0.994 311 Y CA -0.350 57.936 58.100 0.310 0.000 1.031 311 Y CB 2.329 40.913 38.460 0.207 0.000 1.246 311 Y HN 0.370 nan 8.280 nan 0.000 0.449 312 T N 4.336 118.693 114.554 -0.329 0.000 2.916 312 T HA 0.865 5.217 4.350 0.004 0.000 0.298 312 T C -1.821 172.658 174.700 -0.369 0.000 1.031 312 T CA -0.295 61.696 62.100 -0.181 0.000 0.993 312 T CB 0.645 69.527 68.868 0.022 0.000 1.045 312 T HN 0.947 nan 8.240 nan 0.000 0.454 313 A N 5.110 127.804 122.820 -0.210 0.000 2.408 313 A HA 0.791 5.113 4.320 0.004 0.000 0.295 313 A C -0.409 176.993 177.584 -0.305 0.000 1.040 313 A CA -0.840 51.050 52.037 -0.245 0.000 0.707 313 A CB 0.645 19.566 19.000 -0.131 0.000 1.235 313 A HN 0.987 nan 8.150 nan 0.000 0.418 314 I N -1.109 119.237 120.570 -0.374 0.000 3.540 314 I HA 0.521 4.693 4.170 0.004 0.000 0.288 314 I C 1.596 177.435 176.117 -0.463 0.000 1.169 314 I CA -1.312 59.765 61.300 -0.371 0.000 1.038 314 I CB 0.787 38.581 38.000 -0.344 0.000 1.338 314 I HN 0.946 nan 8.210 nan 0.000 0.507 315 W N 2.461 123.568 121.300 -0.322 0.000 2.292 315 W HA -0.299 4.363 4.660 0.003 0.000 0.304 315 W C 1.201 177.385 176.519 -0.559 0.000 1.228 315 W CA 1.874 59.001 57.345 -0.364 0.000 1.241 315 W CB -1.634 27.667 29.460 -0.264 0.000 1.142 315 W HN 0.861 nan 8.180 nan 0.000 0.520 316 N N 0.869 118.527 118.700 -1.737 0.000 2.567 316 N HA -0.068 4.675 4.740 0.004 0.000 0.195 316 N C 0.937 175.928 175.510 -0.864 0.000 1.242 316 N CA 1.173 53.162 53.050 -1.768 0.000 0.884 316 N CB -0.281 36.500 38.487 -2.843 0.000 1.007 316 N HN 0.032 nan 8.380 nan 0.000 0.450 317 S N -0.738 114.600 115.700 -0.605 0.000 2.478 317 S HA 0.120 4.592 4.470 0.004 0.000 0.222 317 S C 0.421 174.919 174.600 -0.170 0.000 1.008 317 S CA -0.228 57.768 58.200 -0.340 0.000 0.928 317 S CB 0.275 63.163 63.200 -0.519 0.000 0.781 317 S HN 0.208 nan 8.310 nan 0.000 0.518 318 V N 4.091 123.859 119.914 -0.243 0.000 2.356 318 V HA 0.187 4.309 4.120 0.004 0.000 0.258 318 V C 0.895 176.879 176.094 -0.183 0.000 1.065 318 V CA -0.318 61.903 62.300 -0.132 0.000 0.935 318 V CB 0.862 32.588 31.823 -0.163 0.000 1.061 318 V HN 0.191 nan 8.190 nan 0.000 0.484 319 K N 3.195 123.549 120.400 -0.076 0.000 2.280 319 K HA -0.143 4.179 4.320 0.004 0.000 0.202 319 K C 1.619 178.113 176.600 -0.176 0.000 1.047 319 K CA 0.901 57.092 56.287 -0.159 0.000 0.942 319 K CB 0.112 32.579 32.500 -0.056 0.000 0.739 319 K HN 0.690 nan 8.250 nan 0.000 0.457 320 E N 0.382 120.548 120.200 -0.057 0.000 2.338 320 E HA -0.069 4.283 4.350 0.004 0.000 0.197 320 E C 1.601 178.132 176.600 -0.115 0.000 1.007 320 E CA 0.595 57.017 56.400 0.036 0.000 0.849 320 E CB -0.121 29.667 29.700 0.147 0.000 0.774 320 E HN 0.223 nan 8.360 nan 0.000 0.506 321 R N 0.140 120.478 120.500 -0.270 0.000 2.307 321 R HA 0.102 4.445 4.340 0.004 0.000 0.199 321 R C 1.297 177.452 176.300 -0.242 0.000 1.000 321 R CA 0.422 56.233 56.100 -0.481 0.000 1.023 321 R CB 0.010 29.683 30.300 -1.044 0.000 0.908 321 R HN 0.226 nan 8.270 nan 0.000 0.473 322 L N -0.446 120.623 121.223 -0.257 0.000 2.591 322 L HA 0.107 4.450 4.340 0.004 0.000 0.228 322 L C -0.113 176.357 176.870 -0.667 0.000 1.133 322 L CA 0.232 54.795 54.840 -0.461 0.000 0.880 322 L CB 0.048 41.727 42.059 -0.634 0.000 1.033 322 L HN 0.084 nan 8.230 nan 0.000 0.450 323 Y N 1.176 121.295 120.300 -0.300 0.000 2.331 323 Y HA 0.193 4.746 4.550 0.004 0.000 0.338 323 Y C 0.741 176.520 175.900 -0.202 0.000 0.992 323 Y CA -1.502 56.452 58.100 -0.243 0.000 1.121 323 Y CB 0.901 39.151 38.460 -0.350 0.000 1.184 323 Y HN 0.110 nan 8.280 nan 0.000 0.469 324 N N 0.303 118.996 118.700 -0.010 0.000 2.290 324 N HA -0.028 4.714 4.740 0.004 0.000 0.269 324 N C 0.351 175.862 175.510 0.002 0.000 1.295 324 N CA -0.032 53.025 53.050 0.011 0.000 0.932 324 N CB 0.330 38.834 38.487 0.029 0.000 1.128 324 N HN 0.514 nan 8.380 nan 0.000 0.532 325 D N -1.157 119.249 120.400 0.011 0.000 2.264 325 D HA -0.125 4.517 4.640 0.004 0.000 0.208 325 D C 0.876 177.192 176.300 0.027 0.000 0.966 325 D CA 0.897 54.901 54.000 0.006 0.000 0.864 325 D CB -0.104 40.700 40.800 0.006 0.000 0.933 325 D HN 0.736 nan 8.370 nan 0.000 0.499 326 E N 0.338 120.567 120.200 0.047 0.000 2.489 326 E HA -0.075 4.278 4.350 0.004 0.000 0.193 326 E C -0.456 176.206 176.600 0.104 0.000 1.057 326 E CA 0.131 56.572 56.400 0.068 0.000 0.866 326 E CB 0.253 29.994 29.700 0.068 0.000 0.916 326 E HN 0.027 nan 8.360 nan 0.000 0.500 327 D N 0.441 120.903 120.400 0.103 0.000 2.907 327 D HA -0.180 4.462 4.640 0.004 0.000 0.226 327 D C -0.715 175.785 176.300 0.333 0.000 1.141 327 D CA 0.632 54.738 54.000 0.176 0.000 0.779 327 D CB -1.108 39.827 40.800 0.224 0.000 1.095 327 D HN 0.208 nan 8.370 nan 0.000 0.430 328 I N 0.596 121.335 120.570 0.281 0.000 2.433 328 I HA 0.299 4.471 4.170 0.004 0.000 0.292 328 I C 0.593 176.838 176.117 0.213 0.000 1.001 328 I CA -1.019 60.464 61.300 0.305 0.000 1.119 328 I CB 1.076 39.183 38.000 0.178 0.000 1.289 328 I HN -0.094 nan 8.210 nan 0.000 0.438 329 F N 7.002 126.953 119.950 0.002 0.000 2.571 329 F HA 0.027 4.557 4.527 0.004 0.000 0.384 329 F C 0.983 176.662 175.800 -0.201 0.000 1.058 329 F CA 0.481 58.209 58.000 -0.453 0.000 1.200 329 F CB 0.298 39.062 39.000 -0.392 0.000 1.077 329 F HN 0.599 nan 8.300 nan 0.000 0.558 330 D N 2.685 122.670 120.400 -0.692 0.000 2.539 330 D HA 0.066 4.708 4.640 0.004 0.000 0.232 330 D C 0.254 176.270 176.300 -0.474 0.000 1.256 330 D CA 0.026 53.795 54.000 -0.386 0.000 0.810 330 D CB -0.433 40.270 40.800 -0.162 0.000 1.090 330 D HN 0.572 nan 8.370 nan 0.000 0.519 331 D N 0.215 119.953 120.400 -1.104 0.000 3.041 331 D HA -0.140 4.502 4.640 0.004 0.000 0.220 331 D C 1.234 177.582 176.300 0.080 0.000 1.157 331 D CA 1.892 55.551 54.000 -0.568 0.000 0.876 331 D CB -1.412 39.268 40.800 -0.201 0.000 1.107 331 D HN 0.684 nan 8.370 nan 0.000 0.422 332 G N -1.108 107.688 108.800 -0.008 0.000 2.141 332 G HA2 -0.381 3.581 3.960 0.004 0.000 0.242 332 G HA3 -0.381 3.581 3.960 0.004 0.000 0.242 332 G C 1.014 176.104 174.900 0.318 0.000 0.982 332 G CA 0.651 45.915 45.100 0.273 0.000 0.662 332 G HN 0.376 nan 8.290 nan 0.000 0.527 333 W N 0.536 121.884 121.300 0.080 0.000 2.335 333 W HA -0.136 4.526 4.660 0.004 0.000 0.311 333 W C 2.149 178.761 176.519 0.155 0.000 1.213 333 W CA 2.234 59.669 57.345 0.150 0.000 1.274 333 W CB -0.204 29.251 29.460 -0.008 0.000 1.148 333 W HN 0.539 nan 8.180 nan 0.000 0.498 334 Q N -0.960 118.995 119.800 0.258 0.000 2.137 334 Q HA -0.227 4.115 4.340 0.004 0.000 0.198 334 Q C 2.239 178.218 176.000 -0.034 0.000 0.960 334 Q CA 1.555 57.407 55.803 0.081 0.000 0.847 334 Q CB -1.062 27.731 28.738 0.092 0.000 0.915 334 Q HN 0.299 nan 8.270 nan 0.000 0.448 335 W N 1.484 122.686 121.300 -0.164 0.000 2.374 335 W HA -0.213 4.448 4.660 0.003 0.000 0.288 335 W C 2.304 178.567 176.519 -0.426 0.000 1.218 335 W CA 2.218 59.417 57.345 -0.244 0.000 1.245 335 W CB -0.047 29.299 29.460 -0.191 0.000 1.126 335 W HN 0.289 nan 8.180 nan 0.000 0.545 336 S N -0.189 115.337 115.700 -0.290 0.000 2.362 336 S HA -0.190 4.283 4.470 0.004 0.000 0.221 336 S C 1.812 175.906 174.600 -0.842 0.000 1.032 336 S CA 1.331 59.079 58.200 -0.754 0.000 0.973 336 S CB -0.951 61.849 63.200 -0.667 0.000 0.849 336 S HN 0.328 nan 8.310 nan 0.000 0.465 337 I N 2.195 122.347 120.570 -0.697 0.000 2.163 337 I HA -0.245 3.927 4.170 0.004 0.000 0.243 337 I C 3.080 178.879 176.117 -0.530 0.000 1.085 337 I CA 1.596 62.469 61.300 -0.711 0.000 1.347 337 I CB -0.427 37.170 38.000 -0.672 0.000 1.044 337 I HN 0.391 nan 8.210 nan 0.000 0.408 338 Q N -0.019 119.499 119.800 -0.470 0.000 1.993 338 Q HA -0.203 4.139 4.340 0.004 0.000 0.202 338 Q C 2.236 177.939 176.000 -0.495 0.000 0.984 338 Q CA 2.334 57.889 55.803 -0.414 0.000 0.837 338 Q CB -0.476 28.035 28.738 -0.378 0.000 0.902 338 Q HN 0.478 nan 8.270 nan 0.000 0.423 339 T N 1.584 115.701 114.554 -0.730 0.000 2.737 339 T HA -0.177 4.175 4.350 0.004 0.000 0.269 339 T C 1.877 176.290 174.700 -0.478 0.000 1.040 339 T CA 1.218 62.886 62.100 -0.720 0.000 1.142 339 T CB -0.239 67.933 68.868 -1.161 0.000 0.861 339 T HN 0.203 nan 8.240 nan 0.000 0.456 340 I N 1.279 121.502 120.570 -0.578 0.000 2.202 340 I HA -0.159 4.013 4.170 0.004 0.000 0.242 340 I C 2.399 178.348 176.117 -0.281 0.000 1.091 340 I CA 0.920 61.959 61.300 -0.435 0.000 1.368 340 I CB -0.359 37.300 38.000 -0.568 0.000 1.058 340 I HN 0.166 nan 8.210 nan 0.000 0.410 341 N N 1.239 119.765 118.700 -0.290 0.000 2.149 341 N HA -0.139 4.603 4.740 0.004 0.000 0.188 341 N C 1.762 177.171 175.510 -0.170 0.000 1.019 341 N CA 1.607 54.535 53.050 -0.204 0.000 0.857 341 N CB -0.766 37.603 38.487 -0.197 0.000 0.997 341 N HN 0.406 nan 8.380 nan 0.000 0.426 342 G N -0.699 107.983 108.800 -0.196 0.000 2.882 342 G HA2 0.030 3.993 3.960 0.004 0.000 0.206 342 G HA3 0.030 3.993 3.960 0.004 0.000 0.206 342 G C 0.999 175.826 174.900 -0.122 0.000 1.155 342 G CA 1.114 46.121 45.100 -0.156 0.000 0.800 342 G HN 0.520 nan 8.290 nan 0.000 0.524 343 S N -2.527 113.102 115.700 -0.118 0.000 5.444 343 S HA 0.569 5.041 4.470 0.004 0.000 0.141 343 S C 0.013 174.571 174.600 -0.071 0.000 1.258 343 S CA 0.564 58.716 58.200 -0.080 0.000 1.126 343 S CB 1.157 64.324 63.200 -0.054 0.000 2.053 343 S HN 0.680 nan 8.310 nan 0.000 0.692 344 S N -1.267 114.398 115.700 -0.058 0.000 2.611 344 S HA 0.517 4.989 4.470 0.004 0.000 0.270 344 S C -0.294 174.294 174.600 -0.020 0.000 1.131 344 S CA -0.247 57.925 58.200 -0.047 0.000 0.826 344 S CB 0.980 64.162 63.200 -0.030 0.000 1.095 344 S HN 0.664 nan 8.310 nan 0.000 0.461 345 L N 2.374 123.582 121.223 -0.025 0.000 2.072 345 L HA 0.156 4.499 4.340 0.004 0.000 0.205 345 L C 2.526 179.437 176.870 0.068 0.000 1.079 345 L CA 1.899 56.743 54.840 0.008 0.000 0.752 345 L CB -0.819 41.229 42.059 -0.019 0.000 0.906 345 L HN 0.913 nan 8.230 nan 0.000 0.436 346 A N -0.261 122.574 122.820 0.026 0.000 1.865 346 A HA -0.306 4.016 4.320 0.004 0.000 0.217 346 A C 2.072 179.664 177.584 0.013 0.000 1.191 346 A CA 2.011 54.056 52.037 0.014 0.000 0.623 346 A CB -0.637 18.360 19.000 -0.006 0.000 0.826 346 A HN 0.600 nan 8.150 nan 0.000 0.444 347 Q N -2.051 117.757 119.800 0.013 0.000 2.124 347 Q HA -0.142 4.200 4.340 0.004 0.000 0.202 347 Q C 1.928 177.943 176.000 0.026 0.000 0.977 347 Q CA 1.486 57.286 55.803 -0.004 0.000 0.850 347 Q CB -0.306 28.426 28.738 -0.010 0.000 0.901 347 Q HN 0.715 nan 8.270 nan 0.000 0.429 348 F N 1.672 121.588 119.950 -0.057 0.000 2.095 348 F HA -0.204 4.325 4.527 0.003 0.000 0.298 348 F C 2.130 177.932 175.800 0.004 0.000 1.104 348 F CA 1.561 59.558 58.000 -0.005 0.000 1.232 348 F CB -0.001 38.951 39.000 -0.080 0.000 0.987 348 F HN -0.121 nan 8.300 nan 0.000 0.475 349 R N -0.540 119.972 120.500 0.020 0.000 2.081 349 R HA -0.165 4.177 4.340 0.004 0.000 0.235 349 R C 1.980 178.177 176.300 -0.172 0.000 1.131 349 R CA 1.314 57.368 56.100 -0.076 0.000 0.960 349 R CB -0.540 29.771 30.300 0.018 0.000 0.856 349 R HN 0.303 nan 8.270 nan 0.000 0.436 350 Q N 0.074 119.777 119.800 -0.160 0.000 2.444 350 Q HA -0.065 4.277 4.340 0.004 0.000 0.206 350 Q C 0.913 176.751 176.000 -0.271 0.000 0.948 350 Q CA 0.898 56.579 55.803 -0.203 0.000 0.946 350 Q CB 0.810 29.454 28.738 -0.157 0.000 1.027 350 Q HN 0.361 nan 8.270 nan 0.000 0.513 351 E N -1.696 118.298 120.200 -0.343 0.000 2.391 351 E HA 0.010 4.363 4.350 0.004 0.000 0.206 351 E C 0.888 177.040 176.600 -0.745 0.000 0.851 351 E CA 0.353 56.446 56.400 -0.512 0.000 1.059 351 E CB 0.496 29.882 29.700 -0.523 0.000 1.065 351 E HN 0.218 nan 8.360 nan 0.000 0.512 352 H N -1.261 117.547 119.070 -0.437 0.000 3.058 352 H HA 0.210 4.769 4.556 0.003 0.000 0.266 352 H C 0.714 175.878 175.328 -0.274 0.000 1.135 352 H CA 1.172 56.975 56.048 -0.408 0.000 1.174 352 H CB 1.353 30.653 29.762 -0.769 0.000 1.581 352 H HN 0.245 nan 8.280 nan 0.000 0.553 353 T N -3.167 111.259 114.554 -0.213 0.000 3.043 353 T HA 0.435 4.787 4.350 0.004 0.000 0.272 353 T C 1.250 175.844 174.700 -0.176 0.000 0.990 353 T CA 0.392 62.421 62.100 -0.119 0.000 0.897 353 T CB 0.257 69.102 68.868 -0.039 0.000 1.111 353 T HN 0.223 nan 8.240 nan 0.000 0.529 354 A N 0.570 123.235 122.820 -0.259 0.000 2.771 354 A HA 0.111 4.433 4.320 0.004 0.000 0.294 354 A C 0.904 178.245 177.584 -0.405 0.000 1.500 354 A CA 0.810 52.629 52.037 -0.363 0.000 0.829 354 A CB -2.385 16.403 19.000 -0.354 0.000 0.998 354 A HN 1.709 nan 8.150 nan 0.000 0.526 355 A N -1.139 121.518 122.820 -0.272 0.000 2.287 355 A HA 0.709 5.031 4.320 0.004 0.000 0.273 355 A C -0.074 177.346 177.584 -0.273 0.000 1.091 355 A CA -0.166 51.790 52.037 -0.134 0.000 0.817 355 A CB 0.178 19.162 19.000 -0.027 0.000 1.069 355 A HN 0.987 nan 8.150 nan 0.000 0.492 356 F N 1.665 121.592 119.950 -0.038 0.000 2.395 356 F HA 0.364 4.893 4.527 0.004 0.000 0.347 356 F C 0.463 176.221 175.800 -0.069 0.000 1.157 356 F CA 0.441 58.413 58.000 -0.047 0.000 1.272 356 F CB -0.591 38.408 39.000 -0.002 0.000 1.607 356 F HN 0.847 nan 8.300 nan 0.000 0.571 357 E N 0.000 120.203 120.200 0.004 0.000 2.725 357 E HA 0.000 4.352 4.350 0.004 0.000 0.291 357 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 357 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440