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 2f14_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.342 175.328 0.023 0.000 0.993 4 H CA 0.000 56.056 56.048 0.013 0.000 1.023 4 H CB 0.000 29.782 29.762 0.033 0.000 1.292 5 W N 2.222 123.842 121.300 0.533 0.000 2.137 5 W HA 0.514 5.163 4.660 -0.019 0.000 0.344 5 W C -0.264 176.277 176.519 0.035 0.000 1.286 5 W CA 0.351 57.817 57.345 0.202 0.000 1.240 5 W CB -0.348 29.030 29.460 -0.137 0.000 1.141 5 W HN 0.699 nan 8.180 nan 0.000 0.579 6 G N 1.202 110.152 108.800 0.250 0.000 2.694 6 G HA2 0.383 4.308 3.960 -0.058 0.000 0.246 6 G HA3 0.383 4.308 3.960 -0.058 0.000 0.246 6 G C -1.739 173.117 174.900 -0.072 0.000 1.205 6 G CA -0.681 44.350 45.100 -0.114 0.000 0.891 6 G HN 0.462 nan 8.290 nan 0.000 0.515 7 Y N 0.775 121.046 120.300 -0.048 0.000 2.675 7 Y HA 0.448 4.956 4.550 -0.071 0.000 0.248 7 Y C 1.561 177.397 175.900 -0.107 0.000 1.161 7 Y CA -0.226 57.854 58.100 -0.034 0.000 1.203 7 Y CB 1.002 39.431 38.460 -0.052 0.000 1.262 7 Y HN 0.652 nan 8.280 nan 0.000 0.544 8 G N 0.372 109.165 108.800 -0.011 0.000 2.621 8 G HA2 0.064 3.989 3.960 -0.058 0.000 0.271 8 G HA3 0.064 3.989 3.960 -0.058 0.000 0.271 8 G C 0.907 175.771 174.900 -0.060 0.000 1.236 8 G CA -0.406 44.681 45.100 -0.021 0.000 0.958 8 G HN 0.230 nan 8.290 nan 0.000 0.512 9 K N -1.201 119.122 120.400 -0.129 0.000 2.211 9 K HA -0.075 4.210 4.320 -0.058 0.000 0.203 9 K C 1.415 177.828 176.600 -0.311 0.000 1.050 9 K CA 0.974 57.119 56.287 -0.236 0.000 0.945 9 K CB -0.073 32.208 32.500 -0.366 0.000 0.732 9 K HN 0.595 nan 8.250 nan 0.000 0.451 10 H N -0.511 118.503 119.070 -0.094 0.000 2.575 10 H HA 0.072 4.592 4.556 -0.060 0.000 0.267 10 H C 0.389 175.336 175.328 -0.634 0.000 0.966 10 H CA 0.604 56.463 56.048 -0.316 0.000 1.165 10 H CB 0.574 30.235 29.762 -0.169 0.000 1.433 10 H HN 0.417 nan 8.280 nan 0.000 0.544 11 N N -0.236 118.325 118.700 -0.233 0.000 2.217 11 N HA 0.064 4.770 4.740 -0.058 0.000 0.239 11 N C 0.746 176.368 175.510 0.186 0.000 1.330 11 N CA 0.031 53.048 53.050 -0.055 0.000 0.838 11 N CB -0.114 38.403 38.487 0.049 0.000 1.287 11 N HN 0.039 nan 8.380 nan 0.000 0.498 12 G N 1.325 110.175 108.800 0.084 0.000 2.553 12 G HA2 0.319 4.244 3.960 -0.058 0.000 0.278 12 G HA3 0.319 4.244 3.960 -0.058 0.000 0.278 12 G C -1.474 173.030 174.900 -0.661 0.000 1.349 12 G CA -1.160 43.875 45.100 -0.108 0.000 1.037 12 G HN -0.089 nan 8.290 nan 0.000 0.508 13 P HA -0.153 nan 4.420 nan 0.000 0.218 13 P C 1.504 178.308 177.300 -0.826 0.000 1.152 13 P CA 1.233 63.252 63.100 -1.803 0.000 0.857 13 P CB 0.238 31.267 31.700 -1.119 0.000 0.787 14 E N -2.141 117.790 120.200 -0.447 0.000 2.478 14 E HA -0.124 4.192 4.350 -0.058 0.000 0.198 14 E C 1.305 177.808 176.600 -0.162 0.000 1.046 14 E CA 0.999 57.243 56.400 -0.260 0.000 0.870 14 E CB -0.640 28.893 29.700 -0.278 0.000 0.818 14 E HN 0.551 nan 8.360 nan 0.000 0.527 15 H N -2.071 116.969 119.070 -0.051 0.000 2.654 15 H HA 0.048 4.570 4.556 -0.056 0.000 0.264 15 H C 1.166 176.595 175.328 0.170 0.000 0.954 15 H CA -0.025 56.063 56.048 0.066 0.000 1.199 15 H CB 0.063 29.879 29.762 0.091 0.000 1.446 15 H HN 0.090 nan 8.280 nan 0.000 0.516 16 W N 1.430 122.838 121.300 0.180 0.000 2.325 16 W HA -0.211 4.415 4.660 -0.057 0.000 0.299 16 W C 2.241 178.867 176.519 0.178 0.000 1.215 16 W CA 1.871 59.331 57.345 0.192 0.000 1.244 16 W CB -1.379 28.117 29.460 0.061 0.000 1.140 16 W HN 0.593 nan 8.180 nan 0.000 0.523 17 H N -0.637 118.625 119.070 0.320 0.000 2.457 17 H HA -0.064 4.458 4.556 -0.057 0.000 0.297 17 H C 1.815 177.221 175.328 0.131 0.000 1.092 17 H CA 1.954 58.119 56.048 0.195 0.000 1.309 17 H CB -0.715 29.108 29.762 0.101 0.000 1.382 17 H HN 0.052 nan 8.280 nan 0.000 0.535 18 K N -0.066 120.025 120.400 -0.515 0.000 2.148 18 K HA -0.098 4.187 4.320 -0.058 0.000 0.204 18 K C 1.048 177.540 176.600 -0.180 0.000 1.050 18 K CA 1.472 57.556 56.287 -0.338 0.000 0.942 18 K CB 0.201 32.516 32.500 -0.308 0.000 0.724 18 K HN 0.503 nan 8.250 nan 0.000 0.446 19 D N -1.100 119.183 120.400 -0.195 0.000 2.423 19 D HA 0.056 4.661 4.640 -0.058 0.000 0.208 19 D C -0.428 175.395 176.300 -0.795 0.000 1.068 19 D CA 0.481 54.191 54.000 -0.483 0.000 0.860 19 D CB 0.619 41.074 40.800 -0.575 0.000 0.992 19 D HN 0.024 nan 8.370 nan 0.000 0.504 20 F N 1.439 121.403 119.950 0.024 0.000 2.660 20 F HA 0.264 4.755 4.527 -0.060 0.000 0.352 20 F C -1.704 174.128 175.800 0.054 0.000 1.257 20 F CA -1.880 56.123 58.000 0.005 0.000 1.200 20 F CB 1.659 40.615 39.000 -0.073 0.000 1.473 20 F HN -0.231 nan 8.300 nan 0.000 0.561 21 P HA -0.224 nan 4.420 nan 0.000 0.218 21 P C 1.799 179.183 177.300 0.141 0.000 1.146 21 P CA 1.362 64.547 63.100 0.142 0.000 0.813 21 P CB 0.690 32.438 31.700 0.082 0.000 0.778 22 I N -0.736 119.915 120.570 0.136 0.000 3.010 22 I HA -0.155 3.980 4.170 -0.058 0.000 0.271 22 I C 2.033 178.219 176.117 0.115 0.000 1.293 22 I CA 0.510 61.873 61.300 0.105 0.000 1.452 22 I CB -0.230 37.822 38.000 0.086 0.000 1.082 22 I HN -0.125 nan 8.210 nan 0.000 0.484 23 A N 0.517 123.435 122.820 0.163 0.000 2.024 23 A HA -0.197 4.088 4.320 -0.058 0.000 0.220 23 A C 1.970 179.622 177.584 0.113 0.000 1.164 23 A CA 1.363 53.503 52.037 0.173 0.000 0.643 23 A CB -0.290 18.877 19.000 0.277 0.000 0.806 23 A HN 0.460 nan 8.150 nan 0.000 0.451 24 K N 0.059 120.514 120.400 0.091 0.000 2.493 24 K HA 0.237 4.522 4.320 -0.058 0.000 0.207 24 K C 0.904 177.529 176.600 0.040 0.000 1.033 24 K CA 0.048 56.359 56.287 0.040 0.000 1.161 24 K CB 0.451 32.956 32.500 0.008 0.000 0.873 24 K HN 0.399 nan 8.250 nan 0.000 0.491 25 G N 0.935 109.769 108.800 0.057 0.000 2.631 25 G HA2 -0.051 3.874 3.960 -0.058 0.000 0.271 25 G HA3 -0.051 3.874 3.960 -0.058 0.000 0.271 25 G C 0.499 175.428 174.900 0.048 0.000 1.302 25 G CA -0.332 44.800 45.100 0.053 0.000 1.002 25 G HN 0.135 nan 8.290 nan 0.000 0.519 26 E N -0.850 119.381 120.200 0.051 0.000 2.479 26 E HA 0.030 4.345 4.350 -0.058 0.000 0.193 26 E C 1.331 177.974 176.600 0.073 0.000 1.049 26 E CA 0.118 56.548 56.400 0.051 0.000 0.870 26 E CB 0.638 30.365 29.700 0.044 0.000 0.944 26 E HN 0.516 nan 8.360 nan 0.000 0.492 27 R N 1.217 121.771 120.500 0.089 0.000 2.648 27 R HA 0.089 4.394 4.340 -0.058 0.000 0.341 27 R C -0.453 175.941 176.300 0.155 0.000 1.154 27 R CA -0.148 56.030 56.100 0.131 0.000 1.228 27 R CB 0.238 30.610 30.300 0.120 0.000 1.311 27 R HN -0.132 nan 8.270 nan 0.000 0.659 28 Q N 0.384 120.263 119.800 0.131 0.000 2.260 28 Q HA 0.372 4.677 4.340 -0.058 0.000 0.242 28 Q C -0.562 175.524 176.000 0.143 0.000 0.932 28 Q CA -0.094 55.785 55.803 0.128 0.000 0.891 28 Q CB 2.215 31.005 28.738 0.086 0.000 1.222 28 Q HN 0.230 nan 8.270 nan 0.000 0.453 29 S N 2.011 117.786 115.700 0.126 0.000 2.600 29 S HA 0.653 5.088 4.470 -0.058 0.000 0.300 29 S C -2.330 172.226 174.600 -0.073 0.000 1.087 29 S CA -1.121 57.087 58.200 0.014 0.000 0.965 29 S CB 2.065 65.262 63.200 -0.004 0.000 1.089 29 S HN 0.451 nan 8.310 nan 0.000 0.496 30 P HA 0.500 nan 4.420 nan 0.000 0.293 30 P C -0.984 176.122 177.300 -0.323 0.000 1.304 30 P CA -0.412 62.303 63.100 -0.641 0.000 0.767 30 P CB 0.551 31.683 31.700 -0.946 0.000 1.247 31 V N -4.519 115.207 119.914 -0.313 0.000 3.159 31 V HA 0.546 4.632 4.120 -0.058 0.000 0.308 31 V C -0.874 175.144 176.094 -0.127 0.000 1.190 31 V CA -1.106 61.071 62.300 -0.206 0.000 1.037 31 V CB 1.448 33.055 31.823 -0.360 0.000 1.060 31 V HN 0.452 nan 8.190 nan 0.000 0.437 32 D N 0.987 121.312 120.400 -0.125 0.000 2.304 32 D HA 0.444 5.049 4.640 -0.058 0.000 0.250 32 D C -0.369 175.832 176.300 -0.165 0.000 1.107 32 D CA -0.158 53.780 54.000 -0.103 0.000 0.885 32 D CB 0.987 41.733 40.800 -0.091 0.000 1.192 32 D HN 0.656 nan 8.370 nan 0.000 0.436 33 I N 3.394 123.846 120.570 -0.197 0.000 2.291 33 I HA 0.122 4.257 4.170 -0.058 0.000 0.290 33 I C -0.020 175.893 176.117 -0.340 0.000 1.050 33 I CA -0.600 60.487 61.300 -0.355 0.000 1.245 33 I CB 0.953 38.597 38.000 -0.594 0.000 1.405 33 I HN 0.367 nan 8.210 nan 0.000 0.478 34 D N 5.467 125.724 120.400 -0.239 0.000 2.393 34 D HA 0.015 4.620 4.640 -0.058 0.000 0.232 34 D C 1.498 177.699 176.300 -0.165 0.000 1.192 34 D CA -0.160 53.757 54.000 -0.139 0.000 0.882 34 D CB 1.201 41.964 40.800 -0.062 0.000 1.038 34 D HN 0.668 nan 8.370 nan 0.000 0.499 35 T N 1.407 115.838 114.554 -0.205 0.000 2.849 35 T HA -0.219 4.096 4.350 -0.058 0.000 0.270 35 T C 1.366 175.977 174.700 -0.148 0.000 1.066 35 T CA 1.281 63.282 62.100 -0.165 0.000 1.130 35 T CB -0.428 68.372 68.868 -0.113 0.000 0.864 35 T HN 0.493 nan 8.240 nan 0.000 0.481 36 H N 0.330 119.411 119.070 0.019 0.000 2.502 36 H HA 0.194 4.715 4.556 -0.058 0.000 0.283 36 H C 2.205 177.540 175.328 0.011 0.000 1.015 36 H CA 1.414 57.476 56.048 0.024 0.000 1.298 36 H CB 0.044 29.814 29.762 0.012 0.000 1.411 36 H HN 0.374 nan 8.280 nan 0.000 0.556 37 T N -0.310 114.294 114.554 0.082 0.000 3.037 37 T HA 0.273 4.588 4.350 -0.058 0.000 0.252 37 T C 1.085 175.799 174.700 0.024 0.000 1.073 37 T CA 0.360 62.486 62.100 0.042 0.000 1.091 37 T CB 0.030 68.906 68.868 0.014 0.000 0.935 37 T HN 0.359 nan 8.240 nan 0.000 0.488 38 A N 1.953 124.781 122.820 0.014 0.000 2.462 38 A HA 0.479 4.764 4.320 -0.058 0.000 0.243 38 A C 0.227 177.841 177.584 0.051 0.000 1.076 38 A CA -0.086 51.979 52.037 0.046 0.000 0.773 38 A CB 0.219 19.278 19.000 0.098 0.000 1.010 38 A HN 0.307 nan 8.150 nan 0.000 0.493 39 K N 1.788 122.214 120.400 0.043 0.000 2.270 39 K HA 0.366 4.652 4.320 -0.058 0.000 0.255 39 K C -1.067 175.530 176.600 -0.004 0.000 0.936 39 K CA -0.622 55.678 56.287 0.023 0.000 0.809 39 K CB 1.107 33.618 32.500 0.017 0.000 1.131 39 K HN 0.727 nan 8.250 nan 0.000 0.427 40 Y N 2.859 123.080 120.300 -0.131 0.000 2.620 40 Y HA -0.001 4.514 4.550 -0.058 0.000 0.330 40 Y C -0.402 175.438 175.900 -0.100 0.000 1.186 40 Y CA 0.311 58.303 58.100 -0.180 0.000 1.467 40 Y CB 0.707 39.062 38.460 -0.175 0.000 1.262 40 Y HN 0.555 nan 8.280 nan 0.000 0.550 41 D N 8.284 128.215 120.400 -0.781 0.000 2.453 41 D HA 0.296 4.901 4.640 -0.058 0.000 0.238 41 D C -2.193 173.594 176.300 -0.855 0.000 1.088 41 D CA -2.586 51.041 54.000 -0.622 0.000 0.854 41 D CB 1.893 42.530 40.800 -0.272 0.000 1.076 41 D HN 0.347 nan 8.370 nan 0.000 0.533 42 P HA -0.096 nan 4.420 nan 0.000 0.222 42 P C 1.203 178.384 177.300 -0.199 0.000 1.147 42 P CA 0.787 63.627 63.100 -0.434 0.000 0.790 42 P CB 0.248 31.840 31.700 -0.181 0.000 0.780 43 S N -1.415 114.180 115.700 -0.175 0.000 2.515 43 S HA -0.013 4.422 4.470 -0.058 0.000 0.231 43 S C 0.789 175.353 174.600 -0.060 0.000 0.987 43 S CA 0.157 58.305 58.200 -0.087 0.000 0.936 43 S CB -1.195 61.965 63.200 -0.065 0.000 0.766 43 S HN 0.045 nan 8.310 nan 0.000 0.528 44 L N 2.400 123.573 121.223 -0.083 0.000 2.410 44 L HA 0.246 4.551 4.340 -0.058 0.000 0.273 44 L C 0.434 177.315 176.870 0.018 0.000 1.144 44 L CA -0.189 54.646 54.840 -0.009 0.000 0.863 44 L CB 0.504 42.566 42.059 0.006 0.000 1.140 44 L HN 0.171 nan 8.230 nan 0.000 0.463 45 K N 4.109 124.530 120.400 0.035 0.000 2.107 45 K HA 0.357 4.643 4.320 -0.058 0.000 0.251 45 K C -2.289 174.344 176.600 0.057 0.000 1.012 45 K CA -1.724 54.581 56.287 0.031 0.000 0.920 45 K CB 0.161 32.669 32.500 0.012 0.000 1.033 45 K HN 0.276 nan 8.250 nan 0.000 0.478 46 P HA -0.064 nan 4.420 nan 0.000 0.265 46 P C -0.929 176.391 177.300 0.033 0.000 1.193 46 P CA -0.197 62.931 63.100 0.047 0.000 0.765 46 P CB 0.354 32.065 31.700 0.019 0.000 0.823 47 L N 3.219 124.477 121.223 0.059 0.000 2.349 47 L HA 0.397 4.702 4.340 -0.058 0.000 0.275 47 L C 0.098 176.920 176.870 -0.080 0.000 1.115 47 L CA 0.461 55.282 54.840 -0.031 0.000 0.820 47 L CB 0.665 42.704 42.059 -0.034 0.000 1.135 47 L HN 0.225 nan 8.230 nan 0.000 0.445 48 S N 4.377 120.000 115.700 -0.129 0.000 2.640 48 S HA 0.605 5.040 4.470 -0.058 0.000 0.320 48 S C -1.084 173.391 174.600 -0.208 0.000 1.097 48 S CA -0.657 57.461 58.200 -0.137 0.000 1.092 48 S CB 0.676 63.816 63.200 -0.099 0.000 0.988 48 S HN 0.414 nan 8.310 nan 0.000 0.470 49 V N 5.227 124.984 119.914 -0.263 0.000 2.311 49 V HA 0.424 4.509 4.120 -0.058 0.000 0.275 49 V C -0.072 175.788 176.094 -0.390 0.000 1.022 49 V CA -0.547 61.482 62.300 -0.452 0.000 0.830 49 V CB 1.150 32.624 31.823 -0.581 0.000 1.012 49 V HN 0.871 nan 8.190 nan 0.000 0.452 50 S N 4.913 120.456 115.700 -0.262 0.000 2.475 50 S HA 0.441 4.876 4.470 -0.058 0.000 0.249 50 S C 0.163 174.841 174.600 0.130 0.000 1.298 50 S CA -0.428 57.726 58.200 -0.076 0.000 1.125 50 S CB -0.035 63.150 63.200 -0.025 0.000 1.054 50 S HN 0.745 nan 8.310 nan 0.000 0.484 51 Y N 1.171 121.457 120.300 -0.022 0.000 2.555 51 Y HA 0.035 4.552 4.550 -0.055 0.000 0.259 51 Y C 1.928 177.830 175.900 0.004 0.000 1.179 51 Y CA -0.671 57.420 58.100 -0.015 0.000 1.230 51 Y CB 0.320 38.767 38.460 -0.020 0.000 1.146 51 Y HN 0.594 nan 8.280 nan 0.000 0.526 52 D N 0.049 120.533 120.400 0.141 0.000 2.178 52 D HA -0.192 4.413 4.640 -0.058 0.000 0.201 52 D C 1.005 177.352 176.300 0.079 0.000 0.980 52 D CA 1.150 55.200 54.000 0.085 0.000 0.842 52 D CB -0.008 40.819 40.800 0.046 0.000 0.948 52 D HN 0.310 nan 8.370 nan 0.000 0.472 53 Q N 0.418 120.270 119.800 0.086 0.000 2.204 53 Q HA 0.366 4.672 4.340 -0.058 0.000 0.209 53 Q C 0.149 176.209 176.000 0.100 0.000 0.861 53 Q CA -0.253 55.596 55.803 0.077 0.000 0.971 53 Q CB 0.794 29.568 28.738 0.060 0.000 1.095 53 Q HN 0.333 nan 8.270 nan 0.000 0.486 54 A N 1.054 123.946 122.820 0.121 0.000 2.540 54 A HA 0.222 4.507 4.320 -0.058 0.000 0.239 54 A C 0.111 177.847 177.584 0.252 0.000 1.061 54 A CA 0.536 52.674 52.037 0.168 0.000 0.758 54 A CB 0.220 19.294 19.000 0.123 0.000 0.991 54 A HN 0.100 nan 8.150 nan 0.000 0.502 55 T N 2.697 117.452 114.554 0.334 0.000 3.060 55 T HA 0.407 4.722 4.350 -0.058 0.000 0.367 55 T C 0.283 175.089 174.700 0.176 0.000 1.229 55 T CA 0.011 62.243 62.100 0.220 0.000 1.104 55 T CB 0.177 69.128 68.868 0.139 0.000 1.083 55 T HN 0.945 nan 8.240 nan 0.000 0.524 56 S N 2.920 118.607 115.700 -0.022 0.000 2.585 56 S HA 0.508 4.943 4.470 -0.058 0.000 0.273 56 S C 0.801 175.265 174.600 -0.227 0.000 1.339 56 S CA -0.702 57.173 58.200 -0.542 0.000 1.028 56 S CB 0.868 63.793 63.200 -0.459 0.000 0.906 56 S HN 0.577 nan 8.310 nan 0.000 0.528 57 L N 0.327 121.411 121.223 -0.233 0.000 2.713 57 L HA 0.489 4.794 4.340 -0.058 0.000 0.223 57 L C 1.061 177.904 176.870 -0.045 0.000 1.040 57 L CA -0.085 54.699 54.840 -0.092 0.000 0.894 57 L CB 0.271 42.294 42.059 -0.059 0.000 1.361 57 L HN 0.725 nan 8.230 nan 0.000 0.490 58 R N 0.068 120.526 120.500 -0.070 0.000 2.710 58 R HA 0.554 4.859 4.340 -0.058 0.000 0.270 58 R C -2.062 174.168 176.300 -0.116 0.000 1.021 58 R CA -0.578 55.500 56.100 -0.037 0.000 0.889 58 R CB 2.879 33.148 30.300 -0.052 0.000 1.243 58 R HN -0.010 nan 8.270 nan 0.000 0.464 59 I N 3.526 124.000 120.570 -0.160 0.000 2.465 59 I HA 0.469 4.605 4.170 -0.058 0.000 0.291 59 I C -1.750 174.258 176.117 -0.180 0.000 1.014 59 I CA -1.081 60.040 61.300 -0.298 0.000 1.093 59 I CB 1.734 39.343 38.000 -0.651 0.000 1.267 59 I HN 0.581 nan 8.210 nan 0.000 0.431 60 L N 8.027 129.183 121.223 -0.112 0.000 2.408 60 L HA 0.535 4.840 4.340 -0.058 0.000 0.268 60 L C -1.246 175.626 176.870 0.003 0.000 0.986 60 L CA -0.309 54.494 54.840 -0.062 0.000 0.820 60 L CB 1.786 43.813 42.059 -0.053 0.000 1.303 60 L HN 0.598 nan 8.230 nan 0.000 0.411 61 N N 2.648 121.342 118.700 -0.008 0.000 2.420 61 N HA 0.160 4.866 4.740 -0.058 0.000 0.249 61 N C -0.277 175.230 175.510 -0.005 0.000 1.033 61 N CA -0.216 52.854 53.050 0.033 0.000 0.944 61 N CB 0.743 39.230 38.487 0.000 0.000 1.113 61 N HN 0.796 nan 8.380 nan 0.000 0.502 62 N N 2.926 121.626 118.700 -0.000 0.000 2.268 62 N HA 0.161 4.866 4.740 -0.058 0.000 0.204 62 N C 1.039 176.409 175.510 -0.233 0.000 1.124 62 N CA 0.254 53.265 53.050 -0.065 0.000 0.838 62 N CB 0.127 38.614 38.487 -0.000 0.000 0.994 62 N HN 0.637 nan 8.380 nan 0.000 0.489 63 G N -0.514 108.187 108.800 -0.165 0.000 2.199 63 G HA2 -0.345 3.580 3.960 -0.058 0.000 0.254 63 G HA3 -0.345 3.580 3.960 -0.058 0.000 0.254 63 G C 0.596 175.370 174.900 -0.210 0.000 0.982 63 G CA 0.696 45.654 45.100 -0.237 0.000 0.632 63 G HN 0.633 nan 8.290 nan 0.000 0.529 64 H N -0.543 118.622 119.070 0.158 0.000 2.926 64 H HA 0.670 5.232 4.556 0.009 0.000 0.249 64 H C 1.183 176.648 175.328 0.228 0.000 0.963 64 H CA 0.849 57.053 56.048 0.261 0.000 1.158 64 H CB 0.911 30.782 29.762 0.180 0.000 1.445 64 H HN 1.026 nan 8.280 nan 0.000 0.452 65 A N 0.501 123.451 122.820 0.217 0.000 2.552 65 A HA 0.467 4.752 4.320 -0.058 0.000 0.308 65 A C -1.909 175.787 177.584 0.187 0.000 1.114 65 A CA -0.726 51.393 52.037 0.137 0.000 0.610 65 A CB 0.275 19.263 19.000 -0.019 0.000 1.402 65 A HN 0.178 nan 8.150 nan 0.000 0.563 66 F N 0.177 120.228 119.950 0.169 0.000 2.520 66 F HA 0.766 5.246 4.527 -0.079 0.000 0.322 66 F C -0.649 175.164 175.800 0.022 0.000 1.103 66 F CA -0.959 57.053 58.000 0.019 0.000 0.926 66 F CB 1.228 40.168 39.000 -0.100 0.000 1.154 66 F HN 0.483 nan 8.300 nan 0.000 0.453 67 N N 2.235 120.992 118.700 0.094 0.000 2.372 67 N HA 0.547 5.252 4.740 -0.058 0.000 0.291 67 N C -1.603 173.816 175.510 -0.153 0.000 1.024 67 N CA -0.996 52.038 53.050 -0.027 0.000 0.873 67 N CB 2.601 41.068 38.487 -0.033 0.000 1.206 67 N HN 0.445 nan 8.380 nan 0.000 0.486 68 V N 2.609 122.275 119.914 -0.413 0.000 2.348 68 V HA 0.145 4.231 4.120 -0.058 0.000 0.270 68 V C -0.056 175.786 176.094 -0.420 0.000 1.037 68 V CA -0.407 61.524 62.300 -0.615 0.000 0.872 68 V CB 0.637 31.715 31.823 -1.241 0.000 1.002 68 V HN 0.658 nan 8.190 nan 0.000 0.464 69 E N 4.462 124.483 120.200 -0.300 0.000 2.277 69 E HA 0.604 4.919 4.350 -0.058 0.000 0.274 69 E C -1.268 175.172 176.600 -0.266 0.000 1.022 69 E CA -0.366 55.954 56.400 -0.134 0.000 0.853 69 E CB 1.580 31.229 29.700 -0.085 0.000 1.086 69 E HN 0.474 nan 8.360 nan 0.000 0.397 70 F N 0.425 120.372 119.950 -0.005 0.000 2.575 70 F HA 0.179 4.672 4.527 -0.057 0.000 0.330 70 F C 0.174 176.003 175.800 0.048 0.000 1.056 70 F CA -1.182 56.836 58.000 0.031 0.000 0.964 70 F CB 1.234 40.249 39.000 0.024 0.000 1.258 70 F HN 0.332 nan 8.300 nan 0.000 0.484 71 D N 1.109 121.651 120.400 0.235 0.000 2.352 71 D HA 0.111 4.716 4.640 -0.058 0.000 0.245 71 D C -0.180 176.238 176.300 0.197 0.000 1.224 71 D CA -0.275 53.826 54.000 0.168 0.000 0.879 71 D CB 0.303 41.175 40.800 0.120 0.000 1.057 71 D HN 0.489 nan 8.370 nan 0.000 0.491 72 D N 1.273 121.806 120.400 0.223 0.000 2.525 72 D HA -0.031 4.575 4.640 -0.058 0.000 0.229 72 D C 0.763 177.231 176.300 0.278 0.000 1.202 72 D CA -0.238 53.919 54.000 0.260 0.000 0.828 72 D CB -0.316 40.744 40.800 0.434 0.000 1.008 72 D HN 0.210 nan 8.370 nan 0.000 0.493 73 S N -1.180 114.636 115.700 0.193 0.000 2.562 73 S HA 0.039 4.474 4.470 -0.058 0.000 0.221 73 S C 0.706 175.384 174.600 0.130 0.000 0.975 73 S CA -0.015 58.286 58.200 0.168 0.000 0.918 73 S CB -0.049 63.221 63.200 0.116 0.000 0.772 73 S HN 0.292 nan 8.310 nan 0.000 0.531 74 Q N -0.095 119.767 119.800 0.104 0.000 2.553 74 Q HA 0.340 4.645 4.340 -0.058 0.000 0.293 74 Q C -1.841 174.173 176.000 0.024 0.000 1.038 74 Q CA -0.864 54.975 55.803 0.059 0.000 0.777 74 Q CB 1.058 29.828 28.738 0.052 0.000 1.487 74 Q HN 0.000 nan 8.270 nan 0.000 0.426 75 D N 1.409 121.807 120.400 -0.003 0.000 2.767 75 D HA 0.067 4.672 4.640 -0.058 0.000 0.231 75 D C 0.195 176.495 176.300 -0.001 0.000 1.105 75 D CA 0.533 54.514 54.000 -0.031 0.000 1.024 75 D CB 0.288 41.063 40.800 -0.041 0.000 1.123 75 D HN 0.251 nan 8.370 nan 0.000 0.470 76 K N 0.248 120.660 120.400 0.019 0.000 2.165 76 K HA 0.278 4.563 4.320 -0.058 0.000 0.213 76 K C 0.761 177.393 176.600 0.053 0.000 1.036 76 K CA -0.089 56.224 56.287 0.044 0.000 0.981 76 K CB 0.024 32.566 32.500 0.068 0.000 1.059 76 K HN 0.108 nan 8.250 nan 0.000 0.457 77 A N 2.427 125.275 122.820 0.047 0.000 2.396 77 A HA 0.370 4.655 4.320 -0.058 0.000 0.279 77 A C -0.135 177.529 177.584 0.133 0.000 1.165 77 A CA -0.369 51.723 52.037 0.092 0.000 0.824 77 A CB -0.386 18.509 19.000 -0.176 0.000 1.100 77 A HN 0.261 nan 8.150 nan 0.000 0.516 78 V N 1.022 121.056 119.914 0.198 0.000 3.040 78 V HA 0.857 4.943 4.120 -0.058 0.000 0.312 78 V C -0.929 175.212 176.094 0.078 0.000 1.115 78 V CA -1.096 61.281 62.300 0.128 0.000 0.998 78 V CB 1.725 33.555 31.823 0.012 0.000 1.042 78 V HN 0.873 nan 8.190 nan 0.000 0.433 79 L N 2.554 123.757 121.223 -0.032 0.000 2.356 79 L HA 0.840 5.146 4.340 -0.058 0.000 0.277 79 L C -0.345 176.433 176.870 -0.153 0.000 0.996 79 L CA 0.052 54.752 54.840 -0.234 0.000 0.822 79 L CB 1.362 43.041 42.059 -0.634 0.000 1.256 79 L HN 0.970 nan 8.230 nan 0.000 0.413 80 K N 2.822 123.130 120.400 -0.154 0.000 2.469 80 K HA 0.895 5.180 4.320 -0.058 0.000 0.268 80 K C -0.330 176.198 176.600 -0.121 0.000 1.027 80 K CA -0.630 55.602 56.287 -0.092 0.000 0.893 80 K CB 1.722 34.189 32.500 -0.054 0.000 1.460 80 K HN 0.907 nan 8.250 nan 0.000 0.449 81 G N -0.085 108.668 108.800 -0.078 0.000 2.642 81 G HA2 0.114 4.040 3.960 -0.058 0.000 0.231 81 G HA3 0.114 4.040 3.960 -0.058 0.000 0.231 81 G C 0.478 175.326 174.900 -0.087 0.000 1.338 81 G CA -0.016 45.045 45.100 -0.065 0.000 0.883 81 G HN 1.338 nan 8.290 nan 0.000 0.570 82 G N -0.938 107.848 108.800 -0.025 0.000 2.583 82 G HA2 -0.049 3.876 3.960 -0.058 0.000 0.292 82 G HA3 -0.049 3.876 3.960 -0.058 0.000 0.292 82 G C -0.366 174.544 174.900 0.017 0.000 1.203 82 G CA 1.623 46.740 45.100 0.029 0.000 0.987 82 G HN 1.596 nan 8.290 nan 0.000 0.554 83 P HA 0.242 nan 4.420 nan 0.000 0.255 83 P C 0.769 178.036 177.300 -0.054 0.000 1.248 83 P CA 0.222 63.314 63.100 -0.013 0.000 0.807 83 P CB 0.041 31.744 31.700 0.004 0.000 1.150 84 L N 0.861 122.019 121.223 -0.108 0.000 2.397 84 L HA 0.306 4.611 4.340 -0.058 0.000 0.271 84 L C 0.657 177.547 176.870 0.034 0.000 1.148 84 L CA -0.136 54.657 54.840 -0.079 0.000 0.825 84 L CB 0.233 42.166 42.059 -0.210 0.000 1.117 84 L HN -0.134 nan 8.230 nan 0.000 0.456 85 D N 2.257 122.729 120.400 0.120 0.000 2.349 85 D HA 0.527 5.132 4.640 -0.058 0.000 0.232 85 D C 0.278 176.629 176.300 0.084 0.000 1.071 85 D CA 0.668 54.713 54.000 0.075 0.000 0.832 85 D CB 1.505 42.336 40.800 0.052 0.000 1.086 85 D HN 0.725 nan 8.370 nan 0.000 0.504 86 G N 2.997 111.811 108.800 0.023 0.000 2.545 86 G HA2 -0.144 3.781 3.960 -0.058 0.000 0.216 86 G HA3 -0.144 3.781 3.960 -0.058 0.000 0.216 86 G C -0.609 174.283 174.900 -0.013 0.000 1.314 86 G CA -0.335 44.738 45.100 -0.045 0.000 0.906 86 G HN 0.565 nan 8.290 nan 0.000 0.563 87 T N 0.678 115.154 114.554 -0.130 0.000 2.797 87 T HA 0.631 4.946 4.350 -0.058 0.000 0.279 87 T C -1.056 173.496 174.700 -0.246 0.000 0.991 87 T CA -0.017 62.019 62.100 -0.107 0.000 0.979 87 T CB 1.283 70.068 68.868 -0.139 0.000 0.943 87 T HN 0.497 nan 8.240 nan 0.000 0.444 88 Y N 1.562 121.747 120.300 -0.192 0.000 2.341 88 Y HA 0.494 5.008 4.550 -0.059 0.000 0.338 88 Y C 0.622 176.406 175.900 -0.193 0.000 0.965 88 Y CA -1.064 56.916 58.100 -0.200 0.000 1.108 88 Y CB 1.479 39.847 38.460 -0.152 0.000 1.180 88 Y HN 0.368 nan 8.280 nan 0.000 0.458 89 R N 3.249 123.561 120.500 -0.314 0.000 2.297 89 R HA 0.378 4.684 4.340 -0.058 0.000 0.308 89 R C -1.032 175.188 176.300 -0.134 0.000 1.029 89 R CA -0.982 54.922 56.100 -0.326 0.000 0.929 89 R CB 0.720 30.571 30.300 -0.749 0.000 1.046 89 R HN 0.688 nan 8.270 nan 0.000 0.461 90 L N 5.790 126.994 121.223 -0.032 0.000 2.462 90 L HA 0.097 4.402 4.340 -0.058 0.000 0.272 90 L C 0.443 177.253 176.870 -0.100 0.000 1.166 90 L CA 0.857 55.526 54.840 -0.284 0.000 0.880 90 L CB 0.695 42.422 42.059 -0.552 0.000 1.142 90 L HN 0.861 nan 8.230 nan 0.000 0.473 91 I N 2.556 123.142 120.570 0.027 0.000 3.883 91 I HA 0.190 4.325 4.170 -0.058 0.000 0.305 91 I C -0.316 175.932 176.117 0.217 0.000 1.247 91 I CA 0.074 61.509 61.300 0.225 0.000 1.350 91 I CB 0.249 38.469 38.000 0.367 0.000 1.194 91 I HN 0.907 nan 8.210 nan 0.000 0.441 92 Q N 0.449 120.340 119.800 0.152 0.000 2.776 92 Q HA 0.371 4.676 4.340 -0.058 0.000 0.289 92 Q C -1.328 174.798 176.000 0.210 0.000 0.912 92 Q CA -0.824 55.110 55.803 0.218 0.000 0.789 92 Q CB 1.194 29.994 28.738 0.104 0.000 1.498 92 Q HN 0.147 nan 8.270 nan 0.000 0.408 93 F N -1.129 118.933 119.950 0.187 0.000 2.599 93 F HA 0.933 5.429 4.527 -0.052 0.000 0.311 93 F C -0.955 174.836 175.800 -0.014 0.000 1.076 93 F CA -0.561 57.445 58.000 0.010 0.000 0.937 93 F CB 1.921 40.890 39.000 -0.051 0.000 1.282 93 F HN 0.902 nan 8.300 nan 0.000 0.460 94 H N -0.488 118.655 119.070 0.122 0.000 2.933 94 H HA 0.654 5.179 4.556 -0.052 0.000 0.310 94 H C -2.257 172.893 175.328 -0.297 0.000 1.351 94 H CA -1.123 54.848 56.048 -0.129 0.000 1.137 94 H CB 1.729 31.420 29.762 -0.118 0.000 1.853 94 H HN 0.653 nan 8.280 nan 0.000 0.539 95 F N -0.407 119.490 119.950 -0.087 0.000 2.640 95 F HA 0.515 5.003 4.527 -0.065 0.000 0.324 95 F C 0.062 175.914 175.800 0.086 0.000 1.077 95 F CA -0.678 57.380 58.000 0.097 0.000 0.965 95 F CB 1.841 41.071 39.000 0.383 0.000 1.351 95 F HN 0.421 nan 8.300 nan 0.000 0.487 96 H N -0.085 119.343 119.070 0.597 0.000 2.667 96 H HA 0.360 4.884 4.556 -0.053 0.000 0.353 96 H C -1.560 174.090 175.328 0.537 0.000 1.072 96 H CA -0.909 55.348 56.048 0.348 0.000 1.214 96 H CB 2.138 32.065 29.762 0.275 0.000 1.600 96 H HN 0.809 nan 8.280 nan 0.000 0.527 97 W N 1.598 123.141 121.300 0.405 0.000 3.042 97 W HA 0.695 5.309 4.660 -0.077 0.000 0.342 97 W C -0.738 175.982 176.519 0.336 0.000 1.240 97 W CA -1.333 56.202 57.345 0.316 0.000 1.166 97 W CB 0.509 30.160 29.460 0.319 0.000 1.469 97 W HN 0.684 nan 8.180 nan 0.000 0.579 98 G N -0.242 108.823 108.800 0.440 0.000 2.601 98 G HA2 0.423 4.349 3.960 -0.058 0.000 0.317 98 G HA3 0.423 4.349 3.960 -0.058 0.000 0.317 98 G C 0.218 175.343 174.900 0.374 0.000 1.246 98 G CA -0.418 44.907 45.100 0.375 0.000 1.012 98 G HN 0.929 nan 8.290 nan 0.000 0.494 99 S N -1.511 114.367 115.700 0.297 0.000 2.528 99 S HA 0.307 4.743 4.470 -0.058 0.000 0.219 99 S C 0.593 175.301 174.600 0.181 0.000 0.985 99 S CA 0.025 58.365 58.200 0.235 0.000 0.914 99 S CB -0.306 63.011 63.200 0.195 0.000 0.776 99 S HN 0.309 nan 8.310 nan 0.000 0.526 100 L N 0.591 121.916 121.223 0.169 0.000 2.376 100 L HA 0.491 4.796 4.340 -0.058 0.000 0.258 100 L C -0.105 176.819 176.870 0.090 0.000 1.013 100 L CA -0.934 53.973 54.840 0.112 0.000 0.822 100 L CB 1.593 43.709 42.059 0.094 0.000 1.388 100 L HN -0.199 nan 8.230 nan 0.000 0.413 101 D N 1.336 121.770 120.400 0.056 0.000 2.221 101 D HA -0.107 4.499 4.640 -0.058 0.000 0.204 101 D C 1.791 178.096 176.300 0.008 0.000 0.982 101 D CA 1.512 55.532 54.000 0.034 0.000 0.857 101 D CB 0.052 40.862 40.800 0.016 0.000 0.934 101 D HN 0.823 nan 8.370 nan 0.000 0.475 102 G N -0.193 108.606 108.800 -0.002 0.000 2.848 102 G HA2 -0.037 3.888 3.960 -0.058 0.000 0.208 102 G HA3 -0.037 3.888 3.960 -0.058 0.000 0.208 102 G C 0.431 175.282 174.900 -0.082 0.000 1.152 102 G CA 0.140 45.215 45.100 -0.042 0.000 0.789 102 G HN 0.398 nan 8.290 nan 0.000 0.531 103 Q N -3.737 116.018 119.800 -0.075 0.000 2.590 103 Q HA 0.610 4.915 4.340 -0.058 0.000 0.295 103 Q C 0.105 175.963 176.000 -0.238 0.000 0.973 103 Q CA -0.558 55.108 55.803 -0.227 0.000 0.768 103 Q CB 1.460 30.108 28.738 -0.151 0.000 1.479 103 Q HN 0.355 nan 8.270 nan 0.000 0.419 104 G N 0.440 108.847 108.800 -0.655 0.000 3.211 104 G HA2 -0.161 3.764 3.960 -0.058 0.000 0.202 104 G HA3 -0.161 3.764 3.960 -0.058 0.000 0.202 104 G C 0.090 174.827 174.900 -0.271 0.000 1.035 104 G CA 0.074 44.943 45.100 -0.384 0.000 0.846 104 G HN 1.131 nan 8.290 nan 0.000 0.464 105 S N 0.464 116.059 115.700 -0.174 0.000 2.603 105 S HA 0.603 5.038 4.470 -0.058 0.000 0.268 105 S C 0.836 175.445 174.600 0.015 0.000 1.317 105 S CA 0.622 58.889 58.200 0.112 0.000 1.012 105 S CB 2.053 65.481 63.200 0.380 0.000 0.926 105 S HN 0.371 nan 8.310 nan 0.000 0.539 106 E N 0.581 120.890 120.200 0.182 0.000 2.079 106 E HA 0.047 4.363 4.350 -0.058 0.000 0.191 106 E C -0.086 176.526 176.600 0.019 0.000 0.961 106 E CA 0.452 56.916 56.400 0.107 0.000 0.823 106 E CB -0.171 29.540 29.700 0.017 0.000 0.789 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.614 119.805 119.070 0.202 0.000 2.607 107 H HA 0.163 4.684 4.556 -0.058 0.000 0.367 107 H C 0.082 175.575 175.328 0.274 0.000 1.181 107 H CA 0.424 56.594 56.048 0.203 0.000 1.402 107 H CB 1.011 30.930 29.762 0.261 0.000 1.474 107 H HN 0.022 nan 8.280 nan 0.000 0.596 108 T N -1.253 113.429 114.554 0.213 0.000 2.906 108 T HA 0.607 4.922 4.350 -0.058 0.000 0.295 108 T C -0.944 173.731 174.700 -0.041 0.000 1.075 108 T CA -1.013 61.103 62.100 0.027 0.000 1.005 108 T CB 1.205 70.041 68.868 -0.053 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.329 122.158 119.914 -0.141 0.000 2.376 109 V HA 0.373 4.459 4.120 -0.058 0.000 0.287 109 V C -0.521 175.483 176.094 -0.149 0.000 1.015 109 V CA -0.602 61.590 62.300 -0.180 0.000 0.834 109 V CB 0.708 32.459 31.823 -0.121 0.000 1.001 109 V HN 1.116 nan 8.190 nan 0.000 0.428 110 D N 4.816 125.132 120.400 -0.139 0.000 2.708 110 D HA -0.169 4.436 4.640 -0.058 0.000 0.236 110 D C 1.054 177.305 176.300 -0.081 0.000 1.146 110 D CA 0.888 54.842 54.000 -0.078 0.000 0.662 110 D CB -0.446 40.334 40.800 -0.033 0.000 1.059 110 D HN 0.795 nan 8.370 nan 0.000 0.428 111 K N -2.623 117.721 120.400 -0.094 0.000 3.547 111 K HA -0.266 4.019 4.320 -0.058 0.000 0.309 111 K C 0.559 177.082 176.600 -0.129 0.000 1.324 111 K CA 1.397 57.629 56.287 -0.091 0.000 0.988 111 K CB -1.381 31.079 32.500 -0.066 0.000 1.261 111 K HN 0.617 nan 8.250 nan 0.000 0.444 112 K N 2.380 122.674 120.400 -0.177 0.000 2.379 112 K HA 0.117 4.403 4.320 -0.058 0.000 0.284 112 K C -0.445 175.952 176.600 -0.337 0.000 1.044 112 K CA 0.110 56.230 56.287 -0.278 0.000 0.974 112 K CB 0.503 32.782 32.500 -0.368 0.000 0.962 112 K HN -0.024 nan 8.250 nan 0.000 0.474 113 K N 3.750 123.954 120.400 -0.327 0.000 2.185 113 K HA 0.181 4.466 4.320 -0.058 0.000 0.269 113 K C -0.885 175.510 176.600 -0.342 0.000 0.987 113 K CA -0.612 55.500 56.287 -0.292 0.000 0.865 113 K CB 0.901 33.224 32.500 -0.295 0.000 1.090 113 K HN 0.403 nan 8.250 nan 0.000 0.450 114 Y N 0.057 120.244 120.300 -0.188 0.000 2.392 114 Y HA 0.152 4.666 4.550 -0.059 0.000 0.323 114 Y C 1.479 177.353 175.900 -0.043 0.000 1.291 114 Y CA -0.089 57.954 58.100 -0.095 0.000 1.345 114 Y CB 0.986 39.434 38.460 -0.020 0.000 1.320 114 Y HN 0.735 nan 8.280 nan 0.000 0.518 115 A N 0.865 123.798 122.820 0.189 0.000 2.015 115 A HA 0.320 4.605 4.320 -0.058 0.000 0.219 115 A C 0.827 178.527 177.584 0.193 0.000 1.163 115 A CA 1.715 53.829 52.037 0.127 0.000 0.646 115 A CB -0.568 18.490 19.000 0.096 0.000 0.806 115 A HN 0.769 nan 8.150 nan 0.000 0.448 116 A N -1.898 121.084 122.820 0.270 0.000 2.536 116 A HA 0.671 4.956 4.320 -0.058 0.000 0.293 116 A C -1.050 176.768 177.584 0.390 0.000 1.119 116 A CA -0.168 52.086 52.037 0.362 0.000 0.654 116 A CB 0.694 19.922 19.000 0.380 0.000 1.291 116 A HN 0.225 nan 8.150 nan 0.000 0.439 117 E N -0.119 120.328 120.200 0.412 0.000 2.291 117 E HA 0.487 4.802 4.350 -0.058 0.000 0.276 117 E C -2.061 174.613 176.600 0.125 0.000 0.896 117 E CA -0.635 55.916 56.400 0.251 0.000 0.774 117 E CB 1.750 31.571 29.700 0.202 0.000 1.227 117 E HN 0.773 nan 8.360 nan 0.000 0.413 118 L N 4.611 125.841 121.223 0.011 0.000 2.292 118 L HA 0.420 4.725 4.340 -0.058 0.000 0.284 118 L C -1.431 175.328 176.870 -0.185 0.000 1.065 118 L CA -0.010 54.644 54.840 -0.310 0.000 0.806 118 L CB 0.881 42.751 42.059 -0.315 0.000 1.175 118 L HN 0.623 nan 8.230 nan 0.000 0.431 119 H N 5.570 124.452 119.070 -0.313 0.000 2.708 119 H HA 0.453 4.973 4.556 -0.059 0.000 0.320 119 H C -1.049 174.152 175.328 -0.210 0.000 0.991 119 H CA -0.825 55.107 56.048 -0.194 0.000 1.243 119 H CB 1.332 30.973 29.762 -0.202 0.000 1.446 119 H HN 0.500 nan 8.280 nan 0.000 0.502 120 L N 4.689 125.946 121.223 0.058 0.000 2.262 120 L HA 0.255 4.560 4.340 -0.058 0.000 0.288 120 L C -0.395 176.452 176.870 -0.038 0.000 1.035 120 L CA -0.694 54.164 54.840 0.030 0.000 0.820 120 L CB 1.111 43.239 42.059 0.115 0.000 1.204 120 L HN 0.363 nan 8.230 nan 0.000 0.424 121 V N 2.906 122.763 119.914 -0.095 0.000 2.432 121 V HA 0.338 4.424 4.120 -0.058 0.000 0.275 121 V C -0.426 175.572 176.094 -0.161 0.000 1.043 121 V CA -0.591 61.703 62.300 -0.009 0.000 0.925 121 V CB 0.722 32.655 31.823 0.185 0.000 0.985 121 V HN 0.631 nan 8.190 nan 0.000 0.466 122 H N 3.286 122.450 119.070 0.157 0.000 2.768 122 H HA 0.645 5.168 4.556 -0.055 0.000 0.371 122 H C -0.756 174.789 175.328 0.362 0.000 1.151 122 H CA -0.742 55.424 56.048 0.196 0.000 1.165 122 H CB 1.550 31.373 29.762 0.102 0.000 1.722 122 H HN 0.786 nan 8.280 nan 0.000 0.543 123 W N 1.035 122.542 121.300 0.344 0.000 2.666 123 W HA 0.433 5.058 4.660 -0.058 0.000 0.334 123 W C -0.658 175.866 176.519 0.008 0.000 1.051 123 W CA -0.918 56.549 57.345 0.203 0.000 1.224 123 W CB 0.931 30.483 29.460 0.153 0.000 1.405 123 W HN 0.457 nan 8.180 nan 0.000 0.513 124 N N 3.235 121.910 118.700 -0.042 0.000 2.427 124 N HA -0.014 4.691 4.740 -0.058 0.000 0.269 124 N C 0.664 176.036 175.510 -0.230 0.000 1.235 124 N CA 0.581 53.240 53.050 -0.652 0.000 0.934 124 N CB 0.814 38.968 38.487 -0.555 0.000 1.121 124 N HN 0.539 nan 8.380 nan 0.000 0.480 128 Y N 1.689 122.031 120.300 0.069 0.000 2.468 128 Y HA 0.248 4.763 4.550 -0.058 0.000 0.268 128 Y C 1.774 177.726 175.900 0.086 0.000 1.177 128 Y CA 0.243 58.380 58.100 0.062 0.000 1.265 128 Y CB 1.345 39.823 38.460 0.030 0.000 1.103 128 Y HN 0.466 nan 8.280 nan 0.000 0.522 129 G N 1.176 110.142 108.800 0.277 0.000 3.444 129 G HA2 -0.380 3.545 3.960 -0.058 0.000 0.222 129 G HA3 -0.380 3.545 3.960 -0.058 0.000 0.222 129 G C -0.126 174.849 174.900 0.126 0.000 1.358 129 G CA 0.808 46.038 45.100 0.216 0.000 0.880 129 G HN 0.505 nan 8.290 nan 0.000 0.555 130 D N -1.801 118.507 120.400 -0.155 0.000 2.596 130 D HA 0.583 5.188 4.640 -0.058 0.000 0.262 130 D C 0.575 176.404 176.300 -0.786 0.000 1.210 130 D CA -0.344 53.250 54.000 -0.676 0.000 0.873 130 D CB 0.042 40.653 40.800 -0.314 0.000 1.408 130 D HN 0.269 nan 8.370 nan 0.000 0.441 131 F N 0.814 120.056 119.950 -1.181 0.000 2.161 131 F HA 0.063 4.559 4.527 -0.051 0.000 0.300 131 F C 2.093 177.696 175.800 -0.328 0.000 1.089 131 F CA 2.365 59.911 58.000 -0.756 0.000 1.282 131 F CB -0.328 38.281 39.000 -0.652 0.000 1.010 131 F HN 0.521 nan 8.300 nan 0.000 0.485 132 G N 0.322 109.072 108.800 -0.083 0.000 2.421 132 G HA2 -0.236 3.689 3.960 -0.058 0.000 0.216 132 G HA3 -0.236 3.689 3.960 -0.058 0.000 0.216 132 G C 1.789 176.600 174.900 -0.149 0.000 1.171 132 G CA 0.639 45.704 45.100 -0.059 0.000 0.775 132 G HN 0.171 nan 8.290 nan 0.000 0.543 133 K N 0.890 121.200 120.400 -0.150 0.000 2.097 133 K HA 0.096 4.381 4.320 -0.058 0.000 0.205 133 K C 2.872 179.329 176.600 -0.238 0.000 1.050 133 K CA 1.036 57.238 56.287 -0.140 0.000 0.938 133 K CB -0.626 31.846 32.500 -0.047 0.000 0.718 133 K HN 0.265 nan 8.250 nan 0.000 0.442 134 A N 1.408 124.091 122.820 -0.228 0.000 1.940 134 A HA -0.126 4.160 4.320 -0.058 0.000 0.219 134 A C 2.058 179.432 177.584 -0.349 0.000 1.176 134 A CA 1.810 53.705 52.037 -0.237 0.000 0.631 134 A CB -0.688 18.243 19.000 -0.114 0.000 0.814 134 A HN 0.165 nan 8.150 nan 0.000 0.446 135 V N -2.770 116.897 119.914 -0.412 0.000 3.611 135 V HA 0.043 4.129 4.120 -0.058 0.000 0.281 135 V C 0.905 176.873 176.094 -0.211 0.000 1.247 135 V CA 1.175 63.282 62.300 -0.320 0.000 1.198 135 V CB -1.056 30.580 31.823 -0.311 0.000 0.977 135 V HN 0.615 nan 8.190 nan 0.000 0.445 136 Q N -0.150 119.505 119.800 -0.241 0.000 2.159 136 Q HA 0.328 4.633 4.340 -0.058 0.000 0.217 136 Q C -0.292 175.562 176.000 -0.244 0.000 0.818 136 Q CA -0.111 55.575 55.803 -0.195 0.000 1.008 136 Q CB 0.809 29.443 28.738 -0.172 0.000 1.148 136 Q HN 0.652 nan 8.270 nan 0.000 0.491 137 Q N 0.712 120.323 119.800 -0.315 0.000 2.365 137 Q HA 0.251 4.556 4.340 -0.058 0.000 0.269 137 Q C -2.063 173.847 176.000 -0.150 0.000 1.061 137 Q CA -2.088 53.514 55.803 -0.334 0.000 0.816 137 Q CB 1.726 29.994 28.738 -0.783 0.000 1.325 137 Q HN -0.100 nan 8.270 nan 0.000 0.446 138 P HA -0.122 nan 4.420 nan 0.000 0.226 138 P C 0.001 177.323 177.300 0.036 0.000 1.153 138 P CA 1.229 64.326 63.100 -0.006 0.000 0.777 138 P CB 0.400 32.108 31.700 0.013 0.000 0.794 139 D N -1.586 118.866 120.400 0.088 0.000 2.804 139 D HA 0.162 4.768 4.640 -0.058 0.000 0.308 139 D C 1.466 177.948 176.300 0.303 0.000 1.371 139 D CA -0.586 53.526 54.000 0.187 0.000 0.823 139 D CB -0.865 40.066 40.800 0.217 0.000 1.126 139 D HN -0.012 nan 8.370 nan 0.000 0.467 140 G N 0.115 109.011 108.800 0.160 0.000 2.464 140 G HA2 0.176 4.101 3.960 -0.058 0.000 0.217 140 G HA3 0.176 4.101 3.960 -0.058 0.000 0.217 140 G C 0.574 175.614 174.900 0.235 0.000 1.138 140 G CA 0.325 45.526 45.100 0.170 0.000 0.793 140 G HN 0.301 nan 8.290 nan 0.000 0.539 141 L N -0.644 120.697 121.223 0.197 0.000 2.333 141 L HA 0.775 5.080 4.340 -0.058 0.000 0.263 141 L C -0.709 176.188 176.870 0.045 0.000 1.014 141 L CA -1.211 53.746 54.840 0.195 0.000 0.820 141 L CB 2.523 44.587 42.059 0.007 0.000 1.352 141 L HN -0.005 nan 8.230 nan 0.000 0.421 142 A N 1.473 124.261 122.820 -0.054 0.000 2.402 142 A HA 0.754 5.040 4.320 -0.058 0.000 0.291 142 A C -1.303 176.122 177.584 -0.265 0.000 1.051 142 A CA -0.429 51.367 52.037 -0.402 0.000 0.716 142 A CB 1.637 20.120 19.000 -0.861 0.000 1.223 142 A HN 0.321 nan 8.150 nan 0.000 0.425 143 V N 3.119 122.704 119.914 -0.548 0.000 2.448 143 V HA 0.440 4.525 4.120 -0.058 0.000 0.295 143 V C -0.573 175.310 176.094 -0.352 0.000 1.025 143 V CA -0.560 61.435 62.300 -0.509 0.000 0.859 143 V CB 1.482 32.599 31.823 -1.176 0.000 0.988 143 V HN 0.824 nan 8.190 nan 0.000 0.431 144 L N 5.115 126.302 121.223 -0.060 0.000 2.257 144 L HA 0.799 5.104 4.340 -0.058 0.000 0.290 144 L C 0.534 177.467 176.870 0.104 0.000 1.044 144 L CA 0.369 55.203 54.840 -0.009 0.000 0.810 144 L CB 0.747 42.828 42.059 0.035 0.000 1.193 144 L HN 0.711 nan 8.230 nan 0.000 0.425 145 G N 6.261 115.155 108.800 0.157 0.000 2.356 145 G HA2 0.647 4.572 3.960 -0.058 0.000 0.322 145 G HA3 0.647 4.572 3.960 -0.058 0.000 0.322 145 G C -0.940 173.915 174.900 -0.074 0.000 1.125 145 G CA -0.451 44.775 45.100 0.210 0.000 0.885 145 G HN 0.601 nan 8.290 nan 0.000 0.467 146 I N 1.430 121.929 120.570 -0.118 0.000 2.499 146 I HA 0.308 4.444 4.170 -0.058 0.000 0.288 146 I C -0.850 175.154 176.117 -0.188 0.000 1.048 146 I CA -0.658 60.539 61.300 -0.171 0.000 1.062 146 I CB 2.141 40.113 38.000 -0.047 0.000 1.238 146 I HN 0.247 nan 8.210 nan 0.000 0.426 147 F N 5.899 125.804 119.950 -0.075 0.000 2.389 147 F HA 0.407 4.899 4.527 -0.058 0.000 0.337 147 F C -0.063 175.658 175.800 -0.131 0.000 1.112 147 F CA -0.359 57.502 58.000 -0.231 0.000 1.192 147 F CB 0.643 39.117 39.000 -0.876 0.000 1.185 147 F HN 0.142 nan 8.300 nan 0.000 0.552 148 L N 3.290 124.638 121.223 0.207 0.000 2.341 148 L HA 0.460 4.765 4.340 -0.058 0.000 0.278 148 L C -0.441 176.563 176.870 0.224 0.000 1.005 148 L CA -0.715 54.232 54.840 0.179 0.000 0.818 148 L CB 1.782 43.946 42.059 0.173 0.000 1.259 148 L HN 0.590 nan 8.230 nan 0.000 0.418 149 K N 1.881 122.394 120.400 0.187 0.000 2.328 149 K HA 0.806 5.091 4.320 -0.058 0.000 0.246 149 K C -1.181 175.471 176.600 0.086 0.000 0.955 149 K CA -0.944 55.460 56.287 0.196 0.000 0.817 149 K CB 2.069 34.712 32.500 0.239 0.000 1.208 149 K HN 0.148 nan 8.250 nan 0.000 0.432 150 V N 1.895 121.841 119.914 0.054 0.000 2.432 150 V HA 0.466 4.551 4.120 -0.058 0.000 0.271 150 V C 0.547 176.650 176.094 0.015 0.000 1.046 150 V CA 0.686 62.993 62.300 0.013 0.000 0.945 150 V CB 0.256 32.079 31.823 -0.000 0.000 0.992 150 V HN 1.104 nan 8.190 nan 0.000 0.471 151 G N 3.729 112.533 108.800 0.006 0.000 3.074 151 G HA2 0.276 4.201 3.960 -0.058 0.000 0.127 151 G HA3 0.276 4.201 3.960 -0.058 0.000 0.127 151 G C -0.095 174.807 174.900 0.002 0.000 1.216 151 G CA 0.278 45.383 45.100 0.009 0.000 1.390 151 G HN 0.812 nan 8.290 nan 0.000 0.676 152 S N 0.571 116.275 115.700 0.008 0.000 2.592 152 S HA 0.673 5.108 4.470 -0.058 0.000 0.271 152 S C 0.567 175.168 174.600 0.003 0.000 1.326 152 S CA 0.459 58.662 58.200 0.005 0.000 1.024 152 S CB 1.339 64.545 63.200 0.010 0.000 0.921 152 S HN 1.758 nan 8.310 nan 0.000 0.527 153 A N 1.310 124.130 122.820 0.001 0.000 2.425 153 A HA 0.464 4.749 4.320 -0.058 0.000 0.242 153 A C 0.288 177.881 177.584 0.015 0.000 1.077 153 A CA -0.372 51.665 52.037 -0.000 0.000 0.781 153 A CB -0.060 18.941 19.000 0.002 0.000 1.020 153 A HN 0.788 nan 8.150 nan 0.000 0.494 154 K N 2.425 122.838 120.400 0.023 0.000 2.347 154 K HA 0.453 4.739 4.320 -0.058 0.000 0.262 154 K C -2.309 174.332 176.600 0.069 0.000 1.052 154 K CA -2.241 54.076 56.287 0.050 0.000 0.946 154 K CB 1.065 33.605 32.500 0.066 0.000 1.220 154 K HN 0.275 nan 8.250 nan 0.000 0.450 155 P HA -0.161 nan 4.420 nan 0.000 0.216 155 P C 0.899 178.264 177.300 0.108 0.000 1.157 155 P CA 1.417 64.558 63.100 0.068 0.000 0.880 155 P CB 0.234 31.962 31.700 0.047 0.000 0.791 156 G N -1.012 107.858 108.800 0.116 0.000 2.559 156 G HA2 -0.188 3.737 3.960 -0.058 0.000 0.216 156 G HA3 -0.188 3.737 3.960 -0.058 0.000 0.216 156 G C 1.308 176.416 174.900 0.346 0.000 1.126 156 G CA 0.231 45.429 45.100 0.164 0.000 0.778 156 G HN 0.242 nan 8.290 nan 0.000 0.543 157 L N -0.494 120.905 121.223 0.293 0.000 2.416 157 L HA 0.304 4.610 4.340 -0.058 0.000 0.216 157 L C 2.504 179.541 176.870 0.278 0.000 1.098 157 L CA 0.991 56.036 54.840 0.342 0.000 0.840 157 L CB -0.017 42.176 42.059 0.224 0.000 0.981 157 L HN 0.151 nan 8.230 nan 0.000 0.462 158 Q N 0.471 120.393 119.800 0.204 0.000 2.152 158 Q HA -0.260 4.045 4.340 -0.058 0.000 0.206 158 Q C 2.071 178.179 176.000 0.179 0.000 0.985 158 Q CA 1.956 57.848 55.803 0.148 0.000 0.863 158 Q CB -0.130 28.671 28.738 0.105 0.000 0.904 158 Q HN 0.477 nan 8.270 nan 0.000 0.422 159 K N -1.133 119.434 120.400 0.278 0.000 2.147 159 K HA -0.093 4.193 4.320 -0.058 0.000 0.205 159 K C 1.937 178.749 176.600 0.354 0.000 1.049 159 K CA 1.336 57.810 56.287 0.311 0.000 0.936 159 K CB -0.016 32.726 32.500 0.403 0.000 0.722 159 K HN 0.085 nan 8.250 nan 0.000 0.446 160 V N 0.704 120.799 119.914 0.302 0.000 2.379 160 V HA -0.192 3.894 4.120 -0.058 0.000 0.245 160 V C 2.227 178.236 176.094 -0.142 0.000 1.044 160 V CA 1.297 63.604 62.300 0.011 0.000 1.036 160 V CB -0.223 31.632 31.823 0.054 0.000 0.664 160 V HN 0.059 nan 8.190 nan 0.000 0.453 161 V N 0.323 120.237 119.914 0.000 0.000 2.332 161 V HA -0.267 3.818 4.120 -0.058 0.000 0.248 161 V C 2.149 178.197 176.094 -0.076 0.000 1.055 161 V CA 2.213 64.493 62.300 -0.032 0.000 1.038 161 V CB -0.654 31.194 31.823 0.042 0.000 0.651 161 V HN 0.580 nan 8.190 nan 0.000 0.450 162 D N -0.766 119.626 120.400 -0.013 0.000 2.348 162 D HA -0.064 4.541 4.640 -0.058 0.000 0.216 162 D C 1.762 178.039 176.300 -0.038 0.000 0.970 162 D CA 0.845 54.838 54.000 -0.013 0.000 0.889 162 D CB 0.450 41.268 40.800 0.031 0.000 0.912 162 D HN 0.395 nan 8.370 nan 0.000 0.524 163 V N 0.451 120.317 119.914 -0.080 0.000 3.650 163 V HA 0.038 4.124 4.120 -0.058 0.000 0.271 163 V C 2.015 177.964 176.094 -0.241 0.000 1.281 163 V CA 0.209 62.442 62.300 -0.112 0.000 1.120 163 V CB -0.023 31.762 31.823 -0.064 0.000 0.856 163 V HN 0.098 nan 8.190 nan 0.000 0.443 164 L N -0.330 120.700 121.223 -0.322 0.000 2.127 164 L HA -0.148 4.157 4.340 -0.058 0.000 0.211 164 L C 2.185 178.915 176.870 -0.235 0.000 1.089 164 L CA 1.712 56.320 54.840 -0.388 0.000 0.757 164 L CB -0.691 41.100 42.059 -0.447 0.000 0.899 164 L HN 0.345 nan 8.230 nan 0.000 0.434 165 D N -0.215 120.090 120.400 -0.158 0.000 2.263 165 D HA -0.123 4.482 4.640 -0.058 0.000 0.208 165 D C 2.248 178.491 176.300 -0.095 0.000 0.971 165 D CA 1.616 55.553 54.000 -0.105 0.000 0.867 165 D CB 0.147 40.904 40.800 -0.072 0.000 0.929 165 D HN 0.393 nan 8.370 nan 0.000 0.492 166 S N 0.266 115.901 115.700 -0.107 0.000 2.562 166 S HA -0.014 4.421 4.470 -0.058 0.000 0.221 166 S C 1.446 175.986 174.600 -0.100 0.000 0.975 166 S CA -0.191 57.957 58.200 -0.087 0.000 0.918 166 S CB -0.360 62.796 63.200 -0.073 0.000 0.772 166 S HN 0.414 nan 8.310 nan 0.000 0.531 167 I N -2.429 118.059 120.570 -0.136 0.000 3.083 167 I HA 0.502 4.637 4.170 -0.058 0.000 0.336 167 I C 0.954 177.002 176.117 -0.114 0.000 1.497 167 I CA -0.759 60.465 61.300 -0.128 0.000 0.936 167 I CB 0.466 38.363 38.000 -0.172 0.000 1.671 167 I HN -0.057 nan 8.210 nan 0.000 0.535 168 K N 1.773 122.118 120.400 -0.091 0.000 2.103 168 K HA -0.072 4.213 4.320 -0.058 0.000 0.207 168 K C 0.790 177.364 176.600 -0.043 0.000 1.048 168 K CA 1.963 58.208 56.287 -0.070 0.000 0.930 168 K CB 0.074 32.542 32.500 -0.053 0.000 0.716 168 K HN 0.714 nan 8.250 nan 0.000 0.444 169 T N -1.625 112.907 114.554 -0.037 0.000 2.940 169 T HA 0.238 4.554 4.350 -0.058 0.000 0.288 169 T C -0.587 174.098 174.700 -0.024 0.000 1.033 169 T CA -1.111 60.977 62.100 -0.021 0.000 1.033 169 T CB 1.848 70.706 68.868 -0.016 0.000 1.079 169 T HN 0.078 nan 8.240 nan 0.000 0.496 170 K N 0.159 120.548 120.400 -0.019 0.000 2.511 170 K HA 0.289 4.574 4.320 -0.058 0.000 0.280 170 K C 1.412 177.985 176.600 -0.045 0.000 1.008 170 K CA 1.344 57.607 56.287 -0.040 0.000 1.050 170 K CB -0.639 31.826 32.500 -0.058 0.000 0.889 170 K HN 1.129 nan 8.250 nan 0.000 0.484 171 G N 3.134 111.904 108.800 -0.050 0.000 2.217 171 G HA2 -0.263 3.662 3.960 -0.058 0.000 0.246 171 G HA3 -0.263 3.662 3.960 -0.058 0.000 0.246 171 G C -0.171 174.705 174.900 -0.041 0.000 0.990 171 G CA 0.100 45.173 45.100 -0.045 0.000 0.627 171 G HN 0.599 nan 8.290 nan 0.000 0.522 172 K N 1.317 121.690 120.400 -0.044 0.000 2.218 172 K HA 0.565 4.850 4.320 -0.058 0.000 0.276 172 K C 0.330 176.895 176.600 -0.059 0.000 1.022 172 K CA 0.515 56.773 56.287 -0.049 0.000 0.946 172 K CB 1.153 33.622 32.500 -0.053 0.000 1.000 172 K HN 0.517 nan 8.250 nan 0.000 0.468 173 S N 0.357 116.022 115.700 -0.059 0.000 2.627 173 S HA 0.846 5.282 4.470 -0.058 0.000 0.283 173 S C -1.332 173.230 174.600 -0.063 0.000 1.127 173 S CA -1.031 57.128 58.200 -0.069 0.000 0.863 173 S CB 2.143 65.309 63.200 -0.057 0.000 1.121 173 S HN 0.630 nan 8.310 nan 0.000 0.479 174 A N 0.981 123.761 122.820 -0.068 0.000 2.549 174 A HA 0.684 4.969 4.320 -0.058 0.000 0.297 174 A C -1.300 176.288 177.584 0.007 0.000 1.061 174 A CA -0.850 51.166 52.037 -0.035 0.000 0.690 174 A CB 0.916 19.890 19.000 -0.044 0.000 1.287 174 A HN 0.809 nan 8.150 nan 0.000 0.402 175 D N 0.378 120.794 120.400 0.027 0.000 2.472 175 D HA 0.257 4.863 4.640 -0.058 0.000 0.237 175 D C -1.072 175.316 176.300 0.147 0.000 1.141 175 D CA 1.343 55.372 54.000 0.048 0.000 0.875 175 D CB 0.583 41.394 40.800 0.020 0.000 1.192 175 D HN 0.347 nan 8.370 nan 0.000 0.450 176 F N 1.504 121.397 119.950 -0.096 0.000 2.664 176 F HA 0.056 4.556 4.527 -0.046 0.000 0.353 176 F C -0.047 175.705 175.800 -0.080 0.000 1.498 176 F CA -0.512 57.428 58.000 -0.100 0.000 1.109 176 F CB 0.352 39.249 39.000 -0.172 0.000 1.728 176 F HN 0.082 nan 8.300 nan 0.000 0.580 177 T N -1.887 112.581 114.554 -0.144 0.000 2.874 177 T HA 0.328 4.643 4.350 -0.058 0.000 0.281 177 T C 0.497 175.103 174.700 -0.157 0.000 0.994 177 T CA -0.204 61.823 62.100 -0.122 0.000 1.015 177 T CB 1.097 69.927 68.868 -0.064 0.000 1.028 177 T HN 0.443 nan 8.240 nan 0.000 0.523 178 N N -1.264 117.392 118.700 -0.074 0.000 2.725 178 N HA -0.183 4.522 4.740 -0.058 0.000 0.249 178 N C -1.041 174.443 175.510 -0.044 0.000 1.103 178 N CA 0.478 53.499 53.050 -0.048 0.000 0.707 178 N CB -1.751 36.702 38.487 -0.058 0.000 1.043 178 N HN 0.642 nan 8.380 nan 0.000 0.553 179 F N 1.371 121.228 119.950 -0.155 0.000 2.408 179 F HA 0.381 4.879 4.527 -0.049 0.000 0.344 179 F C 0.121 176.011 175.800 0.149 0.000 1.112 179 F CA -1.123 56.836 58.000 -0.068 0.000 1.096 179 F CB 0.901 39.852 39.000 -0.081 0.000 1.129 179 F HN -0.050 nan 8.300 nan 0.000 0.486 180 D N 8.465 128.443 120.400 -0.704 0.000 2.412 180 D HA 0.273 4.878 4.640 -0.058 0.000 0.224 180 D C -1.732 174.289 176.300 -0.464 0.000 1.093 180 D CA -2.515 51.266 54.000 -0.364 0.000 0.850 180 D CB 1.607 42.265 40.800 -0.235 0.000 1.046 180 D HN 0.303 nan 8.370 nan 0.000 0.507 181 P HA -0.089 nan 4.420 nan 0.000 0.226 181 P C 0.998 178.383 177.300 0.141 0.000 1.153 181 P CA 0.397 63.609 63.100 0.188 0.000 0.777 181 P CB 0.434 32.230 31.700 0.161 0.000 0.794 182 R N -0.158 120.419 120.500 0.130 0.000 2.193 182 R HA -0.010 4.295 4.340 -0.058 0.000 0.229 182 R C 2.381 178.702 176.300 0.036 0.000 1.110 182 R CA 1.198 57.364 56.100 0.109 0.000 0.988 182 R CB -0.910 29.432 30.300 0.071 0.000 0.871 182 R HN 0.241 nan 8.270 nan 0.000 0.458 183 G N 0.061 108.854 108.800 -0.010 0.000 2.848 183 G HA2 -0.047 3.878 3.960 -0.058 0.000 0.208 183 G HA3 -0.047 3.878 3.960 -0.058 0.000 0.208 183 G C 1.049 175.993 174.900 0.075 0.000 1.152 183 G CA 0.034 45.137 45.100 0.006 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.080 121.197 121.223 0.090 0.000 2.766 184 L HA 0.408 4.713 4.340 -0.058 0.000 0.242 184 L C 0.360 177.267 176.870 0.062 0.000 1.136 184 L CA -0.161 54.742 54.840 0.106 0.000 0.933 184 L CB 0.249 42.358 42.059 0.083 0.000 1.241 184 L HN 0.045 nan 8.230 nan 0.000 0.522 185 L N 1.488 122.737 121.223 0.044 0.000 2.357 185 L HA 0.405 4.710 4.340 -0.058 0.000 0.273 185 L C -1.888 174.987 176.870 0.009 0.000 1.080 185 L CA -1.755 53.094 54.840 0.016 0.000 0.803 185 L CB 0.707 42.762 42.059 -0.006 0.000 1.174 185 L HN -0.152 nan 8.230 nan 0.000 0.443 186 P HA 0.172 nan 4.420 nan 0.000 0.282 186 P C -0.154 177.133 177.300 -0.023 0.000 1.287 186 P CA -0.477 62.619 63.100 -0.007 0.000 0.792 186 P CB 1.041 32.734 31.700 -0.011 0.000 1.163 187 E N -0.522 119.662 120.200 -0.027 0.000 2.028 187 E HA -0.061 4.254 4.350 -0.058 0.000 0.191 187 E C 0.961 177.530 176.600 -0.051 0.000 0.988 187 E CA 1.020 57.398 56.400 -0.035 0.000 0.799 187 E CB -0.278 29.402 29.700 -0.034 0.000 0.755 187 E HN 0.338 nan 8.360 nan 0.000 0.447 188 S N -0.119 115.541 115.700 -0.067 0.000 2.586 188 S HA 0.215 4.650 4.470 -0.058 0.000 0.274 188 S C 0.481 175.031 174.600 -0.084 0.000 1.281 188 S CA -0.511 57.635 58.200 -0.091 0.000 1.035 188 S CB 0.665 63.781 63.200 -0.140 0.000 0.962 188 S HN 0.158 nan 8.310 nan 0.000 0.512 189 L N 2.455 123.636 121.223 -0.069 0.000 2.769 189 L HA 0.305 4.610 4.340 -0.058 0.000 0.240 189 L C -0.201 176.690 176.870 0.035 0.000 1.163 189 L CA -0.290 54.540 54.840 -0.016 0.000 0.962 189 L CB 0.031 42.089 42.059 -0.000 0.000 1.258 189 L HN 0.539 nan 8.230 nan 0.000 0.513 190 D N 1.274 121.595 120.400 -0.132 0.000 2.472 190 D HA 0.174 4.780 4.640 -0.058 0.000 0.237 190 D C -0.428 175.754 176.300 -0.196 0.000 1.141 190 D CA 0.856 54.688 54.000 -0.280 0.000 0.875 190 D CB 0.565 40.915 40.800 -0.751 0.000 1.192 190 D HN 0.126 nan 8.370 nan 0.000 0.450 191 Y N -1.180 119.060 120.300 -0.101 0.000 2.705 191 Y HA 0.637 5.153 4.550 -0.057 0.000 0.332 191 Y C -1.601 174.284 175.900 -0.025 0.000 1.221 191 Y CA -1.458 56.583 58.100 -0.099 0.000 1.059 191 Y CB 1.031 39.484 38.460 -0.012 0.000 1.298 191 Y HN 0.235 nan 8.280 nan 0.000 0.459 192 W N 0.820 122.411 121.300 0.485 0.000 2.689 192 W HA 0.631 5.256 4.660 -0.059 0.000 0.340 192 W C -0.830 175.961 176.519 0.453 0.000 1.060 192 W CA -0.739 56.819 57.345 0.356 0.000 1.218 192 W CB 2.366 31.994 29.460 0.280 0.000 1.410 192 W HN 0.734 nan 8.180 nan 0.000 0.528 193 T N 2.675 117.595 114.554 0.610 0.000 2.916 193 T HA 0.698 5.013 4.350 -0.058 0.000 0.305 193 T C -1.663 173.300 174.700 0.439 0.000 1.119 193 T CA -0.213 62.159 62.100 0.454 0.000 1.008 193 T CB 1.451 70.527 68.868 0.346 0.000 1.129 193 T HN 0.346 nan 8.240 nan 0.000 0.480 194 Y N 1.733 122.167 120.300 0.223 0.000 2.641 194 Y HA 0.738 5.253 4.550 -0.059 0.000 0.333 194 Y C -3.254 172.772 175.900 0.211 0.000 1.174 194 Y CA -2.332 55.878 58.100 0.183 0.000 1.057 194 Y CB 0.815 39.372 38.460 0.161 0.000 1.322 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.465 nan 4.420 nan 0.000 0.287 195 P C -0.484 176.879 177.300 0.105 0.000 1.281 195 P CA 0.456 63.579 63.100 0.039 0.000 0.781 195 P CB 1.839 33.602 31.700 0.104 0.000 0.903 196 G N 1.904 110.760 108.800 0.093 0.000 3.107 196 G HA2 0.665 4.590 3.960 -0.058 0.000 0.233 196 G HA3 0.665 4.590 3.960 -0.058 0.000 0.233 196 G C -0.884 174.185 174.900 0.282 0.000 1.168 196 G CA -0.365 44.911 45.100 0.294 0.000 0.801 196 G HN 0.645 nan 8.290 nan 0.000 0.605 197 S N -1.614 114.327 115.700 0.400 0.000 2.794 197 S HA 0.714 5.150 4.470 -0.058 0.000 0.299 197 S C -0.653 174.174 174.600 0.378 0.000 1.179 197 S CA -0.769 57.596 58.200 0.275 0.000 0.838 197 S CB 0.916 64.219 63.200 0.171 0.000 1.206 197 S HN 0.598 nan 8.310 nan 0.000 0.523 198 L N 1.534 122.876 121.223 0.198 0.000 2.439 198 L HA 0.298 4.603 4.340 -0.058 0.000 0.269 198 L C 1.707 178.688 176.870 0.185 0.000 1.179 198 L CA 0.007 54.964 54.840 0.194 0.000 0.828 198 L CB 0.796 42.884 42.059 0.048 0.000 1.106 198 L HN 1.088 nan 8.230 nan 0.000 0.467 199 T N -3.437 111.266 114.554 0.249 0.000 3.107 199 T HA 0.061 4.376 4.350 -0.058 0.000 0.249 199 T C 0.552 175.316 174.700 0.108 0.000 1.096 199 T CA 0.179 62.396 62.100 0.194 0.000 1.012 199 T CB -0.302 68.691 68.868 0.208 0.000 0.977 199 T HN 0.739 nan 8.240 nan 0.000 0.527 200 T N -1.333 113.128 114.554 -0.156 0.000 2.906 200 T HA 0.645 4.960 4.350 -0.058 0.000 0.295 200 T C -3.390 170.635 174.700 -1.124 0.000 1.075 200 T CA -2.434 59.204 62.100 -0.771 0.000 1.005 200 T CB 1.814 70.337 68.868 -0.574 0.000 1.136 200 T HN -0.240 nan 8.240 nan 0.000 0.498 201 P HA 0.143 nan 4.420 nan 0.000 0.266 201 P C -1.669 174.928 177.300 -1.173 0.000 1.193 201 P CA -1.090 60.816 63.100 -1.990 0.000 0.770 201 P CB 0.113 29.854 31.700 -3.266 0.000 0.836 202 P HA 0.021 nan 4.420 nan 0.000 0.247 202 P C 0.203 177.267 177.300 -0.395 0.000 1.225 202 P CA 0.389 63.115 63.100 -0.623 0.000 0.768 202 P CB -0.155 31.441 31.700 -0.174 0.000 1.020 203 L N -2.639 118.341 121.223 -0.405 0.000 3.839 203 L HA -0.206 4.099 4.340 -0.058 0.000 0.416 203 L C 0.382 177.220 176.870 -0.053 0.000 1.195 203 L CA 0.067 54.797 54.840 -0.183 0.000 0.946 203 L CB -2.253 39.722 42.059 -0.140 0.000 1.891 203 L HN 0.098 nan 8.230 nan 0.000 0.963 204 L N 0.833 122.024 121.223 -0.054 0.000 2.490 204 L HA 0.016 4.322 4.340 -0.058 0.000 0.274 204 L C 1.277 178.154 176.870 0.013 0.000 1.201 204 L CA 0.384 55.213 54.840 -0.018 0.000 0.869 204 L CB 0.208 42.242 42.059 -0.040 0.000 1.123 204 L HN 0.177 nan 8.230 nan 0.000 0.484 205 E N 2.760 122.973 120.200 0.022 0.000 2.110 205 E HA 0.109 4.424 4.350 -0.058 0.000 0.300 205 E C -0.152 176.459 176.600 0.018 0.000 1.278 205 E CA -0.240 56.188 56.400 0.046 0.000 1.365 205 E CB 0.054 29.788 29.700 0.056 0.000 1.283 205 E HN 0.626 nan 8.360 nan 0.000 0.490 206 C N 0.591 119.889 119.300 -0.004 0.000 3.255 206 C HA 0.233 4.658 4.460 -0.058 0.000 0.282 206 C C 0.604 175.572 174.990 -0.037 0.000 1.441 206 C CA -0.564 58.435 59.018 -0.032 0.000 1.785 206 C CB -0.532 27.158 27.740 -0.084 0.000 2.583 206 C HN 0.245 nan 8.230 nan 0.000 0.615 207 V N 1.509 121.393 119.914 -0.049 0.000 2.427 207 V HA 0.409 4.494 4.120 -0.058 0.000 0.286 207 V C 0.170 176.133 176.094 -0.218 0.000 1.034 207 V CA 0.312 62.500 62.300 -0.186 0.000 0.893 207 V CB 1.663 33.276 31.823 -0.351 0.000 0.982 207 V HN 0.343 nan 8.190 nan 0.000 0.452 208 T N 4.556 118.930 114.554 -0.300 0.000 2.753 208 T HA 0.327 4.642 4.350 -0.058 0.000 0.297 208 T C -0.599 173.847 174.700 -0.422 0.000 0.981 208 T CA -0.058 61.877 62.100 -0.275 0.000 0.956 208 T CB 0.145 68.856 68.868 -0.261 0.000 0.936 208 T HN 0.571 nan 8.240 nan 0.000 0.463 209 W N 3.703 124.767 121.300 -0.392 0.000 2.315 209 W HA 0.588 5.211 4.660 -0.062 0.000 0.316 209 W C -0.019 176.355 176.519 -0.242 0.000 1.211 209 W CA -0.732 56.394 57.345 -0.366 0.000 1.201 209 W CB 0.621 29.732 29.460 -0.582 0.000 1.184 209 W HN 0.440 nan 8.180 nan 0.000 0.544 210 I N 4.609 125.197 120.570 0.029 0.000 2.493 210 I HA 0.195 4.331 4.170 -0.058 0.000 0.279 210 I C -0.889 175.278 176.117 0.083 0.000 1.045 210 I CA -0.854 60.418 61.300 -0.046 0.000 1.106 210 I CB 0.952 38.733 38.000 -0.364 0.000 1.216 210 I HN -0.088 nan 8.210 nan 0.000 0.459 211 V N 6.887 126.936 119.914 0.225 0.000 2.347 211 V HA 0.367 4.452 4.120 -0.058 0.000 0.280 211 V C 0.400 176.644 176.094 0.249 0.000 1.021 211 V CA -0.596 61.803 62.300 0.165 0.000 0.847 211 V CB 1.652 33.546 31.823 0.119 0.000 0.990 211 V HN 0.498 nan 8.190 nan 0.000 0.444 212 L N 4.380 125.652 121.223 0.082 0.000 2.456 212 L HA 0.226 4.531 4.340 -0.058 0.000 0.272 212 L C 1.674 178.607 176.870 0.104 0.000 1.189 212 L CA 0.071 54.948 54.840 0.061 0.000 0.846 212 L CB 0.487 42.542 42.059 -0.007 0.000 1.111 212 L HN 0.716 nan 8.230 nan 0.000 0.475 213 K N 2.398 122.724 120.400 -0.124 0.000 2.062 213 K HA -0.077 4.209 4.320 -0.058 0.000 0.205 213 K C 0.696 177.317 176.600 0.035 0.000 1.051 213 K CA 0.796 56.968 56.287 -0.191 0.000 0.941 213 K CB 0.233 32.242 32.500 -0.818 0.000 0.719 213 K HN 0.624 nan 8.250 nan 0.000 0.440 214 E N 2.629 122.796 120.200 -0.056 0.000 2.223 214 E HA 0.129 4.445 4.350 -0.058 0.000 0.282 214 E C -2.351 174.273 176.600 0.039 0.000 1.046 214 E CA -2.454 53.940 56.400 -0.011 0.000 0.857 214 E CB 0.934 30.598 29.700 -0.061 0.000 1.055 214 E HN 0.153 nan 8.360 nan 0.000 0.409 215 P HA 0.171 nan 4.420 nan 0.000 0.278 215 P C -0.268 177.063 177.300 0.051 0.000 1.258 215 P CA -0.351 62.773 63.100 0.039 0.000 0.811 215 P CB 0.921 32.605 31.700 -0.026 0.000 1.063 216 I N -2.209 118.398 120.570 0.061 0.000 2.577 216 I HA 0.515 4.650 4.170 -0.058 0.000 0.305 216 I C -0.200 175.959 176.117 0.070 0.000 0.986 216 I CA -0.744 60.593 61.300 0.062 0.000 1.189 216 I CB 1.559 39.602 38.000 0.073 0.000 1.355 216 I HN 0.069 nan 8.210 nan 0.000 0.476 217 S N 3.698 119.431 115.700 0.055 0.000 2.489 217 S HA 0.658 5.093 4.470 -0.058 0.000 0.291 217 S C -0.218 174.397 174.600 0.026 0.000 1.151 217 S CA -0.675 57.553 58.200 0.046 0.000 1.082 217 S CB 1.616 64.838 63.200 0.037 0.000 1.019 217 S HN 0.627 nan 8.310 nan 0.000 0.492 218 V N 0.710 120.625 119.914 0.001 0.000 2.914 218 V HA 0.867 4.953 4.120 -0.058 0.000 0.314 218 V C 0.089 176.150 176.094 -0.055 0.000 1.084 218 V CA -1.144 61.129 62.300 -0.045 0.000 0.963 218 V CB 1.583 33.333 31.823 -0.122 0.000 1.025 218 V HN 0.841 nan 8.190 nan 0.000 0.432 219 S N 1.310 116.971 115.700 -0.064 0.000 2.617 219 S HA 0.291 4.726 4.470 -0.058 0.000 0.269 219 S C 1.334 175.887 174.600 -0.079 0.000 1.292 219 S CA 0.416 58.583 58.200 -0.054 0.000 1.010 219 S CB 1.297 64.473 63.200 -0.039 0.000 0.944 219 S HN 1.340 nan 8.310 nan 0.000 0.536 220 S N 0.842 116.510 115.700 -0.054 0.000 2.370 220 S HA -0.155 4.280 4.470 -0.058 0.000 0.226 220 S C 1.590 176.149 174.600 -0.069 0.000 1.033 220 S CA 1.786 59.953 58.200 -0.055 0.000 1.011 220 S CB -0.841 62.342 63.200 -0.029 0.000 0.852 220 S HN 0.804 nan 8.310 nan 0.000 0.457 221 E N 1.175 121.342 120.200 -0.056 0.000 2.085 221 E HA -0.145 4.170 4.350 -0.058 0.000 0.194 221 E C 2.358 178.909 176.600 -0.082 0.000 0.994 221 E CA 1.452 57.820 56.400 -0.053 0.000 0.801 221 E CB -0.274 29.405 29.700 -0.035 0.000 0.743 221 E HN 0.639 nan 8.360 nan 0.000 0.453 222 Q N -0.130 119.600 119.800 -0.116 0.000 2.050 222 Q HA -0.104 4.202 4.340 -0.058 0.000 0.202 222 Q C 2.361 178.162 176.000 -0.331 0.000 0.980 222 Q CA 1.390 57.087 55.803 -0.177 0.000 0.840 222 Q CB -0.286 28.339 28.738 -0.189 0.000 0.898 222 Q HN 0.209 nan 8.270 nan 0.000 0.424 223 V N 0.977 120.653 119.914 -0.396 0.000 2.515 223 V HA -0.188 3.897 4.120 -0.058 0.000 0.250 223 V C 1.960 177.907 176.094 -0.245 0.000 1.058 223 V CA 1.031 63.019 62.300 -0.521 0.000 1.064 223 V CB -0.263 31.354 31.823 -0.344 0.000 0.675 223 V HN 0.363 nan 8.190 nan 0.000 0.461 224 L N 0.039 121.186 121.223 -0.127 0.000 2.127 224 L HA -0.160 4.145 4.340 -0.058 0.000 0.211 224 L C 2.448 179.303 176.870 -0.025 0.000 1.089 224 L CA 2.007 56.821 54.840 -0.043 0.000 0.757 224 L CB -1.235 40.807 42.059 -0.028 0.000 0.899 224 L HN 0.426 nan 8.230 nan 0.000 0.434 225 K N -1.642 118.736 120.400 -0.038 0.000 2.217 225 K HA -0.120 4.165 4.320 -0.058 0.000 0.202 225 K C 2.015 178.620 176.600 0.008 0.000 1.051 225 K CA 0.655 56.935 56.287 -0.013 0.000 0.952 225 K CB -0.072 32.417 32.500 -0.018 0.000 0.736 225 K HN 0.069 nan 8.250 nan 0.000 0.453 226 F N 1.736 121.462 119.950 -0.374 0.000 2.134 226 F HA -0.083 4.418 4.527 -0.043 0.000 0.299 226 F C 1.951 177.551 175.800 -0.333 0.000 1.097 226 F CA 1.162 58.766 58.000 -0.660 0.000 1.264 226 F CB -0.297 37.928 39.000 -1.292 0.000 1.001 226 F HN -0.095 nan 8.300 nan 0.000 0.479 227 R N 0.021 120.570 120.500 0.081 0.000 2.339 227 R HA -0.058 4.247 4.340 -0.058 0.000 0.199 227 R C 1.563 177.944 176.300 0.134 0.000 1.018 227 R CA 0.505 56.750 56.100 0.241 0.000 1.036 227 R CB -0.212 30.211 30.300 0.205 0.000 0.899 227 R HN 0.267 nan 8.270 nan 0.000 0.473 228 K N 0.266 120.702 120.400 0.059 0.000 2.393 228 K HA 0.131 4.416 4.320 -0.058 0.000 0.193 228 K C 0.411 177.014 176.600 0.005 0.000 1.026 228 K CA 0.037 56.338 56.287 0.023 0.000 1.064 228 K CB 0.315 32.812 32.500 -0.006 0.000 0.833 228 K HN 0.079 nan 8.250 nan 0.000 0.521 229 L N 1.290 122.523 121.223 0.017 0.000 2.476 229 L HA 0.028 4.334 4.340 -0.058 0.000 0.264 229 L C 0.139 176.989 176.870 -0.033 0.000 1.224 229 L CA 0.120 54.959 54.840 -0.003 0.000 0.821 229 L CB 0.289 42.384 42.059 0.061 0.000 1.101 229 L HN 0.144 nan 8.230 nan 0.000 0.488 230 N N -0.272 118.401 118.700 -0.045 0.000 2.269 230 N HA 0.291 4.996 4.740 -0.058 0.000 0.304 230 N C 0.065 175.559 175.510 -0.028 0.000 1.072 230 N CA -0.628 52.395 53.050 -0.046 0.000 0.802 230 N CB 1.734 40.225 38.487 0.007 0.000 1.348 230 N HN 0.413 nan 8.380 nan 0.000 0.484 231 F N 0.288 120.257 119.950 0.032 0.000 2.335 231 F HA -0.029 4.441 4.527 -0.096 0.000 0.296 231 F C 1.621 177.392 175.800 -0.050 0.000 1.091 231 F CA 0.022 58.016 58.000 -0.010 0.000 1.399 231 F CB 0.168 39.175 39.000 0.012 0.000 1.067 231 F HN 0.514 nan 8.300 nan 0.000 0.520 232 N N 1.184 119.987 118.700 0.172 0.000 2.424 232 N HA 0.150 4.855 4.740 -0.058 0.000 0.257 232 N C 0.218 175.745 175.510 0.028 0.000 1.250 232 N CA 0.181 53.275 53.050 0.074 0.000 0.946 232 N CB 0.708 39.236 38.487 0.068 0.000 1.175 232 N HN 0.044 nan 8.380 nan 0.000 0.477 233 G N -0.689 108.114 108.800 0.005 0.000 2.547 233 G HA2 0.136 4.061 3.960 -0.058 0.000 0.291 233 G HA3 0.136 4.061 3.960 -0.058 0.000 0.291 233 G C -0.473 174.424 174.900 -0.004 0.000 1.211 233 G CA -0.579 44.516 45.100 -0.009 0.000 0.950 233 G HN 0.750 nan 8.290 nan 0.000 0.504 234 E N -0.808 119.386 120.200 -0.010 0.000 2.414 234 E HA 0.346 4.662 4.350 -0.058 0.000 0.263 234 E C 1.342 177.939 176.600 -0.005 0.000 1.000 234 E CA 1.007 57.402 56.400 -0.008 0.000 0.914 234 E CB 0.148 29.841 29.700 -0.013 0.000 0.948 234 E HN 1.008 nan 8.360 nan 0.000 0.444 235 G N 3.334 112.133 108.800 -0.002 0.000 2.179 235 G HA2 -0.284 3.641 3.960 -0.058 0.000 0.260 235 G HA3 -0.284 3.641 3.960 -0.058 0.000 0.260 235 G C -0.076 174.826 174.900 0.003 0.000 0.977 235 G CA 0.484 45.584 45.100 -0.001 0.000 0.641 235 G HN 0.589 nan 8.290 nan 0.000 0.533 236 E N 0.601 120.805 120.200 0.006 0.000 2.232 236 E HA 0.492 4.807 4.350 -0.058 0.000 0.265 236 E C -2.549 174.062 176.600 0.019 0.000 1.001 236 E CA -2.232 54.174 56.400 0.011 0.000 0.870 236 E CB 0.873 30.580 29.700 0.011 0.000 1.175 236 E HN 0.071 nan 8.360 nan 0.000 0.407 237 P HA -0.073 nan 4.420 nan 0.000 0.262 237 P C -0.777 176.549 177.300 0.043 0.000 1.182 237 P CA 0.392 63.510 63.100 0.030 0.000 0.761 237 P CB 0.340 32.058 31.700 0.030 0.000 0.795 238 E N 3.016 123.242 120.200 0.043 0.000 2.351 238 E HA -0.000 4.315 4.350 -0.058 0.000 0.266 238 E C -0.533 176.113 176.600 0.078 0.000 1.031 238 E CA 0.064 56.495 56.400 0.053 0.000 0.911 238 E CB 0.246 29.970 29.700 0.039 0.000 0.986 238 E HN 0.374 nan 8.360 nan 0.000 0.446 239 E N 4.956 125.222 120.200 0.110 0.000 2.186 239 E HA 0.209 4.524 4.350 -0.058 0.000 0.255 239 E C -0.573 176.117 176.600 0.149 0.000 0.881 239 E CA -0.502 56.005 56.400 0.178 0.000 0.752 239 E CB 1.249 31.113 29.700 0.272 0.000 1.176 239 E HN 0.509 nan 8.360 nan 0.000 0.421 240 L N 3.215 124.495 121.223 0.095 0.000 2.499 240 L HA 0.090 4.395 4.340 -0.058 0.000 0.273 240 L C 0.698 177.431 176.870 -0.229 0.000 1.195 240 L CA 0.379 55.218 54.840 -0.001 0.000 0.882 240 L CB 0.227 42.319 42.059 0.054 0.000 1.133 240 L HN 0.532 nan 8.230 nan 0.000 0.483 241 M N 6.358 125.677 119.600 -0.467 0.000 2.557 241 M HA 0.318 4.763 4.480 -0.058 0.000 0.328 241 M C -0.779 175.269 176.300 -0.420 0.000 1.423 241 M CA -0.293 54.316 55.300 -1.151 0.000 1.418 241 M CB -0.158 32.044 32.600 -0.662 0.000 1.381 241 M HN 0.450 nan 8.290 nan 0.000 0.467 242 V N 0.779 120.488 119.914 -0.341 0.000 3.114 242 V HA 0.562 4.647 4.120 -0.058 0.000 0.308 242 V C -0.357 175.730 176.094 -0.011 0.000 1.168 242 V CA -0.954 61.308 62.300 -0.062 0.000 1.015 242 V CB 1.932 33.853 31.823 0.163 0.000 1.050 242 V HN 0.721 nan 8.190 nan 0.000 0.433 243 D N 2.137 122.560 120.400 0.039 0.000 2.723 243 D HA -0.153 4.452 4.640 -0.058 0.000 0.236 243 D C 0.304 176.446 176.300 -0.262 0.000 1.138 243 D CA 1.386 55.468 54.000 0.136 0.000 0.676 243 D CB -0.880 39.997 40.800 0.129 0.000 1.069 243 D HN 1.066 nan 8.370 nan 0.000 0.430 244 N N 0.377 118.829 118.700 -0.413 0.000 2.802 244 N HA 0.049 4.755 4.740 -0.058 0.000 0.288 244 N C -0.028 175.127 175.510 -0.592 0.000 1.268 244 N CA -0.518 51.840 53.050 -1.155 0.000 1.035 244 N CB -0.468 37.566 38.487 -0.755 0.000 1.353 244 N HN 0.441 nan 8.380 nan 0.000 0.522 245 W N -0.533 120.637 121.300 -0.217 0.000 2.761 245 W HA 0.556 5.180 4.660 -0.059 0.000 0.340 245 W C -0.538 176.147 176.519 0.277 0.000 1.072 245 W CA -1.102 56.316 57.345 0.121 0.000 1.215 245 W CB 0.761 30.273 29.460 0.086 0.000 1.420 245 W HN -0.144 nan 8.180 nan 0.000 0.519 246 R N 3.849 124.613 120.500 0.442 0.000 2.368 246 R HA 0.424 4.730 4.340 -0.058 0.000 0.302 246 R C -2.160 174.314 176.300 0.289 0.000 1.002 246 R CA -1.580 54.649 56.100 0.216 0.000 0.929 246 R CB 1.727 32.170 30.300 0.239 0.000 1.073 246 R HN 0.187 nan 8.270 nan 0.000 0.464 247 P HA 0.075 nan 4.420 nan 0.000 0.274 247 P C -0.921 176.435 177.300 0.093 0.000 1.256 247 P CA -0.321 62.937 63.100 0.264 0.000 0.795 247 P CB 0.641 32.434 31.700 0.155 0.000 1.038 248 A N 1.895 124.752 122.820 0.062 0.000 2.531 248 A HA 0.104 4.390 4.320 -0.058 0.000 0.236 248 A C 0.492 178.057 177.584 -0.031 0.000 1.062 248 A CA 0.267 52.290 52.037 -0.024 0.000 0.760 248 A CB -0.439 18.541 19.000 -0.033 0.000 0.995 248 A HN 0.447 nan 8.150 nan 0.000 0.501 249 Q N 0.862 120.631 119.800 -0.051 0.000 2.297 249 Q HA 0.472 4.777 4.340 -0.058 0.000 0.269 249 Q C -2.544 173.432 176.000 -0.040 0.000 1.051 249 Q CA -2.106 53.676 55.803 -0.034 0.000 0.869 249 Q CB 0.304 29.035 28.738 -0.012 0.000 1.346 249 Q HN 0.480 nan 8.270 nan 0.000 0.457 250 P HA -0.045 nan 4.420 nan 0.000 0.262 250 P C 0.539 177.823 177.300 -0.026 0.000 1.182 250 P CA -0.025 63.057 63.100 -0.028 0.000 0.761 250 P CB 0.455 32.143 31.700 -0.019 0.000 0.795 251 L N 3.731 124.929 121.223 -0.042 0.000 2.141 251 L HA -0.069 4.237 4.340 -0.058 0.000 0.209 251 L C 0.498 177.366 176.870 -0.003 0.000 1.094 251 L CA 1.366 56.179 54.840 -0.045 0.000 0.763 251 L CB -0.775 41.242 42.059 -0.070 0.000 0.908 251 L HN 0.314 nan 8.230 nan 0.000 0.437 252 K N 1.528 121.928 120.400 -0.000 0.000 3.257 252 K HA -0.274 4.011 4.320 -0.058 0.000 0.270 252 K C 0.276 176.889 176.600 0.021 0.000 0.984 252 K CA 0.816 57.111 56.287 0.013 0.000 0.739 252 K CB -2.361 30.155 32.500 0.026 0.000 1.351 252 K HN 0.680 nan 8.250 nan 0.000 0.463 253 N N -2.100 116.608 118.700 0.013 0.000 2.900 253 N HA -0.201 4.504 4.740 -0.058 0.000 0.240 253 N C 0.210 175.739 175.510 0.032 0.000 0.953 253 N CA 1.612 54.674 53.050 0.019 0.000 0.950 253 N CB -0.650 37.850 38.487 0.021 0.000 1.102 253 N HN 0.554 nan 8.380 nan 0.000 0.593 254 R N 0.892 121.417 120.500 0.042 0.000 2.707 254 R HA 0.266 4.571 4.340 -0.058 0.000 0.270 254 R C 0.465 176.798 176.300 0.054 0.000 1.083 254 R CA 0.288 56.431 56.100 0.072 0.000 1.182 254 R CB 0.485 30.856 30.300 0.118 0.000 1.084 254 R HN 0.175 nan 8.270 nan 0.000 0.528 255 Q N 1.254 121.102 119.800 0.080 0.000 2.340 255 Q HA 0.387 4.692 4.340 -0.058 0.000 0.268 255 Q C -0.794 175.272 176.000 0.109 0.000 1.031 255 Q CA -0.569 55.274 55.803 0.066 0.000 0.804 255 Q CB 2.446 31.217 28.738 0.056 0.000 1.286 255 Q HN 0.436 nan 8.270 nan 0.000 0.448 256 I N 2.879 123.498 120.570 0.081 0.000 2.331 256 I HA 0.275 4.410 4.170 -0.058 0.000 0.292 256 I C -0.090 176.121 176.117 0.157 0.000 0.998 256 I CA -0.626 60.759 61.300 0.142 0.000 1.267 256 I CB 0.691 38.710 38.000 0.032 0.000 1.386 256 I HN 0.218 nan 8.210 nan 0.000 0.476 257 K N 5.060 125.586 120.400 0.210 0.000 2.164 257 K HA 0.725 5.011 4.320 -0.058 0.000 0.258 257 K C -0.630 176.071 176.600 0.167 0.000 0.951 257 K CA -0.618 55.752 56.287 0.137 0.000 0.844 257 K CB 2.202 34.753 32.500 0.084 0.000 1.099 257 K HN 0.643 nan 8.250 nan 0.000 0.435 258 A N 0.823 123.645 122.820 0.003 0.000 2.324 258 A HA 0.338 4.624 4.320 -0.058 0.000 0.330 258 A C 0.873 178.260 177.584 -0.328 0.000 1.165 258 A CA -0.393 51.491 52.037 -0.255 0.000 0.813 258 A CB 0.626 19.274 19.000 -0.586 0.000 1.197 258 A HN 0.730 nan 8.150 nan 0.000 0.484 259 S N 0.775 116.189 115.700 -0.475 0.000 2.558 259 S HA 0.256 4.691 4.470 -0.058 0.000 0.217 259 S C 0.128 174.766 174.600 0.064 0.000 0.975 259 S CA 0.167 58.127 58.200 -0.399 0.000 0.912 259 S CB -0.680 61.835 63.200 -1.142 0.000 0.776 259 S HN 0.993 nan 8.310 nan 0.000 0.526 260 F N -0.533 119.372 119.950 -0.075 0.000 2.577 260 F HA 0.955 5.447 4.527 -0.058 0.000 0.318 260 F C 0.003 175.676 175.800 -0.211 0.000 1.065 260 F CA -1.685 56.230 58.000 -0.143 0.000 0.929 260 F CB 0.583 39.446 39.000 -0.229 0.000 1.237 260 F HN 0.078 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.130 120.400 -0.450 0.000 2.780 261 K HA 0.000 4.285 4.320 -0.058 0.000 0.191 261 K CA 0.000 55.974 56.287 -0.522 0.000 0.838 261 K CB 0.000 nan 32.500 nan 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543