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 1qit_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGWCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.185 176.300 -0.191 0.000 1.140 5 M CA 0.000 55.079 55.300 -0.368 0.000 0.988 5 M CB 0.000 32.213 32.600 -0.645 0.000 1.302 6 F N 0.745 120.695 119.950 -0.001 0.000 2.695 6 F HA 0.394 4.934 4.527 0.022 0.000 0.303 6 F C 1.504 177.303 175.800 -0.002 0.000 1.091 6 F CA 0.269 58.268 58.000 -0.001 0.000 1.300 6 F CB -0.707 38.293 39.000 -0.001 0.000 1.071 6 F HN 0.112 nan 8.300 nan 0.000 0.578 7 E N 0.692 120.968 120.200 0.127 0.000 2.147 7 E HA -0.215 4.147 4.350 0.021 0.000 0.199 7 E C 1.242 177.882 176.600 0.066 0.000 1.005 7 E CA 1.571 58.016 56.400 0.076 0.000 0.810 7 E CB -0.332 29.386 29.700 0.030 0.000 0.736 7 E HN 0.258 nan 8.360 nan 0.000 0.460 8 N N 0.072 118.812 118.700 0.067 0.000 2.230 8 N HA 0.116 4.868 4.740 0.021 0.000 0.202 8 N C -0.228 175.313 175.510 0.052 0.000 1.119 8 N CA 0.060 53.139 53.050 0.049 0.000 0.851 8 N CB 0.482 38.990 38.487 0.035 0.000 0.990 8 N HN 0.175 nan 8.380 nan 0.000 0.497 9 I N 1.073 121.688 120.570 0.074 0.000 2.598 9 I HA -0.049 4.133 4.170 0.021 0.000 0.284 9 I C 0.927 177.059 176.117 0.024 0.000 1.140 9 I CA 0.536 61.866 61.300 0.050 0.000 1.420 9 I CB 0.635 38.663 38.000 0.046 0.000 1.387 9 I HN -0.173 nan 8.210 nan 0.000 0.553 10 T N 5.822 120.383 114.554 0.012 0.000 2.882 10 T HA 0.529 4.891 4.350 0.021 0.000 0.287 10 T C 0.136 174.832 174.700 -0.006 0.000 0.992 10 T CA -0.628 61.474 62.100 0.004 0.000 1.076 10 T CB 0.793 69.663 68.868 0.003 0.000 0.961 10 T HN 0.680 nan 8.240 nan 0.000 0.490 11 A N 3.026 125.842 122.820 -0.008 0.000 2.498 11 A HA 0.570 4.902 4.320 0.021 0.000 0.239 11 A C 0.738 178.312 177.584 -0.017 0.000 1.068 11 A CA -0.104 51.925 52.037 -0.014 0.000 0.766 11 A CB -0.321 18.673 19.000 -0.011 0.000 1.003 11 A HN 1.113 nan 8.150 nan 0.000 0.497 12 A N 3.819 126.625 122.820 -0.024 0.000 2.351 12 A HA 0.627 4.960 4.320 0.021 0.000 0.257 12 A C -1.572 175.998 177.584 -0.023 0.000 1.087 12 A CA -1.144 50.877 52.037 -0.026 0.000 0.798 12 A CB -0.458 18.521 19.000 -0.034 0.000 1.033 12 A HN 0.801 nan 8.150 nan 0.000 0.488 13 P HA 0.418 nan 4.420 nan 0.000 0.274 13 P C -0.219 177.066 177.300 -0.024 0.000 1.231 13 P CA -0.119 62.969 63.100 -0.021 0.000 0.790 13 P CB 0.847 32.533 31.700 -0.024 0.000 0.951 14 A N 1.582 124.393 122.820 -0.015 0.000 2.445 14 A HA 0.085 4.418 4.320 0.021 0.000 0.242 14 A C 0.253 177.822 177.584 -0.025 0.000 1.075 14 A CA -0.227 51.802 52.037 -0.014 0.000 0.777 14 A CB -0.483 18.519 19.000 0.003 0.000 1.013 14 A HN 0.645 nan 8.150 nan 0.000 0.493 15 D N 2.060 122.441 120.400 -0.032 0.000 2.417 15 D HA 0.199 4.852 4.640 0.021 0.000 0.250 15 D C -1.058 175.220 176.300 -0.037 0.000 1.166 15 D CA -0.988 52.981 54.000 -0.053 0.000 0.881 15 D CB 0.848 41.614 40.800 -0.058 0.000 1.164 15 D HN 0.260 nan 8.370 nan 0.000 0.467 16 P HA -0.140 nan 4.420 nan 0.000 0.221 16 P C 0.900 178.192 177.300 -0.013 0.000 1.145 16 P CA 1.183 64.263 63.100 -0.032 0.000 0.795 16 P CB 0.370 32.037 31.700 -0.055 0.000 0.775 17 I N -1.580 118.976 120.570 -0.024 0.000 3.196 17 I HA -0.014 4.169 4.170 0.021 0.000 0.248 17 I C 2.546 178.680 176.117 0.027 0.000 1.105 17 I CA 0.208 61.516 61.300 0.014 0.000 1.482 17 I CB -0.493 37.526 38.000 0.032 0.000 1.400 17 I HN -0.260 nan 8.210 nan 0.000 0.464 18 L N 0.895 122.127 121.223 0.014 0.000 2.131 18 L HA -0.089 4.264 4.340 0.021 0.000 0.210 18 L C 2.481 179.364 176.870 0.020 0.000 1.092 18 L CA 1.550 56.401 54.840 0.019 0.000 0.759 18 L CB -0.962 41.104 42.059 0.012 0.000 0.903 18 L HN 0.370 nan 8.230 nan 0.000 0.435 19 G N -0.249 108.562 108.800 0.018 0.000 2.484 19 G HA2 -0.192 3.781 3.960 0.021 0.000 0.218 19 G HA3 -0.192 3.781 3.960 0.021 0.000 0.218 19 G C 1.545 176.484 174.900 0.065 0.000 1.130 19 G CA 0.064 45.183 45.100 0.031 0.000 0.784 19 G HN 0.170 nan 8.290 nan 0.000 0.543 20 L N 1.364 122.634 121.223 0.078 0.000 2.093 20 L HA 0.196 4.548 4.340 0.021 0.000 0.208 20 L C 2.973 179.915 176.870 0.119 0.000 1.085 20 L CA 1.835 56.760 54.840 0.141 0.000 0.755 20 L CB -0.560 41.577 42.059 0.130 0.000 0.904 20 L HN 0.206 nan 8.230 nan 0.000 0.435 21 A N -1.145 121.707 122.820 0.052 0.000 2.019 21 A HA -0.191 4.141 4.320 0.021 0.000 0.219 21 A C 1.934 179.554 177.584 0.061 0.000 1.164 21 A CA 1.779 53.830 52.037 0.024 0.000 0.644 21 A CB -0.595 18.405 19.000 0.001 0.000 0.805 21 A HN 0.509 nan 8.150 nan 0.000 0.449 22 D N 0.038 120.474 120.400 0.060 0.000 2.120 22 D HA -0.045 4.607 4.640 0.021 0.000 0.202 22 D C 2.004 178.338 176.300 0.058 0.000 0.972 22 D CA 0.939 54.969 54.000 0.050 0.000 0.837 22 D CB -0.307 40.517 40.800 0.040 0.000 0.989 22 D HN 0.449 nan 8.370 nan 0.000 0.469 23 L N -0.004 121.281 121.223 0.103 0.000 2.042 23 L HA -0.165 4.187 4.340 0.021 0.000 0.210 23 L C 2.434 179.341 176.870 0.061 0.000 1.076 23 L CA 0.912 55.839 54.840 0.145 0.000 0.749 23 L CB -0.491 41.752 42.059 0.306 0.000 0.893 23 L HN -0.032 nan 8.230 nan 0.000 0.432 24 F N 0.583 120.360 119.950 -0.288 0.000 2.171 24 F HA -0.192 4.347 4.527 0.020 0.000 0.300 24 F C 2.658 178.281 175.800 -0.295 0.000 1.090 24 F CA 1.271 58.866 58.000 -0.673 0.000 1.293 24 F CB -0.099 38.384 39.000 -0.862 0.000 1.013 24 F HN -0.105 nan 8.300 nan 0.000 0.486 25 R N 0.799 121.265 120.500 -0.056 0.000 2.070 25 R HA -0.039 4.314 4.340 0.021 0.000 0.233 25 R C 2.337 178.559 176.300 -0.129 0.000 1.137 25 R CA 1.368 57.421 56.100 -0.078 0.000 0.945 25 R CB -1.788 28.509 30.300 -0.004 0.000 0.845 25 R HN 0.343 nan 8.270 nan 0.000 0.430 26 A N 1.200 123.973 122.820 -0.078 0.000 2.248 26 A HA -0.086 4.246 4.320 0.021 0.000 0.210 26 A C 0.296 177.831 177.584 -0.080 0.000 1.174 26 A CA 0.288 52.290 52.037 -0.058 0.000 0.750 26 A CB -0.384 18.607 19.000 -0.015 0.000 0.780 26 A HN 0.106 nan 8.150 nan 0.000 0.478 27 D N 0.774 121.080 120.400 -0.155 0.000 2.336 27 D HA 0.140 4.793 4.640 0.021 0.000 0.249 27 D C 0.607 176.798 176.300 -0.180 0.000 1.213 27 D CA -0.106 53.800 54.000 -0.156 0.000 0.870 27 D CB 0.563 41.224 40.800 -0.231 0.000 1.076 27 D HN 0.374 nan 8.370 nan 0.000 0.483 28 E N 2.914 123.053 120.200 -0.102 0.000 2.494 28 E HA 0.006 4.369 4.350 0.021 0.000 0.193 28 E C 0.362 176.914 176.600 -0.080 0.000 1.074 28 E CA -0.007 56.340 56.400 -0.089 0.000 0.867 28 E CB 0.469 30.136 29.700 -0.055 0.000 0.924 28 E HN 0.304 nan 8.360 nan 0.000 0.502 29 R N 2.072 122.522 120.500 -0.083 0.000 2.543 29 R HA 0.032 4.385 4.340 0.021 0.000 0.277 29 R C -1.161 175.100 176.300 -0.065 0.000 1.074 29 R CA -0.938 55.131 56.100 -0.051 0.000 1.076 29 R CB 0.489 30.780 30.300 -0.014 0.000 0.993 29 R HN -0.006 nan 8.270 nan 0.000 0.459 30 P HA -0.055 nan 4.420 nan 0.000 0.216 30 P C 0.777 178.075 177.300 -0.004 0.000 1.156 30 P CA 1.101 64.186 63.100 -0.025 0.000 0.855 30 P CB 0.199 31.894 31.700 -0.009 0.000 0.786 31 G N 0.523 109.338 108.800 0.025 0.000 3.327 31 G HA2 0.057 4.029 3.960 0.021 0.000 0.240 31 G HA3 0.057 4.029 3.960 0.021 0.000 0.240 31 G C 0.090 175.050 174.900 0.099 0.000 1.222 31 G CA -0.348 44.787 45.100 0.058 0.000 0.871 31 G HN 0.347 nan 8.290 nan 0.000 0.525 32 K N 0.288 120.735 120.400 0.078 0.000 2.436 32 K HA 0.433 4.766 4.320 0.021 0.000 0.275 32 K C -0.424 176.388 176.600 0.353 0.000 0.999 32 K CA 0.208 56.607 56.287 0.186 0.000 0.980 32 K CB 1.115 33.606 32.500 -0.015 0.000 0.919 32 K HN 0.056 nan 8.250 nan 0.000 0.484 33 I N 1.858 122.721 120.570 0.487 0.000 2.465 33 I HA 0.185 4.367 4.170 0.021 0.000 0.291 33 I C 0.892 177.139 176.117 0.217 0.000 1.014 33 I CA -0.739 60.758 61.300 0.328 0.000 1.093 33 I CB 1.846 39.948 38.000 0.170 0.000 1.267 33 I HN 0.834 nan 8.210 nan 0.000 0.431 34 N N 4.933 123.514 118.700 -0.198 0.000 2.105 34 N HA -0.007 4.746 4.740 0.021 0.000 0.190 34 N C 1.032 176.412 175.510 -0.216 0.000 1.066 34 N CA 0.858 53.555 53.050 -0.588 0.000 0.861 34 N CB 0.124 38.054 38.487 -0.929 0.000 1.048 34 N HN 0.582 nan 8.380 nan 0.000 0.442 35 L N -1.235 119.896 121.223 -0.153 0.000 4.914 35 L HA -0.293 4.059 4.340 0.021 0.000 0.443 35 L C 1.254 178.129 176.870 0.009 0.000 1.095 35 L CA 0.531 55.333 54.840 -0.064 0.000 0.975 35 L CB -2.191 39.841 42.059 -0.045 0.000 1.914 35 L HN 0.498 nan 8.230 nan 0.000 0.837 36 G N 0.230 109.017 108.800 -0.021 0.000 2.632 36 G HA2 0.173 4.145 3.960 0.021 0.000 0.220 36 G HA3 0.173 4.145 3.960 0.021 0.000 0.220 36 G C 0.500 175.459 174.900 0.097 0.000 1.439 36 G CA 0.370 45.495 45.100 0.042 0.000 0.934 36 G HN 0.187 nan 8.290 nan 0.000 0.536 37 I N 1.923 122.524 120.570 0.052 0.000 2.754 37 I HA 0.356 4.539 4.170 0.021 0.000 0.285 37 I C 1.280 177.500 176.117 0.171 0.000 1.166 37 I CA -0.145 61.222 61.300 0.112 0.000 1.417 37 I CB 1.085 39.105 38.000 0.034 0.000 1.382 37 I HN 0.211 nan 8.210 nan 0.000 0.588 38 G N 7.206 116.198 108.800 0.320 0.000 3.090 38 G HA2 0.323 4.296 3.960 0.021 0.000 0.259 38 G HA3 0.323 4.296 3.960 0.021 0.000 0.259 38 G C -0.402 174.543 174.900 0.075 0.000 0.797 38 G CA -0.190 45.071 45.100 0.268 0.000 2.032 38 G HN 0.349 nan 8.290 nan 0.000 0.614 39 V N 1.225 121.104 119.914 -0.057 0.000 2.495 39 V HA 0.283 4.416 4.120 0.021 0.000 0.298 39 V C -0.364 175.719 176.094 -0.018 0.000 1.031 39 V CA -1.346 60.834 62.300 -0.201 0.000 0.871 39 V CB 1.441 32.982 31.823 -0.471 0.000 0.988 39 V HN 0.501 nan 8.190 nan 0.000 0.432 40 Y N 5.054 125.398 120.300 0.073 0.000 2.397 40 Y HA 0.404 4.966 4.550 0.020 0.000 0.335 40 Y C 0.266 176.201 175.900 0.058 0.000 1.213 40 Y CA 0.246 58.407 58.100 0.100 0.000 1.391 40 Y CB 0.552 39.158 38.460 0.244 0.000 1.293 40 Y HN 0.555 nan 8.280 nan 0.000 0.557 41 K N 4.517 124.439 120.400 -0.798 0.000 2.422 41 K HA 0.230 4.563 4.320 0.021 0.000 0.251 41 K C -1.188 174.844 176.600 -0.947 0.000 0.933 41 K CA -1.055 54.871 56.287 -0.601 0.000 0.798 41 K CB 1.402 33.700 32.500 -0.336 0.000 1.238 41 K HN 0.758 nan 8.250 nan 0.000 0.428 42 D N 0.698 120.860 120.400 -0.396 0.000 2.478 42 D HA 0.030 4.683 4.640 0.021 0.000 0.269 42 D C 0.529 176.751 176.300 -0.129 0.000 1.232 42 D CA -0.350 53.545 54.000 -0.174 0.000 1.059 42 D CB 0.476 41.323 40.800 0.078 0.000 1.104 42 D HN 0.403 nan 8.370 nan 0.000 0.566 43 E N -1.106 119.068 120.200 -0.043 0.000 2.233 43 E HA -0.183 4.180 4.350 0.021 0.000 0.199 43 E C 1.577 178.159 176.600 -0.030 0.000 1.004 43 E CA 2.152 58.534 56.400 -0.030 0.000 0.819 43 E CB -0.833 28.868 29.700 0.001 0.000 0.738 43 E HN 0.691 nan 8.360 nan 0.000 0.478 44 T N -3.487 111.052 114.554 -0.024 0.000 3.122 44 T HA 0.368 4.730 4.350 0.021 0.000 0.250 44 T C 1.430 176.116 174.700 -0.023 0.000 1.067 44 T CA 0.127 62.219 62.100 -0.014 0.000 0.966 44 T CB 0.196 69.065 68.868 0.002 0.000 1.002 44 T HN 0.327 nan 8.240 nan 0.000 0.542 45 G N 1.303 110.071 108.800 -0.053 0.000 2.176 45 G HA2 -0.227 3.745 3.960 0.021 0.000 0.252 45 G HA3 -0.227 3.745 3.960 0.021 0.000 0.252 45 G C -0.175 174.698 174.900 -0.046 0.000 1.024 45 G CA 0.249 45.313 45.100 -0.060 0.000 0.755 45 G HN 0.688 nan 8.290 nan 0.000 0.507 46 K N -0.668 119.710 120.400 -0.037 0.000 2.295 46 K HA 0.686 5.019 4.320 0.021 0.000 0.239 46 K C -0.442 176.164 176.600 0.011 0.000 0.991 46 K CA -0.656 55.629 56.287 -0.003 0.000 0.845 46 K CB 1.630 34.143 32.500 0.022 0.000 1.197 46 K HN 0.009 nan 8.250 nan 0.000 0.441 47 T N 3.607 118.192 114.554 0.051 0.000 3.250 47 T HA 0.237 4.600 4.350 0.021 0.000 0.391 47 T C -2.186 172.609 174.700 0.158 0.000 1.502 47 T CA -1.223 60.953 62.100 0.126 0.000 1.320 47 T CB 0.406 69.328 68.868 0.090 0.000 1.102 47 T HN 0.439 nan 8.240 nan 0.000 0.610 48 P HA 0.370 nan 4.420 nan 0.000 0.276 48 P C -0.334 177.062 177.300 0.159 0.000 1.244 48 P CA -0.472 62.712 63.100 0.140 0.000 0.801 48 P CB 0.921 32.693 31.700 0.120 0.000 1.006 49 V N 2.628 122.619 119.914 0.128 0.000 2.555 49 V HA 0.032 4.165 4.120 0.021 0.000 0.286 49 V C 1.144 177.302 176.094 0.107 0.000 1.044 49 V CA -0.395 61.979 62.300 0.124 0.000 1.026 49 V CB 0.121 32.005 31.823 0.103 0.000 0.981 49 V HN 0.370 nan 8.190 nan 0.000 0.480 50 L N 4.141 125.428 121.223 0.106 0.000 2.506 50 L HA 0.049 4.402 4.340 0.021 0.000 0.281 50 L C 1.799 178.713 176.870 0.073 0.000 1.228 50 L CA 0.124 55.015 54.840 0.085 0.000 0.850 50 L CB 0.031 42.145 42.059 0.092 0.000 1.110 50 L HN 0.730 nan 8.230 nan 0.000 0.496 51 T N -0.042 114.545 114.554 0.055 0.000 2.746 51 T HA -0.151 4.212 4.350 0.021 0.000 0.267 51 T C 1.934 176.663 174.700 0.050 0.000 1.039 51 T CA 1.743 63.871 62.100 0.046 0.000 1.142 51 T CB -0.061 68.825 68.868 0.030 0.000 0.866 51 T HN 0.877 nan 8.240 nan 0.000 0.444 52 S N 1.225 116.962 115.700 0.061 0.000 2.382 52 S HA -0.088 4.395 4.470 0.021 0.000 0.228 52 S C 2.152 176.787 174.600 0.059 0.000 1.027 52 S CA 0.922 59.163 58.200 0.068 0.000 0.991 52 S CB -0.906 62.369 63.200 0.124 0.000 0.823 52 S HN 0.301 nan 8.310 nan 0.000 0.469 53 V N 2.156 122.114 119.914 0.074 0.000 2.307 53 V HA -0.099 4.033 4.120 0.021 0.000 0.245 53 V C 2.836 178.961 176.094 0.052 0.000 1.045 53 V CA 1.650 63.986 62.300 0.060 0.000 1.024 53 V CB -0.575 31.299 31.823 0.085 0.000 0.651 53 V HN 0.375 nan 8.190 nan 0.000 0.449 54 K N 0.424 120.862 120.400 0.062 0.000 2.063 54 K HA -0.175 4.157 4.320 0.021 0.000 0.208 54 K C 2.141 178.777 176.600 0.060 0.000 1.048 54 K CA 1.482 57.807 56.287 0.064 0.000 0.928 54 K CB -0.353 32.182 32.500 0.059 0.000 0.713 54 K HN 0.470 nan 8.250 nan 0.000 0.442 55 K N 0.224 120.655 120.400 0.052 0.000 2.026 55 K HA -0.078 4.255 4.320 0.021 0.000 0.208 55 K C 2.222 178.862 176.600 0.068 0.000 1.048 55 K CA 1.251 57.570 56.287 0.054 0.000 0.929 55 K CB -0.184 32.338 32.500 0.037 0.000 0.713 55 K HN 0.091 nan 8.250 nan 0.000 0.439 56 A N 1.867 124.708 122.820 0.035 0.000 1.933 56 A HA -0.219 4.114 4.320 0.021 0.000 0.218 56 A C 1.921 179.551 177.584 0.077 0.000 1.175 56 A CA 1.546 53.596 52.037 0.022 0.000 0.628 56 A CB -0.401 18.567 19.000 -0.054 0.000 0.814 56 A HN 0.321 nan 8.150 nan 0.000 0.444 57 E N -0.844 119.391 120.200 0.059 0.000 2.077 57 E HA -0.209 4.153 4.350 0.021 0.000 0.193 57 E C 2.267 178.936 176.600 0.114 0.000 0.989 57 E CA 1.079 57.538 56.400 0.098 0.000 0.800 57 E CB -0.146 29.637 29.700 0.138 0.000 0.746 57 E HN 0.523 nan 8.360 nan 0.000 0.452 58 Q N 0.050 119.910 119.800 0.100 0.000 2.084 58 Q HA -0.181 4.172 4.340 0.021 0.000 0.202 58 Q C 1.953 178.002 176.000 0.081 0.000 0.978 58 Q CA 1.246 57.095 55.803 0.077 0.000 0.844 58 Q CB -0.415 28.364 28.738 0.068 0.000 0.898 58 Q HN 0.403 nan 8.270 nan 0.000 0.426 59 Y N 1.085 121.387 120.300 0.003 0.000 2.114 59 Y HA -0.265 4.295 4.550 0.017 0.000 0.282 59 Y C 2.109 178.006 175.900 -0.006 0.000 1.165 59 Y CA 1.696 59.793 58.100 -0.006 0.000 1.148 59 Y CB -0.339 38.111 38.460 -0.017 0.000 0.972 59 Y HN 0.054 nan 8.280 nan 0.000 0.504 60 L N -1.029 120.261 121.223 0.111 0.000 2.093 60 L HA -0.198 4.154 4.340 0.021 0.000 0.208 60 L C 2.392 179.247 176.870 -0.024 0.000 1.085 60 L CA 0.983 55.845 54.840 0.036 0.000 0.755 60 L CB -0.707 41.403 42.059 0.086 0.000 0.904 60 L HN 0.314 nan 8.230 nan 0.000 0.435 61 L N 0.123 121.349 121.223 0.005 0.000 2.046 61 L HA -0.207 4.146 4.340 0.021 0.000 0.208 61 L C 2.584 179.417 176.870 -0.062 0.000 1.077 61 L CA 1.818 56.650 54.840 -0.012 0.000 0.747 61 L CB -0.507 41.557 42.059 0.008 0.000 0.896 61 L HN 0.263 nan 8.230 nan 0.000 0.432 62 E N -0.932 119.204 120.200 -0.106 0.000 2.216 62 E HA -0.114 4.249 4.350 0.021 0.000 0.192 62 E C 1.460 177.946 176.600 -0.191 0.000 0.988 62 E CA 1.284 57.602 56.400 -0.136 0.000 0.834 62 E CB -0.269 29.344 29.700 -0.146 0.000 0.772 62 E HN 0.648 nan 8.360 nan 0.000 0.479 63 N N 0.362 118.891 118.700 -0.285 0.000 2.322 63 N HA 0.030 4.783 4.740 0.021 0.000 0.181 63 N C 0.515 175.935 175.510 -0.151 0.000 1.088 63 N CA -0.006 52.873 53.050 -0.286 0.000 0.885 63 N CB 0.541 38.695 38.487 -0.554 0.000 1.013 63 N HN 0.094 nan 8.380 nan 0.000 0.472 67 T N 0.375 114.912 114.554 -0.028 0.000 2.840 67 T HA 0.576 4.938 4.350 0.021 0.000 0.317 67 T C -1.356 173.321 174.700 -0.038 0.000 1.401 67 T CA -0.591 61.489 62.100 -0.033 0.000 1.028 67 T CB 1.775 70.628 68.868 -0.026 0.000 1.317 67 T HN -0.066 nan 8.240 nan 0.000 0.495 68 K N 2.190 122.555 120.400 -0.059 0.000 2.537 68 K HA 0.250 4.583 4.320 0.021 0.000 0.206 68 K C 0.372 176.901 176.600 -0.120 0.000 1.041 68 K CA -0.459 55.782 56.287 -0.077 0.000 1.090 68 K CB -0.034 32.412 32.500 -0.090 0.000 0.833 68 K HN 0.476 nan 8.250 nan 0.000 0.493 69 N N 1.097 119.743 118.700 -0.092 0.000 2.395 69 N HA -0.115 4.637 4.740 0.021 0.000 0.246 69 N C -0.499 174.980 175.510 -0.051 0.000 1.246 69 N CA 0.269 53.259 53.050 -0.100 0.000 0.879 69 N CB 0.228 38.703 38.487 -0.019 0.000 1.098 69 N HN -0.057 nan 8.380 nan 0.000 0.444 70 Y N 1.677 121.980 120.300 0.004 0.000 2.904 70 Y HA -0.068 4.497 4.550 0.024 0.000 0.336 70 Y C 0.766 176.670 175.900 0.007 0.000 1.263 70 Y CA 0.103 58.207 58.100 0.007 0.000 1.547 70 Y CB 0.152 38.617 38.460 0.008 0.000 1.272 70 Y HN 0.350 nan 8.280 nan 0.000 0.596 71 L N 2.120 123.460 121.223 0.195 0.000 2.468 71 L HA 0.421 4.773 4.340 0.021 0.000 0.254 71 L C 1.096 178.027 176.870 0.102 0.000 1.171 71 L CA -0.249 54.657 54.840 0.110 0.000 0.809 71 L CB 0.274 42.376 42.059 0.071 0.000 1.155 71 L HN 0.803 nan 8.230 nan 0.000 0.473 72 G N 0.251 109.094 108.800 0.071 0.000 2.634 72 G HA2 0.328 4.300 3.960 0.021 0.000 0.255 72 G HA3 0.328 4.300 3.960 0.021 0.000 0.255 72 G C 1.162 176.088 174.900 0.043 0.000 1.205 72 G CA -0.434 44.696 45.100 0.049 0.000 0.884 72 G HN 0.655 nan 8.290 nan 0.000 0.549 73 I N 0.321 120.895 120.570 0.007 0.000 2.248 73 I HA -0.205 3.977 4.170 0.021 0.000 0.248 73 I C 2.119 178.256 176.117 0.032 0.000 1.107 73 I CA 1.761 63.049 61.300 -0.019 0.000 1.373 73 I CB -0.067 37.881 38.000 -0.086 0.000 1.055 73 I HN 0.589 nan 8.210 nan 0.000 0.418 74 D N 0.309 120.756 120.400 0.079 0.000 2.340 74 D HA 0.167 4.820 4.640 0.021 0.000 0.220 74 D C 1.082 177.480 176.300 0.164 0.000 1.039 74 D CA 0.832 54.936 54.000 0.173 0.000 0.866 74 D CB -0.177 40.831 40.800 0.345 0.000 0.913 74 D HN 0.395 nan 8.370 nan 0.000 0.523 75 G N 0.776 109.639 108.800 0.104 0.000 2.568 75 G HA2 -0.223 3.750 3.960 0.021 0.000 0.222 75 G HA3 -0.223 3.750 3.960 0.021 0.000 0.222 75 G C -0.514 174.424 174.900 0.064 0.000 1.321 75 G CA -0.366 44.768 45.100 0.057 0.000 0.893 75 G HN 0.288 nan 8.290 nan 0.000 0.569 76 I N 2.640 123.229 120.570 0.031 0.000 2.436 76 I HA 0.189 4.371 4.170 0.021 0.000 0.289 76 I C -0.942 175.251 176.117 0.127 0.000 1.083 76 I CA -1.475 59.860 61.300 0.058 0.000 1.372 76 I CB 1.549 39.560 38.000 0.019 0.000 1.408 76 I HN 0.295 nan 8.210 nan 0.000 0.516 77 P HA -0.202 nan 4.420 nan 0.000 0.215 77 P C 1.078 178.417 177.300 0.064 0.000 1.157 77 P CA 1.337 64.483 63.100 0.077 0.000 0.874 77 P CB 0.254 31.984 31.700 0.050 0.000 0.790 78 E N -1.588 118.644 120.200 0.053 0.000 2.110 78 E HA -0.168 4.194 4.350 0.021 0.000 0.193 78 E C 1.734 178.340 176.600 0.010 0.000 0.988 78 E CA 0.880 57.290 56.400 0.017 0.000 0.804 78 E CB -1.180 28.523 29.700 0.006 0.000 0.745 78 E HN 0.257 nan 8.360 nan 0.000 0.458 79 F N 0.811 120.710 119.950 -0.086 0.000 2.095 79 F HA -0.121 4.418 4.527 0.021 0.000 0.298 79 F C 2.157 177.918 175.800 -0.066 0.000 1.104 79 F CA 1.940 59.868 58.000 -0.119 0.000 1.232 79 F CB -0.642 38.285 39.000 -0.123 0.000 0.987 79 F HN 0.064 nan 8.300 nan 0.000 0.475 80 G N 0.216 109.060 108.800 0.074 0.000 2.440 80 G HA2 -0.250 3.722 3.960 0.021 0.000 0.218 80 G HA3 -0.250 3.722 3.960 0.021 0.000 0.218 80 G C 1.800 176.644 174.900 -0.094 0.000 1.154 80 G CA 0.842 45.938 45.100 -0.008 0.000 0.767 80 G HN 0.343 nan 8.290 nan 0.000 0.552 81 R N -0.560 119.900 120.500 -0.067 0.000 2.066 81 R HA -0.045 4.308 4.340 0.021 0.000 0.232 81 R C 2.712 178.952 176.300 -0.100 0.000 1.131 81 R CA 1.388 57.451 56.100 -0.062 0.000 0.955 81 R CB -0.796 29.480 30.300 -0.040 0.000 0.851 81 R HN 0.372 nan 8.270 nan 0.000 0.432 82 C N 0.078 119.285 119.300 -0.153 0.000 2.413 82 C HA -0.091 4.382 4.460 0.021 0.000 0.277 82 C C 2.690 177.557 174.990 -0.205 0.000 1.265 82 C CA 1.049 59.960 59.018 -0.178 0.000 1.752 82 C CB -0.871 26.728 27.740 -0.234 0.000 1.998 82 C HN 0.557 nan 8.230 nan 0.000 0.489 83 T N 0.461 114.836 114.554 -0.298 0.000 2.708 83 T HA -0.213 4.149 4.350 0.021 0.000 0.266 83 T C 1.825 176.400 174.700 -0.208 0.000 1.037 83 T CA 1.455 63.395 62.100 -0.266 0.000 1.146 83 T CB -0.315 68.329 68.868 -0.373 0.000 0.865 83 T HN 0.637 nan 8.240 nan 0.000 0.435 84 Q N 0.536 120.252 119.800 -0.139 0.000 2.135 84 Q HA -0.137 4.216 4.340 0.021 0.000 0.204 84 Q C 2.393 178.366 176.000 -0.045 0.000 0.981 84 Q CA 1.320 57.089 55.803 -0.058 0.000 0.856 84 Q CB -0.117 28.695 28.738 0.123 0.000 0.902 84 Q HN 0.625 nan 8.270 nan 0.000 0.425 85 E N 0.400 120.577 120.200 -0.038 0.000 2.106 85 E HA -0.152 4.211 4.350 0.021 0.000 0.192 85 E C 2.031 178.603 176.600 -0.047 0.000 0.984 85 E CA 0.631 57.023 56.400 -0.013 0.000 0.806 85 E CB -0.022 29.668 29.700 -0.017 0.000 0.750 85 E HN 0.330 nan 8.360 nan 0.000 0.458 86 L N 0.692 121.863 121.223 -0.088 0.000 2.046 86 L HA -0.192 4.161 4.340 0.021 0.000 0.208 86 L C 2.356 179.137 176.870 -0.148 0.000 1.077 86 L CA 0.916 55.706 54.840 -0.083 0.000 0.747 86 L CB -0.138 41.882 42.059 -0.066 0.000 0.896 86 L HN 0.200 nan 8.230 nan 0.000 0.432 87 L N -1.735 119.309 121.223 -0.298 0.000 2.023 87 L HA -0.178 4.175 4.340 0.021 0.000 0.205 87 L C 2.082 178.671 176.870 -0.468 0.000 1.073 87 L CA 1.289 55.836 54.840 -0.488 0.000 0.745 87 L CB -0.341 41.120 42.059 -0.996 0.000 0.900 87 L HN 0.169 nan 8.230 nan 0.000 0.435 88 F N -0.666 119.284 119.950 0.000 0.000 2.717 88 F HA 0.431 4.971 4.527 0.022 0.000 0.295 88 F C 1.159 176.954 175.800 -0.008 0.000 1.117 88 F CA 0.063 58.057 58.000 -0.010 0.000 1.361 88 F CB -0.198 38.792 39.000 -0.015 0.000 1.112 88 F HN 0.060 nan 8.300 nan 0.000 0.594 89 G N 0.506 109.381 108.800 0.125 0.000 2.674 89 G HA2 -0.151 3.822 3.960 0.021 0.000 0.686 89 G HA3 -0.151 3.822 3.960 0.021 0.000 0.686 89 G C 0.154 175.099 174.900 0.076 0.000 1.195 89 G CA -0.678 44.470 45.100 0.079 0.000 0.776 89 G HN 0.054 nan 8.290 nan 0.000 0.654 90 K N 0.845 121.269 120.400 0.041 0.000 2.020 90 K HA 0.014 4.347 4.320 0.021 0.000 0.212 90 K C 2.424 179.042 176.600 0.029 0.000 1.050 90 K CA 2.170 58.474 56.287 0.028 0.000 0.929 90 K CB -0.219 32.289 32.500 0.014 0.000 0.714 90 K HN 1.094 nan 8.250 nan 0.000 0.443 91 G N 0.325 109.141 108.800 0.027 0.000 3.518 91 G HA2 0.038 4.011 3.960 0.021 0.000 0.273 91 G HA3 0.038 4.011 3.960 0.021 0.000 0.273 91 G C -0.293 174.621 174.900 0.023 0.000 1.199 91 G CA -0.386 44.726 45.100 0.020 0.000 0.899 91 G HN 0.203 nan 8.290 nan 0.000 0.533 92 S N -0.056 115.669 115.700 0.042 0.000 2.558 92 S HA 0.327 4.809 4.470 0.021 0.000 0.288 92 S C 1.878 176.474 174.600 -0.007 0.000 1.318 92 S CA 0.236 58.456 58.200 0.034 0.000 1.056 92 S CB 0.906 64.158 63.200 0.086 0.000 0.853 92 S HN 0.512 nan 8.310 nan 0.000 0.505 93 A N 4.929 127.732 122.820 -0.029 0.000 1.969 93 A HA -0.004 4.329 4.320 0.021 0.000 0.218 93 A C 1.926 179.465 177.584 -0.075 0.000 1.169 93 A CA 1.171 53.182 52.037 -0.043 0.000 0.635 93 A CB -0.587 18.389 19.000 -0.040 0.000 0.810 93 A HN 0.776 nan 8.150 nan 0.000 0.445 94 L N -0.219 120.921 121.223 -0.139 0.000 2.046 94 L HA -0.148 4.204 4.340 0.021 0.000 0.208 94 L C 2.360 179.151 176.870 -0.131 0.000 1.077 94 L CA 1.503 56.216 54.840 -0.211 0.000 0.747 94 L CB -0.499 41.258 42.059 -0.503 0.000 0.896 94 L HN 0.395 nan 8.230 nan 0.000 0.432 95 I N -0.795 119.731 120.570 -0.073 0.000 2.252 95 I HA -0.274 3.908 4.170 0.021 0.000 0.245 95 I C 1.972 178.076 176.117 -0.021 0.000 1.102 95 I CA 1.415 62.706 61.300 -0.015 0.000 1.385 95 I CB -0.408 37.614 38.000 0.036 0.000 1.064 95 I HN 0.379 nan 8.210 nan 0.000 0.414 96 N N 0.535 119.222 118.700 -0.022 0.000 2.270 96 N HA -0.148 4.605 4.740 0.021 0.000 0.181 96 N C 0.743 176.239 175.510 -0.023 0.000 1.016 96 N CA 0.835 53.875 53.050 -0.018 0.000 0.870 96 N CB 0.056 38.535 38.487 -0.014 0.000 0.979 96 N HN 0.294 nan 8.380 nan 0.000 0.431 97 D N 0.615 120.995 120.400 -0.034 0.000 2.339 97 D HA 0.057 4.710 4.640 0.021 0.000 0.217 97 D C -0.114 176.166 176.300 -0.033 0.000 1.050 97 D CA 0.320 54.301 54.000 -0.031 0.000 0.856 97 D CB 0.244 41.023 40.800 -0.035 0.000 0.922 97 D HN 0.063 nan 8.370 nan 0.000 0.518 98 K N -0.127 120.250 120.400 -0.039 0.000 3.150 98 K HA -0.222 4.111 4.320 0.021 0.000 0.267 98 K C 0.717 177.288 176.600 -0.048 0.000 1.028 98 K CA 0.202 56.465 56.287 -0.041 0.000 0.753 98 K CB -1.088 31.395 32.500 -0.028 0.000 1.288 98 K HN 0.155 nan 8.250 nan 0.000 0.473 99 R N -0.307 120.154 120.500 -0.065 0.000 2.317 99 R HA 0.216 4.568 4.340 0.021 0.000 0.208 99 R C 0.379 176.633 176.300 -0.076 0.000 0.914 99 R CA 0.647 56.708 56.100 -0.064 0.000 1.060 99 R CB 0.727 30.980 30.300 -0.079 0.000 1.015 99 R HN 0.299 nan 8.270 nan 0.000 0.498 100 A N 1.131 123.897 122.820 -0.090 0.000 2.371 100 A HA 0.658 4.990 4.320 0.021 0.000 0.311 100 A C -0.770 176.727 177.584 -0.144 0.000 1.068 100 A CA -0.789 51.201 52.037 -0.079 0.000 0.744 100 A CB 1.291 20.277 19.000 -0.023 0.000 1.239 100 A HN -0.018 nan 8.150 nan 0.000 0.435 101 R N 1.022 121.368 120.500 -0.256 0.000 2.575 101 R HA 0.648 5.000 4.340 0.021 0.000 0.293 101 R C -0.790 175.194 176.300 -0.527 0.000 0.983 101 R CA -0.331 55.408 56.100 -0.602 0.000 0.887 101 R CB 1.738 31.274 30.300 -1.273 0.000 1.184 101 R HN 0.890 nan 8.270 nan 0.000 0.445 102 T N -0.845 113.499 114.554 -0.350 0.000 2.841 102 T HA 0.778 5.141 4.350 0.021 0.000 0.283 102 T C -0.778 174.038 174.700 0.195 0.000 1.000 102 T CA -0.643 61.441 62.100 -0.028 0.000 0.977 102 T CB 1.673 70.567 68.868 0.042 0.000 0.979 102 T HN 0.553 nan 8.240 nan 0.000 0.446 103 A N 3.824 126.873 122.820 0.381 0.000 2.318 103 A HA 0.606 4.938 4.320 0.021 0.000 0.324 103 A C 0.098 177.866 177.584 0.307 0.000 1.170 103 A CA -0.819 51.463 52.037 0.408 0.000 0.810 103 A CB 1.104 20.320 19.000 0.360 0.000 1.198 103 A HN 0.949 nan 8.150 nan 0.000 0.484 104 Q N 1.581 121.543 119.800 0.270 0.000 2.332 104 Q HA 0.428 4.780 4.340 0.021 0.000 0.263 104 Q C -0.092 175.979 176.000 0.118 0.000 0.979 104 Q CA 0.416 56.323 55.803 0.174 0.000 0.885 104 Q CB 0.536 29.213 28.738 -0.101 0.000 1.218 104 Q HN 0.848 nan 8.270 nan 0.000 0.405 105 T N 0.670 115.269 114.554 0.076 0.000 2.865 105 T HA 0.591 4.953 4.350 0.021 0.000 0.294 105 T C -2.786 171.839 174.700 -0.125 0.000 1.119 105 T CA -2.133 59.986 62.100 0.031 0.000 1.007 105 T CB 1.746 70.679 68.868 0.108 0.000 1.225 105 T HN 0.435 nan 8.240 nan 0.000 0.515 106 P HA 0.448 nan 4.420 nan 0.000 0.256 106 P C 0.744 177.971 177.300 -0.121 0.000 1.689 106 P CA 0.794 63.740 63.100 -0.256 0.000 1.124 106 P CB -0.138 31.316 31.700 -0.410 0.000 1.766 107 G N 2.899 111.660 108.800 -0.066 0.000 2.828 107 G HA2 -0.127 3.846 3.960 0.021 0.000 0.463 107 G HA3 -0.127 3.846 3.960 0.021 0.000 0.463 107 G C 0.981 175.871 174.900 -0.018 0.000 1.394 107 G CA -0.447 44.636 45.100 -0.029 0.000 0.862 107 G HN 0.477 nan 8.290 nan 0.000 0.540 108 G N -1.423 107.350 108.800 -0.045 0.000 2.422 108 G HA2 0.088 4.061 3.960 0.021 0.000 0.218 108 G HA3 0.088 4.061 3.960 0.021 0.000 0.218 108 G C 1.843 176.744 174.900 0.001 0.000 1.140 108 G CA 2.342 47.409 45.100 -0.054 0.000 0.775 108 G HN 1.228 nan 8.290 nan 0.000 0.545 109 T N 1.055 115.628 114.554 0.032 0.000 2.708 109 T HA -0.050 4.312 4.350 0.021 0.000 0.266 109 T C 2.523 177.271 174.700 0.079 0.000 1.037 109 T CA 1.402 63.578 62.100 0.127 0.000 1.146 109 T CB -0.587 68.404 68.868 0.205 0.000 0.865 109 T HN 0.338 nan 8.240 nan 0.000 0.435 110 G N 1.150 109.976 108.800 0.043 0.000 2.442 110 G HA2 -0.089 3.884 3.960 0.021 0.000 0.219 110 G HA3 -0.089 3.884 3.960 0.021 0.000 0.219 110 G C 1.811 176.772 174.900 0.101 0.000 1.141 110 G CA 0.949 46.077 45.100 0.046 0.000 0.763 110 G HN 0.592 nan 8.290 nan 0.000 0.554 111 A N 0.401 123.275 122.820 0.089 0.000 1.930 111 A HA 0.148 4.481 4.320 0.021 0.000 0.217 111 A C 2.432 180.096 177.584 0.134 0.000 1.175 111 A CA 1.180 53.288 52.037 0.119 0.000 0.627 111 A CB -0.342 18.720 19.000 0.103 0.000 0.815 111 A HN 0.357 nan 8.150 nan 0.000 0.443 112 L N -1.244 120.048 121.223 0.115 0.000 2.056 112 L HA -0.151 4.202 4.340 0.021 0.000 0.207 112 L C 2.747 179.652 176.870 0.058 0.000 1.078 112 L CA 1.599 56.506 54.840 0.112 0.000 0.749 112 L CB -0.365 41.743 42.059 0.081 0.000 0.901 112 L HN 0.347 nan 8.230 nan 0.000 0.433 113 R N 0.050 120.572 120.500 0.037 0.000 2.075 113 R HA -0.106 4.246 4.340 0.021 0.000 0.232 113 R C 2.039 178.406 176.300 0.112 0.000 1.126 113 R CA 1.490 57.611 56.100 0.036 0.000 0.963 113 R CB -0.828 29.497 30.300 0.041 0.000 0.858 113 R HN 0.095 nan 8.270 nan 0.000 0.435 114 V N 0.764 120.765 119.914 0.145 0.000 2.407 114 V HA -0.193 3.940 4.120 0.021 0.000 0.248 114 V C 2.300 178.515 176.094 0.202 0.000 1.055 114 V CA 1.883 64.276 62.300 0.155 0.000 1.049 114 V CB -0.818 31.096 31.823 0.152 0.000 0.662 114 V HN 0.538 nan 8.190 nan 0.000 0.455 115 A N -0.149 122.803 122.820 0.221 0.000 1.902 115 A HA -0.104 4.228 4.320 0.021 0.000 0.217 115 A C 2.421 180.226 177.584 0.367 0.000 1.181 115 A CA 2.034 54.255 52.037 0.307 0.000 0.623 115 A CB -0.729 18.448 19.000 0.295 0.000 0.818 115 A HN 0.559 nan 8.150 nan 0.000 0.443 116 A N 0.030 123.035 122.820 0.310 0.000 1.877 116 A HA -0.181 4.152 4.320 0.021 0.000 0.216 116 A C 1.821 179.532 177.584 0.210 0.000 1.186 116 A CA 1.913 54.134 52.037 0.307 0.000 0.620 116 A CB -0.646 18.507 19.000 0.254 0.000 0.822 116 A HN 0.438 nan 8.150 nan 0.000 0.443 117 D N -1.022 119.484 120.400 0.176 0.000 2.104 117 D HA -0.147 4.505 4.640 0.021 0.000 0.194 117 D C 1.637 178.024 176.300 0.144 0.000 0.994 117 D CA 1.479 55.557 54.000 0.129 0.000 0.830 117 D CB -0.487 40.377 40.800 0.107 0.000 0.959 117 D HN 0.474 nan 8.370 nan 0.000 0.452 118 F N 1.289 121.277 119.950 0.062 0.000 2.095 118 F HA -0.144 4.396 4.527 0.022 0.000 0.298 118 F C 2.059 177.900 175.800 0.070 0.000 1.104 118 F CA 1.244 59.278 58.000 0.057 0.000 1.232 118 F CB -0.404 38.637 39.000 0.069 0.000 0.987 118 F HN -0.101 nan 8.300 nan 0.000 0.475 119 L N 0.042 121.203 121.223 -0.104 0.000 2.056 119 L HA -0.130 4.223 4.340 0.021 0.000 0.207 119 L C 2.856 179.641 176.870 -0.142 0.000 1.078 119 L CA 1.092 55.809 54.840 -0.205 0.000 0.749 119 L CB -1.231 40.864 42.059 0.061 0.000 0.901 119 L HN 0.278 nan 8.230 nan 0.000 0.433 120 A N 1.082 123.879 122.820 -0.038 0.000 1.902 120 A HA -0.218 4.115 4.320 0.021 0.000 0.217 120 A C 2.322 179.874 177.584 -0.054 0.000 1.181 120 A CA 2.004 54.029 52.037 -0.020 0.000 0.623 120 A CB -0.383 18.633 19.000 0.025 0.000 0.818 120 A HN 0.528 nan 8.150 nan 0.000 0.443 121 K N -1.938 118.416 120.400 -0.076 0.000 2.314 121 K HA 0.092 4.425 4.320 0.021 0.000 0.198 121 K C 0.560 177.087 176.600 -0.120 0.000 1.045 121 K CA 1.077 57.320 56.287 -0.073 0.000 0.988 121 K CB -0.007 32.473 32.500 -0.034 0.000 0.783 121 K HN 0.343 nan 8.250 nan 0.000 0.484 122 N N 1.017 119.570 118.700 -0.246 0.000 2.181 122 N HA 0.018 4.771 4.740 0.021 0.000 0.207 122 N C 0.027 175.396 175.510 -0.234 0.000 1.182 122 N CA 0.594 53.483 53.050 -0.269 0.000 0.893 122 N CB 1.408 39.641 38.487 -0.423 0.000 1.032 122 N HN 0.416 nan 8.380 nan 0.000 0.513 123 T N -2.273 112.151 114.554 -0.216 0.000 2.742 123 T HA 0.298 4.660 4.350 0.021 0.000 0.282 123 T C 0.845 175.507 174.700 -0.062 0.000 1.025 123 T CA -0.505 61.523 62.100 -0.121 0.000 1.020 123 T CB 1.479 70.277 68.868 -0.116 0.000 1.317 123 T HN -0.079 nan 8.240 nan 0.000 0.538 124 S N -0.550 115.137 115.700 -0.022 0.000 2.597 124 S HA 0.276 4.758 4.470 0.021 0.000 0.224 124 S C 0.481 175.087 174.600 0.011 0.000 0.955 124 S CA -0.546 57.653 58.200 -0.001 0.000 0.933 124 S CB -0.626 62.583 63.200 0.015 0.000 0.788 124 S HN 0.626 nan 8.310 nan 0.000 0.488 125 V N 3.554 123.472 119.914 0.006 0.000 2.585 125 V HA 0.228 4.361 4.120 0.021 0.000 0.296 125 V C 0.444 176.543 176.094 0.008 0.000 1.035 125 V CA 0.110 62.422 62.300 0.019 0.000 1.084 125 V CB 0.139 31.974 31.823 0.020 0.000 0.953 125 V HN 0.682 nan 8.190 nan 0.000 0.483 134 W N 3.847 124.972 121.300 -0.293 0.000 2.361 134 W HA 0.767 5.440 4.660 0.021 0.000 0.309 134 W C -0.217 176.200 176.519 -0.169 0.000 1.122 134 W CA -0.476 56.758 57.345 -0.185 0.000 1.208 134 W CB 1.719 31.065 29.460 -0.190 0.000 1.246 134 W HN 0.388 nan 8.180 nan 0.000 0.490 135 V N 3.035 122.918 119.914 -0.051 0.000 2.769 135 V HA 0.435 4.567 4.120 0.021 0.000 0.312 135 V C 0.170 175.875 176.094 -0.649 0.000 1.061 135 V CA -1.252 60.907 62.300 -0.236 0.000 0.931 135 V CB 1.821 33.560 31.823 -0.139 0.000 1.010 135 V HN 0.551 nan 8.190 nan 0.000 0.433 136 S N 2.287 117.443 115.700 -0.906 0.000 2.585 136 S HA 0.206 4.689 4.470 0.021 0.000 0.273 136 S C -0.102 174.226 174.600 -0.453 0.000 1.339 136 S CA -0.493 57.029 58.200 -1.131 0.000 1.028 136 S CB 0.394 63.036 63.200 -0.929 0.000 0.906 136 S HN 0.859 nan 8.310 nan 0.000 0.528 137 N N 2.764 121.302 118.700 -0.270 0.000 2.511 137 N HA 0.356 5.109 4.740 0.021 0.000 0.249 137 N C -2.730 172.812 175.510 0.052 0.000 0.971 137 N CA -1.823 51.191 53.050 -0.060 0.000 0.938 137 N CB 1.414 39.905 38.487 0.006 0.000 1.131 137 N HN 0.483 nan 8.380 nan 0.000 0.505 138 P HA 0.311 nan 4.420 nan 0.000 0.281 138 P C -0.912 176.337 177.300 -0.085 0.000 1.281 138 P CA -0.362 62.719 63.100 -0.033 0.000 0.811 138 P CB 2.004 33.683 31.700 -0.036 0.000 1.154 139 S N -1.549 114.121 115.700 -0.049 0.000 2.656 139 S HA 0.403 4.886 4.470 0.021 0.000 0.273 139 S C -1.801 172.857 174.600 0.096 0.000 1.168 139 S CA -0.643 57.577 58.200 0.034 0.000 0.817 139 S CB 0.168 63.495 63.200 0.213 0.000 1.146 139 S HN 0.444 nan 8.310 nan 0.000 0.475 140 W N 3.668 124.929 121.300 -0.065 0.000 2.443 140 W HA 0.278 4.951 4.660 0.021 0.000 0.335 140 W C -2.240 174.158 176.519 -0.201 0.000 1.382 140 W CA -1.204 55.992 57.345 -0.249 0.000 1.305 140 W CB 0.067 29.203 29.460 -0.541 0.000 1.283 140 W HN 0.550 nan 8.180 nan 0.000 0.567 141 P HA -0.271 nan 4.420 nan 0.000 0.217 141 P C 1.239 178.214 177.300 -0.542 0.000 1.148 141 P CA 1.976 64.853 63.100 -0.372 0.000 0.828 141 P CB 0.232 31.742 31.700 -0.316 0.000 0.783 142 N N -1.917 116.107 118.700 -1.127 0.000 2.515 142 N HA -0.091 4.662 4.740 0.021 0.000 0.185 142 N C 1.425 176.576 175.510 -0.598 0.000 1.109 142 N CA 0.573 52.981 53.050 -1.070 0.000 0.903 142 N CB -0.533 36.917 38.487 -1.729 0.000 0.969 142 N HN 0.288 nan 8.380 nan 0.000 0.450 143 H N -0.339 118.564 119.070 -0.279 0.000 2.319 143 H HA -0.090 4.479 4.556 0.021 0.000 0.299 143 H C 1.950 177.299 175.328 0.034 0.000 1.092 143 H CA 1.370 57.437 56.048 0.033 0.000 1.302 143 H CB 0.209 30.135 29.762 0.272 0.000 1.373 143 H HN 0.137 nan 8.280 nan 0.000 0.497 144 K N 0.508 120.991 120.400 0.139 0.000 2.032 144 K HA -0.162 4.171 4.320 0.021 0.000 0.209 144 K C 2.333 178.941 176.600 0.013 0.000 1.048 144 K CA 1.702 58.044 56.287 0.092 0.000 0.927 144 K CB 0.023 32.528 32.500 0.008 0.000 0.712 144 K HN 0.156 nan 8.250 nan 0.000 0.441 145 S N 0.457 116.103 115.700 -0.090 0.000 2.356 145 S HA -0.127 4.355 4.470 0.021 0.000 0.223 145 S C 2.014 176.540 174.600 -0.124 0.000 1.032 145 S CA 1.402 59.535 58.200 -0.112 0.000 1.005 145 S CB -0.257 62.843 63.200 -0.166 0.000 0.867 145 S HN 0.118 nan 8.310 nan 0.000 0.449 146 V N 1.250 121.033 119.914 -0.217 0.000 2.295 146 V HA -0.167 3.966 4.120 0.021 0.000 0.246 146 V C 2.014 177.926 176.094 -0.304 0.000 1.049 146 V CA 1.767 63.884 62.300 -0.305 0.000 1.024 146 V CB -0.885 30.662 31.823 -0.461 0.000 0.648 146 V HN 0.379 nan 8.190 nan 0.000 0.447 147 F N 0.655 120.622 119.950 0.029 0.000 2.146 147 F HA -0.069 4.471 4.527 0.022 0.000 0.298 147 F C 2.341 178.137 175.800 -0.007 0.000 1.096 147 F CA 1.225 59.233 58.000 0.013 0.000 1.275 147 F CB -1.022 37.975 39.000 -0.004 0.000 1.008 147 F HN 0.171 nan 8.300 nan 0.000 0.480 148 N N -0.212 118.561 118.700 0.122 0.000 2.289 148 N HA -0.134 4.619 4.740 0.021 0.000 0.184 148 N C 1.984 177.511 175.510 0.028 0.000 1.016 148 N CA 1.190 54.272 53.050 0.054 0.000 0.872 148 N CB -0.561 37.936 38.487 0.017 0.000 0.973 148 N HN 0.105 nan 8.380 nan 0.000 0.433 149 S N 0.177 115.882 115.700 0.007 0.000 2.382 149 S HA -0.007 4.476 4.470 0.021 0.000 0.228 149 S C 1.754 176.366 174.600 0.020 0.000 1.027 149 S CA 1.015 59.214 58.200 -0.001 0.000 0.991 149 S CB -0.091 63.094 63.200 -0.025 0.000 0.823 149 S HN 0.504 nan 8.310 nan 0.000 0.469 150 A N 0.042 122.888 122.820 0.044 0.000 2.238 150 A HA 0.486 4.818 4.320 0.021 0.000 0.208 150 A C 1.428 179.045 177.584 0.055 0.000 1.177 150 A CA 0.726 52.799 52.037 0.061 0.000 0.804 150 A CB -0.641 18.421 19.000 0.103 0.000 0.823 150 A HN 0.891 nan 8.150 nan 0.000 0.482 151 G N -1.030 107.799 108.800 0.049 0.000 2.171 151 G HA2 -0.182 3.791 3.960 0.021 0.000 0.238 151 G HA3 -0.182 3.791 3.960 0.021 0.000 0.238 151 G C -0.066 174.854 174.900 0.034 0.000 1.039 151 G CA 0.421 45.541 45.100 0.033 0.000 0.759 151 G HN 0.436 nan 8.290 nan 0.000 0.501 155 V N 3.267 123.076 119.914 -0.174 0.000 2.394 155 V HA 0.557 4.689 4.120 0.021 0.000 0.282 155 V C 0.327 176.204 176.094 -0.362 0.000 1.031 155 V CA -0.549 61.603 62.300 -0.247 0.000 0.881 155 V CB 1.384 33.145 31.823 -0.103 0.000 0.982 155 V HN 0.356 nan 8.190 nan 0.000 0.451 156 R N 3.383 123.509 120.500 -0.623 0.000 2.778 156 R HA 0.567 4.919 4.340 0.021 0.000 0.277 156 R C -0.515 175.428 176.300 -0.594 0.000 0.977 156 R CA -0.695 54.903 56.100 -0.837 0.000 0.950 156 R CB 2.831 32.074 30.300 -1.761 0.000 1.165 156 R HN 0.930 nan 8.270 nan 0.000 0.474 157 E N 2.232 122.251 120.200 -0.302 0.000 2.199 157 E HA 0.271 4.634 4.350 0.021 0.000 0.269 157 E C -1.242 175.518 176.600 0.267 0.000 0.899 157 E CA -0.834 55.544 56.400 -0.037 0.000 0.772 157 E CB 1.374 31.020 29.700 -0.090 0.000 1.155 157 E HN 0.529 nan 8.360 nan 0.000 0.408 158 Y N 0.958 121.400 120.300 0.236 0.000 2.361 158 Y HA 0.716 5.278 4.550 0.021 0.000 0.332 158 Y C -0.022 175.951 175.900 0.120 0.000 1.101 158 Y CA -1.207 57.004 58.100 0.185 0.000 1.137 158 Y CB 0.938 39.438 38.460 0.067 0.000 1.207 158 Y HN 0.651 nan 8.280 nan 0.000 0.463 159 A N 2.857 125.848 122.820 0.286 0.000 2.483 159 A HA 0.284 4.617 4.320 0.021 0.000 0.238 159 A C -0.601 177.161 177.584 0.295 0.000 1.070 159 A CA 0.488 52.642 52.037 0.196 0.000 0.770 159 A CB -0.187 18.878 19.000 0.107 0.000 1.008 159 A HN 1.069 nan 8.150 nan 0.000 0.497 160 Y N 0.331 120.669 120.300 0.063 0.000 3.315 160 Y HA 0.204 4.767 4.550 0.021 0.000 0.189 160 Y C -0.360 175.584 175.900 0.073 0.000 0.984 160 Y CA 0.043 58.174 58.100 0.052 0.000 1.679 160 Y CB 0.099 38.526 38.460 -0.055 0.000 1.450 160 Y HN 0.648 nan 8.280 nan 0.000 0.351 161 Y N 3.115 123.464 120.300 0.082 0.000 2.316 161 Y HA 0.400 4.963 4.550 0.022 0.000 0.331 161 Y C -0.717 175.176 175.900 -0.011 0.000 1.083 161 Y CA -1.113 56.998 58.100 0.020 0.000 1.206 161 Y CB 0.745 39.294 38.460 0.149 0.000 1.195 161 Y HN 0.191 nan 8.280 nan 0.000 0.497 162 D N 4.636 124.669 120.400 -0.611 0.000 2.443 162 D HA 0.348 5.001 4.640 0.021 0.000 0.221 162 D C 0.473 176.167 176.300 -1.010 0.000 1.097 162 D CA 0.059 53.719 54.000 -0.567 0.000 0.865 162 D CB 1.147 41.724 40.800 -0.372 0.000 1.034 162 D HN 0.697 nan 8.370 nan 0.000 0.511 163 A N 3.789 126.152 122.820 -0.763 0.000 2.015 163 A HA -0.133 4.200 4.320 0.021 0.000 0.219 163 A C 1.857 179.065 177.584 -0.627 0.000 1.163 163 A CA 1.097 52.784 52.037 -0.584 0.000 0.646 163 A CB -0.297 18.610 19.000 -0.154 0.000 0.806 163 A HN 0.677 nan 8.150 nan 0.000 0.448 164 E N -0.298 119.573 120.200 -0.548 0.000 2.076 164 E HA -0.111 4.252 4.350 0.021 0.000 0.190 164 E C 0.858 177.041 176.600 -0.695 0.000 0.979 164 E CA 0.984 57.086 56.400 -0.497 0.000 0.807 164 E CB 0.030 29.555 29.700 -0.292 0.000 0.761 164 E HN 0.567 nan 8.360 nan 0.000 0.454 165 N N 0.014 118.331 118.700 -0.640 0.000 2.236 165 N HA -0.006 4.747 4.740 0.021 0.000 0.196 165 N C -0.722 174.494 175.510 -0.490 0.000 1.114 165 N CA 0.268 53.031 53.050 -0.478 0.000 0.859 165 N CB 0.401 38.742 38.487 -0.243 0.000 0.982 165 N HN 0.205 nan 8.380 nan 0.000 0.493 166 H N -0.190 118.649 119.070 -0.386 0.000 2.756 166 H HA -0.124 4.444 4.556 0.021 0.000 0.315 166 H C -0.187 175.113 175.328 -0.048 0.000 1.210 166 H CA 1.211 57.089 56.048 -0.284 0.000 1.150 166 H CB -2.499 27.021 29.762 -0.403 0.000 1.463 166 H HN 0.304 nan 8.280 nan 0.000 0.427 167 T N -2.355 112.107 114.554 -0.152 0.000 2.907 167 T HA 0.551 4.914 4.350 0.021 0.000 0.290 167 T C 0.222 174.866 174.700 -0.093 0.000 1.066 167 T CA -1.300 60.773 62.100 -0.045 0.000 1.012 167 T CB 2.743 71.560 68.868 -0.085 0.000 1.184 167 T HN 0.150 nan 8.240 nan 0.000 0.522 168 L N 1.821 122.985 121.223 -0.098 0.000 2.315 168 L HA 0.427 4.779 4.340 0.021 0.000 0.283 168 L C -0.251 176.516 176.870 -0.171 0.000 1.089 168 L CA -0.008 54.682 54.840 -0.249 0.000 0.833 168 L CB 0.053 41.932 42.059 -0.300 0.000 1.170 168 L HN 0.708 nan 8.230 nan 0.000 0.442 169 D N 4.166 124.454 120.400 -0.186 0.000 2.483 169 D HA -0.021 4.632 4.640 0.021 0.000 0.220 169 D C 0.829 177.098 176.300 -0.052 0.000 1.173 169 D CA 0.042 53.981 54.000 -0.103 0.000 0.964 169 D CB 0.039 40.772 40.800 -0.112 0.000 1.046 169 D HN 0.591 nan 8.370 nan 0.000 0.517 170 F N 2.427 122.278 119.950 -0.164 0.000 2.186 170 F HA -0.136 4.403 4.527 0.021 0.000 0.299 170 F C 1.796 177.546 175.800 -0.082 0.000 1.090 170 F CA 1.202 59.119 58.000 -0.139 0.000 1.307 170 F CB 0.350 39.269 39.000 -0.135 0.000 1.019 170 F HN 0.316 nan 8.300 nan 0.000 0.489 171 D N -0.077 120.292 120.400 -0.051 0.000 2.144 171 D HA -0.126 4.527 4.640 0.021 0.000 0.200 171 D C 2.338 178.555 176.300 -0.138 0.000 0.978 171 D CA 1.280 55.213 54.000 -0.111 0.000 0.833 171 D CB -0.286 40.496 40.800 -0.030 0.000 0.961 171 D HN 0.354 nan 8.370 nan 0.000 0.470 172 A N 1.523 124.285 122.820 -0.098 0.000 1.933 172 A HA -0.150 4.183 4.320 0.021 0.000 0.218 172 A C 2.101 179.636 177.584 -0.081 0.000 1.175 172 A CA 0.784 52.781 52.037 -0.067 0.000 0.628 172 A CB -0.587 18.390 19.000 -0.039 0.000 0.814 172 A HN 0.214 nan 8.150 nan 0.000 0.444 173 L N 0.324 121.465 121.223 -0.137 0.000 1.989 173 L HA -0.158 4.195 4.340 0.021 0.000 0.211 173 L C 2.195 178.913 176.870 -0.253 0.000 1.071 173 L CA 1.978 56.736 54.840 -0.137 0.000 0.749 173 L CB -1.057 40.869 42.059 -0.220 0.000 0.890 173 L HN 0.356 nan 8.230 nan 0.000 0.431 174 I N 0.391 120.731 120.570 -0.383 0.000 2.142 174 I HA -0.307 3.876 4.170 0.021 0.000 0.240 174 I C 2.290 178.313 176.117 -0.157 0.000 1.078 174 I CA 1.640 62.765 61.300 -0.291 0.000 1.343 174 I CB -1.549 36.267 38.000 -0.308 0.000 1.046 174 I HN 0.439 nan 8.210 nan 0.000 0.405 175 N N 0.145 118.768 118.700 -0.128 0.000 2.223 175 N HA -0.137 4.616 4.740 0.021 0.000 0.185 175 N C 1.974 177.441 175.510 -0.070 0.000 1.016 175 N CA 1.080 54.084 53.050 -0.076 0.000 0.863 175 N CB -0.071 38.383 38.487 -0.054 0.000 0.983 175 N HN 0.208 nan 8.380 nan 0.000 0.429 176 S N 0.792 116.447 115.700 -0.075 0.000 2.387 176 S HA 0.112 4.594 4.470 0.021 0.000 0.226 176 S C 1.756 176.230 174.600 -0.210 0.000 1.026 176 S CA 0.509 58.683 58.200 -0.044 0.000 0.972 176 S CB 0.011 63.244 63.200 0.054 0.000 0.814 176 S HN 0.239 nan 8.310 nan 0.000 0.477 177 L N 1.316 122.355 121.223 -0.308 0.000 2.478 177 L HA 0.041 4.393 4.340 0.021 0.000 0.223 177 L C 1.477 178.167 176.870 -0.299 0.000 1.140 177 L CA 0.550 55.053 54.840 -0.561 0.000 0.842 177 L CB -0.502 41.199 42.059 -0.597 0.000 0.953 177 L HN 0.345 nan 8.230 nan 0.000 0.452 178 N N -0.328 118.296 118.700 -0.127 0.000 2.512 178 N HA -0.176 4.577 4.740 0.021 0.000 0.183 178 N C 1.592 177.071 175.510 -0.051 0.000 1.073 178 N CA 0.284 53.321 53.050 -0.022 0.000 0.911 178 N CB 0.173 38.649 38.487 -0.018 0.000 0.964 178 N HN 0.295 nan 8.380 nan 0.000 0.447 179 E N 0.557 120.663 120.200 -0.156 0.000 2.478 179 E HA 0.099 4.462 4.350 0.021 0.000 0.194 179 E C -0.321 176.227 176.600 -0.086 0.000 1.045 179 E CA -0.236 56.131 56.400 -0.054 0.000 0.868 179 E CB 0.285 30.031 29.700 0.077 0.000 0.885 179 E HN 0.244 nan 8.360 nan 0.000 0.505 180 A N 1.440 124.013 122.820 -0.411 0.000 2.362 180 A HA 0.245 4.578 4.320 0.021 0.000 0.276 180 A C -0.142 177.520 177.584 0.130 0.000 1.153 180 A CA -0.288 51.501 52.037 -0.413 0.000 0.813 180 A CB 0.597 18.840 19.000 -1.261 0.000 1.081 180 A HN 0.161 nan 8.150 nan 0.000 0.507 181 Q N 0.843 120.767 119.800 0.207 0.000 2.249 181 Q HA 0.564 4.917 4.340 0.021 0.000 0.226 181 Q C 0.407 176.571 176.000 0.273 0.000 0.983 181 Q CA -0.073 55.859 55.803 0.214 0.000 0.930 181 Q CB 1.190 30.028 28.738 0.168 0.000 1.193 181 Q HN 0.936 nan 8.270 nan 0.000 0.508 182 A N 0.428 123.354 122.820 0.176 0.000 2.488 182 A HA 0.449 4.782 4.320 0.021 0.000 0.249 182 A C 0.976 178.661 177.584 0.167 0.000 1.083 182 A CA 0.713 52.841 52.037 0.151 0.000 0.768 182 A CB -0.752 18.287 19.000 0.064 0.000 1.017 182 A HN 0.945 nan 8.150 nan 0.000 0.496 183 G N 2.128 111.046 108.800 0.197 0.000 2.195 183 G HA2 -0.167 3.806 3.960 0.021 0.000 0.224 183 G HA3 -0.167 3.806 3.960 0.021 0.000 0.224 183 G C -0.079 174.925 174.900 0.173 0.000 0.990 183 G CA 0.255 45.452 45.100 0.161 0.000 0.639 183 G HN 0.776 nan 8.290 nan 0.000 0.514 184 D N 0.027 120.562 120.400 0.226 0.000 2.329 184 D HA 0.554 5.207 4.640 0.021 0.000 0.246 184 D C 0.541 176.942 176.300 0.168 0.000 1.111 184 D CA -0.170 53.950 54.000 0.201 0.000 0.941 184 D CB 1.786 42.750 40.800 0.273 0.000 1.169 184 D HN 0.146 nan 8.370 nan 0.000 0.441 185 V N 1.490 121.464 119.914 0.100 0.000 2.439 185 V HA 0.325 4.457 4.120 0.021 0.000 0.282 185 V C 0.026 176.094 176.094 -0.043 0.000 1.039 185 V CA -0.640 61.679 62.300 0.031 0.000 0.913 185 V CB 1.714 33.506 31.823 -0.052 0.000 0.983 185 V HN 0.216 nan 8.190 nan 0.000 0.460 186 V N 6.139 125.974 119.914 -0.130 0.000 2.378 186 V HA 0.403 4.536 4.120 0.021 0.000 0.288 186 V C -0.265 175.537 176.094 -0.485 0.000 1.016 186 V CA -0.533 61.544 62.300 -0.372 0.000 0.840 186 V CB 1.619 33.037 31.823 -0.676 0.000 0.994 186 V HN 0.710 nan 8.190 nan 0.000 0.431 187 L N 5.869 126.829 121.223 -0.439 0.000 2.281 187 L HA 0.592 4.945 4.340 0.021 0.000 0.285 187 L C -1.098 175.476 176.870 -0.494 0.000 1.074 187 L CA 0.408 55.010 54.840 -0.397 0.000 0.817 187 L CB 0.358 42.225 42.059 -0.320 0.000 1.168 187 L HN 0.468 nan 8.230 nan 0.000 0.434 188 F N 3.189 122.962 119.950 -0.294 0.000 2.508 188 F HA 0.446 4.985 4.527 0.021 0.000 0.325 188 F C 0.308 176.067 175.800 -0.068 0.000 1.090 188 F CA -0.610 57.241 58.000 -0.249 0.000 0.945 188 F CB 1.221 39.691 39.000 -0.883 0.000 1.156 188 F HN 0.412 nan 8.300 nan 0.000 0.463 189 H N 1.312 120.548 119.070 0.276 0.000 2.525 189 H HA 0.180 4.749 4.556 0.021 0.000 0.339 189 H C 0.953 176.485 175.328 0.341 0.000 1.109 189 H CA 0.054 56.272 56.048 0.282 0.000 1.352 189 H CB 1.609 31.531 29.762 0.267 0.000 1.461 189 H HN 0.914 nan 8.280 nan 0.000 0.533 190 G N 3.023 112.023 108.800 0.332 0.000 2.545 190 G HA2 -0.211 3.762 3.960 0.021 0.000 0.217 190 G HA3 -0.211 3.762 3.960 0.021 0.000 0.217 190 G C 0.014 175.015 174.900 0.169 0.000 1.218 190 G CA 0.632 45.656 45.100 -0.126 0.000 0.787 190 G HN 0.592 nan 8.290 nan 0.000 0.571 191 W N -2.921 118.593 121.300 0.357 0.000 3.298 191 W HA 0.374 5.047 4.660 0.021 0.000 0.302 191 W C -0.881 175.907 176.519 0.448 0.000 1.255 191 W CA -0.701 56.903 57.345 0.432 0.000 1.196 191 W CB 0.542 30.230 29.460 0.381 0.000 1.364 191 W HN 0.352 nan 8.180 nan 0.000 0.566 192 C N 3.741 123.361 119.300 0.533 0.000 4.236 192 C HA -0.221 4.251 4.460 0.021 0.000 0.311 192 C C 0.642 175.817 174.990 0.309 0.000 1.225 192 C CA 0.473 59.709 59.018 0.362 0.000 2.165 192 C CB -3.005 24.873 27.740 0.231 0.000 1.316 192 C HN 0.571 nan 8.230 nan 0.000 0.670 193 H N 1.953 121.137 119.070 0.190 0.000 3.094 193 H HA 0.047 4.616 4.556 0.022 0.000 0.320 193 H C 0.505 175.886 175.328 0.089 0.000 1.000 193 H CA 1.642 57.752 56.048 0.103 0.000 1.413 193 H CB 0.449 30.156 29.762 -0.091 0.000 1.405 193 H HN 0.818 nan 8.280 nan 0.000 0.586 194 N N 6.339 124.910 118.700 -0.216 0.000 2.424 194 N HA 0.157 4.910 4.740 0.021 0.000 0.271 194 N C -2.020 173.222 175.510 -0.446 0.000 0.985 194 N CA -1.914 51.062 53.050 -0.124 0.000 0.921 194 N CB 1.503 40.066 38.487 0.127 0.000 1.149 194 N HN 0.429 nan 8.380 nan 0.000 0.492 195 P HA 0.056 nan 4.420 nan 0.000 0.267 195 P C 0.939 177.977 177.300 -0.438 0.000 1.289 195 P CA 0.383 63.214 63.100 -0.448 0.000 0.866 195 P CB 0.356 31.751 31.700 -0.509 0.000 1.309 196 T N -4.427 109.927 114.554 -0.333 0.000 3.014 196 T HA 0.175 4.538 4.350 0.021 0.000 0.263 196 T C 1.743 176.472 174.700 0.049 0.000 1.078 196 T CA 1.212 63.112 62.100 -0.333 0.000 1.135 196 T CB -1.245 67.307 68.868 -0.527 0.000 0.895 196 T HN 0.171 nan 8.240 nan 0.000 0.480 197 G N 1.371 110.270 108.800 0.165 0.000 2.189 197 G HA2 -0.191 3.782 3.960 0.021 0.000 0.267 197 G HA3 -0.191 3.782 3.960 0.021 0.000 0.267 197 G C 0.034 175.064 174.900 0.215 0.000 0.975 197 G CA 0.200 45.425 45.100 0.209 0.000 0.644 197 G HN 0.594 nan 8.290 nan 0.000 0.537 198 I N 1.812 122.495 120.570 0.188 0.000 2.315 198 I HA 0.429 4.611 4.170 0.021 0.000 0.291 198 I C -0.379 175.809 176.117 0.119 0.000 1.006 198 I CA -0.666 60.731 61.300 0.162 0.000 1.265 198 I CB 1.097 39.201 38.000 0.173 0.000 1.387 198 I HN 0.012 nan 8.210 nan 0.000 0.475 199 D N 7.525 127.943 120.400 0.030 0.000 2.433 199 D HA 0.493 5.145 4.640 0.021 0.000 0.236 199 D C -2.438 173.716 176.300 -0.242 0.000 1.026 199 D CA -1.204 52.722 54.000 -0.124 0.000 0.884 199 D CB 2.197 42.724 40.800 -0.456 0.000 1.384 199 D HN 0.168 nan 8.370 nan 0.000 0.477 200 P HA 0.127 nan 4.420 nan 0.000 0.274 200 P C 0.037 177.098 177.300 -0.398 0.000 1.237 200 P CA -0.220 62.511 63.100 -0.614 0.000 0.793 200 P CB 0.441 31.415 31.700 -1.209 0.000 0.977 201 T N -0.964 113.443 114.554 -0.245 0.000 2.788 201 T HA 0.131 4.494 4.350 0.021 0.000 0.287 201 T C 1.275 176.088 174.700 0.189 0.000 1.007 201 T CA -0.685 61.439 62.100 0.040 0.000 1.005 201 T CB 0.239 69.090 68.868 -0.027 0.000 1.012 201 T HN 0.220 nan 8.240 nan 0.000 0.530 202 L N 0.290 121.731 121.223 0.364 0.000 2.083 202 L HA -0.119 4.234 4.340 0.021 0.000 0.209 202 L C 2.842 179.864 176.870 0.253 0.000 1.083 202 L CA 1.777 56.870 54.840 0.422 0.000 0.752 202 L CB -0.529 41.722 42.059 0.321 0.000 0.899 202 L HN 0.813 nan 8.230 nan 0.000 0.433 203 E N -0.535 119.732 120.200 0.113 0.000 2.077 203 E HA -0.294 4.069 4.350 0.021 0.000 0.193 203 E C 2.061 178.649 176.600 -0.020 0.000 0.989 203 E CA 1.296 57.719 56.400 0.037 0.000 0.800 203 E CB -0.125 29.566 29.700 -0.016 0.000 0.746 203 E HN 0.642 nan 8.360 nan 0.000 0.452 204 Q N -0.380 119.319 119.800 -0.169 0.000 2.124 204 Q HA -0.167 4.186 4.340 0.021 0.000 0.202 204 Q C 1.859 177.804 176.000 -0.091 0.000 0.977 204 Q CA 1.294 56.864 55.803 -0.388 0.000 0.850 204 Q CB -0.157 28.082 28.738 -0.831 0.000 0.901 204 Q HN 0.406 nan 8.270 nan 0.000 0.429 205 W N 0.789 122.132 121.300 0.072 0.000 2.388 205 W HA -0.161 4.512 4.660 0.022 0.000 0.294 205 W C 2.294 178.901 176.519 0.146 0.000 1.212 205 W CA 0.664 58.117 57.345 0.180 0.000 1.271 205 W CB 0.126 29.717 29.460 0.219 0.000 1.126 205 W HN 0.207 nan 8.180 nan 0.000 0.535 206 Q N -0.623 119.353 119.800 0.294 0.000 2.079 206 Q HA -0.153 4.199 4.340 0.021 0.000 0.200 206 Q C 2.090 178.136 176.000 0.077 0.000 0.974 206 Q CA 2.249 58.137 55.803 0.142 0.000 0.840 206 Q CB -0.516 28.284 28.738 0.103 0.000 0.898 206 Q HN 0.131 nan 8.270 nan 0.000 0.430 207 T N 1.015 115.636 114.554 0.111 0.000 2.746 207 T HA -0.120 4.242 4.350 0.021 0.000 0.267 207 T C 1.748 176.526 174.700 0.130 0.000 1.039 207 T CA 0.900 63.072 62.100 0.120 0.000 1.142 207 T CB -0.185 68.803 68.868 0.200 0.000 0.866 207 T HN 0.179 nan 8.240 nan 0.000 0.444 208 L N 0.627 121.978 121.223 0.213 0.000 2.046 208 L HA -0.071 4.281 4.340 0.021 0.000 0.208 208 L C 3.016 179.885 176.870 -0.000 0.000 1.077 208 L CA 1.145 56.136 54.840 0.251 0.000 0.747 208 L CB -0.611 41.679 42.059 0.386 0.000 0.896 208 L HN 0.250 nan 8.230 nan 0.000 0.432 209 A N -0.148 122.443 122.820 -0.381 0.000 1.972 209 A HA -0.252 4.080 4.320 0.021 0.000 0.219 209 A C 2.265 179.632 177.584 -0.363 0.000 1.169 209 A CA 1.818 53.282 52.037 -0.956 0.000 0.635 209 A CB -0.498 18.055 19.000 -0.746 0.000 0.810 209 A HN 0.615 nan 8.150 nan 0.000 0.446 210 Q N -0.967 118.714 119.800 -0.199 0.000 2.269 210 Q HA 0.002 4.355 4.340 0.021 0.000 0.201 210 Q C 1.822 177.718 176.000 -0.173 0.000 0.946 210 Q CA 1.191 56.896 55.803 -0.162 0.000 0.877 210 Q CB -0.253 28.421 28.738 -0.106 0.000 0.963 210 Q HN 0.456 nan 8.270 nan 0.000 0.472 211 L N 1.343 122.479 121.223 -0.145 0.000 2.131 211 L HA -0.017 4.336 4.340 0.021 0.000 0.206 211 L C 2.103 178.666 176.870 -0.511 0.000 1.087 211 L CA 1.771 56.465 54.840 -0.243 0.000 0.767 211 L CB -0.270 41.729 42.059 -0.101 0.000 0.917 211 L HN 0.200 nan 8.230 nan 0.000 0.441 212 S N -1.537 114.022 115.700 -0.236 0.000 2.383 212 S HA -0.159 4.324 4.470 0.021 0.000 0.227 212 S C 2.002 176.486 174.600 -0.193 0.000 1.026 212 S CA 1.213 59.326 58.200 -0.145 0.000 0.981 212 S CB -0.840 62.792 63.200 0.720 0.000 0.818 212 S HN 0.316 nan 8.310 nan 0.000 0.472 213 V N 1.857 121.652 119.914 -0.198 0.000 2.407 213 V HA -0.160 3.973 4.120 0.021 0.000 0.248 213 V C 2.499 178.439 176.094 -0.257 0.000 1.055 213 V CA 1.875 63.994 62.300 -0.301 0.000 1.049 213 V CB -0.374 31.199 31.823 -0.417 0.000 0.662 213 V HN 0.509 nan 8.190 nan 0.000 0.455 214 E N -0.776 119.251 120.200 -0.288 0.000 2.107 214 E HA -0.213 4.150 4.350 0.021 0.000 0.191 214 E C 2.090 178.501 176.600 -0.315 0.000 0.982 214 E CA 1.000 57.244 56.400 -0.259 0.000 0.809 214 E CB 0.077 29.628 29.700 -0.247 0.000 0.756 214 E HN 0.428 nan 8.360 nan 0.000 0.459 215 K N -1.017 119.062 120.400 -0.534 0.000 2.400 215 K HA 0.049 4.381 4.320 0.021 0.000 0.194 215 K C 0.606 176.923 176.600 -0.472 0.000 1.033 215 K CA 0.689 56.586 56.287 -0.651 0.000 1.021 215 K CB 0.675 32.343 32.500 -1.387 0.000 0.808 215 K HN 0.235 nan 8.250 nan 0.000 0.505 216 G N 0.581 109.183 108.800 -0.330 0.000 2.182 216 G HA2 -0.175 3.798 3.960 0.021 0.000 0.248 216 G HA3 -0.175 3.798 3.960 0.021 0.000 0.248 216 G C -0.598 174.381 174.900 0.132 0.000 1.042 216 G CA -0.185 44.874 45.100 -0.068 0.000 0.775 216 G HN 0.066 nan 8.290 nan 0.000 0.501 217 W N -0.938 120.441 121.300 0.132 0.000 2.303 217 W HA 0.695 5.367 4.660 0.021 0.000 0.334 217 W C 0.249 176.898 176.519 0.216 0.000 1.197 217 W CA -1.741 55.691 57.345 0.145 0.000 1.262 217 W CB 0.757 30.300 29.460 0.139 0.000 1.153 217 W HN 0.205 nan 8.180 nan 0.000 0.596 218 L N 5.600 127.067 121.223 0.406 0.000 2.262 218 L HA 0.466 4.819 4.340 0.021 0.000 0.288 218 L C -2.367 174.669 176.870 0.276 0.000 1.035 218 L CA -2.118 52.912 54.840 0.317 0.000 0.820 218 L CB 0.546 42.747 42.059 0.237 0.000 1.204 218 L HN -0.008 nan 8.230 nan 0.000 0.424 219 P HA 0.261 nan 4.420 nan 0.000 0.280 219 P C -1.234 176.176 177.300 0.183 0.000 1.244 219 P CA -0.122 63.123 63.100 0.241 0.000 0.784 219 P CB 0.922 32.777 31.700 0.257 0.000 0.913 220 L N 4.207 125.471 121.223 0.068 0.000 2.372 220 L HA 0.505 4.858 4.340 0.021 0.000 0.274 220 L C -1.264 175.626 176.870 0.032 0.000 0.988 220 L CA -0.775 54.130 54.840 0.108 0.000 0.833 220 L CB 0.507 42.604 42.059 0.064 0.000 1.236 220 L HN 0.203 nan 8.230 nan 0.000 0.410 221 F N 2.844 122.835 119.950 0.068 0.000 2.410 221 F HA 0.283 4.823 4.527 0.021 0.000 0.349 221 F C 0.373 176.205 175.800 0.055 0.000 1.117 221 F CA -0.318 57.701 58.000 0.031 0.000 1.104 221 F CB 1.272 40.219 39.000 -0.088 0.000 1.122 221 F HN 0.375 nan 8.300 nan 0.000 0.483 222 D N 4.194 124.701 120.400 0.179 0.000 2.443 222 D HA 0.125 4.778 4.640 0.021 0.000 0.221 222 D C -1.361 175.061 176.300 0.204 0.000 1.097 222 D CA -0.171 53.906 54.000 0.128 0.000 0.865 222 D CB 0.203 41.021 40.800 0.031 0.000 1.034 222 D HN 0.138 nan 8.370 nan 0.000 0.511 223 F N 3.433 123.408 119.950 0.042 0.000 2.307 223 F HA 0.501 5.042 4.527 0.024 0.000 0.369 223 F C 0.392 176.142 175.800 -0.084 0.000 1.076 223 F CA -1.424 56.596 58.000 0.034 0.000 1.149 223 F CB 0.850 39.845 39.000 -0.008 0.000 1.410 223 F HN 0.460 nan 8.300 nan 0.000 0.481 224 A N 4.018 126.894 122.820 0.094 0.000 2.431 224 A HA 0.188 4.520 4.320 0.021 0.000 0.239 224 A C -0.319 176.967 177.584 -0.497 0.000 1.230 224 A CA 0.207 52.067 52.037 -0.296 0.000 0.928 224 A CB -0.150 18.556 19.000 -0.490 0.000 1.006 224 A HN 0.520 nan 8.150 nan 0.000 0.520 225 Y N 0.141 120.513 120.300 0.119 0.000 2.666 225 Y HA 0.296 4.859 4.550 0.022 0.000 0.264 225 Y C 0.546 176.621 175.900 0.292 0.000 1.054 225 Y CA -0.798 57.423 58.100 0.202 0.000 1.121 225 Y CB 0.109 38.664 38.460 0.159 0.000 1.190 225 Y HN 0.340 nan 8.280 nan 0.000 0.587 226 Q N 0.708 120.534 119.800 0.044 0.000 2.244 226 Q HA 0.328 4.680 4.340 0.021 0.000 0.278 226 Q C 1.069 177.095 176.000 0.042 0.000 1.093 226 Q CA 1.442 57.161 55.803 -0.139 0.000 0.916 226 Q CB 0.245 28.577 28.738 -0.676 0.000 1.159 226 Q HN 0.839 nan 8.270 nan 0.000 0.384 227 G N 3.284 112.107 108.800 0.038 0.000 2.201 227 G HA2 -0.253 3.719 3.960 0.021 0.000 0.212 227 G HA3 -0.253 3.719 3.960 0.021 0.000 0.212 227 G C 0.157 174.945 174.900 -0.186 0.000 0.994 227 G CA -0.059 44.958 45.100 -0.137 0.000 0.644 227 G HN 0.664 nan 8.290 nan 0.000 0.508 228 F N 1.314 121.291 119.950 0.045 0.000 2.765 228 F HA 0.582 5.121 4.527 0.020 0.000 0.302 228 F C 2.341 178.172 175.800 0.052 0.000 1.111 228 F CA 1.192 59.223 58.000 0.052 0.000 1.359 228 F CB 0.370 39.446 39.000 0.127 0.000 1.097 228 F HN 0.376 nan 8.300 nan 0.000 0.577 229 A N 0.285 123.222 122.820 0.196 0.000 2.051 229 A HA 0.229 4.561 4.320 0.021 0.000 0.218 229 A C 1.978 179.564 177.584 0.005 0.000 1.575 229 A CA 0.443 52.562 52.037 0.137 0.000 0.700 229 A CB -0.029 19.069 19.000 0.163 0.000 1.245 229 A HN 0.201 nan 8.150 nan 0.000 0.536 230 R N -1.984 118.448 120.500 -0.113 0.000 2.243 230 R HA 0.432 4.785 4.340 0.021 0.000 0.193 230 R C 0.669 176.884 176.300 -0.142 0.000 0.933 230 R CA 0.735 56.761 56.100 -0.123 0.000 1.105 230 R CB 1.028 31.231 30.300 -0.162 0.000 1.169 230 R HN 0.654 nan 8.270 nan 0.000 0.599 234 E N 1.224 121.384 120.200 -0.067 0.000 2.216 234 E HA -0.113 4.250 4.350 0.021 0.000 0.192 234 E C 1.365 177.923 176.600 -0.069 0.000 0.988 234 E CA 1.116 57.488 56.400 -0.047 0.000 0.834 234 E CB 0.312 29.988 29.700 -0.041 0.000 0.772 234 E HN 0.487 nan 8.360 nan 0.000 0.479 235 E N 1.062 121.185 120.200 -0.128 0.000 2.107 235 E HA -0.113 4.250 4.350 0.021 0.000 0.191 235 E C 1.442 177.823 176.600 -0.364 0.000 0.982 235 E CA 0.906 57.174 56.400 -0.221 0.000 0.809 235 E CB -0.009 29.537 29.700 -0.256 0.000 0.756 235 E HN 0.101 nan 8.360 nan 0.000 0.459 236 D N -0.004 120.229 120.400 -0.278 0.000 2.310 236 D HA -0.053 4.599 4.640 0.021 0.000 0.212 236 D C 1.083 177.526 176.300 0.238 0.000 0.965 236 D CA 0.938 54.826 54.000 -0.186 0.000 0.879 236 D CB -0.010 40.826 40.800 0.061 0.000 0.921 236 D HN 0.191 nan 8.370 nan 0.000 0.510 237 A N 0.041 122.969 122.820 0.181 0.000 2.345 237 A HA 0.073 4.405 4.320 0.021 0.000 0.225 237 A C 1.731 179.305 177.584 -0.016 0.000 1.243 237 A CA -0.036 52.124 52.037 0.205 0.000 0.875 237 A CB -0.101 19.021 19.000 0.204 0.000 0.929 237 A HN 0.054 nan 8.150 nan 0.000 0.502 238 E N -0.000 120.194 120.200 -0.010 0.000 2.110 238 E HA -0.131 4.231 4.350 0.021 0.000 0.193 238 E C 2.116 178.692 176.600 -0.040 0.000 0.988 238 E CA 1.027 57.437 56.400 0.016 0.000 0.804 238 E CB -0.193 29.544 29.700 0.060 0.000 0.745 238 E HN 0.609 nan 8.360 nan 0.000 0.458 239 G N 1.394 110.053 108.800 -0.235 0.000 2.433 239 G HA2 -0.265 3.708 3.960 0.021 0.000 0.216 239 G HA3 -0.265 3.708 3.960 0.021 0.000 0.216 239 G C 1.558 176.090 174.900 -0.612 0.000 1.186 239 G CA 0.769 45.303 45.100 -0.945 0.000 0.779 239 G HN 0.202 nan 8.290 nan 0.000 0.543 240 L N 0.602 121.325 121.223 -0.834 0.000 2.046 240 L HA 0.033 4.386 4.340 0.021 0.000 0.208 240 L C 2.787 179.463 176.870 -0.323 0.000 1.077 240 L CA 1.766 55.982 54.840 -1.040 0.000 0.747 240 L CB -0.472 40.843 42.059 -1.239 0.000 0.896 240 L HN 0.138 nan 8.230 nan 0.000 0.432 241 R N -0.433 119.983 120.500 -0.141 0.000 2.115 241 R HA -0.033 4.320 4.340 0.021 0.000 0.230 241 R C 2.277 178.624 176.300 0.078 0.000 1.111 241 R CA 1.006 57.128 56.100 0.036 0.000 0.976 241 R CB -0.575 29.758 30.300 0.055 0.000 0.870 241 R HN 0.557 nan 8.270 nan 0.000 0.445 242 A N 0.662 123.537 122.820 0.092 0.000 1.902 242 A HA -0.157 4.175 4.320 0.021 0.000 0.217 242 A C 1.841 179.534 177.584 0.180 0.000 1.181 242 A CA 1.167 53.293 52.037 0.147 0.000 0.623 242 A CB -0.535 18.598 19.000 0.221 0.000 0.818 242 A HN 0.199 nan 8.150 nan 0.000 0.443 243 F N 0.098 120.087 119.950 0.065 0.000 2.146 243 F HA -0.039 4.501 4.527 0.022 0.000 0.298 243 F C 2.772 178.683 175.800 0.184 0.000 1.096 243 F CA 1.050 59.152 58.000 0.170 0.000 1.275 243 F CB -0.396 38.690 39.000 0.143 0.000 1.008 243 F HN 0.253 nan 8.300 nan 0.000 0.480 244 A N -0.224 122.745 122.820 0.249 0.000 1.978 244 A HA -0.103 4.230 4.320 0.021 0.000 0.220 244 A C 2.340 179.974 177.584 0.084 0.000 1.170 244 A CA 1.664 53.781 52.037 0.133 0.000 0.636 244 A CB -1.230 17.804 19.000 0.056 0.000 0.810 244 A HN 0.316 nan 8.150 nan 0.000 0.448 245 A N -0.910 121.959 122.820 0.083 0.000 2.014 245 A HA -0.002 4.331 4.320 0.021 0.000 0.218 245 A C 2.140 179.739 177.584 0.026 0.000 1.163 245 A CA 1.591 53.650 52.037 0.037 0.000 0.652 245 A CB -0.364 18.655 19.000 0.032 0.000 0.808 245 A HN 0.500 nan 8.150 nan 0.000 0.449 246 M N -0.934 118.696 119.600 0.050 0.000 2.486 246 M HA 0.115 4.608 4.480 0.021 0.000 0.264 246 M C 0.095 176.315 176.300 -0.133 0.000 1.125 246 M CA 0.483 55.748 55.300 -0.058 0.000 1.144 246 M CB -0.360 32.153 32.600 -0.146 0.000 1.353 246 M HN 0.331 nan 8.290 nan 0.000 0.466 247 H N 0.697 119.787 119.070 0.034 0.000 2.487 247 H HA 0.180 4.749 4.556 0.021 0.000 0.333 247 H C 0.333 175.692 175.328 0.051 0.000 1.114 247 H CA 0.117 56.207 56.048 0.071 0.000 1.310 247 H CB 2.023 31.888 29.762 0.171 0.000 1.462 247 H HN -0.024 nan 8.280 nan 0.000 0.516 248 K N 1.104 121.582 120.400 0.129 0.000 2.262 248 K HA 0.026 4.359 4.320 0.021 0.000 0.200 248 K C -0.157 176.524 176.600 0.135 0.000 1.049 248 K CA 0.795 57.138 56.287 0.094 0.000 0.979 248 K CB 0.567 33.101 32.500 0.057 0.000 0.773 248 K HN 0.612 nan 8.250 nan 0.000 0.474 249 E N -0.050 120.281 120.200 0.219 0.000 2.340 249 E HA 0.502 4.865 4.350 0.021 0.000 0.273 249 E C -1.502 175.252 176.600 0.256 0.000 0.891 249 E CA -0.900 55.629 56.400 0.215 0.000 0.757 249 E CB 2.149 31.973 29.700 0.206 0.000 1.231 249 E HN -0.032 nan 8.360 nan 0.000 0.439 250 L N -0.865 120.489 121.223 0.219 0.000 2.866 250 L HA 0.655 5.007 4.340 0.021 0.000 0.262 250 L C -1.626 175.384 176.870 0.233 0.000 0.986 250 L CA -1.041 53.939 54.840 0.234 0.000 0.925 250 L CB 0.882 43.083 42.059 0.237 0.000 1.484 250 L HN 0.632 nan 8.230 nan 0.000 0.414 251 I N 0.187 120.910 120.570 0.255 0.000 2.647 251 I HA 0.935 5.118 4.170 0.021 0.000 0.295 251 I C -1.480 174.795 176.117 0.264 0.000 1.078 251 I CA -0.706 60.737 61.300 0.239 0.000 1.048 251 I CB 2.472 40.608 38.000 0.227 0.000 1.239 251 I HN 0.465 nan 8.210 nan 0.000 0.421 252 V N 5.824 125.876 119.914 0.231 0.000 2.531 252 V HA 0.829 4.962 4.120 0.021 0.000 0.301 252 V C 0.161 176.357 176.094 0.170 0.000 1.034 252 V CA -0.476 61.953 62.300 0.217 0.000 0.865 252 V CB 1.361 33.273 31.823 0.150 0.000 0.995 252 V HN 0.986 nan 8.190 nan 0.000 0.424 253 A N 3.743 126.669 122.820 0.176 0.000 2.322 253 A HA 0.775 5.107 4.320 0.021 0.000 0.327 253 A C 0.281 177.915 177.584 0.084 0.000 1.394 253 A CA -0.332 51.783 52.037 0.130 0.000 0.921 253 A CB 0.471 19.560 19.000 0.149 0.000 1.153 253 A HN 0.986 nan 8.150 nan 0.000 0.523 254 S N 1.385 117.089 115.700 0.007 0.000 2.664 254 S HA 0.842 5.325 4.470 0.021 0.000 0.304 254 S C -0.052 174.418 174.600 -0.217 0.000 1.099 254 S CA -0.542 57.589 58.200 -0.116 0.000 1.003 254 S CB 1.749 64.807 63.200 -0.237 0.000 1.092 254 S HN 1.016 nan 8.310 nan 0.000 0.525 255 S N -0.126 115.373 115.700 -0.336 0.000 2.536 255 S HA 0.610 5.093 4.470 0.021 0.000 0.287 255 S C -1.437 172.923 174.600 -0.399 0.000 1.101 255 S CA -0.596 57.423 58.200 -0.300 0.000 0.950 255 S CB 0.791 63.841 63.200 -0.250 0.000 1.056 255 S HN 0.694 nan 8.310 nan 0.000 0.481 256 Y N 2.061 122.311 120.300 -0.082 0.000 2.612 256 Y HA 0.316 4.881 4.550 0.025 0.000 0.250 256 Y C 2.134 178.000 175.900 -0.056 0.000 1.175 256 Y CA -0.196 57.876 58.100 -0.047 0.000 1.205 256 Y CB 0.254 38.597 38.460 -0.195 0.000 1.201 256 Y HN 0.593 nan 8.280 nan 0.000 0.532 257 S N 0.228 115.916 115.700 -0.020 0.000 2.368 257 S HA -0.186 4.297 4.470 0.021 0.000 0.225 257 S C 1.845 176.185 174.600 -0.433 0.000 1.030 257 S CA 1.723 59.823 58.200 -0.168 0.000 0.999 257 S CB 0.016 63.173 63.200 -0.071 0.000 0.844 257 S HN 0.451 nan 8.310 nan 0.000 0.459 258 K N 1.469 121.749 120.400 -0.200 0.000 2.099 258 K HA 0.065 4.398 4.320 0.021 0.000 0.203 258 K C 1.701 178.469 176.600 0.280 0.000 1.047 258 K CA 1.046 57.298 56.287 -0.058 0.000 0.963 258 K CB -0.195 32.212 32.500 -0.156 0.000 0.759 258 K HN 0.342 nan 8.250 nan 0.000 0.451 259 N N 0.220 119.151 118.700 0.384 0.000 2.512 259 N HA -0.113 4.639 4.740 0.021 0.000 0.183 259 N C 0.666 176.330 175.510 0.256 0.000 1.073 259 N CA 1.084 54.346 53.050 0.354 0.000 0.911 259 N CB -0.134 38.553 38.487 0.333 0.000 0.964 259 N HN 0.108 nan 8.380 nan 0.000 0.447 260 F N -0.729 119.307 119.950 0.143 0.000 2.706 260 F HA 0.431 4.968 4.527 0.016 0.000 0.313 260 F C 1.494 177.265 175.800 -0.048 0.000 1.096 260 F CA -0.138 57.900 58.000 0.063 0.000 1.219 260 F CB 0.432 39.353 39.000 -0.131 0.000 1.051 260 F HN 0.133 nan 8.300 nan 0.000 0.568 261 G N 1.560 110.335 108.800 -0.042 0.000 2.305 261 G HA2 -0.310 3.663 3.960 0.021 0.000 0.287 261 G HA3 -0.310 3.663 3.960 0.021 0.000 0.287 261 G C 0.543 175.312 174.900 -0.219 0.000 1.036 261 G CA 0.409 45.369 45.100 -0.233 0.000 0.887 261 G HN 0.433 nan 8.290 nan 0.000 0.505 262 L N -0.550 120.513 121.223 -0.267 0.000 2.928 262 L HA 0.263 4.615 4.340 0.021 0.000 0.246 262 L C 2.156 178.987 176.870 -0.065 0.000 1.239 262 L CA -0.788 53.997 54.840 -0.091 0.000 1.035 262 L CB -0.300 41.731 42.059 -0.046 0.000 1.360 262 L HN 0.331 nan 8.230 nan 0.000 0.529 263 Y N 0.922 121.273 120.300 0.085 0.000 2.003 263 Y HA -0.426 4.135 4.550 0.020 0.000 0.261 263 Y C 2.473 178.396 175.900 0.039 0.000 1.211 263 Y CA 2.143 60.277 58.100 0.058 0.000 1.098 263 Y CB -0.901 37.597 38.460 0.063 0.000 0.925 263 Y HN 0.552 nan 8.280 nan 0.000 0.498 264 N N -0.259 118.575 118.700 0.224 0.000 2.521 264 N HA -0.099 4.654 4.740 0.021 0.000 0.188 264 N C 0.811 176.363 175.510 0.069 0.000 1.146 264 N CA 0.998 54.122 53.050 0.123 0.000 0.893 264 N CB -0.358 38.193 38.487 0.106 0.000 0.975 264 N HN 0.410 nan 8.380 nan 0.000 0.451 265 E N 0.714 120.949 120.200 0.058 0.000 2.442 265 E HA 0.058 4.421 4.350 0.021 0.000 0.195 265 E C -0.231 176.357 176.600 -0.019 0.000 1.030 265 E CA -0.030 56.388 56.400 0.028 0.000 0.869 265 E CB 0.065 29.790 29.700 0.041 0.000 0.857 265 E HN 0.252 nan 8.360 nan 0.000 0.505 266 R N -0.008 120.483 120.500 -0.015 0.000 2.873 266 R HA -0.114 4.238 4.340 0.021 0.000 0.281 266 R C -0.889 175.363 176.300 -0.079 0.000 0.933 266 R CA 0.229 56.303 56.100 -0.043 0.000 0.712 266 R CB -2.648 27.613 30.300 -0.065 0.000 1.780 266 R HN -0.093 nan 8.270 nan 0.000 0.488 267 V N 0.906 120.792 119.914 -0.046 0.000 2.376 267 V HA 0.840 4.972 4.120 0.021 0.000 0.287 267 V C 0.958 177.125 176.094 0.122 0.000 1.015 267 V CA 0.017 62.303 62.300 -0.022 0.000 0.834 267 V CB 2.041 33.836 31.823 -0.046 0.000 1.001 267 V HN 0.763 nan 8.190 nan 0.000 0.428 268 G N 2.828 111.715 108.800 0.144 0.000 2.687 268 G HA2 0.918 4.891 3.960 0.021 0.000 0.291 268 G HA3 0.918 4.891 3.960 0.021 0.000 0.291 268 G C -1.484 173.574 174.900 0.263 0.000 1.420 268 G CA -0.179 45.012 45.100 0.151 0.000 0.796 268 G HN 1.147 nan 8.290 nan 0.000 0.485 269 A N -1.536 121.383 122.820 0.166 0.000 2.547 269 A HA 0.623 4.956 4.320 0.021 0.000 0.297 269 A C -1.181 176.483 177.584 0.133 0.000 1.056 269 A CA -0.352 51.812 52.037 0.212 0.000 0.688 269 A CB 1.424 20.554 19.000 0.216 0.000 1.282 269 A HN 1.774 nan 8.150 nan 0.000 0.400 270 C N 2.116 121.517 119.300 0.168 0.000 2.293 270 C HA 0.772 5.245 4.460 0.021 0.000 0.323 270 C C 0.046 175.136 174.990 0.167 0.000 1.240 270 C CA 0.050 59.163 59.018 0.159 0.000 1.497 270 C CB -0.569 27.269 27.740 0.164 0.000 2.171 270 C HN 0.789 nan 8.230 nan 0.000 0.465 271 T N 7.052 121.691 114.554 0.141 0.000 2.758 271 T HA 0.372 4.735 4.350 0.021 0.000 0.285 271 T C -0.488 174.301 174.700 0.148 0.000 0.981 271 T CA -0.198 61.983 62.100 0.135 0.000 0.965 271 T CB 0.891 69.848 68.868 0.148 0.000 0.927 271 T HN 0.628 nan 8.240 nan 0.000 0.448 272 L N 4.796 126.078 121.223 0.098 0.000 2.282 272 L HA 0.630 4.982 4.340 0.021 0.000 0.288 272 L C -0.955 175.953 176.870 0.065 0.000 1.033 272 L CA -0.657 54.233 54.840 0.083 0.000 0.807 272 L CB 1.244 43.339 42.059 0.060 0.000 1.209 272 L HN 0.390 nan 8.230 nan 0.000 0.423 273 V N 4.382 124.353 119.914 0.095 0.000 2.448 273 V HA 0.746 4.879 4.120 0.021 0.000 0.295 273 V C 0.146 176.287 176.094 0.077 0.000 1.025 273 V CA -0.456 61.873 62.300 0.047 0.000 0.859 273 V CB 1.528 33.360 31.823 0.015 0.000 0.988 273 V HN 0.917 nan 8.190 nan 0.000 0.431 274 A N 3.377 126.229 122.820 0.052 0.000 2.437 274 A HA 0.909 5.241 4.320 0.021 0.000 0.288 274 A C 1.125 178.737 177.584 0.047 0.000 1.201 274 A CA 0.058 52.141 52.037 0.076 0.000 0.795 274 A CB 1.328 20.382 19.000 0.090 0.000 1.359 274 A HN 1.156 nan 8.150 nan 0.000 0.435 275 A N -0.553 122.299 122.820 0.053 0.000 2.019 275 A HA 0.231 4.564 4.320 0.021 0.000 0.219 275 A C 0.526 178.119 177.584 0.016 0.000 1.164 275 A CA 2.275 54.332 52.037 0.033 0.000 0.644 275 A CB -0.786 18.235 19.000 0.036 0.000 0.805 275 A HN 1.025 nan 8.150 nan 0.000 0.449 276 D N -4.744 115.668 120.400 0.020 0.000 2.643 276 D HA 0.369 5.021 4.640 0.021 0.000 0.283 276 D C 0.549 176.855 176.300 0.011 0.000 1.242 276 D CA 0.082 54.088 54.000 0.010 0.000 0.863 276 D CB 0.476 41.283 40.800 0.012 0.000 1.382 276 D HN -0.162 nan 8.370 nan 0.000 0.444 277 S N -0.954 114.748 115.700 0.004 0.000 2.359 277 S HA -0.234 4.248 4.470 0.021 0.000 0.224 277 S C 1.499 176.110 174.600 0.019 0.000 1.035 277 S CA 1.683 59.885 58.200 0.003 0.000 1.018 277 S CB -0.461 62.738 63.200 -0.001 0.000 0.876 277 S HN 0.509 nan 8.310 nan 0.000 0.448 278 E N 0.150 120.365 120.200 0.025 0.000 2.077 278 E HA -0.107 4.256 4.350 0.021 0.000 0.193 278 E C 1.997 178.628 176.600 0.052 0.000 0.989 278 E CA 1.675 58.096 56.400 0.036 0.000 0.800 278 E CB -0.587 29.131 29.700 0.031 0.000 0.746 278 E HN 0.576 nan 8.360 nan 0.000 0.452 279 T N 0.621 115.207 114.554 0.054 0.000 2.770 279 T HA -0.084 4.279 4.350 0.021 0.000 0.263 279 T C 1.916 176.673 174.700 0.094 0.000 1.039 279 T CA 1.089 63.233 62.100 0.074 0.000 1.142 279 T CB -0.302 68.608 68.868 0.071 0.000 0.868 279 T HN 0.030 nan 8.240 nan 0.000 0.435 280 V N 1.930 121.888 119.914 0.074 0.000 2.515 280 V HA -0.153 3.979 4.120 0.021 0.000 0.250 280 V C 1.894 178.052 176.094 0.107 0.000 1.058 280 V CA 1.880 64.227 62.300 0.078 0.000 1.064 280 V CB -0.478 31.357 31.823 0.020 0.000 0.675 280 V HN 0.376 nan 8.190 nan 0.000 0.461 281 D N -0.554 119.900 120.400 0.089 0.000 2.183 281 D HA -0.126 4.527 4.640 0.021 0.000 0.203 281 D C 2.281 178.678 176.300 0.162 0.000 0.969 281 D CA 1.069 55.144 54.000 0.126 0.000 0.842 281 D CB -0.221 40.628 40.800 0.083 0.000 0.957 281 D HN 0.378 nan 8.370 nan 0.000 0.484 282 R N 0.372 120.950 120.500 0.131 0.000 2.073 282 R HA 0.010 4.363 4.340 0.021 0.000 0.229 282 R C 2.086 178.486 176.300 0.167 0.000 1.120 282 R CA 1.173 57.349 56.100 0.127 0.000 0.967 282 R CB -0.054 30.307 30.300 0.101 0.000 0.862 282 R HN 0.089 nan 8.270 nan 0.000 0.436 283 A N 0.048 122.990 122.820 0.204 0.000 1.930 283 A HA -0.173 4.160 4.320 0.021 0.000 0.217 283 A C 1.896 179.625 177.584 0.242 0.000 1.175 283 A CA 0.980 53.191 52.037 0.291 0.000 0.627 283 A CB -0.641 18.549 19.000 0.317 0.000 0.815 283 A HN 0.440 nan 8.150 nan 0.000 0.443 284 F N 1.845 121.806 119.950 0.017 0.000 2.234 284 F HA -0.158 4.381 4.527 0.020 0.000 0.299 284 F C 2.759 178.560 175.800 0.001 0.000 1.087 284 F CA 1.460 59.434 58.000 -0.043 0.000 1.340 284 F CB -0.253 38.731 39.000 -0.028 0.000 1.031 284 F HN 0.348 nan 8.300 nan 0.000 0.500 285 S N -0.696 115.044 115.700 0.067 0.000 2.399 285 S HA -0.220 4.263 4.470 0.021 0.000 0.231 285 S C 1.868 176.441 174.600 -0.045 0.000 1.022 285 S CA 1.055 59.248 58.200 -0.013 0.000 0.983 285 S CB -0.547 62.682 63.200 0.048 0.000 0.803 285 S HN 0.443 nan 8.310 nan 0.000 0.480 286 Q N 0.523 120.353 119.800 0.050 0.000 2.187 286 Q HA 0.133 4.485 4.340 0.021 0.000 0.199 286 Q C 2.128 178.183 176.000 0.091 0.000 0.957 286 Q CA 1.156 57.027 55.803 0.113 0.000 0.857 286 Q CB -0.449 28.441 28.738 0.253 0.000 0.929 286 Q HN 0.750 nan 8.270 nan 0.000 0.453 287 M N 0.668 120.229 119.600 -0.066 0.000 2.117 287 M HA -0.184 4.308 4.480 0.021 0.000 0.262 287 M C 1.746 177.861 176.300 -0.309 0.000 1.065 287 M CA 1.558 56.710 55.300 -0.247 0.000 1.114 287 M CB 0.100 32.353 32.600 -0.577 0.000 1.361 287 M HN -0.052 nan 8.290 nan 0.000 0.408 288 K N 0.132 120.257 120.400 -0.458 0.000 2.097 288 K HA -0.087 4.245 4.320 0.021 0.000 0.206 288 K C 1.934 178.410 176.600 -0.206 0.000 1.049 288 K CA 1.388 57.455 56.287 -0.367 0.000 0.933 288 K CB -0.270 32.009 32.500 -0.367 0.000 0.717 288 K HN 0.476 nan 8.250 nan 0.000 0.442 289 A N 1.138 123.877 122.820 -0.135 0.000 1.969 289 A HA -0.073 4.260 4.320 0.021 0.000 0.218 289 A C 2.292 179.826 177.584 -0.083 0.000 1.169 289 A CA 1.681 53.665 52.037 -0.087 0.000 0.635 289 A CB -0.556 18.421 19.000 -0.040 0.000 0.810 289 A HN 0.325 nan 8.150 nan 0.000 0.445 290 A N -0.095 122.690 122.820 -0.058 0.000 1.969 290 A HA -0.017 4.316 4.320 0.021 0.000 0.218 290 A C 2.066 179.574 177.584 -0.126 0.000 1.169 290 A CA 1.385 53.399 52.037 -0.039 0.000 0.635 290 A CB -0.524 18.507 19.000 0.050 0.000 0.810 290 A HN 0.493 nan 8.150 nan 0.000 0.445 291 I N -1.030 119.417 120.570 -0.204 0.000 2.202 291 I HA -0.209 3.973 4.170 0.021 0.000 0.242 291 I C 2.609 178.454 176.117 -0.453 0.000 1.091 291 I CA 1.567 62.625 61.300 -0.402 0.000 1.368 291 I CB -0.221 37.562 38.000 -0.363 0.000 1.058 291 I HN 0.272 nan 8.210 nan 0.000 0.410 292 R N 1.935 122.266 120.500 -0.281 0.000 2.105 292 R HA -0.111 4.242 4.340 0.021 0.000 0.239 292 R C 1.888 178.081 176.300 -0.178 0.000 1.135 292 R CA 1.849 57.817 56.100 -0.220 0.000 0.967 292 R CB -0.573 29.634 30.300 -0.154 0.000 0.861 292 R HN 0.353 nan 8.270 nan 0.000 0.442 293 A N -0.358 122.373 122.820 -0.148 0.000 2.238 293 A HA 0.077 4.410 4.320 0.021 0.000 0.208 293 A C 1.496 179.026 177.584 -0.090 0.000 1.177 293 A CA 0.644 52.623 52.037 -0.095 0.000 0.804 293 A CB -0.427 18.536 19.000 -0.062 0.000 0.823 293 A HN 0.439 nan 8.150 nan 0.000 0.482 294 N N -0.739 117.866 118.700 -0.158 0.000 2.831 294 N HA 0.043 4.796 4.740 0.021 0.000 0.233 294 N C 0.857 176.338 175.510 -0.049 0.000 1.031 294 N CA 1.529 54.517 53.050 -0.103 0.000 1.198 294 N CB 0.058 38.472 38.487 -0.121 0.000 1.595 294 N HN 0.429 nan 8.380 nan 0.000 0.588 295 Y N -1.390 118.907 120.300 -0.006 0.000 2.626 295 Y HA 0.590 5.154 4.550 0.022 0.000 0.248 295 Y C 1.157 177.052 175.900 -0.007 0.000 1.147 295 Y CA 0.272 58.371 58.100 -0.002 0.000 1.219 295 Y CB -0.018 38.445 38.460 0.004 0.000 1.279 295 Y HN 0.122 nan 8.280 nan 0.000 0.541 296 S N 0.936 116.491 115.700 -0.242 0.000 1.480 296 S HA -0.268 4.214 4.470 0.021 0.000 0.244 296 S C 0.011 174.527 174.600 -0.139 0.000 0.702 296 S CA 1.739 59.837 58.200 -0.171 0.000 1.288 296 S CB -1.839 61.308 63.200 -0.088 0.000 1.411 296 S HN 0.942 nan 8.310 nan 0.000 0.505 297 N N 1.133 119.877 118.700 0.073 0.000 2.591 297 N HA 0.540 5.293 4.740 0.021 0.000 0.263 297 N C -3.575 172.145 175.510 0.349 0.000 1.308 297 N CA -1.425 51.718 53.050 0.154 0.000 0.837 297 N CB 1.891 40.428 38.487 0.083 0.000 1.548 297 N HN 0.352 nan 8.380 nan 0.000 0.493 298 P HA 0.329 nan 4.420 nan 0.000 0.279 298 P C -2.677 174.624 177.300 0.001 0.000 1.252 298 P CA -1.187 61.971 63.100 0.097 0.000 0.811 298 P CB -0.031 31.682 31.700 0.022 0.000 1.035 299 P HA 0.097 nan 4.420 nan 0.000 0.271 299 P C 0.493 177.740 177.300 -0.087 0.000 1.233 299 P CA 0.011 63.076 63.100 -0.059 0.000 0.764 299 P CB 0.611 32.267 31.700 -0.073 0.000 0.825 300 A N 3.502 126.293 122.820 -0.049 0.000 1.898 300 A HA -0.230 4.102 4.320 0.021 0.000 0.216 300 A C 2.139 179.680 177.584 -0.071 0.000 1.181 300 A CA 1.722 53.718 52.037 -0.069 0.000 0.620 300 A CB -1.632 17.351 19.000 -0.029 0.000 0.819 300 A HN 0.659 nan 8.150 nan 0.000 0.442 301 H N -0.290 118.717 119.070 -0.106 0.000 2.252 301 H HA -0.135 4.420 4.556 -0.002 0.000 0.292 301 H C 2.253 177.504 175.328 -0.128 0.000 1.082 301 H CA 2.543 58.533 56.048 -0.096 0.000 1.229 301 H CB -0.647 29.075 29.762 -0.068 0.000 1.353 301 H HN 0.352 nan 8.280 nan 0.000 0.488 302 G N -0.519 108.198 108.800 -0.137 0.000 2.418 302 G HA2 -0.254 3.718 3.960 0.021 0.000 0.217 302 G HA3 -0.254 3.718 3.960 0.021 0.000 0.217 302 G C 1.877 176.567 174.900 -0.351 0.000 1.158 302 G CA 1.060 46.020 45.100 -0.233 0.000 0.771 302 G HN 0.638 nan 8.290 nan 0.000 0.545 303 A N 1.139 123.719 122.820 -0.400 0.000 1.930 303 A HA 0.027 4.360 4.320 0.021 0.000 0.217 303 A C 2.712 180.075 177.584 -0.368 0.000 1.175 303 A CA 2.351 54.033 52.037 -0.591 0.000 0.627 303 A CB -0.554 17.879 19.000 -0.944 0.000 0.815 303 A HN 0.656 nan 8.150 nan 0.000 0.443 304 S N -0.560 114.964 115.700 -0.293 0.000 2.428 304 S HA -0.059 4.424 4.470 0.021 0.000 0.230 304 S C 1.698 176.158 174.600 -0.234 0.000 1.014 304 S CA 1.071 59.151 58.200 -0.201 0.000 0.957 304 S CB -0.683 62.438 63.200 -0.133 0.000 0.784 304 S HN 0.201 nan 8.310 nan 0.000 0.499 305 V N 1.890 121.604 119.914 -0.333 0.000 2.295 305 V HA -0.147 3.986 4.120 0.021 0.000 0.246 305 V C 2.649 178.536 176.094 -0.344 0.000 1.049 305 V CA 1.710 63.820 62.300 -0.316 0.000 1.024 305 V CB -0.761 30.852 31.823 -0.349 0.000 0.648 305 V HN 0.446 nan 8.190 nan 0.000 0.447 306 V N 0.219 119.833 119.914 -0.500 0.000 2.287 306 V HA -0.283 3.849 4.120 0.021 0.000 0.248 306 V C 2.684 178.479 176.094 -0.498 0.000 1.053 306 V CA 2.139 63.962 62.300 -0.794 0.000 1.027 306 V CB -1.115 30.041 31.823 -1.111 0.000 0.646 306 V HN 0.575 nan 8.190 nan 0.000 0.447 307 A N -0.478 122.186 122.820 -0.261 0.000 1.902 307 A HA -0.220 4.113 4.320 0.021 0.000 0.217 307 A C 2.395 179.873 177.584 -0.178 0.000 1.181 307 A CA 2.454 54.390 52.037 -0.169 0.000 0.623 307 A CB -0.969 18.004 19.000 -0.045 0.000 0.818 307 A HN 0.507 nan 8.150 nan 0.000 0.443 308 T N 0.470 114.914 114.554 -0.184 0.000 2.684 308 T HA -0.123 4.239 4.350 0.021 0.000 0.267 308 T C 1.803 176.382 174.700 -0.202 0.000 1.036 308 T CA 1.643 63.623 62.100 -0.201 0.000 1.148 308 T CB -0.419 68.332 68.868 -0.196 0.000 0.863 308 T HN 0.440 nan 8.240 nan 0.000 0.436 309 I N 0.586 121.046 120.570 -0.183 0.000 2.252 309 I HA -0.090 4.093 4.170 0.021 0.000 0.245 309 I C 2.220 178.272 176.117 -0.108 0.000 1.102 309 I CA 1.180 62.407 61.300 -0.121 0.000 1.385 309 I CB -0.373 37.585 38.000 -0.071 0.000 1.064 309 I HN 0.188 nan 8.210 nan 0.000 0.414 310 L N -0.285 120.835 121.223 -0.171 0.000 2.217 310 L HA -0.110 4.243 4.340 0.021 0.000 0.211 310 L C 2.395 179.210 176.870 -0.092 0.000 1.107 310 L CA 0.873 55.634 54.840 -0.132 0.000 0.783 310 L CB -0.366 41.567 42.059 -0.211 0.000 0.919 310 L HN 0.150 nan 8.230 nan 0.000 0.442 311 S N -0.913 114.720 115.700 -0.113 0.000 2.501 311 S HA 0.006 4.489 4.470 0.021 0.000 0.220 311 S C 0.850 175.398 174.600 -0.086 0.000 0.997 311 S CA 0.110 58.255 58.200 -0.092 0.000 0.919 311 S CB -0.158 62.983 63.200 -0.098 0.000 0.778 311 S HN 0.340 nan 8.310 nan 0.000 0.523 312 N N 1.480 120.121 118.700 -0.099 0.000 2.424 312 N HA 0.125 4.878 4.740 0.021 0.000 0.271 312 N C -0.482 174.997 175.510 -0.052 0.000 0.985 312 N CA -0.140 52.852 53.050 -0.095 0.000 0.921 312 N CB 1.347 39.741 38.487 -0.154 0.000 1.149 312 N HN -0.134 nan 8.380 nan 0.000 0.492 313 D N 2.984 123.361 120.400 -0.038 0.000 2.144 313 D HA -0.101 4.552 4.640 0.021 0.000 0.199 313 D C 1.502 177.794 176.300 -0.013 0.000 0.984 313 D CA 1.146 55.135 54.000 -0.018 0.000 0.834 313 D CB 0.095 40.884 40.800 -0.018 0.000 0.955 313 D HN 0.701 nan 8.370 nan 0.000 0.465 314 A N 0.340 123.146 122.820 -0.022 0.000 1.872 314 A HA -0.084 4.248 4.320 0.021 0.000 0.214 314 A C 2.086 179.666 177.584 -0.007 0.000 1.187 314 A CA 0.685 52.712 52.037 -0.017 0.000 0.614 314 A CB -0.576 18.412 19.000 -0.021 0.000 0.826 314 A HN 0.138 nan 8.150 nan 0.000 0.442 315 L N -0.224 120.990 121.223 -0.015 0.000 2.131 315 L HA -0.051 4.301 4.340 0.021 0.000 0.210 315 L C 2.506 179.415 176.870 0.064 0.000 1.092 315 L CA 1.732 56.574 54.840 0.003 0.000 0.759 315 L CB -0.714 41.318 42.059 -0.045 0.000 0.903 315 L HN 0.442 nan 8.230 nan 0.000 0.435 316 R N -0.893 119.646 120.500 0.066 0.000 2.090 316 R HA -0.081 4.272 4.340 0.021 0.000 0.228 316 R C 2.121 178.500 176.300 0.131 0.000 1.110 316 R CA 1.119 57.316 56.100 0.162 0.000 0.973 316 R CB -0.055 30.318 30.300 0.122 0.000 0.869 316 R HN 0.348 nan 8.270 nan 0.000 0.440 317 A N 1.128 123.970 122.820 0.038 0.000 1.902 317 A HA -0.122 4.211 4.320 0.021 0.000 0.217 317 A C 2.112 179.668 177.584 -0.046 0.000 1.181 317 A CA 1.174 53.199 52.037 -0.020 0.000 0.623 317 A CB -0.396 18.589 19.000 -0.026 0.000 0.818 317 A HN 0.304 nan 8.150 nan 0.000 0.443 318 I N -2.335 118.230 120.570 -0.009 0.000 2.202 318 I HA -0.254 3.929 4.170 0.021 0.000 0.242 318 I C 2.413 178.502 176.117 -0.047 0.000 1.091 318 I CA 1.608 62.894 61.300 -0.024 0.000 1.368 318 I CB -0.398 37.605 38.000 0.005 0.000 1.058 318 I HN 0.726 nan 8.210 nan 0.000 0.410 319 W N 2.393 123.598 121.300 -0.157 0.000 2.335 319 W HA -0.215 4.458 4.660 0.021 0.000 0.311 319 W C 2.344 178.690 176.519 -0.288 0.000 1.213 319 W CA 1.617 58.813 57.345 -0.248 0.000 1.274 319 W CB -0.397 28.882 29.460 -0.302 0.000 1.148 319 W HN 0.069 nan 8.180 nan 0.000 0.498 320 E N -0.306 119.466 120.200 -0.713 0.000 2.118 320 E HA -0.333 4.029 4.350 0.021 0.000 0.195 320 E C 2.001 178.218 176.600 -0.638 0.000 0.992 320 E CA 1.697 57.542 56.400 -0.926 0.000 0.804 320 E CB -0.311 29.077 29.700 -0.520 0.000 0.741 320 E HN 0.278 nan 8.360 nan 0.000 0.458 321 Q N 1.092 120.649 119.800 -0.405 0.000 2.123 321 Q HA -0.140 4.213 4.340 0.021 0.000 0.199 321 Q C 1.581 177.389 176.000 -0.319 0.000 0.966 321 Q CA 1.424 57.049 55.803 -0.297 0.000 0.845 321 Q CB 0.090 28.717 28.738 -0.185 0.000 0.907 321 Q HN 0.274 nan 8.270 nan 0.000 0.439 322 E N -0.340 119.656 120.200 -0.340 0.000 2.110 322 E HA -0.187 4.175 4.350 0.021 0.000 0.193 322 E C 1.828 178.169 176.600 -0.431 0.000 0.988 322 E CA 1.120 57.337 56.400 -0.304 0.000 0.804 322 E CB -0.192 29.376 29.700 -0.219 0.000 0.745 322 E HN 0.283 nan 8.360 nan 0.000 0.458 323 L N 0.945 121.777 121.223 -0.652 0.000 2.093 323 L HA -0.107 4.245 4.340 0.021 0.000 0.208 323 L C 2.202 178.711 176.870 -0.600 0.000 1.085 323 L CA 1.828 56.220 54.840 -0.748 0.000 0.755 323 L CB -0.615 40.818 42.059 -1.044 0.000 0.904 323 L HN -0.025 nan 8.230 nan 0.000 0.435 324 T N -0.296 113.962 114.554 -0.493 0.000 2.788 324 T HA -0.152 4.211 4.350 0.021 0.000 0.268 324 T C 1.428 175.975 174.700 -0.255 0.000 1.044 324 T CA 1.548 63.441 62.100 -0.344 0.000 1.139 324 T CB -0.314 68.386 68.868 -0.280 0.000 0.867 324 T HN 0.412 nan 8.240 nan 0.000 0.454 325 D N 0.963 121.217 120.400 -0.243 0.000 2.117 325 D HA -0.003 4.650 4.640 0.021 0.000 0.198 325 D C 2.105 178.326 176.300 -0.132 0.000 0.982 325 D CA 0.944 54.855 54.000 -0.149 0.000 0.828 325 D CB -0.271 40.459 40.800 -0.116 0.000 0.967 325 D HN 0.402 nan 8.370 nan 0.000 0.464 326 M N 0.074 119.498 119.600 -0.294 0.000 2.086 326 M HA -0.129 4.364 4.480 0.021 0.000 0.261 326 M C 2.379 178.632 176.300 -0.079 0.000 1.067 326 M CA 1.126 56.196 55.300 -0.383 0.000 1.116 326 M CB -0.233 31.891 32.600 -0.793 0.000 1.348 326 M HN -0.084 nan 8.290 nan 0.000 0.407 327 R N 0.667 121.055 120.500 -0.188 0.000 2.080 327 R HA -0.201 4.152 4.340 0.021 0.000 0.236 327 R C 2.100 178.407 176.300 0.011 0.000 1.137 327 R CA 1.987 58.049 56.100 -0.064 0.000 0.943 327 R CB -0.195 30.001 30.300 -0.173 0.000 0.846 327 R HN 0.445 nan 8.270 nan 0.000 0.431 328 Q N -0.346 119.437 119.800 -0.030 0.000 2.084 328 Q HA -0.185 4.167 4.340 0.021 0.000 0.202 328 Q C 2.293 178.319 176.000 0.043 0.000 0.978 328 Q CA 1.644 57.447 55.803 -0.000 0.000 0.844 328 Q CB -0.168 28.554 28.738 -0.027 0.000 0.898 328 Q HN 0.321 nan 8.270 nan 0.000 0.426 329 R N 0.726 121.273 120.500 0.078 0.000 2.081 329 R HA -0.149 4.203 4.340 0.021 0.000 0.235 329 R C 2.108 178.477 176.300 0.115 0.000 1.131 329 R CA 1.252 57.420 56.100 0.114 0.000 0.960 329 R CB -0.198 30.218 30.300 0.193 0.000 0.856 329 R HN 0.252 nan 8.270 nan 0.000 0.436 330 I N 0.636 121.303 120.570 0.161 0.000 2.226 330 I HA -0.297 3.886 4.170 0.021 0.000 0.245 330 I C 2.465 178.629 176.117 0.079 0.000 1.100 330 I CA 1.412 62.786 61.300 0.124 0.000 1.374 330 I CB -0.284 37.816 38.000 0.167 0.000 1.057 330 I HN 0.289 nan 8.210 nan 0.000 0.413 331 Q N 0.327 120.174 119.800 0.079 0.000 2.096 331 Q HA -0.211 4.142 4.340 0.021 0.000 0.204 331 Q C 2.406 178.440 176.000 0.055 0.000 0.982 331 Q CA 1.599 57.441 55.803 0.066 0.000 0.850 331 Q CB -0.095 28.676 28.738 0.055 0.000 0.901 331 Q HN 0.382 nan 8.270 nan 0.000 0.422 332 R N -0.494 120.035 120.500 0.048 0.000 2.081 332 R HA -0.085 4.267 4.340 0.021 0.000 0.235 332 R C 2.143 178.469 176.300 0.042 0.000 1.131 332 R CA 1.195 57.319 56.100 0.040 0.000 0.960 332 R CB -0.085 30.235 30.300 0.033 0.000 0.856 332 R HN 0.305 nan 8.270 nan 0.000 0.436 333 M N -0.146 119.477 119.600 0.038 0.000 2.229 333 M HA -0.125 4.368 4.480 0.021 0.000 0.264 333 M C 2.052 178.387 176.300 0.059 0.000 1.063 333 M CA 1.398 56.715 55.300 0.027 0.000 1.114 333 M CB -0.742 31.849 32.600 -0.015 0.000 1.387 333 M HN 0.098 nan 8.290 nan 0.000 0.420 334 R N 0.009 120.549 120.500 0.066 0.000 2.070 334 R HA -0.157 4.196 4.340 0.021 0.000 0.233 334 R C 2.336 178.712 176.300 0.126 0.000 1.137 334 R CA 1.332 57.498 56.100 0.110 0.000 0.945 334 R CB 0.012 30.367 30.300 0.092 0.000 0.845 334 R HN 0.414 nan 8.270 nan 0.000 0.430 335 Q N 0.486 120.334 119.800 0.080 0.000 2.050 335 Q HA -0.206 4.147 4.340 0.021 0.000 0.202 335 Q C 2.287 178.320 176.000 0.055 0.000 0.980 335 Q CA 1.248 57.084 55.803 0.056 0.000 0.840 335 Q CB -0.465 28.297 28.738 0.041 0.000 0.898 335 Q HN 0.364 nan 8.270 nan 0.000 0.424 336 L N 0.100 121.363 121.223 0.067 0.000 2.079 336 L HA -0.202 4.151 4.340 0.021 0.000 0.210 336 L C 2.335 179.264 176.870 0.098 0.000 1.081 336 L CA 1.135 56.013 54.840 0.064 0.000 0.752 336 L CB -0.292 41.802 42.059 0.057 0.000 0.896 336 L HN 0.092 nan 8.230 nan 0.000 0.433 337 F N -0.127 119.786 119.950 -0.061 0.000 2.084 337 F HA -0.187 4.353 4.527 0.022 0.000 0.296 337 F C 2.359 178.085 175.800 -0.123 0.000 1.111 337 F CA 1.880 59.820 58.000 -0.100 0.000 1.224 337 F CB -0.728 38.208 39.000 -0.107 0.000 0.991 337 F HN 0.018 nan 8.300 nan 0.000 0.471 338 V N -0.947 118.865 119.914 -0.170 0.000 2.490 338 V HA -0.254 3.879 4.120 0.021 0.000 0.250 338 V C 1.848 177.838 176.094 -0.173 0.000 1.061 338 V CA 2.390 64.529 62.300 -0.268 0.000 1.064 338 V CB -1.343 30.403 31.823 -0.128 0.000 0.670 338 V HN 0.474 nan 8.190 nan 0.000 0.461 339 N N 0.641 119.287 118.700 -0.091 0.000 2.106 339 N HA -0.122 4.631 4.740 0.021 0.000 0.188 339 N C 1.878 177.345 175.510 -0.071 0.000 1.029 339 N CA 1.783 54.799 53.050 -0.058 0.000 0.848 339 N CB -0.331 38.142 38.487 -0.022 0.000 1.007 339 N HN 0.509 nan 8.380 nan 0.000 0.423 340 T N 1.573 116.081 114.554 -0.077 0.000 2.867 340 T HA -0.025 4.338 4.350 0.021 0.000 0.268 340 T C 1.992 176.617 174.700 -0.125 0.000 1.057 340 T CA 0.622 62.680 62.100 -0.070 0.000 1.136 340 T CB -0.153 68.700 68.868 -0.026 0.000 0.874 340 T HN 0.142 nan 8.240 nan 0.000 0.466 341 L N 0.544 121.623 121.223 -0.241 0.000 2.027 341 L HA -0.129 4.224 4.340 0.021 0.000 0.206 341 L C 2.978 179.765 176.870 -0.139 0.000 1.074 341 L CA 1.398 56.061 54.840 -0.294 0.000 0.745 341 L CB -0.465 41.242 42.059 -0.588 0.000 0.898 341 L HN 0.292 nan 8.230 nan 0.000 0.433 342 Q N 0.150 119.887 119.800 -0.104 0.000 2.061 342 Q HA -0.258 4.095 4.340 0.021 0.000 0.204 342 Q C 1.784 177.764 176.000 -0.034 0.000 0.984 342 Q CA 2.117 57.894 55.803 -0.044 0.000 0.846 342 Q CB 0.059 28.776 28.738 -0.035 0.000 0.902 342 Q HN 0.613 nan 8.270 nan 0.000 0.421 343 E N -0.575 119.601 120.200 -0.040 0.000 2.511 343 E HA -0.067 4.296 4.350 0.021 0.000 0.196 343 E C 0.955 177.539 176.600 -0.025 0.000 1.066 343 E CA 0.529 56.913 56.400 -0.026 0.000 0.871 343 E CB 0.259 29.947 29.700 -0.019 0.000 0.863 343 E HN -0.007 nan 8.360 nan 0.000 0.520 344 K N 0.107 120.485 120.400 -0.037 0.000 2.358 344 K HA 0.186 4.518 4.320 0.021 0.000 0.200 344 K C 0.881 177.466 176.600 -0.025 0.000 1.030 344 K CA 0.519 56.786 56.287 -0.034 0.000 1.097 344 K CB 1.131 33.599 32.500 -0.054 0.000 0.862 344 K HN 0.317 nan 8.250 nan 0.000 0.534 345 G N 1.569 110.359 108.800 -0.018 0.000 2.132 345 G HA2 -0.272 3.701 3.960 0.021 0.000 0.228 345 G HA3 -0.272 3.701 3.960 0.021 0.000 0.228 345 G C 0.170 175.075 174.900 0.009 0.000 1.000 345 G CA 0.158 45.256 45.100 -0.002 0.000 0.693 345 G HN 0.365 nan 8.290 nan 0.000 0.515 346 A N 0.389 123.214 122.820 0.009 0.000 2.671 346 A HA 0.576 4.908 4.320 0.021 0.000 0.306 346 A C 1.373 179.018 177.584 0.101 0.000 1.473 346 A CA 0.521 52.597 52.037 0.066 0.000 1.155 346 A CB -0.187 18.827 19.000 0.024 0.000 1.123 346 A HN 0.525 nan 8.150 nan 0.000 0.545 347 N N 1.527 120.268 118.700 0.069 0.000 2.205 347 N HA -0.144 4.608 4.740 0.021 0.000 0.186 347 N C 0.983 176.509 175.510 0.027 0.000 1.015 347 N CA 0.889 53.963 53.050 0.040 0.000 0.862 347 N CB -0.234 38.268 38.487 0.025 0.000 0.986 347 N HN 0.624 nan 8.380 nan 0.000 0.429 348 R N 1.570 122.085 120.500 0.024 0.000 2.643 348 R HA 0.024 4.376 4.340 0.021 0.000 0.270 348 R C -0.850 175.363 176.300 -0.145 0.000 1.061 348 R CA -0.095 55.929 56.100 -0.126 0.000 1.107 348 R CB 0.165 30.264 30.300 -0.335 0.000 0.999 348 R HN 0.144 nan 8.270 nan 0.000 0.460 349 D N 2.272 122.575 120.400 -0.161 0.000 2.325 349 D HA 0.051 4.704 4.640 0.021 0.000 0.251 349 D C -0.299 175.882 176.300 -0.199 0.000 1.196 349 D CA 0.012 53.962 54.000 -0.084 0.000 0.866 349 D CB 0.191 40.984 40.800 -0.011 0.000 1.101 349 D HN 0.363 nan 8.370 nan 0.000 0.476 350 F N 1.711 121.554 119.950 -0.179 0.000 2.647 350 F HA 0.083 4.623 4.527 0.021 0.000 0.300 350 F C 2.276 177.705 175.800 -0.618 0.000 1.106 350 F CA -0.241 57.461 58.000 -0.496 0.000 1.313 350 F CB 0.111 38.801 39.000 -0.517 0.000 1.007 350 F HN 0.404 nan 8.300 nan 0.000 0.536 351 S N 0.272 115.881 115.700 -0.151 0.000 2.442 351 S HA -0.265 4.218 4.470 0.021 0.000 0.236 351 S C 2.044 176.612 174.600 -0.053 0.000 1.007 351 S CA 1.179 59.331 58.200 -0.079 0.000 0.965 351 S CB -1.210 61.999 63.200 0.016 0.000 0.773 351 S HN 0.507 nan 8.310 nan 0.000 0.504 352 F N 2.645 122.606 119.950 0.019 0.000 2.269 352 F HA 0.058 4.598 4.527 0.021 0.000 0.301 352 F C 1.893 177.760 175.800 0.113 0.000 1.082 352 F CA 0.544 58.572 58.000 0.047 0.000 1.360 352 F CB -1.046 37.921 39.000 -0.056 0.000 1.041 352 F HN 0.344 nan 8.300 nan 0.000 0.512 353 I N -0.241 120.091 120.570 -0.398 0.000 2.454 353 I HA -0.171 4.011 4.170 0.021 0.000 0.254 353 I C 1.879 178.044 176.117 0.080 0.000 1.156 353 I CA 1.399 62.658 61.300 -0.068 0.000 1.433 353 I CB -0.530 37.416 38.000 -0.089 0.000 1.082 353 I HN 0.094 nan 8.210 nan 0.000 0.432 354 I N 1.462 122.062 120.570 0.050 0.000 2.454 354 I HA -0.188 3.995 4.170 0.021 0.000 0.254 354 I C 2.185 178.378 176.117 0.127 0.000 1.156 354 I CA 1.411 62.762 61.300 0.086 0.000 1.433 354 I CB -1.191 36.848 38.000 0.064 0.000 1.082 354 I HN 0.407 nan 8.210 nan 0.000 0.432 355 K N 0.341 120.839 120.400 0.163 0.000 2.459 355 K HA 0.001 4.334 4.320 0.021 0.000 0.193 355 K C 0.584 177.316 176.600 0.220 0.000 1.030 355 K CA 0.107 56.509 56.287 0.192 0.000 1.026 355 K CB 0.111 32.738 32.500 0.213 0.000 0.809 355 K HN 0.452 nan 8.250 nan 0.000 0.504 356 Q N 0.800 120.739 119.800 0.231 0.000 2.260 356 Q HA 0.180 4.532 4.340 0.021 0.000 0.242 356 Q C -0.542 175.585 176.000 0.212 0.000 0.932 356 Q CA -0.482 55.465 55.803 0.240 0.000 0.891 356 Q CB 0.996 29.896 28.738 0.269 0.000 1.222 356 Q HN 0.046 nan 8.270 nan 0.000 0.453 357 N N 0.247 119.084 118.700 0.229 0.000 2.384 357 N HA 0.621 5.373 4.740 0.021 0.000 0.301 357 N C 0.007 175.608 175.510 0.153 0.000 1.133 357 N CA 0.311 53.502 53.050 0.234 0.000 0.853 357 N CB 1.805 40.514 38.487 0.370 0.000 1.241 357 N HN 0.843 nan 8.380 nan 0.000 0.502 358 G N 0.191 109.052 108.800 0.102 0.000 2.627 358 G HA2 -0.232 3.741 3.960 0.021 0.000 0.214 358 G HA3 -0.232 3.741 3.960 0.021 0.000 0.214 358 G C 0.649 175.417 174.900 -0.221 0.000 1.331 358 G CA -0.169 44.866 45.100 -0.108 0.000 0.891 358 G HN 0.468 nan 8.290 nan 0.000 0.539 359 M N -0.412 118.828 119.600 -0.599 0.000 2.319 359 M HA 0.201 4.694 4.480 0.021 0.000 0.265 359 M C 0.330 176.296 176.300 -0.557 0.000 1.068 359 M CA 1.328 56.230 55.300 -0.663 0.000 1.118 359 M CB -0.105 31.818 32.600 -1.127 0.000 1.395 359 M HN 0.273 nan 8.290 nan 0.000 0.435 360 F N -0.481 119.399 119.950 -0.117 0.000 2.492 360 F HA 0.398 4.938 4.527 0.022 0.000 0.327 360 F C 0.443 176.272 175.800 0.049 0.000 1.079 360 F CA -1.415 56.567 58.000 -0.030 0.000 0.967 360 F CB 1.234 40.225 39.000 -0.016 0.000 1.169 360 F HN -0.201 nan 8.300 nan 0.000 0.472 361 S N 1.933 117.829 115.700 0.327 0.000 2.502 361 S HA 0.591 5.074 4.470 0.021 0.000 0.304 361 S C -1.249 173.605 174.600 0.422 0.000 1.097 361 S CA -0.545 57.850 58.200 0.324 0.000 1.045 361 S CB 0.892 64.241 63.200 0.248 0.000 1.019 361 S HN 0.438 nan 8.310 nan 0.000 0.481 362 F N 4.534 124.628 119.950 0.239 0.000 2.377 362 F HA 0.339 4.878 4.527 0.021 0.000 0.360 362 F C 1.708 177.740 175.800 0.387 0.000 1.147 362 F CA -1.211 56.911 58.000 0.203 0.000 1.170 362 F CB 0.615 39.644 39.000 0.048 0.000 1.339 362 F HN 0.880 nan 8.300 nan 0.000 0.552 363 S N 2.682 118.561 115.700 0.298 0.000 2.442 363 S HA 0.024 4.507 4.470 0.021 0.000 0.236 363 S C 1.824 176.669 174.600 0.408 0.000 1.007 363 S CA 0.779 59.223 58.200 0.406 0.000 0.965 363 S CB -0.648 62.735 63.200 0.304 0.000 0.773 363 S HN 1.376 nan 8.310 nan 0.000 0.504 364 G N 0.556 109.414 108.800 0.097 0.000 2.159 364 G HA2 -0.225 3.748 3.960 0.021 0.000 0.256 364 G HA3 -0.225 3.748 3.960 0.021 0.000 0.256 364 G C -0.050 174.890 174.900 0.066 0.000 0.977 364 G CA 0.262 45.408 45.100 0.077 0.000 0.652 364 G HN 0.562 nan 8.290 nan 0.000 0.531 365 L N 1.714 122.975 121.223 0.064 0.000 2.439 365 L HA 0.478 4.831 4.340 0.021 0.000 0.269 365 L C 1.665 178.538 176.870 0.004 0.000 1.179 365 L CA 0.143 55.021 54.840 0.064 0.000 0.828 365 L CB 0.768 42.869 42.059 0.070 0.000 1.106 365 L HN 0.414 nan 8.230 nan 0.000 0.467 366 T N -1.285 113.280 114.554 0.019 0.000 2.849 366 T HA 0.132 4.495 4.350 0.021 0.000 0.284 366 T C 0.922 175.626 174.700 0.006 0.000 1.004 366 T CA -0.690 61.414 62.100 0.007 0.000 1.021 366 T CB 1.339 70.217 68.868 0.016 0.000 1.013 366 T HN 0.638 nan 8.240 nan 0.000 0.527 367 K N 0.886 121.288 120.400 0.004 0.000 2.059 367 K HA -0.237 4.096 4.320 0.021 0.000 0.212 367 K C 1.857 178.463 176.600 0.009 0.000 1.050 367 K CA 2.242 58.533 56.287 0.005 0.000 0.927 367 K CB -0.497 32.007 32.500 0.007 0.000 0.714 367 K HN 0.734 nan 8.250 nan 0.000 0.447 368 E N 0.279 120.487 120.200 0.014 0.000 2.152 368 E HA -0.112 4.251 4.350 0.021 0.000 0.192 368 E C 2.156 178.774 176.600 0.029 0.000 0.983 368 E CA 1.276 57.687 56.400 0.019 0.000 0.818 368 E CB -0.033 29.679 29.700 0.020 0.000 0.758 368 E HN 0.458 nan 8.360 nan 0.000 0.467 369 Q N -0.106 119.715 119.800 0.034 0.000 2.083 369 Q HA -0.069 4.284 4.340 0.021 0.000 0.198 369 Q C 2.173 178.197 176.000 0.040 0.000 0.969 369 Q CA 1.078 56.909 55.803 0.047 0.000 0.838 369 Q CB 0.073 28.841 28.738 0.049 0.000 0.900 369 Q HN 0.147 nan 8.270 nan 0.000 0.436 370 V N 0.883 120.810 119.914 0.022 0.000 2.407 370 V HA -0.240 3.893 4.120 0.021 0.000 0.248 370 V C 2.087 178.176 176.094 -0.009 0.000 1.055 370 V CA 1.277 63.581 62.300 0.007 0.000 1.049 370 V CB -0.409 31.414 31.823 0.001 0.000 0.662 370 V HN 0.331 nan 8.190 nan 0.000 0.455 371 L N -0.134 121.088 121.223 -0.002 0.000 2.056 371 L HA -0.075 4.277 4.340 0.021 0.000 0.207 371 L C 2.492 179.363 176.870 0.001 0.000 1.078 371 L CA 1.861 56.694 54.840 -0.013 0.000 0.749 371 L CB -0.924 41.133 42.059 -0.003 0.000 0.901 371 L HN 0.147 nan 8.230 nan 0.000 0.433 372 R N -0.755 119.771 120.500 0.043 0.000 2.092 372 R HA -0.091 4.262 4.340 0.021 0.000 0.231 372 R C 2.323 178.733 176.300 0.182 0.000 1.119 372 R CA 1.290 57.444 56.100 0.090 0.000 0.970 372 R CB -0.455 29.924 30.300 0.131 0.000 0.864 372 R HN 0.387 nan 8.270 nan 0.000 0.440 373 L N 0.220 121.551 121.223 0.179 0.000 2.043 373 L HA -0.273 4.080 4.340 0.021 0.000 0.212 373 L C 2.859 179.830 176.870 0.168 0.000 1.075 373 L CA 1.837 56.816 54.840 0.232 0.000 0.752 373 L CB -0.366 41.726 42.059 0.055 0.000 0.891 373 L HN 0.230 nan 8.230 nan 0.000 0.432 374 R N 0.172 120.647 120.500 -0.042 0.000 2.057 374 R HA -0.216 4.137 4.340 0.021 0.000 0.229 374 R C 2.265 178.501 176.300 -0.108 0.000 1.136 374 R CA 1.662 57.617 56.100 -0.242 0.000 0.952 374 R CB -0.136 29.870 30.300 -0.489 0.000 0.848 374 R HN 0.336 nan 8.270 nan 0.000 0.430 375 E N 0.660 120.820 120.200 -0.067 0.000 2.072 375 E HA -0.244 4.119 4.350 0.021 0.000 0.191 375 E C 1.750 178.298 176.600 -0.086 0.000 0.985 375 E CA 2.007 58.376 56.400 -0.052 0.000 0.801 375 E CB -0.099 29.576 29.700 -0.042 0.000 0.750 375 E HN 0.598 nan 8.360 nan 0.000 0.452 376 E N -1.552 118.564 120.200 -0.140 0.000 2.190 376 E HA 0.003 4.365 4.350 0.021 0.000 0.191 376 E C 0.849 177.117 176.600 -0.553 0.000 0.978 376 E CA 0.702 56.851 56.400 -0.418 0.000 0.839 376 E CB -0.062 29.243 29.700 -0.658 0.000 0.787 376 E HN 0.400 nan 8.360 nan 0.000 0.473 377 F N -1.023 118.929 119.950 0.003 0.000 2.706 377 F HA 0.421 4.961 4.527 0.021 0.000 0.313 377 F C 1.360 177.195 175.800 0.059 0.000 1.096 377 F CA 0.073 58.088 58.000 0.026 0.000 1.219 377 F CB 1.307 40.322 39.000 0.024 0.000 1.051 377 F HN 0.123 nan 8.300 nan 0.000 0.568 378 G N 1.787 110.710 108.800 0.206 0.000 2.187 378 G HA2 -0.248 3.725 3.960 0.021 0.000 0.261 378 G HA3 -0.248 3.725 3.960 0.021 0.000 0.261 378 G C 0.055 175.209 174.900 0.422 0.000 1.000 378 G CA 0.413 45.690 45.100 0.295 0.000 0.718 378 G HN 0.574 nan 8.290 nan 0.000 0.519 379 V N -1.232 118.833 119.914 0.252 0.000 2.394 379 V HA 0.792 4.924 4.120 0.021 0.000 0.282 379 V C -0.291 175.879 176.094 0.127 0.000 1.031 379 V CA -1.737 60.725 62.300 0.269 0.000 0.881 379 V CB 0.887 32.794 31.823 0.140 0.000 0.982 379 V HN 0.267 nan 8.190 nan 0.000 0.451 380 Y N 4.992 125.359 120.300 0.112 0.000 2.341 380 Y HA 0.809 5.373 4.550 0.022 0.000 0.340 380 Y C 0.623 176.526 175.900 0.005 0.000 0.997 380 Y CA 0.184 58.325 58.100 0.067 0.000 1.149 380 Y CB 1.457 39.953 38.460 0.060 0.000 1.171 380 Y HN 1.075 nan 8.280 nan 0.000 0.494 381 A N 2.371 125.231 122.820 0.066 0.000 2.479 381 A HA 0.807 5.140 4.320 0.021 0.000 0.296 381 A C -1.153 176.461 177.584 0.049 0.000 1.121 381 A CA -0.835 51.235 52.037 0.054 0.000 0.743 381 A CB 0.886 19.905 19.000 0.033 0.000 1.323 381 A HN 0.430 nan 8.150 nan 0.000 0.415 382 V N 1.336 121.279 119.914 0.048 0.000 2.775 382 V HA 0.322 4.455 4.120 0.021 0.000 0.299 382 V C 1.797 177.909 176.094 0.030 0.000 1.062 382 V CA 0.670 62.993 62.300 0.038 0.000 1.063 382 V CB 1.108 32.943 31.823 0.021 0.000 0.994 382 V HN 1.273 nan 8.190 nan 0.000 0.483 383 A N 3.326 126.160 122.820 0.022 0.000 2.084 383 A HA -0.144 4.188 4.320 0.021 0.000 0.221 383 A C 2.227 179.820 177.584 0.016 0.000 1.161 383 A CA 1.964 54.009 52.037 0.014 0.000 0.653 383 A CB -0.591 18.415 19.000 0.011 0.000 0.802 383 A HN 1.113 nan 8.150 nan 0.000 0.457 384 S N -1.963 113.762 115.700 0.042 0.000 2.555 384 S HA 0.313 4.796 4.470 0.021 0.000 0.230 384 S C 1.493 176.046 174.600 -0.078 0.000 0.978 384 S CA 1.136 59.374 58.200 0.063 0.000 0.934 384 S CB -0.453 62.886 63.200 0.232 0.000 0.766 384 S HN 1.934 nan 8.310 nan 0.000 0.533 385 G N 1.206 109.978 108.800 -0.047 0.000 2.175 385 G HA2 -0.290 3.683 3.960 0.021 0.000 0.244 385 G HA3 -0.290 3.683 3.960 0.021 0.000 0.244 385 G C 0.111 175.003 174.900 -0.012 0.000 0.982 385 G CA 0.004 45.045 45.100 -0.098 0.000 0.641 385 G HN 0.710 nan 8.290 nan 0.000 0.527 386 R N 0.618 121.194 120.500 0.126 0.000 2.449 386 R HA 0.452 4.804 4.340 0.021 0.000 0.296 386 R C 0.467 176.849 176.300 0.137 0.000 1.047 386 R CA 0.494 56.733 56.100 0.233 0.000 1.018 386 R CB 0.513 30.884 30.300 0.118 0.000 0.962 386 R HN 0.674 nan 8.270 nan 0.000 0.428 387 V N 1.934 121.955 119.914 0.178 0.000 2.628 387 V HA 0.368 4.501 4.120 0.021 0.000 0.306 387 V C -0.463 175.752 176.094 0.201 0.000 1.045 387 V CA -1.288 61.081 62.300 0.115 0.000 0.905 387 V CB 1.797 33.613 31.823 -0.011 0.000 0.997 387 V HN 0.700 nan 8.190 nan 0.000 0.436 388 N N 3.173 121.962 118.700 0.150 0.000 2.439 388 N HA 0.253 5.006 4.740 0.021 0.000 0.243 388 N C 0.674 176.123 175.510 -0.101 0.000 1.088 388 N CA -0.067 53.038 53.050 0.091 0.000 0.940 388 N CB 1.271 39.790 38.487 0.055 0.000 1.180 388 N HN 0.594 nan 8.380 nan 0.000 0.505 389 V N 3.082 122.915 119.914 -0.135 0.000 2.626 389 V HA -0.159 3.973 4.120 0.021 0.000 0.252 389 V C 2.098 178.097 176.094 -0.158 0.000 1.067 389 V CA 1.943 64.126 62.300 -0.195 0.000 1.081 389 V CB -0.863 30.879 31.823 -0.136 0.000 0.686 389 V HN 0.755 nan 8.190 nan 0.000 0.468 390 A N 0.450 123.182 122.820 -0.147 0.000 2.172 390 A HA 0.058 4.391 4.320 0.021 0.000 0.216 390 A C 2.182 179.634 177.584 -0.220 0.000 1.154 390 A CA 1.340 53.297 52.037 -0.132 0.000 0.701 390 A CB -0.589 18.392 19.000 -0.032 0.000 0.789 390 A HN 0.541 nan 8.150 nan 0.000 0.465 391 G N -1.207 107.483 108.800 -0.184 0.000 2.985 391 G HA2 0.316 4.289 3.960 0.021 0.000 0.209 391 G HA3 0.316 4.289 3.960 0.021 0.000 0.209 391 G C 0.552 175.356 174.900 -0.160 0.000 1.165 391 G CA -0.290 44.702 45.100 -0.179 0.000 0.776 391 G HN 0.450 nan 8.290 nan 0.000 0.541 392 M N 1.683 121.184 119.600 -0.165 0.000 2.249 392 M HA 0.434 4.927 4.480 0.021 0.000 0.351 392 M C 0.199 176.434 176.300 -0.107 0.000 1.180 392 M CA -0.126 55.091 55.300 -0.138 0.000 1.127 392 M CB 1.756 34.251 32.600 -0.175 0.000 1.546 392 M HN 0.096 nan 8.290 nan 0.000 0.461 393 T N -1.215 113.296 114.554 -0.071 0.000 2.883 393 T HA 0.486 4.849 4.350 0.021 0.000 0.296 393 T C -2.582 172.104 174.700 -0.023 0.000 1.117 393 T CA -1.756 60.314 62.100 -0.051 0.000 1.006 393 T CB 1.757 70.596 68.868 -0.049 0.000 1.191 393 T HN 0.278 nan 8.240 nan 0.000 0.508 394 P HA 0.014 nan 4.420 nan 0.000 0.219 394 P C 0.481 177.783 177.300 0.003 0.000 1.146 394 P CA 0.952 64.052 63.100 0.001 0.000 0.808 394 P CB 0.018 31.720 31.700 0.002 0.000 0.779 395 D N -1.361 119.039 120.400 0.000 0.000 2.162 395 D HA -0.085 4.568 4.640 0.021 0.000 0.203 395 D C 1.548 177.854 176.300 0.010 0.000 0.967 395 D CA 0.943 54.946 54.000 0.005 0.000 0.840 395 D CB -0.557 40.246 40.800 0.004 0.000 0.972 395 D HN 0.390 nan 8.370 nan 0.000 0.482 396 N N -0.542 118.161 118.700 0.006 0.000 2.280 396 N HA -0.023 4.730 4.740 0.021 0.000 0.192 396 N C 1.492 177.010 175.510 0.013 0.000 1.109 396 N CA -0.133 52.925 53.050 0.013 0.000 0.855 396 N CB 0.111 38.607 38.487 0.015 0.000 0.974 396 N HN -0.042 nan 8.380 nan 0.000 0.482 397 M N 2.142 121.750 119.600 0.013 0.000 2.108 397 M HA -0.010 4.483 4.480 0.021 0.000 0.261 397 M C 2.149 178.470 176.300 0.034 0.000 1.066 397 M CA 1.380 56.698 55.300 0.030 0.000 1.107 397 M CB -0.461 32.161 32.600 0.037 0.000 1.356 397 M HN 0.340 nan 8.290 nan 0.000 0.406 398 A N 0.515 123.347 122.820 0.021 0.000 1.873 398 A HA -0.025 4.307 4.320 0.021 0.000 0.215 398 A C -0.319 177.271 177.584 0.010 0.000 1.186 398 A CA 1.448 53.493 52.037 0.013 0.000 0.616 398 A CB -2.222 16.785 19.000 0.011 0.000 0.823 398 A HN 0.489 nan 8.150 nan 0.000 0.442 399 P HA -0.132 nan 4.420 nan 0.000 0.217 399 P C 1.697 179.000 177.300 0.005 0.000 1.150 399 P CA 1.100 64.216 63.100 0.026 0.000 0.832 399 P CB -0.183 31.546 31.700 0.048 0.000 0.787 400 L N 0.305 121.535 121.223 0.012 0.000 2.017 400 L HA -0.097 4.256 4.340 0.021 0.000 0.208 400 L C 2.308 179.168 176.870 -0.017 0.000 1.073 400 L CA 1.973 56.815 54.840 0.004 0.000 0.745 400 L CB -1.563 40.507 42.059 0.019 0.000 0.894 400 L HN -0.074 nan 8.230 nan 0.000 0.432 401 C N -0.063 119.239 119.300 0.004 0.000 2.432 401 C HA -0.080 4.393 4.460 0.021 0.000 0.280 401 C C 2.590 177.521 174.990 -0.100 0.000 1.353 401 C CA 0.832 59.825 59.018 -0.042 0.000 1.766 401 C CB -1.003 26.709 27.740 -0.046 0.000 1.924 401 C HN 0.627 nan 8.230 nan 0.000 0.509 402 E N 0.853 121.002 120.200 -0.085 0.000 2.072 402 E HA -0.116 4.246 4.350 0.021 0.000 0.191 402 E C 2.355 178.818 176.600 -0.229 0.000 0.985 402 E CA 1.248 57.588 56.400 -0.099 0.000 0.801 402 E CB -0.179 29.499 29.700 -0.036 0.000 0.750 402 E HN 0.647 nan 8.360 nan 0.000 0.452 403 A N 0.934 123.546 122.820 -0.347 0.000 1.877 403 A HA -0.176 4.157 4.320 0.021 0.000 0.216 403 A C 2.147 179.323 177.584 -0.680 0.000 1.186 403 A CA 1.068 52.581 52.037 -0.872 0.000 0.620 403 A CB -0.582 18.002 19.000 -0.694 0.000 0.822 403 A HN 0.155 nan 8.150 nan 0.000 0.443 404 I N 0.081 120.451 120.570 -0.333 0.000 2.127 404 I HA -0.169 4.014 4.170 0.021 0.000 0.241 404 I C 1.735 177.760 176.117 -0.154 0.000 1.075 404 I CA 1.145 62.324 61.300 -0.202 0.000 1.334 404 I CB -0.580 37.336 38.000 -0.141 0.000 1.040 404 I HN 0.375 nan 8.210 nan 0.000 0.405 408 V N -0.605 119.300 119.914 -0.016 0.000 3.650 408 V HA 0.448 4.581 4.120 0.021 0.000 0.271 408 V C 0.961 177.087 176.094 0.053 0.000 1.281 408 V CA 0.044 62.382 62.300 0.062 0.000 1.120 408 V CB -0.767 31.098 31.823 0.069 0.000 0.856 408 V HN 0.358 nan 8.190 nan 0.000 0.443 409 L N 0.000 121.248 121.223 0.042 0.000 2.949 409 L HA 0.000 4.353 4.340 0.021 0.000 0.249 409 L CA 0.000 54.878 54.840 0.064 0.000 0.813 409 L CB 0.000 42.111 42.059 0.086 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502