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 1ju9_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV ISGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 T N -0.537 113.995 114.554 -0.036 0.000 2.955 2 T HA 0.640 5.140 4.350 0.249 0.000 0.251 2 T C 0.842 175.505 174.700 -0.063 0.000 1.002 2 T CA 0.655 62.716 62.100 -0.066 0.000 0.970 2 T CB 0.081 68.884 68.868 -0.108 0.000 1.091 2 T HN 0.714 nan 8.240 nan 0.000 0.495 3 A N 1.100 123.894 122.820 -0.042 0.000 2.565 3 A HA 0.494 4.964 4.320 0.249 0.000 0.237 3 A C 1.794 179.355 177.584 -0.038 0.000 1.053 3 A CA 0.531 52.546 52.037 -0.037 0.000 0.755 3 A CB -1.170 17.815 19.000 -0.025 0.000 0.980 3 A HN 1.620 nan 8.150 nan 0.000 0.506 4 G N 1.576 110.351 108.800 -0.041 0.000 2.184 4 G HA2 -0.243 3.867 3.960 0.249 0.000 0.264 4 G HA3 -0.243 3.867 3.960 0.249 0.000 0.264 4 G C 0.208 175.085 174.900 -0.039 0.000 0.975 4 G CA 1.007 46.085 45.100 -0.037 0.000 0.642 4 G HN 0.903 nan 8.290 nan 0.000 0.536 5 K N -0.185 120.187 120.400 -0.048 0.000 2.328 5 K HA 0.633 5.102 4.320 0.249 0.000 0.246 5 K C 0.323 176.885 176.600 -0.062 0.000 0.955 5 K CA -1.036 55.223 56.287 -0.048 0.000 0.817 5 K CB 2.837 35.310 32.500 -0.044 0.000 1.208 5 K HN 0.030 nan 8.250 nan 0.000 0.432 6 V N 3.095 122.980 119.914 -0.049 0.000 2.694 6 V HA -0.011 4.259 4.120 0.249 0.000 0.306 6 V C 0.376 176.424 176.094 -0.076 0.000 1.054 6 V CA 0.453 62.723 62.300 -0.050 0.000 1.161 6 V CB -0.104 31.705 31.823 -0.023 0.000 0.916 6 V HN 0.557 nan 8.190 nan 0.000 0.490 7 I N 5.235 125.739 120.570 -0.109 0.000 2.377 7 I HA 0.380 4.700 4.170 0.249 0.000 0.293 7 I C 0.237 176.307 176.117 -0.078 0.000 0.987 7 I CA -0.578 60.623 61.300 -0.166 0.000 1.185 7 I CB 1.444 39.202 38.000 -0.404 0.000 1.341 7 I HN 0.551 nan 8.210 nan 0.000 0.455 8 K N 5.929 126.304 120.400 -0.041 0.000 2.211 8 K HA 0.577 5.047 4.320 0.249 0.000 0.275 8 K C -0.757 175.877 176.600 0.057 0.000 1.024 8 K CA -0.417 55.883 56.287 0.023 0.000 0.887 8 K CB 1.432 33.951 32.500 0.032 0.000 1.084 8 K HN 0.792 nan 8.250 nan 0.000 0.463 9 C N 0.051 119.417 119.300 0.110 0.000 3.293 9 C HA 0.514 5.124 4.460 0.249 0.000 0.362 9 C C -1.345 173.749 174.990 0.173 0.000 1.539 9 C CA -1.289 57.832 59.018 0.171 0.000 1.201 9 C CB 0.934 28.844 27.740 0.284 0.000 1.770 9 C HN 0.722 nan 8.230 nan 0.000 0.440 10 K N 0.845 121.370 120.400 0.208 0.000 2.130 10 K HA 0.795 5.265 4.320 0.249 0.000 0.268 10 K C -0.253 176.519 176.600 0.287 0.000 0.983 10 K CA 0.117 56.545 56.287 0.235 0.000 0.893 10 K CB 1.896 34.559 32.500 0.272 0.000 1.066 10 K HN 1.074 nan 8.250 nan 0.000 0.450 11 A N 0.903 123.882 122.820 0.266 0.000 2.566 11 A HA 0.740 5.209 4.320 0.249 0.000 0.292 11 A C -1.573 176.173 177.584 0.269 0.000 1.112 11 A CA -0.839 51.374 52.037 0.294 0.000 0.707 11 A CB 1.678 20.692 19.000 0.023 0.000 1.302 11 A HN 0.663 nan 8.150 nan 0.000 0.409 12 A N 0.867 123.884 122.820 0.328 0.000 2.294 12 A HA 0.582 5.051 4.320 0.249 0.000 0.316 12 A C -0.402 177.236 177.584 0.090 0.000 1.359 12 A CA -0.289 51.815 52.037 0.111 0.000 0.956 12 A CB -0.365 18.597 19.000 -0.063 0.000 1.155 12 A HN 1.094 nan 8.150 nan 0.000 0.544 13 V N 3.384 123.255 119.914 -0.072 0.000 2.481 13 V HA 0.299 4.569 4.120 0.249 0.000 0.286 13 V C -0.079 175.838 176.094 -0.294 0.000 1.042 13 V CA -0.478 61.626 62.300 -0.326 0.000 0.928 13 V CB 1.408 32.750 31.823 -0.801 0.000 0.986 13 V HN 0.770 nan 8.190 nan 0.000 0.462 14 L N 4.288 125.344 121.223 -0.278 0.000 2.264 14 L HA 0.412 4.902 4.340 0.249 0.000 0.287 14 L C 0.046 176.767 176.870 -0.249 0.000 1.039 14 L CA 0.286 54.947 54.840 -0.298 0.000 0.829 14 L CB 0.758 42.624 42.059 -0.322 0.000 1.211 14 L HN 0.732 nan 8.230 nan 0.000 0.427 15 W N 2.525 123.773 121.300 -0.087 0.000 2.576 15 W HA 0.195 5.006 4.660 0.252 0.000 0.270 15 W C 0.772 177.261 176.519 -0.049 0.000 1.255 15 W CA -0.038 57.279 57.345 -0.046 0.000 1.314 15 W CB 0.492 29.928 29.460 -0.040 0.000 1.101 15 W HN 0.464 nan 8.180 nan 0.000 0.595 16 E N -1.014 119.259 120.200 0.123 0.000 2.412 16 E HA 0.115 4.615 4.350 0.249 0.000 0.279 16 E C -0.955 175.621 176.600 -0.039 0.000 0.984 16 E CA -0.731 55.699 56.400 0.050 0.000 0.788 16 E CB 1.703 31.434 29.700 0.052 0.000 1.277 16 E HN -0.176 nan 8.360 nan 0.000 0.455 17 E N 1.422 121.598 120.200 -0.040 0.000 2.422 17 E HA 0.020 4.520 4.350 0.249 0.000 0.260 17 E C -0.698 175.854 176.600 -0.080 0.000 1.108 17 E CA 0.375 56.733 56.400 -0.070 0.000 0.943 17 E CB 0.346 30.022 29.700 -0.040 0.000 0.961 17 E HN 0.354 nan 8.360 nan 0.000 0.443 18 K N 0.599 120.938 120.400 -0.103 0.000 3.156 18 K HA -0.245 4.225 4.320 0.249 0.000 0.266 18 K C -0.721 175.818 176.600 -0.102 0.000 0.966 18 K CA 0.562 56.794 56.287 -0.091 0.000 0.719 18 K CB -0.833 31.638 32.500 -0.050 0.000 1.333 18 K HN 0.204 nan 8.250 nan 0.000 0.468 19 K N -0.143 120.161 120.400 -0.161 0.000 2.508 19 K HA 0.458 4.928 4.320 0.249 0.000 0.260 19 K C -2.740 173.710 176.600 -0.250 0.000 0.949 19 K CA -2.193 54.007 56.287 -0.145 0.000 0.834 19 K CB 1.439 33.884 32.500 -0.092 0.000 1.365 19 K HN -0.262 nan 8.250 nan 0.000 0.437 20 P HA 0.166 nan 4.420 nan 0.000 0.272 20 P C -0.670 176.482 177.300 -0.246 0.000 1.230 20 P CA -0.153 62.833 63.100 -0.190 0.000 0.788 20 P CB 0.259 31.918 31.700 -0.068 0.000 0.949 21 F N 0.061 119.887 119.950 -0.206 0.000 2.529 21 F HA 0.107 4.785 4.527 0.251 0.000 0.365 21 F C 1.136 176.860 175.800 -0.127 0.000 1.102 21 F CA 0.834 58.709 58.000 -0.208 0.000 1.271 21 F CB 0.146 38.956 39.000 -0.316 0.000 1.120 21 F HN 0.099 nan 8.300 nan 0.000 0.579 22 S N 4.613 120.368 115.700 0.093 0.000 2.429 22 S HA 0.436 5.056 4.470 0.249 0.000 0.302 22 S C -0.246 174.395 174.600 0.069 0.000 1.115 22 S CA -0.684 57.585 58.200 0.115 0.000 1.095 22 S CB 0.644 64.022 63.200 0.297 0.000 0.987 22 S HN 0.225 nan 8.310 nan 0.000 0.474 23 I N 4.256 124.842 120.570 0.026 0.000 2.533 23 I HA 0.249 4.569 4.170 0.249 0.000 0.284 23 I C 0.615 176.783 176.117 0.084 0.000 1.109 23 I CA 0.352 61.657 61.300 0.008 0.000 1.412 23 I CB -0.106 37.860 38.000 -0.057 0.000 1.396 23 I HN 0.602 nan 8.210 nan 0.000 0.543 24 E N 5.287 125.552 120.200 0.107 0.000 2.367 24 E HA 0.357 4.857 4.350 0.249 0.000 0.273 24 E C -0.861 175.816 176.600 0.128 0.000 0.903 24 E CA -0.825 55.658 56.400 0.138 0.000 0.764 24 E CB 2.033 31.845 29.700 0.187 0.000 1.252 24 E HN 0.424 nan 8.360 nan 0.000 0.446 25 E N 1.161 121.437 120.200 0.126 0.000 2.290 25 E HA 0.279 4.778 4.350 0.249 0.000 0.277 25 E C -0.161 176.508 176.600 0.115 0.000 1.035 25 E CA -0.254 56.216 56.400 0.116 0.000 0.873 25 E CB 1.132 30.892 29.700 0.100 0.000 1.029 25 E HN 0.266 nan 8.360 nan 0.000 0.419 26 V N 0.039 120.020 119.914 0.112 0.000 3.102 26 V HA 0.487 4.757 4.120 0.249 0.000 0.312 26 V C -0.516 175.650 176.094 0.121 0.000 1.135 26 V CA -1.077 61.288 62.300 0.110 0.000 1.022 26 V CB 2.096 33.967 31.823 0.080 0.000 1.056 26 V HN 0.527 nan 8.190 nan 0.000 0.436 27 E N 1.093 121.370 120.200 0.128 0.000 2.151 27 E HA 0.578 5.078 4.350 0.249 0.000 0.275 27 E C -1.416 175.269 176.600 0.142 0.000 0.936 27 E CA -0.662 55.801 56.400 0.105 0.000 0.777 27 E CB 2.354 32.098 29.700 0.073 0.000 1.108 27 E HN 0.587 nan 8.360 nan 0.000 0.401 28 V N 2.785 122.758 119.914 0.097 0.000 2.311 28 V HA 0.297 4.566 4.120 0.249 0.000 0.275 28 V C 0.404 176.478 176.094 -0.033 0.000 1.022 28 V CA -0.757 61.581 62.300 0.062 0.000 0.830 28 V CB 0.918 32.808 31.823 0.112 0.000 1.012 28 V HN 0.775 nan 8.190 nan 0.000 0.452 29 A N 8.695 131.483 122.820 -0.053 0.000 2.520 29 A HA 0.495 4.965 4.320 0.249 0.000 0.235 29 A C -1.890 175.651 177.584 -0.072 0.000 1.065 29 A CA -0.725 51.279 52.037 -0.056 0.000 0.764 29 A CB -0.201 18.769 19.000 -0.050 0.000 1.002 29 A HN 0.634 nan 8.150 nan 0.000 0.502 30 P HA 0.227 nan 4.420 nan 0.000 0.272 30 P C -2.703 174.563 177.300 -0.057 0.000 1.223 30 P CA -1.295 61.769 63.100 -0.060 0.000 0.784 30 P CB -0.482 31.187 31.700 -0.052 0.000 0.923 31 P HA 0.125 nan 4.420 nan 0.000 0.267 31 P C 0.278 177.548 177.300 -0.049 0.000 1.205 31 P CA 0.483 63.554 63.100 -0.049 0.000 0.765 31 P CB 0.444 32.120 31.700 -0.040 0.000 0.828 32 K N 1.683 122.054 120.400 -0.048 0.000 2.760 32 K HA 0.578 5.048 4.320 0.249 0.000 0.285 32 K C 0.362 176.933 176.600 -0.049 0.000 1.016 32 K CA -0.874 55.387 56.287 -0.044 0.000 1.087 32 K CB 0.230 32.709 32.500 -0.035 0.000 1.427 32 K HN 0.426 nan 8.250 nan 0.000 0.524 33 A N 1.461 124.254 122.820 -0.044 0.000 2.567 33 A HA -0.047 4.423 4.320 0.249 0.000 0.240 33 A C -0.086 177.494 177.584 -0.007 0.000 1.053 33 A CA 0.418 52.406 52.037 -0.082 0.000 0.755 33 A CB -0.603 18.392 19.000 -0.009 0.000 0.978 33 A HN 0.864 nan 8.150 nan 0.000 0.507 34 H N -0.064 118.988 119.070 -0.030 0.000 2.820 34 H HA -0.141 4.564 4.556 0.249 0.000 0.295 34 H C 0.039 175.346 175.328 -0.036 0.000 1.187 34 H CA 1.627 57.657 56.048 -0.031 0.000 1.144 34 H CB -1.457 28.286 29.762 -0.032 0.000 1.354 34 H HN 0.898 nan 8.280 nan 0.000 0.395 35 E N -0.335 119.876 120.200 0.018 0.000 2.339 35 E HA 0.729 5.229 4.350 0.249 0.000 0.262 35 E C -0.287 176.307 176.600 -0.010 0.000 0.934 35 E CA -1.092 55.308 56.400 -0.000 0.000 0.802 35 E CB 2.855 32.541 29.700 -0.025 0.000 1.275 35 E HN -0.016 nan 8.360 nan 0.000 0.427 36 V N 1.364 121.274 119.914 -0.007 0.000 2.612 36 V HA 0.354 4.624 4.120 0.249 0.000 0.301 36 V C -0.715 175.383 176.094 0.007 0.000 1.059 36 V CA -0.772 61.528 62.300 -0.001 0.000 0.886 36 V CB 1.768 33.594 31.823 0.005 0.000 1.007 36 V HN 0.535 nan 8.190 nan 0.000 0.426 37 R N 4.399 124.907 120.500 0.014 0.000 2.312 37 R HA 0.777 5.267 4.340 0.249 0.000 0.311 37 R C -1.199 175.144 176.300 0.071 0.000 1.004 37 R CA -0.356 55.769 56.100 0.042 0.000 0.902 37 R CB 0.994 31.314 30.300 0.033 0.000 1.073 37 R HN 0.727 nan 8.270 nan 0.000 0.457 38 I N 3.512 124.131 120.570 0.082 0.000 2.465 38 I HA 0.295 4.614 4.170 0.249 0.000 0.291 38 I C -0.423 175.666 176.117 -0.046 0.000 1.014 38 I CA -0.961 60.352 61.300 0.023 0.000 1.093 38 I CB 2.108 40.095 38.000 -0.022 0.000 1.267 38 I HN 0.490 nan 8.210 nan 0.000 0.431 39 K N 5.792 126.094 120.400 -0.164 0.000 2.276 39 K HA 0.405 4.875 4.320 0.249 0.000 0.285 39 K C -0.511 175.786 176.600 -0.505 0.000 1.062 39 K CA -0.642 55.300 56.287 -0.576 0.000 0.918 39 K CB 0.934 33.138 32.500 -0.493 0.000 1.055 39 K HN 0.462 nan 8.250 nan 0.000 0.477 40 M N 4.344 123.501 119.600 -0.737 0.000 2.233 40 M HA 0.049 4.678 4.480 0.249 0.000 0.350 40 M C 0.023 175.927 176.300 -0.659 0.000 1.176 40 M CA 0.265 55.097 55.300 -0.781 0.000 1.150 40 M CB 1.519 33.329 32.600 -1.315 0.000 1.530 40 M HN 0.577 nan 8.290 nan 0.000 0.459 41 V N 2.464 122.212 119.914 -0.277 0.000 3.151 41 V HA 0.571 4.840 4.120 0.249 0.000 0.241 41 V C 0.180 176.416 176.094 0.237 0.000 1.173 41 V CA 0.730 63.018 62.300 -0.019 0.000 1.154 41 V CB 0.229 32.038 31.823 -0.022 0.000 0.898 41 V HN 0.902 nan 8.190 nan 0.000 0.473 42 A N -0.953 121.988 122.820 0.202 0.000 2.589 42 A HA 0.719 5.188 4.320 0.249 0.000 0.296 42 A C -0.754 176.979 177.584 0.250 0.000 1.062 42 A CA -0.038 52.162 52.037 0.271 0.000 0.686 42 A CB 1.999 21.071 19.000 0.120 0.000 1.282 42 A HN 0.016 nan 8.150 nan 0.000 0.404 43 T N 0.321 115.043 114.554 0.281 0.000 2.952 43 T HA 0.640 5.140 4.350 0.249 0.000 0.305 43 T C 0.179 174.989 174.700 0.182 0.000 1.064 43 T CA 0.371 62.618 62.100 0.246 0.000 1.008 43 T CB 1.169 70.277 68.868 0.400 0.000 1.078 43 T HN 1.756 nan 8.240 nan 0.000 0.459 44 G N 3.080 111.948 108.800 0.113 0.000 2.448 44 G HA2 0.608 4.717 3.960 0.249 0.000 0.285 44 G HA3 0.608 4.717 3.960 0.249 0.000 0.285 44 G C -0.357 174.592 174.900 0.080 0.000 1.176 44 G CA -0.663 44.468 45.100 0.052 0.000 0.852 44 G HN 0.845 nan 8.290 nan 0.000 0.530 45 I N 0.967 121.515 120.570 -0.037 0.000 2.297 45 I HA 0.197 4.517 4.170 0.249 0.000 0.291 45 I C 0.240 176.270 176.117 -0.145 0.000 1.033 45 I CA -0.368 60.845 61.300 -0.144 0.000 1.253 45 I CB 0.977 38.666 38.000 -0.517 0.000 1.396 45 I HN 0.360 nan 8.210 nan 0.000 0.476 46 C N 6.862 126.142 119.300 -0.032 0.000 2.397 46 C HA 0.385 4.994 4.460 0.249 0.000 0.343 46 C C 2.062 177.066 174.990 0.023 0.000 1.188 46 C CA -0.683 58.334 59.018 -0.002 0.000 1.992 46 C CB 1.534 29.287 27.740 0.022 0.000 2.358 46 C HN 0.832 nan 8.230 nan 0.000 0.518 47 R N 1.841 122.318 120.500 -0.038 0.000 2.117 47 R HA -0.095 4.395 4.340 0.249 0.000 0.243 47 R C 2.225 178.333 176.300 -0.321 0.000 1.143 47 R CA 1.870 57.875 56.100 -0.159 0.000 0.968 47 R CB -0.823 29.382 30.300 -0.158 0.000 0.863 47 R HN 0.849 nan 8.270 nan 0.000 0.444 48 S N 1.165 116.793 115.700 -0.120 0.000 2.419 48 S HA -0.125 4.494 4.470 0.249 0.000 0.235 48 S C 1.272 175.931 174.600 0.100 0.000 1.019 48 S CA 1.289 59.465 58.200 -0.040 0.000 0.982 48 S CB -0.159 63.053 63.200 0.020 0.000 0.789 48 S HN 0.333 nan 8.310 nan 0.000 0.490 49 D N 1.017 121.577 120.400 0.267 0.000 2.178 49 D HA -0.097 4.693 4.640 0.249 0.000 0.202 49 D C 1.558 178.070 176.300 0.354 0.000 0.974 49 D CA 0.983 55.187 54.000 0.339 0.000 0.841 49 D CB -0.344 40.850 40.800 0.657 0.000 0.953 49 D HN 0.343 nan 8.370 nan 0.000 0.478 50 D N -0.032 120.590 120.400 0.370 0.000 2.178 50 D HA -0.114 4.675 4.640 0.249 0.000 0.202 50 D C 1.791 178.190 176.300 0.166 0.000 0.974 50 D CA 0.924 55.115 54.000 0.318 0.000 0.841 50 D CB -0.010 40.952 40.800 0.270 0.000 0.953 50 D HN 0.368 nan 8.370 nan 0.000 0.478 51 H N -1.207 117.942 119.070 0.132 0.000 2.421 51 H HA -0.067 4.640 4.556 0.252 0.000 0.298 51 H C 2.153 177.495 175.328 0.024 0.000 1.087 51 H CA 0.780 56.870 56.048 0.070 0.000 1.330 51 H CB 0.286 30.091 29.762 0.071 0.000 1.388 51 H HN 0.033 nan 8.280 nan 0.000 0.526 52 V N 0.371 120.344 119.914 0.099 0.000 2.261 52 V HA -0.260 4.010 4.120 0.249 0.000 0.246 52 V C 2.442 178.499 176.094 -0.062 0.000 1.047 52 V CA 1.590 63.868 62.300 -0.036 0.000 1.015 52 V CB -0.469 31.210 31.823 -0.239 0.000 0.642 52 V HN 0.264 nan 8.190 nan 0.000 0.446 53 V N -0.268 119.594 119.914 -0.086 0.000 2.282 53 V HA -0.283 3.986 4.120 0.249 0.000 0.249 53 V C 2.498 178.542 176.094 -0.083 0.000 1.057 53 V CA 2.482 64.676 62.300 -0.177 0.000 1.032 53 V CB -0.767 30.919 31.823 -0.229 0.000 0.645 53 V HN 0.548 nan 8.190 nan 0.000 0.447 54 S N -0.670 115.030 115.700 -0.000 0.000 2.507 54 S HA 0.086 4.706 4.470 0.249 0.000 0.235 54 S C 1.677 176.284 174.600 0.011 0.000 0.988 54 S CA 0.916 59.130 58.200 0.024 0.000 0.944 54 S CB -0.117 63.136 63.200 0.088 0.000 0.762 54 S HN 1.013 nan 8.310 nan 0.000 0.526 55 G N 0.331 109.134 108.800 0.005 0.000 2.148 55 G HA2 -0.302 3.808 3.960 0.249 0.000 0.254 55 G HA3 -0.302 3.808 3.960 0.249 0.000 0.254 55 G C 0.799 175.704 174.900 0.009 0.000 0.981 55 G CA 0.910 46.010 45.100 0.001 0.000 0.670 55 G HN 0.473 nan 8.290 nan 0.000 0.528 56 T N -0.681 113.886 114.554 0.022 0.000 2.937 56 T HA 0.246 4.746 4.350 0.249 0.000 0.260 56 T C 1.194 175.892 174.700 -0.003 0.000 1.051 56 T CA 1.015 63.111 62.100 -0.008 0.000 1.141 56 T CB 0.031 68.882 68.868 -0.029 0.000 0.879 56 T HN 0.387 nan 8.240 nan 0.000 0.459 57 L N 3.105 124.364 121.223 0.060 0.000 2.287 57 L HA 0.461 4.951 4.340 0.249 0.000 0.280 57 L C -0.948 175.969 176.870 0.079 0.000 1.055 57 L CA -0.638 54.256 54.840 0.089 0.000 0.863 57 L CB 0.625 42.793 42.059 0.182 0.000 1.245 57 L HN -0.114 nan 8.230 nan 0.000 0.432 58 V N 4.047 123.992 119.914 0.053 0.000 2.521 58 V HA 0.277 4.547 4.120 0.249 0.000 0.286 58 V C 0.500 176.630 176.094 0.060 0.000 1.034 58 V CA 0.275 62.599 62.300 0.040 0.000 1.045 58 V CB 0.839 32.675 31.823 0.022 0.000 0.974 58 V HN 0.829 nan 8.190 nan 0.000 0.480 59 T N 6.114 120.698 114.554 0.050 0.000 2.942 59 T HA 0.490 4.990 4.350 0.249 0.000 0.327 59 T C -2.994 171.692 174.700 -0.023 0.000 1.360 59 T CA -1.192 60.943 62.100 0.057 0.000 1.055 59 T CB 2.184 71.173 68.868 0.202 0.000 1.261 59 T HN 0.439 nan 8.240 nan 0.000 0.485 60 P HA 0.431 nan 4.420 nan 0.000 0.271 60 P C -0.916 176.283 177.300 -0.168 0.000 1.216 60 P CA -0.254 62.675 63.100 -0.285 0.000 0.771 60 P CB 0.350 31.591 31.700 -0.765 0.000 0.864 61 L N 4.437 125.667 121.223 0.013 0.000 2.322 61 L HA 0.609 5.099 4.340 0.249 0.000 0.269 61 L C -2.023 175.007 176.870 0.266 0.000 1.012 61 L CA -2.358 52.559 54.840 0.128 0.000 0.815 61 L CB 1.306 43.402 42.059 0.061 0.000 1.295 61 L HN 0.253 nan 8.230 nan 0.000 0.438 62 P HA 0.330 nan 4.420 nan 0.000 0.276 62 P C -1.059 176.278 177.300 0.061 0.000 1.244 62 P CA -0.333 62.815 63.100 0.081 0.000 0.801 62 P CB 2.049 33.740 31.700 -0.015 0.000 1.006 63 V N 1.683 121.564 119.914 -0.056 0.000 3.114 63 V HA 0.474 4.743 4.120 0.249 0.000 0.308 63 V C -1.081 174.939 176.094 -0.123 0.000 1.168 63 V CA -1.145 61.145 62.300 -0.017 0.000 1.015 63 V CB 2.234 34.082 31.823 0.041 0.000 1.050 63 V HN 0.339 nan 8.190 nan 0.000 0.433 64 I N 4.822 125.306 120.570 -0.143 0.000 2.307 64 I HA 0.614 4.934 4.170 0.249 0.000 0.289 64 I C 0.711 176.808 176.117 -0.033 0.000 1.021 64 I CA -0.047 61.159 61.300 -0.156 0.000 1.224 64 I CB 1.301 39.013 38.000 -0.481 0.000 1.376 64 I HN 0.829 nan 8.210 nan 0.000 0.470 65 A N 4.866 127.682 122.820 -0.007 0.000 2.710 65 A HA 0.882 5.352 4.320 0.249 0.000 0.253 65 A C 0.552 177.785 177.584 -0.586 0.000 1.658 65 A CA 0.051 51.942 52.037 -0.243 0.000 0.851 65 A CB -0.077 18.748 19.000 -0.292 0.000 1.658 65 A HN 1.006 nan 8.150 nan 0.000 0.585 66 G N -1.629 106.585 108.800 -0.977 0.000 3.322 66 G HA2 0.196 4.305 3.960 0.249 0.000 0.686 66 G HA3 0.196 4.305 3.960 0.249 0.000 0.686 66 G C -0.254 174.550 174.900 -0.160 0.000 1.015 66 G CA 0.353 44.596 45.100 -1.427 0.000 0.826 66 G HN 2.106 nan 8.290 nan 0.000 0.538 67 H N 0.323 119.317 119.070 -0.127 0.000 3.680 67 H HA 0.313 5.022 4.556 0.254 0.000 0.260 67 H C 0.227 175.592 175.328 0.062 0.000 1.183 67 H CA 0.484 56.533 56.048 0.003 0.000 1.159 67 H CB 0.825 30.550 29.762 -0.061 0.000 1.567 67 H HN 0.639 nan 8.280 nan 0.000 0.648 68 E N 1.534 121.521 120.200 -0.356 0.000 2.092 68 E HA 0.625 5.125 4.350 0.249 0.000 0.271 68 E C -1.157 175.441 176.600 -0.004 0.000 0.919 68 E CA -0.617 55.706 56.400 -0.129 0.000 0.760 68 E CB 1.105 30.688 29.700 -0.195 0.000 1.106 68 E HN 0.485 nan 8.360 nan 0.000 0.408 69 A N 2.854 125.701 122.820 0.046 0.000 2.566 69 A HA 0.831 5.300 4.320 0.249 0.000 0.290 69 A C -1.740 175.865 177.584 0.035 0.000 1.071 69 A CA -0.169 51.901 52.037 0.054 0.000 0.658 69 A CB 1.287 20.318 19.000 0.052 0.000 1.285 69 A HN 0.707 nan 8.150 nan 0.000 0.427 70 A N -0.882 121.948 122.820 0.016 0.000 2.572 70 A HA 1.001 5.470 4.320 0.249 0.000 0.295 70 A C -0.058 177.500 177.584 -0.044 0.000 1.072 70 A CA 0.129 52.163 52.037 -0.006 0.000 0.691 70 A CB 1.388 20.385 19.000 -0.005 0.000 1.291 70 A HN 2.627 nan 8.150 nan 0.000 0.404 71 G N -0.544 108.221 108.800 -0.058 0.000 2.650 71 G HA2 0.603 4.713 3.960 0.249 0.000 0.310 71 G HA3 0.603 4.713 3.960 0.249 0.000 0.310 71 G C -1.705 173.152 174.900 -0.072 0.000 1.270 71 G CA -0.499 44.539 45.100 -0.103 0.000 0.810 71 G HN 0.797 nan 8.290 nan 0.000 0.493 72 I N 0.503 121.021 120.570 -0.087 0.000 2.545 72 I HA 0.343 4.662 4.170 0.249 0.000 0.292 72 I C -0.091 176.007 176.117 -0.033 0.000 1.040 72 I CA -1.053 60.218 61.300 -0.048 0.000 1.068 72 I CB 2.380 40.355 38.000 -0.042 0.000 1.251 72 I HN 0.157 nan 8.210 nan 0.000 0.424 73 V N 5.891 125.798 119.914 -0.010 0.000 2.493 73 V HA -0.040 4.230 4.120 0.249 0.000 0.292 73 V C 1.343 177.453 176.094 0.027 0.000 1.016 73 V CA 0.367 62.671 62.300 0.007 0.000 1.097 73 V CB 0.701 32.528 31.823 0.005 0.000 0.947 73 V HN 0.857 nan 8.190 nan 0.000 0.479 74 E N 3.475 123.710 120.200 0.059 0.000 2.140 74 E HA -0.004 4.495 4.350 0.249 0.000 0.191 74 E C 0.632 177.256 176.600 0.040 0.000 0.973 74 E CA 1.090 57.540 56.400 0.084 0.000 0.829 74 E CB 0.677 30.488 29.700 0.184 0.000 0.781 74 E HN 0.868 nan 8.360 nan 0.000 0.466 75 S N -0.433 115.282 115.700 0.025 0.000 2.595 75 S HA 0.517 5.137 4.470 0.249 0.000 0.270 75 S C -0.497 174.100 174.600 -0.005 0.000 1.145 75 S CA -0.925 57.276 58.200 0.002 0.000 0.825 75 S CB 0.835 64.028 63.200 -0.010 0.000 1.107 75 S HN 0.244 nan 8.310 nan 0.000 0.461 76 I N -0.879 119.681 120.570 -0.017 0.000 2.689 76 I HA 0.923 5.242 4.170 0.249 0.000 0.299 76 I C 0.422 176.514 176.117 -0.042 0.000 1.059 76 I CA -1.068 60.218 61.300 -0.025 0.000 1.055 76 I CB 1.593 39.579 38.000 -0.023 0.000 1.243 76 I HN 0.877 nan 8.210 nan 0.000 0.425 77 G N 3.120 111.887 108.800 -0.055 0.000 2.588 77 G HA2 0.315 4.425 3.960 0.249 0.000 0.281 77 G HA3 0.315 4.425 3.960 0.249 0.000 0.281 77 G C -0.370 174.459 174.900 -0.119 0.000 1.236 77 G CA -0.660 44.393 45.100 -0.077 0.000 0.969 77 G HN 0.812 nan 8.290 nan 0.000 0.504 78 E N -0.801 119.313 120.200 -0.143 0.000 2.436 78 E HA 0.311 4.810 4.350 0.249 0.000 0.262 78 E C 1.235 177.622 176.600 -0.355 0.000 1.063 78 E CA 0.853 57.143 56.400 -0.185 0.000 0.944 78 E CB 0.404 30.013 29.700 -0.152 0.000 0.950 78 E HN 0.954 nan 8.360 nan 0.000 0.444 79 G N 1.107 109.729 108.800 -0.296 0.000 2.184 79 G HA2 -0.299 3.811 3.960 0.249 0.000 0.264 79 G HA3 -0.299 3.811 3.960 0.249 0.000 0.264 79 G C 0.302 175.067 174.900 -0.225 0.000 0.975 79 G CA 0.195 45.070 45.100 -0.375 0.000 0.642 79 G HN 0.397 nan 8.290 nan 0.000 0.536 80 V N 1.887 121.707 119.914 -0.158 0.000 2.470 80 V HA 0.486 4.755 4.120 0.249 0.000 0.276 80 V C 1.556 177.652 176.094 0.004 0.000 1.040 80 V CA 1.222 63.512 62.300 -0.017 0.000 1.008 80 V CB 1.275 33.081 31.823 -0.029 0.000 0.990 80 V HN 0.724 nan 8.190 nan 0.000 0.477 81 T N -1.086 113.490 114.554 0.037 0.000 3.003 81 T HA -0.019 4.481 4.350 0.249 0.000 0.261 81 T C 1.260 175.972 174.700 0.019 0.000 1.003 81 T CA 0.499 62.614 62.100 0.024 0.000 0.917 81 T CB 0.190 69.077 68.868 0.032 0.000 1.084 81 T HN 0.686 nan 8.240 nan 0.000 0.522 82 T N 0.461 115.028 114.554 0.022 0.000 3.044 82 T HA 0.458 4.958 4.350 0.249 0.000 0.250 82 T C 0.551 175.258 174.700 0.011 0.000 1.081 82 T CA 0.358 62.467 62.100 0.016 0.000 1.040 82 T CB -0.172 68.706 68.868 0.017 0.000 0.962 82 T HN 0.633 nan 8.240 nan 0.000 0.506 83 V N -2.098 117.821 119.914 0.009 0.000 3.188 83 V HA 0.816 5.086 4.120 0.249 0.000 0.305 83 V C -1.563 174.532 176.094 0.002 0.000 1.232 83 V CA -1.694 60.610 62.300 0.006 0.000 1.043 83 V CB 2.262 34.088 31.823 0.005 0.000 1.068 83 V HN 0.197 nan 8.190 nan 0.000 0.439 84 R N 1.166 121.667 120.500 0.001 0.000 2.771 84 R HA 0.651 5.140 4.340 0.249 0.000 0.274 84 R C -3.005 173.295 176.300 0.001 0.000 0.987 84 R CA -2.080 54.020 56.100 -0.000 0.000 0.908 84 R CB 2.558 32.858 30.300 -0.001 0.000 1.213 84 R HN 0.523 nan 8.270 nan 0.000 0.468 85 P HA -0.041 nan 4.420 nan 0.000 0.264 85 P C 0.505 177.808 177.300 0.005 0.000 1.183 85 P CA 1.296 64.399 63.100 0.005 0.000 0.763 85 P CB 0.580 32.282 31.700 0.004 0.000 0.807 86 G N 2.175 110.979 108.800 0.006 0.000 2.284 86 G HA2 -0.189 3.921 3.960 0.249 0.000 0.230 86 G HA3 -0.189 3.921 3.960 0.249 0.000 0.230 86 G C 0.004 174.904 174.900 0.000 0.000 1.021 86 G CA -0.307 44.796 45.100 0.004 0.000 0.619 86 G HN 0.504 nan 8.290 nan 0.000 0.510 87 D N 1.884 122.285 120.400 0.000 0.000 2.414 87 D HA 0.385 5.175 4.640 0.249 0.000 0.242 87 D C 0.735 177.033 176.300 -0.004 0.000 1.129 87 D CA 0.339 54.338 54.000 -0.001 0.000 0.885 87 D CB 0.680 41.481 40.800 0.001 0.000 1.198 87 D HN 0.382 nan 8.370 nan 0.000 0.437 88 K N 0.781 121.179 120.400 -0.003 0.000 2.249 88 K HA 0.385 4.855 4.320 0.249 0.000 0.280 88 K C -0.113 176.485 176.600 -0.004 0.000 1.033 88 K CA -0.568 55.715 56.287 -0.007 0.000 0.946 88 K CB 1.125 33.623 32.500 -0.002 0.000 1.005 88 K HN 0.258 nan 8.250 nan 0.000 0.469 89 V N -0.037 119.872 119.914 -0.008 0.000 3.130 89 V HA 0.630 4.900 4.120 0.249 0.000 0.310 89 V C -0.675 175.420 176.094 0.000 0.000 1.158 89 V CA -1.155 61.144 62.300 -0.002 0.000 1.029 89 V CB 1.846 33.667 31.823 -0.004 0.000 1.057 89 V HN 0.629 nan 8.190 nan 0.000 0.436 90 I N 2.019 122.596 120.570 0.011 0.000 2.447 90 I HA 0.512 4.832 4.170 0.249 0.000 0.287 90 I C -2.694 173.434 176.117 0.018 0.000 1.023 90 I CA -2.106 59.207 61.300 0.023 0.000 1.083 90 I CB 2.877 40.905 38.000 0.047 0.000 1.245 90 I HN 0.480 nan 8.210 nan 0.000 0.434 91 P HA 0.193 nan 4.420 nan 0.000 0.268 91 P C -1.086 176.210 177.300 -0.007 0.000 1.205 91 P CA -0.042 63.068 63.100 0.017 0.000 0.771 91 P CB 0.485 32.213 31.700 0.046 0.000 0.858 92 L N 3.965 125.145 121.223 -0.072 0.000 2.295 92 L HA 0.371 4.861 4.340 0.249 0.000 0.281 92 L C 1.236 177.961 176.870 -0.243 0.000 1.018 92 L CA -0.589 54.107 54.840 -0.240 0.000 0.841 92 L CB 0.558 42.463 42.059 -0.256 0.000 1.218 92 L HN 0.435 nan 8.230 nan 0.000 0.424 93 F N 0.092 119.909 119.950 -0.222 0.000 2.407 93 F HA 0.062 4.732 4.527 0.239 0.000 0.299 93 F C 0.830 176.523 175.800 -0.179 0.000 1.097 93 F CA 0.059 57.957 58.000 -0.170 0.000 1.422 93 F CB -0.358 38.578 39.000 -0.106 0.000 1.067 93 F HN 0.254 nan 8.300 nan 0.000 0.539 94 T N 4.265 118.209 114.554 -1.016 0.000 2.801 94 T HA 0.358 4.858 4.350 0.249 0.000 0.306 94 T C -2.476 171.984 174.700 -0.400 0.000 1.020 94 T CA -1.470 60.271 62.100 -0.599 0.000 0.948 94 T CB 1.285 69.745 68.868 -0.680 0.000 0.962 94 T HN -0.106 nan 8.240 nan 0.000 0.465 95 P HA 0.200 nan 4.420 nan 0.000 0.273 95 P C -0.516 176.708 177.300 -0.128 0.000 1.250 95 P CA -0.520 62.478 63.100 -0.169 0.000 0.793 95 P CB 0.578 32.196 31.700 -0.136 0.000 1.011 96 Q N 0.295 120.042 119.800 -0.088 0.000 2.891 96 Q HA 0.209 4.699 4.340 0.249 0.000 0.242 96 Q C 0.503 176.474 176.000 -0.048 0.000 0.959 96 Q CA -0.365 55.408 55.803 -0.050 0.000 0.707 96 Q CB 0.162 28.890 28.738 -0.018 0.000 1.283 96 Q HN 0.675 nan 8.270 nan 0.000 0.480 97 C N 0.550 119.815 119.300 -0.059 0.000 2.446 97 C HA 0.348 4.958 4.460 0.249 0.000 0.279 97 C C 1.638 176.601 174.990 -0.045 0.000 1.366 97 C CA 0.960 59.942 59.018 -0.061 0.000 1.763 97 C CB -0.892 26.803 27.740 -0.075 0.000 1.929 97 C HN 1.026 nan 8.230 nan 0.000 0.509 98 G N 0.717 109.499 108.800 -0.030 0.000 2.205 98 G HA2 -0.289 3.821 3.960 0.249 0.000 0.261 98 G HA3 -0.289 3.821 3.960 0.249 0.000 0.261 98 G C 0.864 175.754 174.900 -0.018 0.000 0.980 98 G CA 0.794 45.884 45.100 -0.016 0.000 0.632 98 G HN 0.635 nan 8.290 nan 0.000 0.533 99 K N -0.470 119.913 120.400 -0.029 0.000 2.425 99 K HA 0.280 4.750 4.320 0.249 0.000 0.201 99 K C 1.646 178.231 176.600 -0.024 0.000 1.128 99 K CA 0.437 56.708 56.287 -0.027 0.000 1.000 99 K CB 0.598 33.075 32.500 -0.038 0.000 0.961 99 K HN 0.683 nan 8.250 nan 0.000 0.555 100 C N 0.285 119.567 119.300 -0.030 0.000 2.563 100 C HA 0.339 4.949 4.460 0.249 0.000 0.358 100 C C 1.818 176.803 174.990 -0.007 0.000 1.336 100 C CA -0.897 58.103 59.018 -0.030 0.000 2.454 100 C CB 0.878 28.586 27.740 -0.054 0.000 2.448 100 C HN 0.381 nan 8.230 nan 0.000 0.670 101 R N 0.399 120.898 120.500 -0.003 0.000 2.134 101 R HA -0.144 4.346 4.340 0.249 0.000 0.248 101 R C 2.030 178.362 176.300 0.053 0.000 1.143 101 R CA 2.210 58.325 56.100 0.026 0.000 0.957 101 R CB -0.813 29.498 30.300 0.019 0.000 0.867 101 R HN 0.796 nan 8.270 nan 0.000 0.441 102 V N 0.159 120.086 119.914 0.022 0.000 2.307 102 V HA -0.271 3.999 4.120 0.249 0.000 0.245 102 V C 2.529 178.663 176.094 0.065 0.000 1.045 102 V CA 1.658 63.979 62.300 0.034 0.000 1.024 102 V CB -0.602 31.215 31.823 -0.009 0.000 0.651 102 V HN 0.452 nan 8.190 nan 0.000 0.449 103 C N -0.074 119.244 119.300 0.031 0.000 2.411 103 C HA -0.149 4.460 4.460 0.249 0.000 0.279 103 C C 2.685 177.708 174.990 0.055 0.000 1.288 103 C CA 1.020 60.060 59.018 0.036 0.000 1.764 103 C CB -1.109 26.634 27.740 0.005 0.000 1.974 103 C HN 0.528 nan 8.230 nan 0.000 0.498 104 K N -0.829 119.605 120.400 0.056 0.000 2.365 104 K HA -0.018 4.452 4.320 0.249 0.000 0.197 104 K C 0.878 177.516 176.600 0.064 0.000 1.042 104 K CA 0.196 56.511 56.287 0.047 0.000 0.987 104 K CB -0.109 32.408 32.500 0.029 0.000 0.779 104 K HN 0.582 nan 8.250 nan 0.000 0.484 105 H N 1.147 120.226 119.070 0.014 0.000 2.646 105 H HA 0.054 4.759 4.556 0.249 0.000 0.325 105 H C -1.983 173.360 175.328 0.026 0.000 1.075 105 H CA -1.932 54.127 56.048 0.019 0.000 1.421 105 H CB 1.570 31.344 29.762 0.021 0.000 1.461 105 H HN -0.106 nan 8.280 nan 0.000 0.525 106 P HA -0.101 nan 4.420 nan 0.000 0.222 106 P C 0.596 177.999 177.300 0.171 0.000 1.147 106 P CA 1.084 64.203 63.100 0.030 0.000 0.790 106 P CB 0.552 32.214 31.700 -0.064 0.000 0.780 107 E N -1.106 119.362 120.200 0.446 0.000 2.489 107 E HA 0.198 4.698 4.350 0.249 0.000 0.204 107 E C 1.200 177.893 176.600 0.154 0.000 1.006 107 E CA 0.127 56.698 56.400 0.285 0.000 0.936 107 E CB 0.252 30.119 29.700 0.277 0.000 1.002 107 E HN 0.130 nan 8.360 nan 0.000 0.488 108 G N 1.951 110.850 108.800 0.165 0.000 2.425 108 G HA2 0.284 4.394 3.960 0.249 0.000 0.302 108 G HA3 0.284 4.394 3.960 0.249 0.000 0.302 108 G C 0.508 175.466 174.900 0.098 0.000 1.159 108 G CA -0.327 44.801 45.100 0.047 0.000 0.865 108 G HN 0.108 nan 8.290 nan 0.000 0.515 109 N N -0.134 118.633 118.700 0.112 0.000 2.008 109 N HA 0.003 4.892 4.740 0.249 0.000 0.228 109 N C -0.073 175.541 175.510 0.173 0.000 1.375 109 N CA -0.373 52.760 53.050 0.138 0.000 0.856 109 N CB 0.223 38.809 38.487 0.164 0.000 1.096 109 N HN 0.295 nan 8.380 nan 0.000 0.489 110 F N 3.781 123.727 119.950 -0.007 0.000 2.678 110 F HA 0.298 4.974 4.527 0.250 0.000 0.358 110 F C 0.637 176.418 175.800 -0.031 0.000 1.256 110 F CA -1.581 56.406 58.000 -0.022 0.000 1.278 110 F CB -1.002 37.987 39.000 -0.019 0.000 1.681 110 F HN 0.150 nan 8.300 nan 0.000 0.661 111 C N 5.367 124.571 119.300 -0.159 0.000 2.465 111 C HA -0.028 4.581 4.460 0.249 0.000 0.402 111 C C 1.985 176.754 174.990 -0.368 0.000 1.448 111 C CA -0.333 58.562 59.018 -0.205 0.000 1.589 111 C CB -0.877 26.778 27.740 -0.142 0.000 2.535 111 C HN 0.837 nan 8.230 nan 0.000 0.600 112 L N 4.592 125.654 121.223 -0.268 0.000 2.549 112 L HA -0.023 4.466 4.340 0.249 0.000 0.229 112 L C 2.066 178.799 176.870 -0.227 0.000 1.158 112 L CA 0.923 55.601 54.840 -0.271 0.000 0.842 112 L CB -0.504 41.458 42.059 -0.162 0.000 0.952 112 L HN 0.695 nan 8.230 nan 0.000 0.452 113 K N 0.938 121.218 120.400 -0.200 0.000 2.476 113 K HA 0.060 4.529 4.320 0.249 0.000 0.196 113 K C 0.166 176.663 176.600 -0.171 0.000 1.025 113 K CA -0.091 56.103 56.287 -0.155 0.000 1.138 113 K CB -0.660 31.767 32.500 -0.122 0.000 0.860 113 K HN 0.466 nan 8.250 nan 0.000 0.515 114 N N 0.297 118.845 118.700 -0.254 0.000 2.482 114 N HA -0.054 4.836 4.740 0.249 0.000 0.260 114 N C -0.011 175.419 175.510 -0.132 0.000 1.236 114 N CA -0.117 52.801 53.050 -0.221 0.000 0.938 114 N CB 0.820 39.081 38.487 -0.376 0.000 1.128 114 N HN -0.219 nan 8.380 nan 0.000 0.448 115 D N 0.585 120.943 120.400 -0.070 0.000 2.491 115 D HA 0.098 4.888 4.640 0.249 0.000 0.228 115 D C 0.439 176.735 176.300 -0.006 0.000 1.183 115 D CA -0.235 53.742 54.000 -0.039 0.000 0.827 115 D CB -0.034 40.743 40.800 -0.037 0.000 0.989 115 D HN 0.527 nan 8.370 nan 0.000 0.494 116 L N -0.582 120.673 121.223 0.053 0.000 2.269 116 L HA 0.212 4.702 4.340 0.249 0.000 0.200 116 L C 1.968 178.927 176.870 0.148 0.000 1.069 116 L CA 1.236 56.153 54.840 0.128 0.000 0.804 116 L CB -0.697 41.532 42.059 0.284 0.000 0.987 116 L HN -0.091 nan 8.230 nan 0.000 0.468 117 S N 0.082 115.897 115.700 0.193 0.000 2.359 117 S HA -0.023 4.597 4.470 0.249 0.000 0.224 117 S C 0.907 175.552 174.600 0.075 0.000 1.035 117 S CA 1.361 59.655 58.200 0.156 0.000 1.018 117 S CB -0.194 63.095 63.200 0.149 0.000 0.876 117 S HN 0.319 nan 8.310 nan 0.000 0.448 118 M N 1.317 120.943 119.600 0.043 0.000 2.126 118 M HA 0.356 4.985 4.480 0.249 0.000 0.217 118 M C -3.135 173.176 176.300 0.018 0.000 0.873 118 M CA -2.110 53.205 55.300 0.025 0.000 0.707 118 M CB 0.653 33.261 32.600 0.012 0.000 1.515 118 M HN -0.158 nan 8.290 nan 0.000 0.369 119 P HA 0.135 nan 4.420 nan 0.000 0.263 119 P C 0.558 177.865 177.300 0.011 0.000 1.195 119 P CA 0.280 63.396 63.100 0.027 0.000 0.762 119 P CB 0.891 32.622 31.700 0.053 0.000 0.799 120 R N 3.082 123.592 120.500 0.016 0.000 2.279 120 R HA 0.164 4.654 4.340 0.249 0.000 0.195 120 R C 1.144 177.472 176.300 0.046 0.000 0.905 120 R CA 0.781 56.893 56.100 0.020 0.000 1.044 120 R CB -0.102 30.214 30.300 0.027 0.000 1.056 120 R HN 0.699 nan 8.270 nan 0.000 0.535 121 G N 1.607 110.460 108.800 0.090 0.000 2.221 121 G HA2 -0.306 3.804 3.960 0.249 0.000 0.265 121 G HA3 -0.306 3.804 3.960 0.249 0.000 0.265 121 G C 0.031 175.152 174.900 0.370 0.000 1.041 121 G CA 0.853 46.080 45.100 0.212 0.000 0.807 121 G HN 0.580 nan 8.290 nan 0.000 0.502 122 T N -3.906 110.766 114.554 0.196 0.000 2.693 122 T HA 0.808 5.308 4.350 0.249 0.000 0.278 122 T C 0.649 175.238 174.700 -0.185 0.000 0.994 122 T CA -1.057 61.089 62.100 0.076 0.000 1.033 122 T CB 1.437 70.344 68.868 0.065 0.000 1.342 122 T HN 0.120 nan 8.240 nan 0.000 0.538 123 M N 1.318 120.705 119.600 -0.356 0.000 2.163 123 M HA 0.268 4.898 4.480 0.249 0.000 0.305 123 M C 1.648 177.860 176.300 -0.146 0.000 1.166 123 M CA -0.393 54.716 55.300 -0.319 0.000 1.132 123 M CB 0.441 32.855 32.600 -0.310 0.000 1.413 123 M HN 0.704 nan 8.290 nan 0.000 0.478 124 Q N 1.182 120.914 119.800 -0.114 0.000 2.248 124 Q HA -0.186 4.303 4.340 0.249 0.000 0.208 124 Q C 0.900 176.863 176.000 -0.061 0.000 0.984 124 Q CA 1.710 57.467 55.803 -0.077 0.000 0.875 124 Q CB -0.451 28.245 28.738 -0.071 0.000 0.910 124 Q HN 0.723 nan 8.270 nan 0.000 0.433 125 D N -1.462 118.900 120.400 -0.063 0.000 2.324 125 D HA 0.057 4.847 4.640 0.249 0.000 0.235 125 D C 1.004 177.285 176.300 -0.032 0.000 1.095 125 D CA 0.725 54.699 54.000 -0.042 0.000 0.871 125 D CB -0.268 40.510 40.800 -0.036 0.000 0.906 125 D HN 0.246 nan 8.370 nan 0.000 0.522 126 G N -0.187 108.593 108.800 -0.033 0.000 2.162 126 G HA2 -0.263 3.846 3.960 0.249 0.000 0.260 126 G HA3 -0.263 3.846 3.960 0.249 0.000 0.260 126 G C 0.447 175.351 174.900 0.005 0.000 0.976 126 G CA 0.799 45.896 45.100 -0.005 0.000 0.655 126 G HN 0.871 nan 8.290 nan 0.000 0.533 127 T N -2.633 111.906 114.554 -0.024 0.000 2.927 127 T HA 0.785 5.285 4.350 0.249 0.000 0.286 127 T C -0.069 174.614 174.700 -0.028 0.000 1.040 127 T CA 0.326 62.420 62.100 -0.010 0.000 1.010 127 T CB 2.225 71.084 68.868 -0.015 0.000 1.177 127 T HN 1.248 nan 8.240 nan 0.000 0.546 128 S N -0.842 114.882 115.700 0.039 0.000 2.532 128 S HA 0.497 5.117 4.470 0.249 0.000 0.301 128 S C 0.436 175.106 174.600 0.116 0.000 1.083 128 S CA -0.953 57.346 58.200 0.165 0.000 1.025 128 S CB 1.179 64.531 63.200 0.252 0.000 1.056 128 S HN 0.652 nan 8.310 nan 0.000 0.494 129 R N 1.785 122.390 120.500 0.176 0.000 2.362 129 R HA 0.252 4.742 4.340 0.249 0.000 0.227 129 R C -1.002 175.182 176.300 -0.193 0.000 0.905 129 R CA 0.189 56.227 56.100 -0.103 0.000 1.067 129 R CB -0.387 29.775 30.300 -0.229 0.000 1.078 129 R HN 0.516 nan 8.270 nan 0.000 0.516 130 F N 0.655 120.648 119.950 0.072 0.000 2.469 130 F HA 0.354 5.030 4.527 0.248 0.000 0.332 130 F C 0.694 176.488 175.800 -0.011 0.000 1.103 130 F CA -0.852 57.136 58.000 -0.021 0.000 0.979 130 F CB 1.872 40.792 39.000 -0.133 0.000 1.137 130 F HN -0.194 nan 8.300 nan 0.000 0.463 131 T N -0.938 113.746 114.554 0.217 0.000 2.909 131 T HA 0.544 5.044 4.350 0.249 0.000 0.299 131 T C -1.404 173.372 174.700 0.127 0.000 1.073 131 T CA -0.883 61.299 62.100 0.137 0.000 0.999 131 T CB 1.443 70.373 68.868 0.103 0.000 1.098 131 T HN 0.764 nan 8.240 nan 0.000 0.477 132 C N 4.541 123.924 119.300 0.138 0.000 2.344 132 C HA 0.658 5.268 4.460 0.249 0.000 0.326 132 C C 0.595 175.705 174.990 0.200 0.000 1.201 132 C CA -0.443 58.684 59.018 0.182 0.000 1.410 132 C CB -0.778 27.108 27.740 0.244 0.000 2.070 132 C HN 1.057 nan 8.230 nan 0.000 0.445 133 R N 4.352 124.938 120.500 0.144 0.000 3.333 133 R HA -0.187 4.303 4.340 0.249 0.000 0.256 133 R C 1.145 177.500 176.300 0.092 0.000 1.010 133 R CA 1.066 57.229 56.100 0.106 0.000 0.680 133 R CB -2.263 28.096 30.300 0.098 0.000 1.102 133 R HN 2.062 nan 8.270 nan 0.000 0.440 134 G N -0.483 108.369 108.800 0.086 0.000 2.284 134 G HA2 -0.424 3.685 3.960 0.249 0.000 0.261 134 G HA3 -0.424 3.685 3.960 0.249 0.000 0.261 134 G C 0.185 175.133 174.900 0.080 0.000 0.997 134 G CA 0.939 46.081 45.100 0.071 0.000 0.621 134 G HN 0.497 nan 8.290 nan 0.000 0.534 135 K N 1.692 122.159 120.400 0.112 0.000 2.234 135 K HA 0.504 4.973 4.320 0.249 0.000 0.282 135 K C -2.452 174.215 176.600 0.112 0.000 1.039 135 K CA -2.099 54.262 56.287 0.123 0.000 0.928 135 K CB 1.121 33.731 32.500 0.185 0.000 1.039 135 K HN 0.011 nan 8.250 nan 0.000 0.470 136 P HA 0.006 nan 4.420 nan 0.000 0.267 136 P C -0.832 176.457 177.300 -0.019 0.000 1.205 136 P CA 0.031 63.146 63.100 0.024 0.000 0.765 136 P CB 0.436 32.121 31.700 -0.025 0.000 0.828 137 I N 3.147 123.712 120.570 -0.009 0.000 2.474 137 I HA 0.286 4.606 4.170 0.249 0.000 0.294 137 I C 0.986 177.092 176.117 -0.020 0.000 1.005 137 I CA -0.704 60.555 61.300 -0.069 0.000 1.113 137 I CB 0.810 38.726 38.000 -0.141 0.000 1.289 137 I HN 0.387 nan 8.210 nan 0.000 0.436 138 H N 4.259 123.385 119.070 0.094 0.000 2.603 138 H HA 0.301 5.006 4.556 0.249 0.000 0.370 138 H C -0.046 175.407 175.328 0.209 0.000 1.225 138 H CA 0.110 56.274 56.048 0.193 0.000 1.410 138 H CB 0.988 30.845 29.762 0.159 0.000 1.495 138 H HN 0.473 nan 8.280 nan 0.000 0.602 139 H N 0.189 119.505 119.070 0.410 0.000 2.523 139 H HA 0.160 4.865 4.556 0.249 0.000 0.345 139 H C -0.755 174.788 175.328 0.359 0.000 1.261 139 H CA -0.310 55.972 56.048 0.389 0.000 1.343 139 H CB 1.477 31.412 29.762 0.289 0.000 1.650 139 H HN 0.325 nan 8.280 nan 0.000 0.591 140 F N 1.316 121.413 119.950 0.245 0.000 2.562 140 F HA 0.193 4.866 4.527 0.244 0.000 0.319 140 F C -0.043 175.831 175.800 0.123 0.000 1.154 140 F CA -0.760 57.319 58.000 0.132 0.000 0.931 140 F CB 0.298 39.333 39.000 0.058 0.000 1.198 140 F HN 0.553 nan 8.300 nan 0.000 0.444 141 L N 5.975 126.930 121.223 -0.446 0.000 3.976 141 L HA -0.287 4.203 4.340 0.249 0.000 0.418 141 L C 1.180 177.989 176.870 -0.101 0.000 1.177 141 L CA 0.957 55.560 54.840 -0.395 0.000 0.968 141 L CB -1.938 39.710 42.059 -0.685 0.000 1.933 141 L HN 1.272 nan 8.230 nan 0.000 0.976 142 G N -0.927 107.876 108.800 0.005 0.000 2.168 142 G HA2 -0.393 3.717 3.960 0.249 0.000 0.257 142 G HA3 -0.393 3.717 3.960 0.249 0.000 0.257 142 G C 0.692 175.654 174.900 0.103 0.000 0.997 142 G CA 1.475 46.603 45.100 0.048 0.000 0.708 142 G HN 0.691 nan 8.290 nan 0.000 0.520 143 T N -4.834 109.808 114.554 0.146 0.000 3.272 143 T HA 0.477 4.977 4.350 0.249 0.000 0.247 143 T C 1.134 175.970 174.700 0.226 0.000 0.990 143 T CA 1.121 63.318 62.100 0.162 0.000 1.213 143 T CB 0.246 69.197 68.868 0.139 0.000 1.124 143 T HN 1.361 nan 8.240 nan 0.000 0.401 144 S N 1.921 117.766 115.700 0.241 0.000 3.578 144 S HA -0.121 4.499 4.470 0.249 0.000 0.449 144 S C 0.809 175.472 174.600 0.106 0.000 0.853 144 S CA 0.674 58.992 58.200 0.197 0.000 1.348 144 S CB -1.739 61.639 63.200 0.297 0.000 0.907 144 S HN 1.097 nan 8.310 nan 0.000 0.627 145 T N -2.387 112.168 114.554 0.002 0.000 3.086 145 T HA 0.272 4.772 4.350 0.249 0.000 0.250 145 T C 0.404 175.211 174.700 0.178 0.000 1.074 145 T CA -0.045 62.073 62.100 0.029 0.000 0.988 145 T CB -0.171 68.709 68.868 0.020 0.000 0.988 145 T HN 0.341 nan 8.240 nan 0.000 0.530 146 F N 2.916 122.929 119.950 0.106 0.000 2.833 146 F HA 0.650 5.322 4.527 0.242 0.000 0.327 146 F C 0.801 176.677 175.800 0.126 0.000 1.184 146 F CA -1.559 56.560 58.000 0.199 0.000 1.328 146 F CB -0.995 38.092 39.000 0.146 0.000 1.440 146 F HN 0.187 nan 8.300 nan 0.000 0.569 147 S N -0.690 115.048 115.700 0.063 0.000 2.541 147 S HA 0.302 4.921 4.470 0.249 0.000 0.271 147 S C 0.652 175.050 174.600 -0.336 0.000 1.133 147 S CA -0.509 57.648 58.200 -0.072 0.000 0.876 147 S CB 1.466 64.650 63.200 -0.027 0.000 1.105 147 S HN 0.359 nan 8.310 nan 0.000 0.470 148 Q N 0.908 120.557 119.800 -0.252 0.000 2.226 148 Q HA 0.011 4.500 4.340 0.249 0.000 0.204 148 Q C -0.694 174.937 176.000 -0.615 0.000 0.975 148 Q CA 1.374 56.893 55.803 -0.474 0.000 0.866 148 Q CB 0.037 28.719 28.738 -0.093 0.000 0.915 148 Q HN 0.648 nan 8.270 nan 0.000 0.440 149 Y N -1.629 118.591 120.300 -0.135 0.000 2.504 149 Y HA 0.414 5.115 4.550 0.252 0.000 0.344 149 Y C -0.176 175.774 175.900 0.084 0.000 1.023 149 Y CA -0.750 57.318 58.100 -0.053 0.000 1.020 149 Y CB 2.545 41.004 38.460 -0.001 0.000 1.282 149 Y HN -0.317 nan 8.280 nan 0.000 0.454 150 T N 1.398 116.085 114.554 0.222 0.000 2.883 150 T HA 0.790 5.290 4.350 0.249 0.000 0.296 150 T C -1.989 172.777 174.700 0.111 0.000 1.117 150 T CA -0.550 61.708 62.100 0.263 0.000 1.006 150 T CB 1.259 70.283 68.868 0.261 0.000 1.191 150 T HN 0.339 nan 8.240 nan 0.000 0.508 151 V N 3.366 123.292 119.914 0.020 0.000 2.531 151 V HA 0.753 5.023 4.120 0.249 0.000 0.301 151 V C -0.076 176.039 176.094 0.037 0.000 1.034 151 V CA -0.637 61.658 62.300 -0.007 0.000 0.865 151 V CB 1.316 33.085 31.823 -0.090 0.000 0.995 151 V HN 0.875 nan 8.190 nan 0.000 0.424 152 V N 0.488 120.415 119.914 0.022 0.000 3.001 152 V HA 0.695 4.965 4.120 0.249 0.000 0.314 152 V C -0.481 175.605 176.094 -0.013 0.000 1.099 152 V CA -0.859 61.452 62.300 0.018 0.000 0.989 152 V CB 2.251 34.095 31.823 0.034 0.000 1.040 152 V HN 0.717 nan 8.190 nan 0.000 0.434 153 D N 1.428 121.811 120.400 -0.028 0.000 2.362 153 D HA 0.110 4.899 4.640 0.249 0.000 0.242 153 D C 0.897 177.191 176.300 -0.010 0.000 1.132 153 D CA 0.384 54.370 54.000 -0.024 0.000 0.907 153 D CB 2.032 42.806 40.800 -0.043 0.000 1.195 153 D HN 0.943 nan 8.370 nan 0.000 0.429 154 E N 1.342 121.549 120.200 0.012 0.000 2.130 154 E HA -0.208 4.292 4.350 0.249 0.000 0.196 154 E C 1.969 178.563 176.600 -0.009 0.000 0.998 154 E CA 1.056 57.465 56.400 0.016 0.000 0.806 154 E CB -0.072 29.662 29.700 0.058 0.000 0.738 154 E HN 0.615 nan 8.360 nan 0.000 0.459 155 I N -1.869 118.683 120.570 -0.029 0.000 3.083 155 I HA -0.025 4.294 4.170 0.249 0.000 0.273 155 I C 1.097 177.179 176.117 -0.058 0.000 1.297 155 I CA 0.763 62.035 61.300 -0.046 0.000 1.452 155 I CB 0.276 38.237 38.000 -0.064 0.000 1.078 155 I HN -0.130 nan 8.210 nan 0.000 0.484 156 S N 0.631 116.300 115.700 -0.050 0.000 2.562 156 S HA 0.452 5.072 4.470 0.249 0.000 0.246 156 S C -0.127 174.447 174.600 -0.042 0.000 1.056 156 S CA -0.312 57.851 58.200 -0.062 0.000 1.042 156 S CB 0.466 63.635 63.200 -0.050 0.000 0.822 156 S HN 0.304 nan 8.310 nan 0.000 0.465 157 V N 0.980 120.875 119.914 -0.031 0.000 2.932 157 V HA 0.877 5.146 4.120 0.249 0.000 0.307 157 V C -1.703 174.384 176.094 -0.011 0.000 1.147 157 V CA -0.582 61.708 62.300 -0.016 0.000 0.951 157 V CB 1.979 33.800 31.823 -0.004 0.000 1.031 157 V HN 0.261 nan 8.190 nan 0.000 0.426 158 A N 5.114 127.933 122.820 -0.002 0.000 2.414 158 A HA 0.750 5.219 4.320 0.249 0.000 0.306 158 A C -0.767 176.824 177.584 0.011 0.000 1.054 158 A CA -0.789 51.252 52.037 0.007 0.000 0.724 158 A CB 1.657 20.667 19.000 0.016 0.000 1.267 158 A HN 0.889 nan 8.150 nan 0.000 0.418 159 K N 2.416 122.822 120.400 0.011 0.000 2.298 159 K HA 0.519 4.988 4.320 0.249 0.000 0.280 159 K C -0.341 176.267 176.600 0.013 0.000 1.032 159 K CA -0.140 56.153 56.287 0.010 0.000 0.958 159 K CB 0.238 32.743 32.500 0.009 0.000 0.978 159 K HN 0.704 nan 8.250 nan 0.000 0.472 160 I N -0.766 119.812 120.570 0.012 0.000 3.170 160 I HA 0.357 4.677 4.170 0.249 0.000 0.312 160 I C -0.300 175.825 176.117 0.013 0.000 1.085 160 I CA -1.207 60.102 61.300 0.015 0.000 0.999 160 I CB 1.403 39.413 38.000 0.018 0.000 1.233 160 I HN 0.498 nan 8.210 nan 0.000 0.467 161 D N 2.093 122.503 120.400 0.017 0.000 2.581 161 D HA 0.013 4.803 4.640 0.249 0.000 0.238 161 D C 1.160 177.468 176.300 0.012 0.000 1.145 161 D CA 0.726 54.734 54.000 0.014 0.000 0.866 161 D CB 1.584 42.395 40.800 0.018 0.000 1.151 161 D HN 0.723 nan 8.370 nan 0.000 0.500 162 A N 4.103 126.927 122.820 0.007 0.000 2.076 162 A HA -0.088 4.382 4.320 0.249 0.000 0.220 162 A C 1.934 179.522 177.584 0.006 0.000 1.160 162 A CA 1.765 53.805 52.037 0.005 0.000 0.653 162 A CB -0.184 18.817 19.000 0.002 0.000 0.801 162 A HN 0.634 nan 8.150 nan 0.000 0.455 163 A N -0.149 122.675 122.820 0.006 0.000 2.251 163 A HA 0.388 4.858 4.320 0.249 0.000 0.209 163 A C 1.048 178.646 177.584 0.023 0.000 1.187 163 A CA 0.402 52.443 52.037 0.007 0.000 0.823 163 A CB -0.426 18.572 19.000 -0.004 0.000 0.846 163 A HN 0.383 nan 8.150 nan 0.000 0.486 164 S N 2.317 118.038 115.700 0.035 0.000 2.562 164 S HA 0.344 4.964 4.470 0.249 0.000 0.281 164 S C -2.624 172.009 174.600 0.055 0.000 1.333 164 S CA -0.814 57.425 58.200 0.066 0.000 1.052 164 S CB 0.182 63.414 63.200 0.053 0.000 0.884 164 S HN 0.340 nan 8.310 nan 0.000 0.506 165 P HA 0.233 nan 4.420 nan 0.000 0.277 165 P C 0.352 177.657 177.300 0.009 0.000 1.354 165 P CA -0.330 62.804 63.100 0.056 0.000 0.891 165 P CB 0.265 32.026 31.700 0.102 0.000 1.058 166 L N 2.144 123.369 121.223 0.003 0.000 2.201 166 L HA -0.130 4.360 4.340 0.249 0.000 0.212 166 L C 1.954 178.817 176.870 -0.012 0.000 1.105 166 L CA 1.392 56.225 54.840 -0.011 0.000 0.775 166 L CB -0.786 41.272 42.059 -0.003 0.000 0.913 166 L HN 0.311 nan 8.230 nan 0.000 0.440 167 E N 0.250 120.451 120.200 0.001 0.000 2.401 167 E HA -0.169 4.330 4.350 0.249 0.000 0.199 167 E C 1.781 178.362 176.600 -0.031 0.000 1.023 167 E CA 0.846 57.248 56.400 0.002 0.000 0.859 167 E CB 0.195 29.902 29.700 0.013 0.000 0.780 167 E HN 0.488 nan 8.360 nan 0.000 0.523 168 K N -0.640 119.715 120.400 -0.075 0.000 2.362 168 K HA 0.024 4.493 4.320 0.249 0.000 0.203 168 K C 1.965 178.392 176.600 -0.288 0.000 1.198 168 K CA 0.691 56.878 56.287 -0.167 0.000 0.908 168 K CB 0.472 32.868 32.500 -0.173 0.000 1.236 168 K HN 0.009 nan 8.250 nan 0.000 0.487 169 V N 0.715 120.449 119.914 -0.300 0.000 3.141 169 V HA -0.182 4.087 4.120 0.249 0.000 0.265 169 V C 2.369 178.375 176.094 -0.146 0.000 1.126 169 V CA 1.197 63.303 62.300 -0.323 0.000 1.141 169 V CB -1.581 30.094 31.823 -0.247 0.000 0.743 169 V HN 0.459 nan 8.190 nan 0.000 0.492 170 C N 0.081 119.333 119.300 -0.080 0.000 2.403 170 C HA -0.143 4.466 4.460 0.249 0.000 0.282 170 C C 2.450 177.447 174.990 0.011 0.000 1.297 170 C CA 0.802 59.813 59.018 -0.013 0.000 1.785 170 C CB -2.045 25.703 27.740 0.014 0.000 1.963 170 C HN 0.579 nan 8.230 nan 0.000 0.507 171 L N 0.505 121.712 121.223 -0.027 0.000 2.261 171 L HA -0.083 4.407 4.340 0.249 0.000 0.216 171 L C 2.660 179.600 176.870 0.116 0.000 1.114 171 L CA 1.358 56.215 54.840 0.028 0.000 0.777 171 L CB -0.552 41.496 42.059 -0.017 0.000 0.910 171 L HN 0.355 nan 8.230 nan 0.000 0.440 172 I N -0.074 120.540 120.570 0.073 0.000 2.916 172 I HA -0.147 4.173 4.170 0.249 0.000 0.267 172 I C 2.360 178.667 176.117 0.316 0.000 1.263 172 I CA 0.889 62.293 61.300 0.173 0.000 1.471 172 I CB -0.415 37.631 38.000 0.077 0.000 1.089 172 I HN 0.229 nan 8.210 nan 0.000 0.468 173 G N -0.986 107.982 108.800 0.279 0.000 2.598 173 G HA2 -0.156 3.953 3.960 0.249 0.000 0.215 173 G HA3 -0.156 3.953 3.960 0.249 0.000 0.215 173 G C 1.151 176.412 174.900 0.602 0.000 1.131 173 G CA 0.897 46.218 45.100 0.367 0.000 0.785 173 G HN 0.502 nan 8.290 nan 0.000 0.539 174 C N -2.793 116.816 119.300 0.514 0.000 3.331 174 C HA 0.390 5.000 4.460 0.249 0.000 0.296 174 C C 2.853 178.051 174.990 0.346 0.000 2.272 174 C CA 1.447 60.811 59.018 0.576 0.000 1.480 174 C CB -0.558 27.375 27.740 0.322 0.000 1.679 174 C HN 0.355 nan 8.230 nan 0.000 0.633 175 G N 0.609 109.534 108.800 0.208 0.000 2.491 175 G HA2 -0.220 3.889 3.960 0.249 0.000 0.218 175 G HA3 -0.220 3.889 3.960 0.249 0.000 0.218 175 G C 1.329 176.306 174.900 0.127 0.000 1.180 175 G CA 1.612 46.800 45.100 0.147 0.000 0.774 175 G HN 0.612 nan 8.290 nan 0.000 0.562 176 F N 2.155 122.106 119.950 0.003 0.000 2.075 176 F HA -0.079 4.428 4.527 -0.033 0.000 0.297 176 F C 2.955 178.722 175.800 -0.055 0.000 1.113 176 F CA 2.023 59.982 58.000 -0.068 0.000 1.218 176 F CB -0.444 38.458 39.000 -0.164 0.000 0.984 176 F HN 0.159 nan 8.300 nan 0.000 0.472 177 S N -0.386 115.242 115.700 -0.119 0.000 2.400 177 S HA -0.195 4.424 4.470 0.249 0.000 0.232 177 S C 1.929 176.404 174.600 -0.209 0.000 1.025 177 S CA 1.673 59.722 58.200 -0.252 0.000 0.993 177 S CB -0.738 62.142 63.200 -0.532 0.000 0.808 177 S HN 0.506 nan 8.310 nan 0.000 0.478 178 T N 1.466 115.951 114.554 -0.116 0.000 2.737 178 T HA -0.022 4.478 4.350 0.249 0.000 0.265 178 T C 2.090 176.726 174.700 -0.108 0.000 1.038 178 T CA 1.374 63.453 62.100 -0.034 0.000 1.144 178 T CB -0.757 68.180 68.868 0.115 0.000 0.866 178 T HN 0.550 nan 8.240 nan 0.000 0.434 179 G N -0.389 108.321 108.800 -0.149 0.000 2.394 179 G HA2 -0.186 3.923 3.960 0.249 0.000 0.214 179 G HA3 -0.186 3.923 3.960 0.249 0.000 0.214 179 G C 1.394 176.113 174.900 -0.301 0.000 1.176 179 G CA 0.464 45.449 45.100 -0.192 0.000 0.786 179 G HN 0.467 nan 8.290 nan 0.000 0.533 180 Y N 1.882 121.813 120.300 -0.614 0.000 2.128 180 Y HA -0.078 4.621 4.550 0.249 0.000 0.284 180 Y C 2.841 178.515 175.900 -0.378 0.000 1.154 180 Y CA 1.822 59.535 58.100 -0.645 0.000 1.149 180 Y CB -0.526 37.206 38.460 -1.213 0.000 0.976 180 Y HN 0.137 nan 8.280 nan 0.000 0.505 181 G N -1.542 107.115 108.800 -0.237 0.000 2.422 181 G HA2 -0.220 3.890 3.960 0.249 0.000 0.218 181 G HA3 -0.220 3.890 3.960 0.249 0.000 0.218 181 G C 1.836 176.451 174.900 -0.474 0.000 1.140 181 G CA 0.978 45.679 45.100 -0.664 0.000 0.775 181 G HN 0.436 nan 8.290 nan 0.000 0.545 182 S N 1.036 116.560 115.700 -0.293 0.000 2.374 182 S HA -0.119 4.500 4.470 0.249 0.000 0.227 182 S C 2.706 177.274 174.600 -0.054 0.000 1.037 182 S CA 1.454 59.585 58.200 -0.114 0.000 1.024 182 S CB -0.324 62.869 63.200 -0.013 0.000 0.861 182 S HN 0.611 nan 8.310 nan 0.000 0.456 183 A N 1.024 123.661 122.820 -0.305 0.000 1.861 183 A HA 0.058 4.527 4.320 0.249 0.000 0.212 183 A C 2.425 179.820 177.584 -0.316 0.000 1.199 183 A CA 1.368 53.208 52.037 -0.328 0.000 0.613 183 A CB -0.864 17.775 19.000 -0.601 0.000 0.846 183 A HN 0.553 nan 8.150 nan 0.000 0.446 184 V N -2.176 117.474 119.914 -0.439 0.000 2.788 184 V HA 0.069 4.338 4.120 0.249 0.000 0.251 184 V C 1.931 177.859 176.094 -0.277 0.000 1.068 184 V CA 2.550 64.628 62.300 -0.369 0.000 1.090 184 V CB -0.315 31.239 31.823 -0.448 0.000 0.710 184 V HN 0.431 nan 8.190 nan 0.000 0.467 185 K N 0.080 120.260 120.400 -0.366 0.000 2.306 185 K HA 0.297 4.766 4.320 0.249 0.000 0.200 185 K C 1.666 178.135 176.600 -0.218 0.000 1.083 185 K CA 1.531 57.613 56.287 -0.341 0.000 0.959 185 K CB 0.144 32.216 32.500 -0.713 0.000 0.994 185 K HN 0.285 nan 8.250 nan 0.000 0.492 186 V N 1.018 120.810 119.914 -0.203 0.000 2.283 186 V HA 0.059 4.329 4.120 0.249 0.000 0.239 186 V C 2.296 178.377 176.094 -0.022 0.000 1.035 186 V CA 1.712 63.956 62.300 -0.093 0.000 1.018 186 V CB -0.719 31.062 31.823 -0.071 0.000 0.658 186 V HN 0.380 nan 8.190 nan 0.000 0.459 187 A N -1.089 121.742 122.820 0.017 0.000 1.933 187 A HA -0.185 4.285 4.320 0.249 0.000 0.218 187 A C 1.446 178.998 177.584 -0.053 0.000 1.175 187 A CA 1.622 53.685 52.037 0.042 0.000 0.628 187 A CB -0.444 18.605 19.000 0.081 0.000 0.814 187 A HN 0.597 nan 8.150 nan 0.000 0.444 188 K N -1.529 118.781 120.400 -0.149 0.000 3.161 188 K HA -0.105 4.365 4.320 0.249 0.000 0.270 188 K C -0.388 176.010 176.600 -0.338 0.000 1.115 188 K CA 0.343 56.535 56.287 -0.158 0.000 0.789 188 K CB -2.109 30.373 32.500 -0.029 0.000 1.256 188 K HN 0.267 nan 8.250 nan 0.000 0.492 189 V N 1.418 120.955 119.914 -0.629 0.000 2.790 189 V HA -0.114 4.156 4.120 0.249 0.000 0.304 189 V C 1.262 177.136 176.094 -0.367 0.000 1.142 189 V CA 1.245 62.965 62.300 -0.965 0.000 1.282 189 V CB 0.599 32.068 31.823 -0.590 0.000 0.877 189 V HN 0.488 nan 8.190 nan 0.000 0.504 190 T N 3.033 117.513 114.554 -0.124 0.000 2.952 190 T HA 0.509 5.009 4.350 0.249 0.000 0.286 190 T C -0.367 174.370 174.700 0.062 0.000 1.024 190 T CA -0.957 61.173 62.100 0.049 0.000 1.029 190 T CB 1.248 70.217 68.868 0.167 0.000 1.094 190 T HN 0.618 nan 8.240 nan 0.000 0.515 191 Q N 0.141 119.966 119.800 0.042 0.000 2.361 191 Q HA 0.395 4.885 4.340 0.249 0.000 0.276 191 Q C 1.379 177.412 176.000 0.056 0.000 1.022 191 Q CA 0.860 56.687 55.803 0.039 0.000 0.898 191 Q CB 0.445 29.199 28.738 0.027 0.000 1.246 191 Q HN 1.251 nan 8.270 nan 0.000 0.410 192 G N 1.424 110.256 108.800 0.054 0.000 2.162 192 G HA2 -0.321 3.789 3.960 0.249 0.000 0.260 192 G HA3 -0.321 3.789 3.960 0.249 0.000 0.260 192 G C 0.250 175.198 174.900 0.079 0.000 0.976 192 G CA 0.416 45.548 45.100 0.054 0.000 0.655 192 G HN 0.732 nan 8.290 nan 0.000 0.533 193 S N -0.976 114.800 115.700 0.125 0.000 2.681 193 S HA 0.743 5.362 4.470 0.249 0.000 0.270 193 S C 0.057 174.760 174.600 0.172 0.000 1.209 193 S CA 0.384 58.698 58.200 0.190 0.000 0.988 193 S CB 1.987 65.427 63.200 0.400 0.000 1.006 193 S HN 0.522 nan 8.310 nan 0.000 0.558 194 T N 0.992 115.655 114.554 0.182 0.000 2.779 194 T HA 0.579 5.079 4.350 0.249 0.000 0.280 194 T C -0.721 174.105 174.700 0.211 0.000 0.987 194 T CA -0.419 61.767 62.100 0.143 0.000 0.966 194 T CB 0.169 69.087 68.868 0.083 0.000 0.933 194 T HN 0.783 nan 8.240 nan 0.000 0.442 195 C N 2.641 122.065 119.300 0.208 0.000 2.561 195 C HA 0.940 5.549 4.460 0.249 0.000 0.319 195 C C 0.228 175.339 174.990 0.202 0.000 1.198 195 C CA -0.916 58.279 59.018 0.296 0.000 1.665 195 C CB 0.961 28.931 27.740 0.383 0.000 2.258 195 C HN 0.986 nan 8.230 nan 0.000 0.493 196 A N 1.901 124.869 122.820 0.247 0.000 2.332 196 A HA 0.724 5.193 4.320 0.249 0.000 0.300 196 A C -1.017 176.733 177.584 0.276 0.000 1.153 196 A CA -0.242 51.879 52.037 0.140 0.000 0.764 196 A CB 0.643 19.708 19.000 0.109 0.000 1.174 196 A HN 0.740 nan 8.150 nan 0.000 0.467 197 V N 3.079 123.069 119.914 0.127 0.000 2.347 197 V HA 0.386 4.656 4.120 0.249 0.000 0.280 197 V C -0.977 175.162 176.094 0.075 0.000 1.021 197 V CA -0.243 62.184 62.300 0.212 0.000 0.847 197 V CB 0.499 32.378 31.823 0.094 0.000 0.990 197 V HN 0.690 nan 8.190 nan 0.000 0.444 198 F N 3.102 123.136 119.950 0.141 0.000 2.371 198 F HA 0.708 5.382 4.527 0.245 0.000 0.363 198 F C 0.921 176.787 175.800 0.109 0.000 1.122 198 F CA -0.133 57.933 58.000 0.109 0.000 1.129 198 F CB 1.368 40.426 39.000 0.097 0.000 1.173 198 F HN 0.759 nan 8.300 nan 0.000 0.489 199 G N 4.194 113.121 108.800 0.213 0.000 3.445 199 G HA2 -0.132 3.978 3.960 0.249 0.000 0.686 199 G HA3 -0.132 3.978 3.960 0.249 0.000 0.686 199 G C -0.583 174.396 174.900 0.131 0.000 1.113 199 G CA -1.045 44.158 45.100 0.171 0.000 0.974 199 G HN 0.691 nan 8.290 nan 0.000 0.492 200 L N 2.465 123.764 121.223 0.126 0.000 2.928 200 L HA 0.382 4.872 4.340 0.249 0.000 0.246 200 L C 1.845 178.772 176.870 0.095 0.000 1.239 200 L CA 0.131 55.040 54.840 0.115 0.000 1.035 200 L CB 0.022 42.178 42.059 0.162 0.000 1.360 200 L HN 0.741 nan 8.230 nan 0.000 0.529 201 G N -0.286 108.564 108.800 0.084 0.000 2.486 201 G HA2 0.228 4.338 3.960 0.249 0.000 0.272 201 G HA3 0.228 4.338 3.960 0.249 0.000 0.272 201 G C 1.106 176.046 174.900 0.066 0.000 1.426 201 G CA 0.271 45.412 45.100 0.069 0.000 1.058 201 G HN 0.248 nan 8.290 nan 0.000 0.531 202 G N -1.448 107.388 108.800 0.060 0.000 2.421 202 G HA2 -0.123 3.987 3.960 0.249 0.000 0.216 202 G HA3 -0.123 3.987 3.960 0.249 0.000 0.216 202 G C 1.696 176.635 174.900 0.065 0.000 1.171 202 G CA 1.424 46.563 45.100 0.065 0.000 0.775 202 G HN 0.415 nan 8.290 nan 0.000 0.543 203 V N 1.539 121.487 119.914 0.056 0.000 2.307 203 V HA -0.037 4.233 4.120 0.249 0.000 0.245 203 V C 3.161 179.263 176.094 0.014 0.000 1.045 203 V CA 1.956 64.278 62.300 0.037 0.000 1.024 203 V CB -1.125 30.729 31.823 0.052 0.000 0.651 203 V HN 0.429 nan 8.190 nan 0.000 0.449 204 G N -0.074 108.750 108.800 0.039 0.000 2.442 204 G HA2 -0.218 3.891 3.960 0.249 0.000 0.219 204 G HA3 -0.218 3.891 3.960 0.249 0.000 0.219 204 G C 1.599 176.500 174.900 0.002 0.000 1.141 204 G CA 0.984 46.101 45.100 0.029 0.000 0.763 204 G HN 0.467 nan 8.290 nan 0.000 0.554 205 L N 0.759 122.001 121.223 0.033 0.000 2.083 205 L HA -0.086 4.403 4.340 0.249 0.000 0.209 205 L C 3.115 180.005 176.870 0.034 0.000 1.083 205 L CA 1.244 56.110 54.840 0.043 0.000 0.752 205 L CB -0.326 41.778 42.059 0.074 0.000 0.899 205 L HN 0.161 nan 8.230 nan 0.000 0.433 206 S N -0.763 114.949 115.700 0.019 0.000 2.423 206 S HA -0.100 4.520 4.470 0.249 0.000 0.231 206 S C 2.017 176.531 174.600 -0.144 0.000 1.014 206 S CA 0.776 58.958 58.200 -0.030 0.000 0.965 206 S CB -0.049 63.071 63.200 -0.133 0.000 0.785 206 S HN 0.155 nan 8.310 nan 0.000 0.495 207 V N 2.165 121.966 119.914 -0.188 0.000 2.270 207 V HA -0.152 4.118 4.120 0.249 0.000 0.245 207 V C 2.064 177.963 176.094 -0.324 0.000 1.043 207 V CA 1.494 63.573 62.300 -0.368 0.000 1.014 207 V CB -0.628 30.925 31.823 -0.449 0.000 0.645 207 V HN 0.444 nan 8.190 nan 0.000 0.447 208 I N -0.651 119.814 120.570 -0.175 0.000 2.151 208 I HA -0.376 3.943 4.170 0.249 0.000 0.243 208 I C 2.590 178.677 176.117 -0.050 0.000 1.080 208 I CA 2.020 63.261 61.300 -0.100 0.000 1.339 208 I CB -0.366 37.617 38.000 -0.029 0.000 1.039 208 I HN 0.285 nan 8.210 nan 0.000 0.409 209 M N 0.140 119.752 119.600 0.020 0.000 2.108 209 M HA -0.180 4.450 4.480 0.249 0.000 0.261 209 M C 2.359 178.727 176.300 0.113 0.000 1.066 209 M CA 2.143 57.528 55.300 0.141 0.000 1.107 209 M CB -0.867 31.901 32.600 0.281 0.000 1.356 209 M HN 0.431 nan 8.290 nan 0.000 0.406 210 G N -0.782 107.964 108.800 -0.090 0.000 2.408 210 G HA2 -0.187 3.922 3.960 0.249 0.000 0.217 210 G HA3 -0.187 3.922 3.960 0.249 0.000 0.217 210 G C 1.480 176.193 174.900 -0.313 0.000 1.150 210 G CA 0.871 45.700 45.100 -0.451 0.000 0.776 210 G HN 0.471 nan 8.290 nan 0.000 0.542 211 C N 0.027 119.175 119.300 -0.253 0.000 2.440 211 C HA 0.081 4.691 4.460 0.249 0.000 0.278 211 C C 2.700 177.643 174.990 -0.078 0.000 1.295 211 C CA 1.092 60.007 59.018 -0.172 0.000 1.738 211 C CB -0.506 27.156 27.740 -0.130 0.000 1.987 211 C HN 0.542 nan 8.230 nan 0.000 0.492 212 K N 1.280 121.660 120.400 -0.033 0.000 2.025 212 K HA -0.088 4.382 4.320 0.249 0.000 0.207 212 K C 2.115 178.737 176.600 0.037 0.000 1.049 212 K CA 1.509 57.809 56.287 0.020 0.000 0.933 212 K CB -0.304 32.230 32.500 0.056 0.000 0.714 212 K HN 0.382 nan 8.250 nan 0.000 0.438 213 A N 0.732 123.587 122.820 0.059 0.000 2.070 213 A HA -0.045 4.424 4.320 0.249 0.000 0.220 213 A C 2.060 179.658 177.584 0.023 0.000 1.159 213 A CA 1.670 53.764 52.037 0.094 0.000 0.656 213 A CB -0.451 18.667 19.000 0.197 0.000 0.800 213 A HN 0.462 nan 8.150 nan 0.000 0.453 214 A N -1.984 120.809 122.820 -0.045 0.000 2.218 214 A HA 0.430 4.900 4.320 0.249 0.000 0.209 214 A C 1.697 179.265 177.584 -0.027 0.000 1.168 214 A CA 1.115 53.113 52.037 -0.064 0.000 0.804 214 A CB -0.694 18.220 19.000 -0.144 0.000 0.834 214 A HN 1.831 nan 8.150 nan 0.000 0.482 215 G N -1.462 107.336 108.800 -0.004 0.000 2.132 215 G HA2 0.115 4.225 3.960 0.249 0.000 0.228 215 G HA3 0.115 4.225 3.960 0.249 0.000 0.228 215 G C 0.441 175.354 174.900 0.022 0.000 1.000 215 G CA 0.228 45.337 45.100 0.015 0.000 0.693 215 G HN 1.603 nan 8.290 nan 0.000 0.515 216 A N -0.220 122.611 122.820 0.018 0.000 2.561 216 A HA 0.651 5.120 4.320 0.249 0.000 0.234 216 A C 1.741 179.353 177.584 0.047 0.000 1.055 216 A CA 1.199 53.264 52.037 0.047 0.000 0.756 216 A CB 0.306 19.336 19.000 0.050 0.000 0.986 216 A HN 1.858 nan 8.150 nan 0.000 0.505 217 A N 3.009 125.863 122.820 0.058 0.000 1.930 217 A HA 0.170 4.640 4.320 0.249 0.000 0.215 217 A C 1.197 178.805 177.584 0.040 0.000 1.176 217 A CA 0.954 53.018 52.037 0.044 0.000 0.632 217 A CB 0.050 19.076 19.000 0.044 0.000 0.819 217 A HN 0.792 nan 8.150 nan 0.000 0.445 218 R N -1.257 119.273 120.500 0.051 0.000 2.621 218 R HA 0.683 5.173 4.340 0.249 0.000 0.284 218 R C -1.805 174.525 176.300 0.050 0.000 0.998 218 R CA -0.361 55.762 56.100 0.038 0.000 0.895 218 R CB 1.904 32.224 30.300 0.033 0.000 1.195 218 R HN 0.207 nan 8.270 nan 0.000 0.450 219 I N 4.326 124.911 120.570 0.025 0.000 2.503 219 I HA 0.344 4.664 4.170 0.249 0.000 0.282 219 I C -0.560 175.546 176.117 -0.019 0.000 1.059 219 I CA -0.454 60.860 61.300 0.023 0.000 1.081 219 I CB 1.713 39.719 38.000 0.010 0.000 1.210 219 I HN 0.425 nan 8.210 nan 0.000 0.450 220 I N 5.402 125.954 120.570 -0.030 0.000 2.297 220 I HA 0.359 4.678 4.170 0.249 0.000 0.291 220 I C 0.997 177.025 176.117 -0.147 0.000 1.033 220 I CA -0.302 60.938 61.300 -0.100 0.000 1.253 220 I CB 1.123 39.058 38.000 -0.109 0.000 1.396 220 I HN 0.596 nan 8.210 nan 0.000 0.476 221 G N 5.843 114.529 108.800 -0.189 0.000 2.390 221 G HA2 0.497 4.607 3.960 0.249 0.000 0.270 221 G HA3 0.497 4.607 3.960 0.249 0.000 0.270 221 G C -0.521 174.214 174.900 -0.276 0.000 1.211 221 G CA -0.198 44.785 45.100 -0.195 0.000 0.842 221 G HN 0.381 nan 8.290 nan 0.000 0.519 222 V N 3.182 122.960 119.914 -0.228 0.000 2.531 222 V HA 0.621 4.891 4.120 0.249 0.000 0.301 222 V C -0.791 175.313 176.094 0.017 0.000 1.034 222 V CA -0.700 61.460 62.300 -0.234 0.000 0.865 222 V CB 1.855 33.269 31.823 -0.682 0.000 0.995 222 V HN 0.840 nan 8.190 nan 0.000 0.424 223 D N 2.527 123.052 120.400 0.207 0.000 2.734 223 D HA 0.243 5.033 4.640 0.249 0.000 0.224 223 D C 0.481 176.936 176.300 0.258 0.000 1.222 223 D CA -0.456 53.701 54.000 0.261 0.000 0.761 223 D CB 2.088 43.086 40.800 0.330 0.000 1.569 223 D HN 0.496 nan 8.370 nan 0.000 0.477 224 I N -0.243 120.413 120.570 0.144 0.000 3.111 224 I HA 0.153 4.473 4.170 0.249 0.000 0.272 224 I C 0.556 176.663 176.117 -0.016 0.000 1.268 224 I CA 0.259 61.613 61.300 0.091 0.000 1.467 224 I CB -0.076 37.973 38.000 0.082 0.000 1.087 224 I HN -0.020 nan 8.210 nan 0.000 0.467 225 N N 3.118 121.773 118.700 -0.075 0.000 2.589 225 N HA 0.097 4.986 4.740 0.249 0.000 0.232 225 N C 0.955 176.166 175.510 -0.500 0.000 1.015 225 N CA -0.340 52.600 53.050 -0.184 0.000 0.931 225 N CB 0.964 39.398 38.487 -0.089 0.000 1.150 225 N HN 0.403 nan 8.380 nan 0.000 0.512 226 K N 1.361 121.346 120.400 -0.691 0.000 2.360 226 K HA -0.089 4.380 4.320 0.249 0.000 0.201 226 K C 0.043 176.204 176.600 -0.731 0.000 1.046 226 K CA 1.080 56.616 56.287 -1.252 0.000 0.940 226 K CB 0.251 32.372 32.500 -0.632 0.000 0.748 226 K HN 0.194 nan 8.250 nan 0.000 0.465 227 D N 1.240 121.419 120.400 -0.369 0.000 2.350 227 D HA -0.065 4.724 4.640 0.249 0.000 0.216 227 D C 1.203 177.440 176.300 -0.106 0.000 0.968 227 D CA 0.773 54.671 54.000 -0.170 0.000 0.894 227 D CB 0.163 40.904 40.800 -0.099 0.000 0.909 227 D HN 0.197 nan 8.370 nan 0.000 0.520 228 K N -0.125 120.188 120.400 -0.145 0.000 2.426 228 K HA 0.051 4.520 4.320 0.249 0.000 0.193 228 K C 1.482 178.220 176.600 0.229 0.000 1.028 228 K CA -0.031 56.282 56.287 0.042 0.000 1.047 228 K CB -0.042 32.506 32.500 0.080 0.000 0.821 228 K HN 0.151 nan 8.250 nan 0.000 0.513 229 F N 1.526 121.489 119.950 0.022 0.000 2.113 229 F HA -0.034 4.638 4.527 0.242 0.000 0.297 229 F C 2.454 178.266 175.800 0.020 0.000 1.103 229 F CA 0.327 58.339 58.000 0.019 0.000 1.248 229 F CB -1.410 37.601 39.000 0.019 0.000 0.999 229 F HN -0.026 nan 8.300 nan 0.000 0.475 230 A N 0.309 123.257 122.820 0.213 0.000 1.884 230 A HA -0.327 4.143 4.320 0.249 0.000 0.219 230 A C 2.279 179.922 177.584 0.100 0.000 1.197 230 A CA 2.554 54.665 52.037 0.124 0.000 0.637 230 A CB -0.932 18.117 19.000 0.082 0.000 0.827 230 A HN 0.310 nan 8.150 nan 0.000 0.450 231 K N -0.293 120.165 120.400 0.097 0.000 2.097 231 K HA 0.047 4.516 4.320 0.249 0.000 0.205 231 K C 2.013 178.663 176.600 0.083 0.000 1.050 231 K CA 1.497 57.832 56.287 0.080 0.000 0.938 231 K CB -0.450 32.094 32.500 0.075 0.000 0.718 231 K HN 0.346 nan 8.250 nan 0.000 0.442 232 A N 1.281 124.163 122.820 0.103 0.000 1.883 232 A HA -0.226 4.244 4.320 0.249 0.000 0.217 232 A C 1.928 179.541 177.584 0.049 0.000 1.186 232 A CA 2.055 54.139 52.037 0.079 0.000 0.624 232 A CB -0.511 18.545 19.000 0.093 0.000 0.822 232 A HN 0.390 nan 8.150 nan 0.000 0.444 233 K N -0.675 119.755 120.400 0.049 0.000 2.057 233 K HA -0.169 4.301 4.320 0.249 0.000 0.207 233 K C 2.115 178.739 176.600 0.039 0.000 1.049 233 K CA 1.353 57.658 56.287 0.029 0.000 0.931 233 K CB -0.200 32.318 32.500 0.030 0.000 0.714 233 K HN 0.702 nan 8.250 nan 0.000 0.440 234 E N 1.189 121.419 120.200 0.050 0.000 2.130 234 E HA -0.190 4.310 4.350 0.249 0.000 0.196 234 E C 1.593 178.226 176.600 0.055 0.000 0.998 234 E CA 1.637 58.067 56.400 0.049 0.000 0.806 234 E CB 0.120 29.851 29.700 0.052 0.000 0.738 234 E HN 0.252 nan 8.360 nan 0.000 0.459 235 V N -3.887 116.064 119.914 0.060 0.000 3.649 235 V HA 0.457 4.727 4.120 0.249 0.000 0.275 235 V C 1.096 177.228 176.094 0.064 0.000 1.281 235 V CA 0.636 62.980 62.300 0.073 0.000 1.143 235 V CB 0.467 32.343 31.823 0.088 0.000 0.892 235 V HN 0.334 nan 8.190 nan 0.000 0.441 236 G N -0.535 108.292 108.800 0.045 0.000 2.672 236 G HA2 0.097 4.206 3.960 0.249 0.000 0.197 236 G HA3 0.097 4.206 3.960 0.249 0.000 0.197 236 G C 0.442 175.351 174.900 0.015 0.000 0.995 236 G CA -0.021 45.099 45.100 0.034 0.000 0.754 236 G HN 1.340 nan 8.290 nan 0.000 0.505 237 A N 1.253 124.076 122.820 0.005 0.000 2.520 237 A HA 0.543 5.013 4.320 0.249 0.000 0.245 237 A C 1.674 179.245 177.584 -0.022 0.000 1.072 237 A CA 1.632 53.657 52.037 -0.019 0.000 0.761 237 A CB 0.237 19.212 19.000 -0.042 0.000 1.004 237 A HN 1.264 nan 8.150 nan 0.000 0.499 238 T N -0.343 114.195 114.554 -0.026 0.000 3.054 238 T HA 0.172 4.672 4.350 0.249 0.000 0.259 238 T C 0.398 175.073 174.700 -0.041 0.000 1.092 238 T CA 0.973 63.061 62.100 -0.021 0.000 1.121 238 T CB -0.318 68.545 68.868 -0.009 0.000 0.912 238 T HN 0.854 nan 8.240 nan 0.000 0.489 239 E N -1.005 119.149 120.200 -0.076 0.000 2.423 239 E HA 0.567 5.067 4.350 0.249 0.000 0.280 239 E C -1.899 174.570 176.600 -0.219 0.000 1.030 239 E CA -1.187 55.144 56.400 -0.115 0.000 0.812 239 E CB 1.266 30.916 29.700 -0.084 0.000 1.313 239 E HN 0.089 nan 8.360 nan 0.000 0.456 240 C N 1.062 120.159 119.300 -0.339 0.000 2.608 240 C HA 0.654 5.263 4.460 0.249 0.000 0.325 240 C C -0.685 173.944 174.990 -0.600 0.000 1.147 240 C CA -0.459 58.139 59.018 -0.700 0.000 1.359 240 C CB 1.483 28.403 27.740 -1.366 0.000 1.912 240 C HN 0.544 nan 8.230 nan 0.000 0.466 241 V N 3.781 123.412 119.914 -0.472 0.000 2.588 241 V HA 0.514 4.784 4.120 0.249 0.000 0.304 241 V C -0.605 175.558 176.094 0.116 0.000 1.042 241 V CA -0.406 61.837 62.300 -0.094 0.000 0.877 241 V CB 2.031 33.795 31.823 -0.099 0.000 0.996 241 V HN 0.829 nan 8.190 nan 0.000 0.425 242 N N 6.060 124.995 118.700 0.393 0.000 2.469 242 N HA 0.390 5.279 4.740 0.249 0.000 0.253 242 N C -1.967 173.755 175.510 0.353 0.000 0.970 242 N CA -2.173 51.135 53.050 0.429 0.000 0.940 242 N CB 2.259 40.985 38.487 0.398 0.000 1.128 242 N HN 0.192 nan 8.380 nan 0.000 0.503 243 P HA -0.130 nan 4.420 nan 0.000 0.220 243 P C 0.671 178.127 177.300 0.260 0.000 1.144 243 P CA 1.299 64.527 63.100 0.212 0.000 0.800 243 P CB 0.362 32.146 31.700 0.140 0.000 0.772 244 Q N -1.207 118.715 119.800 0.204 0.000 2.435 244 Q HA -0.097 4.392 4.340 0.249 0.000 0.207 244 Q C 1.089 177.157 176.000 0.113 0.000 0.956 244 Q CA 0.675 56.560 55.803 0.137 0.000 0.917 244 Q CB -0.240 28.551 28.738 0.089 0.000 0.997 244 Q HN 0.273 nan 8.270 nan 0.000 0.497 245 D N -0.859 119.624 120.400 0.138 0.000 2.277 245 D HA -0.044 4.746 4.640 0.249 0.000 0.208 245 D C -0.435 175.743 176.300 -0.204 0.000 0.962 245 D CA 0.778 54.738 54.000 -0.067 0.000 0.865 245 D CB 0.251 40.935 40.800 -0.194 0.000 0.939 245 D HN 0.142 nan 8.370 nan 0.000 0.510 246 Y N 0.202 120.524 120.300 0.037 0.000 2.387 246 Y HA 0.303 5.003 4.550 0.249 0.000 0.330 246 Y C 1.520 177.436 175.900 0.026 0.000 1.133 246 Y CA -0.629 57.489 58.100 0.029 0.000 1.152 246 Y CB 1.433 39.911 38.460 0.029 0.000 1.215 246 Y HN -0.394 nan 8.280 nan 0.000 0.466 247 K N 1.412 121.908 120.400 0.162 0.000 2.426 247 K HA 0.065 4.534 4.320 0.249 0.000 0.193 247 K C -0.221 176.440 176.600 0.101 0.000 1.028 247 K CA 0.388 56.736 56.287 0.100 0.000 1.047 247 K CB 0.254 32.789 32.500 0.060 0.000 0.821 247 K HN 0.584 nan 8.250 nan 0.000 0.513 248 K N 1.026 121.506 120.400 0.133 0.000 2.238 248 K HA 0.415 4.885 4.320 0.249 0.000 0.239 248 K C -2.912 173.724 176.600 0.061 0.000 0.987 248 K CA -2.350 53.985 56.287 0.080 0.000 0.857 248 K CB 0.609 33.148 32.500 0.065 0.000 1.154 248 K HN -0.322 nan 8.250 nan 0.000 0.439 249 P HA 0.019 nan 4.420 nan 0.000 0.269 249 P C 0.421 177.711 177.300 -0.017 0.000 1.209 249 P CA -0.360 62.749 63.100 0.016 0.000 0.776 249 P CB 0.390 32.094 31.700 0.006 0.000 0.876 250 I N 2.039 122.603 120.570 -0.008 0.000 2.394 250 I HA -0.237 4.083 4.170 0.249 0.000 0.251 250 I C 2.024 178.129 176.117 -0.020 0.000 1.136 250 I CA 1.446 62.717 61.300 -0.049 0.000 1.425 250 I CB -0.577 37.447 38.000 0.040 0.000 1.079 250 I HN 0.346 nan 8.210 nan 0.000 0.425 251 Q N 0.136 119.947 119.800 0.018 0.000 2.226 251 Q HA -0.233 4.256 4.340 0.249 0.000 0.204 251 Q C 1.737 177.717 176.000 -0.032 0.000 0.975 251 Q CA 1.694 57.502 55.803 0.008 0.000 0.866 251 Q CB -0.750 27.973 28.738 -0.024 0.000 0.915 251 Q HN 0.618 nan 8.270 nan 0.000 0.440 252 E N 0.659 120.833 120.200 -0.043 0.000 2.046 252 E HA -0.084 4.416 4.350 0.249 0.000 0.190 252 E C 2.277 178.840 176.600 -0.063 0.000 0.982 252 E CA 1.197 57.570 56.400 -0.046 0.000 0.800 252 E CB 0.124 29.806 29.700 -0.030 0.000 0.756 252 E HN 0.165 nan 8.360 nan 0.000 0.449 253 V N 1.808 121.657 119.914 -0.110 0.000 2.287 253 V HA -0.276 3.994 4.120 0.249 0.000 0.248 253 V C 2.340 178.350 176.094 -0.139 0.000 1.053 253 V CA 1.545 63.739 62.300 -0.176 0.000 1.027 253 V CB -0.474 31.074 31.823 -0.459 0.000 0.646 253 V HN 0.272 nan 8.190 nan 0.000 0.447 254 L N -0.598 120.553 121.223 -0.120 0.000 2.056 254 L HA -0.134 4.356 4.340 0.249 0.000 0.207 254 L C 2.630 179.469 176.870 -0.053 0.000 1.078 254 L CA 1.826 56.618 54.840 -0.080 0.000 0.749 254 L CB -1.108 40.929 42.059 -0.037 0.000 0.901 254 L HN 0.336 nan 8.230 nan 0.000 0.433 255 T N -0.766 113.758 114.554 -0.050 0.000 2.708 255 T HA -0.249 4.251 4.350 0.249 0.000 0.266 255 T C 1.784 176.459 174.700 -0.043 0.000 1.037 255 T CA 1.692 63.762 62.100 -0.051 0.000 1.146 255 T CB -0.125 68.708 68.868 -0.058 0.000 0.865 255 T HN 0.382 nan 8.240 nan 0.000 0.435 256 E N 0.564 120.740 120.200 -0.039 0.000 2.072 256 E HA -0.101 4.399 4.350 0.249 0.000 0.191 256 E C 2.204 178.792 176.600 -0.020 0.000 0.985 256 E CA 0.945 57.330 56.400 -0.025 0.000 0.801 256 E CB -0.174 29.516 29.700 -0.017 0.000 0.750 256 E HN 0.459 nan 8.360 nan 0.000 0.452 257 M N 0.534 120.117 119.600 -0.028 0.000 2.159 257 M HA -0.121 4.509 4.480 0.249 0.000 0.263 257 M C 2.098 178.388 176.300 -0.016 0.000 1.063 257 M CA 1.708 56.996 55.300 -0.021 0.000 1.110 257 M CB 0.047 32.625 32.600 -0.037 0.000 1.374 257 M HN 0.121 nan 8.290 nan 0.000 0.411 258 S N -0.838 114.849 115.700 -0.020 0.000 2.597 258 S HA 0.129 4.749 4.470 0.249 0.000 0.224 258 S C 0.264 174.859 174.600 -0.009 0.000 0.955 258 S CA -0.462 57.731 58.200 -0.011 0.000 0.933 258 S CB -0.454 62.738 63.200 -0.013 0.000 0.788 258 S HN 0.495 nan 8.310 nan 0.000 0.488 259 N N 1.460 120.152 118.700 -0.012 0.000 2.714 259 N HA -0.178 4.712 4.740 0.249 0.000 0.253 259 N C 0.744 176.242 175.510 -0.020 0.000 1.024 259 N CA 0.971 54.015 53.050 -0.011 0.000 0.726 259 N CB -1.612 36.875 38.487 0.000 0.000 0.908 259 N HN 0.994 nan 8.380 nan 0.000 0.542 260 G N -1.906 106.871 108.800 -0.038 0.000 2.229 260 G HA2 0.247 4.357 3.960 0.249 0.000 0.189 260 G HA3 0.247 4.357 3.960 0.249 0.000 0.189 260 G C 0.304 175.145 174.900 -0.098 0.000 1.000 260 G CA 0.355 45.417 45.100 -0.063 0.000 0.663 260 G HN 1.486 nan 8.290 nan 0.000 0.493 261 G N -1.775 106.975 108.800 -0.084 0.000 2.348 261 G HA2 0.530 4.640 3.960 0.249 0.000 0.606 261 G HA3 0.530 4.640 3.960 0.249 0.000 0.606 261 G C -0.152 174.701 174.900 -0.079 0.000 1.466 261 G CA 0.258 45.295 45.100 -0.104 0.000 0.950 261 G HN 1.864 nan 8.290 nan 0.000 0.657 262 V N -1.057 118.819 119.914 -0.063 0.000 3.036 262 V HA 0.631 4.901 4.120 0.249 0.000 0.308 262 V C 1.041 177.086 176.094 -0.082 0.000 1.070 262 V CA 0.499 62.782 62.300 -0.028 0.000 1.056 262 V CB 1.680 33.516 31.823 0.021 0.000 1.084 262 V HN 0.715 nan 8.190 nan 0.000 0.471 263 D N 0.732 121.089 120.400 -0.072 0.000 2.183 263 D HA 0.075 4.865 4.640 0.249 0.000 0.203 263 D C -0.252 175.606 176.300 -0.735 0.000 0.969 263 D CA 1.904 55.706 54.000 -0.329 0.000 0.842 263 D CB 0.113 40.730 40.800 -0.305 0.000 0.957 263 D HN 0.556 nan 8.370 nan 0.000 0.484 264 F N -0.090 119.849 119.950 -0.018 0.000 2.607 264 F HA 0.193 4.872 4.527 0.254 0.000 0.322 264 F C -0.091 175.553 175.800 -0.259 0.000 1.176 264 F CA -1.058 56.842 58.000 -0.166 0.000 0.977 264 F CB 1.941 40.900 39.000 -0.068 0.000 1.242 264 F HN -0.334 nan 8.300 nan 0.000 0.465 265 S N 2.072 117.605 115.700 -0.279 0.000 2.566 265 S HA 0.907 5.527 4.470 0.249 0.000 0.298 265 S C -1.343 172.949 174.600 -0.513 0.000 1.083 265 S CA -0.611 57.481 58.200 -0.180 0.000 0.978 265 S CB 1.737 64.957 63.200 0.034 0.000 1.073 265 S HN 0.317 nan 8.310 nan 0.000 0.491 266 F N 0.455 120.550 119.950 0.243 0.000 2.561 266 F HA 0.543 5.233 4.527 0.271 0.000 0.313 266 F C 0.120 176.064 175.800 0.240 0.000 1.126 266 F CA -0.616 57.497 58.000 0.188 0.000 0.918 266 F CB 2.043 41.119 39.000 0.127 0.000 1.199 266 F HN 0.586 nan 8.300 nan 0.000 0.444 267 E N 2.387 122.766 120.200 0.298 0.000 2.155 267 E HA 0.372 4.872 4.350 0.249 0.000 0.264 267 E C -0.032 176.687 176.600 0.199 0.000 0.886 267 E CA -0.135 56.395 56.400 0.217 0.000 0.752 267 E CB 2.047 31.796 29.700 0.081 0.000 1.133 267 E HN 0.616 nan 8.360 nan 0.000 0.414 268 V N 2.620 122.655 119.914 0.201 0.000 3.605 268 V HA 0.173 4.443 4.120 0.249 0.000 0.284 268 V C 1.620 177.792 176.094 0.129 0.000 1.386 268 V CA 0.215 62.605 62.300 0.149 0.000 1.053 268 V CB -0.302 31.599 31.823 0.131 0.000 0.857 268 V HN 0.570 nan 8.190 nan 0.000 0.436 269 I N 2.154 122.808 120.570 0.139 0.000 2.286 269 I HA 0.272 4.592 4.170 0.249 0.000 0.245 269 I C 2.067 178.246 176.117 0.104 0.000 1.104 269 I CA 1.489 62.863 61.300 0.123 0.000 1.397 269 I CB -0.695 37.385 38.000 0.134 0.000 1.072 269 I HN 0.534 nan 8.210 nan 0.000 0.417 270 G N 1.629 110.482 108.800 0.087 0.000 2.130 270 G HA2 -0.232 3.877 3.960 0.249 0.000 0.216 270 G HA3 -0.232 3.877 3.960 0.249 0.000 0.216 270 G C 0.144 175.073 174.900 0.049 0.000 0.999 270 G CA -0.461 44.677 45.100 0.063 0.000 0.686 270 G HN 0.311 nan 8.290 nan 0.000 0.515 271 R N -0.259 120.274 120.500 0.055 0.000 2.297 271 R HA 0.579 5.068 4.340 0.249 0.000 0.308 271 R C 1.843 178.163 176.300 0.034 0.000 1.029 271 R CA -0.710 55.416 56.100 0.044 0.000 0.929 271 R CB 0.768 31.100 30.300 0.054 0.000 1.046 271 R HN 0.174 nan 8.270 nan 0.000 0.461 272 L N 2.071 123.311 121.223 0.028 0.000 2.013 272 L HA -0.299 4.190 4.340 0.249 0.000 0.212 272 L C 1.970 178.861 176.870 0.034 0.000 1.073 272 L CA 1.586 56.446 54.840 0.034 0.000 0.753 272 L CB -0.476 41.598 42.059 0.025 0.000 0.890 272 L HN 0.754 nan 8.230 nan 0.000 0.432 273 D N -0.717 119.695 120.400 0.020 0.000 2.117 273 D HA -0.184 4.606 4.640 0.249 0.000 0.198 273 D C 1.938 178.220 176.300 -0.031 0.000 0.982 273 D CA 1.989 55.992 54.000 0.004 0.000 0.828 273 D CB -0.916 39.891 40.800 0.012 0.000 0.967 273 D HN 0.399 nan 8.370 nan 0.000 0.464 274 T N -1.600 112.935 114.554 -0.031 0.000 2.915 274 T HA -0.025 4.475 4.350 0.249 0.000 0.269 274 T C 2.244 176.806 174.700 -0.231 0.000 1.071 274 T CA 0.729 62.754 62.100 -0.126 0.000 1.132 274 T CB -0.457 68.395 68.868 -0.026 0.000 0.878 274 T HN 0.051 nan 8.240 nan 0.000 0.479 275 M N 0.794 120.354 119.600 -0.065 0.000 2.159 275 M HA -0.039 4.591 4.480 0.249 0.000 0.263 275 M C 2.318 178.617 176.300 -0.001 0.000 1.063 275 M CA 1.197 56.516 55.300 0.032 0.000 1.110 275 M CB -0.369 32.344 32.600 0.189 0.000 1.374 275 M HN 0.177 nan 8.290 nan 0.000 0.411 276 V N -0.831 119.056 119.914 -0.046 0.000 2.379 276 V HA -0.189 4.081 4.120 0.249 0.000 0.245 276 V C 2.221 178.157 176.094 -0.264 0.000 1.044 276 V CA 1.949 64.149 62.300 -0.166 0.000 1.036 276 V CB -0.948 30.823 31.823 -0.085 0.000 0.664 276 V HN 0.448 nan 8.190 nan 0.000 0.453 277 T N 0.687 115.095 114.554 -0.244 0.000 2.720 277 T HA -0.176 4.324 4.350 0.249 0.000 0.268 277 T C 2.073 176.528 174.700 -0.410 0.000 1.037 277 T CA 1.770 63.712 62.100 -0.263 0.000 1.144 277 T CB -0.399 68.356 68.868 -0.190 0.000 0.864 277 T HN 0.560 nan 8.240 nan 0.000 0.444 278 A N 1.055 123.450 122.820 -0.709 0.000 1.933 278 A HA -0.006 4.464 4.320 0.249 0.000 0.218 278 A C 2.217 179.583 177.584 -0.363 0.000 1.175 278 A CA 1.238 52.835 52.037 -0.732 0.000 0.628 278 A CB -0.714 17.802 19.000 -0.807 0.000 0.814 278 A HN 0.425 nan 8.150 nan 0.000 0.444 279 L N 0.840 121.802 121.223 -0.435 0.000 2.027 279 L HA -0.130 4.360 4.340 0.249 0.000 0.206 279 L C 2.704 179.335 176.870 -0.398 0.000 1.074 279 L CA 2.870 57.374 54.840 -0.560 0.000 0.745 279 L CB -0.699 40.729 42.059 -1.052 0.000 0.898 279 L HN 0.477 nan 8.230 nan 0.000 0.433 280 S N -1.243 114.259 115.700 -0.330 0.000 2.423 280 S HA -0.210 4.410 4.470 0.249 0.000 0.231 280 S C 2.206 176.705 174.600 -0.168 0.000 1.014 280 S CA 0.740 58.799 58.200 -0.236 0.000 0.965 280 S CB -1.859 61.226 63.200 -0.192 0.000 0.785 280 S HN 0.711 nan 8.310 nan 0.000 0.495 281 C N 2.100 121.326 119.300 -0.123 0.000 2.522 281 C HA 0.398 5.007 4.460 0.249 0.000 0.271 281 C C 1.628 176.570 174.990 -0.080 0.000 1.425 281 C CA -1.103 57.883 59.018 -0.053 0.000 1.751 281 C CB -2.561 25.226 27.740 0.079 0.000 1.775 281 C HN 0.741 nan 8.230 nan 0.000 0.557 282 C N 0.738 119.956 119.300 -0.137 0.000 2.459 282 C HA 0.430 5.040 4.460 0.249 0.000 0.374 282 C C 0.590 175.446 174.990 -0.224 0.000 1.241 282 C CA -0.639 58.279 59.018 -0.168 0.000 2.352 282 C CB 0.167 27.792 27.740 -0.191 0.000 2.490 282 C HN 0.676 nan 8.230 nan 0.000 0.583 283 Q N 1.729 121.358 119.800 -0.284 0.000 2.315 283 Q HA -0.006 4.483 4.340 0.249 0.000 0.289 283 Q C 1.444 177.194 176.000 -0.416 0.000 1.044 283 Q CA 1.023 56.584 55.803 -0.404 0.000 0.920 283 Q CB 0.744 29.076 28.738 -0.675 0.000 1.214 283 Q HN 1.028 nan 8.270 nan 0.000 0.392 284 E N 2.922 122.917 120.200 -0.341 0.000 2.153 284 E HA -0.176 4.324 4.350 0.249 0.000 0.194 284 E C 1.049 177.495 176.600 -0.257 0.000 0.988 284 E CA 1.291 57.536 56.400 -0.258 0.000 0.811 284 E CB -0.036 29.550 29.700 -0.190 0.000 0.746 284 E HN 0.581 nan 8.360 nan 0.000 0.466 285 A N 0.388 122.996 122.820 -0.353 0.000 2.044 285 A HA 0.035 4.505 4.320 0.249 0.000 0.213 285 A C 1.080 178.590 177.584 -0.123 0.000 1.169 285 A CA 0.785 52.692 52.037 -0.217 0.000 0.724 285 A CB -0.204 18.717 19.000 -0.133 0.000 0.840 285 A HN 0.574 nan 8.150 nan 0.000 0.463 286 Y N -3.474 116.762 120.300 -0.107 0.000 2.858 286 Y HA 0.493 5.191 4.550 0.248 0.000 0.270 286 Y C 0.601 176.387 175.900 -0.190 0.000 1.063 286 Y CA -1.253 56.773 58.100 -0.123 0.000 1.263 286 Y CB -0.852 37.542 38.460 -0.111 0.000 1.378 286 Y HN 0.083 nan 8.280 nan 0.000 0.578 287 G N 1.419 110.075 108.800 -0.239 0.000 2.491 287 G HA2 0.465 4.575 3.960 0.249 0.000 0.242 287 G HA3 0.465 4.575 3.960 0.249 0.000 0.242 287 G C -0.985 173.803 174.900 -0.186 0.000 1.266 287 G CA -0.103 44.851 45.100 -0.243 0.000 0.844 287 G HN 0.121 nan 8.290 nan 0.000 0.571 288 V N 0.696 120.481 119.914 -0.215 0.000 2.588 288 V HA 0.603 4.872 4.120 0.249 0.000 0.304 288 V C -0.013 176.017 176.094 -0.105 0.000 1.042 288 V CA -0.767 61.478 62.300 -0.091 0.000 0.877 288 V CB 1.829 33.676 31.823 0.040 0.000 0.996 288 V HN 0.819 nan 8.190 nan 0.000 0.425 289 S N 3.454 119.116 115.700 -0.062 0.000 2.502 289 S HA 0.825 5.445 4.470 0.249 0.000 0.304 289 S C -1.079 173.564 174.600 0.072 0.000 1.097 289 S CA -0.427 57.727 58.200 -0.076 0.000 1.045 289 S CB 1.618 64.740 63.200 -0.131 0.000 1.019 289 S HN 0.497 nan 8.310 nan 0.000 0.481 290 V N 6.388 126.278 119.914 -0.040 0.000 2.531 290 V HA 0.529 4.798 4.120 0.249 0.000 0.301 290 V C -0.028 176.147 176.094 0.136 0.000 1.034 290 V CA -0.789 61.551 62.300 0.066 0.000 0.865 290 V CB 1.423 33.292 31.823 0.077 0.000 0.995 290 V HN 0.874 nan 8.190 nan 0.000 0.424 291 I N 2.348 122.974 120.570 0.094 0.000 2.577 291 I HA 0.762 5.082 4.170 0.249 0.000 0.305 291 I C 0.612 176.762 176.117 0.054 0.000 0.986 291 I CA -0.123 61.225 61.300 0.079 0.000 1.189 291 I CB 2.344 40.348 38.000 0.006 0.000 1.355 291 I HN 0.614 nan 8.210 nan 0.000 0.476 292 S N 1.772 117.514 115.700 0.070 0.000 2.744 292 S HA 0.395 5.014 4.470 0.249 0.000 0.265 292 S C 0.491 175.128 174.600 0.062 0.000 1.065 292 S CA 0.048 58.284 58.200 0.060 0.000 1.191 292 S CB 0.384 63.631 63.200 0.078 0.000 1.150 292 S HN 1.051 nan 8.310 nan 0.000 0.646 293 G N 1.077 109.914 108.800 0.062 0.000 2.626 293 G HA2 0.616 4.725 3.960 0.249 0.000 0.304 293 G HA3 0.616 4.725 3.960 0.249 0.000 0.304 293 G C -1.459 173.465 174.900 0.040 0.000 1.385 293 G CA -0.669 44.474 45.100 0.071 0.000 0.957 293 G HN 0.379 nan 8.290 nan 0.000 0.504 294 V N 3.815 123.744 119.914 0.025 0.000 2.532 294 V HA 0.328 4.598 4.120 0.249 0.000 0.294 294 V C -2.304 173.780 176.094 -0.016 0.000 1.036 294 V CA -1.420 60.874 62.300 -0.011 0.000 0.876 294 V CB 2.125 33.916 31.823 -0.054 0.000 1.012 294 V HN 0.675 nan 8.190 nan 0.000 0.432 295 P HA 0.215 nan 4.420 nan 0.000 0.264 295 P C -2.101 175.116 177.300 -0.137 0.000 1.193 295 P CA -1.129 61.874 63.100 -0.162 0.000 0.763 295 P CB 0.328 31.906 31.700 -0.203 0.000 0.810 296 P HA -0.174 nan 4.420 nan 0.000 0.220 296 P C 0.556 177.810 177.300 -0.076 0.000 1.144 296 P CA 1.447 64.502 63.100 -0.075 0.000 0.800 296 P CB -0.105 31.571 31.700 -0.040 0.000 0.772 297 D N -2.128 118.207 120.400 -0.109 0.000 2.395 297 D HA 0.043 4.833 4.640 0.249 0.000 0.226 297 D C 0.092 176.355 176.300 -0.061 0.000 1.146 297 D CA -0.336 53.619 54.000 -0.074 0.000 0.830 297 D CB -0.730 40.027 40.800 -0.073 0.000 0.958 297 D HN -0.140 nan 8.370 nan 0.000 0.501 298 S N 0.465 116.127 115.700 -0.063 0.000 2.552 298 S HA -0.001 4.619 4.470 0.249 0.000 0.289 298 S C 0.502 175.081 174.600 -0.035 0.000 1.304 298 S CA -0.316 57.855 58.200 -0.048 0.000 1.063 298 S CB 0.450 63.620 63.200 -0.051 0.000 0.848 298 S HN 0.177 nan 8.310 nan 0.000 0.499 299 Q N 2.432 122.217 119.800 -0.025 0.000 2.272 299 Q HA 0.289 4.778 4.340 0.249 0.000 0.192 299 Q C -0.221 175.769 176.000 -0.017 0.000 1.059 299 Q CA -0.487 55.306 55.803 -0.018 0.000 1.084 299 Q CB 0.136 28.868 28.738 -0.010 0.000 1.139 299 Q HN 0.629 nan 8.270 nan 0.000 0.593 300 N N 0.664 119.357 118.700 -0.011 0.000 2.499 300 N HA 0.238 5.127 4.740 0.249 0.000 0.281 300 N C -0.397 175.117 175.510 0.006 0.000 1.098 300 N CA -0.315 52.730 53.050 -0.008 0.000 0.979 300 N CB 0.411 38.895 38.487 -0.005 0.000 1.121 300 N HN 0.280 nan 8.380 nan 0.000 0.466 301 L N -0.832 120.402 121.223 0.017 0.000 2.479 301 L HA 0.677 5.167 4.340 0.249 0.000 0.249 301 L C 0.541 177.441 176.870 0.050 0.000 1.178 301 L CA -0.473 54.394 54.840 0.044 0.000 0.811 301 L CB 0.359 42.469 42.059 0.085 0.000 1.187 301 L HN 0.338 nan 8.230 nan 0.000 0.480 302 S N 0.791 116.521 115.700 0.051 0.000 2.605 302 S HA 0.865 5.485 4.470 0.249 0.000 0.308 302 S C -0.690 173.934 174.600 0.040 0.000 1.113 302 S CA -0.683 57.541 58.200 0.039 0.000 1.049 302 S CB 0.604 63.816 63.200 0.020 0.000 1.001 302 S HN 0.830 nan 8.310 nan 0.000 0.480 303 M N 3.216 122.842 119.600 0.044 0.000 2.618 303 M HA 0.604 5.234 4.480 0.249 0.000 0.281 303 M C -1.056 175.239 176.300 -0.008 0.000 1.267 303 M CA -0.728 54.576 55.300 0.007 0.000 0.845 303 M CB 1.148 33.755 32.600 0.012 0.000 1.732 303 M HN 0.385 nan 8.290 nan 0.000 0.461 304 N N 2.197 120.869 118.700 -0.046 0.000 2.419 304 N HA 0.382 5.272 4.740 0.249 0.000 0.264 304 N C -2.038 173.442 175.510 -0.050 0.000 1.031 304 N CA -1.500 51.525 53.050 -0.042 0.000 0.951 304 N CB 1.690 40.147 38.487 -0.050 0.000 1.101 304 N HN 0.600 nan 8.380 nan 0.000 0.488 305 P HA -0.097 nan 4.420 nan 0.000 0.234 305 P C 1.221 178.499 177.300 -0.037 0.000 1.167 305 P CA 0.574 63.665 63.100 -0.016 0.000 0.763 305 P CB 0.360 32.063 31.700 0.004 0.000 0.835 306 M N -0.522 119.049 119.600 -0.048 0.000 2.460 306 M HA -0.028 4.602 4.480 0.249 0.000 0.263 306 M C 1.946 178.197 176.300 -0.081 0.000 1.071 306 M CA 1.188 56.454 55.300 -0.056 0.000 1.096 306 M CB -0.678 31.891 32.600 -0.052 0.000 1.408 306 M HN -0.171 nan 8.290 nan 0.000 0.463 307 L N -0.882 120.275 121.223 -0.110 0.000 2.131 307 L HA -0.226 4.264 4.340 0.249 0.000 0.210 307 L C 1.982 178.763 176.870 -0.148 0.000 1.092 307 L CA 1.093 55.838 54.840 -0.158 0.000 0.759 307 L CB -0.652 41.266 42.059 -0.235 0.000 0.903 307 L HN 0.377 nan 8.230 nan 0.000 0.435 308 L N -1.298 119.861 121.223 -0.106 0.000 2.162 308 L HA -0.132 4.358 4.340 0.249 0.000 0.205 308 L C 2.398 179.238 176.870 -0.050 0.000 1.086 308 L CA 0.209 55.008 54.840 -0.068 0.000 0.778 308 L CB -0.304 41.747 42.059 -0.013 0.000 0.928 308 L HN 0.171 nan 8.230 nan 0.000 0.446 309 L N 0.241 121.437 121.223 -0.045 0.000 2.127 309 L HA -0.213 4.276 4.340 0.249 0.000 0.211 309 L C 2.688 179.533 176.870 -0.041 0.000 1.089 309 L CA 2.009 56.829 54.840 -0.034 0.000 0.757 309 L CB -0.441 41.599 42.059 -0.030 0.000 0.899 309 L HN 0.348 nan 8.230 nan 0.000 0.434 310 S N -1.683 113.981 115.700 -0.060 0.000 2.453 310 S HA 0.184 4.804 4.470 0.249 0.000 0.231 310 S C 1.555 176.115 174.600 -0.067 0.000 1.005 310 S CA 0.591 58.750 58.200 -0.068 0.000 0.949 310 S CB -0.062 63.083 63.200 -0.092 0.000 0.774 310 S HN 0.650 nan 8.310 nan 0.000 0.510 311 G N 0.438 109.199 108.800 -0.065 0.000 2.559 311 G HA2 -0.066 4.044 3.960 0.249 0.000 0.202 311 G HA3 -0.066 4.044 3.960 0.249 0.000 0.202 311 G C 0.050 174.915 174.900 -0.058 0.000 0.992 311 G CA -0.753 44.318 45.100 -0.048 0.000 0.764 311 G HN 0.400 nan 8.290 nan 0.000 0.525 312 R N 0.568 121.014 120.500 -0.091 0.000 2.738 312 R HA 0.529 5.019 4.340 0.249 0.000 0.268 312 R C -0.484 175.789 176.300 -0.045 0.000 1.062 312 R CA 0.576 56.612 56.100 -0.106 0.000 1.158 312 R CB 0.479 30.678 30.300 -0.168 0.000 1.046 312 R HN 0.112 nan 8.270 nan 0.000 0.493 313 T N 1.384 115.924 114.554 -0.024 0.000 2.812 313 T HA 0.247 4.746 4.350 0.249 0.000 0.282 313 T C -1.437 173.337 174.700 0.123 0.000 0.990 313 T CA -0.513 61.617 62.100 0.050 0.000 0.960 313 T CB 0.958 69.854 68.868 0.046 0.000 0.948 313 T HN 0.382 nan 8.240 nan 0.000 0.438 314 W N 5.196 126.466 121.300 -0.050 0.000 2.656 314 W HA 0.632 5.440 4.660 0.246 0.000 0.327 314 W C -0.776 175.716 176.519 -0.044 0.000 1.041 314 W CA -1.661 55.649 57.345 -0.057 0.000 1.229 314 W CB 1.001 30.425 29.460 -0.060 0.000 1.397 314 W HN 0.674 nan 8.180 nan 0.000 0.479 315 K N 3.679 124.155 120.400 0.128 0.000 2.536 315 K HA 0.911 5.381 4.320 0.249 0.000 0.269 315 K C -0.397 176.149 176.600 -0.090 0.000 0.965 315 K CA -1.123 55.145 56.287 -0.032 0.000 0.860 315 K CB 1.909 34.416 32.500 0.012 0.000 1.423 315 K HN 0.499 nan 8.250 nan 0.000 0.438 316 G N -0.286 108.437 108.800 -0.127 0.000 2.818 316 G HA2 0.877 4.987 3.960 0.249 0.000 0.286 316 G HA3 0.877 4.987 3.960 0.249 0.000 0.286 316 G C -1.582 173.266 174.900 -0.088 0.000 1.364 316 G CA -0.656 44.376 45.100 -0.113 0.000 0.938 316 G HN 0.812 nan 8.290 nan 0.000 0.490 317 A N -1.024 121.752 122.820 -0.074 0.000 2.566 317 A HA 0.717 5.187 4.320 0.249 0.000 0.290 317 A C -1.649 175.909 177.584 -0.043 0.000 1.071 317 A CA -0.566 51.430 52.037 -0.069 0.000 0.658 317 A CB 0.730 19.699 19.000 -0.052 0.000 1.285 317 A HN 0.735 nan 8.150 nan 0.000 0.427 318 I N 0.146 120.701 120.570 -0.025 0.000 2.493 318 I HA 0.520 4.839 4.170 0.249 0.000 0.298 318 I C 0.122 176.389 176.117 0.251 0.000 0.998 318 I CA -0.391 60.962 61.300 0.087 0.000 1.137 318 I CB 1.398 39.383 38.000 -0.025 0.000 1.310 318 I HN 0.794 nan 8.210 nan 0.000 0.445 319 F N 5.954 126.010 119.950 0.177 0.000 3.067 319 F HA -0.262 4.418 4.527 0.256 0.000 0.279 319 F C 1.254 177.139 175.800 0.142 0.000 0.945 319 F CA 0.921 59.031 58.000 0.184 0.000 0.948 319 F CB -1.128 37.884 39.000 0.021 0.000 0.898 319 F HN 0.842 nan 8.300 nan 0.000 0.746 320 G N 0.009 108.794 108.800 -0.024 0.000 2.200 320 G HA2 0.040 4.150 3.960 0.249 0.000 0.267 320 G HA3 0.040 4.150 3.960 0.249 0.000 0.267 320 G C 2.186 176.837 174.900 -0.415 0.000 0.993 320 G CA 1.236 46.182 45.100 -0.256 0.000 0.701 320 G HN 2.354 nan 8.290 nan 0.000 0.524 321 G N -2.142 106.563 108.800 -0.158 0.000 2.162 321 G HA2 -0.212 3.898 3.960 0.249 0.000 0.260 321 G HA3 -0.212 3.898 3.960 0.249 0.000 0.260 321 G C 0.311 175.166 174.900 -0.074 0.000 0.976 321 G CA 0.479 45.505 45.100 -0.124 0.000 0.655 321 G HN 1.141 nan 8.290 nan 0.000 0.533 322 F N 1.648 121.627 119.950 0.049 0.000 2.456 322 F HA 0.405 5.072 4.527 0.233 0.000 0.358 322 F C 1.327 177.238 175.800 0.186 0.000 1.095 322 F CA -0.454 57.595 58.000 0.081 0.000 1.216 322 F CB 0.834 39.827 39.000 -0.012 0.000 1.125 322 F HN -0.084 nan 8.300 nan 0.000 0.549 323 K N 2.619 123.222 120.400 0.337 0.000 2.395 323 K HA 0.028 4.497 4.320 0.249 0.000 0.283 323 K C 1.215 177.963 176.600 0.248 0.000 1.068 323 K CA 0.222 56.647 56.287 0.229 0.000 1.039 323 K CB 0.508 33.104 32.500 0.160 0.000 0.924 323 K HN 0.814 nan 8.250 nan 0.000 0.468 324 S N 3.514 119.339 115.700 0.208 0.000 2.353 324 S HA -0.253 4.367 4.470 0.249 0.000 0.222 324 S C 1.910 176.581 174.600 0.119 0.000 1.035 324 S CA 1.099 59.417 58.200 0.198 0.000 1.025 324 S CB -0.108 63.013 63.200 -0.130 0.000 0.902 324 S HN 0.646 nan 8.310 nan 0.000 0.440 325 K N 1.040 121.469 120.400 0.049 0.000 2.148 325 K HA -0.096 4.374 4.320 0.249 0.000 0.204 325 K C 1.452 178.080 176.600 0.048 0.000 1.050 325 K CA 1.517 57.823 56.287 0.032 0.000 0.942 325 K CB -0.193 32.313 32.500 0.009 0.000 0.724 325 K HN 0.299 nan 8.250 nan 0.000 0.446 326 D N -0.381 120.058 120.400 0.064 0.000 2.149 326 D HA -0.069 4.720 4.640 0.249 0.000 0.201 326 D C 1.791 178.122 176.300 0.053 0.000 0.972 326 D CA 1.153 55.190 54.000 0.062 0.000 0.835 326 D CB 0.030 40.878 40.800 0.080 0.000 0.966 326 D HN 0.115 nan 8.370 nan 0.000 0.476 327 S N -0.187 115.549 115.700 0.059 0.000 2.404 327 S HA -0.022 4.598 4.470 0.249 0.000 0.223 327 S C 2.354 176.893 174.600 -0.100 0.000 1.040 327 S CA 0.081 58.246 58.200 -0.058 0.000 0.957 327 S CB -0.119 62.980 63.200 -0.168 0.000 0.826 327 S HN 0.030 nan 8.310 nan 0.000 0.491 328 V N 3.348 123.267 119.914 0.008 0.000 2.250 328 V HA -0.175 4.095 4.120 0.249 0.000 0.250 328 V C -0.729 175.378 176.094 0.022 0.000 1.060 328 V CA 2.104 64.431 62.300 0.044 0.000 1.030 328 V CB -1.734 30.164 31.823 0.124 0.000 0.643 328 V HN 0.341 nan 8.190 nan 0.000 0.445 329 P HA -0.122 nan 4.420 nan 0.000 0.217 329 P C 1.602 178.916 177.300 0.024 0.000 1.150 329 P CA 1.355 64.469 63.100 0.024 0.000 0.832 329 P CB -0.068 31.646 31.700 0.023 0.000 0.787 330 K N -0.518 119.892 120.400 0.016 0.000 2.097 330 K HA -0.061 4.409 4.320 0.249 0.000 0.206 330 K C 2.047 178.679 176.600 0.053 0.000 1.049 330 K CA 1.130 57.434 56.287 0.029 0.000 0.933 330 K CB -0.693 31.824 32.500 0.027 0.000 0.717 330 K HN 0.188 nan 8.250 nan 0.000 0.442 331 L N 0.566 121.809 121.223 0.033 0.000 2.093 331 L HA -0.162 4.328 4.340 0.249 0.000 0.208 331 L C 2.358 179.347 176.870 0.198 0.000 1.085 331 L CA 0.739 55.665 54.840 0.143 0.000 0.755 331 L CB -0.476 41.602 42.059 0.032 0.000 0.904 331 L HN -0.037 nan 8.230 nan 0.000 0.435 332 V N 0.190 120.162 119.914 0.098 0.000 2.343 332 V HA -0.278 3.991 4.120 0.249 0.000 0.247 332 V C 2.797 178.933 176.094 0.070 0.000 1.051 332 V CA 1.787 64.140 62.300 0.088 0.000 1.036 332 V CB -0.831 31.023 31.823 0.052 0.000 0.654 332 V HN 0.471 nan 8.190 nan 0.000 0.451 333 A N -0.018 122.822 122.820 0.033 0.000 1.908 333 A HA -0.286 4.184 4.320 0.249 0.000 0.218 333 A C 1.980 179.526 177.584 -0.063 0.000 1.181 333 A CA 2.209 54.242 52.037 -0.006 0.000 0.627 333 A CB -0.709 18.294 19.000 0.005 0.000 0.818 333 A HN 0.538 nan 8.150 nan 0.000 0.445 334 D N -1.240 119.130 120.400 -0.050 0.000 2.123 334 D HA -0.136 4.654 4.640 0.249 0.000 0.196 334 D C 1.572 177.562 176.300 -0.517 0.000 0.992 334 D CA 1.283 55.187 54.000 -0.159 0.000 0.833 334 D CB -0.431 40.407 40.800 0.063 0.000 0.954 334 D HN 0.488 nan 8.370 nan 0.000 0.455 335 F N 0.858 120.356 119.950 -0.753 0.000 2.146 335 F HA -0.150 4.538 4.527 0.269 0.000 0.298 335 F C 2.062 177.590 175.800 -0.453 0.000 1.096 335 F CA 1.078 58.545 58.000 -0.888 0.000 1.275 335 F CB -0.107 38.573 39.000 -0.533 0.000 1.008 335 F HN -0.175 nan 8.300 nan 0.000 0.480 336 M N 0.261 119.671 119.600 -0.317 0.000 2.296 336 M HA -0.002 4.628 4.480 0.249 0.000 0.265 336 M C 2.241 178.352 176.300 -0.315 0.000 1.064 336 M CA 1.292 56.408 55.300 -0.307 0.000 1.109 336 M CB -1.894 30.642 32.600 -0.108 0.000 1.396 336 M HN 0.305 nan 8.290 nan 0.000 0.430 337 A N -0.405 122.246 122.820 -0.283 0.000 2.238 337 A HA 0.042 4.512 4.320 0.249 0.000 0.208 337 A C 0.849 178.275 177.584 -0.264 0.000 1.177 337 A CA 0.360 52.266 52.037 -0.218 0.000 0.804 337 A CB -0.268 18.643 19.000 -0.149 0.000 0.823 337 A HN 0.436 nan 8.150 nan 0.000 0.482 338 K N -1.424 118.728 120.400 -0.413 0.000 3.192 338 K HA -0.162 4.308 4.320 0.249 0.000 0.278 338 K C 0.697 177.124 176.600 -0.288 0.000 1.164 338 K CA 1.255 57.305 56.287 -0.395 0.000 0.816 338 K CB -1.887 30.454 32.500 -0.265 0.000 1.256 338 K HN 0.630 nan 8.250 nan 0.000 0.497 339 K N -0.395 119.799 120.400 -0.344 0.000 2.305 339 K HA 0.053 4.523 4.320 0.249 0.000 0.199 339 K C 0.408 177.009 176.600 0.002 0.000 1.047 339 K CA 1.239 57.435 56.287 -0.151 0.000 0.976 339 K CB 0.064 32.516 32.500 -0.080 0.000 0.765 339 K HN 0.352 nan 8.250 nan 0.000 0.474 340 F N -1.985 117.968 119.950 0.006 0.000 2.668 340 F HA 0.646 5.341 4.527 0.280 0.000 0.309 340 F C -1.395 174.430 175.800 0.041 0.000 1.117 340 F CA -1.928 56.097 58.000 0.041 0.000 0.951 340 F CB 0.835 39.871 39.000 0.060 0.000 1.323 340 F HN -0.305 nan 8.300 nan 0.000 0.451 341 A N 1.699 124.718 122.820 0.332 0.000 2.337 341 A HA 0.785 5.255 4.320 0.249 0.000 0.329 341 A C -0.375 177.365 177.584 0.259 0.000 1.146 341 A CA -0.728 51.472 52.037 0.273 0.000 0.800 341 A CB 1.189 20.277 19.000 0.147 0.000 1.220 341 A HN 0.996 nan 8.150 nan 0.000 0.472 342 L N 0.460 121.822 121.223 0.230 0.000 2.556 342 L HA 0.084 4.574 4.340 0.249 0.000 0.226 342 L C 1.195 178.079 176.870 0.022 0.000 1.089 342 L CA 0.124 54.958 54.840 -0.010 0.000 0.864 342 L CB -0.044 41.844 42.059 -0.285 0.000 1.067 342 L HN 0.711 nan 8.230 nan 0.000 0.477 343 D N 1.194 121.638 120.400 0.073 0.000 2.133 343 D HA -0.160 4.630 4.640 0.249 0.000 0.195 343 D C -0.549 175.775 176.300 0.039 0.000 0.997 343 D CA 1.496 55.525 54.000 0.048 0.000 0.840 343 D CB -1.174 39.660 40.800 0.056 0.000 0.947 343 D HN 0.247 nan 8.370 nan 0.000 0.452 344 P HA -0.101 nan 4.420 nan 0.000 0.218 344 P C 1.598 178.930 177.300 0.053 0.000 1.146 344 P CA 0.822 63.954 63.100 0.054 0.000 0.813 344 P CB -0.101 31.642 31.700 0.072 0.000 0.778 345 L N -2.062 119.193 121.223 0.053 0.000 2.418 345 L HA 0.066 4.556 4.340 0.249 0.000 0.218 345 L C 1.100 177.995 176.870 0.042 0.000 1.125 345 L CA 0.186 55.059 54.840 0.055 0.000 0.835 345 L CB -0.377 41.721 42.059 0.065 0.000 0.953 345 L HN -0.091 nan 8.230 nan 0.000 0.454 346 I N 0.676 121.262 120.570 0.026 0.000 2.291 346 I HA 0.031 4.351 4.170 0.249 0.000 0.290 346 I C 1.222 177.347 176.117 0.012 0.000 1.050 346 I CA -0.048 61.265 61.300 0.021 0.000 1.245 346 I CB 1.335 39.337 38.000 0.003 0.000 1.405 346 I HN 0.086 nan 8.210 nan 0.000 0.478 347 T N 0.499 115.082 114.554 0.049 0.000 3.014 347 T HA 0.200 4.700 4.350 0.249 0.000 0.250 347 T C 0.351 174.885 174.700 -0.276 0.000 1.060 347 T CA 0.267 62.350 62.100 -0.029 0.000 1.040 347 T CB 0.002 68.946 68.868 0.126 0.000 0.971 347 T HN 0.496 nan 8.240 nan 0.000 0.497 348 H N -0.398 118.656 119.070 -0.026 0.000 2.974 348 H HA 0.708 5.409 4.556 0.241 0.000 0.366 348 H C -1.542 173.762 175.328 -0.040 0.000 1.155 348 H CA -0.746 55.282 56.048 -0.034 0.000 1.186 348 H CB 2.280 32.015 29.762 -0.044 0.000 1.799 348 H HN 0.036 nan 8.280 nan 0.000 0.541 349 V N 4.214 124.161 119.914 0.055 0.000 2.525 349 V HA 0.428 4.698 4.120 0.249 0.000 0.299 349 V C -0.721 175.373 176.094 0.001 0.000 1.034 349 V CA -0.591 61.717 62.300 0.015 0.000 0.863 349 V CB 1.663 33.483 31.823 -0.004 0.000 0.999 349 V HN 0.512 nan 8.190 nan 0.000 0.423 350 L N 6.144 127.352 121.223 -0.025 0.000 2.388 350 L HA 0.609 5.098 4.340 0.249 0.000 0.264 350 L C -2.472 174.349 176.870 -0.081 0.000 0.998 350 L CA -1.981 52.829 54.840 -0.049 0.000 0.817 350 L CB 3.402 45.422 42.059 -0.064 0.000 1.338 350 L HN 0.385 nan 8.230 nan 0.000 0.414 351 P HA -0.071 nan 4.420 nan 0.000 0.267 351 P C 0.646 177.853 177.300 -0.155 0.000 1.200 351 P CA -0.110 62.930 63.100 -0.099 0.000 0.772 351 P CB 0.665 32.325 31.700 -0.067 0.000 0.855 352 F N 3.430 123.128 119.950 -0.421 0.000 2.111 352 F HA -0.264 4.411 4.527 0.246 0.000 0.300 352 F C 1.670 177.281 175.800 -0.316 0.000 1.088 352 F CA 2.055 59.732 58.000 -0.539 0.000 1.243 352 F CB -0.803 37.643 39.000 -0.923 0.000 0.996 352 F HN 0.286 nan 8.300 nan 0.000 0.483 353 E N 0.105 120.072 120.200 -0.388 0.000 2.331 353 E HA -0.161 4.339 4.350 0.249 0.000 0.199 353 E C 1.322 177.719 176.600 -0.338 0.000 1.008 353 E CA 1.136 57.292 56.400 -0.406 0.000 0.843 353 E CB -0.303 29.295 29.700 -0.169 0.000 0.761 353 E HN 0.417 nan 8.360 nan 0.000 0.507 354 K N 0.229 120.463 120.400 -0.277 0.000 2.577 354 K HA 0.206 4.675 4.320 0.249 0.000 0.210 354 K C 1.276 177.748 176.600 -0.214 0.000 1.048 354 K CA -0.192 55.978 56.287 -0.195 0.000 1.188 354 K CB 0.099 32.524 32.500 -0.125 0.000 0.910 354 K HN 0.126 nan 8.250 nan 0.000 0.483 355 I N 1.131 121.490 120.570 -0.351 0.000 2.113 355 I HA -0.452 3.868 4.170 0.249 0.000 0.242 355 I C 1.510 177.578 176.117 -0.083 0.000 1.064 355 I CA 1.729 62.826 61.300 -0.338 0.000 1.320 355 I CB 0.065 37.668 38.000 -0.662 0.000 1.028 355 I HN 0.362 nan 8.210 nan 0.000 0.406 356 N N 0.730 119.391 118.700 -0.065 0.000 2.149 356 N HA -0.251 4.638 4.740 0.249 0.000 0.188 356 N C 1.742 177.296 175.510 0.073 0.000 1.019 356 N CA 1.840 54.928 53.050 0.063 0.000 0.857 356 N CB -0.401 38.102 38.487 0.026 0.000 0.997 356 N HN 0.582 nan 8.380 nan 0.000 0.426 357 E N 0.200 120.398 120.200 -0.003 0.000 2.085 357 E HA -0.121 4.378 4.350 0.249 0.000 0.194 357 E C 2.081 178.663 176.600 -0.029 0.000 0.994 357 E CA 1.097 57.487 56.400 -0.017 0.000 0.801 357 E CB -0.291 29.383 29.700 -0.044 0.000 0.743 357 E HN 0.412 nan 8.360 nan 0.000 0.453 358 G N 0.225 108.994 108.800 -0.051 0.000 2.442 358 G HA2 -0.256 3.854 3.960 0.249 0.000 0.219 358 G HA3 -0.256 3.854 3.960 0.249 0.000 0.219 358 G C 1.222 176.029 174.900 -0.155 0.000 1.141 358 G CA 0.587 45.609 45.100 -0.131 0.000 0.763 358 G HN 0.144 nan 8.290 nan 0.000 0.554 359 F N 1.542 121.434 119.950 -0.096 0.000 2.186 359 F HA 0.028 4.713 4.527 0.262 0.000 0.299 359 F C 2.463 178.246 175.800 -0.030 0.000 1.090 359 F CA 1.265 59.248 58.000 -0.028 0.000 1.307 359 F CB -0.117 38.924 39.000 0.068 0.000 1.019 359 F HN 0.060 nan 8.300 nan 0.000 0.489 360 D N 0.401 120.870 120.400 0.115 0.000 2.133 360 D HA -0.199 4.591 4.640 0.249 0.000 0.195 360 D C 2.454 178.736 176.300 -0.029 0.000 0.997 360 D CA 1.270 55.293 54.000 0.038 0.000 0.840 360 D CB -0.681 40.127 40.800 0.014 0.000 0.947 360 D HN 0.252 nan 8.370 nan 0.000 0.452 361 L N 0.068 121.235 121.223 -0.095 0.000 2.083 361 L HA -0.157 4.333 4.340 0.249 0.000 0.209 361 L C 2.457 179.229 176.870 -0.163 0.000 1.083 361 L CA 0.451 55.182 54.840 -0.183 0.000 0.752 361 L CB -0.286 41.577 42.059 -0.327 0.000 0.899 361 L HN 0.075 nan 8.230 nan 0.000 0.433 362 L N -0.121 121.007 121.223 -0.158 0.000 2.005 362 L HA -0.175 4.314 4.340 0.249 0.000 0.207 362 L C 2.710 179.547 176.870 -0.055 0.000 1.072 362 L CA 1.627 56.383 54.840 -0.141 0.000 0.744 362 L CB -0.359 41.561 42.059 -0.232 0.000 0.895 362 L HN 0.043 nan 8.230 nan 0.000 0.433 363 R N -0.350 120.145 120.500 -0.008 0.000 2.120 363 R HA -0.121 4.368 4.340 0.249 0.000 0.234 363 R C 2.428 178.734 176.300 0.010 0.000 1.123 363 R CA 1.436 57.552 56.100 0.027 0.000 0.975 363 R CB -0.593 29.743 30.300 0.060 0.000 0.866 363 R HN 0.682 nan 8.270 nan 0.000 0.446 364 S N -0.920 114.774 115.700 -0.010 0.000 2.436 364 S HA 0.034 4.653 4.470 0.249 0.000 0.228 364 S C 1.604 176.196 174.600 -0.013 0.000 1.014 364 S CA 0.774 58.967 58.200 -0.012 0.000 0.950 364 S CB 0.343 63.527 63.200 -0.026 0.000 0.784 364 S HN 0.512 nan 8.310 nan 0.000 0.504 365 G N 1.202 109.987 108.800 -0.024 0.000 2.175 365 G HA2 -0.332 3.778 3.960 0.249 0.000 0.244 365 G HA3 -0.332 3.778 3.960 0.249 0.000 0.244 365 G C 0.573 175.459 174.900 -0.023 0.000 0.982 365 G CA 0.603 45.693 45.100 -0.016 0.000 0.641 365 G HN 0.636 nan 8.290 nan 0.000 0.527 366 E N 0.804 120.976 120.200 -0.046 0.000 2.150 366 E HA 0.046 4.546 4.350 0.249 0.000 0.193 366 E C 1.564 178.158 176.600 -0.011 0.000 0.985 366 E CA 1.298 57.679 56.400 -0.032 0.000 0.814 366 E CB -0.089 29.579 29.700 -0.052 0.000 0.752 366 E HN 0.794 nan 8.360 nan 0.000 0.466 367 S N -0.659 114.983 115.700 -0.097 0.000 2.608 367 S HA 0.282 4.902 4.470 0.249 0.000 0.291 367 S C 1.074 175.687 174.600 0.021 0.000 1.146 367 S CA -1.002 57.181 58.200 -0.030 0.000 1.043 367 S CB 1.464 64.526 63.200 -0.229 0.000 1.037 367 S HN 0.120 nan 8.310 nan 0.000 0.520 368 I N -0.027 120.588 120.570 0.075 0.000 2.400 368 I HA 0.261 4.581 4.170 0.249 0.000 0.248 368 I C 0.921 177.055 176.117 0.030 0.000 1.109 368 I CA 0.994 62.325 61.300 0.052 0.000 1.425 368 I CB -0.475 37.565 38.000 0.066 0.000 1.094 368 I HN 0.591 nan 8.210 nan 0.000 0.425 369 R N 0.272 120.798 120.500 0.044 0.000 2.522 369 R HA 0.335 4.825 4.340 0.249 0.000 0.273 369 R C -1.325 174.988 176.300 0.022 0.000 1.133 369 R CA -0.289 55.818 56.100 0.011 0.000 0.969 369 R CB 1.433 31.747 30.300 0.024 0.000 1.235 369 R HN -0.100 nan 8.270 nan 0.000 0.433 370 T N 4.648 119.176 114.554 -0.044 0.000 2.795 370 T HA 0.545 5.045 4.350 0.249 0.000 0.282 370 T C 0.283 174.960 174.700 -0.038 0.000 0.980 370 T CA -0.452 61.627 62.100 -0.035 0.000 1.012 370 T CB 0.733 69.528 68.868 -0.122 0.000 0.936 370 T HN 0.236 nan 8.240 nan 0.000 0.457 371 I N 4.140 124.704 120.570 -0.010 0.000 2.377 371 I HA 0.386 4.705 4.170 0.249 0.000 0.293 371 I C -0.121 175.982 176.117 -0.022 0.000 0.987 371 I CA -0.723 60.574 61.300 -0.005 0.000 1.185 371 I CB 1.403 39.406 38.000 0.005 0.000 1.341 371 I HN 0.459 nan 8.210 nan 0.000 0.455 372 L N 5.875 127.085 121.223 -0.021 0.000 2.295 372 L HA 0.487 4.976 4.340 0.249 0.000 0.285 372 L C 0.395 177.202 176.870 -0.105 0.000 1.035 372 L CA -0.478 54.311 54.840 -0.084 0.000 0.806 372 L CB 1.744 43.743 42.059 -0.099 0.000 1.214 372 L HN 0.645 nan 8.230 nan 0.000 0.426 373 T N -1.225 113.234 114.554 -0.160 0.000 2.888 373 T HA 0.686 5.186 4.350 0.249 0.000 0.284 373 T C -0.382 174.163 174.700 -0.259 0.000 1.017 373 T CA -0.609 61.434 62.100 -0.095 0.000 1.022 373 T CB 1.534 70.397 68.868 -0.009 0.000 1.013 373 T HN 0.103 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.944 119.950 -0.010 0.000 2.286 374 F HA 0.000 4.674 4.527 0.245 0.000 0.279 374 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 374 F CB 0.000 38.915 39.000 -0.142 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574