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 1n92_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 IVGVPPDSQN 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 -0.027 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 T N 0.210 114.741 114.554 -0.039 0.000 2.971 2 T HA 0.663 5.122 4.350 0.183 0.000 0.252 2 T C 0.767 175.426 174.700 -0.069 0.000 1.022 2 T CA 0.632 62.687 62.100 -0.074 0.000 0.980 2 T CB 0.264 69.052 68.868 -0.134 0.000 1.044 2 T HN 0.721 nan 8.240 nan 0.000 0.501 3 A N 1.092 123.886 122.820 -0.044 0.000 2.567 3 A HA 0.490 4.919 4.320 0.183 0.000 0.240 3 A C 1.803 179.363 177.584 -0.041 0.000 1.053 3 A CA 0.493 52.507 52.037 -0.039 0.000 0.755 3 A CB -1.142 17.843 19.000 -0.025 0.000 0.978 3 A HN 1.524 nan 8.150 nan 0.000 0.507 4 G N 1.681 110.455 108.800 -0.043 0.000 2.184 4 G HA2 -0.250 3.820 3.960 0.183 0.000 0.264 4 G HA3 -0.250 3.820 3.960 0.183 0.000 0.264 4 G C 0.246 175.120 174.900 -0.043 0.000 0.975 4 G CA 1.004 46.080 45.100 -0.040 0.000 0.642 4 G HN 0.890 nan 8.290 nan 0.000 0.536 5 K N -0.021 120.347 120.400 -0.053 0.000 2.208 5 K HA 0.626 5.056 4.320 0.183 0.000 0.247 5 K C 0.332 176.890 176.600 -0.069 0.000 0.953 5 K CA -1.006 55.249 56.287 -0.054 0.000 0.837 5 K CB 2.720 35.187 32.500 -0.054 0.000 1.131 5 K HN 0.009 nan 8.250 nan 0.000 0.431 6 V N 3.556 123.437 119.914 -0.055 0.000 2.540 6 V HA 0.002 4.231 4.120 0.183 0.000 0.297 6 V C 0.388 176.434 176.094 -0.081 0.000 1.024 6 V CA 0.351 62.618 62.300 -0.056 0.000 1.105 6 V CB -0.113 31.693 31.823 -0.028 0.000 0.938 6 V HN 0.559 nan 8.190 nan 0.000 0.482 7 I N 5.794 126.294 120.570 -0.115 0.000 2.353 7 I HA 0.344 4.624 4.170 0.183 0.000 0.293 7 I C 0.308 176.383 176.117 -0.070 0.000 0.992 7 I CA -0.470 60.730 61.300 -0.167 0.000 1.268 7 I CB 1.189 38.953 38.000 -0.395 0.000 1.387 7 I HN 0.550 nan 8.210 nan 0.000 0.478 8 K N 6.223 126.601 120.400 -0.036 0.000 2.211 8 K HA 0.554 4.983 4.320 0.183 0.000 0.275 8 K C -0.753 175.879 176.600 0.054 0.000 1.024 8 K CA -0.474 55.828 56.287 0.025 0.000 0.887 8 K CB 1.357 33.878 32.500 0.034 0.000 1.084 8 K HN 0.771 nan 8.250 nan 0.000 0.463 9 C N -0.119 119.245 119.300 0.107 0.000 3.336 9 C HA 0.503 5.073 4.460 0.183 0.000 0.339 9 C C -0.962 174.133 174.990 0.174 0.000 1.468 9 C CA -1.312 57.804 59.018 0.165 0.000 1.287 9 C CB 1.018 28.919 27.740 0.267 0.000 1.682 9 C HN 0.820 nan 8.230 nan 0.000 0.451 10 K N 0.976 121.501 120.400 0.208 0.000 2.276 10 K HA 0.670 5.100 4.320 0.183 0.000 0.283 10 K C -0.135 176.650 176.600 0.309 0.000 1.044 10 K CA 0.312 56.752 56.287 0.254 0.000 0.944 10 K CB 0.995 33.685 32.500 0.316 0.000 1.012 10 K HN 1.069 nan 8.250 nan 0.000 0.472 11 A N 2.227 125.220 122.820 0.288 0.000 2.532 11 A HA 0.759 5.189 4.320 0.183 0.000 0.290 11 A C -1.586 176.173 177.584 0.292 0.000 1.143 11 A CA -0.823 51.406 52.037 0.320 0.000 0.728 11 A CB 1.702 20.740 19.000 0.063 0.000 1.317 11 A HN 0.685 nan 8.150 nan 0.000 0.414 12 A N 0.679 123.693 122.820 0.324 0.000 2.273 12 A HA 0.595 5.024 4.320 0.183 0.000 0.320 12 A C -0.613 177.043 177.584 0.119 0.000 1.358 12 A CA -0.333 51.771 52.037 0.112 0.000 0.910 12 A CB -0.105 18.819 19.000 -0.126 0.000 1.159 12 A HN 1.065 nan 8.150 nan 0.000 0.526 13 V N 3.432 123.359 119.914 0.022 0.000 2.439 13 V HA 0.302 4.531 4.120 0.183 0.000 0.282 13 V C -0.190 175.793 176.094 -0.185 0.000 1.039 13 V CA -0.470 61.703 62.300 -0.212 0.000 0.913 13 V CB 1.392 32.882 31.823 -0.554 0.000 0.983 13 V HN 0.767 nan 8.190 nan 0.000 0.460 14 L N 4.758 125.860 121.223 -0.202 0.000 2.264 14 L HA 0.414 4.864 4.340 0.183 0.000 0.287 14 L C 0.096 176.816 176.870 -0.250 0.000 1.039 14 L CA 0.252 54.948 54.840 -0.240 0.000 0.829 14 L CB 0.710 42.614 42.059 -0.259 0.000 1.211 14 L HN 0.729 nan 8.230 nan 0.000 0.427 15 W N 3.025 124.282 121.300 -0.072 0.000 2.518 15 W HA 0.083 4.853 4.660 0.183 0.000 0.273 15 W C 0.696 177.187 176.519 -0.048 0.000 1.247 15 W CA 0.398 57.720 57.345 -0.039 0.000 1.288 15 W CB 0.288 29.728 29.460 -0.032 0.000 1.107 15 W HN 0.590 nan 8.180 nan 0.000 0.586 16 E N -0.041 120.222 120.200 0.105 0.000 2.416 16 E HA 0.154 4.613 4.350 0.183 0.000 0.280 16 E C -0.970 175.597 176.600 -0.054 0.000 1.055 16 E CA -1.014 55.405 56.400 0.033 0.000 0.825 16 E CB 0.837 30.569 29.700 0.053 0.000 1.312 16 E HN 0.113 nan 8.360 nan 0.000 0.452 17 E N 1.262 121.429 120.200 -0.055 0.000 2.404 17 E HA 0.114 4.574 4.350 0.183 0.000 0.261 17 E C -0.601 175.943 176.600 -0.093 0.000 1.074 17 E CA -0.400 55.949 56.400 -0.086 0.000 0.917 17 E CB 0.502 30.170 29.700 -0.054 0.000 0.965 17 E HN 0.582 nan 8.360 nan 0.000 0.433 18 K N 0.224 120.553 120.400 -0.117 0.000 3.129 18 K HA -0.149 4.280 4.320 0.183 0.000 0.273 18 K C -0.886 175.648 176.600 -0.110 0.000 1.123 18 K CA 0.774 57.002 56.287 -0.097 0.000 0.800 18 K CB -0.937 31.530 32.500 -0.055 0.000 1.238 18 K HN 0.468 nan 8.250 nan 0.000 0.492 19 K N -0.221 120.078 120.400 -0.170 0.000 2.435 19 K HA 0.460 4.890 4.320 0.183 0.000 0.251 19 K C -2.642 173.792 176.600 -0.277 0.000 0.954 19 K CA -2.252 53.936 56.287 -0.164 0.000 0.820 19 K CB 1.404 33.839 32.500 -0.107 0.000 1.292 19 K HN -0.252 nan 8.250 nan 0.000 0.436 20 P HA 0.080 nan 4.420 nan 0.000 0.269 20 P C -0.379 176.749 177.300 -0.286 0.000 1.217 20 P CA -0.001 62.970 63.100 -0.215 0.000 0.783 20 P CB 0.202 31.854 31.700 -0.080 0.000 0.898 21 F N -0.154 119.683 119.950 -0.187 0.000 2.518 21 F HA 0.147 4.783 4.527 0.182 0.000 0.359 21 F C 1.517 177.262 175.800 -0.092 0.000 1.118 21 F CA 0.521 58.417 58.000 -0.173 0.000 1.287 21 F CB 0.269 39.105 39.000 -0.273 0.000 1.132 21 F HN 0.091 nan 8.300 nan 0.000 0.587 22 S N 4.387 120.179 115.700 0.154 0.000 2.422 22 S HA 0.442 5.021 4.470 0.183 0.000 0.308 22 S C -0.389 174.277 174.600 0.110 0.000 1.097 22 S CA -0.830 57.464 58.200 0.157 0.000 1.099 22 S CB -0.208 63.187 63.200 0.325 0.000 0.976 22 S HN 0.397 nan 8.310 nan 0.000 0.471 23 I N 6.417 127.011 120.570 0.040 0.000 2.329 23 I HA 0.278 4.558 4.170 0.183 0.000 0.295 23 I C 0.575 176.735 176.117 0.073 0.000 1.109 23 I CA 0.186 61.488 61.300 0.004 0.000 1.297 23 I CB -0.559 37.379 38.000 -0.105 0.000 1.433 23 I HN 0.787 nan 8.210 nan 0.000 0.509 24 E N 4.609 124.879 120.200 0.116 0.000 2.442 24 E HA 0.430 4.890 4.350 0.183 0.000 0.271 24 E C -1.116 175.567 176.600 0.138 0.000 1.002 24 E CA -1.011 55.467 56.400 0.130 0.000 0.864 24 E CB 1.469 31.267 29.700 0.164 0.000 1.573 24 E HN 0.380 nan 8.360 nan 0.000 0.456 25 E N 1.050 121.327 120.200 0.129 0.000 2.289 25 E HA 0.331 4.790 4.350 0.183 0.000 0.278 25 E C -0.538 176.136 176.600 0.123 0.000 1.032 25 E CA -0.701 55.773 56.400 0.122 0.000 0.854 25 E CB 1.257 31.018 29.700 0.102 0.000 1.046 25 E HN 0.440 nan 8.360 nan 0.000 0.409 26 V N 0.829 120.814 119.914 0.118 0.000 3.001 26 V HA 0.563 4.793 4.120 0.183 0.000 0.314 26 V C -0.732 175.438 176.094 0.127 0.000 1.099 26 V CA -0.966 61.405 62.300 0.118 0.000 0.989 26 V CB 1.853 33.730 31.823 0.089 0.000 1.040 26 V HN 0.708 nan 8.190 nan 0.000 0.434 27 E N 1.343 121.622 120.200 0.132 0.000 2.156 27 E HA 0.625 5.084 4.350 0.183 0.000 0.279 27 E C -1.326 175.359 176.600 0.141 0.000 0.965 27 E CA -0.739 55.724 56.400 0.106 0.000 0.789 27 E CB 2.256 31.999 29.700 0.072 0.000 1.098 27 E HN 0.612 nan 8.360 nan 0.000 0.397 28 V N 2.773 122.742 119.914 0.092 0.000 2.334 28 V HA 0.379 4.609 4.120 0.183 0.000 0.281 28 V C 0.332 176.400 176.094 -0.043 0.000 1.016 28 V CA -0.783 61.545 62.300 0.047 0.000 0.832 28 V CB 1.013 32.893 31.823 0.095 0.000 0.999 28 V HN 0.809 nan 8.190 nan 0.000 0.439 29 A N 8.508 131.284 122.820 -0.073 0.000 2.406 29 A HA 0.601 5.031 4.320 0.183 0.000 0.243 29 A C -2.028 175.509 177.584 -0.078 0.000 1.082 29 A CA -0.921 51.075 52.037 -0.067 0.000 0.786 29 A CB -0.152 18.809 19.000 -0.065 0.000 1.029 29 A HN 0.636 nan 8.150 nan 0.000 0.495 30 P HA 0.224 nan 4.420 nan 0.000 0.272 30 P C -2.710 174.554 177.300 -0.060 0.000 1.230 30 P CA -1.284 61.778 63.100 -0.063 0.000 0.788 30 P CB -0.311 31.357 31.700 -0.054 0.000 0.949 31 P HA 0.148 nan 4.420 nan 0.000 0.271 31 P C -0.043 177.226 177.300 -0.052 0.000 1.216 31 P CA 0.227 63.296 63.100 -0.051 0.000 0.771 31 P CB 0.867 32.543 31.700 -0.041 0.000 0.864 32 K N 1.550 121.920 120.400 -0.051 0.000 2.440 32 K HA 0.501 4.931 4.320 0.183 0.000 0.252 32 K C 0.544 177.111 176.600 -0.054 0.000 1.044 32 K CA -0.747 55.512 56.287 -0.047 0.000 0.962 32 K CB 0.266 32.744 32.500 -0.038 0.000 1.269 32 K HN 0.485 nan 8.250 nan 0.000 0.505 33 A N 0.770 123.556 122.820 -0.056 0.000 2.565 33 A HA -0.012 4.417 4.320 0.183 0.000 0.237 33 A C -0.423 177.133 177.584 -0.048 0.000 1.053 33 A CA 0.494 52.460 52.037 -0.118 0.000 0.755 33 A CB -0.810 18.145 19.000 -0.076 0.000 0.980 33 A HN 0.918 nan 8.150 nan 0.000 0.506 34 H N -0.713 118.340 119.070 -0.030 0.000 2.899 34 H HA -0.151 4.515 4.556 0.183 0.000 0.282 34 H C -0.076 175.230 175.328 -0.037 0.000 1.198 34 H CA 1.512 57.541 56.048 -0.031 0.000 1.140 34 H CB -1.531 28.212 29.762 -0.032 0.000 1.317 34 H HN 0.856 nan 8.280 nan 0.000 0.375 35 E N -0.138 120.071 120.200 0.014 0.000 2.299 35 E HA 0.679 5.138 4.350 0.183 0.000 0.265 35 E C -0.567 176.025 176.600 -0.014 0.000 0.911 35 E CA -1.115 55.282 56.400 -0.005 0.000 0.789 35 E CB 3.089 32.772 29.700 -0.028 0.000 1.246 35 E HN -0.014 nan 8.360 nan 0.000 0.427 36 V N 1.663 121.572 119.914 -0.008 0.000 2.577 36 V HA 0.389 4.619 4.120 0.183 0.000 0.303 36 V C -0.587 175.512 176.094 0.007 0.000 1.042 36 V CA -0.784 61.515 62.300 -0.001 0.000 0.872 36 V CB 1.802 33.628 31.823 0.005 0.000 0.998 36 V HN 0.540 nan 8.190 nan 0.000 0.423 37 R N 4.353 124.863 120.500 0.016 0.000 2.255 37 R HA 0.729 5.179 4.340 0.183 0.000 0.326 37 R C -1.207 175.139 176.300 0.078 0.000 0.986 37 R CA -0.386 55.743 56.100 0.047 0.000 0.847 37 R CB 0.917 31.240 30.300 0.039 0.000 1.111 37 R HN 0.720 nan 8.270 nan 0.000 0.452 38 I N 3.798 124.415 120.570 0.078 0.000 2.404 38 I HA 0.267 4.546 4.170 0.183 0.000 0.293 38 I C -0.128 175.942 176.117 -0.079 0.000 0.992 38 I CA -0.833 60.473 61.300 0.010 0.000 1.149 38 I CB 1.944 39.927 38.000 -0.028 0.000 1.315 38 I HN 0.449 nan 8.210 nan 0.000 0.446 39 K N 6.492 126.769 120.400 -0.204 0.000 2.310 39 K HA 0.302 4.732 4.320 0.183 0.000 0.290 39 K C -0.327 175.973 176.600 -0.501 0.000 1.077 39 K CA -0.618 55.291 56.287 -0.631 0.000 0.922 39 K CB 0.642 32.850 32.500 -0.487 0.000 1.057 39 K HN 0.480 nan 8.250 nan 0.000 0.479 40 M N 4.299 123.478 119.600 -0.702 0.000 2.245 40 M HA -0.018 4.571 4.480 0.183 0.000 0.344 40 M C 0.168 176.191 176.300 -0.463 0.000 1.170 40 M CA 0.394 55.288 55.300 -0.677 0.000 1.135 40 M CB 1.339 33.150 32.600 -1.315 0.000 1.574 40 M HN 0.548 nan 8.290 nan 0.000 0.452 41 V N 2.543 122.395 119.914 -0.103 0.000 3.013 41 V HA 0.548 4.777 4.120 0.183 0.000 0.238 41 V C 0.140 176.400 176.094 0.277 0.000 1.161 41 V CA 0.740 63.090 62.300 0.083 0.000 1.170 41 V CB 0.366 32.201 31.823 0.019 0.000 0.917 41 V HN 0.899 nan 8.190 nan 0.000 0.478 42 A N -0.893 122.073 122.820 0.244 0.000 2.574 42 A HA 0.740 5.169 4.320 0.183 0.000 0.297 42 A C -0.744 176.971 177.584 0.218 0.000 1.062 42 A CA -0.120 52.035 52.037 0.198 0.000 0.686 42 A CB 2.081 21.131 19.000 0.084 0.000 1.285 42 A HN 0.040 nan 8.150 nan 0.000 0.403 43 T N 0.423 115.092 114.554 0.191 0.000 2.952 43 T HA 0.645 5.105 4.350 0.183 0.000 0.305 43 T C 0.148 174.933 174.700 0.142 0.000 1.064 43 T CA 0.353 62.580 62.100 0.211 0.000 1.008 43 T CB 1.188 70.297 68.868 0.401 0.000 1.078 43 T HN 1.654 nan 8.240 nan 0.000 0.459 44 G N 2.864 111.722 108.800 0.097 0.000 2.451 44 G HA2 0.634 4.704 3.960 0.183 0.000 0.303 44 G HA3 0.634 4.704 3.960 0.183 0.000 0.303 44 G C -0.447 174.489 174.900 0.061 0.000 1.166 44 G CA -0.720 44.403 45.100 0.039 0.000 0.884 44 G HN 0.837 nan 8.290 nan 0.000 0.514 45 I N 0.901 121.439 120.570 -0.053 0.000 2.291 45 I HA 0.193 4.473 4.170 0.183 0.000 0.290 45 I C 0.317 176.346 176.117 -0.145 0.000 1.050 45 I CA -0.401 60.798 61.300 -0.167 0.000 1.245 45 I CB 0.936 38.613 38.000 -0.537 0.000 1.405 45 I HN 0.338 nan 8.210 nan 0.000 0.478 46 C N 6.300 125.574 119.300 -0.043 0.000 2.370 46 C HA 0.367 4.937 4.460 0.183 0.000 0.354 46 C C 2.003 177.006 174.990 0.022 0.000 1.218 46 C CA -0.612 58.409 59.018 0.005 0.000 2.154 46 C CB 1.272 29.044 27.740 0.054 0.000 2.391 46 C HN 0.948 nan 8.230 nan 0.000 0.540 47 R N 2.221 122.700 120.500 -0.035 0.000 2.127 47 R HA -0.062 4.388 4.340 0.183 0.000 0.238 47 R C 2.079 178.197 176.300 -0.303 0.000 1.134 47 R CA 2.372 58.381 56.100 -0.151 0.000 0.975 47 R CB -0.618 29.578 30.300 -0.174 0.000 0.865 47 R HN 0.834 nan 8.270 nan 0.000 0.447 48 S N 0.741 116.376 115.700 -0.108 0.000 2.419 48 S HA -0.102 4.477 4.470 0.183 0.000 0.233 48 S C 1.107 175.800 174.600 0.156 0.000 1.016 48 S CA 1.324 59.508 58.200 -0.026 0.000 0.974 48 S CB -0.237 62.968 63.200 0.009 0.000 0.786 48 S HN 0.454 nan 8.310 nan 0.000 0.492 49 D N 1.225 121.812 120.400 0.312 0.000 2.144 49 D HA -0.115 4.634 4.640 0.183 0.000 0.200 49 D C 1.595 178.152 176.300 0.428 0.000 0.978 49 D CA 1.102 55.336 54.000 0.390 0.000 0.833 49 D CB -0.358 40.855 40.800 0.688 0.000 0.961 49 D HN 0.374 nan 8.370 nan 0.000 0.470 50 D N 0.023 120.706 120.400 0.471 0.000 2.178 50 D HA -0.168 4.582 4.640 0.183 0.000 0.202 50 D C 1.826 178.269 176.300 0.237 0.000 0.974 50 D CA 0.944 55.189 54.000 0.409 0.000 0.841 50 D CB 0.064 41.068 40.800 0.340 0.000 0.953 50 D HN 0.114 nan 8.370 nan 0.000 0.478 51 H N -0.552 118.612 119.070 0.156 0.000 2.422 51 H HA -0.063 4.602 4.556 0.182 0.000 0.298 51 H C 2.242 177.587 175.328 0.029 0.000 1.098 51 H CA 0.967 57.066 56.048 0.084 0.000 1.315 51 H CB -0.515 29.298 29.762 0.086 0.000 1.382 51 H HN 0.143 nan 8.280 nan 0.000 0.523 52 V N 0.153 120.130 119.914 0.105 0.000 2.307 52 V HA -0.186 4.043 4.120 0.183 0.000 0.245 52 V C 2.691 178.745 176.094 -0.067 0.000 1.045 52 V CA 1.285 63.556 62.300 -0.048 0.000 1.024 52 V CB -0.677 30.981 31.823 -0.274 0.000 0.651 52 V HN 0.205 nan 8.190 nan 0.000 0.449 53 V N 1.157 121.025 119.914 -0.076 0.000 2.332 53 V HA -0.237 3.993 4.120 0.183 0.000 0.248 53 V C 2.596 178.648 176.094 -0.070 0.000 1.055 53 V CA 2.402 64.608 62.300 -0.158 0.000 1.038 53 V CB -0.979 30.696 31.823 -0.246 0.000 0.651 53 V HN 0.749 nan 8.190 nan 0.000 0.450 54 S N -0.217 115.492 115.700 0.015 0.000 2.527 54 S HA 0.217 4.796 4.470 0.183 0.000 0.222 54 S C 1.717 176.324 174.600 0.012 0.000 0.985 54 S CA 0.901 59.118 58.200 0.030 0.000 0.921 54 S CB 0.389 63.645 63.200 0.093 0.000 0.772 54 S HN 1.281 nan 8.310 nan 0.000 0.529 55 G N 0.230 109.033 108.800 0.006 0.000 2.179 55 G HA2 -0.304 3.765 3.960 0.183 0.000 0.260 55 G HA3 -0.304 3.765 3.960 0.183 0.000 0.260 55 G C 0.776 175.672 174.900 -0.008 0.000 0.977 55 G CA 0.642 45.739 45.100 -0.005 0.000 0.641 55 G HN 0.497 nan 8.290 nan 0.000 0.533 56 T N -0.570 113.979 114.554 -0.008 0.000 2.746 56 T HA 0.066 4.526 4.350 0.183 0.000 0.267 56 T C 0.896 175.553 174.700 -0.071 0.000 1.039 56 T CA 1.538 63.583 62.100 -0.091 0.000 1.142 56 T CB -0.000 68.714 68.868 -0.257 0.000 0.866 56 T HN 0.372 nan 8.240 nan 0.000 0.444 57 L N 2.116 123.351 121.223 0.019 0.000 2.287 57 L HA 0.489 4.938 4.340 0.183 0.000 0.287 57 L C -0.888 176.017 176.870 0.057 0.000 1.022 57 L CA -0.654 54.225 54.840 0.065 0.000 0.814 57 L CB 1.369 43.530 42.059 0.170 0.000 1.217 57 L HN -0.143 nan 8.230 nan 0.000 0.420 58 V N 4.566 124.508 119.914 0.047 0.000 2.406 58 V HA 0.625 4.855 4.120 0.183 0.000 0.272 58 V C 0.256 176.384 176.094 0.056 0.000 1.043 58 V CA -0.170 62.149 62.300 0.032 0.000 0.915 58 V CB 1.148 32.980 31.823 0.015 0.000 0.988 58 V HN 0.885 nan 8.190 nan 0.000 0.466 59 T N 6.086 120.663 114.554 0.038 0.000 2.932 59 T HA 0.500 4.960 4.350 0.183 0.000 0.318 59 T C -2.969 171.700 174.700 -0.052 0.000 1.265 59 T CA -1.279 60.851 62.100 0.050 0.000 1.036 59 T CB 2.171 71.162 68.868 0.206 0.000 1.209 59 T HN 0.415 nan 8.240 nan 0.000 0.484 60 P HA 0.315 nan 4.420 nan 0.000 0.264 60 P C -0.867 176.231 177.300 -0.337 0.000 1.193 60 P CA -0.038 62.821 63.100 -0.402 0.000 0.763 60 P CB 0.271 31.421 31.700 -0.916 0.000 0.810 61 L N 5.035 126.177 121.223 -0.136 0.000 2.322 61 L HA 0.576 5.025 4.340 0.183 0.000 0.269 61 L C -1.862 175.130 176.870 0.203 0.000 1.012 61 L CA -2.352 52.506 54.840 0.029 0.000 0.815 61 L CB 1.403 43.467 42.059 0.009 0.000 1.295 61 L HN 0.265 nan 8.230 nan 0.000 0.438 62 P HA 0.215 nan 4.420 nan 0.000 0.274 62 P C -1.100 176.216 177.300 0.027 0.000 1.237 62 P CA -0.221 62.893 63.100 0.022 0.000 0.793 62 P CB 2.211 33.815 31.700 -0.161 0.000 0.977 63 V N 2.068 121.917 119.914 -0.108 0.000 2.971 63 V HA 0.401 4.630 4.120 0.183 0.000 0.309 63 V C -0.729 175.282 176.094 -0.138 0.000 1.130 63 V CA -1.090 61.182 62.300 -0.046 0.000 0.964 63 V CB 2.171 33.988 31.823 -0.010 0.000 1.029 63 V HN 0.343 nan 8.190 nan 0.000 0.427 64 I N 5.796 126.267 120.570 -0.164 0.000 2.291 64 I HA 0.554 4.834 4.170 0.183 0.000 0.290 64 I C 0.820 176.915 176.117 -0.036 0.000 1.050 64 I CA 0.075 61.266 61.300 -0.181 0.000 1.245 64 I CB 1.213 38.887 38.000 -0.544 0.000 1.405 64 I HN 0.813 nan 8.210 nan 0.000 0.478 65 A N 4.974 127.791 122.820 -0.005 0.000 2.445 65 A HA 0.858 5.288 4.320 0.183 0.000 0.270 65 A C 0.594 177.847 177.584 -0.551 0.000 1.495 65 A CA 0.145 52.067 52.037 -0.191 0.000 0.840 65 A CB -0.037 18.852 19.000 -0.186 0.000 1.472 65 A HN 0.988 nan 8.150 nan 0.000 0.541 66 G N -1.712 106.532 108.800 -0.927 0.000 3.338 66 G HA2 0.237 4.306 3.960 0.183 0.000 0.686 66 G HA3 0.237 4.306 3.960 0.183 0.000 0.686 66 G C -0.284 174.507 174.900 -0.182 0.000 1.053 66 G CA 0.357 44.656 45.100 -1.334 0.000 0.852 66 G HN 2.188 nan 8.290 nan 0.000 0.545 67 H N 0.225 119.186 119.070 -0.181 0.000 3.787 67 H HA 0.295 4.961 4.556 0.183 0.000 0.262 67 H C 0.194 175.542 175.328 0.034 0.000 1.181 67 H CA 0.486 56.499 56.048 -0.059 0.000 1.159 67 H CB 0.779 30.429 29.762 -0.187 0.000 1.563 67 H HN 0.606 nan 8.280 nan 0.000 0.699 68 E N 1.558 121.549 120.200 -0.349 0.000 2.101 68 E HA 0.630 5.090 4.350 0.183 0.000 0.260 68 E C -1.101 175.494 176.600 -0.010 0.000 0.897 68 E CA -0.548 55.766 56.400 -0.143 0.000 0.744 68 E CB 0.825 30.389 29.700 -0.226 0.000 1.140 68 E HN 0.503 nan 8.360 nan 0.000 0.419 69 A N 2.787 125.632 122.820 0.042 0.000 2.581 69 A HA 0.905 5.334 4.320 0.183 0.000 0.290 69 A C -1.650 175.962 177.584 0.047 0.000 1.119 69 A CA -0.214 51.861 52.037 0.063 0.000 0.670 69 A CB 1.535 20.579 19.000 0.073 0.000 1.280 69 A HN 0.621 nan 8.150 nan 0.000 0.425 70 A N -0.980 121.864 122.820 0.041 0.000 2.549 70 A HA 0.965 5.394 4.320 0.183 0.000 0.297 70 A C -0.096 177.482 177.584 -0.010 0.000 1.061 70 A CA 0.141 52.187 52.037 0.015 0.000 0.690 70 A CB 1.389 20.398 19.000 0.015 0.000 1.287 70 A HN 2.570 nan 8.150 nan 0.000 0.402 71 G N -0.416 108.365 108.800 -0.032 0.000 2.650 71 G HA2 0.608 4.678 3.960 0.183 0.000 0.310 71 G HA3 0.608 4.678 3.960 0.183 0.000 0.310 71 G C -1.706 173.161 174.900 -0.055 0.000 1.270 71 G CA -0.503 44.554 45.100 -0.072 0.000 0.810 71 G HN 0.803 nan 8.290 nan 0.000 0.493 72 I N 0.660 121.186 120.570 -0.074 0.000 2.498 72 I HA 0.328 4.607 4.170 0.183 0.000 0.290 72 I C -0.052 176.048 176.117 -0.029 0.000 1.032 72 I CA -1.013 60.262 61.300 -0.042 0.000 1.073 72 I CB 2.323 40.302 38.000 -0.036 0.000 1.251 72 I HN 0.163 nan 8.210 nan 0.000 0.426 73 V N 6.053 125.962 119.914 -0.008 0.000 2.509 73 V HA -0.055 4.174 4.120 0.183 0.000 0.297 73 V C 1.344 177.455 176.094 0.028 0.000 1.014 73 V CA 0.465 62.770 62.300 0.009 0.000 1.127 73 V CB 0.575 32.402 31.823 0.007 0.000 0.925 73 V HN 0.870 nan 8.190 nan 0.000 0.480 74 E N 3.473 123.710 120.200 0.061 0.000 2.102 74 E HA 0.008 4.468 4.350 0.183 0.000 0.190 74 E C 0.720 177.347 176.600 0.045 0.000 0.971 74 E CA 1.100 57.554 56.400 0.090 0.000 0.821 74 E CB 0.748 30.570 29.700 0.204 0.000 0.777 74 E HN 0.853 nan 8.360 nan 0.000 0.460 75 S N -0.286 115.432 115.700 0.030 0.000 2.588 75 S HA 0.571 5.151 4.470 0.183 0.000 0.269 75 S C -0.470 174.127 174.600 -0.004 0.000 1.157 75 S CA -0.907 57.296 58.200 0.005 0.000 0.824 75 S CB 1.128 64.322 63.200 -0.009 0.000 1.126 75 S HN 0.256 nan 8.310 nan 0.000 0.464 76 I N -1.004 119.556 120.570 -0.017 0.000 2.689 76 I HA 0.915 5.195 4.170 0.183 0.000 0.299 76 I C 0.322 176.412 176.117 -0.045 0.000 1.059 76 I CA -1.051 60.233 61.300 -0.026 0.000 1.055 76 I CB 1.631 39.616 38.000 -0.024 0.000 1.243 76 I HN 0.870 nan 8.210 nan 0.000 0.425 77 G N 2.698 111.463 108.800 -0.059 0.000 2.580 77 G HA2 0.225 4.294 3.960 0.183 0.000 0.278 77 G HA3 0.225 4.294 3.960 0.183 0.000 0.278 77 G C -0.582 174.241 174.900 -0.129 0.000 1.212 77 G CA -0.574 44.475 45.100 -0.085 0.000 0.939 77 G HN 0.886 nan 8.290 nan 0.000 0.513 78 E N -0.690 119.419 120.200 -0.151 0.000 2.465 78 E HA 0.293 4.752 4.350 0.183 0.000 0.260 78 E C 1.344 177.726 176.600 -0.364 0.000 0.980 78 E CA 1.129 57.416 56.400 -0.188 0.000 0.927 78 E CB 0.038 29.645 29.700 -0.155 0.000 0.934 78 E HN 1.009 nan 8.360 nan 0.000 0.459 79 G N 2.659 111.286 108.800 -0.290 0.000 2.176 79 G HA2 -0.265 3.805 3.960 0.183 0.000 0.253 79 G HA3 -0.265 3.805 3.960 0.183 0.000 0.253 79 G C 0.199 174.978 174.900 -0.202 0.000 0.979 79 G CA 0.087 44.978 45.100 -0.349 0.000 0.641 79 G HN 0.528 nan 8.290 nan 0.000 0.530 80 V N 1.844 121.670 119.914 -0.147 0.000 2.572 80 V HA 0.461 4.691 4.120 0.183 0.000 0.291 80 V C 1.615 177.711 176.094 0.004 0.000 1.039 80 V CA 1.470 63.761 62.300 -0.016 0.000 1.055 80 V CB 1.291 33.099 31.823 -0.026 0.000 0.969 80 V HN 0.784 nan 8.190 nan 0.000 0.482 81 T N -1.460 113.114 114.554 0.033 0.000 2.986 81 T HA -0.009 4.450 4.350 0.183 0.000 0.264 81 T C 1.189 175.900 174.700 0.018 0.000 0.964 81 T CA 0.499 62.612 62.100 0.023 0.000 0.895 81 T CB 0.229 69.116 68.868 0.032 0.000 1.163 81 T HN 0.701 nan 8.240 nan 0.000 0.517 82 T N 0.525 115.091 114.554 0.021 0.000 3.040 82 T HA 0.490 4.949 4.350 0.183 0.000 0.250 82 T C 0.505 175.211 174.700 0.011 0.000 1.058 82 T CA 0.335 62.445 62.100 0.016 0.000 0.988 82 T CB -0.087 68.791 68.868 0.017 0.000 0.993 82 T HN 0.617 nan 8.240 nan 0.000 0.519 83 V N -1.942 117.978 119.914 0.009 0.000 3.159 83 V HA 0.826 5.056 4.120 0.183 0.000 0.308 83 V C -1.468 174.628 176.094 0.003 0.000 1.190 83 V CA -1.673 60.631 62.300 0.006 0.000 1.037 83 V CB 2.261 34.087 31.823 0.006 0.000 1.060 83 V HN 0.210 nan 8.190 nan 0.000 0.437 84 R N 1.043 121.544 120.500 0.002 0.000 2.808 84 R HA 0.636 5.085 4.340 0.183 0.000 0.272 84 R C -3.014 173.287 176.300 0.002 0.000 0.995 84 R CA -2.075 54.025 56.100 0.000 0.000 0.917 84 R CB 2.498 32.798 30.300 -0.000 0.000 1.217 84 R HN 0.516 nan 8.270 nan 0.000 0.471 85 P HA -0.037 nan 4.420 nan 0.000 0.262 85 P C 0.482 177.786 177.300 0.006 0.000 1.182 85 P CA 1.294 64.397 63.100 0.006 0.000 0.761 85 P CB 0.523 32.227 31.700 0.006 0.000 0.795 86 G N 1.974 110.779 108.800 0.008 0.000 2.234 86 G HA2 -0.184 3.886 3.960 0.183 0.000 0.235 86 G HA3 -0.184 3.886 3.960 0.183 0.000 0.235 86 G C -0.029 174.872 174.900 0.003 0.000 0.997 86 G CA -0.344 44.759 45.100 0.006 0.000 0.623 86 G HN 0.497 nan 8.290 nan 0.000 0.514 87 D N 1.552 121.954 120.400 0.002 0.000 2.382 87 D HA 0.407 5.157 4.640 0.183 0.000 0.245 87 D C 0.778 177.078 176.300 -0.001 0.000 1.120 87 D CA 0.241 54.242 54.000 0.002 0.000 0.890 87 D CB 0.757 41.559 40.800 0.003 0.000 1.201 87 D HN 0.340 nan 8.370 nan 0.000 0.433 88 K N 0.625 121.025 120.400 0.000 0.000 2.270 88 K HA 0.383 4.813 4.320 0.183 0.000 0.276 88 K C -0.216 176.385 176.600 0.002 0.000 1.023 88 K CA -0.466 55.821 56.287 -0.001 0.000 0.955 88 K CB 0.923 33.425 32.500 0.004 0.000 0.975 88 K HN 0.264 nan 8.250 nan 0.000 0.471 89 V N -0.030 119.884 119.914 -0.001 0.000 3.087 89 V HA 0.576 4.806 4.120 0.183 0.000 0.306 89 V C -0.795 175.303 176.094 0.006 0.000 1.187 89 V CA -1.130 61.172 62.300 0.003 0.000 0.999 89 V CB 1.727 33.549 31.823 -0.001 0.000 1.049 89 V HN 0.607 nan 8.190 nan 0.000 0.431 90 I N 2.896 123.474 120.570 0.013 0.000 2.389 90 I HA 0.528 4.807 4.170 0.183 0.000 0.288 90 I C -2.551 173.574 176.117 0.013 0.000 0.999 90 I CA -2.162 59.151 61.300 0.022 0.000 1.129 90 I CB 2.726 40.751 38.000 0.042 0.000 1.288 90 I HN 0.485 nan 8.210 nan 0.000 0.444 91 P HA 0.181 nan 4.420 nan 0.000 0.269 91 P C -1.034 176.260 177.300 -0.011 0.000 1.209 91 P CA -0.079 63.029 63.100 0.013 0.000 0.776 91 P CB 0.493 32.217 31.700 0.040 0.000 0.876 92 L N 3.753 124.939 121.223 -0.062 0.000 2.295 92 L HA 0.359 4.809 4.340 0.183 0.000 0.281 92 L C 1.227 177.983 176.870 -0.191 0.000 1.018 92 L CA -0.586 54.131 54.840 -0.204 0.000 0.841 92 L CB 0.514 42.447 42.059 -0.211 0.000 1.218 92 L HN 0.427 nan 8.230 nan 0.000 0.424 93 F N 0.138 119.944 119.950 -0.240 0.000 2.502 93 F HA 0.090 4.725 4.527 0.179 0.000 0.298 93 F C 0.764 176.444 175.800 -0.201 0.000 1.111 93 F CA -0.037 57.845 58.000 -0.197 0.000 1.445 93 F CB -0.310 38.600 39.000 -0.149 0.000 1.081 93 F HN 0.235 nan 8.300 nan 0.000 0.558 94 T N 4.512 118.600 114.554 -0.776 0.000 2.756 94 T HA 0.359 4.819 4.350 0.183 0.000 0.290 94 T C -2.478 172.028 174.700 -0.324 0.000 0.985 94 T CA -1.497 60.333 62.100 -0.450 0.000 0.955 94 T CB 1.526 70.095 68.868 -0.497 0.000 0.930 94 T HN -0.092 nan 8.240 nan 0.000 0.451 95 P HA 0.200 nan 4.420 nan 0.000 0.275 95 P C -0.736 176.494 177.300 -0.117 0.000 1.266 95 P CA -0.568 62.442 63.100 -0.151 0.000 0.793 95 P CB 0.639 32.263 31.700 -0.127 0.000 1.074 96 Q N 0.106 119.858 119.800 -0.080 0.000 2.695 96 Q HA 0.251 4.701 4.340 0.183 0.000 0.246 96 Q C 0.590 176.564 176.000 -0.044 0.000 0.961 96 Q CA -0.479 55.297 55.803 -0.046 0.000 0.708 96 Q CB 0.055 28.785 28.738 -0.014 0.000 1.282 96 Q HN 0.619 nan 8.270 nan 0.000 0.482 97 C N 0.904 120.171 119.300 -0.054 0.000 2.446 97 C HA 0.369 4.939 4.460 0.183 0.000 0.279 97 C C 1.676 176.643 174.990 -0.039 0.000 1.366 97 C CA 0.834 59.818 59.018 -0.055 0.000 1.763 97 C CB -1.000 26.699 27.740 -0.068 0.000 1.929 97 C HN 1.055 nan 8.230 nan 0.000 0.509 98 G N 0.665 109.451 108.800 -0.025 0.000 2.179 98 G HA2 -0.294 3.776 3.960 0.183 0.000 0.260 98 G HA3 -0.294 3.776 3.960 0.183 0.000 0.260 98 G C 0.841 175.733 174.900 -0.012 0.000 0.977 98 G CA 0.826 45.919 45.100 -0.011 0.000 0.641 98 G HN 0.634 nan 8.290 nan 0.000 0.533 99 K N -0.654 119.733 120.400 -0.023 0.000 2.435 99 K HA 0.281 4.711 4.320 0.183 0.000 0.199 99 K C 1.710 178.299 176.600 -0.018 0.000 1.153 99 K CA 0.464 56.737 56.287 -0.023 0.000 0.974 99 K CB 0.540 33.019 32.500 -0.035 0.000 0.997 99 K HN 0.690 nan 8.250 nan 0.000 0.547 100 C N 0.026 119.313 119.300 -0.022 0.000 2.480 100 C HA 0.364 4.933 4.460 0.183 0.000 0.358 100 C C 1.755 176.746 174.990 0.001 0.000 1.309 100 C CA -0.788 58.218 59.018 -0.021 0.000 2.465 100 C CB 1.177 28.892 27.740 -0.041 0.000 2.379 100 C HN 0.424 nan 8.230 nan 0.000 0.642 101 R N 0.239 120.743 120.500 0.006 0.000 2.120 101 R HA -0.055 4.395 4.340 0.183 0.000 0.234 101 R C 1.882 178.217 176.300 0.058 0.000 1.123 101 R CA 1.807 57.926 56.100 0.033 0.000 0.975 101 R CB -0.301 30.016 30.300 0.028 0.000 0.866 101 R HN 0.801 nan 8.270 nan 0.000 0.446 102 V N -0.325 119.605 119.914 0.027 0.000 2.307 102 V HA -0.312 3.917 4.120 0.183 0.000 0.245 102 V C 2.406 178.541 176.094 0.067 0.000 1.045 102 V CA 1.706 64.026 62.300 0.035 0.000 1.024 102 V CB -0.455 31.371 31.823 0.005 0.000 0.651 102 V HN 0.515 nan 8.190 nan 0.000 0.449 103 C N -0.022 119.300 119.300 0.036 0.000 2.411 103 C HA -0.153 4.417 4.460 0.183 0.000 0.279 103 C C 2.611 177.637 174.990 0.060 0.000 1.288 103 C CA 0.982 60.024 59.018 0.041 0.000 1.764 103 C CB -1.128 26.619 27.740 0.011 0.000 1.974 103 C HN 0.538 nan 8.230 nan 0.000 0.498 104 K N -0.733 119.704 120.400 0.062 0.000 2.432 104 K HA -0.026 4.403 4.320 0.183 0.000 0.196 104 K C 0.872 177.519 176.600 0.080 0.000 1.038 104 K CA 0.221 56.542 56.287 0.056 0.000 0.986 104 K CB -0.106 32.416 32.500 0.037 0.000 0.782 104 K HN 0.620 nan 8.250 nan 0.000 0.485 105 H N 1.411 120.491 119.070 0.017 0.000 2.525 105 H HA 0.067 4.734 4.556 0.184 0.000 0.339 105 H C -1.940 173.402 175.328 0.024 0.000 1.109 105 H CA -1.949 54.111 56.048 0.019 0.000 1.352 105 H CB 1.652 31.427 29.762 0.021 0.000 1.461 105 H HN -0.147 nan 8.280 nan 0.000 0.533 106 P HA -0.099 nan 4.420 nan 0.000 0.220 106 P C 0.678 178.056 177.300 0.130 0.000 1.148 106 P CA 1.046 64.136 63.100 -0.016 0.000 0.803 106 P CB 0.627 32.264 31.700 -0.105 0.000 0.782 107 E N -0.473 119.944 120.200 0.362 0.000 2.290 107 E HA 0.130 4.590 4.350 0.183 0.000 0.197 107 E C 1.439 178.140 176.600 0.168 0.000 0.948 107 E CA 0.293 56.842 56.400 0.248 0.000 0.895 107 E CB -0.669 29.173 29.700 0.237 0.000 0.865 107 E HN 0.127 nan 8.360 nan 0.000 0.486 108 G N 2.645 111.550 108.800 0.176 0.000 2.491 108 G HA2 0.102 4.171 3.960 0.183 0.000 0.242 108 G HA3 0.102 4.171 3.960 0.183 0.000 0.242 108 G C 0.565 175.520 174.900 0.093 0.000 1.266 108 G CA -0.083 45.041 45.100 0.040 0.000 0.844 108 G HN 0.192 nan 8.290 nan 0.000 0.571 109 N N 0.470 119.234 118.700 0.106 0.000 2.113 109 N HA 0.013 4.862 4.740 0.183 0.000 0.223 109 N C -0.079 175.533 175.510 0.170 0.000 1.310 109 N CA -0.472 52.659 53.050 0.135 0.000 0.896 109 N CB 0.321 38.905 38.487 0.162 0.000 1.097 109 N HN 0.291 nan 8.380 nan 0.000 0.507 110 F N 3.345 123.288 119.950 -0.011 0.000 2.605 110 F HA 0.325 4.969 4.527 0.194 0.000 0.352 110 F C 0.514 176.296 175.800 -0.030 0.000 1.236 110 F CA -1.620 56.367 58.000 -0.023 0.000 1.267 110 F CB -0.672 38.315 39.000 -0.023 0.000 1.632 110 F HN 0.106 nan 8.300 nan 0.000 0.639 111 C N 5.606 124.802 119.300 -0.173 0.000 2.611 111 C HA 0.040 4.610 4.460 0.183 0.000 0.416 111 C C 2.023 176.815 174.990 -0.329 0.000 1.366 111 C CA -0.405 58.498 59.018 -0.191 0.000 1.761 111 C CB -0.618 27.036 27.740 -0.144 0.000 2.619 111 C HN 0.890 nan 8.230 nan 0.000 0.606 112 L N 4.079 125.168 121.223 -0.222 0.000 2.450 112 L HA -0.064 4.386 4.340 0.183 0.000 0.224 112 L C 2.190 178.931 176.870 -0.215 0.000 1.149 112 L CA 1.093 55.798 54.840 -0.225 0.000 0.816 112 L CB -0.533 41.450 42.059 -0.128 0.000 0.932 112 L HN 0.703 nan 8.230 nan 0.000 0.449 113 K N 0.788 121.071 120.400 -0.194 0.000 2.444 113 K HA 0.041 4.471 4.320 0.183 0.000 0.193 113 K C 0.275 176.764 176.600 -0.185 0.000 1.024 113 K CA -0.101 56.091 56.287 -0.159 0.000 1.077 113 K CB -0.700 31.726 32.500 -0.123 0.000 0.833 113 K HN 0.516 nan 8.250 nan 0.000 0.517 114 N N 0.866 119.397 118.700 -0.282 0.000 2.374 114 N HA -0.121 4.728 4.740 0.183 0.000 0.241 114 N C 0.033 175.441 175.510 -0.171 0.000 1.262 114 N CA 0.197 53.083 53.050 -0.274 0.000 0.880 114 N CB 0.477 38.655 38.487 -0.514 0.000 1.105 114 N HN -0.203 nan 8.380 nan 0.000 0.438 115 D N 0.468 120.808 120.400 -0.100 0.000 2.525 115 D HA 0.198 4.947 4.640 0.183 0.000 0.229 115 D C 0.277 176.570 176.300 -0.013 0.000 1.202 115 D CA -0.154 53.815 54.000 -0.052 0.000 0.828 115 D CB -0.036 40.740 40.800 -0.040 0.000 1.008 115 D HN 0.525 nan 8.370 nan 0.000 0.493 116 L N -0.621 120.619 121.223 0.028 0.000 2.200 116 L HA 0.161 4.610 4.340 0.183 0.000 0.200 116 L C 2.339 179.305 176.870 0.159 0.000 1.072 116 L CA 0.806 55.726 54.840 0.133 0.000 0.787 116 L CB -0.621 41.629 42.059 0.317 0.000 0.957 116 L HN -0.047 nan 8.230 nan 0.000 0.459 117 S N -0.793 115.020 115.700 0.190 0.000 2.383 117 S HA 0.053 4.633 4.470 0.183 0.000 0.227 117 S C 0.966 175.616 174.600 0.082 0.000 1.026 117 S CA 1.136 59.440 58.200 0.172 0.000 0.981 117 S CB -0.029 63.275 63.200 0.173 0.000 0.818 117 S HN 0.183 nan 8.310 nan 0.000 0.472 118 M N 1.306 120.935 119.600 0.049 0.000 2.400 118 M HA 0.313 4.903 4.480 0.183 0.000 0.241 118 M C -3.122 173.192 176.300 0.025 0.000 1.158 118 M CA -1.697 53.621 55.300 0.030 0.000 0.613 118 M CB 1.025 33.635 32.600 0.017 0.000 1.615 118 M HN -0.157 nan 8.290 nan 0.000 0.371 119 P HA 0.204 nan 4.420 nan 0.000 0.267 119 P C 0.460 177.777 177.300 0.029 0.000 1.209 119 P CA 0.173 63.296 63.100 0.038 0.000 0.763 119 P CB 0.896 32.633 31.700 0.061 0.000 0.816 120 R N 2.341 122.865 120.500 0.040 0.000 2.250 120 R HA 0.187 4.636 4.340 0.183 0.000 0.194 120 R C 1.117 177.487 176.300 0.116 0.000 0.927 120 R CA 0.543 56.679 56.100 0.059 0.000 1.052 120 R CB -0.010 30.322 30.300 0.054 0.000 1.055 120 R HN 0.769 nan 8.270 nan 0.000 0.537 121 G N 2.384 111.267 108.800 0.138 0.000 2.246 121 G HA2 -0.282 3.788 3.960 0.183 0.000 0.273 121 G HA3 -0.282 3.788 3.960 0.183 0.000 0.273 121 G C 0.103 175.220 174.900 0.361 0.000 1.055 121 G CA 0.809 46.069 45.100 0.268 0.000 0.851 121 G HN 0.466 nan 8.290 nan 0.000 0.500 122 T N -3.575 111.083 114.554 0.174 0.000 2.831 122 T HA 0.800 5.260 4.350 0.183 0.000 0.287 122 T C 0.614 175.192 174.700 -0.204 0.000 1.070 122 T CA -1.163 60.955 62.100 0.030 0.000 1.010 122 T CB 1.534 70.421 68.868 0.032 0.000 1.264 122 T HN 0.138 nan 8.240 nan 0.000 0.532 123 M N 1.528 120.902 119.600 -0.376 0.000 2.167 123 M HA 0.213 4.802 4.480 0.183 0.000 0.300 123 M C 1.757 177.967 176.300 -0.150 0.000 1.171 123 M CA -0.213 54.901 55.300 -0.311 0.000 1.171 123 M CB 0.133 32.556 32.600 -0.296 0.000 1.396 123 M HN 0.720 nan 8.290 nan 0.000 0.466 124 Q N 1.233 120.963 119.800 -0.117 0.000 2.197 124 Q HA -0.198 4.251 4.340 0.183 0.000 0.207 124 Q C 0.973 176.934 176.000 -0.064 0.000 0.984 124 Q CA 1.907 57.661 55.803 -0.081 0.000 0.869 124 Q CB -0.509 28.186 28.738 -0.072 0.000 0.906 124 Q HN 0.741 nan 8.270 nan 0.000 0.426 125 D N -1.465 118.896 120.400 -0.065 0.000 2.336 125 D HA 0.055 4.805 4.640 0.183 0.000 0.229 125 D C 0.994 177.272 176.300 -0.036 0.000 1.061 125 D CA 0.750 54.724 54.000 -0.045 0.000 0.875 125 D CB -0.231 40.546 40.800 -0.038 0.000 0.904 125 D HN 0.275 nan 8.370 nan 0.000 0.525 126 G N -0.021 108.755 108.800 -0.039 0.000 2.159 126 G HA2 -0.258 3.812 3.960 0.183 0.000 0.256 126 G HA3 -0.258 3.812 3.960 0.183 0.000 0.256 126 G C 0.427 175.324 174.900 -0.005 0.000 0.977 126 G CA 0.749 45.841 45.100 -0.014 0.000 0.652 126 G HN 0.851 nan 8.290 nan 0.000 0.531 127 T N -2.573 111.963 114.554 -0.030 0.000 2.927 127 T HA 0.779 5.238 4.350 0.183 0.000 0.286 127 T C -0.048 174.636 174.700 -0.026 0.000 1.040 127 T CA 0.290 62.380 62.100 -0.017 0.000 1.010 127 T CB 2.222 71.078 68.868 -0.020 0.000 1.177 127 T HN 1.148 nan 8.240 nan 0.000 0.546 128 S N -0.786 114.934 115.700 0.034 0.000 2.537 128 S HA 0.450 5.030 4.470 0.183 0.000 0.301 128 S C 0.674 175.331 174.600 0.095 0.000 1.092 128 S CA -0.959 57.335 58.200 0.156 0.000 1.048 128 S CB 0.996 64.312 63.200 0.193 0.000 1.053 128 S HN 0.649 nan 8.310 nan 0.000 0.501 129 R N 1.909 122.488 120.500 0.132 0.000 2.317 129 R HA 0.210 4.660 4.340 0.183 0.000 0.208 129 R C -0.863 175.273 176.300 -0.275 0.000 0.914 129 R CA 0.273 56.272 56.100 -0.170 0.000 1.060 129 R CB -0.404 29.711 30.300 -0.307 0.000 1.015 129 R HN 0.510 nan 8.270 nan 0.000 0.498 130 F N 0.008 119.973 119.950 0.027 0.000 2.469 130 F HA 0.380 5.016 4.527 0.182 0.000 0.332 130 F C 0.514 176.298 175.800 -0.026 0.000 1.103 130 F CA -0.583 57.389 58.000 -0.048 0.000 0.979 130 F CB 1.908 40.815 39.000 -0.155 0.000 1.137 130 F HN -0.346 nan 8.300 nan 0.000 0.463 131 T N 1.785 116.461 114.554 0.204 0.000 2.876 131 T HA 0.537 4.997 4.350 0.183 0.000 0.289 131 T C -1.568 173.211 174.700 0.132 0.000 1.014 131 T CA -0.646 61.533 62.100 0.132 0.000 0.986 131 T CB 1.746 70.674 68.868 0.100 0.000 1.021 131 T HN 0.764 nan 8.240 nan 0.000 0.458 132 C N 3.717 123.106 119.300 0.148 0.000 2.716 132 C HA 0.558 5.127 4.460 0.183 0.000 0.366 132 C C 0.319 175.487 174.990 0.296 0.000 1.073 132 C CA -0.582 58.558 59.018 0.203 0.000 1.260 132 C CB -0.285 27.555 27.740 0.167 0.000 1.755 132 C HN 1.089 nan 8.230 nan 0.000 0.475 133 R N 4.007 124.636 120.500 0.214 0.000 3.516 133 R HA -0.192 4.258 4.340 0.183 0.000 0.271 133 R C 1.205 177.578 176.300 0.122 0.000 1.098 133 R CA 1.169 57.358 56.100 0.148 0.000 0.732 133 R CB -1.889 28.485 30.300 0.122 0.000 1.152 133 R HN 2.098 nan 8.270 nan 0.000 0.455 134 G N -0.645 108.224 108.800 0.115 0.000 2.184 134 G HA2 -0.388 3.681 3.960 0.183 0.000 0.264 134 G HA3 -0.388 3.681 3.960 0.183 0.000 0.264 134 G C 0.048 175.008 174.900 0.100 0.000 0.975 134 G CA 0.971 46.124 45.100 0.088 0.000 0.642 134 G HN 0.411 nan 8.290 nan 0.000 0.536 135 K N 1.005 121.493 120.400 0.148 0.000 2.138 135 K HA 0.562 4.991 4.320 0.183 0.000 0.263 135 K C -2.672 174.001 176.600 0.122 0.000 0.965 135 K CA -2.186 54.192 56.287 0.152 0.000 0.868 135 K CB 1.868 34.514 32.500 0.243 0.000 1.083 135 K HN -0.010 nan 8.250 nan 0.000 0.443 136 P HA 0.139 nan 4.420 nan 0.000 0.275 136 P C -0.741 176.542 177.300 -0.027 0.000 1.227 136 P CA -0.183 62.931 63.100 0.024 0.000 0.781 136 P CB 0.519 32.209 31.700 -0.017 0.000 0.906 137 I N 2.562 123.119 120.570 -0.021 0.000 2.474 137 I HA 0.299 4.579 4.170 0.183 0.000 0.294 137 I C 0.681 176.786 176.117 -0.020 0.000 1.005 137 I CA -0.843 60.410 61.300 -0.079 0.000 1.113 137 I CB 0.923 38.834 38.000 -0.148 0.000 1.289 137 I HN 0.429 nan 8.210 nan 0.000 0.436 138 H N 4.160 123.278 119.070 0.080 0.000 2.690 138 H HA 0.230 4.896 4.556 0.183 0.000 0.365 138 H C 0.283 175.737 175.328 0.209 0.000 1.142 138 H CA 0.246 56.403 56.048 0.181 0.000 1.417 138 H CB 0.553 30.401 29.762 0.142 0.000 1.446 138 H HN 0.395 nan 8.280 nan 0.000 0.599 139 H N 0.883 120.187 119.070 0.391 0.000 2.544 139 H HA 0.117 4.782 4.556 0.182 0.000 0.365 139 H C -0.710 174.829 175.328 0.352 0.000 1.268 139 H CA -0.016 56.261 56.048 0.382 0.000 1.400 139 H CB 0.991 30.930 29.762 0.295 0.000 1.538 139 H HN 0.376 nan 8.280 nan 0.000 0.597 140 F N 1.315 121.408 119.950 0.237 0.000 2.539 140 F HA 0.187 4.824 4.527 0.183 0.000 0.328 140 F C -0.030 175.835 175.800 0.109 0.000 1.148 140 F CA -0.923 57.148 58.000 0.118 0.000 0.940 140 F CB 0.181 39.206 39.000 0.041 0.000 1.194 140 F HN 0.556 nan 8.300 nan 0.000 0.438 141 L N 5.950 126.935 121.223 -0.396 0.000 4.001 141 L HA -0.279 4.171 4.340 0.183 0.000 0.413 141 L C 1.194 178.007 176.870 -0.093 0.000 1.185 141 L CA 0.870 55.489 54.840 -0.368 0.000 0.963 141 L CB -1.987 39.683 42.059 -0.650 0.000 1.976 141 L HN 1.216 nan 8.230 nan 0.000 0.939 142 G N -0.815 107.991 108.800 0.009 0.000 2.187 142 G HA2 -0.395 3.674 3.960 0.183 0.000 0.261 142 G HA3 -0.395 3.674 3.960 0.183 0.000 0.261 142 G C 0.701 175.660 174.900 0.100 0.000 1.000 142 G CA 1.535 46.660 45.100 0.042 0.000 0.718 142 G HN 0.711 nan 8.290 nan 0.000 0.519 143 T N -4.902 109.737 114.554 0.141 0.000 3.221 143 T HA 0.445 4.904 4.350 0.183 0.000 0.250 143 T C 1.183 176.010 174.700 0.211 0.000 0.988 143 T CA 1.097 63.287 62.100 0.150 0.000 1.163 143 T CB 0.185 69.123 68.868 0.117 0.000 1.098 143 T HN 1.306 nan 8.240 nan 0.000 0.422 144 S N 2.097 117.927 115.700 0.217 0.000 3.436 144 S HA -0.140 4.439 4.470 0.183 0.000 0.393 144 S C 0.949 175.602 174.600 0.088 0.000 0.914 144 S CA 0.740 59.042 58.200 0.169 0.000 1.317 144 S CB -1.804 61.555 63.200 0.264 0.000 0.920 144 S HN 1.065 nan 8.310 nan 0.000 0.564 145 T N -2.540 112.013 114.554 -0.002 0.000 3.081 145 T HA 0.215 4.674 4.350 0.183 0.000 0.250 145 T C 0.478 175.297 174.700 0.199 0.000 1.100 145 T CA 0.006 62.125 62.100 0.031 0.000 1.038 145 T CB -0.194 68.692 68.868 0.030 0.000 0.962 145 T HN 0.335 nan 8.240 nan 0.000 0.516 146 F N 3.059 123.078 119.950 0.115 0.000 2.705 146 F HA 0.652 5.289 4.527 0.183 0.000 0.355 146 F C 0.815 176.697 175.800 0.136 0.000 1.172 146 F CA -1.390 56.736 58.000 0.211 0.000 1.332 146 F CB -1.338 37.745 39.000 0.139 0.000 1.621 146 F HN 0.179 nan 8.300 nan 0.000 0.605 147 S N -0.534 115.199 115.700 0.055 0.000 2.537 147 S HA 0.261 4.841 4.470 0.183 0.000 0.271 147 S C 0.580 174.886 174.600 -0.490 0.000 1.148 147 S CA -0.551 57.594 58.200 -0.091 0.000 0.868 147 S CB 1.337 64.508 63.200 -0.049 0.000 1.115 147 S HN 0.384 nan 8.310 nan 0.000 0.461 148 Q N 1.070 120.649 119.800 -0.369 0.000 2.226 148 Q HA -0.006 4.444 4.340 0.183 0.000 0.204 148 Q C -0.655 174.922 176.000 -0.704 0.000 0.975 148 Q CA 1.375 56.799 55.803 -0.632 0.000 0.866 148 Q CB 0.057 28.700 28.738 -0.158 0.000 0.915 148 Q HN 0.660 nan 8.270 nan 0.000 0.440 149 Y N -1.464 118.723 120.300 -0.188 0.000 2.457 149 Y HA 0.386 5.045 4.550 0.183 0.000 0.343 149 Y C -0.102 175.830 175.900 0.054 0.000 0.994 149 Y CA -0.765 57.284 58.100 -0.085 0.000 1.031 149 Y CB 2.436 40.882 38.460 -0.023 0.000 1.246 149 Y HN -0.310 nan 8.280 nan 0.000 0.449 150 T N 1.681 116.347 114.554 0.187 0.000 2.901 150 T HA 0.786 5.246 4.350 0.183 0.000 0.293 150 T C -1.739 173.037 174.700 0.126 0.000 1.084 150 T CA -0.555 61.702 62.100 0.262 0.000 1.008 150 T CB 1.213 70.234 68.868 0.256 0.000 1.170 150 T HN 0.339 nan 8.240 nan 0.000 0.509 151 V N 3.376 123.318 119.914 0.047 0.000 2.540 151 V HA 0.750 4.980 4.120 0.183 0.000 0.302 151 V C -0.106 176.015 176.094 0.045 0.000 1.035 151 V CA -0.651 61.652 62.300 0.004 0.000 0.873 151 V CB 1.361 33.134 31.823 -0.084 0.000 0.992 151 V HN 0.851 nan 8.190 nan 0.000 0.428 152 V N 0.404 120.331 119.914 0.022 0.000 2.962 152 V HA 0.677 4.906 4.120 0.183 0.000 0.313 152 V C -0.460 175.624 176.094 -0.017 0.000 1.099 152 V CA -0.870 61.438 62.300 0.013 0.000 0.971 152 V CB 2.180 34.021 31.823 0.031 0.000 1.028 152 V HN 0.736 nan 8.190 nan 0.000 0.430 153 D N 1.872 122.251 120.400 -0.034 0.000 2.399 153 D HA 0.065 4.815 4.640 0.183 0.000 0.241 153 D C 0.939 177.233 176.300 -0.010 0.000 1.133 153 D CA 0.526 54.510 54.000 -0.026 0.000 0.890 153 D CB 1.909 42.681 40.800 -0.047 0.000 1.201 153 D HN 0.952 nan 8.370 nan 0.000 0.432 154 E N 1.428 121.635 120.200 0.012 0.000 2.130 154 E HA -0.215 4.245 4.350 0.183 0.000 0.196 154 E C 1.948 178.544 176.600 -0.007 0.000 0.998 154 E CA 1.062 57.473 56.400 0.017 0.000 0.806 154 E CB -0.071 29.663 29.700 0.058 0.000 0.738 154 E HN 0.627 nan 8.360 nan 0.000 0.459 155 I N -1.998 118.557 120.570 -0.025 0.000 3.176 155 I HA -0.010 4.270 4.170 0.183 0.000 0.275 155 I C 1.100 177.185 176.117 -0.054 0.000 1.298 155 I CA 0.712 61.986 61.300 -0.042 0.000 1.445 155 I CB 0.323 38.287 38.000 -0.059 0.000 1.075 155 I HN -0.128 nan 8.210 nan 0.000 0.482 156 S N 0.538 116.209 115.700 -0.047 0.000 2.588 156 S HA 0.435 5.015 4.470 0.183 0.000 0.245 156 S C -0.089 174.489 174.600 -0.038 0.000 1.021 156 S CA -0.308 57.858 58.200 -0.057 0.000 1.006 156 S CB 0.537 63.709 63.200 -0.048 0.000 0.830 156 S HN 0.299 nan 8.310 nan 0.000 0.468 157 V N 1.094 120.991 119.914 -0.028 0.000 2.888 157 V HA 0.872 5.101 4.120 0.183 0.000 0.309 157 V C -1.661 174.427 176.094 -0.010 0.000 1.114 157 V CA -0.660 61.631 62.300 -0.015 0.000 0.940 157 V CB 1.960 33.781 31.823 -0.003 0.000 1.021 157 V HN 0.245 nan 8.190 nan 0.000 0.426 158 A N 5.219 128.037 122.820 -0.003 0.000 2.355 158 A HA 0.725 5.155 4.320 0.183 0.000 0.317 158 A C -0.601 176.989 177.584 0.010 0.000 1.094 158 A CA -0.761 51.279 52.037 0.006 0.000 0.764 158 A CB 1.403 20.412 19.000 0.014 0.000 1.230 158 A HN 0.890 nan 8.150 nan 0.000 0.448 159 K N 2.533 122.939 120.400 0.011 0.000 2.298 159 K HA 0.496 4.926 4.320 0.183 0.000 0.280 159 K C -0.390 176.219 176.600 0.015 0.000 1.032 159 K CA -0.086 56.208 56.287 0.011 0.000 0.958 159 K CB 0.206 32.712 32.500 0.010 0.000 0.978 159 K HN 0.708 nan 8.250 nan 0.000 0.472 160 I N -0.763 119.816 120.570 0.015 0.000 3.206 160 I HA 0.367 4.646 4.170 0.183 0.000 0.313 160 I C -0.367 175.760 176.117 0.016 0.000 1.103 160 I CA -1.246 60.065 61.300 0.019 0.000 0.985 160 I CB 1.422 39.436 38.000 0.023 0.000 1.240 160 I HN 0.490 nan 8.210 nan 0.000 0.464 161 D N 2.062 122.473 120.400 0.018 0.000 2.586 161 D HA 0.011 4.761 4.640 0.183 0.000 0.234 161 D C 1.125 177.432 176.300 0.012 0.000 1.132 161 D CA 0.799 54.807 54.000 0.013 0.000 0.860 161 D CB 1.654 42.463 40.800 0.015 0.000 1.159 161 D HN 0.744 nan 8.370 nan 0.000 0.490 162 A N 3.900 126.724 122.820 0.007 0.000 2.070 162 A HA -0.022 4.407 4.320 0.183 0.000 0.220 162 A C 1.854 179.441 177.584 0.005 0.000 1.159 162 A CA 1.661 53.701 52.037 0.005 0.000 0.656 162 A CB -0.143 18.858 19.000 0.002 0.000 0.800 162 A HN 0.611 nan 8.150 nan 0.000 0.453 163 A N 0.106 122.929 122.820 0.004 0.000 2.307 163 A HA 0.405 4.835 4.320 0.183 0.000 0.218 163 A C 1.157 178.750 177.584 0.015 0.000 1.228 163 A CA 0.533 52.572 52.037 0.003 0.000 0.857 163 A CB -0.549 18.446 19.000 -0.008 0.000 0.897 163 A HN 0.618 nan 8.150 nan 0.000 0.495 164 S N 1.267 116.983 115.700 0.027 0.000 2.580 164 S HA 0.471 5.051 4.470 0.183 0.000 0.274 164 S C -2.757 171.875 174.600 0.054 0.000 1.329 164 S CA -1.406 56.828 58.200 0.056 0.000 1.036 164 S CB 0.669 63.910 63.200 0.069 0.000 0.919 164 S HN 0.236 nan 8.310 nan 0.000 0.515 165 P HA 0.253 nan 4.420 nan 0.000 0.280 165 P C 0.513 177.830 177.300 0.029 0.000 1.386 165 P CA -0.464 62.673 63.100 0.062 0.000 0.899 165 P CB 0.552 32.313 31.700 0.102 0.000 1.098 166 L N 2.549 123.784 121.223 0.019 0.000 2.191 166 L HA -0.152 4.298 4.340 0.183 0.000 0.212 166 L C 2.396 179.268 176.870 0.003 0.000 1.103 166 L CA 1.336 56.181 54.840 0.008 0.000 0.769 166 L CB -0.599 41.468 42.059 0.014 0.000 0.908 166 L HN 0.392 nan 8.230 nan 0.000 0.438 167 E N 0.983 121.188 120.200 0.009 0.000 2.418 167 E HA -0.183 4.276 4.350 0.183 0.000 0.197 167 E C 1.399 177.987 176.600 -0.020 0.000 1.026 167 E CA 0.976 57.380 56.400 0.006 0.000 0.862 167 E CB 0.127 29.835 29.700 0.013 0.000 0.799 167 E HN 0.507 nan 8.360 nan 0.000 0.518 168 K N 0.488 120.857 120.400 -0.051 0.000 2.286 168 K HA 0.064 4.493 4.320 0.183 0.000 0.203 168 K C 2.236 178.691 176.600 -0.241 0.000 1.078 168 K CA 0.879 57.083 56.287 -0.138 0.000 0.957 168 K CB 0.223 32.634 32.500 -0.149 0.000 1.018 168 K HN 0.082 nan 8.250 nan 0.000 0.484 169 V N 0.776 120.546 119.914 -0.239 0.000 3.141 169 V HA -0.181 4.048 4.120 0.183 0.000 0.265 169 V C 2.398 178.435 176.094 -0.096 0.000 1.126 169 V CA 1.156 63.307 62.300 -0.248 0.000 1.141 169 V CB -1.648 30.073 31.823 -0.169 0.000 0.743 169 V HN 0.453 nan 8.190 nan 0.000 0.492 170 C N 0.045 119.317 119.300 -0.046 0.000 2.398 170 C HA -0.160 4.409 4.460 0.183 0.000 0.279 170 C C 2.443 177.451 174.990 0.029 0.000 1.250 170 C CA 0.880 59.903 59.018 0.009 0.000 1.786 170 C CB -2.027 25.729 27.740 0.026 0.000 2.018 170 C HN 0.580 nan 8.230 nan 0.000 0.494 171 L N 0.485 121.707 121.223 -0.001 0.000 2.265 171 L HA -0.047 4.403 4.340 0.183 0.000 0.215 171 L C 2.683 179.638 176.870 0.142 0.000 1.117 171 L CA 1.296 56.170 54.840 0.056 0.000 0.782 171 L CB -0.508 41.564 42.059 0.022 0.000 0.914 171 L HN 0.366 nan 8.230 nan 0.000 0.441 172 I N -0.162 120.468 120.570 0.101 0.000 2.756 172 I HA -0.140 4.140 4.170 0.183 0.000 0.262 172 I C 2.396 178.697 176.117 0.306 0.000 1.225 172 I CA 0.950 62.360 61.300 0.183 0.000 1.472 172 I CB -0.476 37.580 38.000 0.092 0.000 1.094 172 I HN 0.231 nan 8.210 nan 0.000 0.454 173 G N -0.848 108.107 108.800 0.258 0.000 2.598 173 G HA2 -0.159 3.910 3.960 0.183 0.000 0.215 173 G HA3 -0.159 3.910 3.960 0.183 0.000 0.215 173 G C 1.174 176.386 174.900 0.521 0.000 1.131 173 G CA 0.905 46.191 45.100 0.310 0.000 0.785 173 G HN 0.506 nan 8.290 nan 0.000 0.539 174 C N -2.619 116.985 119.300 0.505 0.000 3.269 174 C HA 0.437 5.006 4.460 0.183 0.000 0.227 174 C C 2.850 178.089 174.990 0.414 0.000 2.518 174 C CA 1.506 60.910 59.018 0.644 0.000 1.174 174 C CB -0.459 27.522 27.740 0.401 0.000 1.363 174 C HN 0.329 nan 8.230 nan 0.000 0.689 175 G N 0.420 109.366 108.800 0.244 0.000 2.446 175 G HA2 -0.163 3.907 3.960 0.183 0.000 0.217 175 G HA3 -0.163 3.907 3.960 0.183 0.000 0.217 175 G C 1.341 176.310 174.900 0.116 0.000 1.168 175 G CA 1.483 46.683 45.100 0.166 0.000 0.771 175 G HN 0.618 nan 8.290 nan 0.000 0.551 176 F N 2.172 122.132 119.950 0.016 0.000 2.084 176 F HA -0.053 4.587 4.527 0.188 0.000 0.296 176 F C 2.903 178.652 175.800 -0.085 0.000 1.111 176 F CA 1.980 59.935 58.000 -0.074 0.000 1.224 176 F CB -0.347 38.547 39.000 -0.178 0.000 0.991 176 F HN 0.150 nan 8.300 nan 0.000 0.471 177 S N -0.330 115.276 115.700 -0.156 0.000 2.383 177 S HA -0.172 4.407 4.470 0.183 0.000 0.227 177 S C 1.936 176.392 174.600 -0.241 0.000 1.026 177 S CA 1.628 59.644 58.200 -0.307 0.000 0.981 177 S CB -0.738 62.177 63.200 -0.475 0.000 0.818 177 S HN 0.487 nan 8.310 nan 0.000 0.472 178 T N 1.684 116.154 114.554 -0.139 0.000 2.652 178 T HA -0.078 4.382 4.350 0.183 0.000 0.267 178 T C 2.068 176.709 174.700 -0.098 0.000 1.039 178 T CA 1.515 63.599 62.100 -0.027 0.000 1.153 178 T CB -0.862 68.117 68.868 0.185 0.000 0.863 178 T HN 0.558 nan 8.240 nan 0.000 0.428 179 G N -0.590 108.123 108.800 -0.144 0.000 2.394 179 G HA2 -0.181 3.888 3.960 0.183 0.000 0.214 179 G HA3 -0.181 3.888 3.960 0.183 0.000 0.214 179 G C 1.402 176.130 174.900 -0.286 0.000 1.176 179 G CA 0.496 45.483 45.100 -0.188 0.000 0.786 179 G HN 0.505 nan 8.290 nan 0.000 0.533 180 Y N 1.800 121.748 120.300 -0.587 0.000 2.145 180 Y HA -0.024 4.638 4.550 0.186 0.000 0.286 180 Y C 2.836 178.518 175.900 -0.364 0.000 1.145 180 Y CA 1.760 59.499 58.100 -0.601 0.000 1.148 180 Y CB -0.436 37.332 38.460 -1.155 0.000 0.981 180 Y HN 0.142 nan 8.280 nan 0.000 0.507 181 G N -1.329 107.382 108.800 -0.147 0.000 2.422 181 G HA2 -0.242 3.828 3.960 0.183 0.000 0.218 181 G HA3 -0.242 3.828 3.960 0.183 0.000 0.218 181 G C 1.831 176.488 174.900 -0.404 0.000 1.146 181 G CA 1.043 45.840 45.100 -0.506 0.000 0.769 181 G HN 0.434 nan 8.290 nan 0.000 0.547 182 S N 0.968 116.516 115.700 -0.254 0.000 2.383 182 S HA -0.077 4.503 4.470 0.183 0.000 0.229 182 S C 2.729 177.328 174.600 -0.001 0.000 1.030 182 S CA 1.335 59.484 58.200 -0.085 0.000 1.002 182 S CB -0.309 62.901 63.200 0.016 0.000 0.829 182 S HN 0.609 nan 8.310 nan 0.000 0.467 183 A N 1.077 123.747 122.820 -0.251 0.000 1.855 183 A HA 0.019 4.448 4.320 0.183 0.000 0.213 183 A C 2.423 179.846 177.584 -0.268 0.000 1.195 183 A CA 1.551 53.422 52.037 -0.277 0.000 0.610 183 A CB -0.793 17.879 19.000 -0.547 0.000 0.837 183 A HN 0.536 nan 8.150 nan 0.000 0.444 184 V N -2.497 117.190 119.914 -0.378 0.000 2.878 184 V HA 0.110 4.339 4.120 0.183 0.000 0.250 184 V C 1.940 177.893 176.094 -0.235 0.000 1.075 184 V CA 2.157 64.259 62.300 -0.330 0.000 1.096 184 V CB -0.347 31.237 31.823 -0.398 0.000 0.724 184 V HN 0.518 nan 8.190 nan 0.000 0.467 185 K N -0.150 120.082 120.400 -0.280 0.000 2.306 185 K HA 0.187 4.617 4.320 0.183 0.000 0.200 185 K C 1.874 178.368 176.600 -0.177 0.000 1.083 185 K CA 1.100 57.233 56.287 -0.256 0.000 0.959 185 K CB 0.687 32.906 32.500 -0.469 0.000 0.994 185 K HN 0.332 nan 8.250 nan 0.000 0.492 186 V N 1.364 121.179 119.914 -0.165 0.000 2.283 186 V HA -0.053 4.177 4.120 0.183 0.000 0.239 186 V C 2.389 178.473 176.094 -0.017 0.000 1.035 186 V CA 1.925 64.179 62.300 -0.076 0.000 1.018 186 V CB -0.482 31.308 31.823 -0.055 0.000 0.658 186 V HN 0.429 nan 8.190 nan 0.000 0.459 187 A N -1.008 121.825 122.820 0.021 0.000 1.930 187 A HA -0.148 4.282 4.320 0.183 0.000 0.217 187 A C 1.268 178.814 177.584 -0.063 0.000 1.175 187 A CA 1.234 53.288 52.037 0.028 0.000 0.627 187 A CB -0.449 18.590 19.000 0.064 0.000 0.815 187 A HN 0.626 nan 8.150 nan 0.000 0.443 188 K N -0.872 119.441 120.400 -0.144 0.000 3.393 188 K HA -0.112 4.317 4.320 0.183 0.000 0.272 188 K C -0.440 175.932 176.600 -0.379 0.000 1.004 188 K CA 0.290 56.474 56.287 -0.173 0.000 0.764 188 K CB -2.107 30.364 32.500 -0.048 0.000 1.373 188 K HN 0.266 nan 8.250 nan 0.000 0.458 189 V N 1.401 120.925 119.914 -0.651 0.000 2.720 189 V HA -0.074 4.155 4.120 0.183 0.000 0.307 189 V C 1.345 177.191 176.094 -0.412 0.000 1.071 189 V CA 0.984 62.676 62.300 -1.014 0.000 1.199 189 V CB 0.757 32.216 31.823 -0.608 0.000 0.900 189 V HN 0.551 nan 8.190 nan 0.000 0.494 190 T N 2.523 116.968 114.554 -0.181 0.000 2.945 190 T HA 0.459 4.919 4.350 0.183 0.000 0.286 190 T C -0.323 174.406 174.700 0.049 0.000 1.025 190 T CA -0.793 61.327 62.100 0.034 0.000 1.039 190 T CB 1.333 70.304 68.868 0.172 0.000 1.068 190 T HN 0.656 nan 8.240 nan 0.000 0.497 191 Q N 0.171 119.990 119.800 0.032 0.000 2.286 191 Q HA 0.369 4.819 4.340 0.183 0.000 0.290 191 Q C 1.386 177.417 176.000 0.052 0.000 1.049 191 Q CA 1.438 57.260 55.803 0.032 0.000 0.923 191 Q CB -0.371 28.380 28.738 0.022 0.000 1.183 191 Q HN 1.279 nan 8.270 nan 0.000 0.383 192 G N 2.352 111.184 108.800 0.053 0.000 2.176 192 G HA2 -0.305 3.765 3.960 0.183 0.000 0.253 192 G HA3 -0.305 3.765 3.960 0.183 0.000 0.253 192 G C 0.076 175.024 174.900 0.080 0.000 0.979 192 G CA 0.301 45.433 45.100 0.054 0.000 0.641 192 G HN 0.901 nan 8.290 nan 0.000 0.530 193 S N -0.529 115.246 115.700 0.126 0.000 2.624 193 S HA 0.689 5.269 4.470 0.183 0.000 0.263 193 S C 0.101 174.805 174.600 0.173 0.000 1.287 193 S CA 0.501 58.817 58.200 0.194 0.000 0.990 193 S CB 1.856 65.302 63.200 0.411 0.000 0.950 193 S HN 0.537 nan 8.310 nan 0.000 0.561 194 T N 1.232 115.891 114.554 0.176 0.000 2.771 194 T HA 0.542 5.001 4.350 0.183 0.000 0.281 194 T C -0.607 174.217 174.700 0.206 0.000 0.982 194 T CA -0.415 61.771 62.100 0.143 0.000 0.978 194 T CB 0.154 69.072 68.868 0.083 0.000 0.930 194 T HN 0.767 nan 8.240 nan 0.000 0.447 195 C N 2.861 122.284 119.300 0.204 0.000 2.561 195 C HA 0.927 5.497 4.460 0.183 0.000 0.319 195 C C 0.344 175.451 174.990 0.196 0.000 1.198 195 C CA -0.817 58.374 59.018 0.288 0.000 1.665 195 C CB 0.806 28.738 27.740 0.320 0.000 2.258 195 C HN 1.003 nan 8.230 nan 0.000 0.493 196 A N 2.113 125.079 122.820 0.243 0.000 2.343 196 A HA 0.791 5.220 4.320 0.183 0.000 0.316 196 A C -1.102 176.662 177.584 0.300 0.000 1.104 196 A CA -0.290 51.838 52.037 0.152 0.000 0.768 196 A CB 0.868 19.923 19.000 0.092 0.000 1.213 196 A HN 0.728 nan 8.150 nan 0.000 0.456 197 V N 2.940 122.937 119.914 0.138 0.000 2.350 197 V HA 0.372 4.601 4.120 0.183 0.000 0.285 197 V C -1.150 175.011 176.094 0.110 0.000 1.014 197 V CA -0.236 62.195 62.300 0.218 0.000 0.831 197 V CB 0.603 32.477 31.823 0.085 0.000 1.000 197 V HN 0.708 nan 8.190 nan 0.000 0.433 198 F N 3.104 123.144 119.950 0.151 0.000 2.404 198 F HA 0.706 5.347 4.527 0.190 0.000 0.358 198 F C 0.951 176.824 175.800 0.123 0.000 1.120 198 F CA 0.017 58.090 58.000 0.123 0.000 1.144 198 F CB 1.373 40.441 39.000 0.114 0.000 1.133 198 F HN 0.757 nan 8.300 nan 0.000 0.495 199 G N 4.203 113.144 108.800 0.234 0.000 3.421 199 G HA2 -0.122 3.948 3.960 0.183 0.000 0.686 199 G HA3 -0.122 3.948 3.960 0.183 0.000 0.686 199 G C -0.813 174.173 174.900 0.142 0.000 1.056 199 G CA -1.081 44.130 45.100 0.186 0.000 0.891 199 G HN 0.692 nan 8.290 nan 0.000 0.514 200 L N 2.724 124.026 121.223 0.131 0.000 3.141 200 L HA 0.450 4.900 4.340 0.183 0.000 0.263 200 L C 1.605 178.531 176.870 0.094 0.000 1.312 200 L CA 0.020 54.929 54.840 0.116 0.000 1.012 200 L CB 0.193 42.347 42.059 0.159 0.000 1.408 200 L HN 0.761 nan 8.230 nan 0.000 0.559 201 G N -0.398 108.452 108.800 0.084 0.000 2.494 201 G HA2 0.310 4.380 3.960 0.183 0.000 0.270 201 G HA3 0.310 4.380 3.960 0.183 0.000 0.270 201 G C 1.074 176.012 174.900 0.063 0.000 1.423 201 G CA 0.244 45.384 45.100 0.067 0.000 1.055 201 G HN 0.255 nan 8.290 nan 0.000 0.536 202 G N -1.360 107.473 108.800 0.056 0.000 2.440 202 G HA2 -0.148 3.922 3.960 0.183 0.000 0.218 202 G HA3 -0.148 3.922 3.960 0.183 0.000 0.218 202 G C 1.613 176.551 174.900 0.062 0.000 1.154 202 G CA 1.515 46.653 45.100 0.062 0.000 0.767 202 G HN 0.406 nan 8.290 nan 0.000 0.552 203 V N 1.302 121.251 119.914 0.058 0.000 2.323 203 V HA 0.018 4.248 4.120 0.183 0.000 0.244 203 V C 3.131 179.234 176.094 0.014 0.000 1.041 203 V CA 1.813 64.139 62.300 0.043 0.000 1.025 203 V CB -1.026 30.839 31.823 0.070 0.000 0.656 203 V HN 0.420 nan 8.190 nan 0.000 0.451 204 G N -0.050 108.774 108.800 0.040 0.000 2.422 204 G HA2 -0.196 3.873 3.960 0.183 0.000 0.218 204 G HA3 -0.196 3.873 3.960 0.183 0.000 0.218 204 G C 1.599 176.498 174.900 -0.001 0.000 1.146 204 G CA 0.809 45.924 45.100 0.025 0.000 0.769 204 G HN 0.456 nan 8.290 nan 0.000 0.547 205 L N 0.789 122.031 121.223 0.031 0.000 2.131 205 L HA -0.077 4.373 4.340 0.183 0.000 0.210 205 L C 3.109 179.997 176.870 0.030 0.000 1.092 205 L CA 1.131 55.995 54.840 0.042 0.000 0.759 205 L CB -0.247 41.855 42.059 0.072 0.000 0.903 205 L HN 0.177 nan 8.230 nan 0.000 0.435 206 S N -0.728 114.978 115.700 0.009 0.000 2.406 206 S HA -0.106 4.474 4.470 0.183 0.000 0.228 206 S C 2.053 176.567 174.600 -0.143 0.000 1.020 206 S CA 0.815 58.991 58.200 -0.040 0.000 0.965 206 S CB -0.082 63.039 63.200 -0.132 0.000 0.798 206 S HN 0.148 nan 8.310 nan 0.000 0.488 207 V N 2.390 122.182 119.914 -0.204 0.000 2.332 207 V HA -0.200 4.029 4.120 0.183 0.000 0.248 207 V C 2.066 177.957 176.094 -0.337 0.000 1.055 207 V CA 1.596 63.664 62.300 -0.387 0.000 1.038 207 V CB -0.676 30.850 31.823 -0.495 0.000 0.651 207 V HN 0.463 nan 8.190 nan 0.000 0.450 208 I N -0.823 119.641 120.570 -0.177 0.000 2.179 208 I HA -0.325 3.955 4.170 0.183 0.000 0.242 208 I C 2.550 178.636 176.117 -0.053 0.000 1.088 208 I CA 1.875 63.113 61.300 -0.103 0.000 1.357 208 I CB -0.331 37.651 38.000 -0.031 0.000 1.051 208 I HN 0.284 nan 8.210 nan 0.000 0.409 209 M N 0.266 119.880 119.600 0.023 0.000 2.082 209 M HA -0.187 4.403 4.480 0.183 0.000 0.258 209 M C 2.372 178.727 176.300 0.091 0.000 1.069 209 M CA 2.235 57.626 55.300 0.150 0.000 1.102 209 M CB -0.964 31.830 32.600 0.322 0.000 1.336 209 M HN 0.393 nan 8.290 nan 0.000 0.404 210 G N -0.644 108.071 108.800 -0.142 0.000 2.402 210 G HA2 -0.187 3.882 3.960 0.183 0.000 0.216 210 G HA3 -0.187 3.882 3.960 0.183 0.000 0.216 210 G C 1.493 176.172 174.900 -0.368 0.000 1.162 210 G CA 0.971 45.724 45.100 -0.580 0.000 0.777 210 G HN 0.482 nan 8.290 nan 0.000 0.539 211 C N 0.134 119.266 119.300 -0.281 0.000 2.429 211 C HA 0.041 4.610 4.460 0.183 0.000 0.277 211 C C 2.722 177.654 174.990 -0.097 0.000 1.262 211 C CA 1.203 60.109 59.018 -0.188 0.000 1.733 211 C CB -0.609 27.050 27.740 -0.135 0.000 2.010 211 C HN 0.585 nan 8.230 nan 0.000 0.483 212 K N 1.291 121.659 120.400 -0.053 0.000 2.057 212 K HA -0.085 4.345 4.320 0.183 0.000 0.206 212 K C 2.127 178.734 176.600 0.012 0.000 1.050 212 K CA 1.477 57.764 56.287 0.000 0.000 0.935 212 K CB -0.315 32.206 32.500 0.035 0.000 0.715 212 K HN 0.370 nan 8.250 nan 0.000 0.439 213 A N 0.970 123.802 122.820 0.019 0.000 1.978 213 A HA -0.095 4.334 4.320 0.183 0.000 0.220 213 A C 2.202 179.783 177.584 -0.005 0.000 1.170 213 A CA 1.819 53.888 52.037 0.054 0.000 0.636 213 A CB -0.690 18.393 19.000 0.138 0.000 0.810 213 A HN 0.482 nan 8.150 nan 0.000 0.448 214 A N -1.922 120.851 122.820 -0.078 0.000 2.235 214 A HA 0.400 4.830 4.320 0.183 0.000 0.208 214 A C 1.770 179.328 177.584 -0.043 0.000 1.172 214 A CA 1.224 53.209 52.037 -0.087 0.000 0.786 214 A CB -0.902 17.997 19.000 -0.169 0.000 0.804 214 A HN 1.923 nan 8.150 nan 0.000 0.479 215 G N -1.826 106.964 108.800 -0.018 0.000 2.132 215 G HA2 0.111 4.180 3.960 0.183 0.000 0.234 215 G HA3 0.111 4.180 3.960 0.183 0.000 0.234 215 G C 0.417 175.325 174.900 0.014 0.000 0.989 215 G CA 0.241 45.344 45.100 0.005 0.000 0.676 215 G HN 1.599 nan 8.290 nan 0.000 0.522 216 A N -0.204 122.622 122.820 0.009 0.000 2.531 216 A HA 0.690 5.119 4.320 0.183 0.000 0.236 216 A C 1.677 179.286 177.584 0.042 0.000 1.062 216 A CA 1.158 53.220 52.037 0.042 0.000 0.760 216 A CB 0.421 19.450 19.000 0.049 0.000 0.995 216 A HN 1.820 nan 8.150 nan 0.000 0.501 217 A N 2.838 125.690 122.820 0.054 0.000 1.975 217 A HA 0.202 4.631 4.320 0.183 0.000 0.215 217 A C 1.167 178.773 177.584 0.036 0.000 1.170 217 A CA 0.769 52.830 52.037 0.041 0.000 0.656 217 A CB 0.090 19.114 19.000 0.040 0.000 0.821 217 A HN 0.774 nan 8.150 nan 0.000 0.449 218 R N -1.018 119.511 120.500 0.047 0.000 2.621 218 R HA 0.679 5.128 4.340 0.183 0.000 0.284 218 R C -1.804 174.523 176.300 0.045 0.000 0.998 218 R CA -0.328 55.793 56.100 0.035 0.000 0.895 218 R CB 1.871 32.189 30.300 0.031 0.000 1.195 218 R HN 0.210 nan 8.270 nan 0.000 0.450 219 I N 4.602 125.185 120.570 0.022 0.000 2.503 219 I HA 0.345 4.624 4.170 0.183 0.000 0.282 219 I C -0.571 175.536 176.117 -0.016 0.000 1.059 219 I CA -0.444 60.869 61.300 0.021 0.000 1.081 219 I CB 1.716 39.722 38.000 0.010 0.000 1.210 219 I HN 0.428 nan 8.210 nan 0.000 0.450 220 I N 5.338 125.892 120.570 -0.026 0.000 2.304 220 I HA 0.384 4.663 4.170 0.183 0.000 0.291 220 I C 0.952 176.991 176.117 -0.130 0.000 1.018 220 I CA -0.303 60.942 61.300 -0.092 0.000 1.260 220 I CB 1.271 39.209 38.000 -0.103 0.000 1.390 220 I HN 0.585 nan 8.210 nan 0.000 0.475 221 G N 5.742 114.442 108.800 -0.166 0.000 2.372 221 G HA2 0.524 4.594 3.960 0.183 0.000 0.283 221 G HA3 0.524 4.594 3.960 0.183 0.000 0.283 221 G C -0.593 174.160 174.900 -0.245 0.000 1.177 221 G CA -0.232 44.771 45.100 -0.161 0.000 0.842 221 G HN 0.377 nan 8.290 nan 0.000 0.503 222 V N 3.001 122.790 119.914 -0.209 0.000 2.483 222 V HA 0.556 4.786 4.120 0.183 0.000 0.297 222 V C -0.848 175.278 176.094 0.054 0.000 1.027 222 V CA -0.742 61.431 62.300 -0.212 0.000 0.855 222 V CB 1.765 33.188 31.823 -0.667 0.000 0.995 222 V HN 0.806 nan 8.190 nan 0.000 0.424 223 D N 2.508 123.065 120.400 0.262 0.000 2.717 223 D HA 0.347 5.096 4.640 0.183 0.000 0.223 223 D C 0.539 176.986 176.300 0.246 0.000 1.240 223 D CA -0.477 53.689 54.000 0.277 0.000 0.801 223 D CB 2.536 43.521 40.800 0.309 0.000 1.556 223 D HN 0.505 nan 8.370 nan 0.000 0.462 224 I N -0.230 120.425 120.570 0.143 0.000 3.428 224 I HA 0.186 4.465 4.170 0.183 0.000 0.286 224 I C 0.533 176.646 176.117 -0.007 0.000 1.287 224 I CA 0.146 61.501 61.300 0.091 0.000 1.396 224 I CB -0.076 37.977 38.000 0.088 0.000 1.062 224 I HN -0.040 nan 8.210 nan 0.000 0.471 225 N N 2.904 121.563 118.700 -0.068 0.000 2.609 225 N HA 0.111 4.961 4.740 0.183 0.000 0.234 225 N C 0.872 176.101 175.510 -0.469 0.000 1.001 225 N CA -0.437 52.511 53.050 -0.169 0.000 0.926 225 N CB 1.044 39.476 38.487 -0.091 0.000 1.130 225 N HN 0.411 nan 8.380 nan 0.000 0.510 226 K N 1.537 121.566 120.400 -0.618 0.000 2.362 226 K HA -0.047 4.382 4.320 0.183 0.000 0.200 226 K C 0.027 176.165 176.600 -0.769 0.000 1.046 226 K CA 0.913 56.467 56.287 -1.221 0.000 0.952 226 K CB 0.269 32.391 32.500 -0.630 0.000 0.753 226 K HN 0.197 nan 8.250 nan 0.000 0.466 227 D N 1.524 121.699 120.400 -0.375 0.000 2.309 227 D HA -0.083 4.667 4.640 0.183 0.000 0.212 227 D C 1.203 177.423 176.300 -0.132 0.000 0.968 227 D CA 0.810 54.698 54.000 -0.187 0.000 0.882 227 D CB 0.140 40.878 40.800 -0.103 0.000 0.918 227 D HN 0.223 nan 8.370 nan 0.000 0.503 228 K N -0.117 120.171 120.400 -0.186 0.000 2.459 228 K HA 0.028 4.457 4.320 0.183 0.000 0.193 228 K C 1.418 178.127 176.600 0.181 0.000 1.030 228 K CA 0.038 56.326 56.287 0.002 0.000 1.026 228 K CB -0.031 32.493 32.500 0.041 0.000 0.809 228 K HN 0.178 nan 8.250 nan 0.000 0.504 229 F N 1.259 121.223 119.950 0.023 0.000 2.206 229 F HA 0.031 4.668 4.527 0.182 0.000 0.298 229 F C 2.411 178.223 175.800 0.020 0.000 1.090 229 F CA 0.102 58.114 58.000 0.020 0.000 1.323 229 F CB -1.248 37.763 39.000 0.018 0.000 1.028 229 F HN -0.039 nan 8.300 nan 0.000 0.492 230 A N 0.141 123.088 122.820 0.212 0.000 1.877 230 A HA -0.249 4.180 4.320 0.183 0.000 0.216 230 A C 2.247 179.891 177.584 0.099 0.000 1.186 230 A CA 2.127 54.240 52.037 0.127 0.000 0.620 230 A CB -0.660 18.389 19.000 0.082 0.000 0.822 230 A HN 0.211 nan 8.150 nan 0.000 0.443 231 K N 0.213 120.670 120.400 0.095 0.000 2.097 231 K HA 0.092 4.522 4.320 0.183 0.000 0.205 231 K C 1.939 178.590 176.600 0.085 0.000 1.050 231 K CA 1.537 57.871 56.287 0.079 0.000 0.938 231 K CB -0.619 31.924 32.500 0.071 0.000 0.718 231 K HN 0.310 nan 8.250 nan 0.000 0.442 232 A N 1.043 123.927 122.820 0.107 0.000 1.908 232 A HA -0.202 4.227 4.320 0.183 0.000 0.218 232 A C 1.971 179.588 177.584 0.056 0.000 1.181 232 A CA 1.958 54.046 52.037 0.085 0.000 0.627 232 A CB -0.472 18.589 19.000 0.102 0.000 0.818 232 A HN 0.390 nan 8.150 nan 0.000 0.445 233 K N -0.397 120.038 120.400 0.057 0.000 2.097 233 K HA -0.143 4.286 4.320 0.183 0.000 0.206 233 K C 1.944 178.569 176.600 0.042 0.000 1.049 233 K CA 1.495 57.804 56.287 0.037 0.000 0.933 233 K CB -0.190 32.333 32.500 0.037 0.000 0.717 233 K HN 0.625 nan 8.250 nan 0.000 0.442 234 E N 0.452 120.683 120.200 0.052 0.000 2.118 234 E HA -0.170 4.289 4.350 0.183 0.000 0.195 234 E C 1.781 178.414 176.600 0.055 0.000 0.992 234 E CA 1.651 58.081 56.400 0.050 0.000 0.804 234 E CB -0.028 29.703 29.700 0.052 0.000 0.741 234 E HN 0.254 nan 8.360 nan 0.000 0.458 235 V N -3.624 116.327 119.914 0.062 0.000 3.649 235 V HA 0.426 4.655 4.120 0.183 0.000 0.275 235 V C 1.097 177.228 176.094 0.062 0.000 1.281 235 V CA 0.662 63.006 62.300 0.073 0.000 1.143 235 V CB 0.385 32.262 31.823 0.090 0.000 0.892 235 V HN 0.292 nan 8.190 nan 0.000 0.441 236 G N -0.624 108.202 108.800 0.044 0.000 2.613 236 G HA2 0.103 4.172 3.960 0.183 0.000 0.199 236 G HA3 0.103 4.172 3.960 0.183 0.000 0.199 236 G C 0.417 175.326 174.900 0.015 0.000 0.991 236 G CA -0.026 45.093 45.100 0.032 0.000 0.756 236 G HN 1.375 nan 8.290 nan 0.000 0.515 237 A N 1.096 123.922 122.820 0.008 0.000 2.511 237 A HA 0.547 4.976 4.320 0.183 0.000 0.242 237 A C 1.658 179.232 177.584 -0.017 0.000 1.069 237 A CA 1.628 53.657 52.037 -0.014 0.000 0.763 237 A CB 0.246 19.227 19.000 -0.032 0.000 1.001 237 A HN 1.271 nan 8.150 nan 0.000 0.498 238 T N -0.251 114.288 114.554 -0.023 0.000 3.054 238 T HA 0.276 4.736 4.350 0.183 0.000 0.259 238 T C 0.210 174.886 174.700 -0.040 0.000 1.092 238 T CA 1.005 63.093 62.100 -0.020 0.000 1.121 238 T CB -0.213 68.650 68.868 -0.008 0.000 0.912 238 T HN 0.752 nan 8.240 nan 0.000 0.489 239 E N -0.930 119.225 120.200 -0.074 0.000 2.380 239 E HA 0.601 5.061 4.350 0.183 0.000 0.281 239 E C -1.777 174.693 176.600 -0.216 0.000 0.999 239 E CA -0.855 55.476 56.400 -0.115 0.000 0.800 239 E CB 1.717 31.365 29.700 -0.086 0.000 1.228 239 E HN 0.155 nan 8.360 nan 0.000 0.436 240 C N 1.398 120.486 119.300 -0.353 0.000 2.626 240 C HA 0.841 5.411 4.460 0.183 0.000 0.310 240 C C -0.753 173.850 174.990 -0.646 0.000 1.191 240 C CA -0.691 57.905 59.018 -0.703 0.000 1.517 240 C CB 1.182 28.074 27.740 -1.413 0.000 2.102 240 C HN 0.591 nan 8.230 nan 0.000 0.479 241 V N 1.136 120.742 119.914 -0.513 0.000 2.709 241 V HA 0.689 4.919 4.120 0.183 0.000 0.308 241 V C -0.882 175.283 176.094 0.118 0.000 1.062 241 V CA -0.440 61.795 62.300 -0.110 0.000 0.901 241 V CB 1.906 33.712 31.823 -0.028 0.000 1.003 241 V HN 0.822 nan 8.190 nan 0.000 0.425 242 N N 4.353 123.280 118.700 0.379 0.000 2.444 242 N HA 0.532 5.382 4.740 0.183 0.000 0.262 242 N C -1.945 173.779 175.510 0.357 0.000 0.974 242 N CA -2.335 50.960 53.050 0.408 0.000 0.933 242 N CB 2.149 40.870 38.487 0.389 0.000 1.137 242 N HN 0.380 nan 8.380 nan 0.000 0.498 243 P HA -0.156 nan 4.420 nan 0.000 0.217 243 P C 0.613 178.077 177.300 0.272 0.000 1.148 243 P CA 1.460 64.710 63.100 0.251 0.000 0.828 243 P CB 0.321 32.122 31.700 0.169 0.000 0.783 244 Q N -1.052 118.866 119.800 0.197 0.000 2.364 244 Q HA -0.119 4.331 4.340 0.183 0.000 0.207 244 Q C 0.994 177.053 176.000 0.097 0.000 0.970 244 Q CA 0.824 56.704 55.803 0.128 0.000 0.888 244 Q CB -0.422 28.367 28.738 0.086 0.000 0.951 244 Q HN 0.337 nan 8.270 nan 0.000 0.469 245 D N -0.711 119.747 120.400 0.096 0.000 2.355 245 D HA -0.008 4.741 4.640 0.183 0.000 0.218 245 D C -0.489 175.646 176.300 -0.275 0.000 1.004 245 D CA 0.662 54.590 54.000 -0.120 0.000 0.880 245 D CB 0.221 40.868 40.800 -0.255 0.000 0.911 245 D HN 0.170 nan 8.370 nan 0.000 0.528 246 Y N -0.069 120.253 120.300 0.036 0.000 2.468 246 Y HA 0.309 4.970 4.550 0.186 0.000 0.342 246 Y C 1.369 177.284 175.900 0.025 0.000 1.021 246 Y CA -0.828 57.288 58.100 0.028 0.000 1.079 246 Y CB 1.666 40.143 38.460 0.027 0.000 1.226 246 Y HN -0.407 nan 8.280 nan 0.000 0.460 247 K N 1.732 122.233 120.400 0.169 0.000 2.444 247 K HA 0.070 4.499 4.320 0.183 0.000 0.193 247 K C -0.158 176.503 176.600 0.101 0.000 1.024 247 K CA 0.246 56.595 56.287 0.104 0.000 1.077 247 K CB 0.196 32.735 32.500 0.065 0.000 0.833 247 K HN 0.537 nan 8.250 nan 0.000 0.517 248 K N 0.573 121.052 120.400 0.133 0.000 2.443 248 K HA 0.433 4.863 4.320 0.183 0.000 0.251 248 K C -3.195 173.438 176.600 0.056 0.000 0.972 248 K CA -2.320 54.013 56.287 0.075 0.000 0.833 248 K CB 1.244 33.777 32.500 0.055 0.000 1.317 248 K HN -0.348 nan 8.250 nan 0.000 0.441 249 P HA 0.017 nan 4.420 nan 0.000 0.266 249 P C 0.509 177.793 177.300 -0.025 0.000 1.195 249 P CA -0.306 62.802 63.100 0.014 0.000 0.768 249 P CB 0.345 32.047 31.700 0.004 0.000 0.838 250 I N 2.643 123.204 120.570 -0.014 0.000 2.614 250 I HA -0.242 4.037 4.170 0.183 0.000 0.258 250 I C 2.162 178.257 176.117 -0.037 0.000 1.189 250 I CA 1.368 62.621 61.300 -0.078 0.000 1.462 250 I CB -0.591 37.400 38.000 -0.015 0.000 1.092 250 I HN 0.419 nan 8.210 nan 0.000 0.442 251 Q N -0.299 119.510 119.800 0.014 0.000 2.170 251 Q HA -0.234 4.215 4.340 0.183 0.000 0.203 251 Q C 1.743 177.718 176.000 -0.041 0.000 0.976 251 Q CA 1.697 57.504 55.803 0.007 0.000 0.858 251 Q CB -0.652 28.073 28.738 -0.021 0.000 0.907 251 Q HN 0.571 nan 8.270 nan 0.000 0.433 252 E N 0.904 121.072 120.200 -0.053 0.000 2.047 252 E HA -0.118 4.342 4.350 0.183 0.000 0.191 252 E C 2.234 178.785 176.600 -0.082 0.000 0.987 252 E CA 1.323 57.688 56.400 -0.059 0.000 0.799 252 E CB 0.019 29.694 29.700 -0.042 0.000 0.752 252 E HN 0.183 nan 8.360 nan 0.000 0.449 253 V N 1.748 121.578 119.914 -0.139 0.000 2.282 253 V HA -0.285 3.945 4.120 0.183 0.000 0.249 253 V C 2.356 178.354 176.094 -0.161 0.000 1.057 253 V CA 1.644 63.817 62.300 -0.213 0.000 1.032 253 V CB -0.500 31.011 31.823 -0.520 0.000 0.645 253 V HN 0.261 nan 8.190 nan 0.000 0.447 254 L N -0.548 120.592 121.223 -0.138 0.000 2.093 254 L HA -0.140 4.310 4.340 0.183 0.000 0.208 254 L C 2.630 179.462 176.870 -0.064 0.000 1.085 254 L CA 1.762 56.546 54.840 -0.094 0.000 0.755 254 L CB -0.907 41.121 42.059 -0.051 0.000 0.904 254 L HN 0.352 nan 8.230 nan 0.000 0.435 255 T N -0.662 113.855 114.554 -0.062 0.000 2.746 255 T HA -0.195 4.265 4.350 0.183 0.000 0.267 255 T C 1.731 176.400 174.700 -0.052 0.000 1.039 255 T CA 1.420 63.484 62.100 -0.061 0.000 1.142 255 T CB -0.135 68.693 68.868 -0.067 0.000 0.866 255 T HN 0.392 nan 8.240 nan 0.000 0.444 256 E N 0.700 120.870 120.200 -0.050 0.000 2.072 256 E HA -0.038 4.421 4.350 0.183 0.000 0.191 256 E C 2.234 178.817 176.600 -0.029 0.000 0.985 256 E CA 1.005 57.384 56.400 -0.035 0.000 0.801 256 E CB -0.225 29.457 29.700 -0.029 0.000 0.750 256 E HN 0.462 nan 8.360 nan 0.000 0.452 257 M N 0.554 120.131 119.600 -0.039 0.000 2.213 257 M HA -0.121 4.469 4.480 0.183 0.000 0.263 257 M C 1.999 178.287 176.300 -0.021 0.000 1.062 257 M CA 1.355 56.638 55.300 -0.029 0.000 1.105 257 M CB -0.052 32.521 32.600 -0.045 0.000 1.385 257 M HN 0.035 nan 8.290 nan 0.000 0.417 258 S N -1.119 114.566 115.700 -0.025 0.000 2.614 258 S HA 0.184 4.764 4.470 0.183 0.000 0.230 258 S C 0.119 174.712 174.600 -0.012 0.000 0.952 258 S CA -0.405 57.787 58.200 -0.014 0.000 0.949 258 S CB -0.742 62.448 63.200 -0.017 0.000 0.786 258 S HN 0.578 nan 8.310 nan 0.000 0.478 259 N N 1.091 119.782 118.700 -0.015 0.000 2.725 259 N HA -0.139 4.710 4.740 0.183 0.000 0.251 259 N C 0.603 176.101 175.510 -0.021 0.000 1.031 259 N CA 0.611 53.654 53.050 -0.012 0.000 0.720 259 N CB -1.441 37.046 38.487 -0.000 0.000 0.930 259 N HN 0.891 nan 8.380 nan 0.000 0.543 260 G N -2.172 106.604 108.800 -0.040 0.000 2.198 260 G HA2 0.399 4.469 3.960 0.183 0.000 0.156 260 G HA3 0.399 4.469 3.960 0.183 0.000 0.156 260 G C 0.338 175.176 174.900 -0.105 0.000 1.012 260 G CA 0.022 45.084 45.100 -0.065 0.000 0.692 260 G HN 1.371 nan 8.290 nan 0.000 0.492 261 G N -1.822 106.924 108.800 -0.091 0.000 2.465 261 G HA2 0.494 4.563 3.960 0.183 0.000 0.681 261 G HA3 0.494 4.563 3.960 0.183 0.000 0.681 261 G C -0.027 174.814 174.900 -0.097 0.000 1.340 261 G CA 0.119 45.148 45.100 -0.119 0.000 0.884 261 G HN 1.893 nan 8.290 nan 0.000 0.650 262 V N -0.817 119.049 119.914 -0.081 0.000 2.953 262 V HA 0.610 4.839 4.120 0.183 0.000 0.304 262 V C 1.115 177.145 176.094 -0.106 0.000 1.073 262 V CA 0.570 62.844 62.300 -0.043 0.000 1.064 262 V CB 1.614 33.446 31.823 0.014 0.000 1.047 262 V HN 0.718 nan 8.190 nan 0.000 0.478 263 D N 0.970 121.319 120.400 -0.085 0.000 2.123 263 D HA 0.062 4.812 4.640 0.183 0.000 0.200 263 D C -0.069 175.752 176.300 -0.800 0.000 0.976 263 D CA 1.944 55.731 54.000 -0.355 0.000 0.831 263 D CB 0.086 40.719 40.800 -0.278 0.000 0.974 263 D HN 0.571 nan 8.370 nan 0.000 0.469 264 F N -0.062 119.893 119.950 0.007 0.000 2.561 264 F HA 0.249 4.878 4.527 0.170 0.000 0.313 264 F C 0.077 175.798 175.800 -0.133 0.000 1.126 264 F CA -1.016 56.919 58.000 -0.108 0.000 0.918 264 F CB 2.057 41.035 39.000 -0.038 0.000 1.199 264 F HN -0.318 nan 8.300 nan 0.000 0.444 265 S N 1.471 117.076 115.700 -0.157 0.000 2.599 265 S HA 0.888 5.468 4.470 0.183 0.000 0.294 265 S C -1.391 172.978 174.600 -0.385 0.000 1.094 265 S CA -0.724 57.445 58.200 -0.052 0.000 0.931 265 S CB 1.917 65.169 63.200 0.085 0.000 1.093 265 S HN 0.332 nan 8.310 nan 0.000 0.488 266 F N 0.355 120.450 119.950 0.241 0.000 2.557 266 F HA 0.473 5.125 4.527 0.208 0.000 0.316 266 F C 0.131 176.062 175.800 0.218 0.000 1.141 266 F CA -0.626 57.485 58.000 0.186 0.000 0.922 266 F CB 1.937 41.020 39.000 0.140 0.000 1.194 266 F HN 0.605 nan 8.300 nan 0.000 0.443 267 E N 2.912 123.268 120.200 0.261 0.000 2.115 267 E HA 0.434 4.894 4.350 0.183 0.000 0.282 267 E C -0.795 175.934 176.600 0.216 0.000 0.987 267 E CA -0.122 56.385 56.400 0.179 0.000 0.797 267 E CB 1.612 31.341 29.700 0.047 0.000 1.086 267 E HN 0.524 nan 8.360 nan 0.000 0.397 268 V N 6.382 126.438 119.914 0.237 0.000 2.771 268 V HA 0.225 4.454 4.120 0.183 0.000 0.355 268 V C 0.714 176.913 176.094 0.174 0.000 1.289 268 V CA -0.088 62.327 62.300 0.190 0.000 1.231 268 V CB -0.378 31.548 31.823 0.172 0.000 1.396 268 V HN 0.615 nan 8.190 nan 0.000 0.628 269 I N 0.419 121.091 120.570 0.170 0.000 3.746 269 I HA 0.589 4.868 4.170 0.183 0.000 0.262 269 I C 1.554 177.769 176.117 0.163 0.000 1.153 269 I CA 0.735 62.133 61.300 0.164 0.000 1.395 269 I CB 0.655 38.755 38.000 0.166 0.000 1.589 269 I HN 0.433 nan 8.210 nan 0.000 0.441 270 G N 2.490 111.367 108.800 0.128 0.000 2.327 270 G HA2 -0.118 3.952 3.960 0.183 0.000 0.159 270 G HA3 -0.118 3.952 3.960 0.183 0.000 0.159 270 G C -0.264 174.667 174.900 0.052 0.000 1.056 270 G CA -0.661 44.497 45.100 0.096 0.000 0.751 270 G HN 0.215 nan 8.290 nan 0.000 0.488 271 R N -0.572 119.959 120.500 0.052 0.000 2.686 271 R HA 0.615 5.065 4.340 0.183 0.000 0.286 271 R C 1.568 177.883 176.300 0.024 0.000 0.969 271 R CA -1.001 55.120 56.100 0.035 0.000 0.898 271 R CB 1.362 31.692 30.300 0.050 0.000 1.183 271 R HN 0.087 nan 8.270 nan 0.000 0.456 272 L N 1.495 122.729 121.223 0.018 0.000 2.042 272 L HA -0.256 4.193 4.340 0.183 0.000 0.210 272 L C 1.878 178.764 176.870 0.026 0.000 1.076 272 L CA 1.553 56.407 54.840 0.024 0.000 0.749 272 L CB -0.475 41.595 42.059 0.018 0.000 0.893 272 L HN 0.757 nan 8.230 nan 0.000 0.432 273 D N -0.461 119.949 120.400 0.017 0.000 2.117 273 D HA -0.196 4.554 4.640 0.183 0.000 0.197 273 D C 1.931 178.214 176.300 -0.028 0.000 0.987 273 D CA 2.016 56.019 54.000 0.005 0.000 0.829 273 D CB -0.940 39.869 40.800 0.014 0.000 0.961 273 D HN 0.384 nan 8.370 nan 0.000 0.460 274 T N -1.720 112.815 114.554 -0.032 0.000 2.915 274 T HA -0.036 4.423 4.350 0.183 0.000 0.269 274 T C 2.220 176.784 174.700 -0.226 0.000 1.071 274 T CA 0.866 62.885 62.100 -0.135 0.000 1.132 274 T CB -0.453 68.386 68.868 -0.049 0.000 0.878 274 T HN 0.089 nan 8.240 nan 0.000 0.479 275 M N 0.826 120.389 119.600 -0.061 0.000 2.117 275 M HA -0.042 4.547 4.480 0.183 0.000 0.262 275 M C 2.448 178.769 176.300 0.034 0.000 1.065 275 M CA 1.316 56.645 55.300 0.047 0.000 1.114 275 M CB -0.528 32.173 32.600 0.169 0.000 1.361 275 M HN 0.144 nan 8.290 nan 0.000 0.408 276 V N -0.432 119.478 119.914 -0.007 0.000 2.358 276 V HA -0.212 4.018 4.120 0.183 0.000 0.246 276 V C 2.290 178.249 176.094 -0.224 0.000 1.047 276 V CA 2.064 64.293 62.300 -0.120 0.000 1.035 276 V CB -0.954 30.833 31.823 -0.061 0.000 0.658 276 V HN 0.487 nan 8.190 nan 0.000 0.452 277 T N 0.504 114.932 114.554 -0.209 0.000 2.746 277 T HA -0.166 4.294 4.350 0.183 0.000 0.267 277 T C 2.058 176.555 174.700 -0.339 0.000 1.039 277 T CA 1.706 63.673 62.100 -0.221 0.000 1.142 277 T CB -0.380 68.389 68.868 -0.164 0.000 0.866 277 T HN 0.567 nan 8.240 nan 0.000 0.444 278 A N 1.026 123.488 122.820 -0.597 0.000 1.930 278 A HA 0.013 4.442 4.320 0.183 0.000 0.217 278 A C 2.221 179.615 177.584 -0.318 0.000 1.175 278 A CA 1.196 52.871 52.037 -0.603 0.000 0.627 278 A CB -0.737 17.843 19.000 -0.701 0.000 0.815 278 A HN 0.423 nan 8.150 nan 0.000 0.443 279 L N -0.043 120.940 121.223 -0.399 0.000 2.017 279 L HA -0.108 4.341 4.340 0.183 0.000 0.208 279 L C 2.481 179.113 176.870 -0.397 0.000 1.073 279 L CA 2.608 57.116 54.840 -0.554 0.000 0.745 279 L CB -0.610 40.803 42.059 -1.076 0.000 0.894 279 L HN 0.271 nan 8.230 nan 0.000 0.432 280 S N -1.024 114.482 115.700 -0.324 0.000 2.382 280 S HA -0.214 4.366 4.470 0.183 0.000 0.228 280 S C 2.080 176.577 174.600 -0.172 0.000 1.027 280 S CA 1.301 59.360 58.200 -0.235 0.000 0.991 280 S CB -0.922 62.169 63.200 -0.182 0.000 0.823 280 S HN 0.830 nan 8.310 nan 0.000 0.469 281 C N 1.855 121.082 119.300 -0.122 0.000 2.522 281 C HA 0.282 4.852 4.460 0.183 0.000 0.271 281 C C 1.587 176.524 174.990 -0.089 0.000 1.425 281 C CA -1.278 57.705 59.018 -0.058 0.000 1.751 281 C CB -2.446 25.335 27.740 0.069 0.000 1.775 281 C HN 0.677 nan 8.230 nan 0.000 0.557 282 C N 1.066 120.279 119.300 -0.146 0.000 2.534 282 C HA 0.417 4.986 4.460 0.183 0.000 0.385 282 C C 0.606 175.446 174.990 -0.249 0.000 1.264 282 C CA -0.593 58.313 59.018 -0.186 0.000 2.342 282 C CB 0.092 27.707 27.740 -0.208 0.000 2.564 282 C HN 0.679 nan 8.230 nan 0.000 0.603 283 Q N 1.941 121.545 119.800 -0.327 0.000 2.315 283 Q HA 0.002 4.452 4.340 0.183 0.000 0.289 283 Q C 1.402 177.130 176.000 -0.452 0.000 1.044 283 Q CA 0.981 56.510 55.803 -0.458 0.000 0.920 283 Q CB 0.740 29.003 28.738 -0.792 0.000 1.214 283 Q HN 1.022 nan 8.270 nan 0.000 0.392 284 E N 2.983 122.973 120.200 -0.350 0.000 2.268 284 E HA -0.137 4.323 4.350 0.183 0.000 0.195 284 E C 0.959 177.415 176.600 -0.240 0.000 0.995 284 E CA 1.139 57.384 56.400 -0.258 0.000 0.836 284 E CB 0.025 29.611 29.700 -0.189 0.000 0.763 284 E HN 0.570 nan 8.360 nan 0.000 0.491 285 A N 0.574 123.210 122.820 -0.306 0.000 1.997 285 A HA 0.043 4.473 4.320 0.183 0.000 0.212 285 A C 1.208 178.741 177.584 -0.086 0.000 1.178 285 A CA 0.719 52.656 52.037 -0.166 0.000 0.698 285 A CB -0.220 18.736 19.000 -0.073 0.000 0.842 285 A HN 0.552 nan 8.150 nan 0.000 0.458 286 Y N -3.295 116.939 120.300 -0.110 0.000 2.729 286 Y HA 0.510 5.167 4.550 0.177 0.000 0.266 286 Y C 0.680 176.463 175.900 -0.194 0.000 1.064 286 Y CA -1.133 56.890 58.100 -0.127 0.000 1.251 286 Y CB -0.804 37.588 38.460 -0.113 0.000 1.379 286 Y HN 0.093 nan 8.280 nan 0.000 0.569 287 G N 1.391 110.022 108.800 -0.281 0.000 2.594 287 G HA2 0.450 4.519 3.960 0.183 0.000 0.243 287 G HA3 0.450 4.519 3.960 0.183 0.000 0.243 287 G C -0.997 173.771 174.900 -0.219 0.000 1.229 287 G CA -0.089 44.840 45.100 -0.285 0.000 0.843 287 G HN 0.118 nan 8.290 nan 0.000 0.578 288 V N 0.341 120.096 119.914 -0.264 0.000 2.588 288 V HA 0.599 4.829 4.120 0.183 0.000 0.304 288 V C -0.024 175.992 176.094 -0.129 0.000 1.042 288 V CA -0.723 61.504 62.300 -0.122 0.000 0.877 288 V CB 1.848 33.680 31.823 0.014 0.000 0.996 288 V HN 0.803 nan 8.190 nan 0.000 0.425 289 S N 3.405 119.057 115.700 -0.080 0.000 2.502 289 S HA 0.777 5.357 4.470 0.183 0.000 0.304 289 S C -0.981 173.652 174.600 0.055 0.000 1.097 289 S CA -0.439 57.710 58.200 -0.086 0.000 1.045 289 S CB 1.588 64.713 63.200 -0.126 0.000 1.019 289 S HN 0.481 nan 8.310 nan 0.000 0.481 290 V N 6.339 126.192 119.914 -0.102 0.000 2.417 290 V HA 0.479 4.708 4.120 0.183 0.000 0.291 290 V C -0.154 175.993 176.094 0.090 0.000 1.024 290 V CA -0.690 61.610 62.300 0.001 0.000 0.861 290 V CB 1.433 33.244 31.823 -0.020 0.000 0.985 290 V HN 0.823 nan 8.190 nan 0.000 0.436 291 I N 4.925 125.531 120.570 0.060 0.000 2.352 291 I HA 0.199 4.479 4.170 0.183 0.000 0.290 291 I C 0.743 176.890 176.117 0.050 0.000 1.036 291 I CA 0.120 61.446 61.300 0.043 0.000 1.336 291 I CB 1.383 39.336 38.000 -0.079 0.000 1.407 291 I HN 0.418 nan 8.210 nan 0.000 0.497 292 V N 5.169 125.145 119.914 0.103 0.000 3.151 292 V HA 0.167 4.396 4.120 0.183 0.000 0.241 292 V C 1.303 177.458 176.094 0.101 0.000 1.173 292 V CA 0.259 62.623 62.300 0.107 0.000 1.154 292 V CB 0.139 32.048 31.823 0.145 0.000 0.898 292 V HN 0.850 nan 8.190 nan 0.000 0.473 293 G N 0.590 109.455 108.800 0.109 0.000 2.544 293 G HA2 0.370 4.439 3.960 0.183 0.000 0.242 293 G HA3 0.370 4.439 3.960 0.183 0.000 0.242 293 G C -0.570 174.385 174.900 0.092 0.000 1.247 293 G CA 0.022 45.195 45.100 0.121 0.000 0.840 293 G HN 0.095 nan 8.290 nan 0.000 0.578 294 V N 4.699 124.694 119.914 0.135 0.000 2.350 294 V HA 0.307 4.537 4.120 0.183 0.000 0.276 294 V C -1.487 174.596 176.094 -0.020 0.000 1.028 294 V CA -1.133 61.213 62.300 0.077 0.000 0.860 294 V CB 1.428 33.351 31.823 0.166 0.000 0.990 294 V HN 0.693 nan 8.190 nan 0.000 0.453 295 P HA 0.418 nan 4.420 nan 0.000 0.278 295 P C -2.853 174.371 177.300 -0.126 0.000 1.266 295 P CA -2.244 60.809 63.100 -0.079 0.000 0.807 295 P CB 0.301 31.971 31.700 -0.050 0.000 1.094 296 P HA 0.067 nan 4.420 nan 0.000 0.268 296 P C -0.312 176.947 177.300 -0.067 0.000 1.205 296 P CA 0.319 63.355 63.100 -0.107 0.000 0.771 296 P CB -0.091 31.566 31.700 -0.072 0.000 0.858 297 D N 1.778 122.144 120.400 -0.057 0.000 2.533 297 D HA 0.003 4.753 4.640 0.183 0.000 0.236 297 D C -0.013 176.272 176.300 -0.026 0.000 1.137 297 D CA 1.018 54.999 54.000 -0.033 0.000 0.867 297 D CB -0.085 40.703 40.800 -0.020 0.000 1.170 297 D HN 0.311 nan 8.370 nan 0.000 0.474 298 S N 0.669 116.356 115.700 -0.022 0.000 3.490 298 S HA -0.230 4.350 4.470 0.183 0.000 0.301 298 S C -0.407 174.182 174.600 -0.018 0.000 1.233 298 S CA 0.513 58.702 58.200 -0.018 0.000 0.914 298 S CB -1.446 61.748 63.200 -0.012 0.000 1.047 298 S HN 0.719 nan 8.310 nan 0.000 0.602 299 Q N 0.617 120.403 119.800 -0.023 0.000 2.312 299 Q HA 0.445 4.895 4.340 0.183 0.000 0.263 299 Q C -0.176 175.812 176.000 -0.020 0.000 0.995 299 Q CA -0.431 55.361 55.803 -0.019 0.000 0.853 299 Q CB 1.194 29.920 28.738 -0.019 0.000 1.300 299 Q HN 0.402 nan 8.270 nan 0.000 0.448 300 N N 1.782 120.474 118.700 -0.013 0.000 2.487 300 N HA 0.354 5.204 4.740 0.183 0.000 0.292 300 N C -0.712 174.799 175.510 0.002 0.000 1.108 300 N CA -0.522 52.521 53.050 -0.011 0.000 0.956 300 N CB 1.023 39.506 38.487 -0.007 0.000 1.176 300 N HN 0.310 nan 8.380 nan 0.000 0.484 301 L N -0.409 120.821 121.223 0.012 0.000 2.431 301 L HA 0.634 5.084 4.340 0.183 0.000 0.260 301 L C 0.310 177.208 176.870 0.047 0.000 1.098 301 L CA -0.427 54.436 54.840 0.040 0.000 0.800 301 L CB 0.967 43.074 42.059 0.080 0.000 1.210 301 L HN 0.295 nan 8.230 nan 0.000 0.465 302 S N 1.307 117.036 115.700 0.048 0.000 2.473 302 S HA 0.898 5.478 4.470 0.183 0.000 0.307 302 S C -0.606 174.019 174.600 0.043 0.000 1.094 302 S CA -0.653 57.570 58.200 0.039 0.000 1.070 302 S CB 0.754 63.965 63.200 0.019 0.000 1.019 302 S HN 0.870 nan 8.310 nan 0.000 0.480 303 M N 2.960 122.587 119.600 0.044 0.000 2.578 303 M HA 0.592 5.182 4.480 0.183 0.000 0.276 303 M C -1.240 175.058 176.300 -0.004 0.000 1.245 303 M CA -0.774 54.534 55.300 0.012 0.000 0.871 303 M CB 1.136 33.749 32.600 0.022 0.000 1.722 303 M HN 0.403 nan 8.290 nan 0.000 0.473 304 N N 2.155 120.830 118.700 -0.041 0.000 2.414 304 N HA 0.441 5.291 4.740 0.183 0.000 0.256 304 N C -2.059 173.423 175.510 -0.047 0.000 1.029 304 N CA -1.817 51.210 53.050 -0.039 0.000 0.948 304 N CB 1.452 39.908 38.487 -0.051 0.000 1.102 304 N HN 0.591 nan 8.380 nan 0.000 0.496 305 P HA -0.085 nan 4.420 nan 0.000 0.230 305 P C 1.407 178.685 177.300 -0.037 0.000 1.158 305 P CA 0.535 63.626 63.100 -0.015 0.000 0.769 305 P CB 0.303 32.007 31.700 0.006 0.000 0.807 306 M N -0.660 118.913 119.600 -0.046 0.000 2.346 306 M HA -0.080 4.509 4.480 0.183 0.000 0.263 306 M C 2.082 178.333 176.300 -0.081 0.000 1.064 306 M CA 1.086 56.352 55.300 -0.055 0.000 1.083 306 M CB -1.446 31.122 32.600 -0.053 0.000 1.399 306 M HN 0.035 nan 8.290 nan 0.000 0.435 307 L N -0.890 120.267 121.223 -0.110 0.000 2.131 307 L HA -0.210 4.239 4.340 0.183 0.000 0.210 307 L C 2.216 178.995 176.870 -0.153 0.000 1.092 307 L CA 0.886 55.630 54.840 -0.159 0.000 0.759 307 L CB -0.514 41.403 42.059 -0.236 0.000 0.903 307 L HN 0.282 nan 8.230 nan 0.000 0.435 308 L N -1.427 119.731 121.223 -0.107 0.000 2.202 308 L HA -0.122 4.327 4.340 0.183 0.000 0.205 308 L C 2.387 179.229 176.870 -0.047 0.000 1.083 308 L CA 0.261 55.062 54.840 -0.065 0.000 0.790 308 L CB -0.299 41.757 42.059 -0.005 0.000 0.942 308 L HN 0.165 nan 8.230 nan 0.000 0.452 309 L N 0.287 121.485 121.223 -0.041 0.000 2.131 309 L HA -0.200 4.250 4.340 0.183 0.000 0.210 309 L C 2.743 179.590 176.870 -0.039 0.000 1.092 309 L CA 1.919 56.741 54.840 -0.031 0.000 0.759 309 L CB -0.409 41.634 42.059 -0.027 0.000 0.903 309 L HN 0.340 nan 8.230 nan 0.000 0.435 310 S N -1.545 114.120 115.700 -0.057 0.000 2.469 310 S HA 0.111 4.691 4.470 0.183 0.000 0.238 310 S C 1.573 176.137 174.600 -0.060 0.000 0.998 310 S CA 0.733 58.895 58.200 -0.062 0.000 0.957 310 S CB -0.174 62.974 63.200 -0.085 0.000 0.764 310 S HN 0.654 nan 8.310 nan 0.000 0.514 311 G N 0.358 109.122 108.800 -0.060 0.000 2.613 311 G HA2 -0.093 3.976 3.960 0.183 0.000 0.199 311 G HA3 -0.093 3.976 3.960 0.183 0.000 0.199 311 G C 0.076 174.941 174.900 -0.059 0.000 0.991 311 G CA -0.658 44.415 45.100 -0.045 0.000 0.756 311 G HN 0.429 nan 8.290 nan 0.000 0.515 312 R N 0.840 121.282 120.500 -0.097 0.000 2.734 312 R HA 0.462 4.912 4.340 0.183 0.000 0.266 312 R C -0.323 175.946 176.300 -0.052 0.000 1.044 312 R CA 0.855 56.885 56.100 -0.116 0.000 1.128 312 R CB 0.335 30.526 30.300 -0.182 0.000 1.010 312 R HN 0.140 nan 8.270 nan 0.000 0.461 313 T N 1.776 116.310 114.554 -0.034 0.000 2.807 313 T HA 0.272 4.732 4.350 0.183 0.000 0.279 313 T C -1.306 173.460 174.700 0.110 0.000 0.993 313 T CA -0.486 61.639 62.100 0.041 0.000 0.970 313 T CB 0.967 69.857 68.868 0.037 0.000 0.950 313 T HN 0.400 nan 8.240 nan 0.000 0.441 314 W N 5.231 126.493 121.300 -0.063 0.000 2.739 314 W HA 0.605 5.239 4.660 -0.044 0.000 0.331 314 W C -0.726 175.757 176.519 -0.060 0.000 1.049 314 W CA -1.579 55.723 57.345 -0.072 0.000 1.234 314 W CB 1.051 30.468 29.460 -0.071 0.000 1.404 314 W HN 0.714 nan 8.180 nan 0.000 0.477 315 K N 3.607 124.071 120.400 0.106 0.000 2.522 315 K HA 0.937 5.366 4.320 0.183 0.000 0.275 315 K C -0.616 175.909 176.600 -0.125 0.000 1.006 315 K CA -1.023 55.227 56.287 -0.061 0.000 0.890 315 K CB 1.835 34.329 32.500 -0.010 0.000 1.475 315 K HN 0.523 nan 8.250 nan 0.000 0.441 316 G N -0.597 108.113 108.800 -0.150 0.000 2.798 316 G HA2 0.817 4.886 3.960 0.183 0.000 0.286 316 G HA3 0.817 4.886 3.960 0.183 0.000 0.286 316 G C -1.700 173.139 174.900 -0.101 0.000 1.389 316 G CA -0.663 44.362 45.100 -0.126 0.000 0.894 316 G HN 0.805 nan 8.290 nan 0.000 0.488 317 A N -0.598 122.176 122.820 -0.076 0.000 2.605 317 A HA 0.660 5.090 4.320 0.183 0.000 0.294 317 A C -1.532 176.034 177.584 -0.030 0.000 1.062 317 A CA -0.517 51.477 52.037 -0.072 0.000 0.682 317 A CB 1.312 20.283 19.000 -0.048 0.000 1.278 317 A HN 0.612 nan 8.150 nan 0.000 0.410 318 I N 1.250 121.810 120.570 -0.017 0.000 2.392 318 I HA 0.416 4.696 4.170 0.183 0.000 0.295 318 I C 0.577 176.845 176.117 0.252 0.000 0.985 318 I CA -0.107 61.268 61.300 0.126 0.000 1.221 318 I CB 0.825 38.881 38.000 0.094 0.000 1.366 318 I HN 0.949 nan 8.210 nan 0.000 0.467 319 F N 5.628 125.677 119.950 0.165 0.000 3.091 319 F HA -0.256 4.379 4.527 0.181 0.000 0.288 319 F C 1.241 177.120 175.800 0.131 0.000 0.907 319 F CA 0.982 59.069 58.000 0.144 0.000 1.028 319 F CB -1.194 37.744 39.000 -0.102 0.000 1.022 319 F HN 0.880 nan 8.300 nan 0.000 0.665 320 G N -0.061 108.719 108.800 -0.032 0.000 2.187 320 G HA2 0.073 4.142 3.960 0.183 0.000 0.261 320 G HA3 0.073 4.142 3.960 0.183 0.000 0.261 320 G C 2.236 176.883 174.900 -0.422 0.000 1.000 320 G CA 1.167 46.120 45.100 -0.246 0.000 0.718 320 G HN 2.334 nan 8.290 nan 0.000 0.519 321 G N -1.980 106.712 108.800 -0.180 0.000 2.189 321 G HA2 -0.237 3.833 3.960 0.183 0.000 0.267 321 G HA3 -0.237 3.833 3.960 0.183 0.000 0.267 321 G C 0.381 175.211 174.900 -0.117 0.000 0.975 321 G CA 0.533 45.542 45.100 -0.152 0.000 0.644 321 G HN 1.194 nan 8.290 nan 0.000 0.537 322 F N 1.830 121.779 119.950 -0.003 0.000 2.504 322 F HA 0.370 5.012 4.527 0.193 0.000 0.369 322 F C 1.372 177.266 175.800 0.157 0.000 1.082 322 F CA -0.210 57.811 58.000 0.034 0.000 1.216 322 F CB 0.697 39.635 39.000 -0.103 0.000 1.108 322 F HN -0.041 nan 8.300 nan 0.000 0.554 323 K N 2.509 123.102 120.400 0.322 0.000 2.419 323 K HA 0.022 4.451 4.320 0.183 0.000 0.282 323 K C 1.217 177.962 176.600 0.241 0.000 1.056 323 K CA 0.264 56.685 56.287 0.225 0.000 1.035 323 K CB 0.458 33.051 32.500 0.156 0.000 0.921 323 K HN 0.780 nan 8.250 nan 0.000 0.472 324 S N 3.330 119.146 115.700 0.194 0.000 2.355 324 S HA -0.209 4.371 4.470 0.183 0.000 0.222 324 S C 1.909 176.572 174.600 0.105 0.000 1.031 324 S CA 0.914 59.227 58.200 0.188 0.000 0.993 324 S CB -0.045 63.084 63.200 -0.118 0.000 0.859 324 S HN 0.640 nan 8.310 nan 0.000 0.453 325 K N 0.998 121.426 120.400 0.046 0.000 2.155 325 K HA -0.051 4.378 4.320 0.183 0.000 0.203 325 K C 1.389 178.016 176.600 0.045 0.000 1.052 325 K CA 1.381 57.686 56.287 0.029 0.000 0.948 325 K CB -0.149 32.355 32.500 0.007 0.000 0.728 325 K HN 0.257 nan 8.250 nan 0.000 0.448 326 D N -0.290 120.148 120.400 0.063 0.000 2.149 326 D HA -0.065 4.685 4.640 0.183 0.000 0.201 326 D C 1.719 178.055 176.300 0.060 0.000 0.972 326 D CA 1.081 55.119 54.000 0.063 0.000 0.835 326 D CB 0.083 40.930 40.800 0.080 0.000 0.966 326 D HN 0.093 nan 8.370 nan 0.000 0.476 327 S N -0.370 115.373 115.700 0.071 0.000 2.421 327 S HA -0.006 4.574 4.470 0.183 0.000 0.224 327 S C 2.282 176.843 174.600 -0.064 0.000 1.035 327 S CA -0.005 58.187 58.200 -0.013 0.000 0.953 327 S CB 0.190 63.348 63.200 -0.070 0.000 0.810 327 S HN 0.032 nan 8.310 nan 0.000 0.497 328 V N 3.143 123.071 119.914 0.023 0.000 2.287 328 V HA -0.118 4.112 4.120 0.183 0.000 0.248 328 V C -0.852 175.260 176.094 0.031 0.000 1.053 328 V CA 1.865 64.192 62.300 0.044 0.000 1.027 328 V CB -1.601 30.287 31.823 0.108 0.000 0.646 328 V HN 0.333 nan 8.190 nan 0.000 0.447 329 P HA -0.119 nan 4.420 nan 0.000 0.218 329 P C 1.569 178.887 177.300 0.031 0.000 1.149 329 P CA 1.343 64.461 63.100 0.030 0.000 0.817 329 P CB -0.033 31.683 31.700 0.026 0.000 0.785 330 K N -0.657 119.757 120.400 0.024 0.000 2.103 330 K HA -0.002 4.428 4.320 0.183 0.000 0.204 330 K C 2.050 178.684 176.600 0.056 0.000 1.052 330 K CA 0.961 57.269 56.287 0.034 0.000 0.945 330 K CB -0.625 31.896 32.500 0.035 0.000 0.722 330 K HN 0.163 nan 8.250 nan 0.000 0.443 331 L N 0.650 121.895 121.223 0.037 0.000 2.046 331 L HA -0.191 4.259 4.340 0.183 0.000 0.208 331 L C 2.333 179.328 176.870 0.209 0.000 1.077 331 L CA 0.896 55.820 54.840 0.140 0.000 0.747 331 L CB -0.465 41.600 42.059 0.010 0.000 0.896 331 L HN -0.033 nan 8.230 nan 0.000 0.432 332 V N -0.017 119.965 119.914 0.113 0.000 2.343 332 V HA -0.284 3.946 4.120 0.183 0.000 0.247 332 V C 2.746 178.883 176.094 0.071 0.000 1.051 332 V CA 1.769 64.129 62.300 0.100 0.000 1.036 332 V CB -0.825 31.037 31.823 0.064 0.000 0.654 332 V HN 0.483 nan 8.190 nan 0.000 0.451 333 A N -0.091 122.752 122.820 0.039 0.000 1.902 333 A HA -0.263 4.167 4.320 0.183 0.000 0.217 333 A C 1.975 179.530 177.584 -0.047 0.000 1.181 333 A CA 2.092 54.128 52.037 -0.002 0.000 0.623 333 A CB -0.636 18.368 19.000 0.006 0.000 0.818 333 A HN 0.537 nan 8.150 nan 0.000 0.443 334 D N -1.194 119.195 120.400 -0.018 0.000 2.144 334 D HA -0.123 4.627 4.640 0.183 0.000 0.199 334 D C 1.560 177.624 176.300 -0.393 0.000 0.984 334 D CA 1.150 55.101 54.000 -0.081 0.000 0.834 334 D CB -0.422 40.457 40.800 0.131 0.000 0.955 334 D HN 0.477 nan 8.370 nan 0.000 0.465 335 F N 1.228 120.744 119.950 -0.724 0.000 2.102 335 F HA -0.178 4.459 4.527 0.183 0.000 0.298 335 F C 2.105 177.604 175.800 -0.502 0.000 1.105 335 F CA 1.183 58.584 58.000 -0.998 0.000 1.239 335 F CB -0.195 38.333 39.000 -0.787 0.000 0.991 335 F HN -0.183 nan 8.300 nan 0.000 0.474 336 M N 0.358 119.713 119.600 -0.409 0.000 2.279 336 M HA -0.078 4.512 4.480 0.183 0.000 0.264 336 M C 2.131 178.215 176.300 -0.361 0.000 1.062 336 M CA 1.411 56.478 55.300 -0.390 0.000 1.099 336 M CB -1.997 30.510 32.600 -0.155 0.000 1.394 336 M HN 0.330 nan 8.290 nan 0.000 0.426 337 A N -0.139 122.498 122.820 -0.305 0.000 2.302 337 A HA 0.059 4.488 4.320 0.183 0.000 0.219 337 A C 0.693 178.119 177.584 -0.264 0.000 1.243 337 A CA 0.046 51.946 52.037 -0.228 0.000 0.856 337 A CB -0.229 18.687 19.000 -0.140 0.000 0.893 337 A HN 0.432 nan 8.150 nan 0.000 0.491 338 K N -0.595 119.557 120.400 -0.414 0.000 3.129 338 K HA -0.199 4.231 4.320 0.183 0.000 0.273 338 K C 0.409 176.853 176.600 -0.259 0.000 1.123 338 K CA 1.336 57.393 56.287 -0.384 0.000 0.800 338 K CB -2.099 30.244 32.500 -0.262 0.000 1.238 338 K HN 0.727 nan 8.250 nan 0.000 0.492 339 K N -0.132 120.096 120.400 -0.287 0.000 2.305 339 K HA 0.019 4.449 4.320 0.183 0.000 0.199 339 K C 0.885 177.526 176.600 0.069 0.000 1.047 339 K CA 1.188 57.431 56.287 -0.073 0.000 0.976 339 K CB -0.011 32.501 32.500 0.020 0.000 0.765 339 K HN 0.360 nan 8.250 nan 0.000 0.474 340 F N -1.841 118.082 119.950 -0.045 0.000 2.711 340 F HA 0.670 5.309 4.527 0.186 0.000 0.313 340 F C -1.493 174.298 175.800 -0.015 0.000 1.141 340 F CA -1.846 56.131 58.000 -0.038 0.000 0.941 340 F CB 0.856 39.764 39.000 -0.153 0.000 1.349 340 F HN -0.299 nan 8.300 nan 0.000 0.464 341 A N 1.374 124.365 122.820 0.286 0.000 2.337 341 A HA 0.780 5.209 4.320 0.183 0.000 0.329 341 A C -0.435 177.284 177.584 0.225 0.000 1.146 341 A CA -0.723 51.451 52.037 0.228 0.000 0.800 341 A CB 1.150 20.239 19.000 0.149 0.000 1.220 341 A HN 0.975 nan 8.150 nan 0.000 0.472 342 L N 0.365 121.698 121.223 0.183 0.000 2.575 342 L HA 0.104 4.554 4.340 0.183 0.000 0.228 342 L C 1.069 177.966 176.870 0.045 0.000 1.075 342 L CA 0.116 54.960 54.840 0.008 0.000 0.867 342 L CB -0.066 41.832 42.059 -0.269 0.000 1.097 342 L HN 0.643 nan 8.230 nan 0.000 0.485 343 D N 1.063 121.512 120.400 0.082 0.000 2.158 343 D HA -0.142 4.607 4.640 0.183 0.000 0.197 343 D C -0.632 175.699 176.300 0.051 0.000 0.995 343 D CA 1.372 55.407 54.000 0.057 0.000 0.846 343 D CB -1.146 39.689 40.800 0.058 0.000 0.941 343 D HN 0.236 nan 8.370 nan 0.000 0.456 344 P HA -0.059 nan 4.420 nan 0.000 0.221 344 P C 1.356 178.696 177.300 0.066 0.000 1.145 344 P CA 0.740 63.880 63.100 0.067 0.000 0.795 344 P CB 0.003 31.756 31.700 0.089 0.000 0.775 345 L N -1.989 119.278 121.223 0.072 0.000 2.446 345 L HA 0.102 4.551 4.340 0.183 0.000 0.219 345 L C 0.997 177.897 176.870 0.051 0.000 1.116 345 L CA 0.143 55.026 54.840 0.071 0.000 0.844 345 L CB -0.232 41.881 42.059 0.090 0.000 0.970 345 L HN -0.089 nan 8.230 nan 0.000 0.457 346 I N 0.436 121.027 120.570 0.035 0.000 2.297 346 I HA 0.047 4.326 4.170 0.183 0.000 0.291 346 I C 1.243 177.362 176.117 0.004 0.000 1.033 346 I CA -0.064 61.250 61.300 0.023 0.000 1.253 346 I CB 1.532 39.538 38.000 0.009 0.000 1.396 346 I HN 0.064 nan 8.210 nan 0.000 0.476 347 T N 0.579 115.148 114.554 0.024 0.000 3.015 347 T HA 0.203 4.662 4.350 0.183 0.000 0.250 347 T C 0.364 174.852 174.700 -0.354 0.000 1.057 347 T CA 0.310 62.360 62.100 -0.084 0.000 1.066 347 T CB 0.009 68.907 68.868 0.051 0.000 0.959 347 T HN 0.516 nan 8.240 nan 0.000 0.488 348 H N -0.503 118.553 119.070 -0.024 0.000 2.974 348 H HA 0.699 5.364 4.556 0.182 0.000 0.366 348 H C -1.601 173.705 175.328 -0.036 0.000 1.155 348 H CA -0.747 55.282 56.048 -0.031 0.000 1.186 348 H CB 2.323 32.060 29.762 -0.042 0.000 1.799 348 H HN 0.032 nan 8.280 nan 0.000 0.541 349 V N 4.326 124.278 119.914 0.063 0.000 2.525 349 V HA 0.440 4.669 4.120 0.183 0.000 0.299 349 V C -0.721 175.380 176.094 0.012 0.000 1.034 349 V CA -0.560 61.752 62.300 0.021 0.000 0.863 349 V CB 1.423 33.246 31.823 0.001 0.000 0.999 349 V HN 0.497 nan 8.190 nan 0.000 0.423 350 L N 5.989 127.203 121.223 -0.015 0.000 2.371 350 L HA 0.639 5.088 4.340 0.183 0.000 0.262 350 L C -2.548 174.285 176.870 -0.062 0.000 1.006 350 L CA -2.104 52.715 54.840 -0.035 0.000 0.818 350 L CB 3.235 45.263 42.059 -0.052 0.000 1.354 350 L HN 0.367 nan 8.230 nan 0.000 0.415 351 P HA -0.039 nan 4.420 nan 0.000 0.269 351 P C 0.517 177.755 177.300 -0.103 0.000 1.209 351 P CA -0.134 62.928 63.100 -0.062 0.000 0.776 351 P CB 0.560 32.238 31.700 -0.037 0.000 0.876 352 F N 2.896 122.645 119.950 -0.335 0.000 2.154 352 F HA -0.225 4.411 4.527 0.182 0.000 0.301 352 F C 1.636 177.275 175.800 -0.269 0.000 1.087 352 F CA 1.862 59.588 58.000 -0.457 0.000 1.274 352 F CB -0.647 37.903 39.000 -0.750 0.000 1.009 352 F HN 0.268 nan 8.300 nan 0.000 0.485 353 E N 0.296 120.321 120.200 -0.292 0.000 2.331 353 E HA -0.164 4.295 4.350 0.183 0.000 0.199 353 E C 1.324 177.748 176.600 -0.293 0.000 1.008 353 E CA 1.103 57.312 56.400 -0.319 0.000 0.843 353 E CB -0.303 29.328 29.700 -0.116 0.000 0.761 353 E HN 0.412 nan 8.360 nan 0.000 0.507 354 K N 0.235 120.487 120.400 -0.246 0.000 2.577 354 K HA 0.189 4.619 4.320 0.183 0.000 0.210 354 K C 1.355 177.832 176.600 -0.205 0.000 1.048 354 K CA -0.164 56.015 56.287 -0.179 0.000 1.188 354 K CB 0.117 32.549 32.500 -0.113 0.000 0.910 354 K HN 0.157 nan 8.250 nan 0.000 0.483 355 I N 1.268 121.633 120.570 -0.342 0.000 2.151 355 I HA -0.401 3.879 4.170 0.183 0.000 0.243 355 I C 1.544 177.629 176.117 -0.054 0.000 1.080 355 I CA 1.594 62.700 61.300 -0.324 0.000 1.339 355 I CB 0.092 37.693 38.000 -0.666 0.000 1.039 355 I HN 0.325 nan 8.210 nan 0.000 0.409 356 N N 0.747 119.420 118.700 -0.045 0.000 2.120 356 N HA -0.223 4.627 4.740 0.183 0.000 0.188 356 N C 1.714 177.269 175.510 0.075 0.000 1.024 356 N CA 1.641 54.736 53.050 0.075 0.000 0.852 356 N CB -0.318 38.183 38.487 0.024 0.000 1.003 356 N HN 0.484 nan 8.380 nan 0.000 0.424 357 E N 0.202 120.399 120.200 -0.004 0.000 2.077 357 E HA -0.073 4.387 4.350 0.183 0.000 0.193 357 E C 2.074 178.647 176.600 -0.045 0.000 0.989 357 E CA 1.176 57.560 56.400 -0.027 0.000 0.800 357 E CB -0.593 29.076 29.700 -0.052 0.000 0.746 357 E HN 0.409 nan 8.360 nan 0.000 0.452 358 G N -0.251 108.513 108.800 -0.059 0.000 2.418 358 G HA2 -0.249 3.821 3.960 0.183 0.000 0.217 358 G HA3 -0.249 3.821 3.960 0.183 0.000 0.217 358 G C 1.237 176.047 174.900 -0.150 0.000 1.158 358 G CA 0.495 45.513 45.100 -0.138 0.000 0.771 358 G HN 0.167 nan 8.290 nan 0.000 0.545 359 F N 1.322 121.223 119.950 -0.082 0.000 2.186 359 F HA 0.035 4.671 4.527 0.182 0.000 0.299 359 F C 2.401 178.185 175.800 -0.026 0.000 1.090 359 F CA 1.268 59.258 58.000 -0.016 0.000 1.307 359 F CB 0.029 39.076 39.000 0.079 0.000 1.019 359 F HN 0.059 nan 8.300 nan 0.000 0.489 360 D N 0.129 120.597 120.400 0.114 0.000 2.144 360 D HA -0.124 4.626 4.640 0.183 0.000 0.200 360 D C 2.446 178.730 176.300 -0.026 0.000 0.978 360 D CA 1.013 55.037 54.000 0.042 0.000 0.833 360 D CB -0.451 40.360 40.800 0.017 0.000 0.961 360 D HN 0.234 nan 8.370 nan 0.000 0.470 361 L N 0.154 121.319 121.223 -0.096 0.000 2.083 361 L HA -0.165 4.285 4.340 0.183 0.000 0.209 361 L C 2.383 179.174 176.870 -0.132 0.000 1.083 361 L CA 0.477 55.214 54.840 -0.172 0.000 0.752 361 L CB -0.298 41.541 42.059 -0.367 0.000 0.899 361 L HN 0.081 nan 8.230 nan 0.000 0.433 362 L N -0.056 121.091 121.223 -0.126 0.000 2.027 362 L HA -0.168 4.281 4.340 0.183 0.000 0.206 362 L C 2.707 179.559 176.870 -0.029 0.000 1.074 362 L CA 1.675 56.458 54.840 -0.096 0.000 0.745 362 L CB -0.415 41.551 42.059 -0.155 0.000 0.898 362 L HN 0.056 nan 8.230 nan 0.000 0.433 363 R N -0.564 119.941 120.500 0.008 0.000 2.120 363 R HA -0.102 4.347 4.340 0.183 0.000 0.234 363 R C 2.229 178.540 176.300 0.019 0.000 1.123 363 R CA 1.385 57.508 56.100 0.038 0.000 0.975 363 R CB -0.547 29.793 30.300 0.067 0.000 0.866 363 R HN 0.644 nan 8.270 nan 0.000 0.446 364 S N -1.014 114.686 115.700 -0.000 0.000 2.562 364 S HA 0.104 4.683 4.470 0.183 0.000 0.221 364 S C 1.442 176.038 174.600 -0.007 0.000 0.975 364 S CA 0.439 58.636 58.200 -0.004 0.000 0.918 364 S CB 0.637 63.829 63.200 -0.014 0.000 0.772 364 S HN 0.510 nan 8.310 nan 0.000 0.531 365 G N 1.079 109.874 108.800 -0.008 0.000 2.176 365 G HA2 -0.271 3.798 3.960 0.183 0.000 0.253 365 G HA3 -0.271 3.798 3.960 0.183 0.000 0.253 365 G C 0.557 175.454 174.900 -0.006 0.000 0.979 365 G CA 0.379 45.476 45.100 -0.005 0.000 0.641 365 G HN 0.576 nan 8.290 nan 0.000 0.530 366 E N 0.259 120.450 120.200 -0.015 0.000 2.299 366 E HA 0.170 4.630 4.350 0.183 0.000 0.193 366 E C 1.486 178.119 176.600 0.056 0.000 0.998 366 E CA 0.862 57.268 56.400 0.009 0.000 0.851 366 E CB 0.142 29.836 29.700 -0.009 0.000 0.795 366 E HN 0.689 nan 8.360 nan 0.000 0.492 367 S N -0.509 115.187 115.700 -0.007 0.000 2.621 367 S HA 0.380 4.959 4.470 0.183 0.000 0.302 367 S C 0.589 175.218 174.600 0.048 0.000 1.093 367 S CA -0.929 57.303 58.200 0.053 0.000 1.017 367 S CB 1.620 64.748 63.200 -0.121 0.000 1.077 367 S HN -0.129 nan 8.310 nan 0.000 0.517 368 I N 0.161 120.781 120.570 0.083 0.000 4.682 368 I HA 0.329 4.609 4.170 0.183 0.000 0.229 368 I C 0.704 176.839 176.117 0.030 0.000 0.980 368 I CA 0.402 61.733 61.300 0.052 0.000 1.588 368 I CB -0.639 37.399 38.000 0.063 0.000 1.448 368 I HN 0.525 nan 8.210 nan 0.000 0.457 369 R N 1.398 121.923 120.500 0.042 0.000 2.338 369 R HA 0.405 4.855 4.340 0.183 0.000 0.317 369 R C -0.864 175.456 176.300 0.032 0.000 0.968 369 R CA -0.297 55.812 56.100 0.014 0.000 0.849 369 R CB 1.131 31.442 30.300 0.020 0.000 1.128 369 R HN 0.233 nan 8.270 nan 0.000 0.448 370 T N 4.289 118.830 114.554 -0.022 0.000 2.771 370 T HA 0.396 4.856 4.350 0.183 0.000 0.291 370 T C 0.523 175.203 174.700 -0.034 0.000 0.954 370 T CA -0.393 61.698 62.100 -0.014 0.000 1.045 370 T CB 0.699 69.508 68.868 -0.099 0.000 0.917 370 T HN 0.189 nan 8.240 nan 0.000 0.484 371 I N 4.515 125.079 120.570 -0.010 0.000 2.331 371 I HA 0.321 4.601 4.170 0.183 0.000 0.292 371 I C 0.147 176.240 176.117 -0.039 0.000 0.998 371 I CA -0.731 60.560 61.300 -0.015 0.000 1.267 371 I CB 0.905 38.903 38.000 -0.003 0.000 1.386 371 I HN 0.475 nan 8.210 nan 0.000 0.476 372 L N 6.235 127.421 121.223 -0.062 0.000 2.292 372 L HA 0.410 4.860 4.340 0.183 0.000 0.284 372 L C 0.530 177.287 176.870 -0.188 0.000 1.065 372 L CA -0.435 54.327 54.840 -0.129 0.000 0.806 372 L CB 1.329 43.299 42.059 -0.148 0.000 1.175 372 L HN 0.651 nan 8.230 nan 0.000 0.431 373 T N -0.832 113.612 114.554 -0.185 0.000 2.823 373 T HA 0.603 5.063 4.350 0.183 0.000 0.279 373 T C -0.237 174.335 174.700 -0.213 0.000 0.998 373 T CA -0.612 61.407 62.100 -0.134 0.000 0.994 373 T CB 1.126 69.975 68.868 -0.031 0.000 0.960 373 T HN 0.105 nan 8.240 nan 0.000 0.448 374 F N 0.000 119.939 119.950 -0.018 0.000 2.286 374 F HA 0.000 4.636 4.527 0.182 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.891 39.000 -0.182 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574