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 2c20_1_D DATA FIRST_RESID 2 DATA SEQUENCE NSILICGGAG YIGSHAVKKL VDEGLSVVVV DNLQTGHEDA ITEGAKFYNG DATA SEQUENCE DLRDKAFLRD VFTQENIEAV MHFAADSLVG VSMEKPLQYY NNNVYGALCL DATA SEQUENCE LEVMDEFKVD KFIFSSTAAT YGEVDVDLIT EETMTNPTNT YGETKLAIEK DATA SEQUENCE MLHWYSQASN LRYKIFRYFN VAGATPNGII GEDHRPETHL IPLVLQVALG DATA SEQUENCE QREKIMMFGD DYNTPDGTCI RDYIHVEDLV AAHFLGLKDL QNGGESDFYN DATA SEQUENCE LGNGNGFSVK EIVDAVREVT NHEIPAEVAP RRAGDPARLV ASSQKAKEKL DATA SEQUENCE GWDPRYVNVK TIIEHAWNWH QKQPNGYEK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.061 53.050 0.018 0.000 0.885 2 N CB 0.000 38.501 38.487 0.024 0.000 1.341 3 S N 1.406 117.106 115.700 0.000 0.000 2.568 3 S HA 0.647 5.117 4.470 0.001 0.000 0.293 3 S C -0.785 173.805 174.600 -0.017 0.000 1.089 3 S CA -0.576 57.618 58.200 -0.010 0.000 0.945 3 S CB 1.339 64.518 63.200 -0.035 0.000 1.077 3 S HN 0.350 nan 8.310 nan 0.000 0.485 4 I N 2.407 122.976 120.570 -0.003 0.000 2.389 4 I HA 0.317 4.487 4.170 0.001 0.000 0.288 4 I C -1.011 175.096 176.117 -0.016 0.000 0.999 4 I CA -0.793 60.507 61.300 0.001 0.000 1.129 4 I CB 1.459 39.483 38.000 0.039 0.000 1.288 4 I HN 0.360 nan 8.210 nan 0.000 0.444 5 L N 8.658 129.847 121.223 -0.057 0.000 2.281 5 L HA 0.455 4.796 4.340 0.001 0.000 0.285 5 L C -0.499 176.365 176.870 -0.009 0.000 1.074 5 L CA 0.280 55.075 54.840 -0.076 0.000 0.817 5 L CB 0.353 42.300 42.059 -0.187 0.000 1.168 5 L HN 0.379 nan 8.230 nan 0.000 0.434 6 I N 5.559 126.155 120.570 0.044 0.000 2.359 6 I HA 0.239 4.409 4.170 0.001 0.000 0.284 6 I C -0.594 175.594 176.117 0.118 0.000 1.018 6 I CA -0.533 60.831 61.300 0.107 0.000 1.173 6 I CB 0.830 38.929 38.000 0.164 0.000 1.326 6 I HN 0.543 nan 8.210 nan 0.000 0.462 7 C N 4.355 123.706 119.300 0.084 0.000 2.435 7 C HA 0.573 5.033 4.460 0.001 0.000 0.375 7 C C 1.414 176.450 174.990 0.076 0.000 1.281 7 C CA -0.103 58.952 59.018 0.062 0.000 1.963 7 C CB -0.028 27.713 27.740 0.003 0.000 2.490 7 C HN 1.122 nan 8.230 nan 0.000 0.557 8 G N 2.537 111.385 108.800 0.080 0.000 2.160 8 G HA2 -0.139 3.821 3.960 0.001 0.000 0.244 8 G HA3 -0.139 3.821 3.960 0.001 0.000 0.244 8 G C 0.749 175.696 174.900 0.078 0.000 1.022 8 G CA 0.222 45.371 45.100 0.083 0.000 0.741 8 G HN 1.312 nan 8.290 nan 0.000 0.508 9 G N -0.774 108.065 108.800 0.065 0.000 3.026 9 G HA2 0.463 4.423 3.960 0.001 0.000 0.208 9 G HA3 0.463 4.423 3.960 0.001 0.000 0.208 9 G C 1.283 176.129 174.900 -0.090 0.000 1.169 9 G CA 1.549 46.650 45.100 0.001 0.000 0.788 9 G HN 1.487 nan 8.290 nan 0.000 0.533 10 A N -0.226 122.537 122.820 -0.095 0.000 2.288 10 A HA 0.604 4.924 4.320 0.001 0.000 0.216 10 A C 1.577 179.101 177.584 -0.100 0.000 1.199 10 A CA 0.673 52.608 52.037 -0.170 0.000 0.891 10 A CB 0.070 18.934 19.000 -0.227 0.000 0.923 10 A HN 0.444 nan 8.150 nan 0.000 0.500 11 G N -2.032 106.748 108.800 -0.033 0.000 2.653 11 G HA2 0.242 4.202 3.960 0.001 0.000 0.265 11 G HA3 0.242 4.202 3.960 0.001 0.000 0.265 11 G C 0.712 175.679 174.900 0.111 0.000 1.237 11 G CA 0.127 45.267 45.100 0.068 0.000 0.946 11 G HN 0.185 nan 8.290 nan 0.000 0.522 12 Y N 0.009 120.329 120.300 0.034 0.000 2.040 12 Y HA -0.200 4.351 4.550 0.001 0.000 0.275 12 Y C 2.514 178.392 175.900 -0.037 0.000 1.171 12 Y CA 2.034 60.116 58.100 -0.029 0.000 1.123 12 Y CB -0.386 38.053 38.460 -0.035 0.000 0.963 12 Y HN 0.304 nan 8.280 nan 0.000 0.493 13 I N -0.689 119.725 120.570 -0.260 0.000 2.480 13 I HA -0.032 4.138 4.170 0.001 0.000 0.251 13 I C 2.674 178.334 176.117 -0.761 0.000 1.124 13 I CA 0.795 61.705 61.300 -0.649 0.000 1.444 13 I CB -1.039 36.531 38.000 -0.718 0.000 1.098 13 I HN 0.259 nan 8.210 nan 0.000 0.428 14 G N 1.704 110.135 108.800 -0.616 0.000 2.514 14 G HA2 -0.350 3.610 3.960 0.001 0.000 0.217 14 G HA3 -0.350 3.610 3.960 0.001 0.000 0.217 14 G C 1.827 176.541 174.900 -0.310 0.000 1.198 14 G CA 1.567 46.376 45.100 -0.485 0.000 0.780 14 G HN 0.492 nan 8.290 nan 0.000 0.565 15 S N 0.503 116.068 115.700 -0.226 0.000 2.389 15 S HA -0.314 4.157 4.470 0.001 0.000 0.231 15 S C 2.008 176.411 174.600 -0.330 0.000 1.052 15 S CA 2.185 60.231 58.200 -0.257 0.000 1.053 15 S CB -0.791 62.251 63.200 -0.263 0.000 0.886 15 S HN 0.608 nan 8.310 nan 0.000 0.456 16 H N 2.067 120.960 119.070 -0.295 0.000 2.307 16 H HA 0.337 4.893 4.556 0.001 0.000 0.303 16 H C 2.671 177.848 175.328 -0.252 0.000 1.073 16 H CA 1.316 57.197 56.048 -0.278 0.000 1.338 16 H CB -0.820 28.739 29.762 -0.338 0.000 1.389 16 H HN 0.533 nan 8.280 nan 0.000 0.503 17 A N 0.522 123.218 122.820 -0.208 0.000 1.927 17 A HA -0.219 4.102 4.320 0.001 0.000 0.220 17 A C 2.560 180.122 177.584 -0.037 0.000 1.185 17 A CA 2.134 54.109 52.037 -0.104 0.000 0.639 17 A CB -1.090 17.878 19.000 -0.054 0.000 0.820 17 A HN 0.249 nan 8.150 nan 0.000 0.451 18 V N 0.222 120.093 119.914 -0.072 0.000 2.295 18 V HA -0.283 3.838 4.120 0.001 0.000 0.246 18 V C 2.549 178.596 176.094 -0.078 0.000 1.049 18 V CA 2.326 64.594 62.300 -0.053 0.000 1.024 18 V CB -0.681 31.095 31.823 -0.078 0.000 0.648 18 V HN 0.599 nan 8.190 nan 0.000 0.447 19 K N 0.156 120.478 120.400 -0.131 0.000 2.103 19 K HA -0.273 4.047 4.320 0.001 0.000 0.207 19 K C 2.236 178.767 176.600 -0.114 0.000 1.048 19 K CA 2.034 58.239 56.287 -0.136 0.000 0.930 19 K CB -0.095 32.291 32.500 -0.189 0.000 0.716 19 K HN 0.447 nan 8.250 nan 0.000 0.444 20 K N 0.784 121.113 120.400 -0.118 0.000 1.967 20 K HA -0.089 4.231 4.320 0.001 0.000 0.212 20 K C 2.251 178.760 176.600 -0.151 0.000 1.044 20 K CA 1.204 57.389 56.287 -0.171 0.000 0.942 20 K CB -0.226 32.127 32.500 -0.244 0.000 0.726 20 K HN 0.033 nan 8.250 nan 0.000 0.440 21 L N 0.920 122.103 121.223 -0.066 0.000 1.997 21 L HA -0.271 4.069 4.340 0.001 0.000 0.216 21 L C 2.457 179.334 176.870 0.012 0.000 1.074 21 L CA 1.588 56.452 54.840 0.040 0.000 0.763 21 L CB -1.037 41.111 42.059 0.149 0.000 0.890 21 L HN 0.139 nan 8.230 nan 0.000 0.434 22 V N 0.095 120.003 119.914 -0.009 0.000 2.252 22 V HA -0.339 3.781 4.120 0.001 0.000 0.249 22 V C 2.252 178.327 176.094 -0.031 0.000 1.056 22 V CA 2.282 64.572 62.300 -0.016 0.000 1.022 22 V CB -0.627 31.178 31.823 -0.030 0.000 0.641 22 V HN 0.431 nan 8.190 nan 0.000 0.445 23 D N -0.226 120.139 120.400 -0.060 0.000 2.149 23 D HA -0.153 4.487 4.640 0.001 0.000 0.198 23 D C 1.941 178.200 176.300 -0.068 0.000 0.990 23 D CA 1.028 54.988 54.000 -0.068 0.000 0.839 23 D CB -0.277 40.470 40.800 -0.088 0.000 0.948 23 D HN 0.528 nan 8.370 nan 0.000 0.460 24 E N -0.404 119.740 120.200 -0.093 0.000 2.357 24 E HA 0.144 4.494 4.350 0.001 0.000 0.194 24 E C 1.104 177.705 176.600 0.001 0.000 1.177 24 E CA 0.162 56.520 56.400 -0.070 0.000 0.998 24 E CB -0.349 29.261 29.700 -0.151 0.000 1.106 24 E HN 0.349 nan 8.360 nan 0.000 0.470 25 G N 0.452 109.250 108.800 -0.003 0.000 2.328 25 G HA2 -0.334 3.626 3.960 0.001 0.000 0.256 25 G HA3 -0.334 3.626 3.960 0.001 0.000 0.256 25 G C 0.453 175.369 174.900 0.027 0.000 1.014 25 G CA 0.479 45.586 45.100 0.012 0.000 0.620 25 G HN 0.282 nan 8.290 nan 0.000 0.530 26 L N 0.964 122.215 121.223 0.047 0.000 2.475 26 L HA 0.591 4.931 4.340 0.001 0.000 0.253 26 L C 1.188 178.088 176.870 0.049 0.000 1.198 26 L CA 0.068 54.947 54.840 0.065 0.000 0.814 26 L CB 1.170 43.299 42.059 0.117 0.000 1.134 26 L HN 0.292 nan 8.230 nan 0.000 0.478 27 S N 0.741 116.470 115.700 0.048 0.000 2.499 27 S HA 0.599 5.069 4.470 0.001 0.000 0.279 27 S C -0.720 173.903 174.600 0.039 0.000 1.219 27 S CA -0.588 57.634 58.200 0.036 0.000 1.062 27 S CB 0.932 64.149 63.200 0.028 0.000 0.978 27 S HN 0.329 nan 8.310 nan 0.000 0.489 28 V N 4.935 124.870 119.914 0.036 0.000 2.686 28 V HA 0.517 4.637 4.120 0.001 0.000 0.306 28 V C -0.552 175.572 176.094 0.050 0.000 1.065 28 V CA -0.808 61.517 62.300 0.041 0.000 0.894 28 V CB 1.813 33.662 31.823 0.043 0.000 1.004 28 V HN 0.791 nan 8.190 nan 0.000 0.424 29 V N 4.739 124.681 119.914 0.047 0.000 2.547 29 V HA 0.613 4.733 4.120 0.001 0.000 0.299 29 V C -0.278 175.883 176.094 0.112 0.000 1.040 29 V CA -0.568 61.786 62.300 0.091 0.000 0.913 29 V CB 2.138 33.970 31.823 0.015 0.000 0.992 29 V HN 0.633 nan 8.190 nan 0.000 0.449 30 V N 4.701 124.746 119.914 0.218 0.000 2.555 30 V HA 0.523 4.644 4.120 0.001 0.000 0.302 30 V C -0.420 175.890 176.094 0.360 0.000 1.038 30 V CA -0.605 61.839 62.300 0.241 0.000 0.887 30 V CB 2.127 34.080 31.823 0.218 0.000 0.991 30 V HN 0.579 nan 8.190 nan 0.000 0.434 31 V N 4.066 124.143 119.914 0.271 0.000 2.409 31 V HA 0.628 4.748 4.120 0.001 0.000 0.291 31 V C -0.692 175.576 176.094 0.289 0.000 1.020 31 V CA -0.220 62.275 62.300 0.325 0.000 0.848 31 V CB 1.637 33.606 31.823 0.243 0.000 0.990 31 V HN 0.947 nan 8.190 nan 0.000 0.430 32 D N 2.773 123.392 120.400 0.365 0.000 2.717 32 D HA 0.228 4.868 4.640 0.001 0.000 0.223 32 D C -0.067 176.370 176.300 0.228 0.000 1.240 32 D CA -0.394 53.755 54.000 0.250 0.000 0.801 32 D CB 2.313 43.221 40.800 0.180 0.000 1.556 32 D HN 0.649 nan 8.370 nan 0.000 0.462 33 N N 2.504 121.264 118.700 0.100 0.000 2.214 33 N HA 0.108 4.849 4.740 0.001 0.000 0.214 33 N C 0.527 176.062 175.510 0.042 0.000 1.132 33 N CA -0.218 52.857 53.050 0.042 0.000 0.856 33 N CB 0.349 38.823 38.487 -0.020 0.000 1.020 33 N HN 0.398 nan 8.380 nan 0.000 0.509 34 L N -0.597 120.648 121.223 0.037 0.000 3.970 34 L HA -0.318 4.023 4.340 0.001 0.000 0.425 34 L C 1.618 178.469 176.870 -0.032 0.000 1.162 34 L CA 0.460 55.287 54.840 -0.021 0.000 0.968 34 L CB -1.975 40.093 42.059 0.016 0.000 1.896 34 L HN 0.351 nan 8.230 nan 0.000 1.006 35 Q N 1.473 121.260 119.800 -0.022 0.000 2.083 35 Q HA -0.118 4.223 4.340 0.001 0.000 0.198 35 Q C 2.045 178.029 176.000 -0.027 0.000 0.969 35 Q CA 2.549 58.343 55.803 -0.015 0.000 0.838 35 Q CB 0.047 28.778 28.738 -0.011 0.000 0.900 35 Q HN 0.713 nan 8.270 nan 0.000 0.436 36 T N -4.593 109.931 114.554 -0.050 0.000 2.958 36 T HA 0.434 4.784 4.350 0.001 0.000 0.256 36 T C 0.786 175.351 174.700 -0.226 0.000 0.983 36 T CA 0.041 62.105 62.100 -0.060 0.000 0.924 36 T CB 0.324 69.198 68.868 0.009 0.000 1.136 36 T HN 0.213 nan 8.240 nan 0.000 0.506 37 G N 0.508 109.147 108.800 -0.268 0.000 2.557 37 G HA2 0.613 4.574 3.960 0.001 0.000 0.302 37 G HA3 0.613 4.574 3.960 0.001 0.000 0.302 37 G C -1.205 173.316 174.900 -0.632 0.000 1.311 37 G CA -0.749 44.091 45.100 -0.434 0.000 1.030 37 G HN 0.518 nan 8.290 nan 0.000 0.509 38 H N -0.618 118.407 119.070 -0.075 0.000 2.759 38 H HA 0.261 4.817 4.556 0.001 0.000 0.354 38 H C 0.305 175.435 175.328 -0.331 0.000 1.074 38 H CA -0.539 55.428 56.048 -0.135 0.000 1.226 38 H CB 2.634 32.379 29.762 -0.028 0.000 1.648 38 H HN 0.721 nan 8.280 nan 0.000 0.529 39 E N 1.394 121.478 120.200 -0.193 0.000 2.209 39 E HA -0.169 4.182 4.350 0.001 0.000 0.196 39 E C 0.187 176.572 176.600 -0.358 0.000 0.993 39 E CA 1.013 57.192 56.400 -0.368 0.000 0.819 39 E CB 0.316 29.868 29.700 -0.247 0.000 0.745 39 E HN 0.492 nan 8.360 nan 0.000 0.477 40 D N -0.458 119.743 120.400 -0.332 0.000 2.347 40 D HA -0.037 4.603 4.640 0.001 0.000 0.215 40 D C 1.421 177.329 176.300 -0.654 0.000 0.976 40 D CA 0.650 54.431 54.000 -0.364 0.000 0.884 40 D CB 0.121 40.826 40.800 -0.158 0.000 0.915 40 D HN 0.202 nan 8.370 nan 0.000 0.526 41 A N 0.415 122.656 122.820 -0.964 0.000 2.167 41 A HA 0.029 4.350 4.320 0.001 0.000 0.214 41 A C 1.192 178.520 177.584 -0.426 0.000 1.151 41 A CA 0.078 51.609 52.037 -0.843 0.000 0.735 41 A CB -0.237 18.352 19.000 -0.685 0.000 0.802 41 A HN 0.146 nan 8.150 nan 0.000 0.467 42 I N 1.103 121.446 120.570 -0.379 0.000 2.416 42 I HA 0.080 4.251 4.170 0.001 0.000 0.288 42 I C 0.014 176.012 176.117 -0.198 0.000 1.051 42 I CA -0.235 60.898 61.300 -0.278 0.000 1.375 42 I CB 1.104 38.909 38.000 -0.325 0.000 1.407 42 I HN -0.111 nan 8.210 nan 0.000 0.516 43 T N 6.477 120.938 114.554 -0.155 0.000 2.784 43 T HA -0.022 4.329 4.350 0.001 0.000 0.291 43 T C 0.451 175.104 174.700 -0.079 0.000 0.942 43 T CA -0.075 61.958 62.100 -0.113 0.000 1.161 43 T CB -0.085 68.721 68.868 -0.104 0.000 0.885 43 T HN 0.562 nan 8.240 nan 0.000 0.534 44 E N 2.649 122.808 120.200 -0.067 0.000 2.652 44 E HA 0.080 4.431 4.350 0.001 0.000 0.255 44 E C 1.008 177.588 176.600 -0.032 0.000 0.952 44 E CA 0.773 57.147 56.400 -0.044 0.000 0.947 44 E CB -0.188 29.490 29.700 -0.036 0.000 0.912 44 E HN 0.990 nan 8.360 nan 0.000 0.489 45 G N 2.463 111.251 108.800 -0.021 0.000 2.167 45 G HA2 -0.064 3.896 3.960 0.001 0.000 0.194 45 G HA3 -0.064 3.896 3.960 0.001 0.000 0.194 45 G C -0.265 174.631 174.900 -0.006 0.000 1.027 45 G CA -0.121 44.972 45.100 -0.012 0.000 0.717 45 G HN 0.870 nan 8.290 nan 0.000 0.501 46 A N 0.006 122.825 122.820 -0.001 0.000 2.446 46 A HA 0.749 5.070 4.320 0.001 0.000 0.282 46 A C 0.052 177.663 177.584 0.045 0.000 1.102 46 A CA -0.198 51.851 52.037 0.019 0.000 0.737 46 A CB 0.927 19.931 19.000 0.007 0.000 1.212 46 A HN 0.574 nan 8.150 nan 0.000 0.434 47 K N 1.801 122.232 120.400 0.052 0.000 2.472 47 K HA 0.213 4.533 4.320 0.001 0.000 0.280 47 K C -0.908 175.751 176.600 0.098 0.000 1.028 47 K CA 0.352 56.656 56.287 0.027 0.000 1.045 47 K CB 0.169 32.686 32.500 0.028 0.000 0.902 47 K HN 0.544 nan 8.250 nan 0.000 0.478 48 F N 5.599 125.436 119.950 -0.189 0.000 2.458 48 F HA 0.357 4.884 4.527 0.001 0.000 0.336 48 F C -1.657 173.978 175.800 -0.275 0.000 1.114 48 F CA -1.026 56.905 58.000 -0.116 0.000 0.987 48 F CB 0.730 39.682 39.000 -0.080 0.000 1.130 48 F HN 0.403 nan 8.300 nan 0.000 0.458 49 Y N 4.411 124.495 120.300 -0.360 0.000 2.326 49 Y HA 0.269 4.820 4.550 0.001 0.000 0.331 49 Y C -0.105 175.504 175.900 -0.486 0.000 0.962 49 Y CA -0.796 57.093 58.100 -0.352 0.000 1.167 49 Y CB 1.406 39.889 38.460 0.038 0.000 1.148 49 Y HN 0.637 nan 8.280 nan 0.000 0.463 50 N N 2.412 120.705 118.700 -0.679 0.000 2.406 50 N HA 0.603 5.344 4.740 0.001 0.000 0.251 50 N C -0.107 175.114 175.510 -0.481 0.000 1.069 50 N CA 0.156 52.958 53.050 -0.415 0.000 0.947 50 N CB 0.437 38.733 38.487 -0.318 0.000 1.111 50 N HN 0.910 nan 8.380 nan 0.000 0.497 51 G N 1.698 110.173 108.800 -0.542 0.000 2.320 51 G HA2 0.060 4.020 3.960 0.001 0.000 0.296 51 G HA3 0.060 4.020 3.960 0.001 0.000 0.296 51 G C -2.162 172.444 174.900 -0.491 0.000 1.306 51 G CA -0.685 43.780 45.100 -1.058 0.000 0.836 51 G HN 0.458 nan 8.290 nan 0.000 0.517 52 D N 0.150 120.313 120.400 -0.394 0.000 2.278 52 D HA 0.388 5.028 4.640 0.001 0.000 0.245 52 D C 1.764 178.106 176.300 0.071 0.000 1.052 52 D CA -0.641 53.312 54.000 -0.080 0.000 0.834 52 D CB 1.970 42.727 40.800 -0.072 0.000 1.194 52 D HN 0.250 nan 8.370 nan 0.000 0.481 53 L N 2.848 124.131 121.223 0.100 0.000 2.189 53 L HA -0.148 4.192 4.340 0.001 0.000 0.214 53 L C 2.096 178.974 176.870 0.012 0.000 1.097 53 L CA 1.030 55.935 54.840 0.108 0.000 0.764 53 L CB -0.245 41.881 42.059 0.112 0.000 0.900 53 L HN 0.260 nan 8.230 nan 0.000 0.436 54 R N -0.495 119.986 120.500 -0.031 0.000 2.275 54 R HA -0.025 4.315 4.340 0.001 0.000 0.199 54 R C 0.449 176.737 176.300 -0.021 0.000 0.989 54 R CA 0.095 56.116 56.100 -0.132 0.000 1.016 54 R CB -0.058 30.200 30.300 -0.071 0.000 0.918 54 R HN 0.106 nan 8.270 nan 0.000 0.473 55 D N 1.154 121.586 120.400 0.053 0.000 2.483 55 D HA 0.046 4.687 4.640 0.001 0.000 0.220 55 D C 0.313 176.708 176.300 0.158 0.000 1.173 55 D CA 0.123 54.187 54.000 0.106 0.000 0.964 55 D CB 0.604 41.461 40.800 0.096 0.000 1.046 55 D HN -0.092 nan 8.370 nan 0.000 0.517 56 K N 1.584 122.039 120.400 0.092 0.000 2.147 56 K HA -0.098 4.223 4.320 0.001 0.000 0.205 56 K C 1.913 178.565 176.600 0.088 0.000 1.049 56 K CA 1.070 57.399 56.287 0.070 0.000 0.936 56 K CB 0.156 32.677 32.500 0.036 0.000 0.722 56 K HN 0.393 nan 8.250 nan 0.000 0.446 57 A N 1.296 124.180 122.820 0.106 0.000 1.849 57 A HA -0.242 4.079 4.320 0.001 0.000 0.217 57 A C 2.015 179.673 177.584 0.123 0.000 1.202 57 A CA 1.715 53.815 52.037 0.105 0.000 0.629 57 A CB -1.009 18.054 19.000 0.105 0.000 0.834 57 A HN 0.433 nan 8.150 nan 0.000 0.447 58 F N 0.184 120.147 119.950 0.022 0.000 2.063 58 F HA -0.232 4.295 4.527 0.000 0.000 0.298 58 F C 2.008 177.806 175.800 -0.004 0.000 1.109 58 F CA 2.181 60.189 58.000 0.013 0.000 1.212 58 F CB -0.225 38.782 39.000 0.012 0.000 0.973 58 F HN 0.200 nan 8.300 nan 0.000 0.480 59 L N 0.294 121.462 121.223 -0.092 0.000 2.093 59 L HA -0.178 4.163 4.340 0.001 0.000 0.208 59 L C 2.773 179.564 176.870 -0.132 0.000 1.085 59 L CA 1.525 56.251 54.840 -0.191 0.000 0.755 59 L CB -0.522 41.580 42.059 0.072 0.000 0.904 59 L HN 0.234 nan 8.230 nan 0.000 0.435 60 R N -0.001 120.465 120.500 -0.057 0.000 2.081 60 R HA -0.247 4.094 4.340 0.001 0.000 0.235 60 R C 1.885 178.167 176.300 -0.031 0.000 1.131 60 R CA 2.174 58.282 56.100 0.014 0.000 0.960 60 R CB -0.232 30.140 30.300 0.120 0.000 0.856 60 R HN 0.330 nan 8.270 nan 0.000 0.436 61 D N -0.339 120.001 120.400 -0.099 0.000 2.084 61 D HA -0.144 4.497 4.640 0.001 0.000 0.194 61 D C 1.923 178.057 176.300 -0.277 0.000 0.990 61 D CA 1.717 55.644 54.000 -0.122 0.000 0.826 61 D CB 0.028 40.764 40.800 -0.106 0.000 0.971 61 D HN 0.084 nan 8.370 nan 0.000 0.453 62 V N -0.000 119.583 119.914 -0.552 0.000 2.277 62 V HA -0.297 3.824 4.120 0.001 0.000 0.253 62 V C 2.282 177.968 176.094 -0.679 0.000 1.067 62 V CA 1.816 63.600 62.300 -0.860 0.000 1.047 62 V CB -0.750 30.387 31.823 -1.143 0.000 0.649 62 V HN 0.225 nan 8.190 nan 0.000 0.447 63 F N 0.090 119.639 119.950 -0.670 0.000 2.206 63 F HA -0.120 4.408 4.527 0.001 0.000 0.298 63 F C 2.601 178.037 175.800 -0.608 0.000 1.090 63 F CA 1.780 59.265 58.000 -0.860 0.000 1.323 63 F CB -0.964 37.065 39.000 -1.617 0.000 1.028 63 F HN 0.035 nan 8.300 nan 0.000 0.492 64 T N -0.217 114.272 114.554 -0.107 0.000 2.684 64 T HA -0.254 4.096 4.350 0.001 0.000 0.267 64 T C 1.611 176.375 174.700 0.108 0.000 1.036 64 T CA 1.814 64.067 62.100 0.256 0.000 1.148 64 T CB -0.384 68.621 68.868 0.228 0.000 0.863 64 T HN 0.453 nan 8.240 nan 0.000 0.436 65 Q N -0.067 119.721 119.800 -0.020 0.000 2.188 65 Q HA 0.326 4.666 4.340 0.001 0.000 0.212 65 Q C 0.105 176.078 176.000 -0.045 0.000 0.846 65 Q CA -0.190 55.608 55.803 -0.009 0.000 0.989 65 Q CB 0.574 29.317 28.738 0.008 0.000 1.114 65 Q HN 0.244 nan 8.270 nan 0.000 0.488 66 E N 0.676 120.805 120.200 -0.118 0.000 2.334 66 E HA 0.348 4.698 4.350 0.001 0.000 0.256 66 E C -0.548 176.006 176.600 -0.077 0.000 0.958 66 E CA -0.928 55.395 56.400 -0.129 0.000 0.821 66 E CB 0.968 30.507 29.700 -0.269 0.000 1.269 66 E HN 0.073 nan 8.360 nan 0.000 0.413 67 N N 1.306 119.966 118.700 -0.067 0.000 2.908 67 N HA 0.205 4.945 4.740 0.001 0.000 0.316 67 N C -0.589 174.896 175.510 -0.040 0.000 1.619 67 N CA -0.166 52.873 53.050 -0.018 0.000 1.045 67 N CB 0.197 38.686 38.487 0.003 0.000 1.357 67 N HN 0.257 nan 8.380 nan 0.000 0.501 68 I N 1.225 121.736 120.570 -0.099 0.000 2.505 68 I HA -0.019 4.151 4.170 0.001 0.000 0.287 68 I C 1.619 177.760 176.117 0.041 0.000 1.104 68 I CA 0.373 61.608 61.300 -0.108 0.000 1.387 68 I CB 0.934 38.726 38.000 -0.347 0.000 1.404 68 I HN 0.265 nan 8.210 nan 0.000 0.528 69 E N 5.363 125.585 120.200 0.035 0.000 2.251 69 E HA 0.318 4.668 4.350 0.001 0.000 0.194 69 E C 0.158 176.807 176.600 0.082 0.000 0.964 69 E CA 0.418 56.856 56.400 0.064 0.000 0.868 69 E CB 0.629 30.354 29.700 0.041 0.000 0.828 69 E HN 0.734 nan 8.360 nan 0.000 0.481 70 A N -0.809 122.051 122.820 0.067 0.000 2.588 70 A HA 0.702 5.023 4.320 0.001 0.000 0.290 70 A C -1.570 176.042 177.584 0.047 0.000 1.136 70 A CA -0.611 51.472 52.037 0.077 0.000 0.681 70 A CB 1.785 20.815 19.000 0.049 0.000 1.282 70 A HN -0.030 nan 8.150 nan 0.000 0.421 71 V N 0.799 120.718 119.914 0.007 0.000 2.623 71 V HA 0.525 4.645 4.120 0.001 0.000 0.304 71 V C -0.588 175.344 176.094 -0.271 0.000 1.054 71 V CA -0.093 62.144 62.300 -0.106 0.000 0.882 71 V CB 1.676 33.443 31.823 -0.093 0.000 1.002 71 V HN 0.891 nan 8.190 nan 0.000 0.424 72 M N 3.651 123.134 119.600 -0.196 0.000 2.336 72 M HA 0.513 4.993 4.480 0.001 0.000 0.342 72 M C -0.876 175.236 176.300 -0.313 0.000 1.128 72 M CA -0.534 54.608 55.300 -0.263 0.000 1.016 72 M CB 1.628 34.179 32.600 -0.083 0.000 1.665 72 M HN 0.793 nan 8.290 nan 0.000 0.445 73 H N 2.212 120.962 119.070 -0.533 0.000 2.638 73 H HA 0.403 4.959 4.556 0.001 0.000 0.317 73 H C -1.235 173.896 175.328 -0.329 0.000 1.006 73 H CA -0.301 55.591 56.048 -0.260 0.000 1.222 73 H CB 0.573 30.339 29.762 0.007 0.000 1.419 73 H HN 0.609 nan 8.280 nan 0.000 0.489 74 F N 3.188 123.044 119.950 -0.158 0.000 2.735 74 F HA 0.350 4.877 4.527 0.001 0.000 0.308 74 F C 0.951 176.661 175.800 -0.151 0.000 1.112 74 F CA 0.000 57.964 58.000 -0.061 0.000 1.235 74 F CB 0.743 39.729 39.000 -0.023 0.000 1.027 74 F HN 0.600 nan 8.300 nan 0.000 0.528 75 A N 0.913 123.506 122.820 -0.378 0.000 3.293 75 A HA 0.779 5.099 4.320 0.001 0.000 0.282 75 A C 0.377 177.969 177.584 0.013 0.000 1.394 75 A CA -0.119 51.808 52.037 -0.183 0.000 1.118 75 A CB -0.851 18.014 19.000 -0.225 0.000 1.133 75 A HN 0.133 nan 8.150 nan 0.000 0.627 76 A N 0.194 123.105 122.820 0.151 0.000 2.340 76 A HA 0.629 4.950 4.320 0.001 0.000 0.331 76 A C -0.700 176.945 177.584 0.101 0.000 1.140 76 A CA -0.663 51.500 52.037 0.211 0.000 0.801 76 A CB 0.563 19.775 19.000 0.353 0.000 1.234 76 A HN 0.380 nan 8.150 nan 0.000 0.469 77 D N 1.371 121.750 120.400 -0.034 0.000 2.417 77 D HA 0.251 4.892 4.640 0.001 0.000 0.250 77 D C 0.421 176.735 176.300 0.023 0.000 1.166 77 D CA 0.632 54.517 54.000 -0.192 0.000 0.881 77 D CB 1.132 41.448 40.800 -0.807 0.000 1.164 77 D HN 0.341 nan 8.370 nan 0.000 0.467 78 S N 1.340 117.024 115.700 -0.026 0.000 2.593 78 S HA 0.167 4.637 4.470 0.001 0.000 0.236 78 S C 0.610 174.955 174.600 -0.424 0.000 0.991 78 S CA -0.391 57.644 58.200 -0.274 0.000 0.963 78 S CB 0.346 63.480 63.200 -0.110 0.000 0.865 78 S HN 0.309 nan 8.310 nan 0.000 0.488 79 L N 2.036 123.220 121.223 -0.066 0.000 2.272 79 L HA 0.349 4.690 4.340 0.001 0.000 0.284 79 L C 1.345 178.115 176.870 -0.167 0.000 1.045 79 L CA -0.421 54.356 54.840 -0.105 0.000 0.842 79 L CB 0.850 42.903 42.059 -0.010 0.000 1.224 79 L HN -0.024 nan 8.230 nan 0.000 0.430 80 V N 3.420 123.205 119.914 -0.215 0.000 2.233 80 V HA -0.342 3.778 4.120 0.001 0.000 0.252 80 V C 2.426 178.440 176.094 -0.135 0.000 1.063 80 V CA 2.723 64.950 62.300 -0.123 0.000 1.032 80 V CB -0.819 30.988 31.823 -0.027 0.000 0.645 80 V HN 1.044 nan 8.190 nan 0.000 0.446 81 G N -0.705 108.034 108.800 -0.102 0.000 2.476 81 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 81 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 81 G C 1.606 176.450 174.900 -0.093 0.000 1.164 81 G CA 1.395 46.447 45.100 -0.081 0.000 0.768 81 G HN 0.433 nan 8.290 nan 0.000 0.560 82 V N 1.684 121.542 119.914 -0.094 0.000 2.667 82 V HA -0.134 3.986 4.120 0.001 0.000 0.252 82 V C 3.160 179.108 176.094 -0.244 0.000 1.065 82 V CA 2.063 64.326 62.300 -0.061 0.000 1.083 82 V CB -0.054 31.826 31.823 0.095 0.000 0.692 82 V HN 0.631 nan 8.190 nan 0.000 0.468 83 S N -0.255 115.065 115.700 -0.633 0.000 2.402 83 S HA -0.187 4.284 4.470 0.001 0.000 0.229 83 S C 2.003 176.393 174.600 -0.350 0.000 1.021 83 S CA 1.120 58.742 58.200 -0.964 0.000 0.974 83 S CB -0.337 62.218 63.200 -1.074 0.000 0.800 83 S HN 0.379 nan 8.310 nan 0.000 0.484 84 M N 1.675 121.150 119.600 -0.209 0.000 2.065 84 M HA -0.037 4.443 4.480 0.001 0.000 0.259 84 M C 2.337 178.603 176.300 -0.056 0.000 1.069 84 M CA 1.607 56.850 55.300 -0.094 0.000 1.110 84 M CB -1.333 31.227 32.600 -0.066 0.000 1.328 84 M HN 0.446 nan 8.290 nan 0.000 0.405 85 E N 0.179 120.348 120.200 -0.051 0.000 2.112 85 E HA -0.017 4.333 4.350 0.001 0.000 0.190 85 E C 0.547 177.159 176.600 0.020 0.000 0.979 85 E CA 0.735 57.130 56.400 -0.007 0.000 0.814 85 E CB 0.160 29.862 29.700 0.004 0.000 0.762 85 E HN 0.463 nan 8.360 nan 0.000 0.460 86 K N 1.052 121.468 120.400 0.026 0.000 2.800 86 K HA 0.171 4.492 4.320 0.001 0.000 0.185 86 K C -2.048 174.641 176.600 0.148 0.000 1.082 86 K CA -1.257 55.091 56.287 0.102 0.000 0.978 86 K CB 1.531 34.127 32.500 0.160 0.000 1.364 86 K HN -0.065 nan 8.250 nan 0.000 0.592 87 P HA -0.150 nan 4.420 nan 0.000 0.217 87 P C 1.280 178.783 177.300 0.338 0.000 1.151 87 P CA 0.969 64.183 63.100 0.191 0.000 0.828 87 P CB 0.283 32.090 31.700 0.179 0.000 0.788 88 L N 0.198 121.572 121.223 0.250 0.000 1.994 88 L HA -0.220 4.120 4.340 0.001 0.000 0.208 88 L C 3.158 180.183 176.870 0.258 0.000 1.071 88 L CA 2.171 57.153 54.840 0.237 0.000 0.745 88 L CB -1.516 40.616 42.059 0.122 0.000 0.892 88 L HN 0.070 nan 8.230 nan 0.000 0.431 89 Q N -0.380 119.557 119.800 0.229 0.000 2.112 89 Q HA -0.283 4.057 4.340 0.001 0.000 0.206 89 Q C 2.123 178.249 176.000 0.211 0.000 0.987 89 Q CA 2.192 58.115 55.803 0.200 0.000 0.858 89 Q CB -0.636 28.210 28.738 0.180 0.000 0.905 89 Q HN 0.408 nan 8.270 nan 0.000 0.420 90 Y N -0.238 120.133 120.300 0.119 0.000 2.133 90 Y HA -0.195 4.355 4.550 0.001 0.000 0.287 90 Y C 2.091 178.041 175.900 0.083 0.000 1.134 90 Y CA 1.547 59.700 58.100 0.088 0.000 1.133 90 Y CB -0.716 37.772 38.460 0.047 0.000 0.987 90 Y HN 0.136 nan 8.280 nan 0.000 0.502 91 Y N 0.178 120.626 120.300 0.247 0.000 2.151 91 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 91 Y C 2.633 178.628 175.900 0.158 0.000 1.166 91 Y CA 1.912 60.111 58.100 0.166 0.000 1.163 91 Y CB -0.608 37.920 38.460 0.113 0.000 0.974 91 Y HN 0.190 nan 8.280 nan 0.000 0.511 92 N N 0.633 119.517 118.700 0.306 0.000 2.039 92 N HA -0.227 4.514 4.740 0.001 0.000 0.193 92 N C 1.712 177.369 175.510 0.245 0.000 1.044 92 N CA 1.773 54.980 53.050 0.263 0.000 0.847 92 N CB -0.614 37.989 38.487 0.193 0.000 1.030 92 N HN 0.419 nan 8.380 nan 0.000 0.422 93 N N 0.332 119.119 118.700 0.144 0.000 2.084 93 N HA -0.090 4.650 4.740 0.001 0.000 0.190 93 N C 1.279 176.850 175.510 0.102 0.000 1.030 93 N CA 1.640 54.740 53.050 0.084 0.000 0.849 93 N CB -0.159 38.314 38.487 -0.024 0.000 1.012 93 N HN 0.200 nan 8.380 nan 0.000 0.423 94 N N -0.730 118.032 118.700 0.104 0.000 2.258 94 N HA 0.014 4.755 4.740 0.001 0.000 0.183 94 N C 1.630 177.213 175.510 0.120 0.000 1.029 94 N CA 0.960 54.089 53.050 0.133 0.000 0.857 94 N CB -0.388 38.176 38.487 0.128 0.000 1.008 94 N HN 0.066 nan 8.380 nan 0.000 0.433 95 V N 0.373 120.363 119.914 0.126 0.000 2.273 95 V HA -0.145 3.975 4.120 0.001 0.000 0.242 95 V C 1.984 178.173 176.094 0.157 0.000 1.035 95 V CA 1.174 63.547 62.300 0.122 0.000 1.013 95 V CB -0.682 31.267 31.823 0.211 0.000 0.652 95 V HN 0.223 nan 8.190 nan 0.000 0.452 96 Y N 2.169 122.517 120.300 0.080 0.000 2.145 96 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 96 Y C 2.318 178.249 175.900 0.051 0.000 1.145 96 Y CA 1.338 59.471 58.100 0.055 0.000 1.148 96 Y CB -1.092 37.407 38.460 0.065 0.000 0.981 96 Y HN 0.187 nan 8.280 nan 0.000 0.507 97 G N 0.232 109.007 108.800 -0.041 0.000 2.599 97 G HA2 -0.412 3.548 3.960 0.001 0.000 0.219 97 G HA3 -0.412 3.548 3.960 0.001 0.000 0.219 97 G C 1.900 176.772 174.900 -0.047 0.000 1.193 97 G CA 2.017 47.077 45.100 -0.066 0.000 0.778 97 G HN 0.658 nan 8.290 nan 0.000 0.589 98 A N 0.347 123.165 122.820 -0.004 0.000 1.858 98 A HA 0.049 4.369 4.320 0.001 0.000 0.216 98 A C 2.427 179.929 177.584 -0.136 0.000 1.190 98 A CA 1.973 53.962 52.037 -0.081 0.000 0.617 98 A CB -0.635 18.219 19.000 -0.244 0.000 0.827 98 A HN 0.667 nan 8.150 nan 0.000 0.443 99 L N 0.240 121.384 121.223 -0.131 0.000 1.997 99 L HA -0.269 4.071 4.340 0.001 0.000 0.216 99 L C 2.497 179.267 176.870 -0.167 0.000 1.074 99 L CA 2.500 57.261 54.840 -0.133 0.000 0.763 99 L CB -1.194 40.859 42.059 -0.010 0.000 0.890 99 L HN 0.488 nan 8.230 nan 0.000 0.434 100 C N -0.888 118.270 119.300 -0.236 0.000 2.376 100 C HA -0.218 4.243 4.460 0.001 0.000 0.275 100 C C 2.720 177.630 174.990 -0.133 0.000 1.200 100 C CA 1.132 60.011 59.018 -0.232 0.000 1.756 100 C CB -1.414 26.109 27.740 -0.361 0.000 2.050 100 C HN 0.755 nan 8.230 nan 0.000 0.460 101 L N 0.623 121.806 121.223 -0.066 0.000 2.013 101 L HA -0.163 4.177 4.340 0.001 0.000 0.212 101 L C 2.319 179.157 176.870 -0.054 0.000 1.073 101 L CA 1.900 56.753 54.840 0.021 0.000 0.753 101 L CB -0.806 41.364 42.059 0.185 0.000 0.890 101 L HN 0.349 nan 8.230 nan 0.000 0.432 102 L N -0.667 120.482 121.223 -0.123 0.000 2.046 102 L HA -0.222 4.118 4.340 0.001 0.000 0.208 102 L C 2.591 179.257 176.870 -0.340 0.000 1.077 102 L CA 1.691 56.364 54.840 -0.277 0.000 0.747 102 L CB -0.678 41.100 42.059 -0.469 0.000 0.896 102 L HN 0.395 nan 8.230 nan 0.000 0.432 103 E N -0.428 119.610 120.200 -0.270 0.000 2.110 103 E HA -0.183 4.167 4.350 0.001 0.000 0.193 103 E C 2.213 178.712 176.600 -0.169 0.000 0.988 103 E CA 1.399 57.668 56.400 -0.219 0.000 0.804 103 E CB -0.124 29.493 29.700 -0.138 0.000 0.745 103 E HN 0.346 nan 8.360 nan 0.000 0.458 104 V N 1.446 121.248 119.914 -0.187 0.000 2.283 104 V HA -0.262 3.859 4.120 0.001 0.000 0.243 104 V C 2.408 178.286 176.094 -0.361 0.000 1.039 104 V CA 1.598 63.759 62.300 -0.232 0.000 1.016 104 V CB -0.538 31.092 31.823 -0.321 0.000 0.650 104 V HN 0.256 nan 8.190 nan 0.000 0.449 105 M N 0.209 119.533 119.600 -0.460 0.000 2.116 105 M HA -0.316 4.164 4.480 0.001 0.000 0.255 105 M C 2.026 178.291 176.300 -0.058 0.000 1.075 105 M CA 2.620 57.738 55.300 -0.305 0.000 1.087 105 M CB -0.723 31.852 32.600 -0.042 0.000 1.340 105 M HN 0.468 nan 8.290 nan 0.000 0.402 106 D N 0.111 120.471 120.400 -0.066 0.000 2.095 106 D HA -0.182 4.458 4.640 0.001 0.000 0.192 106 D C 1.609 177.931 176.300 0.037 0.000 0.990 106 D CA 1.899 55.921 54.000 0.035 0.000 0.836 106 D CB -0.093 40.669 40.800 -0.064 0.000 0.979 106 D HN 0.350 nan 8.370 nan 0.000 0.447 107 E N -1.136 119.061 120.200 -0.004 0.000 2.181 107 E HA -0.277 4.073 4.350 0.001 0.000 0.225 107 E C 2.125 178.649 176.600 -0.127 0.000 1.073 107 E CA 1.690 58.057 56.400 -0.054 0.000 0.916 107 E CB -0.413 29.288 29.700 0.001 0.000 0.793 107 E HN 0.416 nan 8.360 nan 0.000 0.472 108 F N -0.563 119.323 119.950 -0.106 0.000 2.512 108 F HA 0.072 4.599 4.527 0.000 0.000 0.296 108 F C 1.076 176.883 175.800 0.011 0.000 1.110 108 F CA 0.563 58.539 58.000 -0.040 0.000 1.446 108 F CB 0.370 39.351 39.000 -0.031 0.000 1.092 108 F HN -0.180 nan 8.300 nan 0.000 0.554 109 K N -0.358 120.144 120.400 0.170 0.000 3.399 109 K HA -0.121 4.199 4.320 0.001 0.000 0.298 109 K C -0.473 176.225 176.600 0.164 0.000 1.326 109 K CA 0.253 56.623 56.287 0.139 0.000 0.874 109 K CB -2.364 30.188 32.500 0.086 0.000 1.403 109 K HN 0.052 nan 8.250 nan 0.000 0.492 110 V N 2.509 122.546 119.914 0.206 0.000 2.617 110 V HA -0.090 4.031 4.120 0.001 0.000 0.304 110 V C 1.342 177.557 176.094 0.202 0.000 1.040 110 V CA 1.248 63.677 62.300 0.215 0.000 1.149 110 V CB 0.695 32.691 31.823 0.288 0.000 0.914 110 V HN 0.320 nan 8.190 nan 0.000 0.487 111 D N 2.009 122.509 120.400 0.167 0.000 2.535 111 D HA 0.213 4.854 4.640 0.001 0.000 0.229 111 D C -0.004 176.387 176.300 0.150 0.000 1.238 111 D CA -0.322 53.761 54.000 0.138 0.000 0.824 111 D CB 0.253 41.099 40.800 0.076 0.000 1.045 111 D HN 0.515 nan 8.370 nan 0.000 0.500 112 K N 0.267 120.785 120.400 0.196 0.000 2.507 112 K HA 0.521 4.842 4.320 0.001 0.000 0.251 112 K C -1.847 174.930 176.600 0.295 0.000 0.943 112 K CA -0.771 55.637 56.287 0.201 0.000 0.794 112 K CB 2.238 34.811 32.500 0.122 0.000 1.188 112 K HN 0.031 nan 8.250 nan 0.000 0.428 113 F N 4.114 124.153 119.950 0.148 0.000 2.588 113 F HA 0.451 4.979 4.527 0.001 0.000 0.318 113 F C -1.382 174.544 175.800 0.210 0.000 1.155 113 F CA -1.026 57.078 58.000 0.173 0.000 0.967 113 F CB 1.073 40.175 39.000 0.169 0.000 1.236 113 F HN 0.257 nan 8.300 nan 0.000 0.455 114 I N 6.558 127.236 120.570 0.180 0.000 2.389 114 I HA 0.300 4.470 4.170 0.001 0.000 0.288 114 I C -1.125 175.164 176.117 0.288 0.000 0.999 114 I CA -0.736 60.739 61.300 0.292 0.000 1.129 114 I CB 1.312 39.416 38.000 0.173 0.000 1.288 114 I HN 0.439 nan 8.210 nan 0.000 0.444 115 F N 5.234 125.390 119.950 0.343 0.000 2.444 115 F HA 0.432 4.959 4.527 0.000 0.000 0.342 115 F C 0.307 176.279 175.800 0.286 0.000 1.121 115 F CA -0.687 57.512 58.000 0.330 0.000 0.997 115 F CB 1.710 40.939 39.000 0.381 0.000 1.130 115 F HN 0.364 nan 8.300 nan 0.000 0.454 116 S N 4.767 120.283 115.700 -0.305 0.000 2.473 116 S HA 0.314 4.784 4.470 0.001 0.000 0.312 116 S C 0.227 174.468 174.600 -0.598 0.000 1.087 116 S CA -0.155 57.991 58.200 -0.090 0.000 1.077 116 S CB 0.027 63.364 63.200 0.228 0.000 1.065 116 S HN 0.844 nan 8.310 nan 0.000 0.510 117 S N 3.337 118.683 115.700 -0.590 0.000 2.301 117 S HA 0.682 5.152 4.470 0.001 0.000 0.245 117 S C 0.270 174.584 174.600 -0.477 0.000 1.191 117 S CA -0.214 57.626 58.200 -0.600 0.000 1.032 117 S CB 1.049 64.058 63.200 -0.318 0.000 1.104 117 S HN 0.654 nan 8.310 nan 0.000 0.453 118 T N -1.087 113.200 114.554 -0.446 0.000 2.885 118 T HA 0.575 4.925 4.350 0.001 0.000 0.322 118 T C -0.060 174.379 174.700 -0.435 0.000 1.387 118 T CA 0.039 61.833 62.100 -0.511 0.000 1.041 118 T CB 1.015 69.659 68.868 -0.373 0.000 1.287 118 T HN 0.712 nan 8.240 nan 0.000 0.491 119 A N 1.540 124.058 122.820 -0.503 0.000 2.235 119 A HA 0.463 4.784 4.320 0.001 0.000 0.208 119 A C 2.187 179.623 177.584 -0.246 0.000 1.172 119 A CA 1.406 53.135 52.037 -0.513 0.000 0.786 119 A CB -0.716 17.486 19.000 -1.331 0.000 0.804 119 A HN 1.046 nan 8.150 nan 0.000 0.479 120 A N -1.188 121.548 122.820 -0.140 0.000 2.015 120 A HA -0.051 4.269 4.320 0.001 0.000 0.219 120 A C 2.126 179.660 177.584 -0.084 0.000 1.163 120 A CA 1.942 54.001 52.037 0.037 0.000 0.646 120 A CB -1.123 17.933 19.000 0.094 0.000 0.806 120 A HN 0.365 nan 8.150 nan 0.000 0.448 121 T N -1.072 113.325 114.554 -0.262 0.000 2.718 121 T HA -0.269 4.081 4.350 0.001 0.000 0.266 121 T C 1.513 176.019 174.700 -0.323 0.000 1.033 121 T CA 2.420 64.308 62.100 -0.353 0.000 1.151 121 T CB -0.495 68.070 68.868 -0.506 0.000 0.853 121 T HN 0.672 nan 8.240 nan 0.000 0.466 122 Y N 0.578 120.849 120.300 -0.048 0.000 2.395 122 Y HA 0.312 4.862 4.550 0.000 0.000 0.293 122 Y C 1.890 177.807 175.900 0.028 0.000 1.123 122 Y CA 0.305 58.404 58.100 -0.000 0.000 1.227 122 Y CB -0.622 37.854 38.460 0.026 0.000 1.012 122 Y HN 0.441 nan 8.280 nan 0.000 0.552 123 G N 0.692 109.597 108.800 0.175 0.000 2.750 123 G HA2 -0.276 3.685 3.960 0.001 0.000 0.228 123 G HA3 -0.276 3.685 3.960 0.001 0.000 0.228 123 G C -0.660 174.326 174.900 0.144 0.000 1.367 123 G CA -0.538 44.640 45.100 0.129 0.000 0.871 123 G HN 0.295 nan 8.290 nan 0.000 0.560 124 E N -0.547 119.710 120.200 0.095 0.000 2.415 124 E HA 0.368 4.719 4.350 0.001 0.000 0.260 124 E C 0.296 176.936 176.600 0.067 0.000 1.016 124 E CA 0.167 56.609 56.400 0.071 0.000 0.924 124 E CB 0.860 30.587 29.700 0.046 0.000 0.961 124 E HN 0.627 nan 8.360 nan 0.000 0.459 125 V N 2.389 122.336 119.914 0.056 0.000 2.925 125 V HA 0.078 4.199 4.120 0.001 0.000 0.311 125 V C 0.577 176.677 176.094 0.011 0.000 1.104 125 V CA -0.829 61.493 62.300 0.036 0.000 0.954 125 V CB 1.999 33.844 31.823 0.036 0.000 1.022 125 V HN 0.839 nan 8.190 nan 0.000 0.427 126 D N 1.067 121.470 120.400 0.005 0.000 2.339 126 D HA -0.001 4.639 4.640 0.001 0.000 0.217 126 D C 0.750 177.043 176.300 -0.011 0.000 1.050 126 D CA 0.107 54.103 54.000 -0.008 0.000 0.856 126 D CB 1.138 41.938 40.800 -0.001 0.000 0.922 126 D HN 0.248 nan 8.370 nan 0.000 0.518 127 V N 1.467 121.377 119.914 -0.008 0.000 3.566 127 V HA -0.097 4.023 4.120 0.001 0.000 0.301 127 V C 0.764 176.848 176.094 -0.018 0.000 1.105 127 V CA 0.858 63.151 62.300 -0.012 0.000 1.142 127 V CB 1.166 32.979 31.823 -0.016 0.000 1.107 127 V HN 0.085 nan 8.190 nan 0.000 0.481 128 D N 1.219 121.609 120.400 -0.016 0.000 2.463 128 D HA 0.218 4.859 4.640 0.001 0.000 0.237 128 D C -0.328 175.966 176.300 -0.010 0.000 1.013 128 D CA 0.006 53.996 54.000 -0.017 0.000 0.910 128 D CB 0.337 41.129 40.800 -0.013 0.000 1.080 128 D HN 0.245 nan 8.370 nan 0.000 0.498 129 L N 1.216 122.434 121.223 -0.009 0.000 2.457 129 L HA 0.405 4.745 4.340 0.001 0.000 0.266 129 L C -1.635 175.217 176.870 -0.029 0.000 0.979 129 L CA -0.645 54.195 54.840 0.000 0.000 0.857 129 L CB 1.359 43.423 42.059 0.008 0.000 1.213 129 L HN -0.074 nan 8.230 nan 0.000 0.418 130 I N 4.405 124.944 120.570 -0.052 0.000 2.505 130 I HA 0.205 4.375 4.170 0.001 0.000 0.287 130 I C 1.025 177.027 176.117 -0.191 0.000 1.104 130 I CA 0.201 61.387 61.300 -0.191 0.000 1.387 130 I CB 0.770 38.567 38.000 -0.339 0.000 1.404 130 I HN 0.734 nan 8.210 nan 0.000 0.528 131 T N 1.001 115.460 114.554 -0.158 0.000 2.884 131 T HA 0.273 4.624 4.350 0.001 0.000 0.277 131 T C 0.801 175.460 174.700 -0.068 0.000 0.976 131 T CA -0.669 61.379 62.100 -0.086 0.000 0.956 131 T CB 1.183 70.028 68.868 -0.038 0.000 1.113 131 T HN 0.526 nan 8.240 nan 0.000 0.554 132 E N -0.004 120.198 120.200 0.003 0.000 2.515 132 E HA -0.016 4.334 4.350 0.001 0.000 0.201 132 E C 1.721 178.447 176.600 0.210 0.000 1.071 132 E CA 0.446 56.918 56.400 0.119 0.000 0.880 132 E CB -0.038 29.532 29.700 -0.217 0.000 0.828 132 E HN 0.532 nan 8.360 nan 0.000 0.540 133 E N -0.140 120.118 120.200 0.096 0.000 2.385 133 E HA 0.020 4.370 4.350 0.001 0.000 0.194 133 E C 0.229 176.887 176.600 0.096 0.000 1.013 133 E CA 0.357 56.813 56.400 0.093 0.000 0.866 133 E CB 0.095 29.819 29.700 0.040 0.000 0.832 133 E HN 0.104 nan 8.360 nan 0.000 0.500 134 T N 3.406 118.003 114.554 0.072 0.000 2.916 134 T HA 0.127 4.478 4.350 0.001 0.000 0.303 134 T C 0.725 175.558 174.700 0.220 0.000 1.025 134 T CA -0.065 62.071 62.100 0.060 0.000 1.142 134 T CB 0.302 69.086 68.868 -0.140 0.000 0.947 134 T HN 0.153 nan 8.240 nan 0.000 0.544 135 M N 2.171 121.864 119.600 0.156 0.000 2.240 135 M HA 0.379 4.859 4.480 0.001 0.000 0.333 135 M C 0.208 176.620 176.300 0.188 0.000 1.110 135 M CA -0.418 54.962 55.300 0.133 0.000 1.173 135 M CB 0.339 32.981 32.600 0.069 0.000 1.458 135 M HN 0.528 nan 8.290 nan 0.000 0.458 136 T N 0.174 114.771 114.554 0.070 0.000 2.753 136 T HA 0.421 4.771 4.350 0.001 0.000 0.297 136 T C -0.567 174.128 174.700 -0.008 0.000 0.981 136 T CA -0.909 61.185 62.100 -0.010 0.000 0.956 136 T CB -0.101 68.660 68.868 -0.178 0.000 0.936 136 T HN 0.766 nan 8.240 nan 0.000 0.463 137 N N 5.035 123.750 118.700 0.024 0.000 2.804 137 N HA 0.253 4.993 4.740 0.001 0.000 0.251 137 N C -2.868 172.652 175.510 0.016 0.000 1.250 137 N CA -1.113 51.946 53.050 0.015 0.000 0.820 137 N CB 1.824 40.328 38.487 0.029 0.000 1.156 137 N HN 0.491 nan 8.380 nan 0.000 0.512 138 P HA 0.015 nan 4.420 nan 0.000 0.267 138 P C 0.681 177.987 177.300 0.010 0.000 1.200 138 P CA 0.208 63.298 63.100 -0.017 0.000 0.772 138 P CB 0.731 32.396 31.700 -0.058 0.000 0.855 139 T N -2.261 112.308 114.554 0.024 0.000 3.145 139 T HA 0.234 4.584 4.350 0.001 0.000 0.281 139 T C 0.202 174.918 174.700 0.027 0.000 1.003 139 T CA -0.432 61.686 62.100 0.030 0.000 0.901 139 T CB -0.671 68.220 68.868 0.039 0.000 1.112 139 T HN 0.601 nan 8.240 nan 0.000 0.535 140 N N -1.157 117.557 118.700 0.024 0.000 2.825 140 N HA 0.365 5.105 4.740 0.001 0.000 0.253 140 N C 0.448 175.961 175.510 0.004 0.000 1.426 140 N CA -0.664 52.397 53.050 0.019 0.000 0.851 140 N CB 0.605 39.110 38.487 0.030 0.000 1.470 140 N HN -0.201 nan 8.380 nan 0.000 0.517 141 T N -1.013 113.530 114.554 -0.017 0.000 2.746 141 T HA -0.194 4.156 4.350 0.001 0.000 0.267 141 T C 1.200 175.869 174.700 -0.052 0.000 1.039 141 T CA 1.656 63.728 62.100 -0.047 0.000 1.142 141 T CB -0.665 68.152 68.868 -0.085 0.000 0.866 141 T HN 0.528 nan 8.240 nan 0.000 0.444 142 Y N 2.470 122.687 120.300 -0.139 0.000 2.030 142 Y HA -0.158 4.393 4.550 0.001 0.000 0.274 142 Y C 2.591 178.480 175.900 -0.018 0.000 1.153 142 Y CA 1.419 59.503 58.100 -0.027 0.000 1.115 142 Y CB -1.122 37.335 38.460 -0.005 0.000 0.969 142 Y HN 0.155 nan 8.280 nan 0.000 0.488 143 G N -0.770 107.860 108.800 -0.284 0.000 2.418 143 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 143 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 143 G C 1.512 176.253 174.900 -0.266 0.000 1.158 143 G CA 1.037 45.892 45.100 -0.408 0.000 0.771 143 G HN 0.475 nan 8.290 nan 0.000 0.545 144 E N 0.775 120.881 120.200 -0.157 0.000 2.049 144 E HA -0.183 4.168 4.350 0.001 0.000 0.198 144 E C 2.835 179.336 176.600 -0.165 0.000 1.007 144 E CA 2.264 58.596 56.400 -0.114 0.000 0.809 144 E CB -0.622 29.056 29.700 -0.037 0.000 0.749 144 E HN 0.475 nan 8.360 nan 0.000 0.450 145 T N -0.894 113.504 114.554 -0.259 0.000 2.720 145 T HA -0.168 4.182 4.350 0.001 0.000 0.268 145 T C 1.759 176.394 174.700 -0.108 0.000 1.037 145 T CA 1.364 63.306 62.100 -0.264 0.000 1.144 145 T CB -0.287 68.430 68.868 -0.251 0.000 0.864 145 T HN 0.003 nan 8.240 nan 0.000 0.444 146 K N 0.975 121.298 120.400 -0.129 0.000 2.063 146 K HA 0.032 4.352 4.320 0.001 0.000 0.208 146 K C 2.281 178.875 176.600 -0.009 0.000 1.048 146 K CA 0.884 57.160 56.287 -0.019 0.000 0.928 146 K CB -0.973 31.394 32.500 -0.222 0.000 0.713 146 K HN 0.323 nan 8.250 nan 0.000 0.442 147 L N 1.207 122.359 121.223 -0.119 0.000 2.083 147 L HA -0.080 4.260 4.340 0.001 0.000 0.209 147 L C 2.273 179.075 176.870 -0.113 0.000 1.083 147 L CA 1.706 56.467 54.840 -0.131 0.000 0.752 147 L CB -0.774 41.191 42.059 -0.158 0.000 0.899 147 L HN 0.170 nan 8.230 nan 0.000 0.433 148 A N -0.343 122.431 122.820 -0.077 0.000 1.908 148 A HA -0.217 4.103 4.320 0.001 0.000 0.218 148 A C 2.249 179.761 177.584 -0.119 0.000 1.181 148 A CA 2.191 54.201 52.037 -0.045 0.000 0.627 148 A CB -0.868 18.153 19.000 0.036 0.000 0.818 148 A HN 0.504 nan 8.150 nan 0.000 0.445 149 I N -0.685 119.777 120.570 -0.180 0.000 2.315 149 I HA -0.227 3.944 4.170 0.001 0.000 0.248 149 I C 2.475 178.275 176.117 -0.528 0.000 1.117 149 I CA 1.341 62.401 61.300 -0.400 0.000 1.404 149 I CB -0.450 37.199 38.000 -0.585 0.000 1.071 149 I HN 0.419 nan 8.210 nan 0.000 0.419 150 E N 0.996 120.984 120.200 -0.354 0.000 2.051 150 E HA -0.216 4.135 4.350 0.001 0.000 0.192 150 E C 2.167 178.512 176.600 -0.424 0.000 0.991 150 E CA 1.022 57.206 56.400 -0.360 0.000 0.799 150 E CB 0.020 29.594 29.700 -0.210 0.000 0.748 150 E HN 0.328 nan 8.360 nan 0.000 0.449 151 K N 0.635 120.850 120.400 -0.308 0.000 2.032 151 K HA -0.178 4.142 4.320 0.001 0.000 0.209 151 K C 2.116 178.587 176.600 -0.216 0.000 1.048 151 K CA 1.225 57.353 56.287 -0.264 0.000 0.927 151 K CB -0.531 31.923 32.500 -0.077 0.000 0.712 151 K HN 0.267 nan 8.250 nan 0.000 0.441 152 M N 0.660 120.159 119.600 -0.168 0.000 2.117 152 M HA -0.145 4.336 4.480 0.001 0.000 0.262 152 M C 2.057 178.240 176.300 -0.195 0.000 1.065 152 M CA 1.399 56.642 55.300 -0.094 0.000 1.114 152 M CB -0.089 32.426 32.600 -0.142 0.000 1.361 152 M HN 0.037 nan 8.290 nan 0.000 0.408 153 L N -0.463 120.496 121.223 -0.441 0.000 2.042 153 L HA -0.267 4.074 4.340 0.001 0.000 0.210 153 L C 2.620 179.211 176.870 -0.464 0.000 1.076 153 L CA 1.823 56.330 54.840 -0.554 0.000 0.749 153 L CB -0.949 40.526 42.059 -0.973 0.000 0.893 153 L HN 0.473 nan 8.230 nan 0.000 0.432 154 H N -1.113 117.561 119.070 -0.659 0.000 2.353 154 H HA -0.224 4.332 4.556 0.001 0.000 0.300 154 H C 1.954 177.032 175.328 -0.417 0.000 1.090 154 H CA 2.136 57.852 56.048 -0.554 0.000 1.327 154 H CB -0.202 29.103 29.762 -0.762 0.000 1.383 154 H HN 0.286 nan 8.280 nan 0.000 0.508 155 W N -0.738 120.519 121.300 -0.073 0.000 2.381 155 W HA -0.150 4.510 4.660 -0.000 0.000 0.301 155 W C 2.286 178.762 176.519 -0.072 0.000 1.205 155 W CA 0.878 58.176 57.345 -0.078 0.000 1.285 155 W CB -0.686 28.765 29.460 -0.015 0.000 1.133 155 W HN 0.188 nan 8.180 nan 0.000 0.521 156 Y N 2.081 122.389 120.300 0.014 0.000 2.165 156 Y HA -0.381 4.169 4.550 0.001 0.000 0.286 156 Y C 2.733 178.599 175.900 -0.057 0.000 1.155 156 Y CA 2.177 60.251 58.100 -0.044 0.000 1.164 156 Y CB -0.486 37.903 38.460 -0.118 0.000 0.978 156 Y HN -0.051 nan 8.280 nan 0.000 0.513 157 S N -0.381 115.165 115.700 -0.257 0.000 2.465 157 S HA -0.238 4.233 4.470 0.001 0.000 0.241 157 S C 1.525 175.962 174.600 -0.273 0.000 1.000 157 S CA 1.271 59.298 58.200 -0.288 0.000 0.964 157 S CB -0.355 62.808 63.200 -0.061 0.000 0.763 157 S HN 0.550 nan 8.310 nan 0.000 0.512 158 Q N 1.199 120.879 119.800 -0.200 0.000 2.269 158 Q HA 0.320 4.661 4.340 0.001 0.000 0.201 158 Q C 1.533 177.478 176.000 -0.092 0.000 0.946 158 Q CA 1.198 56.936 55.803 -0.108 0.000 0.877 158 Q CB -0.516 28.238 28.738 0.027 0.000 0.963 158 Q HN 0.749 nan 8.270 nan 0.000 0.472 159 A N 0.774 123.523 122.820 -0.119 0.000 2.827 159 A HA 0.461 4.781 4.320 0.001 0.000 0.300 159 A C 0.062 177.540 177.584 -0.177 0.000 1.237 159 A CA 0.093 52.075 52.037 -0.091 0.000 0.964 159 A CB -0.095 18.904 19.000 -0.001 0.000 1.143 159 A HN 0.219 nan 8.150 nan 0.000 0.554 160 S N -1.668 113.866 115.700 -0.277 0.000 2.694 160 S HA 0.277 4.747 4.470 0.001 0.000 0.273 160 S C -0.300 174.164 174.600 -0.227 0.000 1.180 160 S CA -0.557 57.463 58.200 -0.301 0.000 0.864 160 S CB 0.292 63.096 63.200 -0.660 0.000 1.198 160 S HN 0.157 nan 8.310 nan 0.000 0.499 161 N N -0.150 118.452 118.700 -0.163 0.000 2.235 161 N HA 0.325 5.066 4.740 0.001 0.000 0.209 161 N C -0.151 175.299 175.510 -0.099 0.000 1.122 161 N CA -0.201 52.784 53.050 -0.109 0.000 0.845 161 N CB 0.098 38.554 38.487 -0.051 0.000 1.004 161 N HN 0.496 nan 8.380 nan 0.000 0.499 162 L N 1.473 122.593 121.223 -0.172 0.000 2.525 162 L HA 0.069 4.409 4.340 0.001 0.000 0.278 162 L C -0.066 176.785 176.870 -0.030 0.000 1.218 162 L CA 0.507 55.310 54.840 -0.062 0.000 0.878 162 L CB 0.341 42.355 42.059 -0.075 0.000 1.127 162 L HN 0.115 nan 8.230 nan 0.000 0.492 163 R N 3.796 124.321 120.500 0.041 0.000 2.686 163 R HA 0.509 4.849 4.340 0.001 0.000 0.283 163 R C -1.615 174.750 176.300 0.109 0.000 0.978 163 R CA -0.628 55.461 56.100 -0.019 0.000 0.897 163 R CB 1.925 32.187 30.300 -0.064 0.000 1.192 163 R HN 0.607 nan 8.270 nan 0.000 0.457 164 Y N -1.046 119.288 120.300 0.057 0.000 2.576 164 Y HA 0.651 5.201 4.550 0.000 0.000 0.346 164 Y C -1.134 174.839 175.900 0.121 0.000 1.018 164 Y CA -1.396 56.784 58.100 0.133 0.000 1.050 164 Y CB 1.464 39.973 38.460 0.082 0.000 1.280 164 Y HN 0.045 nan 8.280 nan 0.000 0.474 165 K N 3.283 123.894 120.400 0.353 0.000 2.376 165 K HA 0.525 4.846 4.320 0.001 0.000 0.257 165 K C -1.193 175.580 176.600 0.288 0.000 0.939 165 K CA -0.492 55.940 56.287 0.242 0.000 0.809 165 K CB 2.669 35.310 32.500 0.236 0.000 1.121 165 K HN 0.816 nan 8.250 nan 0.000 0.425 166 I N 2.343 123.012 120.570 0.165 0.000 2.498 166 I HA 0.418 4.588 4.170 0.001 0.000 0.301 166 I C -0.552 175.453 176.117 -0.187 0.000 0.984 166 I CA -0.857 60.544 61.300 0.168 0.000 1.204 166 I CB 0.804 38.958 38.000 0.256 0.000 1.362 166 I HN 0.353 nan 8.210 nan 0.000 0.471 167 F N 4.105 124.114 119.950 0.099 0.000 2.539 167 F HA 0.500 5.027 4.527 0.001 0.000 0.328 167 F C -0.095 175.783 175.800 0.130 0.000 1.148 167 F CA -0.603 57.445 58.000 0.080 0.000 0.940 167 F CB 1.485 40.383 39.000 -0.170 0.000 1.194 167 F HN 0.228 nan 8.300 nan 0.000 0.438 168 R N 3.903 124.573 120.500 0.283 0.000 2.445 168 R HA 0.666 5.006 4.340 0.001 0.000 0.308 168 R C -1.396 175.023 176.300 0.200 0.000 0.961 168 R CA -0.850 55.298 56.100 0.079 0.000 0.862 168 R CB 1.688 32.003 30.300 0.026 0.000 1.144 168 R HN 0.696 nan 8.270 nan 0.000 0.447 169 Y N -0.902 119.379 120.300 -0.031 0.000 2.853 169 Y HA 0.451 5.001 4.550 0.001 0.000 0.326 169 Y C -0.649 175.174 175.900 -0.127 0.000 1.384 169 Y CA -1.243 56.831 58.100 -0.042 0.000 1.077 169 Y CB 0.589 39.108 38.460 0.098 0.000 1.395 169 Y HN 0.308 nan 8.280 nan 0.000 0.451 170 F N -0.030 120.091 119.950 0.284 0.000 2.536 170 F HA 0.403 4.930 4.527 0.000 0.000 0.278 170 F C 0.057 175.955 175.800 0.163 0.000 0.945 170 F CA -0.093 57.995 58.000 0.147 0.000 1.244 170 F CB 0.638 39.688 39.000 0.083 0.000 1.118 170 F HN 0.485 nan 8.300 nan 0.000 0.725 171 N N -0.260 118.678 118.700 0.396 0.000 2.336 171 N HA 0.483 5.223 4.740 0.001 0.000 0.290 171 N C -1.766 173.888 175.510 0.241 0.000 1.058 171 N CA -0.384 52.791 53.050 0.209 0.000 0.865 171 N CB 3.257 41.658 38.487 -0.144 0.000 1.581 171 N HN -0.287 nan 8.380 nan 0.000 0.480 172 V N 1.342 121.381 119.914 0.209 0.000 2.513 172 V HA 0.911 5.032 4.120 0.001 0.000 0.299 172 V C -0.304 175.928 176.094 0.230 0.000 1.035 172 V CA -0.420 61.963 62.300 0.138 0.000 0.889 172 V CB 1.284 33.094 31.823 -0.021 0.000 0.988 172 V HN 0.821 nan 8.190 nan 0.000 0.440 173 A N 2.703 125.627 122.820 0.174 0.000 2.594 173 A HA 1.040 5.361 4.320 0.001 0.000 0.291 173 A C 0.033 177.579 177.584 -0.063 0.000 1.105 173 A CA -0.054 52.089 52.037 0.177 0.000 0.694 173 A CB 1.691 20.814 19.000 0.205 0.000 1.291 173 A HN 2.284 nan 8.150 nan 0.000 0.410 174 G N -1.221 107.535 108.800 -0.073 0.000 2.582 174 G HA2 0.612 4.572 3.960 0.001 0.000 0.222 174 G HA3 0.612 4.572 3.960 0.001 0.000 0.222 174 G C -0.165 174.621 174.900 -0.191 0.000 1.311 174 G CA 0.241 45.159 45.100 -0.304 0.000 0.915 174 G HN 2.754 nan 8.290 nan 0.000 0.528 175 A N -1.925 120.784 122.820 -0.186 0.000 2.581 175 A HA 0.951 5.271 4.320 0.001 0.000 0.290 175 A C 0.244 177.883 177.584 0.091 0.000 1.119 175 A CA 0.913 52.949 52.037 -0.001 0.000 0.670 175 A CB 0.940 19.927 19.000 -0.022 0.000 1.280 175 A HN 2.420 nan 8.150 nan 0.000 0.425 176 T N 1.293 115.979 114.554 0.220 0.000 2.905 176 T HA 0.240 4.591 4.350 0.001 0.000 0.299 176 T C -1.420 173.246 174.700 -0.056 0.000 1.024 176 T CA -0.185 61.947 62.100 0.053 0.000 1.151 176 T CB 0.133 69.013 68.868 0.020 0.000 0.987 176 T HN 0.310 nan 8.240 nan 0.000 0.535 177 P HA -0.169 nan 4.420 nan 0.000 0.219 177 P C 0.925 178.224 177.300 -0.001 0.000 1.149 177 P CA 1.275 64.250 63.100 -0.208 0.000 0.835 177 P CB 0.000 31.570 31.700 -0.218 0.000 0.778 178 N N -1.926 116.772 118.700 -0.004 0.000 2.280 178 N HA 0.092 4.833 4.740 0.001 0.000 0.192 178 N C 1.030 176.566 175.510 0.045 0.000 1.109 178 N CA 0.583 53.644 53.050 0.018 0.000 0.855 178 N CB -1.246 37.242 38.487 0.001 0.000 0.974 178 N HN 0.028 nan 8.380 nan 0.000 0.482 179 G N 0.873 109.718 108.800 0.075 0.000 2.416 179 G HA2 -0.298 3.662 3.960 0.001 0.000 0.301 179 G HA3 -0.298 3.662 3.960 0.001 0.000 0.301 179 G C 0.521 175.549 174.900 0.213 0.000 0.985 179 G CA 0.742 45.943 45.100 0.167 0.000 0.934 179 G HN 0.514 nan 8.290 nan 0.000 0.513 180 I N -0.364 120.272 120.570 0.111 0.000 3.419 180 I HA 0.273 4.444 4.170 0.001 0.000 0.286 180 I C 1.379 177.588 176.117 0.154 0.000 1.268 180 I CA 0.605 61.978 61.300 0.122 0.000 1.414 180 I CB 0.001 38.025 38.000 0.041 0.000 1.074 180 I HN 0.521 nan 8.210 nan 0.000 0.457 181 I N -3.250 117.315 120.570 -0.009 0.000 3.191 181 I HA 0.909 5.080 4.170 0.001 0.000 0.313 181 I C -0.182 175.422 176.117 -0.855 0.000 1.193 181 I CA -0.738 60.398 61.300 -0.273 0.000 0.968 181 I CB 1.858 39.657 38.000 -0.334 0.000 1.262 181 I HN -0.130 nan 8.210 nan 0.000 0.456 182 G N 1.394 109.340 108.800 -1.424 0.000 2.321 182 G HA2 0.229 4.190 3.960 0.001 0.000 0.296 182 G HA3 0.229 4.190 3.960 0.001 0.000 0.296 182 G C -2.034 172.083 174.900 -1.305 0.000 1.287 182 G CA -0.805 43.276 45.100 -1.698 0.000 0.846 182 G HN 0.935 nan 8.290 nan 0.000 0.508 183 E N 0.249 119.766 120.200 -1.138 0.000 2.217 183 E HA 0.382 4.733 4.350 0.001 0.000 0.279 183 E C -1.210 175.210 176.600 -0.299 0.000 1.068 183 E CA -0.192 55.660 56.400 -0.914 0.000 0.882 183 E CB 0.775 29.774 29.700 -1.169 0.000 1.039 183 E HN 0.330 nan 8.360 nan 0.000 0.418 184 D N 4.422 124.706 120.400 -0.195 0.000 2.378 184 D HA 0.186 4.827 4.640 0.001 0.000 0.265 184 D C -1.550 174.905 176.300 0.258 0.000 1.229 184 D CA -0.378 53.678 54.000 0.094 0.000 0.914 184 D CB 0.101 40.915 40.800 0.023 0.000 1.140 184 D HN 0.526 nan 8.370 nan 0.000 0.516 185 H N 1.759 120.972 119.070 0.238 0.000 2.457 185 H HA 0.584 5.140 4.556 0.001 0.000 0.335 185 H C 0.047 175.473 175.328 0.163 0.000 1.115 185 H CA -0.830 55.341 56.048 0.206 0.000 1.219 185 H CB 1.475 31.341 29.762 0.173 0.000 1.471 185 H HN -0.039 nan 8.280 nan 0.000 0.491 186 R N 3.502 124.171 120.500 0.282 0.000 2.467 186 R HA 0.245 4.586 4.340 0.001 0.000 0.299 186 R C -2.347 174.024 176.300 0.119 0.000 1.120 186 R CA -1.758 54.451 56.100 0.181 0.000 0.940 186 R CB 1.186 31.602 30.300 0.193 0.000 1.161 186 R HN 0.546 nan 8.270 nan 0.000 0.506 187 P HA 0.188 nan 4.420 nan 0.000 0.276 187 P C -0.610 176.751 177.300 0.101 0.000 1.252 187 P CA -0.631 62.519 63.100 0.084 0.000 0.802 187 P CB 0.914 32.644 31.700 0.051 0.000 1.035 188 E N -0.203 120.063 120.200 0.110 0.000 2.366 188 E HA 0.266 4.617 4.350 0.001 0.000 0.266 188 E C 0.386 177.009 176.600 0.039 0.000 1.051 188 E CA 0.165 56.644 56.400 0.130 0.000 0.884 188 E CB 0.469 30.245 29.700 0.126 0.000 1.006 188 E HN 0.581 nan 8.360 nan 0.000 0.417 189 T N -0.881 113.649 114.554 -0.040 0.000 3.092 189 T HA 0.173 4.524 4.350 0.001 0.000 0.273 189 T C -0.062 174.556 174.700 -0.138 0.000 0.898 189 T CA -0.229 61.793 62.100 -0.131 0.000 0.868 189 T CB -0.532 68.191 68.868 -0.242 0.000 1.228 189 T HN 0.448 nan 8.240 nan 0.000 0.555 190 H N 1.056 120.218 119.070 0.153 0.000 2.629 190 H HA 0.487 5.044 4.556 0.001 0.000 0.357 190 H C 1.192 176.625 175.328 0.174 0.000 1.121 190 H CA -0.714 55.448 56.048 0.190 0.000 1.406 190 H CB 1.515 31.421 29.762 0.239 0.000 1.456 190 H HN -0.030 nan 8.280 nan 0.000 0.579 191 L N 2.635 124.069 121.223 0.350 0.000 2.056 191 L HA -0.064 4.276 4.340 0.001 0.000 0.207 191 L C 1.713 178.654 176.870 0.119 0.000 1.078 191 L CA 1.416 56.393 54.840 0.229 0.000 0.749 191 L CB -0.558 41.668 42.059 0.279 0.000 0.901 191 L HN 0.761 nan 8.230 nan 0.000 0.433 192 I N 0.534 121.176 120.570 0.120 0.000 2.076 192 I HA -0.229 3.942 4.170 0.001 0.000 0.237 192 I C -0.379 175.733 176.117 -0.009 0.000 1.059 192 I CA 1.943 63.251 61.300 0.013 0.000 1.317 192 I CB -1.375 36.629 38.000 0.006 0.000 1.037 192 I HN 0.265 nan 8.210 nan 0.000 0.398 193 P HA -0.157 nan 4.420 nan 0.000 0.219 193 P C 1.923 179.132 177.300 -0.151 0.000 1.146 193 P CA 1.561 64.577 63.100 -0.140 0.000 0.808 193 P CB -0.087 31.600 31.700 -0.021 0.000 0.779 194 L N -0.778 120.424 121.223 -0.036 0.000 2.027 194 L HA -0.126 4.214 4.340 0.001 0.000 0.206 194 L C 2.665 179.493 176.870 -0.069 0.000 1.074 194 L CA 1.315 56.136 54.840 -0.032 0.000 0.745 194 L CB -1.145 40.928 42.059 0.024 0.000 0.898 194 L HN -0.162 nan 8.230 nan 0.000 0.433 195 V N 0.211 120.081 119.914 -0.073 0.000 2.332 195 V HA -0.294 3.826 4.120 0.001 0.000 0.248 195 V C 2.361 178.355 176.094 -0.167 0.000 1.055 195 V CA 1.633 63.866 62.300 -0.111 0.000 1.038 195 V CB -0.474 31.279 31.823 -0.117 0.000 0.651 195 V HN 0.368 nan 8.190 nan 0.000 0.450 196 L N -0.685 120.428 121.223 -0.183 0.000 2.201 196 L HA -0.184 4.157 4.340 0.001 0.000 0.212 196 L C 2.610 179.382 176.870 -0.164 0.000 1.105 196 L CA 1.243 55.959 54.840 -0.207 0.000 0.775 196 L CB -0.537 41.438 42.059 -0.140 0.000 0.913 196 L HN 0.378 nan 8.230 nan 0.000 0.440 197 Q N -0.606 119.095 119.800 -0.165 0.000 2.167 197 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 197 Q C 2.391 178.338 176.000 -0.089 0.000 0.970 197 Q CA 1.173 56.910 55.803 -0.111 0.000 0.855 197 Q CB -0.049 28.637 28.738 -0.088 0.000 0.911 197 Q HN 0.339 nan 8.270 nan 0.000 0.438 198 V N 0.831 120.683 119.914 -0.104 0.000 2.332 198 V HA -0.320 3.801 4.120 0.001 0.000 0.248 198 V C 2.171 178.193 176.094 -0.121 0.000 1.055 198 V CA 1.993 64.237 62.300 -0.094 0.000 1.038 198 V CB -0.807 30.958 31.823 -0.096 0.000 0.651 198 V HN 0.421 nan 8.190 nan 0.000 0.450 199 A N -0.530 122.153 122.820 -0.227 0.000 2.014 199 A HA 0.024 4.345 4.320 0.001 0.000 0.218 199 A C 1.855 179.250 177.584 -0.315 0.000 1.163 199 A CA 1.043 52.803 52.037 -0.463 0.000 0.652 199 A CB -0.369 18.150 19.000 -0.801 0.000 0.808 199 A HN 0.559 nan 8.150 nan 0.000 0.449 200 L N -0.404 120.780 121.223 -0.064 0.000 2.645 200 L HA 0.272 4.612 4.340 0.001 0.000 0.234 200 L C 1.353 178.230 176.870 0.010 0.000 1.165 200 L CA 0.313 55.169 54.840 0.026 0.000 0.944 200 L CB -0.539 41.540 42.059 0.033 0.000 1.149 200 L HN 0.437 nan 8.230 nan 0.000 0.446 201 G N 0.575 109.377 108.800 0.002 0.000 2.356 201 G HA2 -0.327 3.634 3.960 0.001 0.000 0.296 201 G HA3 -0.327 3.634 3.960 0.001 0.000 0.296 201 G C 0.663 175.561 174.900 -0.004 0.000 1.022 201 G CA 0.680 45.787 45.100 0.012 0.000 0.961 201 G HN 0.524 nan 8.290 nan 0.000 0.510 202 Q N -1.338 118.451 119.800 -0.019 0.000 2.349 202 Q HA 0.167 4.507 4.340 0.001 0.000 0.209 202 Q C 1.793 177.783 176.000 -0.017 0.000 0.920 202 Q CA 0.609 56.401 55.803 -0.019 0.000 0.901 202 Q CB 0.390 29.112 28.738 -0.028 0.000 1.021 202 Q HN 0.699 nan 8.270 nan 0.000 0.519 203 R N -0.729 119.756 120.500 -0.024 0.000 2.902 203 R HA 0.273 4.614 4.340 0.001 0.000 0.258 203 R C 0.200 176.488 176.300 -0.021 0.000 1.071 203 R CA -0.498 55.590 56.100 -0.020 0.000 1.024 203 R CB 0.861 31.147 30.300 -0.024 0.000 1.184 203 R HN -0.105 nan 8.270 nan 0.000 0.492 204 E N 0.823 121.013 120.200 -0.018 0.000 2.086 204 E HA -0.029 4.321 4.350 0.001 0.000 0.190 204 E C -0.332 176.251 176.600 -0.028 0.000 0.975 204 E CA 1.305 57.694 56.400 -0.018 0.000 0.813 204 E CB 0.439 30.130 29.700 -0.015 0.000 0.768 204 E HN 0.390 nan 8.360 nan 0.000 0.457 205 K N -0.943 119.436 120.400 -0.035 0.000 2.533 205 K HA 0.403 4.723 4.320 0.001 0.000 0.272 205 K C -1.197 175.369 176.600 -0.056 0.000 0.985 205 K CA -0.982 55.276 56.287 -0.048 0.000 0.876 205 K CB 1.370 33.841 32.500 -0.050 0.000 1.452 205 K HN -0.071 nan 8.250 nan 0.000 0.439 206 I N 1.252 121.779 120.570 -0.072 0.000 2.412 206 I HA 0.319 4.490 4.170 0.001 0.000 0.296 206 I C -0.878 175.161 176.117 -0.130 0.000 0.987 206 I CA -1.149 60.102 61.300 -0.081 0.000 1.180 206 I CB 1.508 39.463 38.000 -0.075 0.000 1.340 206 I HN 0.588 nan 8.210 nan 0.000 0.455 207 M N 8.092 127.584 119.600 -0.180 0.000 2.209 207 M HA 0.402 4.882 4.480 0.001 0.000 0.355 207 M C -0.810 175.203 176.300 -0.477 0.000 1.171 207 M CA -0.178 54.885 55.300 -0.394 0.000 1.069 207 M CB 0.983 33.257 32.600 -0.543 0.000 1.622 207 M HN 0.486 nan 8.290 nan 0.000 0.459 208 M N 3.247 122.571 119.600 -0.461 0.000 2.227 208 M HA 0.409 4.889 4.480 0.001 0.000 0.335 208 M C -0.969 175.110 176.300 -0.368 0.000 1.053 208 M CA -0.068 55.055 55.300 -0.295 0.000 0.973 208 M CB 1.231 33.755 32.600 -0.127 0.000 1.623 208 M HN 0.398 nan 8.290 nan 0.000 0.434 209 F N 2.477 122.455 119.950 0.046 0.000 2.467 209 F HA 0.575 5.103 4.527 0.001 0.000 0.349 209 F C 0.952 176.759 175.800 0.011 0.000 1.182 209 F CA -0.249 57.773 58.000 0.037 0.000 1.279 209 F CB 0.389 39.426 39.000 0.061 0.000 1.626 209 F HN 0.779 nan 8.300 nan 0.000 0.596 210 G N 1.969 110.797 108.800 0.046 0.000 2.770 210 G HA2 0.009 3.969 3.960 0.001 0.000 0.686 210 G HA3 0.009 3.969 3.960 0.001 0.000 0.686 210 G C -0.635 174.178 174.900 -0.144 0.000 1.180 210 G CA -0.478 44.550 45.100 -0.120 0.000 0.767 210 G HN 0.540 nan 8.290 nan 0.000 0.646 211 D N -0.780 119.513 120.400 -0.178 0.000 2.539 211 D HA 0.131 4.771 4.640 0.001 0.000 0.232 211 D C 0.909 177.138 176.300 -0.119 0.000 1.256 211 D CA 0.816 54.752 54.000 -0.106 0.000 0.810 211 D CB 0.284 41.050 40.800 -0.058 0.000 1.090 211 D HN 0.481 nan 8.370 nan 0.000 0.519 212 D N -0.240 120.019 120.400 -0.235 0.000 2.368 212 D HA -0.019 4.621 4.640 0.001 0.000 0.218 212 D C 0.070 176.318 176.300 -0.087 0.000 1.112 212 D CA -0.483 53.427 54.000 -0.150 0.000 0.834 212 D CB -0.390 40.329 40.800 -0.135 0.000 0.953 212 D HN 0.257 nan 8.370 nan 0.000 0.505 213 Y N 0.799 121.115 120.300 0.027 0.000 2.330 213 Y HA 0.070 4.620 4.550 0.001 0.000 0.341 213 Y C 1.403 177.315 175.900 0.020 0.000 1.278 213 Y CA -0.777 57.338 58.100 0.025 0.000 1.453 213 Y CB 0.428 38.906 38.460 0.029 0.000 1.342 213 Y HN -0.204 nan 8.280 nan 0.000 0.590 214 N N 2.123 120.954 118.700 0.217 0.000 2.819 214 N HA 0.034 4.774 4.740 0.001 0.000 0.284 214 N C -1.148 174.414 175.510 0.086 0.000 1.196 214 N CA 0.052 53.168 53.050 0.111 0.000 1.114 214 N CB -0.457 38.075 38.487 0.076 0.000 1.437 214 N HN 0.718 nan 8.380 nan 0.000 0.518 215 T N -1.693 112.917 114.554 0.094 0.000 2.883 215 T HA 0.458 4.809 4.350 0.001 0.000 0.301 215 T C -2.370 172.366 174.700 0.060 0.000 1.158 215 T CA -1.285 60.860 62.100 0.075 0.000 1.007 215 T CB 2.011 70.941 68.868 0.105 0.000 1.186 215 T HN 0.008 nan 8.240 nan 0.000 0.499 216 P HA 0.201 nan 4.420 nan 0.000 0.258 216 P C -0.044 177.282 177.300 0.044 0.000 1.403 216 P CA 0.373 63.497 63.100 0.040 0.000 0.826 216 P CB -0.085 31.635 31.700 0.032 0.000 1.414 217 D N -2.865 117.567 120.400 0.054 0.000 1.863 217 D HA 0.037 4.677 4.640 0.001 0.000 0.459 217 D C 1.239 177.570 176.300 0.052 0.000 0.993 217 D CA 1.001 55.031 54.000 0.049 0.000 0.982 217 D CB -0.062 40.769 40.800 0.051 0.000 1.764 217 D HN 0.179 nan 8.370 nan 0.000 0.538 218 G N 0.581 109.428 108.800 0.078 0.000 2.905 218 G HA2 -0.134 3.826 3.960 0.001 0.000 0.196 218 G HA3 -0.134 3.826 3.960 0.001 0.000 0.196 218 G C 0.584 175.563 174.900 0.131 0.000 1.044 218 G CA 0.440 45.587 45.100 0.079 0.000 0.778 218 G HN 0.786 nan 8.290 nan 0.000 0.474 219 T N -0.489 114.146 114.554 0.135 0.000 2.754 219 T HA 0.510 4.861 4.350 0.001 0.000 0.286 219 T C 0.869 175.726 174.700 0.262 0.000 0.997 219 T CA 0.150 62.364 62.100 0.190 0.000 0.982 219 T CB 1.187 70.130 68.868 0.124 0.000 1.027 219 T HN 0.709 nan 8.240 nan 0.000 0.529 220 C N 1.639 121.104 119.300 0.275 0.000 2.644 220 C HA 0.409 4.869 4.460 0.001 0.000 0.417 220 C C 0.672 175.733 174.990 0.118 0.000 1.304 220 C CA -0.988 58.126 59.018 0.159 0.000 2.035 220 C CB -1.125 26.703 27.740 0.147 0.000 2.673 220 C HN 0.635 nan 8.230 nan 0.000 0.602 221 I N 4.399 124.995 120.570 0.043 0.000 2.312 221 I HA 0.405 4.576 4.170 0.001 0.000 0.290 221 I C 0.398 176.524 176.117 0.015 0.000 1.008 221 I CA 0.079 61.414 61.300 0.059 0.000 1.226 221 I CB 0.324 38.329 38.000 0.008 0.000 1.371 221 I HN 0.646 nan 8.210 nan 0.000 0.468 222 R N 3.271 123.844 120.500 0.121 0.000 3.006 222 R HA 0.489 4.830 4.340 0.001 0.000 0.235 222 R C -0.793 175.519 176.300 0.020 0.000 1.362 222 R CA -0.916 55.155 56.100 -0.048 0.000 1.067 222 R CB 0.974 31.189 30.300 -0.142 0.000 1.396 222 R HN 0.425 nan 8.270 nan 0.000 0.504 223 D N 0.571 120.860 120.400 -0.186 0.000 2.462 223 D HA 0.256 4.896 4.640 0.001 0.000 0.245 223 D C -1.313 174.999 176.300 0.020 0.000 1.122 223 D CA -0.297 53.743 54.000 0.067 0.000 0.864 223 D CB 0.166 41.084 40.800 0.195 0.000 1.098 223 D HN 0.228 nan 8.370 nan 0.000 0.541 224 Y N 3.050 123.564 120.300 0.355 0.000 2.335 224 Y HA 0.518 5.068 4.550 0.001 0.000 0.338 224 Y C 0.265 176.355 175.900 0.317 0.000 0.977 224 Y CA -0.836 57.454 58.100 0.316 0.000 1.114 224 Y CB 1.520 40.145 38.460 0.273 0.000 1.182 224 Y HN 0.196 nan 8.280 nan 0.000 0.463 225 I N 3.105 123.895 120.570 0.367 0.000 2.509 225 I HA 0.201 4.371 4.170 0.001 0.000 0.293 225 I C -0.293 175.971 176.117 0.246 0.000 1.020 225 I CA -1.059 60.435 61.300 0.323 0.000 1.088 225 I CB 1.386 39.547 38.000 0.269 0.000 1.267 225 I HN 0.589 nan 8.210 nan 0.000 0.430 226 H N 5.381 124.560 119.070 0.183 0.000 3.004 226 H HA 0.019 4.575 4.556 0.001 0.000 0.316 226 H C 0.918 176.220 175.328 -0.043 0.000 1.014 226 H CA 0.673 56.770 56.048 0.081 0.000 1.454 226 H CB 1.675 31.523 29.762 0.144 0.000 1.472 226 H HN 0.569 nan 8.280 nan 0.000 0.571 227 V N 5.765 125.635 119.914 -0.074 0.000 2.278 227 V HA -0.283 3.838 4.120 0.001 0.000 0.251 227 V C 1.973 177.971 176.094 -0.160 0.000 1.062 227 V CA 2.430 64.520 62.300 -0.350 0.000 1.038 227 V CB -0.073 31.175 31.823 -0.958 0.000 0.646 227 V HN 0.777 nan 8.190 nan 0.000 0.447 228 E N -0.654 119.619 120.200 0.120 0.000 2.077 228 E HA -0.215 4.136 4.350 0.001 0.000 0.193 228 E C 2.012 178.637 176.600 0.041 0.000 0.989 228 E CA 1.560 57.962 56.400 0.002 0.000 0.800 228 E CB -0.455 29.206 29.700 -0.064 0.000 0.746 228 E HN 0.684 nan 8.360 nan 0.000 0.452 229 D N 0.989 121.471 120.400 0.137 0.000 2.084 229 D HA -0.139 4.501 4.640 0.001 0.000 0.194 229 D C 2.171 178.701 176.300 0.383 0.000 0.990 229 D CA 0.543 54.701 54.000 0.264 0.000 0.826 229 D CB -0.347 40.630 40.800 0.295 0.000 0.971 229 D HN 0.057 nan 8.370 nan 0.000 0.453 230 L N 0.697 122.015 121.223 0.159 0.000 2.013 230 L HA -0.194 4.146 4.340 0.001 0.000 0.212 230 L C 2.348 179.087 176.870 -0.219 0.000 1.073 230 L CA 1.360 56.138 54.840 -0.103 0.000 0.753 230 L CB -0.322 41.520 42.059 -0.362 0.000 0.890 230 L HN -0.113 nan 8.230 nan 0.000 0.432 231 V N -0.247 119.530 119.914 -0.228 0.000 2.427 231 V HA -0.269 3.851 4.120 0.001 0.000 0.248 231 V C 2.749 178.847 176.094 0.007 0.000 1.051 231 V CA 1.446 63.619 62.300 -0.212 0.000 1.048 231 V CB -1.149 30.555 31.823 -0.199 0.000 0.666 231 V HN 0.625 nan 8.190 nan 0.000 0.456 232 A N 0.226 123.107 122.820 0.102 0.000 1.917 232 A HA -0.220 4.100 4.320 0.001 0.000 0.219 232 A C 2.464 180.195 177.584 0.244 0.000 1.182 232 A CA 2.328 54.493 52.037 0.214 0.000 0.633 232 A CB -0.848 18.315 19.000 0.270 0.000 0.819 232 A HN 0.587 nan 8.150 nan 0.000 0.448 233 A N -0.739 122.112 122.820 0.052 0.000 1.865 233 A HA -0.219 4.101 4.320 0.001 0.000 0.217 233 A C 2.004 179.331 177.584 -0.429 0.000 1.191 233 A CA 2.171 53.930 52.037 -0.464 0.000 0.623 233 A CB -0.976 17.339 19.000 -1.141 0.000 0.826 233 A HN 0.654 nan 8.150 nan 0.000 0.444 234 H N -2.068 116.587 119.070 -0.691 0.000 2.321 234 H HA -0.060 4.497 4.556 0.001 0.000 0.300 234 H C 1.729 177.009 175.328 -0.079 0.000 1.087 234 H CA 1.630 57.317 56.048 -0.601 0.000 1.319 234 H CB -0.566 29.002 29.762 -0.323 0.000 1.379 234 H HN 0.560 nan 8.280 nan 0.000 0.501 235 F N 0.850 120.822 119.950 0.037 0.000 2.095 235 F HA -0.200 4.328 4.527 0.001 0.000 0.298 235 F C 1.974 177.806 175.800 0.055 0.000 1.104 235 F CA 1.186 59.219 58.000 0.056 0.000 1.232 235 F CB -0.424 38.604 39.000 0.048 0.000 0.987 235 F HN 0.036 nan 8.300 nan 0.000 0.475 236 L N -0.189 121.141 121.223 0.178 0.000 2.042 236 L HA -0.179 4.162 4.340 0.001 0.000 0.210 236 L C 2.850 179.727 176.870 0.012 0.000 1.076 236 L CA 1.392 56.287 54.840 0.091 0.000 0.749 236 L CB -1.646 40.494 42.059 0.136 0.000 0.893 236 L HN 0.329 nan 8.230 nan 0.000 0.432 237 G N 0.215 109.057 108.800 0.069 0.000 2.476 237 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 237 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 237 G C 1.550 176.487 174.900 0.061 0.000 1.164 237 G CA 1.039 46.222 45.100 0.138 0.000 0.768 237 G HN 0.205 nan 8.290 nan 0.000 0.560 238 L N 0.668 121.883 121.223 -0.012 0.000 1.955 238 L HA 0.007 4.347 4.340 0.001 0.000 0.213 238 L C 2.750 179.520 176.870 -0.166 0.000 1.072 238 L CA 2.400 57.181 54.840 -0.097 0.000 0.755 238 L CB -0.821 41.125 42.059 -0.190 0.000 0.888 238 L HN 0.181 nan 8.230 nan 0.000 0.432 239 K N -0.700 119.511 120.400 -0.316 0.000 2.107 239 K HA -0.304 4.017 4.320 0.001 0.000 0.211 239 K C 1.913 178.454 176.600 -0.098 0.000 1.049 239 K CA 2.179 58.320 56.287 -0.243 0.000 0.927 239 K CB -0.366 31.997 32.500 -0.228 0.000 0.714 239 K HN 0.561 nan 8.250 nan 0.000 0.452 240 D N 0.200 120.566 120.400 -0.057 0.000 2.097 240 D HA -0.127 4.513 4.640 0.001 0.000 0.195 240 D C 1.841 178.137 176.300 -0.008 0.000 0.989 240 D CA 0.950 54.942 54.000 -0.013 0.000 0.827 240 D CB 0.065 40.873 40.800 0.013 0.000 0.966 240 D HN 0.083 nan 8.370 nan 0.000 0.456 241 L N 0.002 121.224 121.223 -0.002 0.000 2.012 241 L HA -0.236 4.105 4.340 0.001 0.000 0.210 241 L C 2.652 179.520 176.870 -0.005 0.000 1.073 241 L CA 1.410 56.253 54.840 0.004 0.000 0.748 241 L CB -0.597 41.480 42.059 0.029 0.000 0.891 241 L HN 0.222 nan 8.230 nan 0.000 0.431 242 Q N -0.141 119.647 119.800 -0.020 0.000 2.084 242 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 242 Q C 1.106 177.098 176.000 -0.013 0.000 0.978 242 Q CA 1.439 57.231 55.803 -0.019 0.000 0.844 242 Q CB -0.251 28.464 28.738 -0.038 0.000 0.898 242 Q HN 0.455 nan 8.270 nan 0.000 0.426 243 N N -0.709 117.981 118.700 -0.017 0.000 2.362 243 N HA 0.126 4.867 4.740 0.001 0.000 0.211 243 N C 0.370 175.878 175.510 -0.004 0.000 1.170 243 N CA 0.828 53.873 53.050 -0.008 0.000 0.828 243 N CB 1.013 39.496 38.487 -0.006 0.000 1.034 243 N HN 0.434 nan 8.380 nan 0.000 0.475 244 G N -1.678 107.119 108.800 -0.006 0.000 2.253 244 G HA2 -0.179 3.781 3.960 0.001 0.000 0.209 244 G HA3 -0.179 3.781 3.960 0.001 0.000 0.209 244 G C 0.544 175.437 174.900 -0.013 0.000 0.997 244 G CA -0.333 44.762 45.100 -0.008 0.000 0.640 244 G HN 0.594 nan 8.290 nan 0.000 0.496 245 G N 0.313 109.107 108.800 -0.010 0.000 2.614 245 G HA2 0.448 4.408 3.960 0.001 0.000 0.239 245 G HA3 0.448 4.408 3.960 0.001 0.000 0.239 245 G C 0.120 174.996 174.900 -0.039 0.000 1.240 245 G CA 0.043 45.135 45.100 -0.013 0.000 0.842 245 G HN 0.282 nan 8.290 nan 0.000 0.584 246 E N 0.340 120.505 120.200 -0.057 0.000 2.349 246 E HA 0.207 4.558 4.350 0.001 0.000 0.262 246 E C 0.586 177.081 176.600 -0.174 0.000 1.088 246 E CA -0.349 55.986 56.400 -0.108 0.000 0.899 246 E CB 1.015 30.655 29.700 -0.099 0.000 1.044 246 E HN 0.323 nan 8.360 nan 0.000 0.420 247 S N 1.508 117.020 115.700 -0.313 0.000 2.561 247 S HA 0.050 4.521 4.470 0.001 0.000 0.294 247 S C 0.083 174.408 174.600 -0.458 0.000 1.294 247 S CA 0.421 58.251 58.200 -0.615 0.000 1.055 247 S CB 0.259 62.757 63.200 -1.170 0.000 0.819 247 S HN 0.408 nan 8.310 nan 0.000 0.503 248 D N -0.086 120.070 120.400 -0.406 0.000 2.692 248 D HA 0.547 5.187 4.640 0.001 0.000 0.303 248 D C -1.422 174.723 176.300 -0.258 0.000 1.278 248 D CA -0.643 53.163 54.000 -0.323 0.000 0.852 248 D CB 1.371 41.877 40.800 -0.489 0.000 1.375 248 D HN 0.377 nan 8.370 nan 0.000 0.453 249 F N -0.284 119.282 119.950 -0.639 0.000 2.577 249 F HA 0.804 5.331 4.527 0.000 0.000 0.318 249 F C -1.557 173.752 175.800 -0.818 0.000 1.065 249 F CA -0.800 56.872 58.000 -0.546 0.000 0.929 249 F CB 1.415 40.279 39.000 -0.226 0.000 1.237 249 F HN 0.151 nan 8.300 nan 0.000 0.468 250 Y N 0.524 120.558 120.300 -0.443 0.000 2.504 250 Y HA 0.381 4.931 4.550 0.001 0.000 0.344 250 Y C -0.586 175.216 175.900 -0.162 0.000 1.023 250 Y CA -1.322 56.528 58.100 -0.416 0.000 1.020 250 Y CB 1.545 39.745 38.460 -0.434 0.000 1.282 250 Y HN 0.572 nan 8.280 nan 0.000 0.454 251 N N 1.950 120.699 118.700 0.082 0.000 2.513 251 N HA 0.565 5.305 4.740 0.001 0.000 0.274 251 N C -1.187 174.411 175.510 0.146 0.000 1.189 251 N CA -0.233 52.909 53.050 0.153 0.000 0.975 251 N CB 0.756 39.320 38.487 0.129 0.000 1.157 251 N HN 0.536 nan 8.380 nan 0.000 0.465 252 L N -0.115 121.213 121.223 0.176 0.000 2.381 252 L HA 0.825 5.166 4.340 0.001 0.000 0.268 252 L C 0.598 177.628 176.870 0.266 0.000 0.997 252 L CA -0.829 54.065 54.840 0.091 0.000 0.818 252 L CB 2.259 44.230 42.059 -0.147 0.000 1.310 252 L HN 0.550 nan 8.230 nan 0.000 0.416 253 G N 0.362 109.382 108.800 0.366 0.000 2.649 253 G HA2 0.330 4.290 3.960 0.001 0.000 0.290 253 G HA3 0.330 4.290 3.960 0.001 0.000 0.290 253 G C -1.962 173.173 174.900 0.391 0.000 1.426 253 G CA -0.377 44.939 45.100 0.361 0.000 0.794 253 G HN 0.387 nan 8.290 nan 0.000 0.483 254 N N 0.094 118.983 118.700 0.316 0.000 2.776 254 N HA 0.517 5.258 4.740 0.001 0.000 0.245 254 N C 0.841 176.442 175.510 0.150 0.000 1.121 254 N CA 0.917 54.136 53.050 0.281 0.000 0.852 254 N CB 0.622 39.339 38.487 0.383 0.000 1.142 254 N HN 1.547 nan 8.380 nan 0.000 0.514 255 G N 3.715 112.575 108.800 0.100 0.000 2.574 255 G HA2 -0.393 3.567 3.960 0.001 0.000 0.286 255 G HA3 -0.393 3.567 3.960 0.001 0.000 0.286 255 G C 0.419 175.295 174.900 -0.040 0.000 1.212 255 G CA 0.625 45.731 45.100 0.011 0.000 0.979 255 G HN 0.727 nan 8.290 nan 0.000 0.557 256 N N 1.497 120.115 118.700 -0.137 0.000 2.251 256 N HA 0.505 5.245 4.740 0.001 0.000 0.217 256 N C 0.981 176.354 175.510 -0.228 0.000 1.124 256 N CA 1.436 54.406 53.050 -0.133 0.000 0.843 256 N CB 0.636 39.064 38.487 -0.098 0.000 1.024 256 N HN 2.315 nan 8.380 nan 0.000 0.501 257 G N -0.638 107.934 108.800 -0.380 0.000 2.814 257 G HA2 -0.138 3.822 3.960 0.001 0.000 0.677 257 G HA3 -0.138 3.822 3.960 0.001 0.000 0.677 257 G C -0.973 173.559 174.900 -0.614 0.000 1.429 257 G CA -0.761 44.120 45.100 -0.365 0.000 0.868 257 G HN 0.211 nan 8.290 nan 0.000 0.553 258 F N 0.363 120.434 119.950 0.203 0.000 2.577 258 F HA 0.745 5.272 4.527 0.001 0.000 0.318 258 F C 0.856 176.749 175.800 0.155 0.000 1.065 258 F CA -0.145 57.947 58.000 0.153 0.000 0.929 258 F CB 2.519 41.589 39.000 0.116 0.000 1.237 258 F HN 0.843 nan 8.300 nan 0.000 0.468 259 S N 0.146 116.018 115.700 0.286 0.000 2.608 259 S HA 0.427 4.897 4.470 0.001 0.000 0.291 259 S C 0.637 175.322 174.600 0.141 0.000 1.146 259 S CA -0.769 57.543 58.200 0.188 0.000 1.043 259 S CB 1.562 64.843 63.200 0.135 0.000 1.037 259 S HN 0.448 nan 8.310 nan 0.000 0.520 260 V N 2.431 122.426 119.914 0.135 0.000 2.324 260 V HA -0.204 3.916 4.120 0.001 0.000 0.250 260 V C 2.730 178.845 176.094 0.035 0.000 1.060 260 V CA 2.305 64.658 62.300 0.087 0.000 1.042 260 V CB -1.147 30.741 31.823 0.108 0.000 0.650 260 V HN 1.020 nan 8.190 nan 0.000 0.450 261 K N 0.003 120.431 120.400 0.046 0.000 2.057 261 K HA -0.210 4.111 4.320 0.001 0.000 0.206 261 K C 2.226 178.831 176.600 0.007 0.000 1.050 261 K CA 1.783 58.082 56.287 0.020 0.000 0.935 261 K CB -0.116 32.403 32.500 0.031 0.000 0.715 261 K HN 0.594 nan 8.250 nan 0.000 0.439 262 E N 0.411 120.631 120.200 0.033 0.000 2.058 262 E HA -0.194 4.156 4.350 0.001 0.000 0.194 262 E C 2.086 178.657 176.600 -0.049 0.000 0.997 262 E CA 1.463 57.877 56.400 0.024 0.000 0.801 262 E CB -0.114 29.652 29.700 0.110 0.000 0.746 262 E HN 0.319 nan 8.360 nan 0.000 0.450 263 I N 0.395 120.920 120.570 -0.075 0.000 2.179 263 I HA -0.256 3.915 4.170 0.001 0.000 0.242 263 I C 2.349 178.385 176.117 -0.135 0.000 1.088 263 I CA 0.771 61.976 61.300 -0.158 0.000 1.357 263 I CB -0.187 37.683 38.000 -0.216 0.000 1.051 263 I HN -0.019 nan 8.210 nan 0.000 0.409 264 V N 0.596 120.453 119.914 -0.095 0.000 2.307 264 V HA -0.282 3.839 4.120 0.001 0.000 0.245 264 V C 2.080 178.115 176.094 -0.099 0.000 1.045 264 V CA 1.992 64.234 62.300 -0.097 0.000 1.024 264 V CB -0.661 31.119 31.823 -0.073 0.000 0.651 264 V HN 0.391 nan 8.190 nan 0.000 0.449 265 D N 0.426 120.781 120.400 -0.075 0.000 2.144 265 D HA -0.125 4.516 4.640 0.001 0.000 0.199 265 D C 2.216 178.463 176.300 -0.087 0.000 0.984 265 D CA 1.637 55.596 54.000 -0.069 0.000 0.834 265 D CB -0.286 40.488 40.800 -0.043 0.000 0.955 265 D HN 0.441 nan 8.370 nan 0.000 0.465 266 A N 0.618 123.377 122.820 -0.102 0.000 1.933 266 A HA -0.128 4.192 4.320 0.001 0.000 0.218 266 A C 2.527 180.017 177.584 -0.156 0.000 1.175 266 A CA 1.113 53.076 52.037 -0.123 0.000 0.628 266 A CB -0.649 18.261 19.000 -0.150 0.000 0.814 266 A HN 0.152 nan 8.150 nan 0.000 0.444 267 V N -0.083 119.723 119.914 -0.180 0.000 2.427 267 V HA -0.250 3.871 4.120 0.001 0.000 0.248 267 V C 2.597 178.538 176.094 -0.254 0.000 1.051 267 V CA 2.163 64.316 62.300 -0.246 0.000 1.048 267 V CB -0.826 30.846 31.823 -0.252 0.000 0.666 267 V HN 0.526 nan 8.190 nan 0.000 0.456 268 R N -0.036 120.359 120.500 -0.174 0.000 2.096 268 R HA -0.154 4.186 4.340 0.001 0.000 0.235 268 R C 2.294 178.527 176.300 -0.112 0.000 1.127 268 R CA 1.620 57.642 56.100 -0.131 0.000 0.968 268 R CB -0.255 29.991 30.300 -0.090 0.000 0.861 268 R HN 0.613 nan 8.270 nan 0.000 0.440 269 E N -0.005 120.132 120.200 -0.105 0.000 2.106 269 E HA -0.116 4.235 4.350 0.001 0.000 0.192 269 E C 1.838 178.385 176.600 -0.089 0.000 0.984 269 E CA 1.076 57.428 56.400 -0.080 0.000 0.806 269 E CB 0.162 29.821 29.700 -0.067 0.000 0.750 269 E HN 0.094 nan 8.360 nan 0.000 0.458 270 V N 0.977 120.806 119.914 -0.142 0.000 2.871 270 V HA -0.115 4.005 4.120 0.001 0.000 0.256 270 V C 2.083 178.061 176.094 -0.193 0.000 1.082 270 V CA 1.904 64.116 62.300 -0.145 0.000 1.105 270 V CB -0.148 31.569 31.823 -0.176 0.000 0.713 270 V HN 0.425 nan 8.190 nan 0.000 0.473 271 T N -3.750 110.630 114.554 -0.289 0.000 3.085 271 T HA 0.182 4.533 4.350 0.001 0.000 0.264 271 T C 1.105 175.821 174.700 0.026 0.000 1.019 271 T CA 0.668 62.586 62.100 -0.304 0.000 0.910 271 T CB -0.915 67.500 68.868 -0.756 0.000 1.059 271 T HN 0.694 nan 8.240 nan 0.000 0.542 272 N N 0.429 119.126 118.700 -0.004 0.000 2.666 272 N HA -0.263 4.477 4.740 0.001 0.000 0.249 272 N C -0.040 175.460 175.510 -0.018 0.000 1.063 272 N CA 1.807 54.856 53.050 -0.001 0.000 0.750 272 N CB -2.497 35.999 38.487 0.014 0.000 0.992 272 N HN 0.898 nan 8.380 nan 0.000 0.542 273 H N -1.697 117.304 119.070 -0.115 0.000 2.676 273 H HA 0.529 5.086 4.556 0.001 0.000 0.352 273 H C 1.484 176.745 175.328 -0.112 0.000 1.193 273 H CA 0.107 56.087 56.048 -0.113 0.000 1.243 273 H CB 1.560 31.214 29.762 -0.180 0.000 1.751 273 H HN 0.572 nan 8.280 nan 0.000 0.567 274 E N 0.859 121.082 120.200 0.037 0.000 2.057 274 E HA 0.111 4.461 4.350 0.001 0.000 0.190 274 E C -0.372 176.217 176.600 -0.018 0.000 0.969 274 E CA 0.456 56.849 56.400 -0.012 0.000 0.812 274 E CB 0.415 30.099 29.700 -0.027 0.000 0.777 274 E HN 0.477 nan 8.360 nan 0.000 0.455 275 I N 2.293 122.859 120.570 -0.007 0.000 7.907 275 I HA -0.175 3.996 4.170 0.001 0.000 0.126 275 I C -2.495 173.592 176.117 -0.050 0.000 1.799 275 I CA -0.002 61.268 61.300 -0.049 0.000 2.135 275 I CB -0.919 37.024 38.000 -0.097 0.000 3.645 275 I HN 0.215 nan 8.210 nan 0.000 0.198 276 P HA 0.613 nan 4.420 nan 0.000 0.282 276 P C -0.540 176.726 177.300 -0.056 0.000 1.249 276 P CA -0.334 62.739 63.100 -0.045 0.000 0.806 276 P CB 1.507 33.185 31.700 -0.036 0.000 0.984 277 A N 1.419 124.203 122.820 -0.059 0.000 2.430 277 A HA 0.758 5.078 4.320 0.001 0.000 0.300 277 A C -0.992 176.545 177.584 -0.078 0.000 1.124 277 A CA -0.546 51.447 52.037 -0.073 0.000 0.766 277 A CB 1.287 20.245 19.000 -0.070 0.000 1.328 277 A HN 0.529 nan 8.150 nan 0.000 0.424 278 E N 0.094 120.232 120.200 -0.104 0.000 2.291 278 E HA 0.470 4.820 4.350 0.001 0.000 0.276 278 E C -1.791 174.724 176.600 -0.141 0.000 0.896 278 E CA -0.474 55.862 56.400 -0.108 0.000 0.774 278 E CB 2.123 31.759 29.700 -0.107 0.000 1.227 278 E HN 0.440 nan 8.360 nan 0.000 0.413 279 V N 2.980 122.830 119.914 -0.107 0.000 2.508 279 V HA 0.534 4.654 4.120 0.001 0.000 0.281 279 V C 0.168 176.194 176.094 -0.113 0.000 1.041 279 V CA 0.289 62.523 62.300 -0.110 0.000 1.016 279 V CB 0.877 32.657 31.823 -0.072 0.000 0.984 279 V HN 0.735 nan 8.190 nan 0.000 0.478 280 A N 7.983 130.717 122.820 -0.142 0.000 2.354 280 A HA 0.896 5.216 4.320 0.001 0.000 0.321 280 A C -2.637 174.963 177.584 0.028 0.000 1.125 280 A CA -2.118 49.875 52.037 -0.072 0.000 0.799 280 A CB 1.174 20.080 19.000 -0.157 0.000 1.293 280 A HN 0.635 nan 8.150 nan 0.000 0.452 281 P HA -0.129 nan 4.420 nan 0.000 0.257 281 P C -0.145 177.239 177.300 0.141 0.000 1.144 281 P CA 0.540 63.689 63.100 0.081 0.000 0.761 281 P CB 0.113 31.869 31.700 0.094 0.000 0.734 282 R N 4.058 124.587 120.500 0.048 0.000 2.583 282 R HA -0.040 4.301 4.340 0.001 0.000 0.274 282 R C -0.111 176.243 176.300 0.090 0.000 0.998 282 R CA 0.432 56.562 56.100 0.050 0.000 1.081 282 R CB 0.282 30.515 30.300 -0.111 0.000 0.940 282 R HN 0.385 nan 8.270 nan 0.000 0.413 283 R N 2.509 123.071 120.500 0.103 0.000 2.668 283 R HA 0.454 4.795 4.340 0.001 0.000 0.279 283 R C -0.421 175.913 176.300 0.056 0.000 0.976 283 R CA -0.474 55.646 56.100 0.034 0.000 0.978 283 R CB 1.324 31.576 30.300 -0.079 0.000 1.133 283 R HN 0.717 nan 8.270 nan 0.000 0.484 284 A N 1.306 124.145 122.820 0.032 0.000 2.498 284 A HA 0.497 4.818 4.320 0.001 0.000 0.239 284 A C 0.888 178.486 177.584 0.023 0.000 1.068 284 A CA 0.980 53.038 52.037 0.036 0.000 0.766 284 A CB -0.718 18.295 19.000 0.022 0.000 1.003 284 A HN 0.981 nan 8.150 nan 0.000 0.497 285 G N 1.198 110.017 108.800 0.031 0.000 2.548 285 G HA2 0.179 4.140 3.960 0.001 0.000 0.208 285 G HA3 0.179 4.140 3.960 0.001 0.000 0.208 285 G C -0.603 174.313 174.900 0.027 0.000 1.308 285 G CA 0.006 45.118 45.100 0.021 0.000 0.924 285 G HN 1.842 nan 8.290 nan 0.000 0.540 286 D N 0.089 120.488 120.400 -0.001 0.000 3.763 286 D HA -0.100 4.540 4.640 0.001 0.000 0.232 286 D C -1.687 174.527 176.300 -0.144 0.000 1.108 286 D CA 1.405 55.380 54.000 -0.041 0.000 1.117 286 D CB -0.769 40.060 40.800 0.048 0.000 0.846 286 D HN 0.594 nan 8.370 nan 0.000 0.405 287 P HA 0.298 nan 4.420 nan 0.000 0.282 287 P C 0.740 177.740 177.300 -0.500 0.000 1.287 287 P CA -0.298 62.643 63.100 -0.266 0.000 0.792 287 P CB 0.635 32.252 31.700 -0.139 0.000 1.163 288 A N 0.613 123.179 122.820 -0.423 0.000 1.873 288 A HA -0.138 4.182 4.320 0.001 0.000 0.218 288 A C 1.170 178.597 177.584 -0.261 0.000 1.193 288 A CA 1.457 53.256 52.037 -0.396 0.000 0.629 288 A CB -0.587 18.322 19.000 -0.152 0.000 0.826 288 A HN 0.519 nan 8.150 nan 0.000 0.447 289 R N -1.425 118.966 120.500 -0.182 0.000 2.575 289 R HA 0.641 4.982 4.340 0.001 0.000 0.293 289 R C -1.786 174.419 176.300 -0.158 0.000 0.983 289 R CA -0.342 55.676 56.100 -0.137 0.000 0.887 289 R CB 1.560 31.810 30.300 -0.082 0.000 1.184 289 R HN 0.272 nan 8.270 nan 0.000 0.445 290 L N 3.989 125.075 121.223 -0.229 0.000 2.454 290 L HA 0.457 4.798 4.340 0.001 0.000 0.258 290 L C -1.268 175.352 176.870 -0.416 0.000 1.025 290 L CA -0.711 53.897 54.840 -0.387 0.000 0.901 290 L CB 1.848 43.513 42.059 -0.656 0.000 1.210 290 L HN 0.301 nan 8.230 nan 0.000 0.457 291 V N 1.918 121.807 119.914 -0.043 0.000 2.525 291 V HA 0.638 4.758 4.120 0.001 0.000 0.299 291 V C 0.168 176.437 176.094 0.292 0.000 1.034 291 V CA -0.602 61.776 62.300 0.131 0.000 0.863 291 V CB 1.819 33.667 31.823 0.042 0.000 0.999 291 V HN 0.664 nan 8.190 nan 0.000 0.423 292 A N 3.602 126.673 122.820 0.418 0.000 2.304 292 A HA 0.821 5.141 4.320 0.001 0.000 0.301 292 A C 0.681 178.366 177.584 0.168 0.000 1.132 292 A CA -0.025 52.157 52.037 0.241 0.000 0.819 292 A CB 0.901 19.998 19.000 0.162 0.000 1.094 292 A HN 1.130 nan 8.150 nan 0.000 0.492 293 S N 0.898 116.658 115.700 0.099 0.000 2.633 293 S HA 0.484 4.954 4.470 0.001 0.000 0.257 293 S C 0.639 175.333 174.600 0.157 0.000 1.265 293 S CA 0.437 58.697 58.200 0.100 0.000 0.980 293 S CB 1.112 64.340 63.200 0.047 0.000 1.017 293 S HN 0.846 nan 8.310 nan 0.000 0.577 294 S N -1.131 114.668 115.700 0.165 0.000 2.348 294 S HA 0.105 4.575 4.470 0.001 0.000 0.276 294 S C 1.386 176.115 174.600 0.215 0.000 1.027 294 S CA 0.160 58.513 58.200 0.254 0.000 1.386 294 S CB -0.474 62.933 63.200 0.344 0.000 1.122 294 S HN 0.750 nan 8.310 nan 0.000 0.573 295 Q N 2.445 122.327 119.800 0.137 0.000 2.197 295 Q HA -0.095 4.245 4.340 0.001 0.000 0.207 295 Q C 1.771 177.834 176.000 0.104 0.000 0.984 295 Q CA 1.854 57.720 55.803 0.106 0.000 0.869 295 Q CB -0.024 28.753 28.738 0.065 0.000 0.906 295 Q HN 0.453 nan 8.270 nan 0.000 0.426 296 K N -0.651 119.807 120.400 0.097 0.000 1.967 296 K HA -0.110 4.210 4.320 0.001 0.000 0.212 296 K C 2.010 178.717 176.600 0.178 0.000 1.044 296 K CA 1.136 57.484 56.287 0.102 0.000 0.942 296 K CB -0.425 32.094 32.500 0.032 0.000 0.726 296 K HN 0.248 nan 8.250 nan 0.000 0.440 297 A N 1.615 124.556 122.820 0.202 0.000 1.985 297 A HA -0.301 4.020 4.320 0.001 0.000 0.223 297 A C 1.900 179.590 177.584 0.177 0.000 1.189 297 A CA 2.252 54.328 52.037 0.065 0.000 0.658 297 A CB -0.556 18.436 19.000 -0.015 0.000 0.820 297 A HN 0.415 nan 8.150 nan 0.000 0.464 298 K N -0.971 119.572 120.400 0.238 0.000 2.007 298 K HA -0.081 4.239 4.320 0.001 0.000 0.206 298 K C 2.026 178.701 176.600 0.126 0.000 1.047 298 K CA 1.391 57.802 56.287 0.205 0.000 0.937 298 K CB -0.199 32.401 32.500 0.166 0.000 0.718 298 K HN 0.610 nan 8.250 nan 0.000 0.438 299 E N 0.653 120.916 120.200 0.105 0.000 2.150 299 E HA -0.106 4.244 4.350 0.001 0.000 0.193 299 E C 1.923 178.570 176.600 0.078 0.000 0.985 299 E CA 0.812 57.257 56.400 0.076 0.000 0.814 299 E CB 0.254 29.991 29.700 0.061 0.000 0.752 299 E HN 0.105 nan 8.360 nan 0.000 0.466 300 K N -0.038 120.423 120.400 0.102 0.000 2.242 300 K HA 0.095 4.416 4.320 0.001 0.000 0.200 300 K C 1.746 178.390 176.600 0.074 0.000 1.050 300 K CA 0.547 56.903 56.287 0.115 0.000 0.981 300 K CB 0.541 33.191 32.500 0.250 0.000 0.795 300 K HN 0.143 nan 8.250 nan 0.000 0.477 301 L N -1.557 119.688 121.223 0.037 0.000 2.920 301 L HA 0.258 4.598 4.340 0.001 0.000 0.257 301 L C 1.200 178.124 176.870 0.091 0.000 1.150 301 L CA 0.361 55.216 54.840 0.025 0.000 0.959 301 L CB 0.775 42.788 42.059 -0.076 0.000 1.321 301 L HN 0.268 nan 8.230 nan 0.000 0.555 302 G N -0.369 108.499 108.800 0.113 0.000 2.363 302 G HA2 -0.365 3.596 3.960 0.001 0.000 0.238 302 G HA3 -0.365 3.596 3.960 0.001 0.000 0.238 302 G C 0.146 175.141 174.900 0.158 0.000 1.062 302 G CA 0.053 45.219 45.100 0.110 0.000 0.629 302 G HN 0.282 nan 8.290 nan 0.000 0.514 303 W N 2.937 124.235 121.300 -0.004 0.000 2.426 303 W HA 0.204 4.865 4.660 0.001 0.000 0.352 303 W C -0.007 176.515 176.519 0.004 0.000 0.797 303 W CA 0.933 58.279 57.345 0.002 0.000 0.813 303 W CB 0.074 29.537 29.460 0.005 0.000 0.976 303 W HN 0.342 nan 8.180 nan 0.000 0.567 304 D N 8.867 129.044 120.400 -0.372 0.000 2.404 304 D HA 0.299 4.939 4.640 0.001 0.000 0.267 304 D C -2.346 173.576 176.300 -0.631 0.000 1.194 304 D CA -1.934 51.829 54.000 -0.394 0.000 0.910 304 D CB 0.767 41.454 40.800 -0.189 0.000 1.090 304 D HN 0.094 nan 8.370 nan 0.000 0.511 305 P HA 0.151 nan 4.420 nan 0.000 0.271 305 P C 0.676 177.688 177.300 -0.479 0.000 1.216 305 P CA -0.302 62.284 63.100 -0.857 0.000 0.776 305 P CB 1.267 32.336 31.700 -1.051 0.000 0.881 306 R N 1.911 122.131 120.500 -0.467 0.000 2.112 306 R HA 0.008 4.349 4.340 0.001 0.000 0.216 306 R C 0.196 176.129 176.300 -0.612 0.000 1.080 306 R CA 0.967 56.690 56.100 -0.629 0.000 0.996 306 R CB -0.606 29.145 30.300 -0.916 0.000 0.902 306 R HN 0.432 nan 8.270 nan 0.000 0.449 307 Y N 2.490 122.762 120.300 -0.046 0.000 2.804 307 Y HA 0.176 4.727 4.550 0.001 0.000 0.330 307 Y C 1.350 177.310 175.900 0.102 0.000 1.092 307 Y CA -0.933 57.199 58.100 0.053 0.000 1.315 307 Y CB 1.312 39.858 38.460 0.144 0.000 1.188 307 Y HN -0.152 nan 8.280 nan 0.000 0.512 308 V N -1.667 118.351 119.914 0.174 0.000 3.541 308 V HA 0.095 4.216 4.120 0.001 0.000 0.267 308 V C 0.171 176.448 176.094 0.305 0.000 1.213 308 V CA 0.172 62.605 62.300 0.222 0.000 1.149 308 V CB -0.483 31.416 31.823 0.127 0.000 0.822 308 V HN 0.513 nan 8.190 nan 0.000 0.462 309 N N 0.978 119.789 118.700 0.185 0.000 2.444 309 N HA 0.437 5.177 4.740 0.001 0.000 0.262 309 N C 0.904 176.315 175.510 -0.165 0.000 0.974 309 N CA 0.062 53.133 53.050 0.034 0.000 0.933 309 N CB 1.984 40.503 38.487 0.053 0.000 1.137 309 N HN 0.107 nan 8.380 nan 0.000 0.498 310 V N 1.406 120.972 119.914 -0.579 0.000 2.490 310 V HA -0.189 3.931 4.120 0.001 0.000 0.250 310 V C 2.104 178.007 176.094 -0.318 0.000 1.061 310 V CA 1.268 63.197 62.300 -0.619 0.000 1.064 310 V CB -0.490 30.755 31.823 -0.964 0.000 0.670 310 V HN 0.624 nan 8.190 nan 0.000 0.461 311 K N 0.538 120.797 120.400 -0.235 0.000 2.032 311 K HA -0.181 4.139 4.320 0.001 0.000 0.209 311 K C 2.299 178.813 176.600 -0.144 0.000 1.048 311 K CA 2.253 58.447 56.287 -0.155 0.000 0.927 311 K CB -0.422 32.020 32.500 -0.098 0.000 0.712 311 K HN 0.633 nan 8.250 nan 0.000 0.441 312 T N 1.666 116.151 114.554 -0.115 0.000 2.668 312 T HA -0.119 4.232 4.350 0.001 0.000 0.262 312 T C 1.935 176.461 174.700 -0.290 0.000 1.045 312 T CA 1.480 63.476 62.100 -0.173 0.000 1.152 312 T CB -0.252 68.626 68.868 0.016 0.000 0.864 312 T HN 0.157 nan 8.240 nan 0.000 0.419 313 I N 0.846 121.344 120.570 -0.120 0.000 2.113 313 I HA -0.249 3.921 4.170 0.001 0.000 0.242 313 I C 2.344 178.386 176.117 -0.125 0.000 1.064 313 I CA 1.567 62.809 61.300 -0.096 0.000 1.320 313 I CB -0.552 37.412 38.000 -0.059 0.000 1.028 313 I HN 0.222 nan 8.210 nan 0.000 0.406 314 I N 0.459 120.952 120.570 -0.128 0.000 2.113 314 I HA -0.361 3.809 4.170 0.001 0.000 0.242 314 I C 2.519 178.644 176.117 0.014 0.000 1.064 314 I CA 1.754 63.011 61.300 -0.073 0.000 1.320 314 I CB -0.570 37.351 38.000 -0.131 0.000 1.028 314 I HN 0.277 nan 8.210 nan 0.000 0.406 315 E N 0.033 120.202 120.200 -0.051 0.000 2.068 315 E HA -0.324 4.026 4.350 0.001 0.000 0.207 315 E C 2.061 178.695 176.600 0.056 0.000 1.032 315 E CA 2.231 58.634 56.400 0.004 0.000 0.839 315 E CB -0.419 29.189 29.700 -0.154 0.000 0.758 315 E HN 0.637 nan 8.360 nan 0.000 0.457 316 H N -0.410 118.693 119.070 0.055 0.000 2.353 316 H HA -0.138 4.418 4.556 0.001 0.000 0.298 316 H C 2.089 177.469 175.328 0.087 0.000 1.103 316 H CA 0.900 56.972 56.048 0.039 0.000 1.293 316 H CB -0.079 29.674 29.762 -0.015 0.000 1.372 316 H HN 0.234 nan 8.280 nan 0.000 0.501 317 A N 1.085 124.034 122.820 0.214 0.000 1.898 317 A HA -0.171 4.149 4.320 0.001 0.000 0.216 317 A C 2.166 180.020 177.584 0.450 0.000 1.181 317 A CA 1.068 53.281 52.037 0.294 0.000 0.620 317 A CB -1.033 18.123 19.000 0.261 0.000 0.819 317 A HN 0.742 nan 8.150 nan 0.000 0.442 318 W N 0.969 122.355 121.300 0.144 0.000 2.379 318 W HA -0.238 4.422 4.660 0.001 0.000 0.307 318 W C 1.936 178.489 176.519 0.056 0.000 1.200 318 W CA 1.650 59.046 57.345 0.086 0.000 1.297 318 W CB -0.243 29.218 29.460 0.002 0.000 1.140 318 W HN 0.482 nan 8.180 nan 0.000 0.507 319 N N 1.031 119.718 118.700 -0.022 0.000 2.021 319 N HA -0.326 4.414 4.740 0.001 0.000 0.198 319 N C 1.839 177.287 175.510 -0.104 0.000 1.041 319 N CA 2.787 55.761 53.050 -0.127 0.000 0.862 319 N CB -1.634 36.875 38.487 0.037 0.000 1.048 319 N HN 0.486 nan 8.380 nan 0.000 0.427 320 W N 0.913 122.125 121.300 -0.147 0.000 2.298 320 W HA -0.291 4.369 4.660 0.001 0.000 0.328 320 W C 1.788 178.120 176.519 -0.312 0.000 1.259 320 W CA 2.142 59.340 57.345 -0.244 0.000 1.251 320 W CB -1.153 28.129 29.460 -0.297 0.000 1.161 320 W HN 0.358 nan 8.180 nan 0.000 0.466 321 H N 0.491 119.257 119.070 -0.507 0.000 2.422 321 H HA -0.197 4.359 4.556 0.001 0.000 0.298 321 H C 2.482 177.451 175.328 -0.598 0.000 1.098 321 H CA 2.640 58.302 56.048 -0.643 0.000 1.315 321 H CB -0.285 29.376 29.762 -0.169 0.000 1.382 321 H HN 0.367 nan 8.280 nan 0.000 0.523 322 Q N 0.524 120.004 119.800 -0.533 0.000 2.020 322 Q HA -0.110 4.230 4.340 0.001 0.000 0.198 322 Q C 2.122 177.851 176.000 -0.452 0.000 0.974 322 Q CA 0.926 56.397 55.803 -0.554 0.000 0.829 322 Q CB -0.006 28.280 28.738 -0.753 0.000 0.894 322 Q HN 0.360 nan 8.270 nan 0.000 0.433 323 K N 0.306 120.441 120.400 -0.442 0.000 2.077 323 K HA -0.166 4.154 4.320 0.001 0.000 0.213 323 K C 0.502 176.817 176.600 -0.476 0.000 1.051 323 K CA 1.184 57.245 56.287 -0.376 0.000 0.929 323 K CB 0.163 32.492 32.500 -0.285 0.000 0.715 323 K HN 0.157 nan 8.250 nan 0.000 0.451 324 Q N -0.761 118.566 119.800 -0.789 0.000 2.965 324 Q HA 0.168 4.508 4.340 0.001 0.000 0.288 324 Q C -2.293 173.272 176.000 -0.726 0.000 0.974 324 Q CA -1.492 53.795 55.803 -0.861 0.000 0.849 324 Q CB 1.509 29.408 28.738 -1.397 0.000 1.280 324 Q HN 0.123 nan 8.270 nan 0.000 0.441 325 P HA -0.060 nan 4.420 nan 0.000 0.223 325 P C 0.335 177.512 177.300 -0.205 0.000 1.151 325 P CA 1.083 64.016 63.100 -0.277 0.000 0.787 325 P CB 0.437 32.019 31.700 -0.197 0.000 0.788 326 N N -1.085 117.483 118.700 -0.219 0.000 2.275 326 N HA 0.326 5.067 4.740 0.001 0.000 0.236 326 N C 0.692 176.099 175.510 -0.170 0.000 1.154 326 N CA 0.324 53.286 53.050 -0.147 0.000 0.866 326 N CB 0.497 38.920 38.487 -0.106 0.000 1.093 326 N HN 0.018 nan 8.380 nan 0.000 0.515 327 G N 0.412 109.041 108.800 -0.284 0.000 2.598 327 G HA2 -0.321 3.640 3.960 0.001 0.000 0.244 327 G HA3 -0.321 3.640 3.960 0.001 0.000 0.244 327 G C -0.702 173.988 174.900 -0.350 0.000 1.302 327 G CA -0.555 44.345 45.100 -0.333 0.000 0.903 327 G HN 0.240 nan 8.290 nan 0.000 0.575 328 Y N 0.747 120.945 120.300 -0.170 0.000 2.307 328 Y HA 0.441 4.991 4.550 0.001 0.000 0.324 328 Y C 1.856 177.696 175.900 -0.099 0.000 1.238 328 Y CA -0.179 57.851 58.100 -0.117 0.000 1.280 328 Y CB 0.948 39.325 38.460 -0.138 0.000 1.248 328 Y HN 0.510 nan 8.280 nan 0.000 0.508 329 E N 1.263 121.542 120.200 0.130 0.000 2.076 329 E HA -0.068 4.282 4.350 0.001 0.000 0.190 329 E C 0.192 176.841 176.600 0.081 0.000 0.979 329 E CA 0.966 57.406 56.400 0.068 0.000 0.807 329 E CB 0.154 29.880 29.700 0.043 0.000 0.761 329 E HN 0.625 nan 8.360 nan 0.000 0.454 330 K N 0.000 120.455 120.400 0.092 0.000 2.780 330 K HA 0.000 4.320 4.320 0.001 0.000 0.191 330 K CA 0.000 56.339 56.287 0.087 0.000 0.838 330 K CB 0.000 32.529 32.500 0.048 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543