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 2i6b_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSVRENILFG MGNPLLDISA VVDKDFLDKY SLKPNDQILA EDKHKELFDE DATA SEQUENCE LVKKFKVEYH AGGSTQNSIK VAQWMIQQPH KAATFFGCIG IDKFGEILKR DATA SEQUENCE KAAEAHVDAH YYEQNEQPTG TCAACITGDN RSLIANLAAA NCYKKEKHLD DATA SEQUENCE LEKNWMLVEK ARVCYIAGFF LTVSPESVLK VAHHASENNR IFTLNLSAPF DATA SEQUENCE ISQFYKESLM KVMPYVDILF GNETEAATFA REQGFETKDI KEIAKKTQAL DATA SEQUENCE PKMNSKRQRI VIFTQGRDDT IMATESEVTA FAVLDQDQKE IIDTNGAGDA DATA SEQUENCE FVGGFLSQLV SDKPLTECIR AGHYAASII 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.679 174.700 -0.036 0.000 1.109 2 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 2 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 3 S N 1.246 116.926 115.700 -0.033 0.000 3.614 3 S HA -0.146 4.328 4.470 0.007 0.000 0.360 3 S C 0.073 174.659 174.600 -0.023 0.000 1.023 3 S CA 0.462 58.646 58.200 -0.027 0.000 1.114 3 S CB -1.684 61.502 63.200 -0.023 0.000 0.907 3 S HN 0.651 nan 8.310 nan 0.000 0.470 4 V N 1.229 121.129 119.914 -0.024 0.000 2.716 4 V HA 0.769 4.893 4.120 0.007 0.000 0.304 4 V C 0.575 176.663 176.094 -0.010 0.000 1.053 4 V CA -0.718 61.572 62.300 -0.017 0.000 0.984 4 V CB 1.405 33.216 31.823 -0.020 0.000 1.021 4 V HN 0.647 nan 8.190 nan 0.000 0.467 5 R N 1.029 121.528 120.500 -0.002 0.000 2.787 5 R HA 0.658 5.003 4.340 0.007 0.000 0.271 5 R C -0.394 175.917 176.300 0.018 0.000 0.993 5 R CA -0.827 55.276 56.100 0.005 0.000 0.993 5 R CB 1.053 31.354 30.300 0.001 0.000 1.155 5 R HN 0.696 nan 8.270 nan 0.000 0.486 6 E N 1.314 121.530 120.200 0.027 0.000 2.428 6 E HA -0.028 4.326 4.350 0.007 0.000 0.257 6 E C -0.278 176.345 176.600 0.038 0.000 1.197 6 E CA -0.230 56.197 56.400 0.046 0.000 0.974 6 E CB 0.189 29.923 29.700 0.057 0.000 0.976 6 E HN 0.599 nan 8.360 nan 0.000 0.463 7 N N 0.336 119.068 118.700 0.053 0.000 2.686 7 N HA -0.248 4.496 4.740 0.007 0.000 0.249 7 N C 0.329 175.854 175.510 0.024 0.000 1.082 7 N CA 0.589 53.664 53.050 0.041 0.000 0.725 7 N CB -0.994 37.503 38.487 0.016 0.000 1.009 7 N HN 0.406 nan 8.380 nan 0.000 0.545 8 I N -0.593 119.996 120.570 0.031 0.000 2.584 8 I HA 0.076 4.251 4.170 0.007 0.000 0.255 8 I C 0.649 176.792 176.117 0.043 0.000 1.145 8 I CA 0.722 62.038 61.300 0.026 0.000 1.462 8 I CB 0.220 38.233 38.000 0.021 0.000 1.102 8 I HN 0.261 nan 8.210 nan 0.000 0.433 9 L N 0.719 121.975 121.223 0.055 0.000 2.319 9 L HA 0.412 4.756 4.340 0.007 0.000 0.281 9 L C -1.077 175.847 176.870 0.089 0.000 1.005 9 L CA -0.508 54.376 54.840 0.072 0.000 0.828 9 L CB 0.989 43.077 42.059 0.049 0.000 1.227 9 L HN 0.027 nan 8.230 nan 0.000 0.415 10 F N 4.498 124.413 119.950 -0.059 0.000 2.404 10 F HA 0.813 5.344 4.527 0.007 0.000 0.339 10 F C 0.419 176.176 175.800 -0.072 0.000 1.105 10 F CA -0.006 57.910 58.000 -0.140 0.000 1.087 10 F CB 1.301 40.150 39.000 -0.253 0.000 1.143 10 F HN 0.575 nan 8.300 nan 0.000 0.491 11 G N 5.860 114.076 108.800 -0.974 0.000 2.569 11 G HA2 0.664 4.629 3.960 0.007 0.000 0.300 11 G HA3 0.664 4.629 3.960 0.007 0.000 0.300 11 G C -1.855 172.319 174.900 -1.209 0.000 1.269 11 G CA -0.984 43.668 45.100 -0.747 0.000 0.959 11 G HN 0.908 nan 8.290 nan 0.000 0.478 12 M N 0.693 119.836 119.600 -0.761 0.000 2.389 12 M HA 0.593 5.077 4.480 0.007 0.000 0.291 12 M C -0.741 175.051 176.300 -0.846 0.000 1.128 12 M CA -0.079 54.642 55.300 -0.965 0.000 0.942 12 M CB 1.604 33.764 32.600 -0.733 0.000 1.783 12 M HN 1.646 nan 8.290 nan 0.000 0.501 13 G N 2.585 110.748 108.800 -1.062 0.000 2.356 13 G HA2 0.237 4.201 3.960 0.007 0.000 0.281 13 G HA3 0.237 4.201 3.960 0.007 0.000 0.281 13 G C -2.072 172.699 174.900 -0.215 0.000 1.246 13 G CA -1.005 43.701 45.100 -0.657 0.000 0.889 13 G HN 0.799 nan 8.290 nan 0.000 0.486 14 N N 2.405 121.210 118.700 0.174 0.000 2.462 14 N HA 0.479 5.224 4.740 0.007 0.000 0.242 14 N C -2.750 172.904 175.510 0.241 0.000 1.010 14 N CA -1.152 52.036 53.050 0.231 0.000 0.939 14 N CB 1.880 40.488 38.487 0.202 0.000 1.127 14 N HN 0.198 nan 8.380 nan 0.000 0.509 15 P HA 0.114 nan 4.420 nan 0.000 0.276 15 P C -0.873 176.458 177.300 0.052 0.000 1.264 15 P CA 0.103 63.352 63.100 0.249 0.000 0.769 15 P CB 0.693 32.630 31.700 0.394 0.000 0.840 16 L N 3.833 125.048 121.223 -0.013 0.000 2.346 16 L HA 0.439 4.783 4.340 0.007 0.000 0.276 16 L C 0.015 176.818 176.870 -0.113 0.000 1.006 16 L CA -1.314 53.472 54.840 -0.089 0.000 0.817 16 L CB 1.955 43.957 42.059 -0.096 0.000 1.272 16 L HN 0.182 nan 8.230 nan 0.000 0.421 17 L N 3.065 124.184 121.223 -0.174 0.000 2.270 17 L HA 0.335 4.679 4.340 0.007 0.000 0.286 17 L C -0.394 176.370 176.870 -0.178 0.000 1.059 17 L CA -0.158 54.592 54.840 -0.149 0.000 0.839 17 L CB 0.154 42.108 42.059 -0.175 0.000 1.221 17 L HN 0.395 nan 8.230 nan 0.000 0.431 18 D N 5.261 125.586 120.400 -0.126 0.000 2.401 18 D HA 0.151 4.795 4.640 0.007 0.000 0.254 18 D C -0.140 176.011 176.300 -0.248 0.000 1.192 18 D CA 0.767 54.668 54.000 -0.165 0.000 0.885 18 D CB 0.900 41.624 40.800 -0.126 0.000 1.147 18 D HN 0.390 nan 8.370 nan 0.000 0.478 19 I N 2.599 123.000 120.570 -0.282 0.000 2.464 19 I HA 0.037 4.211 4.170 0.007 0.000 0.277 19 I C 0.214 176.133 176.117 -0.331 0.000 1.040 19 I CA -0.167 60.893 61.300 -0.401 0.000 1.153 19 I CB 0.662 38.459 38.000 -0.339 0.000 1.274 19 I HN 0.196 nan 8.210 nan 0.000 0.469 20 S N 4.577 120.056 115.700 -0.368 0.000 2.693 20 S HA 0.971 5.445 4.470 0.007 0.000 0.276 20 S C -0.011 174.438 174.600 -0.252 0.000 1.192 20 S CA -0.310 57.725 58.200 -0.276 0.000 0.994 20 S CB 2.423 65.467 63.200 -0.260 0.000 1.012 20 S HN 0.682 nan 8.310 nan 0.000 0.550 21 A N -0.198 122.512 122.820 -0.184 0.000 3.287 21 A HA 0.681 5.006 4.320 0.007 0.000 0.299 21 A C -1.758 175.780 177.584 -0.075 0.000 1.086 21 A CA -0.609 51.353 52.037 -0.124 0.000 0.586 21 A CB 0.337 19.259 19.000 -0.131 0.000 1.539 21 A HN 1.066 nan 8.150 nan 0.000 0.694 22 V N 1.078 120.993 119.914 0.002 0.000 2.443 22 V HA 0.568 4.692 4.120 0.007 0.000 0.293 22 V C 0.369 176.539 176.094 0.126 0.000 1.021 22 V CA 0.137 62.454 62.300 0.029 0.000 0.848 22 V CB 0.984 32.830 31.823 0.038 0.000 0.998 22 V HN 1.460 nan 8.190 nan 0.000 0.424 23 V N 2.461 122.395 119.914 0.034 0.000 4.263 23 V HA 0.764 4.889 4.120 0.007 0.000 0.280 23 V C 0.141 176.355 176.094 0.200 0.000 1.327 23 V CA 0.450 62.842 62.300 0.153 0.000 0.863 23 V CB 1.601 33.294 31.823 -0.215 0.000 1.289 23 V HN 0.726 nan 8.190 nan 0.000 0.450 24 D N -1.410 119.130 120.400 0.233 0.000 2.912 24 D HA 0.303 4.948 4.640 0.007 0.000 0.170 24 D C 1.075 177.461 176.300 0.143 0.000 1.484 24 D CA 0.255 54.356 54.000 0.168 0.000 1.542 24 D CB 0.626 41.525 40.800 0.166 0.000 1.344 24 D HN 0.649 nan 8.370 nan 0.000 0.222 25 K N -1.471 119.032 120.400 0.171 0.000 2.116 25 K HA -0.027 4.297 4.320 0.007 0.000 0.125 25 K C -0.058 176.615 176.600 0.122 0.000 2.138 25 K CA 0.255 56.616 56.287 0.123 0.000 1.184 25 K CB 0.170 32.715 32.500 0.075 0.000 2.323 25 K HN -0.036 nan 8.250 nan 0.000 0.469 26 D N 0.302 120.789 120.400 0.145 0.000 2.392 26 D HA -0.075 4.570 4.640 0.007 0.000 0.228 26 D C 0.881 177.292 176.300 0.184 0.000 1.003 26 D CA 0.662 54.737 54.000 0.125 0.000 0.917 26 D CB 0.167 41.037 40.800 0.118 0.000 0.890 26 D HN 0.308 nan 8.370 nan 0.000 0.532 27 F N -0.009 120.007 119.950 0.110 0.000 2.694 27 F HA 0.172 4.704 4.527 0.008 0.000 0.292 27 F C 1.716 177.567 175.800 0.085 0.000 1.121 27 F CA 0.123 58.204 58.000 0.135 0.000 1.352 27 F CB 0.157 39.286 39.000 0.214 0.000 1.107 27 F HN -0.147 nan 8.300 nan 0.000 0.597 28 L N -0.630 120.604 121.223 0.018 0.000 2.202 28 L HA 0.004 4.349 4.340 0.007 0.000 0.205 28 L C 1.664 178.503 176.870 -0.052 0.000 1.083 28 L CA 0.708 55.529 54.840 -0.033 0.000 0.790 28 L CB -0.864 41.227 42.059 0.053 0.000 0.942 28 L HN -0.013 nan 8.230 nan 0.000 0.452 29 D N 0.975 121.352 120.400 -0.039 0.000 2.218 29 D HA -0.127 4.518 4.640 0.007 0.000 0.204 29 D C 1.998 178.226 176.300 -0.120 0.000 0.976 29 D CA 0.802 54.770 54.000 -0.054 0.000 0.853 29 D CB 0.127 40.908 40.800 -0.032 0.000 0.939 29 D HN 0.269 nan 8.370 nan 0.000 0.481 30 K N 0.583 120.871 120.400 -0.187 0.000 2.020 30 K HA -0.174 4.150 4.320 0.007 0.000 0.212 30 K C 1.807 178.125 176.600 -0.470 0.000 1.050 30 K CA 1.116 57.197 56.287 -0.343 0.000 0.929 30 K CB -0.749 31.488 32.500 -0.437 0.000 0.714 30 K HN 0.350 nan 8.250 nan 0.000 0.443 31 Y N 1.645 121.814 120.300 -0.219 0.000 2.457 31 Y HA 0.035 4.588 4.550 0.005 0.000 0.263 31 Y C 0.114 175.961 175.900 -0.088 0.000 1.164 31 Y CA -0.148 57.847 58.100 -0.174 0.000 1.274 31 Y CB -0.329 38.039 38.460 -0.154 0.000 1.097 31 Y HN 0.098 nan 8.280 nan 0.000 0.523 32 S N 0.358 116.056 115.700 -0.004 0.000 3.802 32 S HA -0.209 4.265 4.470 0.007 0.000 0.420 32 S C -0.920 173.711 174.600 0.051 0.000 0.756 32 S CA 0.233 58.437 58.200 0.006 0.000 1.307 32 S CB -1.929 61.263 63.200 -0.015 0.000 1.668 32 S HN 0.393 nan 8.310 nan 0.000 0.576 33 L N 2.267 123.509 121.223 0.032 0.000 2.505 33 L HA 0.458 4.802 4.340 0.007 0.000 0.266 33 L C 0.184 177.060 176.870 0.011 0.000 0.954 33 L CA -1.117 53.738 54.840 0.025 0.000 0.852 33 L CB 1.877 43.946 42.059 0.015 0.000 1.282 33 L HN 0.521 nan 8.230 nan 0.000 0.403 34 K N 3.936 124.339 120.400 0.005 0.000 2.395 34 K HA 0.064 4.389 4.320 0.007 0.000 0.283 34 K C -1.469 175.132 176.600 0.002 0.000 1.068 34 K CA -1.228 55.061 56.287 0.003 0.000 1.039 34 K CB 0.432 32.933 32.500 0.001 0.000 0.924 34 K HN 0.350 nan 8.250 nan 0.000 0.468 35 P HA -0.307 nan 4.420 nan 0.000 0.225 35 P C -0.219 177.083 177.300 0.003 0.000 1.154 35 P CA 1.672 64.778 63.100 0.010 0.000 0.885 35 P CB 0.114 31.823 31.700 0.014 0.000 0.785 36 N N -0.347 118.354 118.700 0.001 0.000 2.790 36 N HA 0.214 4.959 4.740 0.007 0.000 0.256 36 N C -1.482 174.026 175.510 -0.003 0.000 1.409 36 N CA -0.347 52.702 53.050 -0.001 0.000 0.799 36 N CB 0.398 38.887 38.487 0.004 0.000 1.170 36 N HN -0.125 nan 8.380 nan 0.000 0.507 37 D N 1.304 121.697 120.400 -0.012 0.000 2.803 37 D HA 0.178 4.823 4.640 0.007 0.000 0.218 37 D C -1.539 174.743 176.300 -0.032 0.000 1.245 37 D CA -0.265 53.725 54.000 -0.016 0.000 0.821 37 D CB 1.501 42.292 40.800 -0.016 0.000 1.626 37 D HN 0.172 nan 8.370 nan 0.000 0.487 38 Q N 2.144 121.925 119.800 -0.032 0.000 2.368 38 Q HA 0.650 4.995 4.340 0.007 0.000 0.263 38 Q C -0.531 175.428 176.000 -0.068 0.000 1.009 38 Q CA -0.540 55.233 55.803 -0.050 0.000 0.818 38 Q CB 1.487 30.204 28.738 -0.035 0.000 1.239 38 Q HN 0.492 nan 8.270 nan 0.000 0.464 39 I N -1.490 119.022 120.570 -0.098 0.000 3.457 39 I HA 0.583 4.757 4.170 0.007 0.000 0.307 39 I C -1.077 174.951 176.117 -0.148 0.000 1.138 39 I CA -1.437 59.792 61.300 -0.118 0.000 0.974 39 I CB 0.659 38.591 38.000 -0.112 0.000 1.324 39 I HN 0.225 nan 8.210 nan 0.000 0.485 40 L N 1.890 123.023 121.223 -0.150 0.000 2.343 40 L HA 0.761 5.105 4.340 0.007 0.000 0.275 40 L C 0.324 177.089 176.870 -0.175 0.000 1.056 40 L CA -0.645 54.110 54.840 -0.140 0.000 0.804 40 L CB 1.085 43.074 42.059 -0.118 0.000 1.203 40 L HN 0.895 nan 8.230 nan 0.000 0.440 41 A N 2.549 125.288 122.820 -0.135 0.000 2.440 41 A HA 0.460 4.784 4.320 0.007 0.000 0.251 41 A C 0.183 177.794 177.584 0.046 0.000 1.089 41 A CA -0.155 51.795 52.037 -0.145 0.000 0.779 41 A CB 0.053 19.090 19.000 0.062 0.000 1.022 41 A HN 0.661 nan 8.150 nan 0.000 0.492 42 E N 0.610 120.991 120.200 0.302 0.000 2.264 42 E HA 0.271 4.625 4.350 0.007 0.000 0.260 42 E C -0.125 176.582 176.600 0.178 0.000 0.961 42 E CA -0.688 55.858 56.400 0.243 0.000 0.834 42 E CB 1.178 31.014 29.700 0.226 0.000 1.230 42 E HN 0.640 nan 8.360 nan 0.000 0.412 43 D N 0.196 120.641 120.400 0.075 0.000 2.411 43 D HA -0.139 4.505 4.640 0.007 0.000 0.226 43 D C 0.556 176.854 176.300 -0.003 0.000 0.988 43 D CA 0.949 54.972 54.000 0.039 0.000 0.938 43 D CB 0.103 40.920 40.800 0.028 0.000 0.883 43 D HN 0.223 nan 8.370 nan 0.000 0.525 44 K N -0.812 119.541 120.400 -0.077 0.000 2.397 44 K HA 0.177 4.501 4.320 0.007 0.000 0.202 44 K C 0.551 177.038 176.600 -0.189 0.000 1.022 44 K CA 0.120 56.313 56.287 -0.156 0.000 1.141 44 K CB 0.340 32.687 32.500 -0.255 0.000 0.857 44 K HN 0.224 nan 8.250 nan 0.000 0.514 45 H N 0.332 119.375 119.070 -0.046 0.000 3.058 45 H HA 0.236 4.796 4.556 0.005 0.000 0.266 45 H C 0.808 175.807 175.328 -0.549 0.000 1.135 45 H CA -0.259 55.559 56.048 -0.384 0.000 1.174 45 H CB 0.687 30.205 29.762 -0.407 0.000 1.581 45 H HN 0.100 nan 8.280 nan 0.000 0.553 46 K N 1.401 121.728 120.400 -0.122 0.000 2.077 46 K HA -0.243 4.082 4.320 0.007 0.000 0.213 46 K C 1.982 178.517 176.600 -0.108 0.000 1.051 46 K CA 1.978 58.236 56.287 -0.048 0.000 0.929 46 K CB 0.177 32.712 32.500 0.059 0.000 0.715 46 K HN 0.304 nan 8.250 nan 0.000 0.451 47 E N 0.397 120.543 120.200 -0.090 0.000 2.158 47 E HA -0.140 4.214 4.350 0.007 0.000 0.191 47 E C 1.910 178.424 176.600 -0.144 0.000 0.982 47 E CA 0.307 56.705 56.400 -0.004 0.000 0.823 47 E CB 0.034 29.823 29.700 0.148 0.000 0.766 47 E HN 0.130 nan 8.360 nan 0.000 0.468 48 L N 0.770 121.639 121.223 -0.590 0.000 2.171 48 L HA -0.256 4.088 4.340 0.007 0.000 0.216 48 L C 1.536 178.231 176.870 -0.291 0.000 1.084 48 L CA 1.759 56.186 54.840 -0.688 0.000 0.771 48 L CB -0.550 40.779 42.059 -1.216 0.000 0.890 48 L HN 0.131 nan 8.230 nan 0.000 0.437 49 F N 0.028 119.961 119.950 -0.028 0.000 2.022 49 F HA -0.111 4.420 4.527 0.007 0.000 0.293 49 F C 2.336 178.245 175.800 0.182 0.000 1.142 49 F CA 1.372 59.402 58.000 0.050 0.000 1.177 49 F CB -1.500 37.534 39.000 0.056 0.000 0.982 49 F HN 0.096 nan 8.300 nan 0.000 0.473 50 D N 0.057 120.698 120.400 0.401 0.000 2.228 50 D HA -0.197 4.447 4.640 0.007 0.000 0.203 50 D C 1.661 178.110 176.300 0.248 0.000 0.988 50 D CA 1.464 55.646 54.000 0.302 0.000 0.864 50 D CB -0.689 40.238 40.800 0.213 0.000 0.928 50 D HN 0.597 nan 8.370 nan 0.000 0.469 51 E N -0.044 120.304 120.200 0.246 0.000 2.368 51 E HA 0.051 4.406 4.350 0.007 0.000 0.188 51 E C 1.206 178.006 176.600 0.333 0.000 1.061 51 E CA -0.053 56.534 56.400 0.311 0.000 0.933 51 E CB -0.115 29.809 29.700 0.373 0.000 1.091 51 E HN 0.284 nan 8.360 nan 0.000 0.458 52 L N 0.112 121.466 121.223 0.219 0.000 2.781 52 L HA 0.167 4.511 4.340 0.007 0.000 0.245 52 L C 1.251 178.186 176.870 0.107 0.000 1.118 52 L CA 0.024 54.887 54.840 0.038 0.000 0.918 52 L CB 1.015 43.056 42.059 -0.030 0.000 1.246 52 L HN 0.070 nan 8.230 nan 0.000 0.526 53 V N -0.866 119.172 119.914 0.206 0.000 3.647 53 V HA 0.042 4.166 4.120 0.007 0.000 0.279 53 V C 1.581 177.787 176.094 0.188 0.000 1.314 53 V CA 0.583 63.025 62.300 0.237 0.000 1.125 53 V CB 0.215 32.227 31.823 0.315 0.000 0.907 53 V HN 0.213 nan 8.190 nan 0.000 0.434 54 K N 1.494 122.006 120.400 0.187 0.000 2.218 54 K HA 0.194 4.518 4.320 0.007 0.000 0.222 54 K C 1.746 178.409 176.600 0.105 0.000 1.030 54 K CA 0.659 57.031 56.287 0.141 0.000 0.946 54 K CB -0.286 32.304 32.500 0.149 0.000 1.000 54 K HN 0.288 nan 8.250 nan 0.000 0.461 55 K N 0.319 120.795 120.400 0.127 0.000 2.555 55 K HA 0.110 4.434 4.320 0.007 0.000 0.193 55 K C -0.582 175.703 176.600 -0.525 0.000 1.032 55 K CA 0.498 56.692 56.287 -0.155 0.000 1.004 55 K CB -0.107 32.266 32.500 -0.212 0.000 0.804 55 K HN -0.023 nan 8.250 nan 0.000 0.496 56 F N 1.035 120.911 119.950 -0.123 0.000 2.569 56 F HA 0.319 4.851 4.527 0.008 0.000 0.312 56 F C -0.172 175.574 175.800 -0.090 0.000 1.109 56 F CA -1.510 56.404 58.000 -0.144 0.000 0.919 56 F CB 1.583 40.432 39.000 -0.251 0.000 1.211 56 F HN -0.307 nan 8.300 nan 0.000 0.446 57 K N 3.036 123.486 120.400 0.084 0.000 2.349 57 K HA 0.563 4.887 4.320 0.007 0.000 0.288 57 K C -0.823 175.787 176.600 0.018 0.000 1.058 57 K CA -0.290 56.024 56.287 0.046 0.000 0.953 57 K CB 0.539 33.050 32.500 0.019 0.000 0.997 57 K HN 0.593 nan 8.250 nan 0.000 0.477 58 V N 0.614 120.526 119.914 -0.003 0.000 2.960 58 V HA 0.532 4.656 4.120 0.007 0.000 0.315 58 V C -0.606 175.397 176.094 -0.151 0.000 1.087 58 V CA -1.001 61.215 62.300 -0.139 0.000 0.982 58 V CB 1.811 33.465 31.823 -0.282 0.000 1.039 58 V HN 0.744 nan 8.190 nan 0.000 0.437 59 E N 0.896 120.924 120.200 -0.288 0.000 2.222 59 E HA 0.550 4.905 4.350 0.007 0.000 0.267 59 E C -1.915 174.401 176.600 -0.472 0.000 0.963 59 E CA -0.594 55.669 56.400 -0.229 0.000 0.837 59 E CB 2.301 31.802 29.700 -0.330 0.000 1.183 59 E HN 0.759 nan 8.360 nan 0.000 0.403 60 Y N 0.649 120.935 120.300 -0.024 0.000 2.426 60 Y HA 0.250 4.805 4.550 0.007 0.000 0.325 60 Y C -0.438 175.601 175.900 0.232 0.000 0.989 60 Y CA -0.535 57.581 58.100 0.027 0.000 1.284 60 Y CB 0.986 39.476 38.460 0.049 0.000 1.104 60 Y HN 0.428 nan 8.280 nan 0.000 0.481 61 H N 1.005 120.080 119.070 0.009 0.000 2.492 61 H HA 0.677 5.238 4.556 0.007 0.000 0.345 61 H C -0.430 174.873 175.328 -0.042 0.000 1.136 61 H CA -1.455 54.575 56.048 -0.029 0.000 1.202 61 H CB 1.767 31.488 29.762 -0.070 0.000 1.524 61 H HN 0.730 nan 8.280 nan 0.000 0.506 62 A N 2.991 125.847 122.820 0.061 0.000 2.473 62 A HA 0.347 4.671 4.320 0.007 0.000 0.282 62 A C 0.793 178.347 177.584 -0.050 0.000 1.163 62 A CA 0.307 52.336 52.037 -0.013 0.000 0.827 62 A CB -0.576 18.400 19.000 -0.041 0.000 1.098 62 A HN 0.816 nan 8.150 nan 0.000 0.515 63 G N 0.763 109.530 108.800 -0.056 0.000 2.795 63 G HA2 0.799 4.763 3.960 0.007 0.000 0.267 63 G HA3 0.799 4.763 3.960 0.007 0.000 0.267 63 G C 0.275 175.127 174.900 -0.079 0.000 1.362 63 G CA -0.393 44.667 45.100 -0.067 0.000 1.048 63 G HN 2.126 nan 8.290 nan 0.000 0.547 64 G N -1.887 106.882 108.800 -0.051 0.000 2.770 64 G HA2 0.250 4.215 3.960 0.007 0.000 0.686 64 G HA3 0.250 4.215 3.960 0.007 0.000 0.686 64 G C 0.742 175.649 174.900 0.010 0.000 1.180 64 G CA 0.451 45.544 45.100 -0.012 0.000 0.767 64 G HN 1.403 nan 8.290 nan 0.000 0.646 65 S N 1.163 116.923 115.700 0.101 0.000 2.378 65 S HA -0.197 4.277 4.470 0.007 0.000 0.221 65 S C 2.453 177.105 174.600 0.087 0.000 1.037 65 S CA 2.448 60.728 58.200 0.135 0.000 1.069 65 S CB -0.915 62.455 63.200 0.284 0.000 1.006 65 S HN 1.220 nan 8.310 nan 0.000 0.423 66 T N 1.961 116.577 114.554 0.102 0.000 2.737 66 T HA -0.220 4.134 4.350 0.007 0.000 0.269 66 T C 1.984 176.663 174.700 -0.036 0.000 1.040 66 T CA 1.818 63.972 62.100 0.089 0.000 1.142 66 T CB -0.431 68.482 68.868 0.074 0.000 0.861 66 T HN 0.526 nan 8.240 nan 0.000 0.456 67 Q N 0.331 119.978 119.800 -0.256 0.000 2.172 67 Q HA -0.095 4.249 4.340 0.007 0.000 0.200 67 Q C 2.128 177.937 176.000 -0.319 0.000 0.964 67 Q CA 0.879 56.289 55.803 -0.656 0.000 0.855 67 Q CB 0.022 28.211 28.738 -0.916 0.000 0.918 67 Q HN 0.418 nan 8.270 nan 0.000 0.444 68 N N -0.227 118.377 118.700 -0.160 0.000 2.106 68 N HA -0.093 4.651 4.740 0.007 0.000 0.188 68 N C 1.833 177.297 175.510 -0.077 0.000 1.029 68 N CA 1.491 54.483 53.050 -0.096 0.000 0.848 68 N CB -0.314 38.147 38.487 -0.043 0.000 1.007 68 N HN 0.102 nan 8.380 nan 0.000 0.423 69 S N 1.120 116.791 115.700 -0.049 0.000 2.383 69 S HA -0.075 4.400 4.470 0.007 0.000 0.229 69 S C 1.997 176.554 174.600 -0.072 0.000 1.030 69 S CA 0.604 58.764 58.200 -0.067 0.000 1.002 69 S CB -0.132 63.038 63.200 -0.049 0.000 0.829 69 S HN 0.193 nan 8.310 nan 0.000 0.467 70 I N 1.371 121.905 120.570 -0.061 0.000 2.439 70 I HA -0.114 4.060 4.170 0.007 0.000 0.251 70 I C 1.893 177.977 176.117 -0.055 0.000 1.139 70 I CA 1.247 62.515 61.300 -0.053 0.000 1.438 70 I CB -0.073 37.894 38.000 -0.055 0.000 1.085 70 I HN 0.144 nan 8.210 nan 0.000 0.427 71 K N -0.726 119.623 120.400 -0.084 0.000 2.062 71 K HA -0.034 4.290 4.320 0.007 0.000 0.205 71 K C 1.942 178.554 176.600 0.020 0.000 1.051 71 K CA 1.177 57.432 56.287 -0.053 0.000 0.941 71 K CB -0.414 32.026 32.500 -0.101 0.000 0.719 71 K HN 0.097 nan 8.250 nan 0.000 0.440 72 V N 1.678 121.600 119.914 0.013 0.000 2.407 72 V HA -0.238 3.886 4.120 0.007 0.000 0.248 72 V C 2.331 178.464 176.094 0.065 0.000 1.055 72 V CA 2.039 64.392 62.300 0.089 0.000 1.049 72 V CB -0.683 31.159 31.823 0.031 0.000 0.662 72 V HN 0.391 nan 8.190 nan 0.000 0.455 73 A N -0.466 122.351 122.820 -0.006 0.000 2.015 73 A HA -0.241 4.084 4.320 0.007 0.000 0.219 73 A C 2.145 179.724 177.584 -0.008 0.000 1.163 73 A CA 1.883 53.900 52.037 -0.034 0.000 0.646 73 A CB -0.364 18.608 19.000 -0.046 0.000 0.806 73 A HN 0.554 nan 8.150 nan 0.000 0.448 74 Q N -1.217 118.607 119.800 0.039 0.000 2.354 74 Q HA -0.057 4.287 4.340 0.007 0.000 0.203 74 Q C 1.708 177.785 176.000 0.128 0.000 0.933 74 Q CA 0.996 56.842 55.803 0.071 0.000 0.901 74 Q CB -0.388 28.398 28.738 0.079 0.000 1.007 74 Q HN 0.821 nan 8.270 nan 0.000 0.495 75 W N -0.248 121.021 121.300 -0.052 0.000 2.409 75 W HA -0.094 4.570 4.660 0.007 0.000 0.299 75 W C 0.941 177.411 176.519 -0.082 0.000 1.203 75 W CA 0.729 58.038 57.345 -0.061 0.000 1.298 75 W CB 0.061 29.463 29.460 -0.097 0.000 1.127 75 W HN 0.129 nan 8.180 nan 0.000 0.528 76 M N 0.955 120.299 119.600 -0.426 0.000 2.558 76 M HA 0.003 4.487 4.480 0.007 0.000 0.255 76 M C 0.873 176.970 176.300 -0.339 0.000 1.113 76 M CA 0.862 55.809 55.300 -0.589 0.000 1.097 76 M CB -0.190 32.155 32.600 -0.424 0.000 1.426 76 M HN -0.092 nan 8.290 nan 0.000 0.488 77 I N 1.036 121.493 120.570 -0.189 0.000 3.525 77 I HA -0.037 4.138 4.170 0.007 0.000 0.311 77 I C 1.582 177.680 176.117 -0.031 0.000 1.329 77 I CA 0.136 61.387 61.300 -0.082 0.000 1.382 77 I CB -0.625 37.364 38.000 -0.019 0.000 1.328 77 I HN 0.335 nan 8.210 nan 0.000 0.493 78 Q N 2.030 121.767 119.800 -0.104 0.000 2.268 78 Q HA -0.208 4.136 4.340 0.007 0.000 0.210 78 Q C 0.588 176.612 176.000 0.039 0.000 0.988 78 Q CA 1.716 57.506 55.803 -0.021 0.000 0.883 78 Q CB 0.217 28.896 28.738 -0.098 0.000 0.911 78 Q HN 0.627 nan 8.270 nan 0.000 0.430 79 Q N -1.152 118.639 119.800 -0.016 0.000 2.426 79 Q HA 0.373 4.718 4.340 0.007 0.000 0.278 79 Q C -2.662 173.314 176.000 -0.039 0.000 1.007 79 Q CA -1.977 53.794 55.803 -0.054 0.000 0.850 79 Q CB 2.071 30.732 28.738 -0.129 0.000 1.427 79 Q HN -0.025 nan 8.270 nan 0.000 0.391 80 P HA 0.160 nan 4.420 nan 0.000 0.312 80 P C -0.738 176.610 177.300 0.080 0.000 1.307 80 P CA -0.048 63.014 63.100 -0.063 0.000 0.738 80 P CB 0.527 32.207 31.700 -0.034 0.000 1.422 81 H N -2.103 116.967 119.070 0.000 0.000 2.595 81 H HA 0.297 4.857 4.556 0.007 0.000 0.346 81 H C 0.102 175.474 175.328 0.074 0.000 1.181 81 H CA -0.908 55.168 56.048 0.046 0.000 1.242 81 H CB 0.884 30.671 29.762 0.041 0.000 1.652 81 H HN 0.259 nan 8.280 nan 0.000 0.548 82 K N -0.070 120.472 120.400 0.237 0.000 3.069 82 K HA -0.252 4.072 4.320 0.007 0.000 0.267 82 K C 0.802 177.481 176.600 0.132 0.000 1.082 82 K CA 0.352 56.740 56.287 0.169 0.000 0.782 82 K CB -1.053 31.549 32.500 0.171 0.000 1.230 82 K HN 0.700 nan 8.250 nan 0.000 0.488 83 A N -0.039 122.853 122.820 0.121 0.000 1.968 83 A HA 0.273 4.597 4.320 0.007 0.000 0.217 83 A C 0.959 178.585 177.584 0.069 0.000 1.169 83 A CA 1.345 53.430 52.037 0.080 0.000 0.638 83 A CB 0.157 19.196 19.000 0.066 0.000 0.812 83 A HN 0.480 nan 8.150 nan 0.000 0.446 84 A N -0.817 122.049 122.820 0.076 0.000 2.331 84 A HA 0.612 4.936 4.320 0.007 0.000 0.320 84 A C -0.018 177.617 177.584 0.084 0.000 1.138 84 A CA 0.176 52.250 52.037 0.062 0.000 0.790 84 A CB 0.784 19.808 19.000 0.040 0.000 1.206 84 A HN 0.324 nan 8.150 nan 0.000 0.470 85 T N 0.464 115.060 114.554 0.070 0.000 2.950 85 T HA 0.752 5.106 4.350 0.007 0.000 0.288 85 T C -1.283 173.416 174.700 -0.003 0.000 1.035 85 T CA -0.508 61.652 62.100 0.100 0.000 1.028 85 T CB 0.767 69.710 68.868 0.125 0.000 1.109 85 T HN 1.103 nan 8.240 nan 0.000 0.514 86 F N 3.446 123.329 119.950 -0.111 0.000 2.651 86 F HA 0.608 5.139 4.527 0.006 0.000 0.329 86 F C -2.364 173.522 175.800 0.142 0.000 1.186 86 F CA -1.374 56.492 58.000 -0.224 0.000 1.046 86 F CB 1.130 40.036 39.000 -0.156 0.000 1.296 86 F HN 0.472 nan 8.300 nan 0.000 0.497 87 F N 3.879 123.203 119.950 -1.043 0.000 2.450 87 F HA 0.895 5.426 4.527 0.007 0.000 0.332 87 F C 0.565 175.692 175.800 -1.122 0.000 1.093 87 F CA -1.267 56.344 58.000 -0.648 0.000 1.003 87 F CB 1.611 40.583 39.000 -0.046 0.000 1.151 87 F HN 0.683 nan 8.300 nan 0.000 0.474 88 G N 0.238 108.843 108.800 -0.324 0.000 2.550 88 G HA2 0.430 4.394 3.960 0.007 0.000 0.293 88 G HA3 0.430 4.394 3.960 0.007 0.000 0.293 88 G C -2.248 172.845 174.900 0.322 0.000 1.402 88 G CA -0.664 44.362 45.100 -0.123 0.000 0.784 88 G HN 0.802 nan 8.290 nan 0.000 0.482 89 C N 0.470 119.990 119.300 0.366 0.000 2.382 89 C HA 0.897 5.361 4.460 0.007 0.000 0.327 89 C C 0.271 175.330 174.990 0.115 0.000 1.250 89 C CA -0.525 58.675 59.018 0.304 0.000 1.707 89 C CB -0.840 27.123 27.740 0.372 0.000 2.272 89 C HN 0.785 nan 8.230 nan 0.000 0.506 90 I N 2.801 123.358 120.570 -0.021 0.000 3.264 90 I HA 0.919 5.093 4.170 0.007 0.000 0.315 90 I C 0.145 176.186 176.117 -0.127 0.000 1.154 90 I CA -0.660 60.572 61.300 -0.112 0.000 0.962 90 I CB 1.715 39.552 38.000 -0.273 0.000 1.265 90 I HN 0.687 nan 8.210 nan 0.000 0.463 91 G N 1.294 110.033 108.800 -0.101 0.000 2.488 91 G HA2 0.638 4.602 3.960 0.007 0.000 0.318 91 G HA3 0.638 4.602 3.960 0.007 0.000 0.318 91 G C -0.560 174.293 174.900 -0.078 0.000 1.188 91 G CA -0.895 44.153 45.100 -0.086 0.000 0.944 91 G HN 0.610 nan 8.290 nan 0.000 0.495 92 I N 2.246 122.775 120.570 -0.069 0.000 2.318 92 I HA 0.252 4.426 4.170 0.007 0.000 0.285 92 I C -0.446 175.643 176.117 -0.048 0.000 1.127 92 I CA -0.319 60.947 61.300 -0.056 0.000 1.243 92 I CB -0.175 37.795 38.000 -0.050 0.000 1.498 92 I HN 0.523 nan 8.210 nan 0.000 0.535 93 D N 3.451 123.821 120.400 -0.050 0.000 2.664 93 D HA 0.184 4.829 4.640 0.007 0.000 0.292 93 D C 0.440 176.688 176.300 -0.086 0.000 1.214 93 D CA -0.677 53.282 54.000 -0.068 0.000 0.932 93 D CB 1.453 42.216 40.800 -0.062 0.000 1.420 93 D HN -0.170 nan 8.370 nan 0.000 0.471 94 K N -0.529 119.778 120.400 -0.156 0.000 2.209 94 K HA -0.029 4.295 4.320 0.007 0.000 0.204 94 K C 1.754 178.283 176.600 -0.119 0.000 1.048 94 K CA 0.732 56.913 56.287 -0.177 0.000 0.940 94 K CB -0.429 31.914 32.500 -0.261 0.000 0.729 94 K HN 0.320 nan 8.250 nan 0.000 0.451 95 F N 0.508 120.405 119.950 -0.088 0.000 2.102 95 F HA -0.065 4.466 4.527 0.008 0.000 0.298 95 F C 2.483 178.213 175.800 -0.118 0.000 1.105 95 F CA 1.356 59.301 58.000 -0.092 0.000 1.239 95 F CB -1.196 37.754 39.000 -0.084 0.000 0.991 95 F HN 0.108 nan 8.300 nan 0.000 0.474 96 G N -1.017 107.822 108.800 0.066 0.000 2.432 96 G HA2 -0.245 3.719 3.960 0.007 0.000 0.219 96 G HA3 -0.245 3.719 3.960 0.007 0.000 0.219 96 G C 1.612 176.460 174.900 -0.085 0.000 1.135 96 G CA 0.762 45.819 45.100 -0.072 0.000 0.767 96 G HN 0.223 nan 8.290 nan 0.000 0.550 97 E N 0.567 120.735 120.200 -0.053 0.000 2.058 97 E HA -0.080 4.275 4.350 0.007 0.000 0.194 97 E C 2.561 179.130 176.600 -0.053 0.000 0.997 97 E CA 0.651 57.019 56.400 -0.053 0.000 0.801 97 E CB -0.288 29.372 29.700 -0.067 0.000 0.746 97 E HN 0.504 nan 8.360 nan 0.000 0.450 98 I N 0.034 120.571 120.570 -0.055 0.000 2.179 98 I HA -0.276 3.898 4.170 0.007 0.000 0.242 98 I C 2.437 178.537 176.117 -0.028 0.000 1.088 98 I CA 0.869 62.130 61.300 -0.066 0.000 1.357 98 I CB -0.355 37.584 38.000 -0.101 0.000 1.051 98 I HN 0.150 nan 8.210 nan 0.000 0.409 99 L N 0.785 121.988 121.223 -0.033 0.000 2.013 99 L HA -0.275 4.069 4.340 0.007 0.000 0.212 99 L C 2.609 179.463 176.870 -0.027 0.000 1.073 99 L CA 1.775 56.579 54.840 -0.060 0.000 0.753 99 L CB -0.355 41.599 42.059 -0.175 0.000 0.890 99 L HN 0.201 nan 8.230 nan 0.000 0.432 100 K N -0.952 119.426 120.400 -0.037 0.000 2.211 100 K HA -0.236 4.088 4.320 0.007 0.000 0.204 100 K C 2.168 178.808 176.600 0.066 0.000 1.047 100 K CA 1.288 57.630 56.287 0.091 0.000 0.935 100 K CB -0.105 32.435 32.500 0.068 0.000 0.728 100 K HN 0.239 nan 8.250 nan 0.000 0.452 101 R N 0.704 121.212 120.500 0.013 0.000 2.057 101 R HA -0.065 4.279 4.340 0.007 0.000 0.224 101 R C 1.965 178.250 176.300 -0.024 0.000 1.136 101 R CA 1.090 57.184 56.100 -0.010 0.000 0.968 101 R CB 0.042 30.326 30.300 -0.027 0.000 0.863 101 R HN -0.188 nan 8.270 nan 0.000 0.433 102 K N 0.747 121.138 120.400 -0.016 0.000 2.211 102 K HA -0.050 4.274 4.320 0.007 0.000 0.204 102 K C 1.602 178.164 176.600 -0.063 0.000 1.047 102 K CA 1.645 57.913 56.287 -0.031 0.000 0.935 102 K CB -0.377 32.133 32.500 0.016 0.000 0.728 102 K HN 0.345 nan 8.250 nan 0.000 0.452 103 A N -0.207 122.601 122.820 -0.021 0.000 1.898 103 A HA 0.111 4.435 4.320 0.007 0.000 0.214 103 A C 2.275 179.814 177.584 -0.074 0.000 1.183 103 A CA 1.486 53.508 52.037 -0.025 0.000 0.622 103 A CB -0.656 18.398 19.000 0.091 0.000 0.824 103 A HN 0.278 nan 8.150 nan 0.000 0.444 104 A N -0.039 122.747 122.820 -0.055 0.000 1.969 104 A HA -0.085 4.239 4.320 0.007 0.000 0.218 104 A C 1.530 178.982 177.584 -0.219 0.000 1.169 104 A CA 1.291 53.275 52.037 -0.088 0.000 0.635 104 A CB -0.415 18.563 19.000 -0.036 0.000 0.810 104 A HN 0.568 nan 8.150 nan 0.000 0.445 105 E N -0.645 119.432 120.200 -0.205 0.000 2.322 105 E HA 0.310 4.664 4.350 0.007 0.000 0.195 105 E C 0.507 176.852 176.600 -0.426 0.000 1.198 105 E CA 0.238 56.466 56.400 -0.286 0.000 1.132 105 E CB -0.133 29.470 29.700 -0.162 0.000 1.213 105 E HN 0.567 nan 8.360 nan 0.000 0.450 106 A N -0.279 122.224 122.820 -0.529 0.000 2.716 106 A HA 0.094 4.419 4.320 0.007 0.000 0.252 106 A C -0.006 177.322 177.584 -0.426 0.000 1.144 106 A CA -0.424 51.346 52.037 -0.446 0.000 0.995 106 A CB 0.094 18.964 19.000 -0.216 0.000 1.252 106 A HN 0.423 nan 8.150 nan 0.000 0.593 107 H N -1.418 117.550 119.070 -0.170 0.000 3.010 107 H HA -0.158 4.403 4.556 0.007 0.000 0.272 107 H C 0.114 175.403 175.328 -0.066 0.000 1.151 107 H CA 0.938 56.852 56.048 -0.225 0.000 1.159 107 H CB -2.306 27.063 29.762 -0.655 0.000 1.295 107 H HN 0.312 nan 8.280 nan 0.000 0.344 108 V N 1.687 121.588 119.914 -0.022 0.000 2.530 108 V HA 0.056 4.180 4.120 0.007 0.000 0.282 108 V C 0.966 177.102 176.094 0.070 0.000 1.048 108 V CA -0.146 62.172 62.300 0.030 0.000 0.997 108 V CB 1.733 33.549 31.823 -0.011 0.000 0.987 108 V HN 0.159 nan 8.190 nan 0.000 0.477 109 D N 4.342 124.822 120.400 0.133 0.000 2.483 109 D HA 0.445 5.089 4.640 0.007 0.000 0.220 109 D C 0.151 176.611 176.300 0.268 0.000 1.173 109 D CA 0.010 54.131 54.000 0.201 0.000 0.964 109 D CB 0.596 41.567 40.800 0.285 0.000 1.046 109 D HN 0.704 nan 8.370 nan 0.000 0.517 110 A N 3.701 126.578 122.820 0.095 0.000 2.310 110 A HA 0.572 4.897 4.320 0.007 0.000 0.299 110 A C -0.763 176.683 177.584 -0.230 0.000 1.147 110 A CA -0.458 51.581 52.037 0.004 0.000 0.818 110 A CB 0.482 19.425 19.000 -0.094 0.000 1.096 110 A HN 0.669 nan 8.150 nan 0.000 0.495 111 H N 0.629 119.611 119.070 -0.146 0.000 3.177 111 H HA 0.413 4.973 4.556 0.007 0.000 0.314 111 H C -1.657 173.549 175.328 -0.202 0.000 1.059 111 H CA -0.105 55.907 56.048 -0.061 0.000 1.515 111 H CB 0.530 30.334 29.762 0.069 0.000 1.672 111 H HN 0.622 nan 8.280 nan 0.000 0.514 112 Y N 0.839 121.232 120.300 0.154 0.000 2.376 112 Y HA 0.191 4.745 4.550 0.007 0.000 0.325 112 Y C -0.185 175.650 175.900 -0.108 0.000 1.199 112 Y CA -0.836 57.269 58.100 0.008 0.000 1.206 112 Y CB 0.753 39.243 38.460 0.049 0.000 1.229 112 Y HN 0.539 nan 8.280 nan 0.000 0.480 113 Y N 2.684 122.837 120.300 -0.244 0.000 2.425 113 Y HA 0.330 4.884 4.550 0.007 0.000 0.347 113 Y C -0.391 175.509 175.900 0.000 0.000 0.976 113 Y CA -1.370 56.593 58.100 -0.228 0.000 1.190 113 Y CB 0.019 38.260 38.460 -0.365 0.000 1.136 113 Y HN 0.640 nan 8.280 nan 0.000 0.517 114 E N 4.581 124.677 120.200 -0.173 0.000 2.277 114 E HA 0.435 4.789 4.350 0.007 0.000 0.274 114 E C -0.931 175.420 176.600 -0.416 0.000 1.022 114 E CA -0.586 55.675 56.400 -0.233 0.000 0.853 114 E CB 1.125 30.790 29.700 -0.059 0.000 1.086 114 E HN 0.707 nan 8.360 nan 0.000 0.397 115 Q N 0.739 120.345 119.800 -0.323 0.000 2.738 115 Q HA 0.265 4.609 4.340 0.007 0.000 0.301 115 Q C -0.451 175.467 176.000 -0.136 0.000 0.901 115 Q CA -0.851 54.796 55.803 -0.260 0.000 0.756 115 Q CB 0.207 28.715 28.738 -0.383 0.000 1.463 115 Q HN 0.392 nan 8.270 nan 0.000 0.432 116 N N 0.049 118.698 118.700 -0.085 0.000 2.499 116 N HA -0.049 4.695 4.740 0.007 0.000 0.182 116 N C 1.151 176.643 175.510 -0.030 0.000 1.034 116 N CA 0.936 53.957 53.050 -0.047 0.000 0.882 116 N CB -0.311 38.159 38.487 -0.029 0.000 1.125 116 N HN 0.822 nan 8.380 nan 0.000 0.436 117 E N 0.415 120.601 120.200 -0.024 0.000 2.149 117 E HA -0.242 4.112 4.350 0.007 0.000 0.215 117 E C -0.118 176.482 176.600 -0.001 0.000 1.055 117 E CA 1.519 57.915 56.400 -0.006 0.000 0.870 117 E CB 0.094 29.795 29.700 0.002 0.000 0.764 117 E HN 0.523 nan 8.360 nan 0.000 0.463 118 Q N -0.399 119.394 119.800 -0.011 0.000 2.433 118 Q HA 0.403 4.747 4.340 0.007 0.000 0.279 118 Q C -2.461 173.534 176.000 -0.008 0.000 1.105 118 Q CA -2.134 53.668 55.803 -0.001 0.000 0.815 118 Q CB 2.353 31.094 28.738 0.005 0.000 1.403 118 Q HN 0.142 nan 8.270 nan 0.000 0.435 119 P HA 0.083 nan 4.420 nan 0.000 0.277 119 P C -0.572 176.716 177.300 -0.020 0.000 1.271 119 P CA -0.293 62.815 63.100 0.013 0.000 0.795 119 P CB 0.429 32.159 31.700 0.050 0.000 1.101 120 T N 0.551 115.101 114.554 -0.006 0.000 2.851 120 T HA 0.335 4.690 4.350 0.007 0.000 0.298 120 T C 0.971 175.579 174.700 -0.153 0.000 0.977 120 T CA 0.179 62.241 62.100 -0.063 0.000 1.126 120 T CB 0.120 68.967 68.868 -0.035 0.000 0.916 120 T HN 0.501 nan 8.240 nan 0.000 0.529 121 G N 1.923 110.626 108.800 -0.161 0.000 2.699 121 G HA2 0.488 4.452 3.960 0.007 0.000 0.246 121 G HA3 0.488 4.452 3.960 0.007 0.000 0.246 121 G C -0.050 174.636 174.900 -0.357 0.000 1.219 121 G CA -0.183 44.776 45.100 -0.235 0.000 0.866 121 G HN 0.976 nan 8.290 nan 0.000 0.572 122 T N -3.596 110.702 114.554 -0.427 0.000 3.128 122 T HA 0.381 4.736 4.350 0.007 0.000 0.363 122 T C -1.093 173.381 174.700 -0.375 0.000 1.610 122 T CA -0.840 60.966 62.100 -0.491 0.000 1.126 122 T CB 0.844 69.219 68.868 -0.822 0.000 1.416 122 T HN 0.965 nan 8.240 nan 0.000 0.480 123 C N 2.590 121.737 119.300 -0.256 0.000 2.493 123 C HA 0.941 5.406 4.460 0.007 0.000 0.326 123 C C 0.229 175.143 174.990 -0.127 0.000 1.200 123 C CA 0.184 59.111 59.018 -0.152 0.000 1.739 123 C CB 0.138 27.799 27.740 -0.132 0.000 2.300 123 C HN 1.354 nan 8.230 nan 0.000 0.500 124 A N 3.779 126.558 122.820 -0.068 0.000 2.310 124 A HA 0.749 5.073 4.320 0.007 0.000 0.304 124 A C -0.194 177.333 177.584 -0.094 0.000 1.231 124 A CA -0.165 51.833 52.037 -0.066 0.000 0.799 124 A CB 0.632 19.639 19.000 0.011 0.000 1.162 124 A HN 1.620 nan 8.150 nan 0.000 0.486 125 A N 1.753 124.494 122.820 -0.131 0.000 2.343 125 A HA 0.480 4.804 4.320 0.007 0.000 0.305 125 A C -0.030 177.479 177.584 -0.124 0.000 1.308 125 A CA -0.209 51.755 52.037 -0.122 0.000 0.949 125 A CB -0.623 18.291 19.000 -0.143 0.000 1.148 125 A HN 0.884 nan 8.150 nan 0.000 0.545 126 C N 5.096 124.341 119.300 -0.091 0.000 2.185 126 C HA 0.403 4.867 4.460 0.007 0.000 0.357 126 C C 0.392 175.349 174.990 -0.055 0.000 1.053 126 C CA -0.654 58.315 59.018 -0.083 0.000 1.552 126 C CB -2.199 25.523 27.740 -0.031 0.000 1.679 126 C HN 0.690 nan 8.230 nan 0.000 0.453 127 I N 1.610 122.141 120.570 -0.065 0.000 2.365 127 I HA 0.379 4.553 4.170 0.007 0.000 0.291 127 I C 1.094 177.204 176.117 -0.012 0.000 1.004 127 I CA 0.090 61.369 61.300 -0.035 0.000 1.311 127 I CB 1.003 38.979 38.000 -0.039 0.000 1.401 127 I HN 0.494 nan 8.210 nan 0.000 0.491 128 T N 0.715 115.272 114.554 0.004 0.000 3.174 128 T HA 0.498 4.852 4.350 0.007 0.000 0.269 128 T C 1.083 175.793 174.700 0.016 0.000 1.017 128 T CA 0.066 62.179 62.100 0.022 0.000 0.899 128 T CB 0.452 69.338 68.868 0.031 0.000 1.077 128 T HN 1.145 nan 8.240 nan 0.000 0.552 129 G N 2.471 111.275 108.800 0.007 0.000 4.365 129 G HA2 -0.250 3.714 3.960 0.007 0.000 0.214 129 G HA3 -0.250 3.714 3.960 0.007 0.000 0.214 129 G C 0.164 175.067 174.900 0.005 0.000 1.450 129 G CA 0.107 45.210 45.100 0.005 0.000 0.937 129 G HN 0.554 nan 8.290 nan 0.000 0.625 130 D N 2.836 123.242 120.400 0.009 0.000 2.894 130 D HA 0.415 5.059 4.640 0.007 0.000 0.248 130 D C 0.394 176.699 176.300 0.008 0.000 1.291 130 D CA 0.217 54.222 54.000 0.009 0.000 0.840 130 D CB -0.100 40.707 40.800 0.011 0.000 1.044 130 D HN 0.566 nan 8.370 nan 0.000 0.484 131 N N -0.044 118.659 118.700 0.004 0.000 3.020 131 N HA 0.413 5.158 4.740 0.007 0.000 0.248 131 N C -0.833 174.674 175.510 -0.006 0.000 1.480 131 N CA -0.795 52.256 53.050 0.002 0.000 0.874 131 N CB 1.801 40.292 38.487 0.006 0.000 1.433 131 N HN -0.150 nan 8.380 nan 0.000 0.530 132 R N 0.242 120.737 120.500 -0.009 0.000 2.928 132 R HA 0.257 4.601 4.340 0.007 0.000 0.248 132 R C -1.369 174.918 176.300 -0.022 0.000 1.796 132 R CA -0.420 55.668 56.100 -0.019 0.000 1.477 132 R CB 1.270 31.561 30.300 -0.016 0.000 1.484 132 R HN 0.476 nan 8.270 nan 0.000 0.623 133 S N 3.698 119.383 115.700 -0.024 0.000 2.405 133 S HA 0.340 4.815 4.470 0.007 0.000 0.291 133 S C 0.182 174.752 174.600 -0.050 0.000 1.137 133 S CA -0.463 57.718 58.200 -0.031 0.000 1.061 133 S CB 0.145 63.333 63.200 -0.019 0.000 1.001 133 S HN 0.429 nan 8.310 nan 0.000 0.507 134 L N 5.426 126.614 121.223 -0.058 0.000 2.296 134 L HA 0.554 4.898 4.340 0.007 0.000 0.286 134 L C -1.023 175.791 176.870 -0.095 0.000 1.023 134 L CA -0.921 53.876 54.840 -0.072 0.000 0.812 134 L CB 1.403 43.424 42.059 -0.064 0.000 1.223 134 L HN 0.565 nan 8.230 nan 0.000 0.421 135 I N 3.253 123.766 120.570 -0.096 0.000 2.354 135 I HA 0.479 4.654 4.170 0.007 0.000 0.286 135 I C 0.265 176.358 176.117 -0.039 0.000 1.007 135 I CA -0.254 60.974 61.300 -0.119 0.000 1.167 135 I CB 1.685 39.581 38.000 -0.172 0.000 1.320 135 I HN 0.513 nan 8.210 nan 0.000 0.458 136 A N 5.509 128.285 122.820 -0.073 0.000 2.288 136 A HA 0.586 4.911 4.320 0.007 0.000 0.320 136 A C -0.244 177.318 177.584 -0.036 0.000 1.217 136 A CA -0.557 51.437 52.037 -0.070 0.000 0.840 136 A CB 0.470 19.398 19.000 -0.120 0.000 1.179 136 A HN 0.775 nan 8.150 nan 0.000 0.504 137 N N 3.645 122.313 118.700 -0.052 0.000 2.569 137 N HA 0.292 5.036 4.740 0.007 0.000 0.254 137 N C 0.411 175.847 175.510 -0.122 0.000 1.004 137 N CA -0.456 52.571 53.050 -0.039 0.000 0.904 137 N CB 0.773 39.274 38.487 0.024 0.000 1.165 137 N HN 0.649 nan 8.380 nan 0.000 0.513 138 L N 3.400 124.582 121.223 -0.069 0.000 2.017 138 L HA -0.162 4.182 4.340 0.007 0.000 0.208 138 L C 1.903 178.749 176.870 -0.040 0.000 1.073 138 L CA 1.567 56.376 54.840 -0.052 0.000 0.745 138 L CB -0.816 41.232 42.059 -0.018 0.000 0.894 138 L HN 0.769 nan 8.230 nan 0.000 0.432 139 A N 0.141 122.947 122.820 -0.023 0.000 5.251 139 A HA -0.483 3.842 4.320 0.007 0.000 0.334 139 A C 1.988 179.578 177.584 0.011 0.000 1.764 139 A CA 2.373 54.404 52.037 -0.011 0.000 0.708 139 A CB -2.021 16.952 19.000 -0.045 0.000 1.420 139 A HN 0.469 nan 8.150 nan 0.000 0.394 140 A N -1.343 121.474 122.820 -0.006 0.000 1.948 140 A HA 0.169 4.493 4.320 0.007 0.000 0.220 140 A C 2.703 180.330 177.584 0.071 0.000 1.177 140 A CA 3.207 55.249 52.037 0.008 0.000 0.636 140 A CB -1.331 17.649 19.000 -0.034 0.000 0.815 140 A HN 2.412 nan 8.150 nan 0.000 0.449 141 A N -0.237 122.627 122.820 0.073 0.000 2.076 141 A HA -0.186 4.138 4.320 0.007 0.000 0.220 141 A C 1.829 179.538 177.584 0.209 0.000 1.160 141 A CA 1.535 53.663 52.037 0.152 0.000 0.653 141 A CB -0.670 18.402 19.000 0.120 0.000 0.801 141 A HN 0.739 nan 8.150 nan 0.000 0.455 142 N N -1.149 117.637 118.700 0.143 0.000 2.270 142 N HA 0.008 4.752 4.740 0.007 0.000 0.198 142 N C 0.220 175.818 175.510 0.146 0.000 1.117 142 N CA 0.298 53.427 53.050 0.131 0.000 0.845 142 N CB 0.066 38.601 38.487 0.080 0.000 0.980 142 N HN 0.392 nan 8.380 nan 0.000 0.486 143 C N 0.496 119.907 119.300 0.184 0.000 3.000 143 C HA 0.230 4.695 4.460 0.007 0.000 0.286 143 C C 0.291 175.472 174.990 0.318 0.000 1.343 143 C CA -0.806 58.324 59.018 0.187 0.000 1.742 143 C CB -2.148 25.660 27.740 0.114 0.000 2.200 143 C HN 0.401 nan 8.230 nan 0.000 0.621 144 Y N 3.067 123.521 120.300 0.257 0.000 2.810 144 Y HA 0.194 4.748 4.550 0.007 0.000 0.332 144 Y C 0.284 176.320 175.900 0.227 0.000 1.243 144 Y CA 1.080 59.390 58.100 0.350 0.000 1.537 144 Y CB 0.343 39.037 38.460 0.390 0.000 1.265 144 Y HN 0.071 nan 8.280 nan 0.000 0.572 145 K N 6.512 126.643 120.400 -0.450 0.000 2.413 145 K HA 0.149 4.474 4.320 0.007 0.000 0.257 145 K C 0.438 176.654 176.600 -0.640 0.000 0.946 145 K CA -0.662 55.379 56.287 -0.410 0.000 0.823 145 K CB 1.577 33.889 32.500 -0.313 0.000 1.109 145 K HN 0.783 nan 8.250 nan 0.000 0.427 146 K N 1.520 121.769 120.400 -0.252 0.000 2.155 146 K HA -0.057 4.268 4.320 0.007 0.000 0.203 146 K C 0.490 176.983 176.600 -0.179 0.000 1.052 146 K CA 1.413 57.632 56.287 -0.112 0.000 0.948 146 K CB 0.182 32.736 32.500 0.090 0.000 0.728 146 K HN 0.450 nan 8.250 nan 0.000 0.448 147 E N 1.357 121.444 120.200 -0.188 0.000 2.347 147 E HA -0.115 4.239 4.350 0.007 0.000 0.196 147 E C 0.905 177.384 176.600 -0.201 0.000 1.008 147 E CA 1.059 57.358 56.400 -0.169 0.000 0.852 147 E CB 0.070 29.696 29.700 -0.123 0.000 0.783 147 E HN 0.558 nan 8.360 nan 0.000 0.505 148 K N -0.772 119.446 120.400 -0.305 0.000 2.438 148 K HA 0.191 4.515 4.320 0.007 0.000 0.205 148 K C 0.897 177.280 176.600 -0.361 0.000 1.033 148 K CA -0.035 56.064 56.287 -0.313 0.000 1.089 148 K CB 0.554 32.857 32.500 -0.329 0.000 0.857 148 K HN 0.076 nan 8.250 nan 0.000 0.522 149 H N -0.089 118.705 119.070 -0.460 0.000 1.719 149 H HA 0.099 4.659 4.556 0.007 0.000 0.154 149 H C 1.208 176.446 175.328 -0.151 0.000 1.014 149 H CA 0.105 55.932 56.048 -0.368 0.000 1.028 149 H CB 0.532 29.953 29.762 -0.568 0.000 0.866 149 H HN 0.149 nan 8.280 nan 0.000 0.314 150 L N 1.966 123.175 121.223 -0.024 0.000 2.179 150 L HA 0.042 4.386 4.340 0.007 0.000 0.208 150 L C 1.304 178.203 176.870 0.048 0.000 1.096 150 L CA 1.752 56.729 54.840 0.228 0.000 0.779 150 L CB -0.342 42.014 42.059 0.495 0.000 0.922 150 L HN 0.146 nan 8.230 nan 0.000 0.443 151 D N 0.070 120.397 120.400 -0.121 0.000 2.269 151 D HA 0.004 4.648 4.640 0.007 0.000 0.208 151 D C 0.788 176.998 176.300 -0.149 0.000 0.963 151 D CA 0.527 54.393 54.000 -0.224 0.000 0.864 151 D CB -0.198 40.469 40.800 -0.222 0.000 0.936 151 D HN 0.303 nan 8.370 nan 0.000 0.505 152 L N 1.835 122.983 121.223 -0.125 0.000 2.499 152 L HA 0.003 4.348 4.340 0.007 0.000 0.273 152 L C 1.992 178.855 176.870 -0.012 0.000 1.195 152 L CA -0.228 54.556 54.840 -0.093 0.000 0.882 152 L CB 0.609 42.586 42.059 -0.138 0.000 1.133 152 L HN -0.076 nan 8.230 nan 0.000 0.483 153 E N 4.619 124.821 120.200 0.003 0.000 2.095 153 E HA -0.335 4.019 4.350 0.007 0.000 0.212 153 E C 1.815 178.438 176.600 0.038 0.000 1.044 153 E CA 2.794 59.221 56.400 0.044 0.000 0.857 153 E CB 0.055 29.765 29.700 0.017 0.000 0.764 153 E HN 0.826 nan 8.360 nan 0.000 0.462 154 K N 0.027 120.423 120.400 -0.007 0.000 2.097 154 K HA -0.141 4.183 4.320 0.007 0.000 0.206 154 K C 1.764 178.338 176.600 -0.044 0.000 1.049 154 K CA 1.993 58.267 56.287 -0.022 0.000 0.933 154 K CB -0.351 32.138 32.500 -0.019 0.000 0.717 154 K HN 0.126 nan 8.250 nan 0.000 0.442 155 N N 0.095 118.748 118.700 -0.078 0.000 2.251 155 N HA -0.092 4.652 4.740 0.007 0.000 0.181 155 N C 1.392 176.992 175.510 0.150 0.000 1.019 155 N CA 0.883 53.899 53.050 -0.057 0.000 0.862 155 N CB -0.324 37.879 38.487 -0.474 0.000 0.992 155 N HN 0.298 nan 8.380 nan 0.000 0.429 156 W N 1.720 122.980 121.300 -0.067 0.000 2.387 156 W HA -0.084 4.580 4.660 0.007 0.000 0.272 156 W C 1.097 177.527 176.519 -0.148 0.000 1.224 156 W CA 0.977 58.257 57.345 -0.108 0.000 1.210 156 W CB -0.019 29.361 29.460 -0.134 0.000 1.125 156 W HN 0.170 nan 8.180 nan 0.000 0.572 157 M N -0.043 119.469 119.600 -0.147 0.000 2.476 157 M HA -0.164 4.321 4.480 0.007 0.000 0.262 157 M C 1.898 178.038 176.300 -0.266 0.000 1.079 157 M CA 0.966 56.140 55.300 -0.210 0.000 1.104 157 M CB -0.383 32.170 32.600 -0.078 0.000 1.409 157 M HN -0.057 nan 8.290 nan 0.000 0.467 158 L N -0.833 120.245 121.223 -0.242 0.000 2.270 158 L HA -0.065 4.279 4.340 0.007 0.000 0.210 158 L C 2.188 178.804 176.870 -0.423 0.000 1.104 158 L CA 0.333 55.041 54.840 -0.220 0.000 0.804 158 L CB -0.322 41.688 42.059 -0.083 0.000 0.937 158 L HN 0.097 nan 8.230 nan 0.000 0.450 159 V N -0.474 118.973 119.914 -0.780 0.000 2.667 159 V HA -0.170 3.955 4.120 0.007 0.000 0.252 159 V C 2.239 177.835 176.094 -0.830 0.000 1.065 159 V CA 1.320 62.919 62.300 -1.169 0.000 1.083 159 V CB -0.440 30.223 31.823 -1.933 0.000 0.692 159 V HN 0.450 nan 8.190 nan 0.000 0.468 160 E N 0.141 119.906 120.200 -0.725 0.000 2.107 160 E HA -0.125 4.229 4.350 0.007 0.000 0.191 160 E C 2.104 178.578 176.600 -0.210 0.000 0.982 160 E CA 0.613 56.772 56.400 -0.402 0.000 0.809 160 E CB -0.138 29.361 29.700 -0.335 0.000 0.756 160 E HN 0.488 nan 8.360 nan 0.000 0.459 161 K N 0.810 121.093 120.400 -0.196 0.000 2.360 161 K HA -0.008 4.316 4.320 0.007 0.000 0.201 161 K C 0.876 177.432 176.600 -0.074 0.000 1.046 161 K CA 0.294 56.519 56.287 -0.104 0.000 0.945 161 K CB -0.093 32.357 32.500 -0.082 0.000 0.750 161 K HN -0.005 nan 8.250 nan 0.000 0.464 162 A N 1.427 124.186 122.820 -0.102 0.000 2.354 162 A HA 0.273 4.597 4.320 0.007 0.000 0.269 162 A C 0.625 178.208 177.584 -0.003 0.000 1.109 162 A CA -0.228 51.787 52.037 -0.037 0.000 0.800 162 A CB 0.520 19.499 19.000 -0.034 0.000 1.045 162 A HN 0.042 nan 8.150 nan 0.000 0.489 163 R N 0.505 121.023 120.500 0.030 0.000 2.476 163 R HA 0.346 4.690 4.340 0.007 0.000 0.276 163 R C -0.895 175.449 176.300 0.074 0.000 0.941 163 R CA 0.142 56.268 56.100 0.043 0.000 1.088 163 R CB 0.182 30.499 30.300 0.028 0.000 1.216 163 R HN 0.411 nan 8.270 nan 0.000 0.533 164 V N 0.270 120.241 119.914 0.095 0.000 2.817 164 V HA 0.337 4.461 4.120 0.007 0.000 0.303 164 V C -0.947 175.245 176.094 0.164 0.000 1.151 164 V CA -0.911 61.465 62.300 0.125 0.000 0.929 164 V CB 2.843 34.730 31.823 0.107 0.000 1.030 164 V HN 0.074 nan 8.190 nan 0.000 0.427 165 C N 4.459 123.875 119.300 0.193 0.000 2.455 165 C HA 0.795 5.259 4.460 0.007 0.000 0.320 165 C C -0.973 174.060 174.990 0.072 0.000 1.226 165 C CA -0.874 58.283 59.018 0.232 0.000 1.569 165 C CB 1.246 29.241 27.740 0.425 0.000 2.200 165 C HN 0.845 nan 8.230 nan 0.000 0.491 166 Y N 3.040 123.278 120.300 -0.102 0.000 2.433 166 Y HA 0.801 5.355 4.550 0.007 0.000 0.337 166 Y C -1.189 174.620 175.900 -0.152 0.000 1.026 166 Y CA -1.232 56.754 58.100 -0.190 0.000 1.037 166 Y CB 0.801 39.198 38.460 -0.105 0.000 1.245 166 Y HN 0.662 nan 8.280 nan 0.000 0.443 167 I N 5.696 125.764 120.570 -0.836 0.000 2.512 167 I HA 0.610 4.784 4.170 0.007 0.000 0.287 167 I C -0.285 175.380 176.117 -0.752 0.000 1.069 167 I CA -1.231 59.687 61.300 -0.637 0.000 1.056 167 I CB 1.877 39.811 38.000 -0.111 0.000 1.229 167 I HN 0.852 nan 8.210 nan 0.000 0.429 168 A N 3.692 126.125 122.820 -0.644 0.000 2.445 168 A HA 0.439 4.763 4.320 0.007 0.000 0.242 168 A C 1.380 178.873 177.584 -0.152 0.000 1.075 168 A CA 0.382 52.212 52.037 -0.345 0.000 0.777 168 A CB 0.312 19.238 19.000 -0.123 0.000 1.013 168 A HN 1.013 nan 8.150 nan 0.000 0.493 169 G N 0.023 108.699 108.800 -0.206 0.000 2.598 169 G HA2 -0.027 3.937 3.960 0.007 0.000 0.215 169 G HA3 -0.027 3.937 3.960 0.007 0.000 0.215 169 G C 0.778 175.613 174.900 -0.109 0.000 1.131 169 G CA 0.518 45.529 45.100 -0.148 0.000 0.785 169 G HN 0.603 nan 8.290 nan 0.000 0.539 170 F N -0.234 119.694 119.950 -0.037 0.000 2.373 170 F HA 0.086 4.616 4.527 0.005 0.000 0.300 170 F C 1.884 177.694 175.800 0.016 0.000 1.080 170 F CA -0.241 57.744 58.000 -0.024 0.000 1.417 170 F CB -0.432 38.609 39.000 0.069 0.000 1.070 170 F HN 0.223 nan 8.300 nan 0.000 0.546 171 F N -0.197 119.801 119.950 0.079 0.000 2.710 171 F HA 0.059 4.590 4.527 0.007 0.000 0.298 171 F C 1.700 177.502 175.800 0.005 0.000 1.137 171 F CA 0.633 58.656 58.000 0.038 0.000 1.444 171 F CB -0.418 38.586 39.000 0.005 0.000 1.111 171 F HN -0.137 nan 8.300 nan 0.000 0.580 172 L N -0.194 120.972 121.223 -0.096 0.000 2.275 172 L HA -0.147 4.197 4.340 0.007 0.000 0.215 172 L C 2.431 179.146 176.870 -0.258 0.000 1.119 172 L CA 1.532 56.275 54.840 -0.161 0.000 0.790 172 L CB -0.947 41.058 42.059 -0.090 0.000 0.919 172 L HN 0.241 nan 8.230 nan 0.000 0.443 173 T N -4.403 109.935 114.554 -0.359 0.000 3.113 173 T HA 0.002 4.356 4.350 0.007 0.000 0.263 173 T C 1.425 176.054 174.700 -0.118 0.000 1.143 173 T CA 0.705 62.590 62.100 -0.358 0.000 1.090 173 T CB 0.057 68.750 68.868 -0.292 0.000 0.922 173 T HN 0.101 nan 8.240 nan 0.000 0.521 174 V N -0.445 119.325 119.914 -0.240 0.000 2.840 174 V HA 0.406 4.530 4.120 0.007 0.000 0.234 174 V C 0.947 176.868 176.094 -0.288 0.000 1.159 174 V CA 0.390 62.543 62.300 -0.245 0.000 1.194 174 V CB 0.657 32.260 31.823 -0.368 0.000 0.971 174 V HN 0.466 nan 8.190 nan 0.000 0.494 175 S N 0.546 115.902 115.700 -0.574 0.000 2.571 175 S HA 0.399 4.873 4.470 0.007 0.000 0.238 175 S C -2.227 172.243 174.600 -0.217 0.000 1.153 175 S CA -0.923 57.087 58.200 -0.317 0.000 1.141 175 S CB 1.737 64.837 63.200 -0.166 0.000 1.133 175 S HN 0.145 nan 8.310 nan 0.000 0.464 176 P HA -0.013 nan 4.420 nan 0.000 0.220 176 P C 1.219 178.525 177.300 0.011 0.000 1.152 176 P CA 0.664 63.756 63.100 -0.013 0.000 0.812 176 P CB 0.316 32.028 31.700 0.021 0.000 0.792 177 E N 0.728 120.934 120.200 0.011 0.000 2.118 177 E HA -0.164 4.190 4.350 0.007 0.000 0.195 177 E C 2.124 178.748 176.600 0.041 0.000 0.992 177 E CA 1.798 58.205 56.400 0.012 0.000 0.804 177 E CB -0.612 29.095 29.700 0.011 0.000 0.741 177 E HN 0.171 nan 8.360 nan 0.000 0.458 178 S N -1.355 114.407 115.700 0.103 0.000 2.458 178 S HA 0.005 4.480 4.470 0.007 0.000 0.223 178 S C 1.957 176.711 174.600 0.256 0.000 1.019 178 S CA 0.633 58.958 58.200 0.207 0.000 0.937 178 S CB -0.128 63.294 63.200 0.369 0.000 0.788 178 S HN 0.133 nan 8.310 nan 0.000 0.511 179 V N 2.388 122.439 119.914 0.227 0.000 2.287 179 V HA -0.143 3.981 4.120 0.007 0.000 0.248 179 V C 2.587 178.737 176.094 0.094 0.000 1.053 179 V CA 1.999 64.446 62.300 0.246 0.000 1.027 179 V CB -0.861 31.079 31.823 0.195 0.000 0.646 179 V HN 0.477 nan 8.190 nan 0.000 0.447 180 L N -0.286 120.936 121.223 -0.003 0.000 1.989 180 L HA -0.267 4.077 4.340 0.007 0.000 0.211 180 L C 2.686 179.494 176.870 -0.104 0.000 1.071 180 L CA 2.154 56.907 54.840 -0.145 0.000 0.749 180 L CB -0.601 41.371 42.059 -0.144 0.000 0.890 180 L HN 0.319 nan 8.230 nan 0.000 0.431 181 K N -0.321 120.077 120.400 -0.003 0.000 2.113 181 K HA -0.199 4.125 4.320 0.007 0.000 0.208 181 K C 1.856 178.558 176.600 0.170 0.000 1.047 181 K CA 1.711 58.011 56.287 0.023 0.000 0.928 181 K CB 0.032 32.470 32.500 -0.103 0.000 0.716 181 K HN 0.164 nan 8.250 nan 0.000 0.446 182 V N 0.531 120.574 119.914 0.215 0.000 2.407 182 V HA -0.143 3.981 4.120 0.007 0.000 0.245 182 V C 2.351 178.489 176.094 0.074 0.000 1.041 182 V CA 1.687 64.165 62.300 0.296 0.000 1.040 182 V CB -0.486 31.576 31.823 0.398 0.000 0.671 182 V HN 0.415 nan 8.190 nan 0.000 0.455 183 A N -0.355 122.265 122.820 -0.333 0.000 1.845 183 A HA -0.300 4.024 4.320 0.007 0.000 0.215 183 A C 2.182 179.643 177.584 -0.205 0.000 1.195 183 A CA 2.189 53.729 52.037 -0.827 0.000 0.616 183 A CB -1.150 17.224 19.000 -1.044 0.000 0.832 183 A HN 0.720 nan 8.150 nan 0.000 0.443 184 H N -1.854 117.006 119.070 -0.351 0.000 2.292 184 H HA -0.332 4.229 4.556 0.007 0.000 0.292 184 H C 2.165 177.530 175.328 0.061 0.000 1.100 184 H CA 2.238 58.187 56.048 -0.166 0.000 1.238 184 H CB -0.211 29.414 29.762 -0.228 0.000 1.355 184 H HN 0.713 nan 8.280 nan 0.000 0.484 185 H N 0.019 119.083 119.070 -0.010 0.000 2.422 185 H HA -0.085 4.475 4.556 0.007 0.000 0.298 185 H C 2.169 177.523 175.328 0.045 0.000 1.098 185 H CA 1.629 57.668 56.048 -0.014 0.000 1.315 185 H CB -0.307 29.539 29.762 0.140 0.000 1.382 185 H HN 0.481 nan 8.280 nan 0.000 0.523 186 A N -0.509 122.379 122.820 0.113 0.000 1.930 186 A HA -0.168 4.156 4.320 0.007 0.000 0.217 186 A C 2.604 180.225 177.584 0.061 0.000 1.175 186 A CA 1.709 53.814 52.037 0.114 0.000 0.627 186 A CB -1.070 18.089 19.000 0.264 0.000 0.815 186 A HN 0.571 nan 8.150 nan 0.000 0.443 187 S N -0.076 115.693 115.700 0.114 0.000 2.349 187 S HA -0.218 4.256 4.470 0.007 0.000 0.216 187 S C 1.859 176.482 174.600 0.038 0.000 1.033 187 S CA 1.634 59.910 58.200 0.128 0.000 1.021 187 S CB -0.552 62.815 63.200 0.278 0.000 0.968 187 S HN 0.517 nan 8.310 nan 0.000 0.426 188 E N 2.033 122.235 120.200 0.003 0.000 2.136 188 E HA -0.150 4.204 4.350 0.007 0.000 0.202 188 E C 1.162 177.682 176.600 -0.132 0.000 1.019 188 E CA 1.291 57.643 56.400 -0.080 0.000 0.819 188 E CB -0.684 28.907 29.700 -0.183 0.000 0.739 188 E HN 0.667 nan 8.360 nan 0.000 0.458 189 N N 0.970 119.534 118.700 -0.227 0.000 2.273 189 N HA -0.023 4.721 4.740 0.007 0.000 0.231 189 N C -0.222 175.239 175.510 -0.081 0.000 1.134 189 N CA -0.148 52.797 53.050 -0.175 0.000 0.856 189 N CB 0.167 38.495 38.487 -0.264 0.000 1.068 189 N HN 0.061 nan 8.380 nan 0.000 0.510 190 N N 2.241 120.917 118.700 -0.040 0.000 2.700 190 N HA -0.199 4.546 4.740 0.007 0.000 0.265 190 N C -0.604 174.918 175.510 0.021 0.000 0.975 190 N CA 0.879 53.932 53.050 0.006 0.000 0.800 190 N CB -0.389 38.102 38.487 0.007 0.000 0.908 190 N HN 0.481 nan 8.380 nan 0.000 0.551 191 R N -0.137 120.387 120.500 0.040 0.000 2.893 191 R HA 0.615 4.959 4.340 0.007 0.000 0.245 191 R C 0.405 176.779 176.300 0.123 0.000 1.192 191 R CA -0.990 55.152 56.100 0.070 0.000 1.077 191 R CB 0.765 31.106 30.300 0.068 0.000 1.253 191 R HN 0.041 nan 8.270 nan 0.000 0.505 192 I N 1.080 121.733 120.570 0.137 0.000 2.365 192 I HA 0.264 4.438 4.170 0.007 0.000 0.291 192 I C -0.628 175.639 176.117 0.250 0.000 1.004 192 I CA -0.343 61.058 61.300 0.169 0.000 1.311 192 I CB 0.768 38.844 38.000 0.126 0.000 1.401 192 I HN 0.376 nan 8.210 nan 0.000 0.491 193 F N 6.157 126.188 119.950 0.135 0.000 2.518 193 F HA 0.579 5.110 4.527 0.006 0.000 0.323 193 F C -0.053 175.849 175.800 0.169 0.000 1.129 193 F CA -0.281 57.821 58.000 0.170 0.000 0.920 193 F CB 1.539 40.646 39.000 0.178 0.000 1.160 193 F HN 0.511 nan 8.300 nan 0.000 0.440 194 T N 4.822 119.042 114.554 -0.557 0.000 2.912 194 T HA 0.806 5.160 4.350 0.007 0.000 0.288 194 T C -1.612 172.880 174.700 -0.347 0.000 1.030 194 T CA -0.720 61.247 62.100 -0.221 0.000 1.020 194 T CB 1.854 70.838 68.868 0.194 0.000 1.056 194 T HN 0.860 nan 8.240 nan 0.000 0.480 195 L N 1.693 122.946 121.223 0.050 0.000 2.506 195 L HA 0.639 4.984 4.340 0.007 0.000 0.257 195 L C -1.530 175.469 176.870 0.216 0.000 0.964 195 L CA -0.615 54.241 54.840 0.026 0.000 0.836 195 L CB 2.408 44.521 42.059 0.090 0.000 1.384 195 L HN 0.836 nan 8.230 nan 0.000 0.410 196 N N 2.754 121.496 118.700 0.071 0.000 2.405 196 N HA 0.416 5.160 4.740 0.007 0.000 0.299 196 N C 0.471 175.928 175.510 -0.088 0.000 1.075 196 N CA -0.374 52.715 53.050 0.064 0.000 0.884 196 N CB 1.998 40.505 38.487 0.033 0.000 1.194 196 N HN 0.786 nan 8.380 nan 0.000 0.491 197 L N 1.807 122.969 121.223 -0.102 0.000 2.291 197 L HA -0.052 4.293 4.340 0.007 0.000 0.214 197 L C 1.530 178.211 176.870 -0.315 0.000 1.120 197 L CA 0.398 55.140 54.840 -0.163 0.000 0.799 197 L CB -0.204 41.767 42.059 -0.146 0.000 0.925 197 L HN 0.648 nan 8.230 nan 0.000 0.446 198 S N -1.391 114.073 115.700 -0.394 0.000 1.885 198 S HA -0.307 4.167 4.470 0.007 0.000 0.220 198 S C 0.485 174.779 174.600 -0.510 0.000 0.988 198 S CA 1.551 59.293 58.200 -0.763 0.000 1.627 198 S CB -0.927 61.272 63.200 -1.670 0.000 2.182 198 S HN 0.731 nan 8.310 nan 0.000 0.556 199 A N -0.606 122.023 122.820 -0.320 0.000 2.605 199 A HA 0.676 5.000 4.320 0.007 0.000 0.294 199 A C -2.754 174.836 177.584 0.009 0.000 1.062 199 A CA -0.749 51.319 52.037 0.052 0.000 0.682 199 A CB 0.701 20.015 19.000 0.523 0.000 1.278 199 A HN 0.035 nan 8.150 nan 0.000 0.410 200 P HA -0.082 nan 4.420 nan 0.000 0.217 200 P C 1.442 178.853 177.300 0.185 0.000 1.150 200 P CA 1.790 64.967 63.100 0.129 0.000 0.832 200 P CB -0.204 31.586 31.700 0.150 0.000 0.787 201 F N -0.784 119.310 119.950 0.240 0.000 2.236 201 F HA -0.186 4.346 4.527 0.008 0.000 0.302 201 F C 1.767 177.834 175.800 0.445 0.000 1.073 201 F CA 1.128 59.364 58.000 0.394 0.000 1.336 201 F CB -1.633 37.630 39.000 0.438 0.000 1.040 201 F HN -0.166 nan 8.300 nan 0.000 0.507 202 I N 0.259 120.601 120.570 -0.379 0.000 2.252 202 I HA -0.251 3.924 4.170 0.007 0.000 0.245 202 I C 2.617 178.792 176.117 0.097 0.000 1.102 202 I CA 1.480 62.672 61.300 -0.181 0.000 1.385 202 I CB -0.705 37.067 38.000 -0.381 0.000 1.064 202 I HN 0.189 nan 8.210 nan 0.000 0.414 203 S N -0.395 115.339 115.700 0.058 0.000 2.402 203 S HA -0.223 4.251 4.470 0.007 0.000 0.229 203 S C 1.963 176.527 174.600 -0.061 0.000 1.021 203 S CA 1.236 59.472 58.200 0.061 0.000 0.974 203 S CB -0.127 63.137 63.200 0.107 0.000 0.800 203 S HN 0.447 nan 8.310 nan 0.000 0.484 204 Q N -1.165 118.577 119.800 -0.096 0.000 2.204 204 Q HA 0.125 4.470 4.340 0.007 0.000 0.198 204 Q C 0.456 176.154 176.000 -0.503 0.000 0.946 204 Q CA 0.990 56.569 55.803 -0.373 0.000 0.859 204 Q CB 0.161 28.573 28.738 -0.543 0.000 0.946 204 Q HN 0.526 nan 8.270 nan 0.000 0.474 205 F N -1.999 117.987 119.950 0.060 0.000 2.746 205 F HA 0.252 4.779 4.527 0.000 0.000 0.320 205 F C -0.423 175.169 175.800 -0.346 0.000 1.097 205 F CA -0.202 57.742 58.000 -0.093 0.000 1.195 205 F CB 0.994 39.972 39.000 -0.036 0.000 1.056 205 F HN -0.010 nan 8.300 nan 0.000 0.562 206 Y N -0.583 119.805 120.300 0.147 0.000 2.750 206 Y HA 0.135 4.690 4.550 0.008 0.000 0.247 206 Y C 1.489 177.419 175.900 0.050 0.000 1.098 206 Y CA -1.001 57.158 58.100 0.098 0.000 1.120 206 Y CB -0.148 38.361 38.460 0.082 0.000 1.210 206 Y HN -0.062 nan 8.280 nan 0.000 0.601 207 K N -0.304 120.155 120.400 0.098 0.000 2.147 207 K HA -0.156 4.168 4.320 0.007 0.000 0.205 207 K C 1.527 178.161 176.600 0.056 0.000 1.049 207 K CA 1.686 57.999 56.287 0.044 0.000 0.936 207 K CB 0.116 32.577 32.500 -0.065 0.000 0.722 207 K HN 0.182 nan 8.250 nan 0.000 0.446 208 E N 1.284 121.516 120.200 0.054 0.000 2.051 208 E HA -0.123 4.231 4.350 0.007 0.000 0.192 208 E C 2.064 178.715 176.600 0.086 0.000 0.991 208 E CA 1.507 57.939 56.400 0.054 0.000 0.799 208 E CB -0.043 29.682 29.700 0.041 0.000 0.748 208 E HN 0.385 nan 8.360 nan 0.000 0.449 209 S N 0.912 116.684 115.700 0.120 0.000 2.402 209 S HA -0.151 4.324 4.470 0.007 0.000 0.229 209 S C 1.897 176.576 174.600 0.132 0.000 1.021 209 S CA 0.735 59.012 58.200 0.127 0.000 0.974 209 S CB -0.119 63.179 63.200 0.163 0.000 0.800 209 S HN 0.194 nan 8.310 nan 0.000 0.484 210 L N 0.675 121.989 121.223 0.151 0.000 2.270 210 L HA 0.176 4.520 4.340 0.007 0.000 0.210 210 L C 1.841 178.824 176.870 0.189 0.000 1.104 210 L CA 1.307 56.251 54.840 0.172 0.000 0.804 210 L CB -0.376 41.801 42.059 0.197 0.000 0.937 210 L HN 0.152 nan 8.230 nan 0.000 0.450 211 M N -0.748 118.942 119.600 0.150 0.000 2.349 211 M HA -0.066 4.418 4.480 0.007 0.000 0.266 211 M C 2.048 178.434 176.300 0.142 0.000 1.076 211 M CA 1.141 56.525 55.300 0.141 0.000 1.126 211 M CB -0.979 31.671 32.600 0.083 0.000 1.392 211 M HN 0.212 nan 8.290 nan 0.000 0.440 212 K N 0.217 120.698 120.400 0.135 0.000 2.103 212 K HA -0.079 4.245 4.320 0.007 0.000 0.207 212 K C 1.855 178.606 176.600 0.251 0.000 1.048 212 K CA 1.236 57.620 56.287 0.161 0.000 0.930 212 K CB -0.076 32.485 32.500 0.102 0.000 0.716 212 K HN 0.241 nan 8.250 nan 0.000 0.444 213 V N 0.614 120.655 119.914 0.211 0.000 3.235 213 V HA -0.100 4.024 4.120 0.007 0.000 0.259 213 V C 1.979 178.254 176.094 0.301 0.000 1.133 213 V CA 0.555 63.003 62.300 0.246 0.000 1.128 213 V CB -0.170 31.755 31.823 0.170 0.000 0.757 213 V HN 0.204 nan 8.190 nan 0.000 0.469 214 M N 1.532 121.276 119.600 0.241 0.000 2.159 214 M HA -0.026 4.458 4.480 0.007 0.000 0.263 214 M C -0.624 175.764 176.300 0.148 0.000 1.063 214 M CA 2.041 57.465 55.300 0.207 0.000 1.110 214 M CB -1.335 31.396 32.600 0.218 0.000 1.374 214 M HN 0.194 nan 8.290 nan 0.000 0.411 215 P HA -0.092 nan 4.420 nan 0.000 0.228 215 P C 0.056 177.219 177.300 -0.227 0.000 1.151 215 P CA 1.302 64.323 63.100 -0.130 0.000 0.770 215 P CB -0.232 31.278 31.700 -0.317 0.000 0.786 216 Y N -2.350 117.971 120.300 0.034 0.000 2.584 216 Y HA 0.212 4.766 4.550 0.007 0.000 0.254 216 Y C 0.559 176.505 175.900 0.077 0.000 1.177 216 Y CA -0.367 57.733 58.100 -0.001 0.000 1.216 216 Y CB 0.310 38.703 38.460 -0.111 0.000 1.172 216 Y HN -0.341 nan 8.280 nan 0.000 0.529 217 V N 1.759 121.842 119.914 0.281 0.000 2.318 217 V HA 0.065 4.189 4.120 0.007 0.000 0.271 217 V C 0.469 176.705 176.094 0.238 0.000 1.030 217 V CA -0.495 62.043 62.300 0.398 0.000 0.844 217 V CB 0.934 32.950 31.823 0.323 0.000 1.015 217 V HN 0.380 nan 8.190 nan 0.000 0.460 218 D N 3.878 124.438 120.400 0.267 0.000 2.077 218 D HA 0.010 4.654 4.640 0.007 0.000 0.196 218 D C 0.626 176.937 176.300 0.018 0.000 0.986 218 D CA 1.548 55.625 54.000 0.128 0.000 0.829 218 D CB 0.510 41.398 40.800 0.147 0.000 0.983 218 D HN 0.386 nan 8.370 nan 0.000 0.453 219 I N 0.902 121.448 120.570 -0.040 0.000 2.603 219 I HA 0.353 4.527 4.170 0.007 0.000 0.300 219 I C -0.376 175.567 176.117 -0.290 0.000 1.017 219 I CA -0.699 60.456 61.300 -0.241 0.000 1.098 219 I CB 2.856 40.614 38.000 -0.403 0.000 1.279 219 I HN -0.081 nan 8.210 nan 0.000 0.437 220 L N 4.869 125.849 121.223 -0.404 0.000 2.381 220 L HA 0.544 4.888 4.340 0.007 0.000 0.274 220 L C -1.576 175.083 176.870 -0.353 0.000 0.988 220 L CA -0.454 54.229 54.840 -0.260 0.000 0.824 220 L CB 1.956 43.937 42.059 -0.130 0.000 1.263 220 L HN 0.396 nan 8.230 nan 0.000 0.410 221 F N 2.495 122.414 119.950 -0.052 0.000 2.450 221 F HA 0.839 5.370 4.527 0.006 0.000 0.332 221 F C 0.777 176.565 175.800 -0.019 0.000 1.093 221 F CA -0.299 57.656 58.000 -0.075 0.000 1.003 221 F CB 2.137 41.066 39.000 -0.118 0.000 1.151 221 F HN 0.451 nan 8.300 nan 0.000 0.474 222 G N 1.664 110.577 108.800 0.188 0.000 2.506 222 G HA2 0.390 4.354 3.960 0.007 0.000 0.292 222 G HA3 0.390 4.354 3.960 0.007 0.000 0.292 222 G C -2.099 172.746 174.900 -0.092 0.000 1.425 222 G CA -1.160 43.922 45.100 -0.031 0.000 0.788 222 G HN 0.810 nan 8.290 nan 0.000 0.490 223 N N -1.585 116.996 118.700 -0.198 0.000 2.653 223 N HA 0.465 5.209 4.740 0.007 0.000 0.294 223 N C 0.786 176.170 175.510 -0.210 0.000 1.305 223 N CA -0.212 52.745 53.050 -0.155 0.000 0.827 223 N CB 1.927 40.358 38.487 -0.093 0.000 1.415 223 N HN 0.405 nan 8.380 nan 0.000 0.546 224 E N 0.161 120.297 120.200 -0.107 0.000 2.028 224 E HA -0.345 4.010 4.350 0.007 0.000 0.217 224 E C 1.920 178.463 176.600 -0.095 0.000 1.039 224 E CA 2.964 59.319 56.400 -0.075 0.000 0.882 224 E CB -1.359 28.329 29.700 -0.020 0.000 0.794 224 E HN 0.835 nan 8.360 nan 0.000 0.488 225 T N -0.947 113.576 114.554 -0.053 0.000 2.665 225 T HA -0.258 4.096 4.350 0.007 0.000 0.268 225 T C 1.845 176.516 174.700 -0.048 0.000 1.035 225 T CA 1.680 63.764 62.100 -0.028 0.000 1.151 225 T CB -0.583 68.289 68.868 0.005 0.000 0.862 225 T HN 0.245 nan 8.240 nan 0.000 0.438 226 E N 1.639 121.789 120.200 -0.084 0.000 2.058 226 E HA -0.030 4.324 4.350 0.007 0.000 0.194 226 E C 2.710 179.225 176.600 -0.142 0.000 0.997 226 E CA 1.111 57.456 56.400 -0.092 0.000 0.801 226 E CB -0.551 29.068 29.700 -0.135 0.000 0.746 226 E HN 0.679 nan 8.360 nan 0.000 0.450 227 A N 1.598 124.206 122.820 -0.354 0.000 1.884 227 A HA -0.286 4.038 4.320 0.007 0.000 0.219 227 A C 2.444 179.977 177.584 -0.085 0.000 1.197 227 A CA 2.270 53.985 52.037 -0.537 0.000 0.637 227 A CB -1.117 17.402 19.000 -0.802 0.000 0.827 227 A HN 0.336 nan 8.150 nan 0.000 0.450 228 A N -1.291 121.499 122.820 -0.050 0.000 1.884 228 A HA -0.191 4.134 4.320 0.007 0.000 0.219 228 A C 2.335 179.952 177.584 0.055 0.000 1.197 228 A CA 2.719 54.773 52.037 0.029 0.000 0.637 228 A CB -1.450 17.557 19.000 0.012 0.000 0.827 228 A HN 0.497 nan 8.150 nan 0.000 0.450 229 T N -1.375 113.205 114.554 0.042 0.000 2.857 229 T HA -0.040 4.314 4.350 0.007 0.000 0.266 229 T C 1.582 176.296 174.700 0.023 0.000 1.048 229 T CA 1.202 63.318 62.100 0.025 0.000 1.139 229 T CB -0.352 68.532 68.868 0.027 0.000 0.874 229 T HN 0.453 nan 8.240 nan 0.000 0.455 230 F N 2.338 122.260 119.950 -0.046 0.000 2.126 230 F HA -0.061 4.470 4.527 0.007 0.000 0.299 230 F C 2.400 178.180 175.800 -0.032 0.000 1.096 230 F CA 1.126 59.108 58.000 -0.029 0.000 1.255 230 F CB -0.422 38.583 39.000 0.007 0.000 0.997 230 F HN 0.145 nan 8.300 nan 0.000 0.479 231 A N 0.494 123.447 122.820 0.223 0.000 1.898 231 A HA -0.160 4.164 4.320 0.007 0.000 0.216 231 A C 2.340 179.863 177.584 -0.100 0.000 1.181 231 A CA 1.431 53.589 52.037 0.202 0.000 0.620 231 A CB -0.899 18.395 19.000 0.489 0.000 0.819 231 A HN 0.449 nan 8.150 nan 0.000 0.442 232 R N -0.219 120.252 120.500 -0.048 0.000 2.133 232 R HA -0.224 4.120 4.340 0.007 0.000 0.245 232 R C 2.041 178.230 176.300 -0.185 0.000 1.137 232 R CA 2.138 58.185 56.100 -0.087 0.000 0.947 232 R CB -0.277 29.987 30.300 -0.060 0.000 0.865 232 R HN 0.589 nan 8.270 nan 0.000 0.437 233 E N 0.215 120.253 120.200 -0.270 0.000 2.001 233 E HA -0.176 4.178 4.350 0.007 0.000 0.193 233 E C 2.028 178.399 176.600 -0.382 0.000 0.994 233 E CA 0.831 57.044 56.400 -0.312 0.000 0.815 233 E CB -0.384 29.114 29.700 -0.337 0.000 0.770 233 E HN 0.401 nan 8.360 nan 0.000 0.453 234 Q N -0.122 119.321 119.800 -0.594 0.000 2.449 234 Q HA -0.079 4.265 4.340 0.007 0.000 0.214 234 Q C 0.430 176.093 176.000 -0.562 0.000 0.986 234 Q CA 1.052 56.463 55.803 -0.654 0.000 0.893 234 Q CB -0.309 27.835 28.738 -0.989 0.000 0.940 234 Q HN 0.508 nan 8.270 nan 0.000 0.477 235 G N 0.536 109.065 108.800 -0.451 0.000 2.623 235 G HA2 -0.223 3.741 3.960 0.007 0.000 0.281 235 G HA3 -0.223 3.741 3.960 0.007 0.000 0.281 235 G C -0.079 174.746 174.900 -0.125 0.000 1.087 235 G CA -0.092 44.868 45.100 -0.234 0.000 1.244 235 G HN 0.260 nan 8.290 nan 0.000 0.544 236 F N 0.221 120.171 119.950 0.000 0.000 2.717 236 F HA 0.254 4.786 4.527 0.008 0.000 0.295 236 F C 1.889 177.706 175.800 0.028 0.000 1.117 236 F CA 0.455 58.475 58.000 0.032 0.000 1.361 236 F CB 0.066 39.110 39.000 0.074 0.000 1.112 236 F HN 0.412 nan 8.300 nan 0.000 0.594 237 E N -1.020 119.286 120.200 0.178 0.000 5.003 237 E HA -0.307 4.047 4.350 0.007 0.000 0.166 237 E C 1.092 177.756 176.600 0.106 0.000 1.244 237 E CA 1.775 58.239 56.400 0.106 0.000 2.281 237 E CB -1.980 27.770 29.700 0.082 0.000 1.825 237 E HN 0.371 nan 8.360 nan 0.000 0.420 238 T N 0.158 114.789 114.554 0.129 0.000 2.788 238 T HA 0.161 4.515 4.350 0.007 0.000 0.333 238 T C 0.889 175.650 174.700 0.102 0.000 1.090 238 T CA 1.416 63.574 62.100 0.097 0.000 1.094 238 T CB 0.534 69.451 68.868 0.082 0.000 0.999 238 T HN 0.137 nan 8.240 nan 0.000 0.549 239 K N 0.492 120.938 120.400 0.077 0.000 2.517 239 K HA 0.299 4.623 4.320 0.007 0.000 0.210 239 K C -0.731 175.909 176.600 0.067 0.000 1.166 239 K CA -0.259 56.071 56.287 0.071 0.000 1.030 239 K CB 0.776 33.307 32.500 0.052 0.000 0.974 239 K HN 0.473 nan 8.250 nan 0.000 0.585 240 D N 1.313 121.751 120.400 0.064 0.000 2.339 240 D HA 0.091 4.735 4.640 0.007 0.000 0.241 240 D C 1.048 177.392 176.300 0.074 0.000 1.183 240 D CA -0.022 54.013 54.000 0.057 0.000 0.859 240 D CB 0.940 41.764 40.800 0.041 0.000 1.067 240 D HN 0.005 nan 8.370 nan 0.000 0.484 241 I N 2.645 123.268 120.570 0.089 0.000 2.151 241 I HA -0.330 3.844 4.170 0.007 0.000 0.243 241 I C 1.764 177.953 176.117 0.120 0.000 1.080 241 I CA 1.332 62.715 61.300 0.139 0.000 1.339 241 I CB 0.259 38.342 38.000 0.137 0.000 1.039 241 I HN 0.264 nan 8.210 nan 0.000 0.409 242 K N -0.001 120.443 120.400 0.073 0.000 2.362 242 K HA -0.269 4.055 4.320 0.007 0.000 0.202 242 K C 1.753 178.357 176.600 0.006 0.000 1.045 242 K CA 1.541 57.850 56.287 0.037 0.000 0.936 242 K CB -0.051 32.465 32.500 0.027 0.000 0.747 242 K HN 0.364 nan 8.250 nan 0.000 0.467 243 E N 0.576 120.784 120.200 0.014 0.000 2.206 243 E HA 0.082 4.436 4.350 0.007 0.000 0.195 243 E C 1.602 178.163 176.600 -0.065 0.000 0.935 243 E CA 0.225 56.612 56.400 -0.023 0.000 0.875 243 E CB 0.105 29.802 29.700 -0.005 0.000 0.841 243 E HN 0.121 nan 8.360 nan 0.000 0.477 244 I N 1.169 121.738 120.570 -0.001 0.000 2.194 244 I HA -0.303 3.871 4.170 0.007 0.000 0.246 244 I C 2.319 178.389 176.117 -0.078 0.000 1.093 244 I CA 1.274 62.563 61.300 -0.017 0.000 1.355 244 I CB -0.373 37.771 38.000 0.241 0.000 1.046 244 I HN 0.204 nan 8.210 nan 0.000 0.413 245 A N 0.565 123.355 122.820 -0.051 0.000 2.076 245 A HA -0.284 4.040 4.320 0.007 0.000 0.220 245 A C 2.312 179.730 177.584 -0.277 0.000 1.160 245 A CA 2.194 54.029 52.037 -0.337 0.000 0.653 245 A CB -0.498 18.286 19.000 -0.361 0.000 0.801 245 A HN 0.485 nan 8.150 nan 0.000 0.455 246 K N -0.268 120.010 120.400 -0.203 0.000 2.029 246 K HA -0.037 4.287 4.320 0.007 0.000 0.205 246 K C 1.912 178.380 176.600 -0.219 0.000 1.042 246 K CA 1.333 57.516 56.287 -0.173 0.000 0.949 246 K CB -0.221 32.207 32.500 -0.121 0.000 0.740 246 K HN 0.278 nan 8.250 nan 0.000 0.442 247 K N 0.251 120.445 120.400 -0.343 0.000 2.063 247 K HA -0.109 4.215 4.320 0.007 0.000 0.208 247 K C 2.075 178.385 176.600 -0.483 0.000 1.048 247 K CA 2.207 58.196 56.287 -0.496 0.000 0.928 247 K CB -0.283 31.685 32.500 -0.886 0.000 0.713 247 K HN 0.259 nan 8.250 nan 0.000 0.442 248 T N 1.305 115.550 114.554 -0.515 0.000 2.639 248 T HA -0.212 4.143 4.350 0.007 0.000 0.261 248 T C 1.809 176.509 174.700 0.000 0.000 1.053 248 T CA 1.741 63.833 62.100 -0.014 0.000 1.158 248 T CB -0.396 68.510 68.868 0.063 0.000 0.863 248 T HN 0.387 nan 8.240 nan 0.000 0.413 249 Q N 1.911 121.643 119.800 -0.113 0.000 2.515 249 Q HA 0.097 4.441 4.340 0.007 0.000 0.215 249 Q C 1.486 177.457 176.000 -0.048 0.000 0.983 249 Q CA 1.324 57.070 55.803 -0.094 0.000 0.905 249 Q CB -0.498 28.149 28.738 -0.151 0.000 0.961 249 Q HN 0.477 nan 8.270 nan 0.000 0.503 250 A N 0.145 122.945 122.820 -0.034 0.000 2.415 250 A HA 0.330 4.654 4.320 0.007 0.000 0.248 250 A C 0.059 177.667 177.584 0.039 0.000 1.299 250 A CA -0.513 51.521 52.037 -0.006 0.000 0.899 250 A CB -0.002 18.988 19.000 -0.017 0.000 0.997 250 A HN 0.372 nan 8.150 nan 0.000 0.506 251 L N 0.828 122.094 121.223 0.072 0.000 2.426 251 L HA 0.214 4.559 4.340 0.007 0.000 0.271 251 L C -2.080 174.825 176.870 0.059 0.000 1.169 251 L CA -1.883 53.024 54.840 0.112 0.000 0.836 251 L CB 0.695 42.861 42.059 0.179 0.000 1.112 251 L HN 0.072 nan 8.230 nan 0.000 0.465 252 P HA -0.071 nan 4.420 nan 0.000 0.250 252 P C -0.875 176.411 177.300 -0.024 0.000 1.161 252 P CA 0.196 63.300 63.100 0.006 0.000 0.863 252 P CB 0.056 31.757 31.700 0.002 0.000 0.827 253 K N 4.823 125.205 120.400 -0.031 0.000 2.264 253 K HA 0.217 4.541 4.320 0.007 0.000 0.277 253 K C 0.931 177.475 176.600 -0.094 0.000 1.067 253 K CA -0.613 55.641 56.287 -0.055 0.000 0.900 253 K CB 0.125 32.613 32.500 -0.021 0.000 1.124 253 K HN 0.185 nan 8.250 nan 0.000 0.469 254 M N 3.963 123.449 119.600 -0.190 0.000 2.539 254 M HA -0.216 4.268 4.480 0.007 0.000 0.265 254 M C 0.509 176.740 176.300 -0.115 0.000 1.064 254 M CA 1.795 56.957 55.300 -0.231 0.000 1.077 254 M CB -0.718 31.577 32.600 -0.508 0.000 1.246 254 M HN 0.692 nan 8.290 nan 0.000 0.470 255 N N 0.478 119.129 118.700 -0.081 0.000 2.458 255 N HA -0.024 4.721 4.740 0.007 0.000 0.258 255 N C -0.396 175.102 175.510 -0.020 0.000 1.219 255 N CA 0.953 53.993 53.050 -0.018 0.000 0.902 255 N CB 0.973 39.472 38.487 0.021 0.000 1.076 255 N HN 0.519 nan 8.380 nan 0.000 0.455 256 S N 2.492 118.185 115.700 -0.011 0.000 2.559 256 S HA 0.154 4.628 4.470 0.007 0.000 0.226 256 S C 1.332 175.931 174.600 -0.002 0.000 1.030 256 S CA -0.301 57.893 58.200 -0.010 0.000 0.956 256 S CB 0.345 63.538 63.200 -0.013 0.000 0.900 256 S HN 0.592 nan 8.310 nan 0.000 0.510 257 K N 1.350 121.751 120.400 0.003 0.000 2.209 257 K HA 0.014 4.339 4.320 0.007 0.000 0.204 257 K C 0.297 176.903 176.600 0.009 0.000 1.048 257 K CA 0.906 57.197 56.287 0.006 0.000 0.940 257 K CB 0.132 32.637 32.500 0.009 0.000 0.729 257 K HN 0.235 nan 8.250 nan 0.000 0.451 258 R N 1.032 121.541 120.500 0.014 0.000 2.437 258 R HA 0.195 4.539 4.340 0.007 0.000 0.310 258 R C -0.632 175.674 176.300 0.010 0.000 0.955 258 R CA -0.748 55.362 56.100 0.016 0.000 0.851 258 R CB 1.548 31.866 30.300 0.031 0.000 1.161 258 R HN -0.094 nan 8.270 nan 0.000 0.446 259 Q N 2.760 122.561 119.800 0.003 0.000 2.260 259 Q HA 0.183 4.527 4.340 0.007 0.000 0.242 259 Q C -0.375 175.619 176.000 -0.009 0.000 0.932 259 Q CA -0.417 55.382 55.803 -0.006 0.000 0.891 259 Q CB 1.017 29.749 28.738 -0.010 0.000 1.222 259 Q HN 0.592 nan 8.270 nan 0.000 0.453 260 R N 1.788 122.275 120.500 -0.021 0.000 2.573 260 R HA 0.629 4.973 4.340 0.007 0.000 0.272 260 R C -1.001 175.256 176.300 -0.072 0.000 1.009 260 R CA -0.596 55.482 56.100 -0.037 0.000 1.059 260 R CB 0.693 30.974 30.300 -0.032 0.000 1.112 260 R HN 0.571 nan 8.270 nan 0.000 0.517 261 I N 1.919 122.427 120.570 -0.103 0.000 2.433 261 I HA 0.281 4.455 4.170 0.007 0.000 0.292 261 I C -0.916 175.045 176.117 -0.259 0.000 1.001 261 I CA -0.918 60.295 61.300 -0.146 0.000 1.119 261 I CB 2.330 40.273 38.000 -0.096 0.000 1.289 261 I HN 0.329 nan 8.210 nan 0.000 0.438 262 V N 7.008 126.727 119.914 -0.324 0.000 2.326 262 V HA 0.401 4.525 4.120 0.007 0.000 0.281 262 V C -0.440 175.325 176.094 -0.549 0.000 1.015 262 V CA -0.429 61.565 62.300 -0.510 0.000 0.823 262 V CB 1.225 32.651 31.823 -0.662 0.000 1.009 262 V HN 0.378 nan 8.190 nan 0.000 0.436 263 I N 6.055 126.341 120.570 -0.474 0.000 2.306 263 I HA 0.442 4.616 4.170 0.007 0.000 0.288 263 I C -0.514 175.569 176.117 -0.055 0.000 1.036 263 I CA -0.864 60.267 61.300 -0.282 0.000 1.221 263 I CB 0.588 38.411 38.000 -0.294 0.000 1.385 263 I HN 0.269 nan 8.210 nan 0.000 0.472 264 F N 4.510 124.380 119.950 -0.133 0.000 2.361 264 F HA 0.380 4.912 4.527 0.009 0.000 0.364 264 F C 1.099 176.817 175.800 -0.137 0.000 1.117 264 F CA -0.830 57.097 58.000 -0.121 0.000 1.071 264 F CB 1.184 40.137 39.000 -0.077 0.000 1.188 264 F HN 0.275 nan 8.300 nan 0.000 0.464 265 T N 1.904 116.440 114.554 -0.030 0.000 2.788 265 T HA 0.174 4.529 4.350 0.007 0.000 0.287 265 T C 0.228 174.902 174.700 -0.043 0.000 1.007 265 T CA 0.022 62.025 62.100 -0.162 0.000 1.005 265 T CB 0.631 69.299 68.868 -0.333 0.000 1.012 265 T HN 0.681 nan 8.240 nan 0.000 0.530 266 Q N 0.445 120.233 119.800 -0.020 0.000 2.366 266 Q HA 0.414 4.758 4.340 0.007 0.000 0.356 266 Q C 0.609 176.623 176.000 0.022 0.000 0.866 266 Q CA 0.263 56.075 55.803 0.015 0.000 1.109 266 Q CB -0.263 28.505 28.738 0.050 0.000 1.361 266 Q HN 1.099 nan 8.270 nan 0.000 0.404 267 G N 2.017 110.818 108.800 0.002 0.000 2.591 267 G HA2 -0.392 3.572 3.960 0.007 0.000 0.298 267 G HA3 -0.392 3.572 3.960 0.007 0.000 0.298 267 G C -0.345 174.588 174.900 0.056 0.000 1.195 267 G CA 0.231 45.346 45.100 0.024 0.000 0.989 267 G HN 0.528 nan 8.290 nan 0.000 0.551 268 R N 0.758 121.302 120.500 0.073 0.000 2.666 268 R HA 0.627 4.971 4.340 0.007 0.000 0.275 268 R C -0.743 175.618 176.300 0.101 0.000 1.266 268 R CA 0.124 56.287 56.100 0.106 0.000 1.401 268 R CB 0.652 31.010 30.300 0.096 0.000 1.145 268 R HN 0.714 nan 8.270 nan 0.000 0.581 269 D N 1.993 122.463 120.400 0.117 0.000 2.508 269 D HA 0.074 4.718 4.640 0.007 0.000 0.162 269 D C -1.267 175.105 176.300 0.121 0.000 1.175 269 D CA -0.160 53.902 54.000 0.104 0.000 1.295 269 D CB 0.293 41.138 40.800 0.075 0.000 1.603 269 D HN 0.501 nan 8.370 nan 0.000 0.645 270 D N 0.485 120.978 120.400 0.154 0.000 9.143 270 D HA -0.061 4.583 4.640 0.007 0.000 0.348 270 D C -0.897 175.533 176.300 0.217 0.000 2.867 270 D CA 1.267 55.375 54.000 0.180 0.000 2.085 270 D CB -0.313 40.565 40.800 0.129 0.000 1.165 270 D HN 0.400 nan 8.370 nan 0.000 1.153 271 T N 0.011 114.712 114.554 0.245 0.000 3.193 271 T HA 0.498 4.852 4.350 0.007 0.000 0.332 271 T C -1.188 173.654 174.700 0.237 0.000 1.208 271 T CA -0.727 61.505 62.100 0.221 0.000 1.080 271 T CB 0.943 69.993 68.868 0.304 0.000 1.180 271 T HN 0.376 nan 8.240 nan 0.000 0.469 272 I N 3.266 123.929 120.570 0.155 0.000 2.354 272 I HA 0.492 4.666 4.170 0.007 0.000 0.286 272 I C -0.073 176.068 176.117 0.039 0.000 1.007 272 I CA -0.950 60.422 61.300 0.121 0.000 1.167 272 I CB 0.780 38.838 38.000 0.097 0.000 1.320 272 I HN 0.714 nan 8.210 nan 0.000 0.458 273 M N 5.742 125.403 119.600 0.100 0.000 2.238 273 M HA 0.797 5.281 4.480 0.007 0.000 0.350 273 M C -0.887 175.397 176.300 -0.026 0.000 1.138 273 M CA -0.216 55.096 55.300 0.019 0.000 1.040 273 M CB 1.722 34.385 32.600 0.105 0.000 1.639 273 M HN 0.692 nan 8.290 nan 0.000 0.451 274 A N 3.595 126.338 122.820 -0.128 0.000 2.319 274 A HA 0.759 5.084 4.320 0.007 0.000 0.310 274 A C -0.300 177.223 177.584 -0.101 0.000 1.152 274 A CA -0.430 51.532 52.037 -0.124 0.000 0.783 274 A CB 0.923 19.797 19.000 -0.210 0.000 1.184 274 A HN 0.903 nan 8.150 nan 0.000 0.474 275 T N -1.428 113.094 114.554 -0.054 0.000 2.807 275 T HA 0.433 4.787 4.350 0.007 0.000 0.277 275 T C 0.937 175.615 174.700 -0.036 0.000 1.006 275 T CA 0.172 62.249 62.100 -0.038 0.000 1.006 275 T CB 1.052 69.917 68.868 -0.006 0.000 1.274 275 T HN 0.636 nan 8.240 nan 0.000 0.569 276 E N 0.396 120.581 120.200 -0.025 0.000 2.153 276 E HA -0.160 4.194 4.350 0.007 0.000 0.194 276 E C 1.727 178.316 176.600 -0.019 0.000 0.988 276 E CA 1.683 58.070 56.400 -0.022 0.000 0.811 276 E CB -0.158 29.534 29.700 -0.014 0.000 0.746 276 E HN 0.658 nan 8.360 nan 0.000 0.466 277 S N -0.276 115.416 115.700 -0.013 0.000 2.320 277 S HA -0.067 4.408 4.470 0.007 0.000 0.180 277 S C 0.944 175.534 174.600 -0.016 0.000 1.145 277 S CA 0.373 58.567 58.200 -0.011 0.000 1.444 277 S CB -0.007 63.191 63.200 -0.004 0.000 0.843 277 S HN 0.403 nan 8.310 nan 0.000 0.406 278 E N -0.762 119.430 120.200 -0.012 0.000 2.446 278 E HA 0.488 4.843 4.350 0.007 0.000 0.276 278 E C -1.721 174.873 176.600 -0.011 0.000 0.969 278 E CA -0.963 55.427 56.400 -0.017 0.000 0.800 278 E CB 2.184 31.875 29.700 -0.015 0.000 1.341 278 E HN 0.325 nan 8.360 nan 0.000 0.460 279 V N 2.618 122.522 119.914 -0.017 0.000 2.470 279 V HA 0.208 4.333 4.120 0.007 0.000 0.276 279 V C 0.525 176.622 176.094 0.006 0.000 1.040 279 V CA 0.119 62.414 62.300 -0.008 0.000 1.008 279 V CB 0.413 32.223 31.823 -0.023 0.000 0.990 279 V HN 0.778 nan 8.190 nan 0.000 0.477 280 T N 2.163 116.741 114.554 0.041 0.000 2.876 280 T HA 0.902 5.257 4.350 0.007 0.000 0.277 280 T C -0.216 174.509 174.700 0.041 0.000 0.997 280 T CA -0.510 61.591 62.100 0.002 0.000 0.966 280 T CB 1.955 70.812 68.868 -0.019 0.000 1.312 280 T HN 1.106 nan 8.240 nan 0.000 0.598 281 A N 0.390 123.167 122.820 -0.072 0.000 2.491 281 A HA 0.638 4.963 4.320 0.007 0.000 0.293 281 A C -1.692 175.835 177.584 -0.094 0.000 1.047 281 A CA -0.843 51.222 52.037 0.047 0.000 0.735 281 A CB 0.692 19.710 19.000 0.030 0.000 1.281 281 A HN 0.592 nan 8.150 nan 0.000 0.398 282 F N 1.728 121.723 119.950 0.075 0.000 2.426 282 F HA 0.660 5.191 4.527 0.007 0.000 0.348 282 F C 0.850 176.695 175.800 0.074 0.000 1.124 282 F CA -0.395 57.647 58.000 0.070 0.000 1.008 282 F CB 2.023 41.085 39.000 0.104 0.000 1.139 282 F HN 0.772 nan 8.300 nan 0.000 0.452 283 A N 2.962 125.876 122.820 0.158 0.000 2.371 283 A HA 0.648 4.972 4.320 0.007 0.000 0.257 283 A C -0.134 177.499 177.584 0.082 0.000 1.089 283 A CA -0.525 51.579 52.037 0.112 0.000 0.794 283 A CB 0.294 19.325 19.000 0.051 0.000 1.029 283 A HN 0.575 nan 8.150 nan 0.000 0.488 284 V N 1.537 121.525 119.914 0.124 0.000 3.083 284 V HA 0.206 4.331 4.120 0.007 0.000 0.306 284 V C -0.009 176.123 176.094 0.063 0.000 1.077 284 V CA -0.768 61.615 62.300 0.138 0.000 1.073 284 V CB 0.718 32.726 31.823 0.309 0.000 1.081 284 V HN 0.648 nan 8.190 nan 0.000 0.474 285 L N 2.594 123.866 121.223 0.082 0.000 2.360 285 L HA 0.335 4.680 4.340 0.007 0.000 0.276 285 L C 0.259 177.188 176.870 0.098 0.000 1.121 285 L CA 0.342 55.221 54.840 0.064 0.000 0.845 285 L CB -0.539 41.568 42.059 0.081 0.000 1.143 285 L HN 0.573 nan 8.230 nan 0.000 0.452 286 D N 3.025 123.464 120.400 0.066 0.000 2.225 286 D HA 0.304 4.948 4.640 0.007 0.000 0.249 286 D C 0.313 176.648 176.300 0.060 0.000 1.052 286 D CA -0.034 54.006 54.000 0.066 0.000 0.909 286 D CB 1.685 42.515 40.800 0.050 0.000 1.186 286 D HN 0.536 nan 8.370 nan 0.000 0.431 287 Q N 0.810 120.647 119.800 0.062 0.000 2.147 287 Q HA 0.145 4.489 4.340 0.007 0.000 0.287 287 Q C -0.839 175.189 176.000 0.047 0.000 0.863 287 Q CA -0.558 55.278 55.803 0.055 0.000 1.073 287 Q CB -0.408 28.369 28.738 0.066 0.000 1.298 287 Q HN 0.152 nan 8.270 nan 0.000 0.411 288 D N 3.210 123.636 120.400 0.043 0.000 2.914 288 D HA -0.205 4.439 4.640 0.007 0.000 0.193 288 D C 0.652 176.972 176.300 0.033 0.000 1.104 288 D CA 2.413 56.436 54.000 0.037 0.000 0.769 288 D CB 0.436 41.255 40.800 0.032 0.000 1.156 288 D HN 0.534 nan 8.370 nan 0.000 0.511 289 Q N -1.448 118.371 119.800 0.031 0.000 2.436 289 Q HA -0.332 4.012 4.340 0.007 0.000 0.264 289 Q C -0.221 175.796 176.000 0.027 0.000 1.093 289 Q CA 1.574 57.393 55.803 0.027 0.000 0.994 289 Q CB -1.644 27.108 28.738 0.023 0.000 1.434 289 Q HN 0.245 nan 8.270 nan 0.000 0.520 290 K N 1.728 122.147 120.400 0.031 0.000 2.062 290 K HA 0.000 4.324 4.320 0.007 0.000 0.251 290 K C 0.867 177.483 176.600 0.027 0.000 1.113 290 K CA 0.683 56.988 56.287 0.031 0.000 1.096 290 K CB -0.270 32.252 32.500 0.038 0.000 1.099 290 K HN 0.553 nan 8.250 nan 0.000 0.350 291 E N 2.271 122.485 120.200 0.023 0.000 2.265 291 E HA -0.155 4.199 4.350 0.007 0.000 0.196 291 E C 0.717 177.328 176.600 0.019 0.000 0.996 291 E CA 1.137 57.549 56.400 0.020 0.000 0.832 291 E CB 0.052 29.763 29.700 0.017 0.000 0.756 291 E HN 0.536 nan 8.360 nan 0.000 0.491 292 I N 1.290 121.872 120.570 0.019 0.000 3.793 292 I HA 0.049 4.224 4.170 0.007 0.000 0.315 292 I C 0.234 176.363 176.117 0.020 0.000 1.275 292 I CA -0.137 61.173 61.300 0.017 0.000 1.214 292 I CB -0.597 37.412 38.000 0.015 0.000 1.018 292 I HN 0.189 nan 8.210 nan 0.000 0.439 293 I N -0.909 119.676 120.570 0.026 0.000 3.138 293 I HA -0.124 4.050 4.170 0.007 0.000 0.286 293 I C 1.347 177.482 176.117 0.029 0.000 1.194 293 I CA 0.244 61.563 61.300 0.032 0.000 1.392 293 I CB -0.688 37.334 38.000 0.037 0.000 1.476 293 I HN 0.076 nan 8.210 nan 0.000 0.579 294 D N 4.380 124.796 120.400 0.027 0.000 2.244 294 D HA -0.267 4.378 4.640 0.007 0.000 0.197 294 D C 1.433 177.750 176.300 0.029 0.000 1.006 294 D CA 2.433 56.447 54.000 0.023 0.000 0.888 294 D CB 0.207 41.021 40.800 0.024 0.000 0.912 294 D HN 0.989 nan 8.370 nan 0.000 0.452 295 T N -1.006 113.570 114.554 0.036 0.000 13.374 295 T HA -0.414 3.940 4.350 0.007 0.000 0.418 295 T C 0.279 175.001 174.700 0.037 0.000 1.442 295 T CA 1.868 63.990 62.100 0.038 0.000 2.353 295 T CB -1.568 67.321 68.868 0.034 0.000 2.797 295 T HN 0.382 nan 8.240 nan 0.000 0.579 296 N N 2.954 121.675 118.700 0.036 0.000 2.374 296 N HA 0.362 5.106 4.740 0.007 0.000 0.269 296 N C 0.988 176.523 175.510 0.041 0.000 1.310 296 N CA 0.987 54.062 53.050 0.042 0.000 0.877 296 N CB 0.065 38.576 38.487 0.041 0.000 1.096 296 N HN 1.148 nan 8.380 nan 0.000 0.484 297 G N 0.631 109.460 108.800 0.049 0.000 2.131 297 G HA2 -0.215 3.749 3.960 0.007 0.000 0.223 297 G HA3 -0.215 3.749 3.960 0.007 0.000 0.223 297 G C 0.641 175.562 174.900 0.035 0.000 0.990 297 G CA 0.102 45.230 45.100 0.045 0.000 0.671 297 G HN 0.750 nan 8.290 nan 0.000 0.521 298 A N -0.322 122.521 122.820 0.038 0.000 2.140 298 A HA 0.628 4.952 4.320 0.007 0.000 0.209 298 A C 2.400 180.017 177.584 0.054 0.000 1.181 298 A CA 1.524 53.588 52.037 0.045 0.000 0.824 298 A CB -0.245 18.787 19.000 0.054 0.000 0.879 298 A HN 1.420 nan 8.150 nan 0.000 0.480 299 G N 0.086 108.906 108.800 0.033 0.000 2.471 299 G HA2 -0.143 3.821 3.960 0.007 0.000 0.219 299 G HA3 -0.143 3.821 3.960 0.007 0.000 0.219 299 G C 0.926 175.823 174.900 -0.005 0.000 1.125 299 G CA 1.150 46.253 45.100 0.006 0.000 0.775 299 G HN 0.390 nan 8.290 nan 0.000 0.548 300 D N 0.991 121.392 120.400 0.003 0.000 2.144 300 D HA 0.024 4.668 4.640 0.007 0.000 0.200 300 D C 2.767 179.042 176.300 -0.041 0.000 0.978 300 D CA 1.090 55.078 54.000 -0.020 0.000 0.833 300 D CB -0.302 40.506 40.800 0.014 0.000 0.961 300 D HN 0.287 nan 8.370 nan 0.000 0.470 301 A N 0.052 122.871 122.820 -0.002 0.000 1.969 301 A HA -0.120 4.205 4.320 0.007 0.000 0.218 301 A C 2.064 179.638 177.584 -0.017 0.000 1.169 301 A CA 0.711 52.744 52.037 -0.006 0.000 0.635 301 A CB -0.919 18.092 19.000 0.018 0.000 0.810 301 A HN 0.261 nan 8.150 nan 0.000 0.445 302 F N 0.659 120.530 119.950 -0.132 0.000 2.046 302 F HA -0.201 4.331 4.527 0.008 0.000 0.297 302 F C 2.266 177.949 175.800 -0.196 0.000 1.123 302 F CA 2.206 60.113 58.000 -0.154 0.000 1.199 302 F CB -0.302 38.594 39.000 -0.173 0.000 0.972 302 F HN 0.035 nan 8.300 nan 0.000 0.474 303 V N 0.672 120.572 119.914 -0.023 0.000 2.324 303 V HA -0.321 3.803 4.120 0.007 0.000 0.250 303 V C 2.652 178.510 176.094 -0.394 0.000 1.060 303 V CA 2.021 64.014 62.300 -0.512 0.000 1.042 303 V CB -1.683 29.535 31.823 -1.008 0.000 0.650 303 V HN 0.619 nan 8.190 nan 0.000 0.450 304 G N -0.171 108.480 108.800 -0.249 0.000 2.484 304 G HA2 -0.147 3.817 3.960 0.007 0.000 0.215 304 G HA3 -0.147 3.817 3.960 0.007 0.000 0.215 304 G C 1.691 176.517 174.900 -0.124 0.000 1.219 304 G CA 0.904 45.902 45.100 -0.170 0.000 0.791 304 G HN 0.581 nan 8.290 nan 0.000 0.550 305 G N 0.508 109.228 108.800 -0.133 0.000 2.556 305 G HA2 -0.340 3.624 3.960 0.007 0.000 0.220 305 G HA3 -0.340 3.624 3.960 0.007 0.000 0.220 305 G C 1.686 176.507 174.900 -0.131 0.000 1.156 305 G CA 1.241 46.247 45.100 -0.156 0.000 0.766 305 G HN 0.366 nan 8.290 nan 0.000 0.583 306 F N 1.071 120.845 119.950 -0.294 0.000 2.134 306 F HA 0.044 4.576 4.527 0.008 0.000 0.299 306 F C 2.474 178.214 175.800 -0.099 0.000 1.097 306 F CA 1.224 59.111 58.000 -0.188 0.000 1.264 306 F CB -0.229 38.734 39.000 -0.062 0.000 1.001 306 F HN 0.079 nan 8.300 nan 0.000 0.479 307 L N -0.064 121.288 121.223 0.215 0.000 2.093 307 L HA -0.204 4.141 4.340 0.007 0.000 0.208 307 L C 2.713 179.590 176.870 0.013 0.000 1.085 307 L CA 1.372 56.296 54.840 0.139 0.000 0.755 307 L CB -0.947 41.102 42.059 -0.016 0.000 0.904 307 L HN 0.298 nan 8.230 nan 0.000 0.435 308 S N -1.134 114.537 115.700 -0.048 0.000 2.440 308 S HA -0.196 4.278 4.470 0.007 0.000 0.238 308 S C 1.798 176.340 174.600 -0.096 0.000 1.010 308 S CA 0.891 59.045 58.200 -0.076 0.000 0.972 308 S CB -0.148 62.986 63.200 -0.111 0.000 0.774 308 S HN 0.425 nan 8.310 nan 0.000 0.501 309 Q N 0.026 119.744 119.800 -0.136 0.000 2.378 309 Q HA 0.398 4.742 4.340 0.007 0.000 0.216 309 Q C 1.838 177.739 176.000 -0.165 0.000 0.892 309 Q CA 0.278 55.980 55.803 -0.169 0.000 0.931 309 Q CB 0.101 28.696 28.738 -0.238 0.000 1.086 309 Q HN 0.656 nan 8.270 nan 0.000 0.528 310 L N -0.203 120.938 121.223 -0.137 0.000 2.416 310 L HA 0.108 4.452 4.340 0.007 0.000 0.216 310 L C 1.789 178.651 176.870 -0.014 0.000 1.098 310 L CA 0.425 55.219 54.840 -0.077 0.000 0.840 310 L CB 0.196 42.267 42.059 0.019 0.000 0.981 310 L HN 0.000 nan 8.230 nan 0.000 0.462 311 V N -0.924 118.985 119.914 -0.009 0.000 3.141 311 V HA -0.052 4.072 4.120 0.007 0.000 0.265 311 V C 1.431 177.518 176.094 -0.012 0.000 1.126 311 V CA 1.872 64.174 62.300 0.004 0.000 1.141 311 V CB -0.374 31.452 31.823 0.006 0.000 0.743 311 V HN 0.652 nan 8.190 nan 0.000 0.492 312 S N 0.201 115.881 115.700 -0.033 0.000 2.578 312 S HA 0.213 4.687 4.470 0.007 0.000 0.231 312 S C 0.349 174.926 174.600 -0.039 0.000 0.994 312 S CA 0.294 58.472 58.200 -0.037 0.000 0.956 312 S CB -0.180 62.990 63.200 -0.049 0.000 0.870 312 S HN 0.812 nan 8.310 nan 0.000 0.494 313 D N 2.312 122.690 120.400 -0.037 0.000 3.205 313 D HA -0.183 4.461 4.640 0.007 0.000 0.227 313 D C -0.415 175.852 176.300 -0.054 0.000 1.171 313 D CA 0.926 54.904 54.000 -0.037 0.000 0.929 313 D CB -0.950 39.838 40.800 -0.020 0.000 0.900 313 D HN 0.402 nan 8.370 nan 0.000 0.404 314 K N 2.072 122.422 120.400 -0.084 0.000 2.313 314 K HA 0.642 4.966 4.320 0.007 0.000 0.235 314 K C -2.397 174.141 176.600 -0.103 0.000 1.035 314 K CA -2.010 54.221 56.287 -0.093 0.000 0.868 314 K CB 0.848 33.276 32.500 -0.120 0.000 1.232 314 K HN 0.067 nan 8.250 nan 0.000 0.459 315 P HA 0.059 nan 4.420 nan 0.000 0.267 315 P C 0.661 177.885 177.300 -0.127 0.000 1.205 315 P CA 0.130 63.185 63.100 -0.075 0.000 0.765 315 P CB 0.371 32.043 31.700 -0.048 0.000 0.828 316 L N 1.943 123.100 121.223 -0.110 0.000 2.197 316 L HA -0.250 4.094 4.340 0.007 0.000 0.215 316 L C 2.231 178.971 176.870 -0.215 0.000 1.095 316 L CA 2.298 57.044 54.840 -0.156 0.000 0.764 316 L CB -1.208 40.825 42.059 -0.044 0.000 0.897 316 L HN 0.516 nan 8.230 nan 0.000 0.436 317 T N -3.777 110.697 114.554 -0.134 0.000 2.904 317 T HA -0.179 4.176 4.350 0.007 0.000 0.267 317 T C 1.661 176.272 174.700 -0.148 0.000 1.059 317 T CA 1.173 63.191 62.100 -0.137 0.000 1.137 317 T CB -0.063 68.876 68.868 0.117 0.000 0.879 317 T HN 0.196 nan 8.240 nan 0.000 0.467 318 E N 0.235 120.349 120.200 -0.144 0.000 2.299 318 E HA 0.092 4.446 4.350 0.007 0.000 0.193 318 E C 1.936 178.394 176.600 -0.237 0.000 0.998 318 E CA 0.421 56.733 56.400 -0.146 0.000 0.851 318 E CB -0.898 28.731 29.700 -0.118 0.000 0.795 318 E HN 0.615 nan 8.360 nan 0.000 0.492 319 C N -0.159 118.907 119.300 -0.390 0.000 2.466 319 C HA 0.115 4.579 4.460 0.007 0.000 0.278 319 C C 2.515 177.215 174.990 -0.483 0.000 1.288 319 C CA 0.335 58.938 59.018 -0.693 0.000 1.722 319 C CB -0.830 26.054 27.740 -1.426 0.000 2.017 319 C HN 0.444 nan 8.230 nan 0.000 0.488 320 I N 0.360 120.761 120.570 -0.281 0.000 2.756 320 I HA -0.128 4.046 4.170 0.007 0.000 0.262 320 I C 2.740 178.888 176.117 0.051 0.000 1.225 320 I CA 0.989 62.271 61.300 -0.030 0.000 1.472 320 I CB -0.356 37.573 38.000 -0.119 0.000 1.094 320 I HN 0.274 nan 8.210 nan 0.000 0.454 321 R N 0.294 120.768 120.500 -0.044 0.000 2.062 321 R HA -0.082 4.263 4.340 0.007 0.000 0.229 321 R C 2.260 178.594 176.300 0.055 0.000 1.128 321 R CA 1.360 57.470 56.100 0.017 0.000 0.960 321 R CB -0.188 30.088 30.300 -0.039 0.000 0.855 321 R HN 0.353 nan 8.270 nan 0.000 0.432 322 A N 0.003 122.793 122.820 -0.049 0.000 2.066 322 A HA 0.010 4.334 4.320 0.007 0.000 0.218 322 A C 2.164 179.655 177.584 -0.155 0.000 1.157 322 A CA 1.250 53.264 52.037 -0.039 0.000 0.670 322 A CB -0.691 18.249 19.000 -0.100 0.000 0.804 322 A HN 0.537 nan 8.150 nan 0.000 0.453 323 G N -0.919 107.643 108.800 -0.398 0.000 2.450 323 G HA2 -0.250 3.714 3.960 0.007 0.000 0.220 323 G HA3 -0.250 3.714 3.960 0.007 0.000 0.220 323 G C 1.441 175.937 174.900 -0.673 0.000 1.130 323 G CA 1.187 45.678 45.100 -1.015 0.000 0.760 323 G HN 0.766 nan 8.290 nan 0.000 0.557 324 H N -2.026 116.922 119.070 -0.202 0.000 2.451 324 H HA 0.060 4.620 4.556 0.007 0.000 0.294 324 H C 2.059 177.454 175.328 0.111 0.000 1.028 324 H CA 0.503 56.565 56.048 0.022 0.000 1.349 324 H CB -0.165 29.635 29.762 0.064 0.000 1.444 324 H HN 0.453 nan 8.280 nan 0.000 0.538 325 Y N 2.010 122.345 120.300 0.058 0.000 2.114 325 Y HA -0.306 4.248 4.550 0.007 0.000 0.282 325 Y C 2.717 178.636 175.900 0.031 0.000 1.165 325 Y CA 0.921 59.037 58.100 0.026 0.000 1.148 325 Y CB 0.055 38.498 38.460 -0.027 0.000 0.972 325 Y HN 0.182 nan 8.280 nan 0.000 0.504 326 A N 0.663 123.521 122.820 0.064 0.000 1.845 326 A HA 0.012 4.336 4.320 0.007 0.000 0.215 326 A C 1.381 178.994 177.584 0.048 0.000 1.195 326 A CA 1.230 53.259 52.037 -0.013 0.000 0.616 326 A CB -1.157 17.795 19.000 -0.080 0.000 0.832 326 A HN 0.415 nan 8.150 nan 0.000 0.443 327 A N 0.621 123.463 122.820 0.038 0.000 2.478 327 A HA 0.582 4.906 4.320 0.007 0.000 0.327 327 A C 0.115 177.768 177.584 0.114 0.000 1.431 327 A CA 0.250 52.331 52.037 0.073 0.000 1.014 327 A CB -0.445 18.607 19.000 0.086 0.000 1.143 327 A HN 0.880 nan 8.150 nan 0.000 0.532 328 S N 1.618 117.392 115.700 0.122 0.000 2.579 328 S HA 0.583 5.058 4.470 0.007 0.000 0.272 328 S C 0.463 175.133 174.600 0.116 0.000 1.141 328 S CA -0.426 57.833 58.200 0.099 0.000 0.843 328 S CB 1.361 64.604 63.200 0.072 0.000 1.122 328 S HN 0.948 nan 8.310 nan 0.000 0.468 329 I N -0.161 120.465 120.570 0.093 0.000 3.854 329 I HA 0.311 4.486 4.170 0.007 0.000 0.312 329 I C -0.387 175.747 176.117 0.028 0.000 1.273 329 I CA 0.045 61.392 61.300 0.079 0.000 1.298 329 I CB -0.413 37.622 38.000 0.060 0.000 1.071 329 I HN 0.635 nan 8.210 nan 0.000 0.428 330 I N 0.000 120.586 120.570 0.026 0.000 2.984 330 I HA 0.000 4.174 4.170 0.007 0.000 0.288 330 I CA 0.000 61.307 61.300 0.012 0.000 1.566 330 I CB 0.000 38.005 38.000 0.009 0.000 1.214 330 I HN 0.000 nan 8.210 nan 0.000 0.494