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 3mq4_1_A DATA FIRST_RESID 41 DATA SEQUENCE HSIRIEGDVT LGGLFPVHAK GXXXXXcGDI KRENGIHRLE AMLYALDQIN DATA SEQUENCE SDPNLLPNVT LGARILDTcS RDTYALEQSL TFVQALIQKD TXXXXXXXXX DATA SEQUENCE XXXXXKPEKV VGVIGASGSS VSIMVANILR LFQIPQISYA STAPELSDDR DATA SEQUENCE RYDFFSRVVP PDSFQAQAMV DIVKALGWNY VSTLXXXGSY GEKGVESFTQ DATA SEQUENCE ISXXXGGLSI AQSVRIPQEX XXXXXDFDRI IKQLLDTXXX XAVVIFANDE DATA SEQUENCE DIKQILXXXX XXXXXXHFLW VGSXXXXXXX XXXXXXXXXX EGAITIQPKR DATA SEQUENCE ATVEGFDAYF TSRTLENNRR NVWFAEYWEE NFNcKLXXXX XXXXXXXXKc DATA SEQUENCE TGQERIGKDS NYEQEGKVQF VIDAVYAMAH ALHHMNKDLc AXXXXVcPEM DATA SEQUENCE EQAGGKKLLK YIRNVNFNGS AGTPVMFNKN GDAPGRYDIF QYQXXXXXNP DATA SEQUENCE GYRLIGQWTD ELQLNIEDM 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 41 H HA 0.000 nan 4.556 nan 0.000 0.296 41 H C 0.000 175.395 175.328 0.112 0.000 0.993 41 H CA 0.000 56.081 56.048 0.055 0.000 1.023 41 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 42 S N 1.727 117.510 115.700 0.138 0.000 2.651 42 S HA 0.650 5.116 4.470 -0.006 0.000 0.279 42 S C -0.629 173.965 174.600 -0.010 0.000 1.148 42 S CA -0.951 57.348 58.200 0.165 0.000 0.837 42 S CB 1.771 65.164 63.200 0.322 0.000 1.138 42 S HN 0.431 nan 8.310 nan 0.000 0.478 43 I N 1.372 121.980 120.570 0.064 0.000 2.396 43 I HA 0.561 4.728 4.170 -0.006 0.000 0.289 43 I C 0.852 177.043 176.117 0.123 0.000 1.056 43 I CA -0.176 61.160 61.300 0.059 0.000 1.365 43 I CB 0.693 38.770 38.000 0.128 0.000 1.407 43 I HN 0.889 nan 8.210 nan 0.000 0.509 44 R N 6.199 126.744 120.500 0.075 0.000 2.371 44 R HA 0.793 5.130 4.340 -0.006 0.000 0.312 44 R C -0.735 175.597 176.300 0.054 0.000 0.980 44 R CA -0.303 55.843 56.100 0.078 0.000 0.867 44 R CB 0.788 31.126 30.300 0.062 0.000 1.163 44 R HN 0.631 nan 8.270 nan 0.000 0.492 45 I N 0.772 121.378 120.570 0.059 0.000 2.330 45 I HA 0.869 5.036 4.170 -0.006 0.000 0.289 45 I C 0.586 176.720 176.117 0.029 0.000 1.001 45 I CA -0.846 60.476 61.300 0.037 0.000 1.193 45 I CB 0.513 38.534 38.000 0.035 0.000 1.345 45 I HN 1.076 nan 8.210 nan 0.000 0.461 46 E N 3.766 123.976 120.200 0.017 0.000 2.413 46 E HA 0.650 4.997 4.350 -0.006 0.000 0.263 46 E C 0.486 177.087 176.600 0.002 0.000 1.015 46 E CA 0.157 56.563 56.400 0.011 0.000 0.916 46 E CB 0.883 30.586 29.700 0.006 0.000 0.947 46 E HN 2.485 nan 8.360 nan 0.000 0.440 47 G N 0.123 108.923 108.800 0.001 0.000 2.646 47 G HA2 0.419 4.376 3.960 -0.006 0.000 0.291 47 G HA3 0.419 4.376 3.960 -0.006 0.000 0.291 47 G C -0.030 174.865 174.900 -0.007 0.000 1.445 47 G CA 0.046 45.141 45.100 -0.008 0.000 0.814 47 G HN 0.380 nan 8.290 nan 0.000 0.495 48 D N -1.088 119.303 120.400 -0.014 0.000 2.144 48 D HA -0.036 4.601 4.640 -0.006 0.000 0.200 48 D C 0.801 177.095 176.300 -0.010 0.000 0.978 48 D CA 1.333 55.325 54.000 -0.013 0.000 0.833 48 D CB 0.597 41.386 40.800 -0.018 0.000 0.961 48 D HN 0.097 nan 8.370 nan 0.000 0.470 49 V N 0.470 120.375 119.914 -0.014 0.000 2.656 49 V HA 0.256 4.373 4.120 -0.006 0.000 0.307 49 V C -0.419 175.670 176.094 -0.009 0.000 1.051 49 V CA -0.436 61.857 62.300 -0.011 0.000 0.893 49 V CB 2.358 34.171 31.823 -0.017 0.000 0.999 49 V HN -0.067 nan 8.190 nan 0.000 0.426 50 T N 6.406 120.959 114.554 -0.001 0.000 2.823 50 T HA 0.609 4.956 4.350 -0.006 0.000 0.279 50 T C -0.550 174.145 174.700 -0.008 0.000 0.998 50 T CA -0.364 61.740 62.100 0.008 0.000 0.994 50 T CB 1.126 70.013 68.868 0.031 0.000 0.960 50 T HN 0.348 nan 8.240 nan 0.000 0.448 51 L N 2.698 123.916 121.223 -0.008 0.000 2.287 51 L HA 0.559 4.896 4.340 -0.006 0.000 0.287 51 L C 1.061 177.900 176.870 -0.051 0.000 1.022 51 L CA -0.891 53.927 54.840 -0.037 0.000 0.814 51 L CB 1.238 43.290 42.059 -0.011 0.000 1.217 51 L HN 0.776 nan 8.230 nan 0.000 0.420 52 G N 1.759 110.422 108.800 -0.229 0.000 2.467 52 G HA2 0.506 4.463 3.960 -0.006 0.000 0.257 52 G HA3 0.506 4.463 3.960 -0.006 0.000 0.257 52 G C -0.148 174.610 174.900 -0.237 0.000 1.227 52 G CA -0.139 44.686 45.100 -0.460 0.000 0.835 52 G HN 0.718 nan 8.290 nan 0.000 0.556 53 G N -0.086 108.757 108.800 0.071 0.000 2.662 53 G HA2 0.566 4.523 3.960 -0.006 0.000 0.302 53 G HA3 0.566 4.523 3.960 -0.006 0.000 0.302 53 G C -1.081 173.964 174.900 0.242 0.000 1.389 53 G CA -0.646 44.559 45.100 0.175 0.000 0.998 53 G HN 0.613 nan 8.290 nan 0.000 0.502 54 L N 1.729 122.884 121.223 -0.113 0.000 2.372 54 L HA 0.580 4.917 4.340 -0.006 0.000 0.274 54 L C -1.275 175.367 176.870 -0.380 0.000 0.988 54 L CA -0.545 54.276 54.840 -0.031 0.000 0.833 54 L CB 1.601 43.710 42.059 0.083 0.000 1.236 54 L HN 0.419 nan 8.230 nan 0.000 0.410 55 F N 3.548 123.623 119.950 0.208 0.000 2.565 55 F HA 0.439 4.963 4.527 -0.006 0.000 0.313 55 F C -2.066 173.763 175.800 0.049 0.000 1.091 55 F CA -1.943 56.156 58.000 0.165 0.000 0.915 55 F CB 2.173 41.231 39.000 0.097 0.000 1.208 55 F HN 0.252 nan 8.300 nan 0.000 0.453 56 P HA 0.100 nan 4.420 nan 0.000 0.225 56 P C 0.743 178.023 177.300 -0.034 0.000 1.813 56 P CA 0.151 63.294 63.100 0.071 0.000 1.013 56 P CB 0.264 32.012 31.700 0.080 0.000 1.961 57 V N 0.977 120.786 119.914 -0.175 0.000 2.282 57 V HA -0.210 3.907 4.120 -0.006 0.000 0.249 57 V C 0.915 176.674 176.094 -0.559 0.000 1.057 57 V CA 1.818 63.852 62.300 -0.444 0.000 1.032 57 V CB -1.447 29.838 31.823 -0.896 0.000 0.645 57 V HN 0.488 nan 8.190 nan 0.000 0.447 58 H N -1.900 117.066 119.070 -0.174 0.000 2.573 58 H HA 0.744 5.297 4.556 -0.006 0.000 0.351 58 H C 0.140 175.410 175.328 -0.097 0.000 1.163 58 H CA -0.041 55.934 56.048 -0.121 0.000 1.205 58 H CB 1.236 30.910 29.762 -0.146 0.000 1.605 58 H HN 0.351 nan 8.280 nan 0.000 0.525 59 A N 0.839 123.690 122.820 0.052 0.000 2.257 59 A HA 0.626 4.943 4.320 -0.006 0.000 0.289 59 A C 0.039 177.617 177.584 -0.011 0.000 1.095 59 A CA -0.421 51.622 52.037 0.010 0.000 0.836 59 A CB -0.073 18.931 19.000 0.007 0.000 1.111 59 A HN 0.815 nan 8.150 nan 0.000 0.497 60 K N 0.307 120.696 120.400 -0.017 0.000 2.322 60 K HA 0.532 4.849 4.320 -0.006 0.000 0.283 60 K C 0.513 177.101 176.600 -0.020 0.000 1.042 60 K CA 0.070 56.342 56.287 -0.027 0.000 0.958 60 K CB 0.255 32.746 32.500 -0.013 0.000 0.984 60 K HN 1.607 nan 8.250 nan 0.000 0.473 68 G N 0.123 108.840 108.800 -0.137 0.000 2.350 68 G HA2 0.479 4.436 3.960 -0.006 0.000 0.276 68 G HA3 0.479 4.436 3.960 -0.006 0.000 0.276 68 G C -1.156 173.749 174.900 0.008 0.000 1.313 68 G CA 0.885 45.955 45.100 -0.050 0.000 0.903 68 G HN 1.516 nan 8.290 nan 0.000 0.490 69 D N -1.232 119.220 120.400 0.087 0.000 2.312 69 D HA 0.647 5.284 4.640 -0.006 0.000 0.248 69 D C 0.764 177.205 176.300 0.235 0.000 1.086 69 D CA 0.224 54.323 54.000 0.164 0.000 0.948 69 D CB 1.523 42.368 40.800 0.075 0.000 1.162 69 D HN 1.368 nan 8.370 nan 0.000 0.446 70 I N 0.380 121.076 120.570 0.209 0.000 2.710 70 I HA 0.494 4.660 4.170 -0.006 0.000 0.286 70 I C 1.042 177.140 176.117 -0.030 0.000 1.181 70 I CA -0.122 61.162 61.300 -0.026 0.000 1.430 70 I CB 0.032 38.030 38.000 -0.003 0.000 1.367 70 I HN 0.861 nan 8.210 nan 0.000 0.577 71 K N 5.753 126.102 120.400 -0.084 0.000 2.299 71 K HA 0.696 5.012 4.320 -0.006 0.000 0.268 71 K C 1.168 177.753 176.600 -0.025 0.000 1.075 71 K CA 0.064 56.324 56.287 -0.045 0.000 0.936 71 K CB 0.505 32.977 32.500 -0.046 0.000 1.228 71 K HN 1.129 nan 8.250 nan 0.000 0.454 72 R N 1.297 121.804 120.500 0.013 0.000 2.103 72 R HA -0.195 4.142 4.340 -0.006 0.000 0.234 72 R C 1.947 178.089 176.300 -0.264 0.000 1.132 72 R CA 2.484 58.634 56.100 0.084 0.000 0.925 72 R CB -1.124 29.240 30.300 0.107 0.000 0.842 72 R HN 0.886 nan 8.270 nan 0.000 0.430 73 E N 0.229 120.214 120.200 -0.359 0.000 2.024 73 E HA -0.033 4.314 4.350 -0.006 0.000 0.190 73 E C 2.037 178.514 176.600 -0.205 0.000 0.974 73 E CA 0.715 56.773 56.400 -0.569 0.000 0.810 73 E CB -0.055 29.499 29.700 -0.243 0.000 0.775 73 E HN 0.543 nan 8.360 nan 0.000 0.453 74 N N 0.501 119.162 118.700 -0.066 0.000 2.289 74 N HA -0.109 4.628 4.740 -0.006 0.000 0.184 74 N C 1.671 177.225 175.510 0.074 0.000 1.016 74 N CA 1.193 54.268 53.050 0.042 0.000 0.872 74 N CB 0.026 38.545 38.487 0.053 0.000 0.973 74 N HN 0.162 nan 8.380 nan 0.000 0.433 75 G N 1.293 110.094 108.800 0.001 0.000 2.760 75 G HA2 0.060 4.017 3.960 -0.006 0.000 0.214 75 G HA3 0.060 4.017 3.960 -0.006 0.000 0.214 75 G C 1.480 176.358 174.900 -0.037 0.000 1.212 75 G CA -0.141 44.958 45.100 -0.001 0.000 0.858 75 G HN 0.005 nan 8.290 nan 0.000 0.611 76 I N 1.241 121.784 120.570 -0.045 0.000 2.142 76 I HA -0.133 4.034 4.170 -0.006 0.000 0.240 76 I C 2.450 178.614 176.117 0.079 0.000 1.078 76 I CA 1.534 62.824 61.300 -0.016 0.000 1.343 76 I CB -1.610 36.308 38.000 -0.136 0.000 1.046 76 I HN 0.301 nan 8.210 nan 0.000 0.405 77 H N 0.408 119.485 119.070 0.012 0.000 2.319 77 H HA -0.111 4.442 4.556 -0.005 0.000 0.299 77 H C 2.518 177.813 175.328 -0.055 0.000 1.092 77 H CA 1.045 57.171 56.048 0.130 0.000 1.302 77 H CB -0.008 29.852 29.762 0.163 0.000 1.373 77 H HN 0.263 nan 8.280 nan 0.000 0.497 78 R N 0.672 121.167 120.500 -0.008 0.000 2.091 78 R HA -0.148 4.189 4.340 -0.006 0.000 0.238 78 R C 2.587 178.510 176.300 -0.628 0.000 1.136 78 R CA 1.632 57.612 56.100 -0.199 0.000 0.959 78 R CB -0.383 29.915 30.300 -0.004 0.000 0.856 78 R HN 0.316 nan 8.270 nan 0.000 0.437 79 L N -0.261 120.460 121.223 -0.836 0.000 2.072 79 L HA -0.001 4.335 4.340 -0.006 0.000 0.205 79 L C 1.890 178.475 176.870 -0.475 0.000 1.079 79 L CA 1.676 55.730 54.840 -1.311 0.000 0.752 79 L CB -0.500 41.097 42.059 -0.770 0.000 0.906 79 L HN -0.106 nan 8.230 nan 0.000 0.436 80 E N 0.933 121.081 120.200 -0.087 0.000 2.204 80 E HA -0.143 4.203 4.350 -0.006 0.000 0.195 80 E C 2.299 179.112 176.600 0.354 0.000 0.990 80 E CA 1.295 57.839 56.400 0.240 0.000 0.821 80 E CB -0.213 29.736 29.700 0.415 0.000 0.750 80 E HN 0.704 nan 8.360 nan 0.000 0.477 81 A N 0.954 123.786 122.820 0.021 0.000 1.969 81 A HA -0.111 4.206 4.320 -0.006 0.000 0.218 81 A C 2.163 179.742 177.584 -0.009 0.000 1.169 81 A CA 1.353 53.270 52.037 -0.200 0.000 0.635 81 A CB -0.405 18.263 19.000 -0.552 0.000 0.810 81 A HN 0.260 nan 8.150 nan 0.000 0.445 82 M N -0.821 118.735 119.600 -0.072 0.000 2.254 82 M HA 0.033 4.510 4.480 -0.006 0.000 0.265 82 M C 1.656 177.969 176.300 0.021 0.000 1.066 82 M CA 1.289 56.602 55.300 0.022 0.000 1.123 82 M CB -0.166 32.508 32.600 0.124 0.000 1.388 82 M HN 0.380 nan 8.290 nan 0.000 0.425 83 L N -0.984 120.255 121.223 0.027 0.000 2.072 83 L HA -0.170 4.166 4.340 -0.006 0.000 0.205 83 L C 2.504 179.337 176.870 -0.063 0.000 1.079 83 L CA 1.145 55.998 54.840 0.022 0.000 0.752 83 L CB -0.912 41.200 42.059 0.089 0.000 0.906 83 L HN 0.346 nan 8.230 nan 0.000 0.436 84 Y N 0.956 121.136 120.300 -0.199 0.000 2.181 84 Y HA -0.294 4.253 4.550 -0.005 0.000 0.288 84 Y C 2.448 178.252 175.900 -0.159 0.000 1.146 84 Y CA 1.319 59.199 58.100 -0.367 0.000 1.164 84 Y CB -0.327 38.035 38.460 -0.163 0.000 0.982 84 Y HN 0.102 nan 8.280 nan 0.000 0.515 85 A N 0.475 123.207 122.820 -0.147 0.000 1.877 85 A HA -0.168 4.148 4.320 -0.006 0.000 0.216 85 A C 2.276 179.679 177.584 -0.302 0.000 1.186 85 A CA 1.962 53.890 52.037 -0.182 0.000 0.620 85 A CB -1.198 17.793 19.000 -0.014 0.000 0.822 85 A HN 0.559 nan 8.150 nan 0.000 0.443 86 L N -0.649 120.446 121.223 -0.214 0.000 2.201 86 L HA -0.116 4.221 4.340 -0.006 0.000 0.212 86 L C 2.799 179.542 176.870 -0.211 0.000 1.105 86 L CA 1.331 56.052 54.840 -0.198 0.000 0.775 86 L CB -0.989 41.006 42.059 -0.106 0.000 0.913 86 L HN 0.613 nan 8.230 nan 0.000 0.440 87 D N -1.102 119.151 120.400 -0.245 0.000 2.123 87 D HA -0.176 4.460 4.640 -0.006 0.000 0.200 87 D C 2.083 178.223 176.300 -0.266 0.000 0.976 87 D CA 0.891 54.748 54.000 -0.237 0.000 0.831 87 D CB -0.186 40.447 40.800 -0.278 0.000 0.974 87 D HN 0.256 nan 8.370 nan 0.000 0.469 88 Q N -0.191 119.382 119.800 -0.378 0.000 2.016 88 Q HA -0.006 4.331 4.340 -0.006 0.000 0.200 88 Q C 2.588 178.460 176.000 -0.213 0.000 0.978 88 Q CA 0.807 56.428 55.803 -0.303 0.000 0.833 88 Q CB -0.437 28.107 28.738 -0.323 0.000 0.895 88 Q HN 0.692 nan 8.270 nan 0.000 0.427 89 I N 1.423 121.813 120.570 -0.301 0.000 2.208 89 I HA -0.262 3.904 4.170 -0.006 0.000 0.245 89 I C 1.259 177.251 176.117 -0.208 0.000 1.097 89 I CA 0.996 62.104 61.300 -0.320 0.000 1.363 89 I CB -0.301 37.419 38.000 -0.466 0.000 1.051 89 I HN 0.122 nan 8.210 nan 0.000 0.413 90 N N 0.011 118.603 118.700 -0.180 0.000 2.434 90 N HA 0.017 4.754 4.740 -0.006 0.000 0.196 90 N C 1.183 176.633 175.510 -0.100 0.000 1.183 90 N CA 0.438 53.413 53.050 -0.126 0.000 0.849 90 N CB 0.420 38.843 38.487 -0.108 0.000 0.992 90 N HN 0.209 nan 8.380 nan 0.000 0.460 91 S N -0.793 114.844 115.700 -0.106 0.000 2.549 91 S HA 0.043 4.509 4.470 -0.006 0.000 0.225 91 S C 0.147 174.705 174.600 -0.069 0.000 1.039 91 S CA -0.394 57.759 58.200 -0.078 0.000 0.942 91 S CB 1.044 64.195 63.200 -0.081 0.000 0.881 91 S HN 0.177 nan 8.310 nan 0.000 0.503 92 D N 2.637 122.985 120.400 -0.086 0.000 2.325 92 D HA 0.232 4.869 4.640 -0.006 0.000 0.251 92 D C -1.927 174.327 176.300 -0.076 0.000 1.196 92 D CA -1.802 52.151 54.000 -0.078 0.000 0.866 92 D CB 1.621 42.364 40.800 -0.096 0.000 1.101 92 D HN 0.052 nan 8.370 nan 0.000 0.476 93 P HA 0.038 nan 4.420 nan 0.000 0.235 93 P C 0.755 178.027 177.300 -0.045 0.000 1.177 93 P CA 0.284 63.359 63.100 -0.042 0.000 0.785 93 P CB 0.497 32.181 31.700 -0.028 0.000 0.885 94 N N 0.010 118.666 118.700 -0.073 0.000 2.270 94 N HA -0.030 4.707 4.740 -0.006 0.000 0.181 94 N C 0.966 176.323 175.510 -0.255 0.000 1.016 94 N CA 0.761 53.749 53.050 -0.104 0.000 0.870 94 N CB -0.564 37.867 38.487 -0.093 0.000 0.979 94 N HN 0.148 nan 8.380 nan 0.000 0.431 95 L N 0.429 121.471 121.223 -0.302 0.000 2.325 95 L HA 0.799 5.136 4.340 -0.006 0.000 0.281 95 L C 0.829 177.585 176.870 -0.191 0.000 1.004 95 L CA -0.974 53.566 54.840 -0.500 0.000 0.823 95 L CB -0.077 41.678 42.059 -0.508 0.000 1.236 95 L HN 0.318 nan 8.230 nan 0.000 0.415 96 L N 1.883 123.157 121.223 0.086 0.000 3.521 96 L HA -0.080 4.256 4.340 -0.006 0.000 0.653 96 L C -0.702 176.180 176.870 0.019 0.000 1.077 96 L CA 0.657 55.551 54.840 0.090 0.000 1.144 96 L CB -2.477 39.568 42.059 -0.024 0.000 1.447 96 L HN 0.844 nan 8.230 nan 0.000 0.811 97 P HA -0.023 nan 4.420 nan 0.000 0.213 97 P C 1.043 178.334 177.300 -0.014 0.000 1.170 97 P CA 1.681 64.785 63.100 0.007 0.000 0.889 97 P CB 0.182 31.894 31.700 0.020 0.000 0.782 98 N N -0.701 117.990 118.700 -0.016 0.000 2.458 98 N HA 0.155 4.892 4.740 -0.006 0.000 0.274 98 N C -1.448 174.047 175.510 -0.024 0.000 1.242 98 N CA -0.167 52.870 53.050 -0.021 0.000 0.904 98 N CB -0.015 38.460 38.487 -0.019 0.000 1.206 98 N HN -0.213 nan 8.380 nan 0.000 0.510 99 V N 0.555 120.453 119.914 -0.028 0.000 2.447 99 V HA 0.349 4.465 4.120 -0.006 0.000 0.292 99 V C -0.060 176.009 176.094 -0.042 0.000 1.021 99 V CA -0.752 61.529 62.300 -0.032 0.000 0.850 99 V CB 1.540 33.344 31.823 -0.033 0.000 1.005 99 V HN 0.074 nan 8.190 nan 0.000 0.426 100 T N 6.202 120.733 114.554 -0.039 0.000 2.771 100 T HA 0.462 4.809 4.350 -0.006 0.000 0.291 100 T C -0.232 174.440 174.700 -0.046 0.000 0.954 100 T CA -0.169 61.904 62.100 -0.046 0.000 1.045 100 T CB 0.915 69.762 68.868 -0.036 0.000 0.917 100 T HN 0.285 nan 8.240 nan 0.000 0.484 101 L N 4.262 125.447 121.223 -0.063 0.000 2.278 101 L HA 0.518 4.855 4.340 -0.006 0.000 0.287 101 L C 0.881 177.728 176.870 -0.039 0.000 1.072 101 L CA 0.360 55.164 54.840 -0.059 0.000 0.819 101 L CB 0.312 42.315 42.059 -0.094 0.000 1.176 101 L HN 0.775 nan 8.230 nan 0.000 0.435 102 G N 2.922 111.712 108.800 -0.017 0.000 2.522 102 G HA2 0.761 4.717 3.960 -0.006 0.000 0.304 102 G HA3 0.761 4.717 3.960 -0.006 0.000 0.304 102 G C -1.361 173.554 174.900 0.025 0.000 1.210 102 G CA -0.040 45.063 45.100 0.005 0.000 0.960 102 G HN 0.891 nan 8.290 nan 0.000 0.497 103 A N -0.129 122.724 122.820 0.055 0.000 2.520 103 A HA 0.751 5.067 4.320 -0.006 0.000 0.298 103 A C -0.730 176.938 177.584 0.140 0.000 1.051 103 A CA -0.782 51.313 52.037 0.097 0.000 0.690 103 A CB 2.069 21.137 19.000 0.113 0.000 1.281 103 A HN 0.602 nan 8.150 nan 0.000 0.402 104 R N 1.976 122.595 120.500 0.198 0.000 2.358 104 R HA 0.647 4.984 4.340 -0.006 0.000 0.309 104 R C -1.722 174.805 176.300 0.379 0.000 1.026 104 R CA -0.316 55.945 56.100 0.268 0.000 0.909 104 R CB -0.020 30.463 30.300 0.304 0.000 1.153 104 R HN 0.619 nan 8.270 nan 0.000 0.515 105 I N 6.040 126.836 120.570 0.376 0.000 2.339 105 I HA 0.356 4.522 4.170 -0.006 0.000 0.290 105 I C -0.480 175.970 176.117 0.555 0.000 0.994 105 I CA -0.578 61.018 61.300 0.493 0.000 1.191 105 I CB 1.131 39.435 38.000 0.508 0.000 1.343 105 I HN 0.360 nan 8.210 nan 0.000 0.458 106 L N 4.682 126.208 121.223 0.504 0.000 2.362 106 L HA 0.544 4.880 4.340 -0.006 0.000 0.271 106 L C -0.509 176.539 176.870 0.296 0.000 1.002 106 L CA -0.977 54.111 54.840 0.414 0.000 0.818 106 L CB 1.765 43.953 42.059 0.216 0.000 1.298 106 L HN 0.434 nan 8.230 nan 0.000 0.420 107 D N 0.260 120.767 120.400 0.179 0.000 2.345 107 D HA 0.154 4.791 4.640 -0.006 0.000 0.247 107 D C 0.943 177.387 176.300 0.240 0.000 1.108 107 D CA -0.037 53.968 54.000 0.008 0.000 0.894 107 D CB 1.602 42.278 40.800 -0.207 0.000 1.203 107 D HN 0.702 nan 8.370 nan 0.000 0.430 108 T N -0.850 113.807 114.554 0.171 0.000 3.037 108 T HA 0.038 4.385 4.350 -0.006 0.000 0.251 108 T C 1.438 176.231 174.700 0.155 0.000 1.079 108 T CA 0.253 62.499 62.100 0.243 0.000 1.067 108 T CB -0.667 68.290 68.868 0.149 0.000 0.948 108 T HN 0.578 nan 8.240 nan 0.000 0.496 109 c N 1.471 120.033 118.600 -0.062 0.000 4.297 109 c HA -0.200 4.366 4.570 -0.006 0.000 0.290 109 c C 1.371 175.414 174.090 -0.078 0.000 1.444 109 c CA 0.300 56.507 56.329 -0.204 0.000 1.982 109 c CB -3.117 38.998 42.510 -0.659 0.000 1.276 109 c HN 0.843 nan 8.230 nan 0.000 0.797 110 S N -1.658 114.040 115.700 -0.004 0.000 3.319 110 S HA -0.280 4.186 4.470 -0.006 0.000 0.319 110 S C 0.140 174.752 174.600 0.020 0.000 1.236 110 S CA 1.832 60.041 58.200 0.015 0.000 0.964 110 S CB -0.603 62.601 63.200 0.006 0.000 1.040 110 S HN 1.010 nan 8.310 nan 0.000 0.620 111 R N 1.575 122.098 120.500 0.039 0.000 2.439 111 R HA 0.476 4.812 4.340 -0.006 0.000 0.310 111 R C 0.580 176.938 176.300 0.098 0.000 0.955 111 R CA -0.391 55.744 56.100 0.058 0.000 0.853 111 R CB 0.847 31.179 30.300 0.053 0.000 1.171 111 R HN 0.100 nan 8.270 nan 0.000 0.449 112 D N 1.714 122.153 120.400 0.065 0.000 2.182 112 D HA -0.149 4.488 4.640 -0.006 0.000 0.201 112 D C 0.484 176.824 176.300 0.065 0.000 0.986 112 D CA 1.856 55.890 54.000 0.058 0.000 0.847 112 D CB -0.111 40.706 40.800 0.028 0.000 0.942 112 D HN 0.574 nan 8.370 nan 0.000 0.467 113 T N -0.985 113.613 114.554 0.074 0.000 2.812 113 T HA -0.111 4.236 4.350 -0.006 0.000 0.264 113 T C 1.506 176.252 174.700 0.076 0.000 1.042 113 T CA 0.944 63.081 62.100 0.062 0.000 1.140 113 T CB -0.650 68.251 68.868 0.055 0.000 0.870 113 T HN 0.263 nan 8.240 nan 0.000 0.445 114 Y N 2.113 122.417 120.300 0.007 0.000 2.181 114 Y HA -0.059 4.487 4.550 -0.006 0.000 0.288 114 Y C 2.531 178.433 175.900 0.004 0.000 1.146 114 Y CA 1.086 59.191 58.100 0.007 0.000 1.164 114 Y CB -0.519 37.948 38.460 0.013 0.000 0.982 114 Y HN 0.184 nan 8.280 nan 0.000 0.515 115 A N -0.156 122.753 122.820 0.149 0.000 1.933 115 A HA -0.188 4.129 4.320 -0.006 0.000 0.218 115 A C 2.150 179.729 177.584 -0.008 0.000 1.175 115 A CA 1.679 53.764 52.037 0.079 0.000 0.628 115 A CB -1.119 17.948 19.000 0.113 0.000 0.814 115 A HN 0.569 nan 8.150 nan 0.000 0.444 116 L N -0.095 121.124 121.223 -0.006 0.000 2.093 116 L HA -0.106 4.230 4.340 -0.006 0.000 0.208 116 L C 2.108 178.933 176.870 -0.074 0.000 1.085 116 L CA 2.227 57.059 54.840 -0.014 0.000 0.755 116 L CB -0.404 41.659 42.059 0.006 0.000 0.904 116 L HN 0.492 nan 8.230 nan 0.000 0.435 117 E N -1.271 118.851 120.200 -0.129 0.000 2.208 117 E HA -0.172 4.174 4.350 -0.006 0.000 0.193 117 E C 2.060 178.507 176.600 -0.254 0.000 0.988 117 E CA 0.529 56.820 56.400 -0.182 0.000 0.828 117 E CB 0.024 29.599 29.700 -0.209 0.000 0.763 117 E HN 0.522 nan 8.360 nan 0.000 0.478 118 Q N 0.225 119.846 119.800 -0.298 0.000 2.049 118 Q HA -0.038 4.298 4.340 -0.006 0.000 0.198 118 Q C 2.340 178.064 176.000 -0.461 0.000 0.971 118 Q CA 0.910 56.514 55.803 -0.333 0.000 0.833 118 Q CB -0.334 28.263 28.738 -0.235 0.000 0.896 118 Q HN 0.113 nan 8.270 nan 0.000 0.434 119 S N 1.494 116.979 115.700 -0.358 0.000 2.407 119 S HA -0.138 4.329 4.470 -0.006 0.000 0.235 119 S C 2.020 176.422 174.600 -0.331 0.000 1.036 119 S CA 0.837 58.829 58.200 -0.346 0.000 1.013 119 S CB -0.335 62.880 63.200 0.025 0.000 0.820 119 S HN 0.309 nan 8.310 nan 0.000 0.476 120 L N 0.907 121.977 121.223 -0.256 0.000 2.127 120 L HA -0.156 4.181 4.340 -0.006 0.000 0.211 120 L C 2.592 179.316 176.870 -0.243 0.000 1.089 120 L CA 1.141 55.852 54.840 -0.215 0.000 0.757 120 L CB -1.210 40.753 42.059 -0.161 0.000 0.899 120 L HN 0.312 nan 8.230 nan 0.000 0.434 121 T N -0.056 114.295 114.554 -0.338 0.000 2.720 121 T HA -0.199 4.147 4.350 -0.006 0.000 0.268 121 T C 1.492 176.090 174.700 -0.170 0.000 1.037 121 T CA 1.521 63.451 62.100 -0.284 0.000 1.144 121 T CB -0.387 68.272 68.868 -0.347 0.000 0.864 121 T HN 0.282 nan 8.240 nan 0.000 0.444 122 F N 1.080 120.992 119.950 -0.063 0.000 2.546 122 F HA 0.028 4.552 4.527 -0.006 0.000 0.298 122 F C 1.877 177.597 175.800 -0.133 0.000 1.120 122 F CA -0.106 57.852 58.000 -0.069 0.000 1.456 122 F CB -0.135 38.838 39.000 -0.046 0.000 1.088 122 F HN 0.098 nan 8.300 nan 0.000 0.572 123 V N -5.198 114.666 119.914 -0.083 0.000 3.253 123 V HA 0.082 4.198 4.120 -0.006 0.000 0.320 123 V C 1.299 177.276 176.094 -0.196 0.000 1.442 123 V CA -0.104 62.049 62.300 -0.244 0.000 1.097 123 V CB -0.134 31.301 31.823 -0.647 0.000 1.008 123 V HN 0.052 nan 8.190 nan 0.000 0.463 124 Q N 1.395 121.125 119.800 -0.117 0.000 2.112 124 Q HA -0.154 4.182 4.340 -0.006 0.000 0.206 124 Q C 2.639 178.600 176.000 -0.065 0.000 0.987 124 Q CA 2.208 57.959 55.803 -0.086 0.000 0.858 124 Q CB -0.932 27.770 28.738 -0.060 0.000 0.905 124 Q HN 1.127 nan 8.270 nan 0.000 0.420 125 A N -0.045 122.746 122.820 -0.050 0.000 2.131 125 A HA -0.051 4.266 4.320 -0.006 0.000 0.220 125 A C 1.983 179.546 177.584 -0.034 0.000 1.158 125 A CA 1.333 53.351 52.037 -0.031 0.000 0.665 125 A CB -0.457 18.533 19.000 -0.017 0.000 0.795 125 A HN 0.524 nan 8.150 nan 0.000 0.460 126 L N -0.678 120.508 121.223 -0.061 0.000 2.477 126 L HA 0.232 4.568 4.340 -0.006 0.000 0.220 126 L C 0.334 177.188 176.870 -0.028 0.000 1.106 126 L CA -0.202 54.612 54.840 -0.042 0.000 0.851 126 L CB -0.106 41.912 42.059 -0.069 0.000 0.994 126 L HN 0.240 nan 8.230 nan 0.000 0.462 127 I N 0.740 121.284 120.570 -0.044 0.000 2.496 127 I HA 0.008 4.175 4.170 -0.006 0.000 0.285 127 I C 0.586 176.694 176.117 -0.014 0.000 1.080 127 I CA -0.132 61.152 61.300 -0.028 0.000 1.404 127 I CB 0.501 38.477 38.000 -0.040 0.000 1.403 127 I HN 0.153 nan 8.210 nan 0.000 0.539 128 Q N 4.806 124.603 119.800 -0.004 0.000 2.392 128 Q HA 0.205 4.542 4.340 -0.006 0.000 0.262 128 Q C 0.045 176.042 176.000 -0.005 0.000 1.003 128 Q CA 0.025 55.828 55.803 -0.001 0.000 0.888 128 Q CB 1.098 29.839 28.738 0.004 0.000 1.260 128 Q HN 0.673 nan 8.270 nan 0.000 0.435 129 K N 0.254 120.652 120.400 -0.004 0.000 2.265 129 K HA 0.543 4.859 4.320 -0.006 0.000 0.267 129 K C 0.171 176.769 176.600 -0.003 0.000 0.994 129 K CA 0.200 56.484 56.287 -0.006 0.000 0.860 129 K CB 0.583 33.079 32.500 -0.006 0.000 1.099 129 K HN 0.763 nan 8.250 nan 0.000 0.448 130 D N 0.340 120.738 120.400 -0.004 0.000 2.319 130 D HA 0.359 4.995 4.640 -0.006 0.000 0.406 130 D C 0.972 177.270 176.300 -0.003 0.000 1.087 130 D CA 0.955 54.953 54.000 -0.003 0.000 0.945 130 D CB -0.527 40.273 40.800 -0.001 0.000 1.430 130 D HN 1.056 nan 8.370 nan 0.000 0.487 147 P HA 0.414 nan 4.420 nan 0.000 0.274 147 P C -0.733 176.572 177.300 0.008 0.000 1.231 147 P CA 0.005 63.107 63.100 0.003 0.000 0.790 147 P CB 1.083 32.784 31.700 0.001 0.000 0.951 148 E N 0.496 120.703 120.200 0.012 0.000 2.331 148 E HA 0.444 4.790 4.350 -0.006 0.000 0.275 148 E C -1.139 175.473 176.600 0.020 0.000 0.895 148 E CA -1.096 55.316 56.400 0.019 0.000 0.753 148 E CB 1.743 31.462 29.700 0.031 0.000 1.216 148 E HN 0.617 nan 8.360 nan 0.000 0.434 149 K N 1.924 122.334 120.400 0.018 0.000 2.389 149 K HA 0.496 4.813 4.320 -0.006 0.000 0.261 149 K C -0.989 175.621 176.600 0.017 0.000 1.014 149 K CA -0.502 55.794 56.287 0.015 0.000 0.920 149 K CB 1.234 33.739 32.500 0.010 0.000 1.149 149 K HN 0.390 nan 8.250 nan 0.000 0.444 150 V N 6.358 126.287 119.914 0.025 0.000 2.381 150 V HA -0.030 4.087 4.120 -0.006 0.000 0.257 150 V C 1.452 177.532 176.094 -0.023 0.000 1.057 150 V CA -0.108 62.196 62.300 0.006 0.000 1.013 150 V CB 0.571 32.421 31.823 0.046 0.000 1.069 150 V HN 0.738 nan 8.190 nan 0.000 0.484 151 V N 2.876 122.775 119.914 -0.025 0.000 2.591 151 V HA 0.423 4.540 4.120 -0.006 0.000 0.249 151 V C 0.892 176.970 176.094 -0.028 0.000 1.053 151 V CA 1.366 63.657 62.300 -0.014 0.000 1.068 151 V CB -0.408 31.416 31.823 0.002 0.000 0.689 151 V HN 0.803 nan 8.190 nan 0.000 0.462 152 G N -1.152 107.608 108.800 -0.067 0.000 2.677 152 G HA2 0.593 4.549 3.960 -0.006 0.000 0.291 152 G HA3 0.593 4.549 3.960 -0.006 0.000 0.291 152 G C -1.835 172.953 174.900 -0.187 0.000 1.435 152 G CA -0.240 44.809 45.100 -0.086 0.000 0.826 152 G HN 0.312 nan 8.290 nan 0.000 0.491 153 V N 1.373 121.172 119.914 -0.192 0.000 2.588 153 V HA 0.457 4.573 4.120 -0.006 0.000 0.304 153 V C -0.596 175.423 176.094 -0.124 0.000 1.042 153 V CA -0.863 61.262 62.300 -0.291 0.000 0.877 153 V CB 1.745 33.320 31.823 -0.413 0.000 0.996 153 V HN 0.608 nan 8.190 nan 0.000 0.425 154 I N 4.497 125.019 120.570 -0.080 0.000 2.306 154 I HA 0.802 4.969 4.170 -0.006 0.000 0.288 154 I C 0.713 176.832 176.117 0.004 0.000 1.036 154 I CA 0.511 61.837 61.300 0.044 0.000 1.221 154 I CB 0.367 38.455 38.000 0.146 0.000 1.385 154 I HN 0.931 nan 8.210 nan 0.000 0.472 155 G N 4.320 113.116 108.800 -0.006 0.000 2.369 155 G HA2 0.430 4.386 3.960 -0.006 0.000 0.293 155 G HA3 0.430 4.386 3.960 -0.006 0.000 0.293 155 G C -1.341 173.495 174.900 -0.107 0.000 1.301 155 G CA -0.162 44.841 45.100 -0.162 0.000 0.913 155 G HN 0.734 nan 8.290 nan 0.000 0.540 156 A N -0.738 122.019 122.820 -0.105 0.000 2.517 156 A HA 0.925 5.242 4.320 -0.006 0.000 0.280 156 A C 0.658 177.982 177.584 -0.433 0.000 1.353 156 A CA 0.568 52.483 52.037 -0.203 0.000 0.907 156 A CB 1.078 20.049 19.000 -0.048 0.000 1.495 156 A HN 2.163 nan 8.150 nan 0.000 0.506 157 S N -0.982 114.576 115.700 -0.236 0.000 2.530 157 S HA 0.563 5.030 4.470 -0.006 0.000 0.322 157 S C -0.211 174.367 174.600 -0.037 0.000 1.085 157 S CA 0.445 58.563 58.200 -0.136 0.000 1.096 157 S CB 0.080 63.383 63.200 0.170 0.000 0.988 157 S HN 2.552 nan 8.310 nan 0.000 0.466 158 G N 3.796 112.569 108.800 -0.044 0.000 3.380 158 G HA2 -0.134 3.823 3.960 -0.006 0.000 0.685 158 G HA3 -0.134 3.823 3.960 -0.006 0.000 0.685 158 G C 0.471 175.347 174.900 -0.040 0.000 1.136 158 G CA -0.251 44.834 45.100 -0.024 0.000 1.011 158 G HN 0.793 nan 8.290 nan 0.000 0.471 159 S N 1.154 116.828 115.700 -0.044 0.000 2.392 159 S HA -0.245 4.222 4.470 -0.006 0.000 0.232 159 S C 2.855 177.406 174.600 -0.081 0.000 1.041 159 S CA 2.562 60.720 58.200 -0.070 0.000 1.026 159 S CB -0.229 62.934 63.200 -0.061 0.000 0.845 159 S HN 1.980 nan 8.310 nan 0.000 0.465 160 S N 1.373 117.043 115.700 -0.050 0.000 2.368 160 S HA -0.072 4.395 4.470 -0.006 0.000 0.224 160 S C 1.893 176.471 174.600 -0.036 0.000 1.029 160 S CA 1.223 59.397 58.200 -0.043 0.000 0.988 160 S CB -0.713 62.474 63.200 -0.023 0.000 0.838 160 S HN 0.295 nan 8.310 nan 0.000 0.462 161 V N 2.110 122.012 119.914 -0.020 0.000 2.261 161 V HA -0.155 3.962 4.120 -0.006 0.000 0.246 161 V C 2.966 179.055 176.094 -0.009 0.000 1.047 161 V CA 2.210 64.511 62.300 0.001 0.000 1.015 161 V CB -1.380 30.454 31.823 0.019 0.000 0.642 161 V HN 0.570 nan 8.190 nan 0.000 0.446 162 S N -0.207 115.470 115.700 -0.037 0.000 2.370 162 S HA -0.172 4.295 4.470 -0.006 0.000 0.226 162 S C 1.878 176.402 174.600 -0.126 0.000 1.033 162 S CA 1.815 59.988 58.200 -0.045 0.000 1.011 162 S CB -0.424 62.743 63.200 -0.055 0.000 0.852 162 S HN 0.486 nan 8.310 nan 0.000 0.457 163 I N 1.319 121.790 120.570 -0.165 0.000 2.142 163 I HA -0.293 3.873 4.170 -0.006 0.000 0.240 163 I C 3.122 179.193 176.117 -0.076 0.000 1.078 163 I CA 1.821 63.022 61.300 -0.165 0.000 1.343 163 I CB -0.547 37.369 38.000 -0.141 0.000 1.046 163 I HN 0.367 nan 8.210 nan 0.000 0.405 164 M N -0.308 119.270 119.600 -0.037 0.000 2.108 164 M HA -0.139 4.337 4.480 -0.006 0.000 0.261 164 M C 2.432 178.747 176.300 0.025 0.000 1.066 164 M CA 2.297 57.596 55.300 -0.002 0.000 1.107 164 M CB -1.851 30.755 32.600 0.009 0.000 1.356 164 M HN 0.141 nan 8.290 nan 0.000 0.406 165 V N 0.687 120.625 119.914 0.039 0.000 2.427 165 V HA -0.152 3.965 4.120 -0.006 0.000 0.248 165 V C 3.058 179.211 176.094 0.098 0.000 1.051 165 V CA 1.850 64.202 62.300 0.087 0.000 1.048 165 V CB -1.385 30.505 31.823 0.112 0.000 0.666 165 V HN 0.828 nan 8.190 nan 0.000 0.456 166 A N 0.377 123.234 122.820 0.062 0.000 1.898 166 A HA -0.212 4.105 4.320 -0.006 0.000 0.216 166 A C 2.060 179.686 177.584 0.070 0.000 1.181 166 A CA 1.818 53.905 52.037 0.083 0.000 0.620 166 A CB -0.647 18.351 19.000 -0.004 0.000 0.819 166 A HN 0.580 nan 8.150 nan 0.000 0.442 167 N N -0.184 118.536 118.700 0.033 0.000 2.137 167 N HA -0.154 4.583 4.740 -0.006 0.000 0.190 167 N C 1.641 177.177 175.510 0.043 0.000 1.017 167 N CA 1.687 54.753 53.050 0.026 0.000 0.859 167 N CB -0.366 38.126 38.487 0.008 0.000 1.002 167 N HN 0.671 nan 8.380 nan 0.000 0.428 168 I N -0.105 120.515 120.570 0.084 0.000 2.429 168 I HA -0.122 4.045 4.170 -0.006 0.000 0.247 168 I C 1.569 177.811 176.117 0.209 0.000 1.099 168 I CA 0.455 61.844 61.300 0.149 0.000 1.422 168 I CB 0.072 38.186 38.000 0.189 0.000 1.112 168 I HN -0.103 nan 8.210 nan 0.000 0.430 169 L N 1.106 122.435 121.223 0.177 0.000 2.079 169 L HA -0.211 4.125 4.340 -0.006 0.000 0.210 169 L C 2.570 179.440 176.870 -0.001 0.000 1.081 169 L CA 1.619 56.543 54.840 0.140 0.000 0.752 169 L CB -1.166 40.961 42.059 0.114 0.000 0.896 169 L HN 0.241 nan 8.230 nan 0.000 0.433 170 R N -0.231 120.282 120.500 0.022 0.000 2.113 170 R HA -0.216 4.121 4.340 -0.006 0.000 0.244 170 R C 2.266 178.494 176.300 -0.120 0.000 1.142 170 R CA 1.823 57.940 56.100 0.029 0.000 0.953 170 R CB -0.412 29.958 30.300 0.115 0.000 0.860 170 R HN 0.340 nan 8.270 nan 0.000 0.438 171 L N -0.585 120.539 121.223 -0.164 0.000 2.046 171 L HA -0.159 4.177 4.340 -0.006 0.000 0.208 171 L C 1.786 178.372 176.870 -0.473 0.000 1.077 171 L CA 1.366 55.988 54.840 -0.364 0.000 0.747 171 L CB -0.317 41.394 42.059 -0.579 0.000 0.896 171 L HN 0.175 nan 8.230 nan 0.000 0.432 172 F N -0.737 119.133 119.950 -0.134 0.000 2.660 172 F HA 0.120 4.644 4.527 -0.005 0.000 0.302 172 F C 0.650 176.294 175.800 -0.260 0.000 1.103 172 F CA -0.360 57.555 58.000 -0.141 0.000 1.340 172 F CB -0.092 38.859 39.000 -0.081 0.000 1.048 172 F HN 0.046 nan 8.300 nan 0.000 0.551 173 Q N 0.919 120.476 119.800 -0.404 0.000 2.452 173 Q HA -0.218 4.119 4.340 -0.006 0.000 0.318 173 Q C -0.513 175.074 176.000 -0.688 0.000 1.386 173 Q CA 0.710 55.938 55.803 -0.958 0.000 0.872 173 Q CB -2.096 26.399 28.738 -0.404 0.000 1.151 173 Q HN 0.525 nan 8.270 nan 0.000 0.417 174 I N 1.166 121.431 120.570 -0.508 0.000 2.382 174 I HA 0.273 4.440 4.170 -0.006 0.000 0.285 174 I C -2.054 174.017 176.117 -0.077 0.000 1.007 174 I CA -2.226 58.963 61.300 -0.186 0.000 1.142 174 I CB 1.537 39.499 38.000 -0.063 0.000 1.289 174 I HN -0.126 nan 8.210 nan 0.000 0.453 175 P HA 0.064 nan 4.420 nan 0.000 0.269 175 P C -1.021 176.305 177.300 0.044 0.000 1.209 175 P CA -0.116 63.080 63.100 0.159 0.000 0.776 175 P CB 0.547 32.334 31.700 0.144 0.000 0.876 176 Q N 1.775 121.593 119.800 0.030 0.000 2.394 176 Q HA 0.650 4.986 4.340 -0.006 0.000 0.273 176 Q C -1.303 174.572 176.000 -0.207 0.000 1.089 176 Q CA -0.704 55.077 55.803 -0.037 0.000 0.812 176 Q CB 1.418 30.213 28.738 0.096 0.000 1.353 176 Q HN 0.361 nan 8.270 nan 0.000 0.438 177 I N 1.821 122.277 120.570 -0.189 0.000 2.531 177 I HA 0.207 4.374 4.170 -0.006 0.000 0.283 177 I C -0.573 175.455 176.117 -0.147 0.000 1.083 177 I CA -0.458 60.711 61.300 -0.218 0.000 1.071 177 I CB 2.012 40.005 38.000 -0.012 0.000 1.210 177 I HN 0.395 nan 8.210 nan 0.000 0.450 178 S N 4.007 119.525 115.700 -0.305 0.000 2.586 178 S HA 0.359 4.826 4.470 -0.006 0.000 0.274 178 S C 0.443 175.004 174.600 -0.066 0.000 1.281 178 S CA -0.289 57.791 58.200 -0.199 0.000 1.035 178 S CB 0.619 63.783 63.200 -0.059 0.000 0.962 178 S HN 0.543 nan 8.310 nan 0.000 0.512 179 Y N 2.047 122.399 120.300 0.086 0.000 2.449 179 Y HA 0.677 5.224 4.550 -0.005 0.000 0.254 179 Y C 1.105 177.066 175.900 0.101 0.000 1.140 179 Y CA 0.149 58.338 58.100 0.147 0.000 1.272 179 Y CB -0.202 38.395 38.460 0.228 0.000 1.114 179 Y HN 0.580 nan 8.280 nan 0.000 0.525 180 A N -0.699 122.035 122.820 -0.143 0.000 2.334 180 A HA 0.281 4.598 4.320 -0.006 0.000 0.184 180 A C 0.559 178.106 177.584 -0.060 0.000 1.594 180 A CA -0.130 51.894 52.037 -0.022 0.000 1.162 180 A CB -0.408 18.651 19.000 0.100 0.000 1.426 180 A HN 0.088 nan 8.150 nan 0.000 0.494 181 S N 2.138 117.788 115.700 -0.084 0.000 2.443 181 S HA 0.298 4.764 4.470 -0.006 0.000 0.284 181 S C 1.255 175.874 174.600 0.033 0.000 1.206 181 S CA 0.647 58.840 58.200 -0.010 0.000 1.074 181 S CB 0.606 63.826 63.200 0.034 0.000 0.963 181 S HN 0.596 nan 8.310 nan 0.000 0.501 182 T N -0.069 114.491 114.554 0.010 0.000 3.040 182 T HA 0.365 4.712 4.350 -0.006 0.000 0.250 182 T C 0.795 175.507 174.700 0.019 0.000 1.058 182 T CA -0.008 62.105 62.100 0.021 0.000 0.988 182 T CB 0.060 68.946 68.868 0.030 0.000 0.993 182 T HN 0.608 nan 8.240 nan 0.000 0.519 183 A N 3.251 126.071 122.820 0.001 0.000 2.587 183 A HA 0.341 4.658 4.320 -0.006 0.000 0.235 183 A C -0.976 176.578 177.584 -0.049 0.000 1.044 183 A CA -0.884 51.141 52.037 -0.020 0.000 0.754 183 A CB 0.078 19.048 19.000 -0.049 0.000 0.968 183 A HN 0.208 nan 8.150 nan 0.000 0.509 184 P HA -0.045 nan 4.420 nan 0.000 0.229 184 P C 0.754 178.008 177.300 -0.075 0.000 1.160 184 P CA 1.011 64.064 63.100 -0.078 0.000 0.777 184 P CB 0.218 31.871 31.700 -0.078 0.000 0.814 185 E N 0.108 120.261 120.200 -0.078 0.000 2.085 185 E HA -0.140 4.207 4.350 -0.006 0.000 0.194 185 E C 1.780 178.317 176.600 -0.104 0.000 0.994 185 E CA 0.941 57.291 56.400 -0.084 0.000 0.801 185 E CB -1.184 28.462 29.700 -0.088 0.000 0.743 185 E HN 0.222 nan 8.360 nan 0.000 0.453 186 L N 0.758 121.892 121.223 -0.149 0.000 2.447 186 L HA -0.134 4.203 4.340 -0.006 0.000 0.225 186 L C 1.545 178.382 176.870 -0.055 0.000 1.148 186 L CA 0.590 55.297 54.840 -0.222 0.000 0.808 186 L CB -0.163 41.669 42.059 -0.379 0.000 0.928 186 L HN 0.060 nan 8.230 nan 0.000 0.448 187 S N -1.579 114.103 115.700 -0.030 0.000 2.603 187 S HA -0.059 4.408 4.470 -0.006 0.000 0.220 187 S C 0.824 175.431 174.600 0.012 0.000 0.967 187 S CA 0.107 58.311 58.200 0.006 0.000 0.920 187 S CB -0.263 62.915 63.200 -0.037 0.000 0.773 187 S HN 0.300 nan 8.310 nan 0.000 0.529 188 D N 2.507 122.902 120.400 -0.008 0.000 2.608 188 D HA 0.174 4.811 4.640 -0.006 0.000 0.224 188 D C 1.005 177.308 176.300 0.004 0.000 1.123 188 D CA 0.132 54.128 54.000 -0.007 0.000 1.030 188 D CB -0.036 40.750 40.800 -0.023 0.000 1.093 188 D HN 0.440 nan 8.370 nan 0.000 0.497 189 D N 1.753 122.162 120.400 0.015 0.000 2.362 189 D HA -0.274 4.363 4.640 -0.006 0.000 0.215 189 D C 1.954 178.245 176.300 -0.014 0.000 0.978 189 D CA 2.100 56.104 54.000 0.006 0.000 0.921 189 D CB -0.326 40.473 40.800 -0.001 0.000 0.895 189 D HN 0.531 nan 8.370 nan 0.000 0.494 190 R N -0.108 120.386 120.500 -0.009 0.000 2.055 190 R HA 0.269 4.606 4.340 -0.006 0.000 0.221 190 R C 2.390 178.690 176.300 0.000 0.000 1.154 190 R CA 1.403 57.496 56.100 -0.011 0.000 0.975 190 R CB -0.834 29.460 30.300 -0.010 0.000 0.869 190 R HN 0.493 nan 8.270 nan 0.000 0.437 191 R N -0.616 119.883 120.500 -0.002 0.000 2.081 191 R HA -0.058 4.278 4.340 -0.006 0.000 0.235 191 R C 0.374 176.681 176.300 0.010 0.000 1.131 191 R CA 1.870 57.968 56.100 -0.002 0.000 0.960 191 R CB -0.230 30.058 30.300 -0.019 0.000 0.856 191 R HN 0.598 nan 8.270 nan 0.000 0.436 192 Y N 0.539 120.847 120.300 0.013 0.000 2.764 192 Y HA 0.182 4.728 4.550 -0.006 0.000 0.350 192 Y C 0.809 176.769 175.900 0.100 0.000 0.982 192 Y CA -0.703 57.424 58.100 0.046 0.000 1.431 192 Y CB 0.110 38.553 38.460 -0.030 0.000 1.326 192 Y HN 0.130 nan 8.280 nan 0.000 0.550 193 D N 0.894 121.337 120.400 0.072 0.000 2.248 193 D HA -0.282 4.354 4.640 -0.006 0.000 0.191 193 D C 0.895 177.101 176.300 -0.156 0.000 1.013 193 D CA 1.984 55.972 54.000 -0.020 0.000 0.883 193 D CB 0.087 40.916 40.800 0.049 0.000 0.915 193 D HN 0.448 nan 8.370 nan 0.000 0.448 194 F N -1.218 118.764 119.950 0.054 0.000 2.653 194 F HA 0.217 4.741 4.527 -0.006 0.000 0.304 194 F C 0.384 176.219 175.800 0.057 0.000 1.092 194 F CA -0.567 57.457 58.000 0.040 0.000 1.279 194 F CB 0.183 39.207 39.000 0.041 0.000 1.044 194 F HN -0.196 nan 8.300 nan 0.000 0.564 195 F N 0.537 120.514 119.950 0.045 0.000 2.394 195 F HA 0.564 5.087 4.527 -0.005 0.000 0.340 195 F C 0.269 176.016 175.800 -0.087 0.000 1.105 195 F CA -0.139 57.855 58.000 -0.011 0.000 1.124 195 F CB 0.611 39.608 39.000 -0.005 0.000 1.145 195 F HN -0.296 nan 8.300 nan 0.000 0.505 196 S N 4.742 119.995 115.700 -0.744 0.000 2.588 196 S HA 0.761 5.228 4.470 -0.006 0.000 0.275 196 S C -1.361 172.702 174.600 -0.896 0.000 1.130 196 S CA -1.057 56.723 58.200 -0.700 0.000 0.855 196 S CB 2.384 65.075 63.200 -0.850 0.000 1.116 196 S HN 0.762 nan 8.310 nan 0.000 0.472 197 R N -0.799 119.485 120.500 -0.360 0.000 2.707 197 R HA 0.629 4.966 4.340 -0.006 0.000 0.272 197 R C -0.096 176.351 176.300 0.245 0.000 1.011 197 R CA -1.014 55.004 56.100 -0.136 0.000 0.893 197 R CB 0.803 31.033 30.300 -0.118 0.000 1.233 197 R HN 0.446 nan 8.270 nan 0.000 0.464 198 V N -1.145 118.891 119.914 0.204 0.000 3.647 198 V HA 0.200 4.317 4.120 -0.006 0.000 0.279 198 V C 0.541 176.605 176.094 -0.050 0.000 1.314 198 V CA 0.290 62.698 62.300 0.180 0.000 1.125 198 V CB 0.099 32.090 31.823 0.279 0.000 0.907 198 V HN 0.454 nan 8.190 nan 0.000 0.434 199 V N -1.959 117.866 119.914 -0.148 0.000 2.547 199 V HA 0.750 4.867 4.120 -0.006 0.000 0.299 199 V C -2.679 173.370 176.094 -0.075 0.000 1.040 199 V CA -2.695 59.411 62.300 -0.324 0.000 0.913 199 V CB 1.137 32.720 31.823 -0.399 0.000 0.992 199 V HN 0.180 nan 8.190 nan 0.000 0.449 200 P HA 0.407 nan 4.420 nan 0.000 0.282 200 P C -2.773 174.530 177.300 0.006 0.000 1.249 200 P CA -1.989 61.184 63.100 0.122 0.000 0.806 200 P CB 0.126 32.044 31.700 0.363 0.000 0.984 201 P HA -0.004 nan 4.420 nan 0.000 0.269 201 P C 0.198 177.431 177.300 -0.111 0.000 1.209 201 P CA 0.251 63.229 63.100 -0.203 0.000 0.776 201 P CB 0.592 32.068 31.700 -0.374 0.000 0.876 202 D N 0.933 121.337 120.400 0.006 0.000 2.354 202 D HA -0.129 4.508 4.640 -0.006 0.000 0.216 202 D C 1.827 178.148 176.300 0.035 0.000 0.970 202 D CA 1.395 55.450 54.000 0.093 0.000 0.905 202 D CB -0.244 40.677 40.800 0.202 0.000 0.903 202 D HN 0.460 nan 8.370 nan 0.000 0.508 203 S N -0.059 115.608 115.700 -0.055 0.000 2.402 203 S HA -0.154 4.313 4.470 -0.006 0.000 0.229 203 S C 1.865 176.527 174.600 0.104 0.000 1.021 203 S CA 0.438 58.620 58.200 -0.031 0.000 0.974 203 S CB -0.495 62.645 63.200 -0.100 0.000 0.800 203 S HN 0.048 nan 8.310 nan 0.000 0.484 204 F N 2.400 122.377 119.950 0.045 0.000 2.293 204 F HA 0.131 4.655 4.527 -0.006 0.000 0.300 204 F C 2.745 178.386 175.800 -0.266 0.000 1.086 204 F CA 0.203 58.190 58.000 -0.021 0.000 1.375 204 F CB -1.100 38.020 39.000 0.200 0.000 1.045 204 F HN 0.338 nan 8.300 nan 0.000 0.516 205 Q N -0.186 119.563 119.800 -0.085 0.000 2.046 205 Q HA -0.127 4.210 4.340 -0.006 0.000 0.200 205 Q C 2.554 178.439 176.000 -0.191 0.000 0.975 205 Q CA 1.530 57.077 55.803 -0.428 0.000 0.836 205 Q CB -0.457 28.127 28.738 -0.256 0.000 0.896 205 Q HN 0.375 nan 8.270 nan 0.000 0.428 206 A N 1.120 123.992 122.820 0.086 0.000 1.898 206 A HA -0.262 4.055 4.320 -0.006 0.000 0.216 206 A C 2.074 179.775 177.584 0.195 0.000 1.181 206 A CA 1.736 53.974 52.037 0.334 0.000 0.620 206 A CB -0.583 18.602 19.000 0.308 0.000 0.819 206 A HN 0.310 nan 8.150 nan 0.000 0.442 207 Q N 0.402 120.227 119.800 0.041 0.000 2.096 207 Q HA -0.088 4.249 4.340 -0.006 0.000 0.204 207 Q C 1.908 177.829 176.000 -0.131 0.000 0.982 207 Q CA 2.562 58.364 55.803 -0.001 0.000 0.850 207 Q CB -0.713 28.072 28.738 0.080 0.000 0.901 207 Q HN 0.524 nan 8.270 nan 0.000 0.422 208 A N 0.122 122.637 122.820 -0.508 0.000 1.933 208 A HA -0.113 4.203 4.320 -0.006 0.000 0.218 208 A C 2.166 179.652 177.584 -0.163 0.000 1.175 208 A CA 1.590 53.214 52.037 -0.688 0.000 0.628 208 A CB -0.527 17.849 19.000 -1.040 0.000 0.814 208 A HN 0.533 nan 8.150 nan 0.000 0.444 209 M N -0.772 118.801 119.600 -0.045 0.000 2.229 209 M HA -0.108 4.369 4.480 -0.006 0.000 0.264 209 M C 2.073 178.573 176.300 0.333 0.000 1.063 209 M CA 1.103 56.481 55.300 0.131 0.000 1.114 209 M CB -0.315 32.358 32.600 0.121 0.000 1.387 209 M HN 0.295 nan 8.290 nan 0.000 0.420 210 V N 0.550 120.615 119.914 0.253 0.000 2.261 210 V HA -0.280 3.837 4.120 -0.006 0.000 0.246 210 V C 1.644 177.782 176.094 0.074 0.000 1.047 210 V CA 2.002 64.323 62.300 0.034 0.000 1.015 210 V CB -0.790 30.948 31.823 -0.141 0.000 0.642 210 V HN 0.383 nan 8.190 nan 0.000 0.446 211 D N 0.119 120.583 120.400 0.106 0.000 2.123 211 D HA -0.163 4.474 4.640 -0.006 0.000 0.196 211 D C 1.985 178.362 176.300 0.128 0.000 0.992 211 D CA 1.435 55.521 54.000 0.144 0.000 0.833 211 D CB -0.315 40.647 40.800 0.269 0.000 0.954 211 D HN 0.415 nan 8.370 nan 0.000 0.455 212 I N 0.098 120.743 120.570 0.125 0.000 2.113 212 I HA -0.254 3.913 4.170 -0.006 0.000 0.238 212 I C 2.446 178.620 176.117 0.095 0.000 1.070 212 I CA 0.693 62.056 61.300 0.105 0.000 1.332 212 I CB -0.315 37.737 38.000 0.086 0.000 1.044 212 I HN -0.100 nan 8.210 nan 0.000 0.402 213 V N 1.183 121.169 119.914 0.120 0.000 2.231 213 V HA -0.403 3.713 4.120 -0.006 0.000 0.248 213 V C 3.006 179.146 176.094 0.076 0.000 1.054 213 V CA 2.971 65.341 62.300 0.117 0.000 1.015 213 V CB -1.273 30.673 31.823 0.204 0.000 0.638 213 V HN 0.575 nan 8.190 nan 0.000 0.444 214 K N -0.206 120.232 120.400 0.063 0.000 2.074 214 K HA -0.154 4.163 4.320 -0.006 0.000 0.209 214 K C 2.181 178.806 176.600 0.041 0.000 1.048 214 K CA 2.172 58.483 56.287 0.040 0.000 0.926 214 K CB -1.332 31.185 32.500 0.029 0.000 0.713 214 K HN 0.667 nan 8.250 nan 0.000 0.444 215 A N -0.076 122.775 122.820 0.052 0.000 1.969 215 A HA 0.186 4.503 4.320 -0.006 0.000 0.218 215 A C 2.270 179.876 177.584 0.037 0.000 1.169 215 A CA 1.437 53.501 52.037 0.045 0.000 0.635 215 A CB -0.119 18.915 19.000 0.056 0.000 0.810 215 A HN 0.367 nan 8.150 nan 0.000 0.445 216 L N -1.050 120.197 121.223 0.040 0.000 2.492 216 L HA 0.228 4.565 4.340 -0.006 0.000 0.223 216 L C 1.594 178.478 176.870 0.023 0.000 1.132 216 L CA 1.156 56.014 54.840 0.031 0.000 0.850 216 L CB -0.412 41.668 42.059 0.035 0.000 0.966 216 L HN 0.581 nan 8.230 nan 0.000 0.454 217 G N -2.459 106.357 108.800 0.027 0.000 2.295 217 G HA2 -0.371 3.586 3.960 -0.006 0.000 0.287 217 G HA3 -0.371 3.586 3.960 -0.006 0.000 0.287 217 G C 0.921 175.832 174.900 0.020 0.000 1.055 217 G CA 0.784 45.897 45.100 0.021 0.000 0.922 217 G HN 0.478 nan 8.290 nan 0.000 0.503 218 W N -0.547 120.771 121.300 0.030 0.000 2.381 218 W HA 0.142 4.799 4.660 -0.006 0.000 0.301 218 W C 2.007 178.544 176.519 0.030 0.000 1.205 218 W CA 2.207 59.570 57.345 0.029 0.000 1.285 218 W CB -0.720 28.769 29.460 0.048 0.000 1.133 218 W HN 1.605 nan 8.180 nan 0.000 0.521 219 N N -2.265 116.456 118.700 0.035 0.000 3.078 219 N HA -0.285 4.452 4.740 -0.006 0.000 0.221 219 N C 0.436 175.968 175.510 0.037 0.000 0.163 219 N CA 4.129 57.196 53.050 0.027 0.000 3.866 219 N CB -1.908 36.589 38.487 0.016 0.000 1.005 219 N HN 1.502 nan 8.380 nan 0.000 0.246 220 Y N -0.042 120.279 120.300 0.036 0.000 2.595 220 Y HA 0.808 5.355 4.550 -0.006 0.000 0.336 220 Y C 0.675 176.608 175.900 0.054 0.000 0.996 220 Y CA -0.154 57.970 58.100 0.041 0.000 1.260 220 Y CB 0.290 38.765 38.460 0.026 0.000 1.108 220 Y HN 0.736 nan 8.280 nan 0.000 0.509 221 V N 1.401 121.369 119.914 0.090 0.000 2.628 221 V HA 0.905 5.022 4.120 -0.006 0.000 0.306 221 V C 0.297 176.459 176.094 0.113 0.000 1.045 221 V CA -0.758 61.606 62.300 0.107 0.000 0.905 221 V CB 1.405 33.326 31.823 0.163 0.000 0.997 221 V HN 1.516 nan 8.190 nan 0.000 0.436 222 S N 1.934 117.685 115.700 0.084 0.000 2.508 222 S HA 0.727 5.194 4.470 -0.006 0.000 0.284 222 S C 0.329 174.971 174.600 0.070 0.000 1.192 222 S CA 0.023 58.269 58.200 0.077 0.000 1.070 222 S CB 0.617 63.857 63.200 0.066 0.000 1.004 222 S HN 1.699 nan 8.310 nan 0.000 0.493 223 T N 1.898 116.492 114.554 0.067 0.000 2.758 223 T HA 0.667 5.013 4.350 -0.006 0.000 0.285 223 T C -0.185 174.543 174.700 0.047 0.000 0.981 223 T CA -0.715 61.413 62.100 0.047 0.000 0.965 223 T CB 0.442 69.346 68.868 0.059 0.000 0.927 223 T HN 0.552 nan 8.240 nan 0.000 0.448 229 S N -1.667 114.059 115.700 0.044 0.000 2.399 229 S HA -0.142 4.324 4.470 -0.006 0.000 0.231 229 S C 1.790 176.428 174.600 0.063 0.000 1.022 229 S CA 2.375 60.597 58.200 0.037 0.000 0.983 229 S CB -0.399 62.823 63.200 0.036 0.000 0.803 229 S HN 0.611 nan 8.310 nan 0.000 0.480 230 Y N 1.497 121.782 120.300 -0.024 0.000 2.177 230 Y HA 0.207 4.753 4.550 -0.005 0.000 0.291 230 Y C 2.436 178.319 175.900 -0.027 0.000 1.117 230 Y CA 1.292 59.380 58.100 -0.020 0.000 1.114 230 Y CB -1.131 37.330 38.460 0.001 0.000 1.017 230 Y HN 0.217 nan 8.280 nan 0.000 0.505 231 G N -0.098 108.692 108.800 -0.017 0.000 2.556 231 G HA2 -0.438 3.519 3.960 -0.006 0.000 0.220 231 G HA3 -0.438 3.519 3.960 -0.006 0.000 0.220 231 G C 1.587 176.369 174.900 -0.197 0.000 1.156 231 G CA 1.996 47.042 45.100 -0.090 0.000 0.766 231 G HN 0.565 nan 8.290 nan 0.000 0.583 232 E N 0.418 120.528 120.200 -0.150 0.000 2.046 232 E HA -0.038 4.309 4.350 -0.006 0.000 0.190 232 E C 2.592 179.047 176.600 -0.243 0.000 0.982 232 E CA 2.413 58.716 56.400 -0.162 0.000 0.800 232 E CB -1.104 28.540 29.700 -0.093 0.000 0.756 232 E HN 0.734 nan 8.360 nan 0.000 0.449 233 K N 0.497 120.752 120.400 -0.242 0.000 2.160 233 K HA 0.042 4.359 4.320 -0.006 0.000 0.206 233 K C 2.665 179.026 176.600 -0.398 0.000 1.047 233 K CA 1.751 57.886 56.287 -0.253 0.000 0.930 233 K CB -1.433 30.962 32.500 -0.175 0.000 0.720 233 K HN 0.554 nan 8.250 nan 0.000 0.450 234 G N 0.217 108.625 108.800 -0.653 0.000 2.394 234 G HA2 -0.068 3.889 3.960 -0.006 0.000 0.214 234 G HA3 -0.068 3.889 3.960 -0.006 0.000 0.214 234 G C 1.801 175.864 174.900 -1.394 0.000 1.176 234 G CA 0.978 45.373 45.100 -1.174 0.000 0.786 234 G HN 0.355 nan 8.290 nan 0.000 0.533 235 V N 1.556 120.892 119.914 -0.964 0.000 2.407 235 V HA -0.062 4.055 4.120 -0.006 0.000 0.248 235 V C 3.244 179.198 176.094 -0.234 0.000 1.055 235 V CA 2.598 64.605 62.300 -0.490 0.000 1.049 235 V CB -0.947 30.725 31.823 -0.251 0.000 0.662 235 V HN 0.627 nan 8.190 nan 0.000 0.455 236 E N 0.184 120.241 120.200 -0.238 0.000 2.047 236 E HA -0.228 4.119 4.350 -0.006 0.000 0.191 236 E C 2.327 178.860 176.600 -0.112 0.000 0.987 236 E CA 1.886 58.203 56.400 -0.139 0.000 0.799 236 E CB -1.097 28.524 29.700 -0.130 0.000 0.752 236 E HN 0.753 nan 8.360 nan 0.000 0.449 237 S N -0.784 114.824 115.700 -0.152 0.000 2.383 237 S HA 0.128 4.594 4.470 -0.006 0.000 0.227 237 S C 1.917 176.509 174.600 -0.013 0.000 1.026 237 S CA 1.367 59.516 58.200 -0.085 0.000 0.981 237 S CB -0.404 62.737 63.200 -0.098 0.000 0.818 237 S HN 0.436 nan 8.310 nan 0.000 0.472 238 F N 3.109 122.954 119.950 -0.176 0.000 2.113 238 F HA -0.110 4.414 4.527 -0.006 0.000 0.297 238 F C 2.785 178.568 175.800 -0.028 0.000 1.103 238 F CA 2.281 60.251 58.000 -0.050 0.000 1.248 238 F CB -0.593 38.415 39.000 0.013 0.000 0.999 238 F HN 0.308 nan 8.300 nan 0.000 0.475 239 T N -2.130 112.444 114.554 0.034 0.000 2.867 239 T HA -0.124 4.222 4.350 -0.006 0.000 0.268 239 T C 2.037 176.693 174.700 -0.073 0.000 1.057 239 T CA 1.356 63.439 62.100 -0.028 0.000 1.136 239 T CB -1.208 67.669 68.868 0.015 0.000 0.874 239 T HN 0.415 nan 8.240 nan 0.000 0.466 240 Q N 1.145 120.907 119.800 -0.063 0.000 2.167 240 Q HA 0.352 4.688 4.340 -0.006 0.000 0.202 240 Q C 1.750 177.713 176.000 -0.062 0.000 0.970 240 Q CA 1.341 57.113 55.803 -0.052 0.000 0.855 240 Q CB -1.433 27.282 28.738 -0.039 0.000 0.911 240 Q HN 1.081 nan 8.270 nan 0.000 0.438 241 I N 0.656 121.168 120.570 -0.096 0.000 2.329 241 I HA 0.722 4.889 4.170 -0.006 0.000 0.295 241 I C 0.673 176.718 176.117 -0.120 0.000 1.109 241 I CA 0.205 61.448 61.300 -0.095 0.000 1.297 241 I CB -0.571 37.372 38.000 -0.094 0.000 1.433 241 I HN 0.801 nan 8.210 nan 0.000 0.509 247 G N -1.680 107.108 108.800 -0.021 0.000 3.021 247 G HA2 1.124 5.081 3.960 -0.006 0.000 0.290 247 G HA3 1.124 5.081 3.960 -0.006 0.000 0.290 247 G C -0.928 173.952 174.900 -0.034 0.000 1.291 247 G CA 0.286 45.364 45.100 -0.036 0.000 0.834 247 G HN 2.041 nan 8.290 nan 0.000 0.564 248 L N -1.245 119.947 121.223 -0.051 0.000 2.376 248 L HA 0.942 5.278 4.340 -0.006 0.000 0.258 248 L C 0.174 177.029 176.870 -0.026 0.000 1.013 248 L CA -0.997 53.824 54.840 -0.033 0.000 0.822 248 L CB 1.378 43.415 42.059 -0.036 0.000 1.388 248 L HN 0.776 nan 8.230 nan 0.000 0.413 249 S N 0.346 116.048 115.700 0.004 0.000 2.509 249 S HA 0.886 5.353 4.470 -0.006 0.000 0.297 249 S C 0.166 174.795 174.600 0.048 0.000 1.118 249 S CA 0.329 58.538 58.200 0.016 0.000 1.074 249 S CB 1.347 64.556 63.200 0.014 0.000 1.038 249 S HN 1.931 nan 8.310 nan 0.000 0.498 250 I N 1.486 122.091 120.570 0.058 0.000 2.331 250 I HA 0.868 5.034 4.170 -0.006 0.000 0.292 250 I C 0.806 176.960 176.117 0.062 0.000 0.998 250 I CA -0.889 60.466 61.300 0.090 0.000 1.267 250 I CB -0.232 37.840 38.000 0.119 0.000 1.386 250 I HN 0.968 nan 8.210 nan 0.000 0.476 251 A N 3.990 126.847 122.820 0.062 0.000 3.702 251 A HA 0.607 4.924 4.320 -0.006 0.000 0.175 251 A C 1.445 179.054 177.584 0.041 0.000 1.741 251 A CA 1.024 53.088 52.037 0.044 0.000 0.912 251 A CB -0.885 18.139 19.000 0.041 0.000 1.154 251 A HN 2.172 nan 8.150 nan 0.000 0.420 252 Q N -0.334 119.491 119.800 0.040 0.000 2.295 252 Q HA 0.506 4.843 4.340 -0.006 0.000 0.259 252 Q C -0.039 175.986 176.000 0.041 0.000 0.976 252 Q CA 0.261 56.086 55.803 0.035 0.000 0.923 252 Q CB 0.440 29.197 28.738 0.032 0.000 1.185 252 Q HN 0.847 nan 8.270 nan 0.000 0.410 253 S N 2.410 118.131 115.700 0.034 0.000 2.835 253 S HA 0.391 4.858 4.470 -0.006 0.000 0.194 253 S C 0.116 174.729 174.600 0.022 0.000 1.364 253 S CA 0.055 58.275 58.200 0.033 0.000 1.167 253 S CB -1.208 62.010 63.200 0.030 0.000 1.223 253 S HN 1.120 nan 8.310 nan 0.000 0.512 254 V N 2.478 122.407 119.914 0.025 0.000 2.740 254 V HA 0.497 4.614 4.120 -0.006 0.000 0.303 254 V C 0.292 176.394 176.094 0.015 0.000 1.054 254 V CA -0.745 61.566 62.300 0.018 0.000 1.106 254 V CB -0.002 31.833 31.823 0.020 0.000 0.957 254 V HN 0.739 nan 8.190 nan 0.000 0.486 255 R N 2.597 123.102 120.500 0.009 0.000 2.668 255 R HA 0.908 5.245 4.340 -0.006 0.000 0.279 255 R C -0.612 175.692 176.300 0.006 0.000 0.976 255 R CA -0.365 55.738 56.100 0.006 0.000 0.978 255 R CB 1.851 32.152 30.300 0.001 0.000 1.133 255 R HN 1.056 nan 8.270 nan 0.000 0.484 256 I N 1.364 121.938 120.570 0.007 0.000 2.542 256 I HA 0.391 4.558 4.170 -0.006 0.000 0.278 256 I C -2.104 174.017 176.117 0.007 0.000 1.069 256 I CA -1.883 59.420 61.300 0.005 0.000 1.100 256 I CB 0.487 38.489 38.000 0.002 0.000 1.204 256 I HN 0.786 nan 8.210 nan 0.000 0.470 257 P HA 0.798 nan 4.420 nan 0.000 0.306 257 P C 0.010 177.312 177.300 0.004 0.000 1.309 257 P CA 0.016 63.119 63.100 0.006 0.000 0.759 257 P CB 0.394 32.096 31.700 0.004 0.000 1.314 258 Q N -0.321 119.482 119.800 0.005 0.000 2.352 258 Q HA 0.331 4.668 4.340 -0.006 0.000 0.260 258 Q C 0.517 176.517 176.000 -0.001 0.000 0.976 258 Q CA -0.155 55.649 55.803 0.002 0.000 0.881 258 Q CB -0.230 28.510 28.738 0.003 0.000 1.235 258 Q HN 0.613 nan 8.270 nan 0.000 0.419 267 F N -0.318 119.624 119.950 -0.014 0.000 2.267 267 F HA 0.314 4.838 4.527 -0.006 0.000 0.352 267 F C 1.839 177.629 175.800 -0.017 0.000 1.111 267 F CA 1.603 59.593 58.000 -0.017 0.000 1.207 267 F CB -2.435 36.557 39.000 -0.014 0.000 1.743 267 F HN 2.281 nan 8.300 nan 0.000 0.776 268 D N -1.877 118.510 120.400 -0.022 0.000 2.758 268 D HA 0.017 4.654 4.640 -0.006 0.000 0.191 268 D C 2.170 178.463 176.300 -0.011 0.000 1.036 268 D CA 3.696 57.683 54.000 -0.021 0.000 1.030 268 D CB -2.133 38.655 40.800 -0.020 0.000 1.109 268 D HN 2.796 nan 8.370 nan 0.000 0.430 269 R N -0.543 119.953 120.500 -0.008 0.000 2.075 269 R HA 0.454 4.790 4.340 -0.006 0.000 0.232 269 R C 3.396 179.699 176.300 0.004 0.000 1.126 269 R CA 3.350 59.449 56.100 -0.002 0.000 0.963 269 R CB -1.703 28.596 30.300 -0.002 0.000 0.858 269 R HN 2.071 nan 8.270 nan 0.000 0.435 270 I N 0.585 121.155 120.570 0.001 0.000 2.394 270 I HA 0.179 4.346 4.170 -0.006 0.000 0.251 270 I C 3.047 179.174 176.117 0.017 0.000 1.136 270 I CA 2.189 63.494 61.300 0.008 0.000 1.425 270 I CB -1.482 36.519 38.000 0.002 0.000 1.079 270 I HN 0.657 nan 8.210 nan 0.000 0.425 271 I N 0.916 121.489 120.570 0.004 0.000 2.353 271 I HA 0.009 4.176 4.170 -0.006 0.000 0.248 271 I C 2.846 178.994 176.117 0.052 0.000 1.119 271 I CA 2.736 64.042 61.300 0.011 0.000 1.417 271 I CB -1.899 36.078 38.000 -0.040 0.000 1.078 271 I HN 0.664 nan 8.210 nan 0.000 0.421 272 K N 0.400 120.818 120.400 0.030 0.000 2.148 272 K HA 0.163 4.480 4.320 -0.006 0.000 0.204 272 K C 1.751 178.371 176.600 0.033 0.000 1.050 272 K CA 1.445 57.749 56.287 0.029 0.000 0.942 272 K CB -1.449 31.057 32.500 0.010 0.000 0.724 272 K HN 1.405 nan 8.250 nan 0.000 0.446 273 Q N 0.099 119.919 119.800 0.033 0.000 2.681 273 Q HA 0.664 5.000 4.340 -0.006 0.000 0.222 273 Q C 0.320 176.351 176.000 0.053 0.000 1.258 273 Q CA 0.257 56.080 55.803 0.033 0.000 1.014 273 Q CB -0.718 28.034 28.738 0.023 0.000 1.384 273 Q HN 1.127 nan 8.270 nan 0.000 0.570 274 L N 0.835 122.098 121.223 0.066 0.000 2.923 274 L HA 0.724 5.061 4.340 -0.006 0.000 0.231 274 L C 2.042 178.945 176.870 0.054 0.000 1.300 274 L CA 0.875 55.769 54.840 0.090 0.000 1.184 274 L CB -0.981 41.164 42.059 0.143 0.000 1.511 274 L HN 2.230 nan 8.230 nan 0.000 0.448 275 L N -1.290 119.958 121.223 0.043 0.000 3.419 275 L HA -0.464 3.873 4.340 -0.006 0.000 0.211 275 L C 1.102 177.983 176.870 0.019 0.000 4.425 275 L CA 2.844 57.702 54.840 0.030 0.000 0.584 275 L CB -2.314 39.764 42.059 0.032 0.000 3.534 275 L HN 1.384 nan 8.230 nan 0.000 0.751 276 D N 0.264 120.671 120.400 0.013 0.000 2.956 276 D HA 0.478 5.115 4.640 -0.006 0.000 0.240 276 D C 0.176 176.478 176.300 0.004 0.000 1.141 276 D CA 2.043 56.045 54.000 0.004 0.000 0.820 276 D CB -1.534 39.267 40.800 0.001 0.000 0.988 276 D HN 2.496 nan 8.370 nan 0.000 0.417 283 V N 1.934 121.860 119.914 0.020 0.000 2.334 283 V HA 0.429 4.546 4.120 -0.006 0.000 0.281 283 V C -0.100 176.032 176.094 0.065 0.000 1.016 283 V CA -0.606 61.763 62.300 0.115 0.000 0.832 283 V CB 1.430 33.438 31.823 0.309 0.000 0.999 283 V HN 0.754 nan 8.190 nan 0.000 0.439 284 V N 6.126 126.020 119.914 -0.033 0.000 2.267 284 V HA 0.194 4.311 4.120 -0.006 0.000 0.254 284 V C 0.403 176.378 176.094 -0.197 0.000 1.144 284 V CA -0.127 62.044 62.300 -0.215 0.000 0.992 284 V CB 0.590 32.121 31.823 -0.488 0.000 1.199 284 V HN 0.688 nan 8.190 nan 0.000 0.493 285 I N 4.687 125.154 120.570 -0.172 0.000 2.452 285 I HA 0.284 4.451 4.170 -0.006 0.000 0.287 285 I C 0.530 176.485 176.117 -0.270 0.000 1.079 285 I CA -0.070 61.154 61.300 -0.125 0.000 1.387 285 I CB 0.115 38.077 38.000 -0.063 0.000 1.404 285 I HN 0.611 nan 8.210 nan 0.000 0.522 286 F N 3.719 123.594 119.950 -0.125 0.000 2.850 286 F HA 0.551 5.075 4.527 -0.006 0.000 0.306 286 F C 1.097 176.864 175.800 -0.055 0.000 1.162 286 F CA -0.220 57.698 58.000 -0.136 0.000 1.327 286 F CB 0.405 39.274 39.000 -0.219 0.000 0.953 286 F HN 0.590 nan 8.300 nan 0.000 0.507 287 A N 0.808 123.680 122.820 0.087 0.000 2.253 287 A HA 0.657 4.974 4.320 -0.006 0.000 0.316 287 A C -0.107 177.532 177.584 0.092 0.000 1.327 287 A CA 0.061 52.153 52.037 0.092 0.000 0.917 287 A CB -0.348 18.674 19.000 0.038 0.000 1.162 287 A HN 0.419 nan 8.150 nan 0.000 0.535 288 N N 0.253 119.045 118.700 0.152 0.000 2.361 288 N HA 0.584 5.320 4.740 -0.006 0.000 0.302 288 N C 0.126 175.658 175.510 0.036 0.000 1.074 288 N CA 0.119 53.224 53.050 0.093 0.000 0.850 288 N CB 1.740 40.294 38.487 0.110 0.000 1.228 288 N HN 0.837 nan 8.380 nan 0.000 0.491 289 D N -1.405 118.995 120.400 -0.000 0.000 2.415 289 D HA 0.344 4.981 4.640 -0.006 0.000 0.269 289 D C 1.417 177.706 176.300 -0.018 0.000 1.099 289 D CA 1.362 55.355 54.000 -0.013 0.000 0.865 289 D CB -0.359 40.423 40.800 -0.030 0.000 1.359 289 D HN 0.799 nan 8.370 nan 0.000 0.506 290 E N -0.087 120.102 120.200 -0.018 0.000 2.447 290 E HA 0.256 4.602 4.350 -0.006 0.000 0.195 290 E C 1.760 178.345 176.600 -0.025 0.000 1.028 290 E CA 1.242 57.629 56.400 -0.023 0.000 0.876 290 E CB -1.182 28.505 29.700 -0.021 0.000 0.885 290 E HN 0.670 nan 8.360 nan 0.000 0.500 291 D N 0.083 120.473 120.400 -0.017 0.000 2.178 291 D HA 0.088 4.725 4.640 -0.006 0.000 0.202 291 D C 2.189 178.466 176.300 -0.039 0.000 0.974 291 D CA 2.388 56.376 54.000 -0.020 0.000 0.841 291 D CB -0.914 39.886 40.800 -0.000 0.000 0.953 291 D HN 0.794 nan 8.370 nan 0.000 0.478 292 I N 0.865 121.412 120.570 -0.040 0.000 2.226 292 I HA 0.189 4.356 4.170 -0.006 0.000 0.245 292 I C 3.006 179.074 176.117 -0.083 0.000 1.100 292 I CA 2.818 64.082 61.300 -0.060 0.000 1.374 292 I CB -1.792 36.181 38.000 -0.045 0.000 1.057 292 I HN 0.680 nan 8.210 nan 0.000 0.413 293 K N 0.329 120.690 120.400 -0.066 0.000 2.211 293 K HA -0.027 4.289 4.320 -0.006 0.000 0.203 293 K C 2.288 178.836 176.600 -0.087 0.000 1.050 293 K CA 2.072 58.315 56.287 -0.072 0.000 0.945 293 K CB -1.602 30.868 32.500 -0.050 0.000 0.732 293 K HN 1.113 nan 8.250 nan 0.000 0.451 294 Q N 0.630 120.384 119.800 -0.078 0.000 2.167 294 Q HA 0.102 4.439 4.340 -0.006 0.000 0.202 294 Q C 2.313 178.249 176.000 -0.106 0.000 0.970 294 Q CA 1.574 57.331 55.803 -0.077 0.000 0.855 294 Q CB -0.654 28.050 28.738 -0.056 0.000 0.911 294 Q HN 0.779 nan 8.270 nan 0.000 0.438 295 I N 0.782 121.268 120.570 -0.139 0.000 2.163 295 I HA 0.006 4.173 4.170 -0.006 0.000 0.240 295 I C 2.058 178.010 176.117 -0.274 0.000 1.081 295 I CA 0.810 61.991 61.300 -0.199 0.000 1.353 295 I CB -0.928 36.932 38.000 -0.235 0.000 1.054 295 I HN 0.514 nan 8.210 nan 0.000 0.407 308 F N 1.933 121.690 119.950 -0.322 0.000 2.556 308 F HA 0.721 5.245 4.527 -0.006 0.000 0.327 308 F C -0.042 175.044 175.800 -1.190 0.000 1.059 308 F CA -0.951 56.692 58.000 -0.594 0.000 0.953 308 F CB 0.684 39.429 39.000 -0.426 0.000 1.227 308 F HN -0.067 nan 8.300 nan 0.000 0.478 309 L N 2.060 122.804 121.223 -0.797 0.000 2.350 309 L HA 0.473 4.810 4.340 -0.006 0.000 0.275 309 L C -0.700 175.761 176.870 -0.681 0.000 1.099 309 L CA -0.379 54.085 54.840 -0.626 0.000 0.808 309 L CB 1.092 42.993 42.059 -0.263 0.000 1.149 309 L HN 0.725 nan 8.230 nan 0.000 0.442 310 W N 3.020 124.326 121.300 0.010 0.000 2.781 310 W HA 0.527 5.184 4.660 -0.006 0.000 0.333 310 W C -1.335 175.181 176.519 -0.006 0.000 1.047 310 W CA -0.650 56.692 57.345 -0.005 0.000 1.236 310 W CB 1.714 31.169 29.460 -0.008 0.000 1.394 310 W HN 0.010 nan 8.180 nan 0.000 0.466 311 V N 2.848 122.850 119.914 0.147 0.000 2.325 311 V HA 0.660 4.777 4.120 -0.006 0.000 0.280 311 V C 0.288 176.342 176.094 -0.067 0.000 1.016 311 V CA -0.581 61.741 62.300 0.037 0.000 0.818 311 V CB 1.146 32.960 31.823 -0.015 0.000 1.019 311 V HN 0.617 nan 8.190 nan 0.000 0.434 312 G N 2.545 111.317 108.800 -0.046 0.000 2.530 312 G HA2 0.755 4.712 3.960 -0.006 0.000 0.316 312 G HA3 0.755 4.712 3.960 -0.006 0.000 0.316 312 G C -0.191 174.613 174.900 -0.161 0.000 1.298 312 G CA 0.289 45.311 45.100 -0.130 0.000 0.948 312 G HN 0.905 nan 8.290 nan 0.000 0.486 332 G N -1.002 107.910 108.800 0.187 0.000 2.233 332 G HA2 0.169 4.126 3.960 -0.006 0.000 0.270 332 G HA3 0.169 4.126 3.960 -0.006 0.000 0.270 332 G C 0.850 175.842 174.900 0.154 0.000 1.011 332 G CA 1.336 46.515 45.100 0.131 0.000 0.762 332 G HN 2.126 nan 8.290 nan 0.000 0.511 333 A N -0.826 122.126 122.820 0.219 0.000 2.407 333 A HA 0.688 5.005 4.320 -0.006 0.000 0.248 333 A C 0.309 178.069 177.584 0.293 0.000 1.082 333 A CA 0.041 52.244 52.037 0.277 0.000 0.785 333 A CB 0.437 19.621 19.000 0.307 0.000 1.020 333 A HN 0.746 nan 8.150 nan 0.000 0.489 334 I N 1.626 122.352 120.570 0.261 0.000 2.354 334 I HA 0.407 4.574 4.170 -0.006 0.000 0.292 334 I C 0.562 176.817 176.117 0.231 0.000 0.989 334 I CA 0.117 61.569 61.300 0.254 0.000 1.188 334 I CB 2.173 40.263 38.000 0.150 0.000 1.342 334 I HN 0.718 nan 8.210 nan 0.000 0.457 335 T N 3.782 118.497 114.554 0.269 0.000 2.856 335 T HA 0.734 5.081 4.350 -0.006 0.000 0.283 335 T C -0.608 174.168 174.700 0.127 0.000 1.008 335 T CA -0.686 61.493 62.100 0.131 0.000 0.997 335 T CB 1.826 70.699 68.868 0.008 0.000 0.992 335 T HN 0.387 nan 8.240 nan 0.000 0.454 336 I N 2.164 122.751 120.570 0.027 0.000 2.362 336 I HA 0.429 4.596 4.170 -0.006 0.000 0.289 336 I C -0.809 175.334 176.117 0.043 0.000 0.994 336 I CA -0.322 60.985 61.300 0.011 0.000 1.158 336 I CB 1.174 39.093 38.000 -0.135 0.000 1.315 336 I HN 0.594 nan 8.210 nan 0.000 0.451 337 Q N 8.731 128.643 119.800 0.187 0.000 2.394 337 Q HA 0.539 4.875 4.340 -0.006 0.000 0.273 337 Q C -2.626 173.583 176.000 0.349 0.000 1.089 337 Q CA -1.905 54.034 55.803 0.228 0.000 0.812 337 Q CB 2.061 30.963 28.738 0.272 0.000 1.353 337 Q HN 0.400 nan 8.270 nan 0.000 0.438 338 P HA 0.133 nan 4.420 nan 0.000 0.274 338 P C -0.670 176.797 177.300 0.277 0.000 1.231 338 P CA -0.373 62.967 63.100 0.400 0.000 0.790 338 P CB 0.940 32.851 31.700 0.351 0.000 0.951 339 K N 1.639 122.172 120.400 0.222 0.000 2.262 339 K HA 0.164 4.481 4.320 -0.006 0.000 0.288 339 K C 0.418 177.107 176.600 0.147 0.000 1.090 339 K CA -0.396 55.989 56.287 0.164 0.000 0.918 339 K CB 0.066 32.631 32.500 0.108 0.000 1.139 339 K HN 0.323 nan 8.250 nan 0.000 0.462 340 R N 1.660 122.236 120.500 0.125 0.000 2.536 340 R HA 0.878 5.215 4.340 -0.006 0.000 0.279 340 R C -0.715 175.596 176.300 0.019 0.000 1.001 340 R CA -0.517 55.630 56.100 0.078 0.000 1.027 340 R CB 1.050 31.403 30.300 0.088 0.000 1.096 340 R HN 0.550 nan 8.270 nan 0.000 0.502 341 A N 0.411 123.209 122.820 -0.036 0.000 2.606 341 A HA 0.709 5.026 4.320 -0.006 0.000 0.293 341 A C -0.698 176.854 177.584 -0.055 0.000 1.082 341 A CA -0.801 51.211 52.037 -0.043 0.000 0.685 341 A CB 2.104 21.070 19.000 -0.057 0.000 1.284 341 A HN 0.922 nan 8.150 nan 0.000 0.408 342 T N 1.051 115.590 114.554 -0.026 0.000 2.829 342 T HA 0.506 4.852 4.350 -0.006 0.000 0.282 342 T C -0.404 174.298 174.700 0.003 0.000 0.990 342 T CA -0.242 61.853 62.100 -0.007 0.000 1.028 342 T CB 1.167 70.043 68.868 0.012 0.000 0.951 342 T HN 0.612 nan 8.240 nan 0.000 0.460 343 V N 3.475 123.402 119.914 0.023 0.000 2.270 343 V HA 0.355 4.471 4.120 -0.006 0.000 0.263 343 V C 1.566 177.711 176.094 0.085 0.000 1.066 343 V CA -0.177 62.154 62.300 0.052 0.000 0.857 343 V CB -0.286 31.571 31.823 0.057 0.000 1.099 343 V HN 1.149 nan 8.190 nan 0.000 0.476 344 E N 3.838 124.076 120.200 0.064 0.000 2.097 344 E HA -0.207 4.140 4.350 -0.006 0.000 0.196 344 E C 2.276 178.899 176.600 0.037 0.000 1.000 344 E CA 1.696 58.128 56.400 0.054 0.000 0.804 344 E CB -0.876 28.850 29.700 0.043 0.000 0.740 344 E HN 0.865 nan 8.360 nan 0.000 0.454 345 G N -0.544 108.298 108.800 0.070 0.000 2.505 345 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.220 345 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.220 345 G C 1.591 176.387 174.900 -0.173 0.000 1.145 345 G CA 1.194 46.355 45.100 0.102 0.000 0.761 345 G HN 0.569 nan 8.290 nan 0.000 0.571 346 F N 1.793 121.405 119.950 -0.565 0.000 2.259 346 F HA 0.019 4.543 4.527 -0.006 0.000 0.298 346 F C 2.148 177.770 175.800 -0.296 0.000 1.088 346 F CA 1.534 59.028 58.000 -0.844 0.000 1.358 346 F CB -0.004 38.615 39.000 -0.635 0.000 1.040 346 F HN 0.064 nan 8.300 nan 0.000 0.505 347 D N 0.707 121.003 120.400 -0.172 0.000 2.117 347 D HA -0.172 4.465 4.640 -0.006 0.000 0.197 347 D C 2.416 178.532 176.300 -0.307 0.000 0.987 347 D CA 1.516 55.411 54.000 -0.173 0.000 0.829 347 D CB -0.677 40.179 40.800 0.093 0.000 0.961 347 D HN 0.390 nan 8.370 nan 0.000 0.460 348 A N 0.137 122.841 122.820 -0.192 0.000 1.902 348 A HA -0.215 4.102 4.320 -0.006 0.000 0.217 348 A C 2.179 179.644 177.584 -0.199 0.000 1.181 348 A CA 1.302 53.249 52.037 -0.150 0.000 0.623 348 A CB -0.988 17.982 19.000 -0.050 0.000 0.818 348 A HN 0.332 nan 8.150 nan 0.000 0.443 349 Y N -0.314 119.765 120.300 -0.369 0.000 2.049 349 Y HA -0.215 4.330 4.550 -0.007 0.000 0.277 349 Y C 2.674 178.294 175.900 -0.466 0.000 1.143 349 Y CA 2.672 60.551 58.100 -0.367 0.000 1.115 349 Y CB -1.055 37.183 38.460 -0.370 0.000 0.975 349 Y HN 0.334 nan 8.280 nan 0.000 0.487 350 F N -0.635 118.729 119.950 -0.978 0.000 2.134 350 F HA -0.153 4.371 4.527 -0.006 0.000 0.299 350 F C 2.425 177.848 175.800 -0.627 0.000 1.097 350 F CA 2.393 59.846 58.000 -0.913 0.000 1.264 350 F CB -1.662 36.758 39.000 -0.967 0.000 1.001 350 F HN 0.246 nan 8.300 nan 0.000 0.479 351 T N 0.016 114.196 114.554 -0.623 0.000 2.720 351 T HA -0.165 4.182 4.350 -0.006 0.000 0.268 351 T C 2.074 176.644 174.700 -0.218 0.000 1.037 351 T CA 2.095 63.941 62.100 -0.423 0.000 1.144 351 T CB -0.920 67.726 68.868 -0.371 0.000 0.864 351 T HN 0.689 nan 8.240 nan 0.000 0.444 352 S N 0.917 116.474 115.700 -0.239 0.000 2.603 352 S HA 0.061 4.527 4.470 -0.006 0.000 0.229 352 S C 0.828 175.343 174.600 -0.141 0.000 0.972 352 S CA -0.011 58.099 58.200 -0.149 0.000 0.935 352 S CB -0.230 62.890 63.200 -0.134 0.000 0.769 352 S HN 0.148 nan 8.310 nan 0.000 0.536 353 R N 3.465 123.845 120.500 -0.200 0.000 2.351 353 R HA 0.324 4.661 4.340 -0.006 0.000 0.318 353 R C 0.596 177.067 176.300 0.284 0.000 1.055 353 R CA 0.251 56.247 56.100 -0.174 0.000 0.968 353 R CB -0.077 29.937 30.300 -0.478 0.000 0.974 353 R HN 0.610 nan 8.270 nan 0.000 0.439 354 T N -2.984 111.668 114.554 0.162 0.000 2.927 354 T HA 0.500 4.846 4.350 -0.006 0.000 0.286 354 T C 1.730 176.434 174.700 0.006 0.000 1.040 354 T CA -0.365 61.852 62.100 0.194 0.000 1.010 354 T CB 1.025 69.939 68.868 0.076 0.000 1.177 354 T HN 0.230 nan 8.240 nan 0.000 0.546 355 L N -0.272 120.691 121.223 -0.434 0.000 2.141 355 L HA 0.315 4.652 4.340 -0.006 0.000 0.209 355 L C 3.055 179.824 176.870 -0.169 0.000 1.094 355 L CA 2.523 57.160 54.840 -0.339 0.000 0.763 355 L CB -2.533 39.130 42.059 -0.660 0.000 0.908 355 L HN 1.106 nan 8.230 nan 0.000 0.437 356 E N 1.540 121.646 120.200 -0.157 0.000 2.072 356 E HA -0.237 4.110 4.350 -0.006 0.000 0.190 356 E C 1.836 178.385 176.600 -0.085 0.000 0.982 356 E CA 1.319 57.657 56.400 -0.103 0.000 0.803 356 E CB -1.009 28.641 29.700 -0.083 0.000 0.755 356 E HN 1.070 nan 8.360 nan 0.000 0.453 357 N N -1.038 117.606 118.700 -0.093 0.000 2.353 357 N HA 0.051 4.788 4.740 -0.006 0.000 0.185 357 N C 0.702 176.132 175.510 -0.135 0.000 1.098 357 N CA 0.802 53.795 53.050 -0.095 0.000 0.872 357 N CB 0.333 38.769 38.487 -0.086 0.000 0.970 357 N HN 0.228 nan 8.380 nan 0.000 0.467 358 N N -0.385 118.205 118.700 -0.183 0.000 2.541 358 N HA 0.160 4.897 4.740 -0.006 0.000 0.297 358 N C -0.023 175.404 175.510 -0.138 0.000 1.503 358 N CA -0.176 52.712 53.050 -0.269 0.000 0.919 358 N CB 0.274 38.333 38.487 -0.714 0.000 1.305 358 N HN -0.053 nan 8.380 nan 0.000 0.501 359 R N -0.345 120.108 120.500 -0.078 0.000 2.280 359 R HA 0.019 4.356 4.340 -0.006 0.000 0.207 359 R C 2.022 178.292 176.300 -0.051 0.000 1.043 359 R CA 1.102 57.174 56.100 -0.048 0.000 1.006 359 R CB -0.770 29.500 30.300 -0.051 0.000 0.885 359 R HN 0.615 nan 8.270 nan 0.000 0.467 360 R N 0.394 120.862 120.500 -0.053 0.000 2.148 360 R HA 0.056 4.393 4.340 -0.006 0.000 0.223 360 R C 0.882 177.152 176.300 -0.050 0.000 1.088 360 R CA 1.195 57.270 56.100 -0.043 0.000 0.985 360 R CB -0.324 29.964 30.300 -0.020 0.000 0.880 360 R HN 0.081 nan 8.270 nan 0.000 0.451 361 N N 1.570 120.251 118.700 -0.031 0.000 2.482 361 N HA 0.038 4.774 4.740 -0.006 0.000 0.242 361 N C 0.732 176.231 175.510 -0.017 0.000 1.100 361 N CA -0.154 52.910 53.050 0.023 0.000 0.946 361 N CB 1.517 40.071 38.487 0.111 0.000 1.227 361 N HN 0.012 nan 8.380 nan 0.000 0.508 362 V N 2.509 122.245 119.914 -0.297 0.000 2.688 362 V HA -0.136 3.981 4.120 -0.006 0.000 0.256 362 V C 1.206 177.077 176.094 -0.371 0.000 1.084 362 V CA 1.184 63.200 62.300 -0.475 0.000 1.103 362 V CB -0.459 30.882 31.823 -0.804 0.000 0.688 362 V HN 0.726 nan 8.190 nan 0.000 0.480 363 W N -2.293 119.131 121.300 0.207 0.000 3.132 363 W HA 0.328 4.986 4.660 -0.004 0.000 0.364 363 W C 1.844 178.532 176.519 0.281 0.000 1.129 363 W CA -0.938 56.540 57.345 0.222 0.000 1.815 363 W CB -0.398 29.169 29.460 0.178 0.000 1.099 363 W HN 0.314 nan 8.180 nan 0.000 0.605 364 F N 1.994 122.110 119.950 0.277 0.000 2.163 364 F HA 0.000 4.525 4.527 -0.004 0.000 0.297 364 F C 2.298 178.318 175.800 0.366 0.000 1.094 364 F CA 2.052 60.237 58.000 0.307 0.000 1.290 364 F CB -0.518 38.594 39.000 0.187 0.000 1.017 364 F HN -0.155 nan 8.300 nan 0.000 0.483 365 A N -0.424 122.528 122.820 0.219 0.000 1.969 365 A HA -0.200 4.116 4.320 -0.006 0.000 0.218 365 A C 2.225 179.910 177.584 0.170 0.000 1.169 365 A CA 1.708 53.811 52.037 0.110 0.000 0.635 365 A CB -0.861 18.176 19.000 0.061 0.000 0.810 365 A HN 0.522 nan 8.150 nan 0.000 0.445 366 E N -1.671 118.658 120.200 0.215 0.000 2.107 366 E HA -0.196 4.151 4.350 -0.006 0.000 0.191 366 E C 1.730 178.440 176.600 0.184 0.000 0.982 366 E CA 1.149 57.683 56.400 0.223 0.000 0.809 366 E CB -0.218 29.678 29.700 0.327 0.000 0.756 366 E HN 0.770 nan 8.360 nan 0.000 0.459 367 Y N -0.118 120.233 120.300 0.084 0.000 2.263 367 Y HA -0.203 4.343 4.550 -0.005 0.000 0.292 367 Y C 1.986 177.846 175.900 -0.068 0.000 1.130 367 Y CA 1.449 59.543 58.100 -0.010 0.000 1.179 367 Y CB -0.341 38.120 38.460 0.002 0.000 0.998 367 Y HN 0.207 nan 8.280 nan 0.000 0.532 368 W N 1.780 122.902 121.300 -0.297 0.000 2.335 368 W HA -0.212 4.446 4.660 -0.005 0.000 0.311 368 W C 1.818 178.313 176.519 -0.040 0.000 1.213 368 W CA 2.299 59.541 57.345 -0.171 0.000 1.274 368 W CB 0.005 29.384 29.460 -0.136 0.000 1.148 368 W HN 0.257 nan 8.180 nan 0.000 0.498 369 E N 0.059 120.341 120.200 0.138 0.000 2.051 369 E HA -0.206 4.141 4.350 -0.006 0.000 0.192 369 E C 2.192 178.760 176.600 -0.053 0.000 0.991 369 E CA 1.935 58.378 56.400 0.072 0.000 0.799 369 E CB -1.099 28.650 29.700 0.082 0.000 0.748 369 E HN 0.485 nan 8.360 nan 0.000 0.449 370 E N 3.608 123.725 120.200 -0.139 0.000 2.002 370 E HA -0.243 4.104 4.350 -0.006 0.000 0.205 370 E C 1.598 178.018 176.600 -0.299 0.000 1.020 370 E CA 1.729 58.012 56.400 -0.195 0.000 0.856 370 E CB -1.530 28.055 29.700 -0.192 0.000 0.788 370 E HN 0.439 nan 8.360 nan 0.000 0.477 371 N N 0.341 118.704 118.700 -0.562 0.000 2.348 371 N HA -0.104 4.632 4.740 -0.006 0.000 0.185 371 N C 1.235 176.385 175.510 -0.600 0.000 1.019 371 N CA 1.739 54.404 53.050 -0.642 0.000 0.880 371 N CB -0.380 37.569 38.487 -0.898 0.000 0.965 371 N HN 0.406 nan 8.380 nan 0.000 0.437 372 F N 0.319 120.058 119.950 -0.350 0.000 2.727 372 F HA 0.334 4.857 4.527 -0.006 0.000 0.302 372 F C 0.586 176.275 175.800 -0.186 0.000 1.097 372 F CA -0.668 57.152 58.000 -0.301 0.000 1.330 372 F CB -0.491 38.242 39.000 -0.445 0.000 1.084 372 F HN -0.028 nan 8.300 nan 0.000 0.578 373 N N 0.559 119.247 118.700 -0.020 0.000 2.727 373 N HA -0.216 4.520 4.740 -0.006 0.000 0.249 373 N C -0.265 175.251 175.510 0.010 0.000 1.048 373 N CA 0.903 53.945 53.050 -0.014 0.000 0.714 373 N CB -1.585 36.892 38.487 -0.017 0.000 0.959 373 N HN 0.433 nan 8.380 nan 0.000 0.544 374 c N -3.924 114.692 118.600 0.027 0.000 3.108 374 c HA 0.933 5.500 4.570 -0.006 0.000 0.321 374 c C 0.711 174.834 174.090 0.054 0.000 1.357 374 c CA -0.020 56.331 56.329 0.038 0.000 1.562 374 c CB 1.695 44.229 42.510 0.039 0.000 2.003 374 c HN 0.479 nan 8.230 nan 0.000 0.460 375 K N -0.227 120.207 120.400 0.056 0.000 2.264 375 K HA 1.051 5.368 4.320 -0.006 0.000 0.272 375 K C -0.010 176.635 176.600 0.076 0.000 1.003 375 K CA 0.367 56.689 56.287 0.059 0.000 1.266 375 K CB -0.551 31.972 32.500 0.038 0.000 1.820 375 K HN 2.627 nan 8.250 nan 0.000 0.818 390 c N 0.737 119.354 118.600 0.028 0.000 2.668 390 c HA 0.974 5.540 4.570 -0.006 0.000 0.355 390 c C 2.118 176.226 174.090 0.030 0.000 1.277 390 c CA 0.941 57.293 56.329 0.037 0.000 1.787 390 c CB 1.681 44.248 42.510 0.095 0.000 2.233 390 c HN 1.271 nan 8.230 nan 0.000 0.495 391 T N -0.847 113.726 114.554 0.032 0.000 3.056 391 T HA 0.412 4.759 4.350 -0.006 0.000 0.243 391 T C 1.399 176.135 174.700 0.060 0.000 0.995 391 T CA 1.271 63.386 62.100 0.024 0.000 1.091 391 T CB -0.516 68.343 68.868 -0.015 0.000 0.990 391 T HN 2.079 nan 8.240 nan 0.000 0.464 392 G N -0.358 108.540 108.800 0.163 0.000 2.160 392 G HA2 0.187 4.144 3.960 -0.006 0.000 0.251 392 G HA3 0.187 4.144 3.960 -0.006 0.000 0.251 392 G C 0.402 175.373 174.900 0.119 0.000 1.008 392 G CA 1.177 46.376 45.100 0.165 0.000 0.724 392 G HN 1.621 nan 8.290 nan 0.000 0.514 393 Q N -0.656 119.230 119.800 0.143 0.000 2.074 393 Q HA 0.545 4.882 4.340 -0.006 0.000 0.265 393 Q C 0.264 176.300 176.000 0.061 0.000 0.855 393 Q CA 0.723 56.580 55.803 0.090 0.000 1.083 393 Q CB 0.049 28.803 28.738 0.028 0.000 1.260 393 Q HN 1.017 nan 8.270 nan 0.000 0.427 394 E N -1.125 119.106 120.200 0.052 0.000 2.232 394 E HA 0.825 5.172 4.350 -0.006 0.000 0.265 394 E C -0.234 176.326 176.600 -0.067 0.000 1.001 394 E CA -0.595 55.703 56.400 -0.170 0.000 0.870 394 E CB 1.166 30.514 29.700 -0.588 0.000 1.175 394 E HN 0.425 nan 8.360 nan 0.000 0.407 395 R N 0.430 120.899 120.500 -0.051 0.000 2.393 395 R HA 0.618 4.954 4.340 -0.006 0.000 0.310 395 R C 1.378 177.752 176.300 0.122 0.000 0.968 395 R CA 0.194 56.328 56.100 0.057 0.000 0.867 395 R CB -0.534 29.787 30.300 0.034 0.000 1.124 395 R HN 0.698 nan 8.270 nan 0.000 0.450 396 I N 1.751 122.424 120.570 0.171 0.000 2.118 396 I HA -0.077 4.089 4.170 -0.006 0.000 0.241 396 I C 2.304 178.467 176.117 0.076 0.000 1.070 396 I CA 3.002 64.395 61.300 0.156 0.000 1.327 396 I CB -1.182 36.857 38.000 0.065 0.000 1.034 396 I HN 0.847 nan 8.210 nan 0.000 0.405 397 G N -0.725 108.077 108.800 0.003 0.000 2.744 397 G HA2 0.193 4.150 3.960 -0.006 0.000 0.211 397 G HA3 0.193 4.150 3.960 -0.006 0.000 0.211 397 G C 1.733 176.669 174.900 0.061 0.000 1.143 397 G CA 1.376 46.501 45.100 0.041 0.000 0.788 397 G HN 0.966 nan 8.290 nan 0.000 0.534 398 K N -0.490 119.946 120.400 0.060 0.000 2.225 398 K HA 0.359 4.676 4.320 -0.006 0.000 0.204 398 K C 1.858 178.495 176.600 0.061 0.000 1.047 398 K CA 1.183 57.498 56.287 0.047 0.000 0.970 398 K CB -0.855 31.659 32.500 0.024 0.000 0.939 398 K HN 0.305 nan 8.250 nan 0.000 0.472 399 D N -0.040 120.420 120.400 0.101 0.000 2.336 399 D HA 0.547 5.184 4.640 -0.006 0.000 0.228 399 D C 0.607 177.041 176.300 0.223 0.000 1.120 399 D CA 0.889 54.965 54.000 0.126 0.000 0.839 399 D CB -0.354 40.443 40.800 -0.005 0.000 0.932 399 D HN 0.945 nan 8.370 nan 0.000 0.509 400 S N -2.016 113.766 115.700 0.137 0.000 2.587 400 S HA 0.646 5.112 4.470 -0.006 0.000 0.269 400 S C -0.189 174.439 174.600 0.046 0.000 1.154 400 S CA -0.036 58.181 58.200 0.029 0.000 0.824 400 S CB 0.120 63.225 63.200 -0.157 0.000 1.118 400 S HN 0.927 nan 8.310 nan 0.000 0.462 401 N N 0.857 119.572 118.700 0.025 0.000 2.439 401 N HA 0.553 5.290 4.740 -0.006 0.000 0.243 401 N C -0.797 174.770 175.510 0.094 0.000 1.088 401 N CA -0.298 52.781 53.050 0.048 0.000 0.940 401 N CB 0.173 38.669 38.487 0.014 0.000 1.180 401 N HN 0.793 nan 8.380 nan 0.000 0.505 402 Y N 0.783 121.090 120.300 0.012 0.000 2.320 402 Y HA 0.533 5.080 4.550 -0.005 0.000 0.334 402 Y C 0.145 176.064 175.900 0.032 0.000 1.055 402 Y CA -0.729 57.389 58.100 0.030 0.000 1.143 402 Y CB 1.309 39.772 38.460 0.004 0.000 1.193 402 Y HN 0.669 nan 8.280 nan 0.000 0.477 403 E N 5.519 125.279 120.200 -0.734 0.000 2.313 403 E HA 0.111 4.458 4.350 -0.006 0.000 0.280 403 E C -1.653 174.553 176.600 -0.657 0.000 0.898 403 E CA -0.738 55.331 56.400 -0.552 0.000 0.803 403 E CB 1.247 30.825 29.700 -0.202 0.000 1.286 403 E HN 0.806 nan 8.360 nan 0.000 0.401 404 Q N 3.420 122.856 119.800 -0.607 0.000 2.274 404 Q HA -0.017 4.320 4.340 -0.006 0.000 0.280 404 Q C -0.219 175.764 176.000 -0.028 0.000 1.047 404 Q CA -0.061 55.584 55.803 -0.263 0.000 0.907 404 Q CB 0.773 29.496 28.738 -0.025 0.000 1.171 404 Q HN 0.500 nan 8.270 nan 0.000 0.381 405 E N 3.178 123.479 120.200 0.169 0.000 2.502 405 E HA -0.024 4.323 4.350 -0.006 0.000 0.261 405 E C 0.822 177.464 176.600 0.070 0.000 0.974 405 E CA 1.062 57.547 56.400 0.143 0.000 0.936 405 E CB 0.589 30.408 29.700 0.199 0.000 0.926 405 E HN 0.729 nan 8.360 nan 0.000 0.459 406 G N 4.452 113.295 108.800 0.072 0.000 2.450 406 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.220 406 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.220 406 G C 0.999 175.975 174.900 0.127 0.000 1.130 406 G CA 0.754 45.903 45.100 0.082 0.000 0.760 406 G HN 0.581 nan 8.290 nan 0.000 0.557 407 K N -0.148 120.372 120.400 0.200 0.000 2.417 407 K HA 0.303 4.620 4.320 -0.006 0.000 0.196 407 K C 2.116 178.820 176.600 0.174 0.000 1.023 407 K CA -0.336 56.165 56.287 0.356 0.000 1.122 407 K CB 0.536 33.308 32.500 0.453 0.000 0.850 407 K HN 0.153 nan 8.250 nan 0.000 0.521 408 V N 1.733 121.644 119.914 -0.005 0.000 2.332 408 V HA -0.328 3.788 4.120 -0.006 0.000 0.248 408 V C 2.538 178.527 176.094 -0.176 0.000 1.055 408 V CA 1.946 64.140 62.300 -0.176 0.000 1.038 408 V CB -0.393 31.235 31.823 -0.326 0.000 0.651 408 V HN 0.502 nan 8.190 nan 0.000 0.450 409 Q N -0.404 119.266 119.800 -0.217 0.000 2.152 409 Q HA -0.258 4.079 4.340 -0.006 0.000 0.206 409 Q C 2.091 177.914 176.000 -0.294 0.000 0.985 409 Q CA 2.332 57.944 55.803 -0.317 0.000 0.863 409 Q CB -0.272 28.157 28.738 -0.515 0.000 0.904 409 Q HN 0.663 nan 8.270 nan 0.000 0.422 410 F N -0.330 119.669 119.950 0.082 0.000 2.456 410 F HA -0.070 4.453 4.527 -0.005 0.000 0.298 410 F C 2.216 178.126 175.800 0.184 0.000 1.104 410 F CA 0.233 58.321 58.000 0.147 0.000 1.435 410 F CB 0.122 39.236 39.000 0.191 0.000 1.078 410 F HN -0.077 nan 8.300 nan 0.000 0.546 411 V N 0.667 120.703 119.914 0.202 0.000 2.270 411 V HA -0.290 3.827 4.120 -0.006 0.000 0.245 411 V C 2.255 178.445 176.094 0.161 0.000 1.043 411 V CA 1.766 64.113 62.300 0.079 0.000 1.014 411 V CB -0.576 31.162 31.823 -0.142 0.000 0.645 411 V HN 0.265 nan 8.190 nan 0.000 0.447 412 I N 0.422 121.071 120.570 0.132 0.000 2.163 412 I HA -0.274 3.893 4.170 -0.006 0.000 0.243 412 I C 2.302 178.641 176.117 0.369 0.000 1.085 412 I CA 1.864 63.307 61.300 0.238 0.000 1.347 412 I CB -0.626 37.500 38.000 0.209 0.000 1.044 412 I HN 0.303 nan 8.210 nan 0.000 0.408 413 D N 1.005 121.583 120.400 0.296 0.000 2.149 413 D HA -0.155 4.481 4.640 -0.006 0.000 0.198 413 D C 2.239 178.808 176.300 0.448 0.000 0.990 413 D CA 1.583 55.803 54.000 0.367 0.000 0.839 413 D CB -0.202 40.746 40.800 0.246 0.000 0.948 413 D HN 0.375 nan 8.370 nan 0.000 0.460 414 A N 0.285 123.338 122.820 0.387 0.000 1.873 414 A HA -0.130 4.187 4.320 -0.006 0.000 0.215 414 A C 2.478 180.249 177.584 0.312 0.000 1.186 414 A CA 1.377 53.635 52.037 0.368 0.000 0.616 414 A CB -0.733 18.486 19.000 0.366 0.000 0.823 414 A HN 0.146 nan 8.150 nan 0.000 0.442 415 V N -1.592 118.478 119.914 0.261 0.000 2.261 415 V HA -0.292 3.824 4.120 -0.006 0.000 0.246 415 V C 2.357 178.501 176.094 0.084 0.000 1.047 415 V CA 2.026 64.408 62.300 0.136 0.000 1.015 415 V CB -1.246 30.615 31.823 0.062 0.000 0.642 415 V HN 0.622 nan 8.190 nan 0.000 0.446 416 Y N 0.770 121.143 120.300 0.122 0.000 2.207 416 Y HA -0.216 4.330 4.550 -0.006 0.000 0.287 416 Y C 2.571 178.490 175.900 0.032 0.000 1.156 416 Y CA 1.616 59.733 58.100 0.028 0.000 1.182 416 Y CB -0.753 37.776 38.460 0.115 0.000 0.979 416 Y HN 0.185 nan 8.280 nan 0.000 0.521 417 A N -0.281 122.824 122.820 0.475 0.000 1.873 417 A HA -0.332 3.985 4.320 -0.006 0.000 0.218 417 A C 2.239 180.011 177.584 0.312 0.000 1.193 417 A CA 2.348 54.699 52.037 0.522 0.000 0.629 417 A CB -0.875 18.510 19.000 0.641 0.000 0.826 417 A HN 0.489 nan 8.150 nan 0.000 0.447 418 M N -0.385 119.346 119.600 0.218 0.000 2.132 418 M HA -0.004 4.473 4.480 -0.006 0.000 0.263 418 M C 2.204 178.530 176.300 0.043 0.000 1.065 418 M CA 1.673 57.046 55.300 0.122 0.000 1.122 418 M CB -0.395 32.254 32.600 0.082 0.000 1.365 418 M HN 0.411 nan 8.290 nan 0.000 0.411 419 A N -0.836 121.952 122.820 -0.052 0.000 1.877 419 A HA -0.209 4.108 4.320 -0.006 0.000 0.216 419 A C 2.091 179.593 177.584 -0.136 0.000 1.186 419 A CA 1.836 53.769 52.037 -0.174 0.000 0.620 419 A CB -1.243 17.519 19.000 -0.396 0.000 0.822 419 A HN 0.643 nan 8.150 nan 0.000 0.443 420 H N -0.439 118.562 119.070 -0.116 0.000 2.321 420 H HA -0.080 4.473 4.556 -0.004 0.000 0.300 420 H C 2.617 177.989 175.328 0.072 0.000 1.087 420 H CA 1.574 57.581 56.048 -0.068 0.000 1.319 420 H CB -0.493 29.118 29.762 -0.251 0.000 1.379 420 H HN 0.521 nan 8.280 nan 0.000 0.501 421 A N 0.995 123.942 122.820 0.211 0.000 1.908 421 A HA -0.143 4.174 4.320 -0.006 0.000 0.218 421 A C 2.704 180.300 177.584 0.020 0.000 1.181 421 A CA 1.311 53.457 52.037 0.181 0.000 0.627 421 A CB -0.895 18.231 19.000 0.210 0.000 0.818 421 A HN 0.285 nan 8.150 nan 0.000 0.445 422 L N -1.933 119.297 121.223 0.011 0.000 2.156 422 L HA -0.128 4.209 4.340 -0.006 0.000 0.208 422 L C 2.548 179.376 176.870 -0.070 0.000 1.095 422 L CA 1.453 56.264 54.840 -0.048 0.000 0.770 422 L CB -0.484 41.557 42.059 -0.030 0.000 0.914 422 L HN 0.636 nan 8.230 nan 0.000 0.439 423 H N -1.232 117.771 119.070 -0.110 0.000 2.326 423 H HA -0.216 4.336 4.556 -0.007 0.000 0.301 423 H C 2.441 177.701 175.328 -0.114 0.000 1.081 423 H CA 1.897 57.878 56.048 -0.112 0.000 1.334 423 H CB 0.033 29.725 29.762 -0.117 0.000 1.385 423 H HN 0.209 nan 8.280 nan 0.000 0.504 424 H N 0.032 118.984 119.070 -0.196 0.000 2.353 424 H HA -0.146 4.407 4.556 -0.005 0.000 0.300 424 H C 2.378 177.359 175.328 -0.578 0.000 1.090 424 H CA 1.809 57.682 56.048 -0.292 0.000 1.327 424 H CB -0.355 29.321 29.762 -0.144 0.000 1.383 424 H HN 0.479 nan 8.280 nan 0.000 0.508 425 M N 0.008 119.185 119.600 -0.705 0.000 2.117 425 M HA -0.200 4.277 4.480 -0.006 0.000 0.262 425 M C 2.102 178.245 176.300 -0.262 0.000 1.065 425 M CA 2.022 56.894 55.300 -0.715 0.000 1.114 425 M CB -0.062 32.210 32.600 -0.546 0.000 1.361 425 M HN 0.111 nan 8.290 nan 0.000 0.408 426 N N 0.355 118.916 118.700 -0.233 0.000 2.244 426 N HA -0.137 4.600 4.740 -0.006 0.000 0.183 426 N C 1.790 177.195 175.510 -0.175 0.000 1.016 426 N CA 2.290 55.237 53.050 -0.172 0.000 0.866 426 N CB -0.126 38.258 38.487 -0.171 0.000 0.980 426 N HN 0.395 nan 8.380 nan 0.000 0.430 427 K N 0.135 120.389 120.400 -0.244 0.000 2.103 427 K HA -0.010 4.306 4.320 -0.006 0.000 0.204 427 K C 1.644 178.189 176.600 -0.093 0.000 1.052 427 K CA 1.755 57.917 56.287 -0.209 0.000 0.945 427 K CB -0.731 31.581 32.500 -0.313 0.000 0.722 427 K HN 0.288 nan 8.250 nan 0.000 0.443 428 D N -0.684 119.696 120.400 -0.034 0.000 2.289 428 D HA 0.137 4.773 4.640 -0.006 0.000 0.207 428 D C 1.767 178.095 176.300 0.046 0.000 0.966 428 D CA 1.345 55.382 54.000 0.062 0.000 0.868 428 D CB 0.536 41.465 40.800 0.214 0.000 0.943 428 D HN 0.325 nan 8.370 nan 0.000 0.514 429 L N -1.153 120.076 121.223 0.010 0.000 2.717 429 L HA 0.387 4.723 4.340 -0.006 0.000 0.239 429 L C 1.022 177.889 176.870 -0.006 0.000 1.086 429 L CA 0.077 54.926 54.840 0.015 0.000 0.897 429 L CB -0.427 41.649 42.059 0.028 0.000 1.214 429 L HN 0.037 nan 8.230 nan 0.000 0.508 430 c N -0.039 118.544 118.600 -0.029 0.000 2.493 430 c HA 0.877 5.444 4.570 -0.006 0.000 0.326 430 c C 1.177 175.246 174.090 -0.035 0.000 1.200 430 c CA -0.797 55.514 56.329 -0.031 0.000 1.739 430 c CB 1.129 43.615 42.510 -0.040 0.000 2.300 430 c HN 0.773 nan 8.230 nan 0.000 0.500 437 c N 3.265 121.856 118.600 -0.015 0.000 2.520 437 c HA 0.623 5.189 4.570 -0.006 0.000 0.376 437 c C -0.379 173.709 174.090 -0.003 0.000 1.268 437 c CA -1.268 55.056 56.329 -0.009 0.000 2.414 437 c CB 1.167 43.671 42.510 -0.010 0.000 2.521 437 c HN 0.634 nan 8.230 nan 0.000 0.618 438 P HA 0.037 nan 4.420 nan 0.000 0.219 438 P C 1.775 179.081 177.300 0.010 0.000 1.146 438 P CA 2.681 65.784 63.100 0.005 0.000 0.808 438 P CB -0.164 31.539 31.700 0.005 0.000 0.779 439 E N -0.115 120.091 120.200 0.010 0.000 2.085 439 E HA -0.227 4.119 4.350 -0.006 0.000 0.194 439 E C 1.917 178.530 176.600 0.022 0.000 0.994 439 E CA 1.766 58.176 56.400 0.017 0.000 0.801 439 E CB -1.377 28.332 29.700 0.015 0.000 0.743 439 E HN 0.237 nan 8.360 nan 0.000 0.453 440 M N -0.381 119.227 119.600 0.015 0.000 2.156 440 M HA -0.074 4.403 4.480 -0.006 0.000 0.264 440 M C 2.685 178.997 176.300 0.021 0.000 1.067 440 M CA 2.033 57.342 55.300 0.015 0.000 1.131 440 M CB -0.162 32.435 32.600 -0.005 0.000 1.368 440 M HN 0.503 nan 8.290 nan 0.000 0.416 441 E N 0.009 120.218 120.200 0.014 0.000 2.209 441 E HA -0.215 4.132 4.350 -0.006 0.000 0.196 441 E C 1.563 178.176 176.600 0.022 0.000 0.993 441 E CA 1.861 58.270 56.400 0.015 0.000 0.819 441 E CB -1.341 28.365 29.700 0.010 0.000 0.745 441 E HN 0.828 nan 8.360 nan 0.000 0.477 442 Q N -1.181 118.635 119.800 0.027 0.000 2.189 442 Q HA 0.764 5.101 4.340 -0.006 0.000 0.221 442 Q C 2.075 178.099 176.000 0.041 0.000 0.848 442 Q CA 0.899 56.720 55.803 0.030 0.000 1.007 442 Q CB -0.211 28.542 28.738 0.026 0.000 1.116 442 Q HN 0.826 nan 8.270 nan 0.000 0.481 443 A N 0.180 123.030 122.820 0.050 0.000 1.874 443 A HA 0.552 4.869 4.320 -0.006 0.000 0.214 443 A C 1.689 179.317 177.584 0.072 0.000 1.189 443 A CA 1.254 53.332 52.037 0.069 0.000 0.615 443 A CB -0.470 18.585 19.000 0.093 0.000 0.830 443 A HN 1.994 nan 8.150 nan 0.000 0.443 444 G N -2.891 105.950 108.800 0.069 0.000 2.722 444 G HA2 0.205 4.162 3.960 -0.006 0.000 0.686 444 G HA3 0.205 4.162 3.960 -0.006 0.000 0.686 444 G C 0.960 175.919 174.900 0.099 0.000 1.282 444 G CA -0.050 45.092 45.100 0.069 0.000 0.817 444 G HN 1.300 nan 8.290 nan 0.000 0.605 445 G N 0.408 109.262 108.800 0.091 0.000 2.545 445 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.222 445 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.222 445 G C 1.604 176.682 174.900 0.297 0.000 1.126 445 G CA 1.808 46.996 45.100 0.147 0.000 0.754 445 G HN 0.938 nan 8.290 nan 0.000 0.583 446 K N 0.135 120.727 120.400 0.321 0.000 2.148 446 K HA -0.016 4.300 4.320 -0.006 0.000 0.204 446 K C 2.501 179.172 176.600 0.118 0.000 1.050 446 K CA 1.064 57.528 56.287 0.295 0.000 0.942 446 K CB -0.060 32.594 32.500 0.256 0.000 0.724 446 K HN 0.261 nan 8.250 nan 0.000 0.446 447 K N 0.069 120.534 120.400 0.108 0.000 2.116 447 K HA -0.086 4.230 4.320 -0.006 0.000 0.203 447 K C 1.922 178.593 176.600 0.118 0.000 1.052 447 K CA 0.574 56.899 56.287 0.063 0.000 0.952 447 K CB -0.019 32.535 32.500 0.089 0.000 0.729 447 K HN 0.038 nan 8.250 nan 0.000 0.446 448 L N 1.346 122.679 121.223 0.183 0.000 2.141 448 L HA -0.089 4.247 4.340 -0.006 0.000 0.209 448 L C 1.981 178.955 176.870 0.173 0.000 1.094 448 L CA 1.101 56.076 54.840 0.225 0.000 0.763 448 L CB -0.293 41.865 42.059 0.164 0.000 0.908 448 L HN 0.055 nan 8.230 nan 0.000 0.437 449 L N 0.159 121.455 121.223 0.121 0.000 2.046 449 L HA -0.168 4.169 4.340 -0.006 0.000 0.208 449 L C 2.785 179.648 176.870 -0.012 0.000 1.077 449 L CA 2.565 57.429 54.840 0.041 0.000 0.747 449 L CB -1.047 41.001 42.059 -0.019 0.000 0.896 449 L HN 0.289 nan 8.230 nan 0.000 0.432 450 K N -0.916 119.452 120.400 -0.053 0.000 1.991 450 K HA -0.259 4.058 4.320 -0.006 0.000 0.212 450 K C 2.020 178.558 176.600 -0.104 0.000 1.049 450 K CA 2.374 58.578 56.287 -0.137 0.000 0.932 450 K CB -1.965 30.376 32.500 -0.266 0.000 0.717 450 K HN 0.591 nan 8.250 nan 0.000 0.441 451 Y N 0.169 120.459 120.300 -0.016 0.000 2.256 451 Y HA -0.081 4.466 4.550 -0.004 0.000 0.288 451 Y C 2.355 178.298 175.900 0.071 0.000 1.155 451 Y CA 1.177 59.269 58.100 -0.014 0.000 1.203 451 Y CB -0.336 38.124 38.460 0.001 0.000 0.980 451 Y HN 0.155 nan 8.280 nan 0.000 0.530 452 I N -0.427 120.272 120.570 0.214 0.000 2.193 452 I HA -0.253 3.914 4.170 -0.006 0.000 0.240 452 I C 2.232 178.507 176.117 0.263 0.000 1.084 452 I CA 1.076 62.502 61.300 0.209 0.000 1.365 452 I CB -0.266 37.775 38.000 0.068 0.000 1.064 452 I HN 0.075 nan 8.210 nan 0.000 0.410 453 R N 0.813 121.385 120.500 0.120 0.000 2.241 453 R HA -0.103 4.233 4.340 -0.006 0.000 0.224 453 R C 1.654 178.097 176.300 0.237 0.000 1.101 453 R CA 1.396 57.600 56.100 0.173 0.000 0.995 453 R CB -1.379 28.934 30.300 0.022 0.000 0.870 453 R HN 0.567 nan 8.270 nan 0.000 0.463 454 N N 0.907 119.712 118.700 0.176 0.000 2.322 454 N HA 0.073 4.810 4.740 -0.006 0.000 0.194 454 N C 0.838 176.457 175.510 0.181 0.000 1.126 454 N CA 0.499 53.628 53.050 0.133 0.000 0.845 454 N CB -0.013 38.501 38.487 0.044 0.000 0.976 454 N HN 0.103 nan 8.380 nan 0.000 0.475 455 V N -1.831 118.245 119.914 0.270 0.000 2.740 455 V HA 0.422 4.538 4.120 -0.006 0.000 0.303 455 V C -0.145 176.035 176.094 0.143 0.000 1.054 455 V CA -0.506 61.964 62.300 0.284 0.000 1.106 455 V CB 1.159 33.257 31.823 0.458 0.000 0.957 455 V HN 0.417 nan 8.190 nan 0.000 0.486 456 N N 4.302 123.085 118.700 0.139 0.000 2.747 456 N HA 0.429 5.165 4.740 -0.006 0.000 0.262 456 N C -1.321 174.209 175.510 0.035 0.000 1.261 456 N CA -0.364 52.682 53.050 -0.008 0.000 0.809 456 N CB 1.425 39.909 38.487 -0.005 0.000 1.450 456 N HN 0.890 nan 8.380 nan 0.000 0.560 457 F N 0.135 119.975 119.950 -0.183 0.000 2.645 457 F HA 0.586 5.110 4.527 -0.004 0.000 0.310 457 F C -0.664 175.045 175.800 -0.152 0.000 1.102 457 F CA -1.107 56.762 58.000 -0.218 0.000 0.952 457 F CB 0.757 39.461 39.000 -0.493 0.000 1.326 457 F HN -0.084 nan 8.300 nan 0.000 0.456 458 N N 1.388 120.067 118.700 -0.035 0.000 2.470 458 N HA 0.341 5.078 4.740 -0.006 0.000 0.268 458 N C 0.232 175.703 175.510 -0.064 0.000 1.136 458 N CA 0.263 53.253 53.050 -0.100 0.000 0.961 458 N CB 1.575 40.042 38.487 -0.034 0.000 1.067 458 N HN 1.037 nan 8.380 nan 0.000 0.468 459 G N 0.267 108.949 108.800 -0.197 0.000 2.588 459 G HA2 0.081 4.038 3.960 -0.006 0.000 0.278 459 G HA3 0.081 4.038 3.960 -0.006 0.000 0.278 459 G C 1.055 175.898 174.900 -0.095 0.000 1.307 459 G CA -0.215 44.807 45.100 -0.131 0.000 1.016 459 G HN 0.513 nan 8.290 nan 0.000 0.503 460 S N -1.075 114.569 115.700 -0.094 0.000 2.419 460 S HA -0.023 4.443 4.470 -0.006 0.000 0.233 460 S C 2.245 176.805 174.600 -0.068 0.000 1.016 460 S CA 1.406 59.557 58.200 -0.082 0.000 0.974 460 S CB -0.217 62.962 63.200 -0.035 0.000 0.786 460 S HN 0.947 nan 8.310 nan 0.000 0.492 461 A N 0.687 123.448 122.820 -0.099 0.000 2.123 461 A HA 0.568 4.885 4.320 -0.006 0.000 0.214 461 A C 1.914 179.459 177.584 -0.065 0.000 1.152 461 A CA 0.945 52.928 52.037 -0.091 0.000 0.728 461 A CB -0.832 18.088 19.000 -0.135 0.000 0.814 461 A HN 1.372 nan 8.150 nan 0.000 0.464 462 G N -2.466 106.292 108.800 -0.071 0.000 2.424 462 G HA2 0.069 4.026 3.960 -0.006 0.000 0.207 462 G HA3 0.069 4.026 3.960 -0.006 0.000 0.207 462 G C 0.855 175.710 174.900 -0.076 0.000 1.061 462 G CA 0.346 45.411 45.100 -0.059 0.000 0.657 462 G HN 1.436 nan 8.290 nan 0.000 0.508 463 T N 3.171 117.675 114.554 -0.083 0.000 2.946 463 T HA 0.541 4.888 4.350 -0.006 0.000 0.311 463 T C -1.588 173.019 174.700 -0.156 0.000 1.063 463 T CA 0.303 62.345 62.100 -0.096 0.000 1.139 463 T CB -0.300 68.526 68.868 -0.070 0.000 0.994 463 T HN 0.325 nan 8.240 nan 0.000 0.547 464 P HA 0.373 nan 4.420 nan 0.000 0.272 464 P C -0.846 176.233 177.300 -0.368 0.000 1.223 464 P CA -0.529 62.409 63.100 -0.271 0.000 0.784 464 P CB 0.696 32.276 31.700 -0.200 0.000 0.923 465 V N 1.910 121.441 119.914 -0.638 0.000 2.334 465 V HA 0.729 4.846 4.120 -0.006 0.000 0.281 465 V C 0.694 176.402 176.094 -0.643 0.000 1.016 465 V CA 0.108 61.965 62.300 -0.738 0.000 0.832 465 V CB 0.378 31.492 31.823 -1.182 0.000 0.999 465 V HN 0.663 nan 8.190 nan 0.000 0.439 466 M N 4.567 123.847 119.600 -0.533 0.000 2.618 466 M HA 0.941 5.418 4.480 -0.006 0.000 0.281 466 M C -1.726 174.247 176.300 -0.545 0.000 1.267 466 M CA -0.608 54.432 55.300 -0.434 0.000 0.845 466 M CB 1.948 34.426 32.600 -0.204 0.000 1.732 466 M HN 0.448 nan 8.290 nan 0.000 0.461 467 F N 1.864 121.827 119.950 0.022 0.000 2.532 467 F HA 0.617 5.140 4.527 -0.006 0.000 0.321 467 F C 0.861 176.685 175.800 0.041 0.000 1.089 467 F CA -0.926 57.097 58.000 0.037 0.000 0.926 467 F CB 1.779 40.798 39.000 0.033 0.000 1.168 467 F HN 0.998 nan 8.300 nan 0.000 0.459 468 N N 1.175 120.028 118.700 0.255 0.000 2.332 468 N HA 0.253 4.990 4.740 -0.006 0.000 0.285 468 N C 1.044 176.642 175.510 0.146 0.000 1.292 468 N CA 0.161 53.315 53.050 0.175 0.000 0.947 468 N CB -0.154 38.454 38.487 0.202 0.000 1.084 468 N HN 0.565 nan 8.380 nan 0.000 0.529 469 K N -0.879 119.586 120.400 0.109 0.000 2.097 469 K HA -0.073 4.244 4.320 -0.006 0.000 0.206 469 K C 1.541 178.175 176.600 0.057 0.000 1.049 469 K CA 1.819 58.147 56.287 0.070 0.000 0.933 469 K CB -1.261 31.272 32.500 0.056 0.000 0.717 469 K HN 0.666 nan 8.250 nan 0.000 0.442 470 N N -0.878 117.872 118.700 0.083 0.000 2.461 470 N HA 0.162 4.898 4.740 -0.006 0.000 0.188 470 N C 1.115 176.658 175.510 0.056 0.000 1.134 470 N CA 0.875 53.964 53.050 0.065 0.000 0.878 470 N CB 0.762 39.298 38.487 0.081 0.000 0.972 470 N HN 0.678 nan 8.380 nan 0.000 0.456 471 G N -0.021 108.821 108.800 0.070 0.000 2.141 471 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.242 471 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.242 471 G C -0.698 174.281 174.900 0.132 0.000 0.982 471 G CA -0.207 44.895 45.100 0.004 0.000 0.662 471 G HN 0.251 nan 8.290 nan 0.000 0.527 472 D N 0.582 121.118 120.400 0.228 0.000 2.253 472 D HA 0.607 5.244 4.640 -0.006 0.000 0.249 472 D C 0.770 177.278 176.300 0.346 0.000 1.049 472 D CA 0.577 54.736 54.000 0.265 0.000 0.929 472 D CB 1.486 42.402 40.800 0.194 0.000 1.176 472 D HN 0.588 nan 8.370 nan 0.000 0.437 473 A N 2.429 125.419 122.820 0.284 0.000 2.401 473 A HA 0.449 4.766 4.320 -0.006 0.000 0.259 473 A C -2.248 175.496 177.584 0.266 0.000 1.103 473 A CA -0.983 51.156 52.037 0.169 0.000 0.789 473 A CB -0.052 18.996 19.000 0.080 0.000 1.035 473 A HN 0.275 nan 8.150 nan 0.000 0.491 474 P HA 0.240 nan 4.420 nan 0.000 0.271 474 P C 0.409 177.772 177.300 0.105 0.000 1.218 474 P CA 0.139 63.307 63.100 0.112 0.000 0.780 474 P CB 0.621 32.291 31.700 -0.050 0.000 0.901 475 G N 2.903 111.778 108.800 0.125 0.000 2.354 475 G HA2 0.199 4.155 3.960 -0.006 0.000 0.266 475 G HA3 0.199 4.155 3.960 -0.006 0.000 0.266 475 G C -0.250 174.516 174.900 -0.223 0.000 1.242 475 G CA -0.445 44.648 45.100 -0.011 0.000 0.923 475 G HN 0.363 nan 8.290 nan 0.000 0.476 476 R N 2.654 122.807 120.500 -0.578 0.000 2.407 476 R HA 0.261 4.597 4.340 -0.006 0.000 0.298 476 R C -1.369 174.726 176.300 -0.343 0.000 1.166 476 R CA -0.424 55.502 56.100 -0.289 0.000 1.006 476 R CB 1.353 31.583 30.300 -0.117 0.000 1.145 476 R HN 0.657 nan 8.270 nan 0.000 0.538 477 Y N 0.294 120.743 120.300 0.249 0.000 2.446 477 Y HA 0.334 4.881 4.550 -0.005 0.000 0.345 477 Y C 0.365 176.342 175.900 0.128 0.000 0.984 477 Y CA -1.160 57.051 58.100 0.186 0.000 1.058 477 Y CB 1.929 40.486 38.460 0.162 0.000 1.220 477 Y HN 0.273 nan 8.280 nan 0.000 0.455 478 D N 2.533 123.075 120.400 0.237 0.000 2.229 478 D HA 0.498 5.134 4.640 -0.006 0.000 0.249 478 D C -0.673 175.541 176.300 -0.144 0.000 1.027 478 D CA -0.147 53.844 54.000 -0.015 0.000 0.923 478 D CB 2.145 42.914 40.800 -0.052 0.000 1.174 478 D HN 0.406 nan 8.370 nan 0.000 0.443 479 I N 1.518 121.853 120.570 -0.390 0.000 2.406 479 I HA 0.356 4.522 4.170 -0.006 0.000 0.290 479 I C -0.700 175.125 176.117 -0.486 0.000 0.999 479 I CA -0.673 60.474 61.300 -0.256 0.000 1.124 479 I CB 0.951 38.925 38.000 -0.042 0.000 1.289 479 I HN 0.075 nan 8.210 nan 0.000 0.441 480 F N 3.729 123.755 119.950 0.127 0.000 2.563 480 F HA 0.592 5.115 4.527 -0.006 0.000 0.316 480 F C -0.016 175.977 175.800 0.321 0.000 1.076 480 F CA -0.644 57.482 58.000 0.210 0.000 0.921 480 F CB 1.817 40.937 39.000 0.199 0.000 1.209 480 F HN 0.371 nan 8.300 nan 0.000 0.462 481 Q N 1.114 121.203 119.800 0.481 0.000 2.372 481 Q HA 0.266 4.602 4.340 -0.006 0.000 0.273 481 Q C -1.545 174.509 176.000 0.090 0.000 1.078 481 Q CA -0.951 55.032 55.803 0.301 0.000 0.806 481 Q CB 1.972 30.806 28.738 0.159 0.000 1.332 481 Q HN 0.792 nan 8.270 nan 0.000 0.435 482 Y N 2.623 122.774 120.300 -0.249 0.000 2.758 482 Y HA 0.121 4.667 4.550 -0.006 0.000 0.351 482 Y C 0.262 176.056 175.900 -0.176 0.000 1.214 482 Y CA 0.652 58.470 58.100 -0.470 0.000 1.983 482 Y CB -0.414 37.727 38.460 -0.532 0.000 2.062 482 Y HN 0.700 nan 8.280 nan 0.000 0.416 490 P HA 0.999 nan 4.420 nan 0.000 0.302 490 P C 0.756 177.865 177.300 -0.317 0.000 1.307 490 P CA 0.422 63.409 63.100 -0.188 0.000 0.754 490 P CB 0.760 32.390 31.700 -0.116 0.000 1.298 491 G N -2.317 106.017 108.800 -0.777 0.000 2.362 491 G HA2 0.185 4.142 3.960 -0.006 0.000 0.288 491 G HA3 0.185 4.142 3.960 -0.006 0.000 0.288 491 G C -1.884 172.590 174.900 -0.709 0.000 1.305 491 G CA -1.024 43.640 45.100 -0.726 0.000 0.910 491 G HN 0.385 nan 8.290 nan 0.000 0.518 492 Y N 0.743 120.904 120.300 -0.231 0.000 2.335 492 Y HA 0.613 5.160 4.550 -0.005 0.000 0.331 492 Y C 1.194 177.132 175.900 0.064 0.000 1.094 492 Y CA 0.140 58.219 58.100 -0.035 0.000 1.253 492 Y CB 1.253 39.715 38.460 0.003 0.000 1.203 492 Y HN 0.534 nan 8.280 nan 0.000 0.508 493 R N 3.829 124.486 120.500 0.262 0.000 2.387 493 R HA 0.396 4.733 4.340 -0.006 0.000 0.314 493 R C -1.293 175.181 176.300 0.289 0.000 0.958 493 R CA -1.191 55.040 56.100 0.218 0.000 0.846 493 R CB 0.772 31.119 30.300 0.079 0.000 1.147 493 R HN 0.730 nan 8.270 nan 0.000 0.447 494 L N 7.299 128.667 121.223 0.241 0.000 2.638 494 L HA 0.079 4.415 4.340 -0.006 0.000 0.273 494 L C 0.527 177.361 176.870 -0.060 0.000 1.147 494 L CA 0.750 55.563 54.840 -0.045 0.000 0.941 494 L CB 0.256 42.300 42.059 -0.025 0.000 1.251 494 L HN 0.785 nan 8.230 nan 0.000 0.479 495 I N 2.241 122.752 120.570 -0.099 0.000 3.928 495 I HA 0.691 4.857 4.170 -0.006 0.000 0.335 495 I C 0.782 176.870 176.117 -0.048 0.000 1.325 495 I CA 0.272 61.550 61.300 -0.036 0.000 1.107 495 I CB -0.393 37.619 38.000 0.019 0.000 1.014 495 I HN 0.670 nan 8.210 nan 0.000 0.400 496 G N 1.421 110.162 108.800 -0.097 0.000 2.340 496 G HA2 0.271 4.228 3.960 -0.006 0.000 0.282 496 G HA3 0.271 4.228 3.960 -0.006 0.000 0.282 496 G C -1.819 173.039 174.900 -0.070 0.000 1.312 496 G CA -0.257 44.808 45.100 -0.058 0.000 0.942 496 G HN 0.600 nan 8.290 nan 0.000 0.495 497 Q N -2.027 117.775 119.800 0.005 0.000 2.590 497 Q HA 0.645 4.982 4.340 -0.006 0.000 0.295 497 Q C -2.033 174.071 176.000 0.172 0.000 0.973 497 Q CA -1.156 54.687 55.803 0.067 0.000 0.768 497 Q CB 2.500 31.250 28.738 0.021 0.000 1.479 497 Q HN 0.939 nan 8.270 nan 0.000 0.419 498 W N 1.262 122.591 121.300 0.047 0.000 2.619 498 W HA 0.618 5.274 4.660 -0.006 0.000 0.327 498 W C -1.511 175.007 176.519 -0.002 0.000 1.027 498 W CA -0.158 57.227 57.345 0.067 0.000 1.233 498 W CB 2.377 31.952 29.460 0.192 0.000 1.370 498 W HN 0.677 nan 8.180 nan 0.000 0.453 499 T N 4.189 118.456 114.554 -0.479 0.000 2.886 499 T HA 0.432 4.778 4.350 -0.006 0.000 0.292 499 T C 0.562 174.799 174.700 -0.771 0.000 1.012 499 T CA 0.656 62.493 62.100 -0.439 0.000 0.982 499 T CB 1.330 70.043 68.868 -0.258 0.000 1.018 499 T HN 0.769 nan 8.240 nan 0.000 0.451 500 D N 1.468 121.550 120.400 -0.530 0.000 4.400 500 D HA -0.324 4.312 4.640 -0.006 0.000 0.247 500 D C 0.778 176.702 176.300 -0.626 0.000 1.182 500 D CA 3.004 56.728 54.000 -0.459 0.000 2.203 500 D CB -1.649 38.968 40.800 -0.306 0.000 1.203 500 D HN 1.208 nan 8.370 nan 0.000 0.438 501 E N -2.532 117.189 120.200 -0.799 0.000 2.866 501 E HA 0.707 5.054 4.350 -0.006 0.000 0.149 501 E C 0.624 176.873 176.600 -0.585 0.000 0.884 501 E CA 1.150 57.206 56.400 -0.573 0.000 1.393 501 E CB -0.571 29.004 29.700 -0.208 0.000 0.986 501 E HN 2.567 nan 8.360 nan 0.000 0.440 502 L N -0.719 119.940 121.223 -0.940 0.000 2.354 502 L HA 1.063 5.400 4.340 -0.006 0.000 0.269 502 L C 0.150 176.582 176.870 -0.730 0.000 1.005 502 L CA -0.482 53.994 54.840 -0.606 0.000 0.819 502 L CB 0.924 42.753 42.059 -0.382 0.000 1.311 502 L HN 0.886 nan 8.230 nan 0.000 0.423 503 Q N 1.598 121.247 119.800 -0.252 0.000 2.401 503 Q HA 0.753 5.090 4.340 -0.006 0.000 0.260 503 Q C -0.430 175.569 176.000 -0.002 0.000 1.034 503 Q CA 0.067 55.871 55.803 0.001 0.000 0.737 503 Q CB 0.839 29.729 28.738 0.253 0.000 1.227 503 Q HN 2.636 nan 8.270 nan 0.000 0.488 504 L N 1.777 122.988 121.223 -0.020 0.000 2.422 504 L HA 0.602 4.938 4.340 -0.006 0.000 0.256 504 L C 0.142 177.017 176.870 0.010 0.000 1.202 504 L CA -0.725 54.103 54.840 -0.019 0.000 1.119 504 L CB -0.496 41.537 42.059 -0.044 0.000 1.383 504 L HN 0.719 nan 8.230 nan 0.000 0.411 505 N N 1.977 120.692 118.700 0.026 0.000 2.518 505 N HA 0.691 5.428 4.740 -0.006 0.000 0.283 505 N C -0.437 175.081 175.510 0.013 0.000 1.119 505 N CA -0.503 52.565 53.050 0.029 0.000 0.983 505 N CB 1.351 39.866 38.487 0.047 0.000 1.139 505 N HN 0.492 nan 8.380 nan 0.000 0.465 506 I N 0.869 121.444 120.570 0.009 0.000 2.707 506 I HA 0.249 4.416 4.170 -0.006 0.000 0.309 506 I C 1.251 177.374 176.117 0.009 0.000 1.001 506 I CA -0.659 60.643 61.300 0.004 0.000 1.129 506 I CB 0.829 38.828 38.000 -0.002 0.000 1.308 506 I HN 0.616 nan 8.210 nan 0.000 0.466 507 E N 1.309 121.513 120.200 0.007 0.000 2.304 507 E HA 0.329 4.676 4.350 -0.006 0.000 0.212 507 E C 0.519 177.124 176.600 0.008 0.000 1.185 507 E CA 0.444 56.849 56.400 0.008 0.000 1.326 507 E CB -1.073 28.630 29.700 0.005 0.000 1.283 507 E HN 0.799 nan 8.360 nan 0.000 0.440 508 D N 0.572 120.978 120.400 0.009 0.000 3.071 508 D HA 0.566 5.203 4.640 -0.006 0.000 0.259 508 D C 0.508 176.817 176.300 0.016 0.000 1.331 508 D CA -0.232 53.774 54.000 0.010 0.000 0.861 508 D CB -0.406 40.399 40.800 0.010 0.000 1.059 508 D HN 0.460 nan 8.370 nan 0.000 0.486 509 M N 0.000 119.609 119.600 0.015 0.000 2.572 509 M HA 0.000 4.477 4.480 -0.006 0.000 0.227 509 M CA 0.000 55.311 55.300 0.019 0.000 0.988 509 M CB 0.000 32.614 32.600 0.023 0.000 1.302 509 M HN 0.000 nan 8.290 nan 0.000 0.411