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 3bn1_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPRISVAAPR LDGNERDYVL ECMDTTWISS VGRFIVEFEK AFADYCGVKH DATA SEQUENCE AIACNNGTTA LHLALVAMGI GPGDEVIVPS LTYIASANSV TYCGATPVLV DATA SEQUENCE DNDPRTFNLD AAKLEALITP RTKAIMPVHL YGQICDMDPI LEVARRHNLL DATA SEQUENCE VIEDAAEAVG ATYRGKKSGS LGDCATFSFF GNXIITTGEG GMITTNDDDL DATA SEQUENCE AAKMRLLRGQ GMDPNRRYWF PIVGFNYRMT NIQAAIGLAQ LERVDEHLAA DATA SEQUENCE RERVVGWYEQ KLARLGNRVT KPHVALTGRH VFWMYTVRLG EGLSTTRDQV DATA SEQUENCE IKDLDALGIE SRPVFHPMHI MPPYAHLATD DLKIAEACGV DGLNLPTHAG DATA SEQUENCE LTEADIDRVI AALDQVLV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.864 176.870 -0.010 0.000 1.165 4 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 4 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 5 P HA 0.226 nan 4.420 nan 0.000 0.271 5 P C -0.270 177.031 177.300 0.001 0.000 1.220 5 P CA -0.192 62.906 63.100 -0.003 0.000 0.768 5 P CB 0.847 32.545 31.700 -0.004 0.000 0.848 6 R N 1.979 122.483 120.500 0.007 0.000 2.698 6 R HA 0.239 4.579 4.340 0.000 0.000 0.266 6 R C 0.228 176.543 176.300 0.026 0.000 1.026 6 R CA 0.029 56.137 56.100 0.013 0.000 1.102 6 R CB 0.247 30.555 30.300 0.014 0.000 0.978 6 R HN 0.541 nan 8.270 nan 0.000 0.436 7 I N 1.485 122.074 120.570 0.032 0.000 2.389 7 I HA 0.124 4.295 4.170 0.000 0.000 0.288 7 I C -0.124 176.041 176.117 0.080 0.000 0.999 7 I CA -0.239 61.096 61.300 0.059 0.000 1.129 7 I CB 1.996 40.015 38.000 0.032 0.000 1.288 7 I HN 0.447 nan 8.210 nan 0.000 0.444 8 S N 4.288 120.067 115.700 0.133 0.000 2.554 8 S HA 0.179 4.650 4.470 0.000 0.000 0.278 8 S C 1.053 175.764 174.600 0.184 0.000 1.242 8 S CA -0.629 57.634 58.200 0.106 0.000 1.051 8 S CB 2.254 65.465 63.200 0.017 0.000 0.986 8 S HN 0.464 nan 8.310 nan 0.000 0.502 9 V N 1.824 121.799 119.914 0.102 0.000 2.407 9 V HA -0.035 4.085 4.120 0.000 0.000 0.248 9 V C 0.921 177.115 176.094 0.167 0.000 1.055 9 V CA 2.164 64.516 62.300 0.085 0.000 1.049 9 V CB -0.405 31.410 31.823 -0.014 0.000 0.662 9 V HN 0.941 nan 8.190 nan 0.000 0.455 10 A N -2.131 120.757 122.820 0.113 0.000 2.564 10 A HA 0.952 5.272 4.320 0.000 0.000 0.288 10 A C -0.849 176.549 177.584 -0.309 0.000 1.164 10 A CA 0.007 52.072 52.037 0.046 0.000 0.712 10 A CB 1.896 20.936 19.000 0.066 0.000 1.303 10 A HN 1.187 nan 8.150 nan 0.000 0.418 11 A N 0.142 122.768 122.820 -0.323 0.000 2.592 11 A HA 0.675 4.995 4.320 0.000 0.000 0.300 11 A C -3.381 174.112 177.584 -0.152 0.000 0.994 11 A CA -0.675 51.158 52.037 -0.340 0.000 0.707 11 A CB 0.409 19.058 19.000 -0.586 0.000 1.273 11 A HN 0.778 nan 8.150 nan 0.000 0.413 12 P HA 0.623 nan 4.420 nan 0.000 0.286 12 P C -0.896 176.392 177.300 -0.021 0.000 1.261 12 P CA -0.393 62.674 63.100 -0.055 0.000 0.821 12 P CB 1.315 32.967 31.700 -0.081 0.000 1.013 13 R N 2.860 123.373 120.500 0.022 0.000 2.422 13 R HA 0.410 4.750 4.340 0.000 0.000 0.307 13 R C -0.769 175.587 176.300 0.093 0.000 1.004 13 R CA -0.507 55.644 56.100 0.084 0.000 0.882 13 R CB 0.275 30.684 30.300 0.183 0.000 1.164 13 R HN 0.436 nan 8.270 nan 0.000 0.489 14 L N 5.696 126.938 121.223 0.031 0.000 2.475 14 L HA 0.278 4.619 4.340 0.000 0.000 0.253 14 L C -0.127 176.743 176.870 0.001 0.000 1.137 14 L CA -0.424 54.416 54.840 0.001 0.000 1.058 14 L CB 0.666 42.700 42.059 -0.043 0.000 1.382 14 L HN 0.667 nan 8.230 nan 0.000 0.416 15 D N -0.245 120.173 120.400 0.030 0.000 2.643 15 D HA 0.236 4.876 4.640 0.000 0.000 0.244 15 D C 0.651 176.918 176.300 -0.055 0.000 1.257 15 D CA -0.224 53.767 54.000 -0.015 0.000 0.831 15 D CB 0.969 41.764 40.800 -0.009 0.000 1.043 15 D HN 0.362 nan 8.370 nan 0.000 0.488 16 G N 0.020 108.774 108.800 -0.078 0.000 3.356 16 G HA2 0.095 4.055 3.960 0.000 0.000 0.178 16 G HA3 0.095 4.055 3.960 0.000 0.000 0.178 16 G C 0.460 175.236 174.900 -0.207 0.000 1.130 16 G CA -0.564 44.460 45.100 -0.127 0.000 0.800 16 G HN 0.048 nan 8.290 nan 0.000 0.669 17 N N 0.532 119.020 118.700 -0.352 0.000 2.370 17 N HA 0.073 4.813 4.740 0.000 0.000 0.198 17 N C 1.516 176.635 175.510 -0.652 0.000 1.156 17 N CA 0.180 52.864 53.050 -0.610 0.000 0.839 17 N CB 0.725 38.498 38.487 -1.190 0.000 0.989 17 N HN 0.443 nan 8.380 nan 0.000 0.468 18 E N 1.138 121.110 120.200 -0.380 0.000 2.048 18 E HA -0.189 4.161 4.350 0.000 0.000 0.202 18 E C 1.922 178.405 176.600 -0.194 0.000 1.021 18 E CA 1.239 57.482 56.400 -0.261 0.000 0.825 18 E CB -0.060 29.537 29.700 -0.173 0.000 0.756 18 E HN 0.242 nan 8.360 nan 0.000 0.454 19 R N 0.414 120.823 120.500 -0.152 0.000 2.091 19 R HA -0.190 4.150 4.340 0.000 0.000 0.238 19 R C 1.473 177.734 176.300 -0.065 0.000 1.136 19 R CA 1.847 57.892 56.100 -0.092 0.000 0.959 19 R CB -0.122 30.135 30.300 -0.071 0.000 0.856 19 R HN 0.205 nan 8.270 nan 0.000 0.437 20 D N -0.784 119.562 120.400 -0.091 0.000 2.123 20 D HA -0.149 4.491 4.640 0.000 0.000 0.200 20 D C 1.771 178.146 176.300 0.124 0.000 0.976 20 D CA 1.091 55.091 54.000 0.000 0.000 0.831 20 D CB -0.274 40.520 40.800 -0.010 0.000 0.974 20 D HN 0.251 nan 8.370 nan 0.000 0.469 21 Y N 0.908 121.151 120.300 -0.095 0.000 2.242 21 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 21 Y C 2.573 178.309 175.900 -0.274 0.000 1.137 21 Y CA -0.204 57.771 58.100 -0.209 0.000 1.181 21 Y CB -1.040 37.117 38.460 -0.505 0.000 0.989 21 Y HN -0.158 nan 8.280 nan 0.000 0.527 22 V N -0.035 119.843 119.914 -0.061 0.000 2.407 22 V HA -0.282 3.838 4.120 0.000 0.000 0.248 22 V C 2.482 178.585 176.094 0.015 0.000 1.055 22 V CA 1.358 63.618 62.300 -0.068 0.000 1.049 22 V CB -0.757 31.026 31.823 -0.067 0.000 0.662 22 V HN 0.355 nan 8.190 nan 0.000 0.455 23 L N -0.154 121.093 121.223 0.040 0.000 2.083 23 L HA -0.223 4.117 4.340 0.000 0.000 0.209 23 L C 2.621 179.554 176.870 0.105 0.000 1.083 23 L CA 2.097 56.975 54.840 0.063 0.000 0.752 23 L CB -0.347 41.745 42.059 0.054 0.000 0.899 23 L HN 0.498 nan 8.230 nan 0.000 0.433 24 E N -0.535 119.757 120.200 0.154 0.000 2.051 24 E HA -0.256 4.094 4.350 0.000 0.000 0.192 24 E C 2.362 179.092 176.600 0.215 0.000 0.991 24 E CA 1.845 58.362 56.400 0.196 0.000 0.799 24 E CB -0.098 29.777 29.700 0.293 0.000 0.748 24 E HN 0.528 nan 8.360 nan 0.000 0.449 25 C N 0.816 120.261 119.300 0.242 0.000 2.376 25 C HA -0.211 4.249 4.460 0.000 0.000 0.275 25 C C 2.724 177.835 174.990 0.201 0.000 1.200 25 C CA 1.015 60.187 59.018 0.256 0.000 1.756 25 C CB -0.832 27.013 27.740 0.175 0.000 2.050 25 C HN 0.583 nan 8.230 nan 0.000 0.460 26 M N 0.749 120.427 119.600 0.131 0.000 2.065 26 M HA -0.110 4.370 4.480 0.000 0.000 0.259 26 M C 1.807 178.171 176.300 0.107 0.000 1.071 26 M CA 1.760 57.119 55.300 0.098 0.000 1.109 26 M CB -1.742 30.896 32.600 0.065 0.000 1.313 26 M HN 0.364 nan 8.290 nan 0.000 0.408 27 D N 0.055 120.520 120.400 0.109 0.000 2.123 27 D HA -0.126 4.514 4.640 0.000 0.000 0.196 27 D C 1.965 178.344 176.300 0.131 0.000 0.992 27 D CA 2.185 56.245 54.000 0.101 0.000 0.833 27 D CB -0.563 40.289 40.800 0.088 0.000 0.954 27 D HN 0.499 nan 8.370 nan 0.000 0.455 28 T N -2.388 112.278 114.554 0.186 0.000 3.085 28 T HA -0.082 4.269 4.350 0.000 0.000 0.263 28 T C 1.390 176.322 174.700 0.385 0.000 1.127 28 T CA 1.717 63.987 62.100 0.284 0.000 1.103 28 T CB -0.313 68.734 68.868 0.298 0.000 0.921 28 T HN 0.251 nan 8.240 nan 0.000 0.510 29 T N -2.339 112.357 114.554 0.237 0.000 6.386 29 T HA -0.192 4.158 4.350 0.000 0.000 0.278 29 T C -0.323 174.366 174.700 -0.019 0.000 2.163 29 T CA 0.932 63.086 62.100 0.091 0.000 3.541 29 T CB -2.816 66.055 68.868 0.005 0.000 1.383 29 T HN 0.660 nan 8.240 nan 0.000 1.186 30 W N 2.316 123.652 121.300 0.059 0.000 1.664 30 W HA 0.610 5.271 4.660 0.000 0.000 0.428 30 W C 1.647 178.216 176.519 0.082 0.000 0.726 30 W CA -0.661 56.726 57.345 0.069 0.000 1.774 30 W CB -0.480 29.023 29.460 0.072 0.000 1.801 30 W HN 0.635 nan 8.180 nan 0.000 0.243 31 I N -2.235 118.409 120.570 0.124 0.000 4.018 31 I HA 0.258 4.429 4.170 0.000 0.000 0.337 31 I C 1.144 177.311 176.117 0.084 0.000 1.327 31 I CA 0.030 61.392 61.300 0.104 0.000 1.100 31 I CB 0.159 38.195 38.000 0.060 0.000 1.025 31 I HN -0.027 nan 8.210 nan 0.000 0.396 32 S N 1.197 116.937 115.700 0.067 0.000 2.495 32 S HA 0.296 4.766 4.470 0.000 0.000 0.273 32 S C 1.073 175.741 174.600 0.114 0.000 1.156 32 S CA 0.125 58.361 58.200 0.061 0.000 1.032 32 S CB 0.792 63.995 63.200 0.006 0.000 1.160 32 S HN 0.515 nan 8.310 nan 0.000 0.489 33 S N 0.955 116.717 115.700 0.103 0.000 2.767 33 S HA 0.411 4.882 4.470 0.000 0.000 0.253 33 S C -0.245 174.443 174.600 0.147 0.000 1.082 33 S CA -0.477 57.800 58.200 0.128 0.000 1.148 33 S CB -1.132 62.136 63.200 0.114 0.000 0.808 33 S HN 0.862 nan 8.310 nan 0.000 0.466 34 V N -3.555 116.477 119.914 0.197 0.000 2.891 34 V HA 1.003 5.123 4.120 0.000 0.000 0.304 34 V C -0.233 176.119 176.094 0.431 0.000 1.171 34 V CA -0.056 62.403 62.300 0.266 0.000 0.943 34 V CB 1.200 33.186 31.823 0.271 0.000 1.037 34 V HN 0.715 nan 8.190 nan 0.000 0.427 35 G N 3.652 112.641 108.800 0.315 0.000 2.347 35 G HA2 0.365 4.326 3.960 0.000 0.000 0.303 35 G HA3 0.365 4.326 3.960 0.000 0.000 0.303 35 G C -0.154 174.756 174.900 0.016 0.000 1.481 35 G CA -0.089 45.136 45.100 0.208 0.000 0.914 35 G HN 1.435 nan 8.290 nan 0.000 0.638 36 R N -0.663 119.716 120.500 -0.202 0.000 2.105 36 R HA -0.010 4.330 4.340 0.000 0.000 0.239 36 R C 1.588 177.753 176.300 -0.225 0.000 1.135 36 R CA 2.359 58.280 56.100 -0.298 0.000 0.967 36 R CB -0.396 29.590 30.300 -0.522 0.000 0.861 36 R HN 0.366 nan 8.270 nan 0.000 0.442 37 F N 1.139 121.064 119.950 -0.042 0.000 2.234 37 F HA 0.036 4.563 4.527 0.000 0.000 0.299 37 F C 2.092 177.943 175.800 0.086 0.000 1.087 37 F CA 0.799 58.785 58.000 -0.023 0.000 1.340 37 F CB -0.215 38.755 39.000 -0.050 0.000 1.031 37 F HN -0.053 nan 8.300 nan 0.000 0.500 38 I N -0.320 120.409 120.570 0.265 0.000 2.179 38 I HA -0.263 3.907 4.170 0.000 0.000 0.242 38 I C 2.594 178.825 176.117 0.190 0.000 1.088 38 I CA 1.524 62.971 61.300 0.244 0.000 1.357 38 I CB -0.739 37.378 38.000 0.195 0.000 1.051 38 I HN 0.105 nan 8.210 nan 0.000 0.409 39 V N -0.110 119.874 119.914 0.116 0.000 2.358 39 V HA -0.211 3.909 4.120 0.000 0.000 0.246 39 V C 2.117 178.262 176.094 0.085 0.000 1.047 39 V CA 1.755 64.101 62.300 0.076 0.000 1.035 39 V CB -0.599 31.240 31.823 0.027 0.000 0.658 39 V HN 0.445 nan 8.190 nan 0.000 0.452 40 E N -0.214 120.037 120.200 0.084 0.000 2.072 40 E HA -0.153 4.197 4.350 0.000 0.000 0.191 40 E C 2.025 178.757 176.600 0.219 0.000 0.985 40 E CA 1.570 58.029 56.400 0.098 0.000 0.801 40 E CB -0.349 29.369 29.700 0.030 0.000 0.750 40 E HN 0.693 nan 8.360 nan 0.000 0.452 41 F N 2.491 122.492 119.950 0.084 0.000 2.171 41 F HA -0.123 4.404 4.527 0.000 0.000 0.300 41 F C 1.822 177.689 175.800 0.112 0.000 1.090 41 F CA 1.430 59.480 58.000 0.082 0.000 1.293 41 F CB -0.154 38.870 39.000 0.040 0.000 1.013 41 F HN -0.075 nan 8.300 nan 0.000 0.486 42 E N 0.139 120.348 120.200 0.015 0.000 2.072 42 E HA -0.238 4.113 4.350 0.000 0.000 0.191 42 E C 2.246 178.867 176.600 0.034 0.000 0.985 42 E CA 1.268 57.630 56.400 -0.064 0.000 0.801 42 E CB -0.319 29.386 29.700 0.009 0.000 0.750 42 E HN 0.360 nan 8.360 nan 0.000 0.452 43 K N 1.129 121.570 120.400 0.069 0.000 2.057 43 K HA -0.126 4.194 4.320 0.000 0.000 0.207 43 K C 2.115 178.765 176.600 0.082 0.000 1.049 43 K CA 1.309 57.636 56.287 0.067 0.000 0.931 43 K CB -0.101 32.432 32.500 0.056 0.000 0.714 43 K HN 0.078 nan 8.250 nan 0.000 0.440 44 A N 0.483 123.375 122.820 0.120 0.000 1.930 44 A HA -0.097 4.223 4.320 0.000 0.000 0.217 44 A C 1.936 179.605 177.584 0.141 0.000 1.175 44 A CA 0.906 53.027 52.037 0.140 0.000 0.627 44 A CB -0.660 18.460 19.000 0.199 0.000 0.815 44 A HN 0.477 nan 8.150 nan 0.000 0.443 45 F N 0.722 120.640 119.950 -0.053 0.000 2.206 45 F HA 0.046 4.574 4.527 0.000 0.000 0.298 45 F C 2.500 178.294 175.800 -0.010 0.000 1.090 45 F CA 0.769 58.715 58.000 -0.090 0.000 1.323 45 F CB -0.257 38.512 39.000 -0.386 0.000 1.028 45 F HN 0.254 nan 8.300 nan 0.000 0.492 46 A N 0.121 123.012 122.820 0.119 0.000 1.865 46 A HA -0.216 4.104 4.320 0.000 0.000 0.217 46 A C 2.020 179.595 177.584 -0.014 0.000 1.191 46 A CA 2.114 54.187 52.037 0.060 0.000 0.623 46 A CB -1.058 17.981 19.000 0.064 0.000 0.826 46 A HN 0.379 nan 8.150 nan 0.000 0.444 47 D N -1.626 118.778 120.400 0.007 0.000 2.104 47 D HA -0.177 4.463 4.640 0.000 0.000 0.194 47 D C 1.689 177.976 176.300 -0.022 0.000 0.994 47 D CA 1.615 55.615 54.000 -0.001 0.000 0.830 47 D CB -0.576 40.244 40.800 0.033 0.000 0.959 47 D HN 0.563 nan 8.370 nan 0.000 0.452 48 Y N 0.872 121.067 120.300 -0.176 0.000 2.193 48 Y HA -0.252 4.298 4.550 0.000 0.000 0.285 48 Y C 2.123 177.857 175.900 -0.277 0.000 1.166 48 Y CA 0.968 58.922 58.100 -0.243 0.000 1.181 48 Y CB -0.235 37.991 38.460 -0.390 0.000 0.976 48 Y HN 0.023 nan 8.280 nan 0.000 0.520 49 C N -0.486 118.609 119.300 -0.341 0.000 2.696 49 C HA 0.423 4.884 4.460 0.000 0.000 0.264 49 C C 1.728 176.612 174.990 -0.178 0.000 1.288 49 C CA 0.622 59.446 59.018 -0.325 0.000 1.717 49 C CB -0.806 26.806 27.740 -0.213 0.000 1.893 49 C HN 0.850 nan 8.230 nan 0.000 0.577 50 G N 1.360 110.078 108.800 -0.136 0.000 2.182 50 G HA2 -0.143 3.818 3.960 0.000 0.000 0.248 50 G HA3 -0.143 3.818 3.960 0.000 0.000 0.248 50 G C -0.020 174.852 174.900 -0.046 0.000 1.042 50 G CA 0.576 45.626 45.100 -0.083 0.000 0.775 50 G HN 1.017 nan 8.290 nan 0.000 0.501 51 V N -4.162 115.733 119.914 -0.032 0.000 3.103 51 V HA 0.811 4.931 4.120 0.000 0.000 0.318 51 V C 1.302 177.362 176.094 -0.056 0.000 1.114 51 V CA -0.189 62.103 62.300 -0.012 0.000 1.020 51 V CB 1.548 33.401 31.823 0.049 0.000 1.085 51 V HN 0.114 nan 8.190 nan 0.000 0.446 52 K N -0.653 119.672 120.400 -0.125 0.000 2.116 52 K HA 0.187 4.507 4.320 0.000 0.000 0.203 52 K C 0.145 176.519 176.600 -0.377 0.000 1.052 52 K CA 0.838 56.928 56.287 -0.327 0.000 0.952 52 K CB -0.114 32.028 32.500 -0.597 0.000 0.729 52 K HN 0.741 nan 8.250 nan 0.000 0.446 53 H N -0.662 118.441 119.070 0.055 0.000 2.637 53 H HA 0.550 5.107 4.556 0.001 0.000 0.363 53 H C -1.107 174.274 175.328 0.088 0.000 1.131 53 H CA -0.932 55.153 56.048 0.062 0.000 1.183 53 H CB 2.078 31.873 29.762 0.055 0.000 1.637 53 H HN 0.082 nan 8.280 nan 0.000 0.531 54 A N 3.224 126.170 122.820 0.210 0.000 2.381 54 A HA 0.586 4.906 4.320 0.000 0.000 0.299 54 A C -1.002 176.642 177.584 0.100 0.000 1.049 54 A CA -0.612 51.522 52.037 0.162 0.000 0.715 54 A CB 0.594 19.687 19.000 0.154 0.000 1.222 54 A HN 0.467 nan 8.150 nan 0.000 0.428 55 I N 2.178 122.796 120.570 0.080 0.000 2.382 55 I HA 0.514 4.684 4.170 0.000 0.000 0.285 55 I C 0.695 176.836 176.117 0.040 0.000 1.007 55 I CA -0.233 61.104 61.300 0.061 0.000 1.142 55 I CB 1.759 39.800 38.000 0.068 0.000 1.289 55 I HN 0.683 nan 8.210 nan 0.000 0.453 56 A N 5.454 128.299 122.820 0.042 0.000 2.454 56 A HA 0.536 4.856 4.320 0.000 0.000 0.260 56 A C -0.076 177.573 177.584 0.109 0.000 1.106 56 A CA -0.064 52.017 52.037 0.074 0.000 0.780 56 A CB -0.128 18.943 19.000 0.119 0.000 1.044 56 A HN 0.816 nan 8.150 nan 0.000 0.498 57 C N 1.097 120.459 119.300 0.104 0.000 2.771 57 C HA 0.376 4.836 4.460 0.000 0.000 0.333 57 C C 1.957 177.001 174.990 0.090 0.000 1.267 57 C CA -0.356 58.711 59.018 0.082 0.000 1.721 57 C CB 1.641 29.381 27.740 -0.001 0.000 2.222 57 C HN 1.038 nan 8.230 nan 0.000 0.485 58 N N 0.921 119.655 118.700 0.056 0.000 2.396 58 N HA -0.098 4.642 4.740 0.000 0.000 0.180 58 N C -0.073 175.459 175.510 0.036 0.000 1.028 58 N CA 0.868 53.956 53.050 0.064 0.000 0.893 58 N CB -0.179 38.356 38.487 0.080 0.000 0.967 58 N HN 0.881 nan 8.380 nan 0.000 0.440 59 N N -3.038 115.638 118.700 -0.040 0.000 3.185 59 N HA 0.209 4.949 4.740 0.000 0.000 0.238 59 N C 0.349 175.782 175.510 -0.129 0.000 1.451 59 N CA -0.502 52.519 53.050 -0.049 0.000 0.888 59 N CB 0.692 39.156 38.487 -0.037 0.000 1.413 59 N HN -0.131 nan 8.380 nan 0.000 0.511 60 G N -0.985 107.727 108.800 -0.147 0.000 2.443 60 G HA2 -0.154 3.807 3.960 0.000 0.000 0.219 60 G HA3 -0.154 3.807 3.960 0.000 0.000 0.219 60 G C 0.712 175.517 174.900 -0.159 0.000 1.131 60 G CA 1.504 46.488 45.100 -0.192 0.000 0.775 60 G HN 0.599 nan 8.290 nan 0.000 0.547 61 T N 1.173 115.649 114.554 -0.129 0.000 2.732 61 T HA -0.131 4.219 4.350 0.000 0.000 0.261 61 T C 2.856 177.490 174.700 -0.111 0.000 1.040 61 T CA 2.103 64.156 62.100 -0.079 0.000 1.145 61 T CB -0.711 68.141 68.868 -0.026 0.000 0.866 61 T HN 0.532 nan 8.240 nan 0.000 0.427 62 T N 1.117 115.504 114.554 -0.278 0.000 2.881 62 T HA 0.033 4.383 4.350 0.000 0.000 0.270 62 T C 2.183 176.654 174.700 -0.382 0.000 1.068 62 T CA 1.089 62.813 62.100 -0.627 0.000 1.131 62 T CB -0.527 67.509 68.868 -1.387 0.000 0.871 62 T HN 0.319 nan 8.240 nan 0.000 0.479 63 A N 1.526 124.213 122.820 -0.222 0.000 1.902 63 A HA 0.169 4.489 4.320 0.000 0.000 0.217 63 A C 2.405 179.954 177.584 -0.057 0.000 1.181 63 A CA 1.255 53.224 52.037 -0.114 0.000 0.623 63 A CB -0.890 18.045 19.000 -0.109 0.000 0.818 63 A HN 0.526 nan 8.150 nan 0.000 0.443 64 L N -1.599 119.586 121.223 -0.064 0.000 2.017 64 L HA -0.210 4.130 4.340 0.000 0.000 0.208 64 L C 2.656 179.558 176.870 0.052 0.000 1.073 64 L CA 1.847 56.662 54.840 -0.041 0.000 0.745 64 L CB -0.596 41.413 42.059 -0.082 0.000 0.894 64 L HN 0.669 nan 8.230 nan 0.000 0.432 65 H N -0.309 118.742 119.070 -0.031 0.000 2.270 65 H HA -0.235 4.321 4.556 -0.000 0.000 0.299 65 H C 2.275 177.628 175.328 0.043 0.000 1.077 65 H CA 1.855 57.926 56.048 0.037 0.000 1.294 65 H CB 0.144 29.953 29.762 0.078 0.000 1.371 65 H HN 0.201 nan 8.280 nan 0.000 0.491 66 L N 1.315 122.546 121.223 0.013 0.000 2.079 66 L HA -0.118 4.222 4.340 0.000 0.000 0.210 66 L C 2.555 179.459 176.870 0.057 0.000 1.081 66 L CA 2.018 56.879 54.840 0.035 0.000 0.752 66 L CB -1.005 41.172 42.059 0.197 0.000 0.896 66 L HN 0.373 nan 8.230 nan 0.000 0.433 67 A N -0.483 122.362 122.820 0.042 0.000 1.898 67 A HA -0.128 4.192 4.320 0.000 0.000 0.216 67 A C 2.260 179.863 177.584 0.031 0.000 1.181 67 A CA 1.920 53.976 52.037 0.031 0.000 0.620 67 A CB -0.843 18.161 19.000 0.007 0.000 0.819 67 A HN 0.519 nan 8.150 nan 0.000 0.442 68 L N -0.631 120.615 121.223 0.039 0.000 2.056 68 L HA -0.139 4.201 4.340 0.000 0.000 0.207 68 L C 2.531 179.440 176.870 0.065 0.000 1.078 68 L CA 0.986 55.854 54.840 0.047 0.000 0.749 68 L CB -0.574 41.528 42.059 0.072 0.000 0.901 68 L HN 0.237 nan 8.230 nan 0.000 0.433 69 V N 0.227 120.187 119.914 0.077 0.000 2.343 69 V HA -0.295 3.825 4.120 0.000 0.000 0.247 69 V C 2.774 178.911 176.094 0.072 0.000 1.051 69 V CA 1.806 64.162 62.300 0.094 0.000 1.036 69 V CB -0.903 30.994 31.823 0.124 0.000 0.654 69 V HN 0.486 nan 8.190 nan 0.000 0.451 70 A N -0.747 122.111 122.820 0.064 0.000 1.978 70 A HA -0.230 4.090 4.320 0.000 0.000 0.220 70 A C 2.174 179.775 177.584 0.029 0.000 1.170 70 A CA 2.119 54.181 52.037 0.042 0.000 0.636 70 A CB -0.520 18.504 19.000 0.040 0.000 0.810 70 A HN 0.531 nan 8.150 nan 0.000 0.448 71 M N -1.594 118.024 119.600 0.030 0.000 2.562 71 M HA 0.113 4.593 4.480 0.000 0.000 0.257 71 M C 1.323 177.637 176.300 0.022 0.000 1.099 71 M CA 0.890 56.202 55.300 0.021 0.000 1.099 71 M CB 0.114 32.722 32.600 0.014 0.000 1.427 71 M HN 0.660 nan 8.290 nan 0.000 0.489 72 G N 1.219 110.038 108.800 0.031 0.000 2.132 72 G HA2 -0.179 3.781 3.960 0.000 0.000 0.228 72 G HA3 -0.179 3.781 3.960 0.000 0.000 0.228 72 G C -0.160 174.762 174.900 0.036 0.000 1.000 72 G CA -0.605 44.514 45.100 0.032 0.000 0.693 72 G HN 0.280 nan 8.290 nan 0.000 0.515 73 I N 1.323 121.918 120.570 0.042 0.000 2.471 73 I HA 0.598 4.768 4.170 0.000 0.000 0.286 73 I C 1.140 177.294 176.117 0.062 0.000 1.079 73 I CA 0.141 61.466 61.300 0.042 0.000 1.398 73 I CB 0.391 38.414 38.000 0.038 0.000 1.403 73 I HN 0.398 nan 8.210 nan 0.000 0.530 74 G N 6.857 115.687 108.800 0.051 0.000 2.682 74 G HA2 0.584 4.544 3.960 0.000 0.000 0.303 74 G HA3 0.584 4.544 3.960 0.000 0.000 0.303 74 G C -3.188 171.741 174.900 0.048 0.000 1.341 74 G CA -1.070 44.067 45.100 0.062 0.000 0.784 74 G HN 0.278 nan 8.290 nan 0.000 0.497 75 P HA 0.226 nan 4.420 nan 0.000 0.260 75 P C 0.993 178.310 177.300 0.028 0.000 1.172 75 P CA 2.199 65.322 63.100 0.040 0.000 0.760 75 P CB 0.806 32.529 31.700 0.038 0.000 0.773 76 G N 2.680 111.495 108.800 0.024 0.000 2.397 76 G HA2 -0.186 3.774 3.960 0.000 0.000 0.211 76 G HA3 -0.186 3.774 3.960 0.000 0.000 0.211 76 G C -0.092 174.814 174.900 0.011 0.000 1.077 76 G CA -0.319 44.791 45.100 0.017 0.000 0.649 76 G HN 0.507 nan 8.290 nan 0.000 0.511 77 D N 2.083 122.490 120.400 0.011 0.000 2.423 77 D HA 0.477 5.118 4.640 0.000 0.000 0.238 77 D C 0.526 176.821 176.300 -0.008 0.000 1.142 77 D CA 0.592 54.593 54.000 0.003 0.000 0.884 77 D CB 0.749 41.553 40.800 0.007 0.000 1.199 77 D HN 0.592 nan 8.370 nan 0.000 0.438 78 E N -0.007 120.181 120.200 -0.020 0.000 2.183 78 E HA 0.518 4.868 4.350 0.000 0.000 0.271 78 E C -1.002 175.567 176.600 -0.051 0.000 0.919 78 E CA -0.850 55.527 56.400 -0.038 0.000 0.781 78 E CB 2.119 31.794 29.700 -0.042 0.000 1.140 78 E HN 0.032 nan 8.360 nan 0.000 0.402 79 V N 4.354 124.226 119.914 -0.071 0.000 2.531 79 V HA 0.340 4.461 4.120 0.000 0.000 0.301 79 V C -0.233 175.795 176.094 -0.111 0.000 1.034 79 V CA -0.675 61.574 62.300 -0.085 0.000 0.865 79 V CB 1.497 33.267 31.823 -0.089 0.000 0.995 79 V HN 0.640 nan 8.190 nan 0.000 0.424 80 I N 5.048 125.553 120.570 -0.109 0.000 2.441 80 I HA 0.419 4.589 4.170 0.000 0.000 0.287 80 I C -0.437 175.595 176.117 -0.142 0.000 1.049 80 I CA 0.010 61.236 61.300 -0.123 0.000 1.381 80 I CB 1.320 39.253 38.000 -0.112 0.000 1.409 80 I HN 0.304 nan 8.210 nan 0.000 0.523 81 V N 7.720 127.536 119.914 -0.163 0.000 2.925 81 V HA 0.404 4.524 4.120 0.000 0.000 0.311 81 V C -2.412 173.580 176.094 -0.170 0.000 1.104 81 V CA -1.795 60.395 62.300 -0.184 0.000 0.954 81 V CB 2.194 33.877 31.823 -0.235 0.000 1.022 81 V HN 0.545 nan 8.190 nan 0.000 0.427 82 P HA 0.144 nan 4.420 nan 0.000 0.275 82 P C 0.693 177.926 177.300 -0.112 0.000 1.227 82 P CA 0.233 63.266 63.100 -0.112 0.000 0.781 82 P CB 1.136 32.785 31.700 -0.086 0.000 0.906 83 S N 2.847 118.506 115.700 -0.068 0.000 2.383 83 S HA -0.106 4.364 4.470 0.000 0.000 0.227 83 S C 0.936 175.558 174.600 0.037 0.000 1.026 83 S CA 0.467 58.662 58.200 -0.008 0.000 0.981 83 S CB -0.644 62.602 63.200 0.077 0.000 0.818 83 S HN 0.367 nan 8.310 nan 0.000 0.472 84 L N 2.461 123.723 121.223 0.065 0.000 2.454 84 L HA 0.447 4.787 4.340 0.000 0.000 0.284 84 L C -0.012 176.879 176.870 0.035 0.000 1.139 84 L CA 0.651 55.566 54.840 0.125 0.000 0.911 84 L CB 0.066 42.243 42.059 0.197 0.000 1.262 84 L HN 0.246 nan 8.230 nan 0.000 0.453 85 T N 2.459 116.962 114.554 -0.085 0.000 2.677 85 T HA 0.213 4.563 4.350 0.000 0.000 0.305 85 T C -1.599 172.586 174.700 -0.857 0.000 1.569 85 T CA -0.531 61.333 62.100 -0.393 0.000 0.984 85 T CB 0.255 68.936 68.868 -0.312 0.000 1.629 85 T HN 0.165 nan 8.240 nan 0.000 0.494 86 Y N 1.879 121.401 120.300 -1.296 0.000 2.346 86 Y HA 0.443 4.993 4.550 0.001 0.000 0.330 86 Y C 1.511 177.120 175.900 -0.484 0.000 1.178 86 Y CA -0.671 56.780 58.100 -1.081 0.000 1.331 86 Y CB 0.405 38.392 38.460 -0.789 0.000 1.253 86 Y HN 0.677 nan 8.280 nan 0.000 0.529 87 I N 4.230 124.112 120.570 -1.146 0.000 2.315 87 I HA -0.320 3.850 4.170 0.000 0.000 0.251 87 I C 2.026 177.814 176.117 -0.549 0.000 1.125 87 I CA 1.879 62.768 61.300 -0.685 0.000 1.392 87 I CB -0.189 37.532 38.000 -0.466 0.000 1.065 87 I HN 0.886 nan 8.210 nan 0.000 0.424 88 A N -0.533 121.917 122.820 -0.616 0.000 2.024 88 A HA -0.207 4.113 4.320 0.000 0.000 0.220 88 A C 2.363 179.780 177.584 -0.278 0.000 1.164 88 A CA 2.008 53.881 52.037 -0.273 0.000 0.643 88 A CB -0.718 18.278 19.000 -0.007 0.000 0.806 88 A HN 0.504 nan 8.150 nan 0.000 0.451 89 S N -0.096 115.431 115.700 -0.288 0.000 2.359 89 S HA -0.114 4.356 4.470 0.000 0.000 0.224 89 S C 2.280 176.685 174.600 -0.326 0.000 1.035 89 S CA 1.392 59.422 58.200 -0.284 0.000 1.018 89 S CB -0.424 62.602 63.200 -0.290 0.000 0.876 89 S HN 0.827 nan 8.310 nan 0.000 0.448 90 A N 2.160 124.742 122.820 -0.396 0.000 1.898 90 A HA -0.047 4.274 4.320 0.000 0.000 0.214 90 A C 1.925 179.258 177.584 -0.418 0.000 1.183 90 A CA 1.197 52.928 52.037 -0.510 0.000 0.622 90 A CB -0.573 17.895 19.000 -0.888 0.000 0.824 90 A HN 0.406 nan 8.150 nan 0.000 0.444 91 N N 0.841 119.322 118.700 -0.365 0.000 2.120 91 N HA -0.154 4.586 4.740 0.000 0.000 0.188 91 N C 2.094 176.981 175.510 -1.038 0.000 1.024 91 N CA 1.856 54.592 53.050 -0.523 0.000 0.852 91 N CB -0.548 37.638 38.487 -0.500 0.000 1.003 91 N HN 0.624 nan 8.380 nan 0.000 0.424 92 S N 0.147 115.385 115.700 -0.770 0.000 2.392 92 S HA -0.136 4.334 4.470 0.000 0.000 0.232 92 S C 2.101 176.503 174.600 -0.330 0.000 1.041 92 S CA 1.490 59.355 58.200 -0.558 0.000 1.026 92 S CB -0.815 62.251 63.200 -0.224 0.000 0.845 92 S HN 0.074 nan 8.310 nan 0.000 0.465 93 V N 1.828 121.575 119.914 -0.277 0.000 2.379 93 V HA -0.115 4.006 4.120 0.000 0.000 0.245 93 V C 2.902 178.937 176.094 -0.097 0.000 1.044 93 V CA 2.122 64.336 62.300 -0.142 0.000 1.036 93 V CB -1.491 30.235 31.823 -0.162 0.000 0.664 93 V HN 0.589 nan 8.190 nan 0.000 0.453 94 T N -0.526 113.930 114.554 -0.164 0.000 2.720 94 T HA -0.202 4.148 4.350 0.000 0.000 0.268 94 T C 1.812 176.526 174.700 0.023 0.000 1.037 94 T CA 1.800 63.868 62.100 -0.053 0.000 1.144 94 T CB -0.378 68.482 68.868 -0.015 0.000 0.864 94 T HN 0.441 nan 8.240 nan 0.000 0.444 95 Y N 0.683 120.925 120.300 -0.097 0.000 2.256 95 Y HA -0.082 4.468 4.550 -0.000 0.000 0.288 95 Y C 2.744 178.637 175.900 -0.011 0.000 1.155 95 Y CA -0.704 57.284 58.100 -0.187 0.000 1.203 95 Y CB -1.414 36.651 38.460 -0.658 0.000 0.980 95 Y HN 0.289 nan 8.280 nan 0.000 0.530 96 C N -0.682 118.748 119.300 0.216 0.000 2.491 96 C HA 0.258 4.718 4.460 0.000 0.000 0.277 96 C C 2.229 177.307 174.990 0.147 0.000 1.455 96 C CA 0.883 60.038 59.018 0.228 0.000 1.758 96 C CB -1.295 26.546 27.740 0.168 0.000 1.745 96 C HN 0.854 nan 8.230 nan 0.000 0.558 97 G N 0.126 108.995 108.800 0.114 0.000 2.179 97 G HA2 -0.100 3.861 3.960 0.000 0.000 0.260 97 G HA3 -0.100 3.861 3.960 0.000 0.000 0.260 97 G C 0.198 175.134 174.900 0.060 0.000 0.977 97 G CA 0.397 45.546 45.100 0.082 0.000 0.641 97 G HN 0.897 nan 8.290 nan 0.000 0.533 98 A N -0.695 122.156 122.820 0.051 0.000 2.259 98 A HA 0.809 5.130 4.320 0.000 0.000 0.278 98 A C 0.508 178.101 177.584 0.015 0.000 1.107 98 A CA 0.779 52.832 52.037 0.027 0.000 0.828 98 A CB 0.702 19.710 19.000 0.014 0.000 1.111 98 A HN 0.714 nan 8.150 nan 0.000 0.498 99 T N 2.633 117.187 114.554 -0.001 0.000 2.788 99 T HA 0.521 4.871 4.350 0.000 0.000 0.296 99 T C -2.732 171.934 174.700 -0.057 0.000 1.009 99 T CA -0.827 61.270 62.100 -0.005 0.000 0.949 99 T CB 1.079 69.952 68.868 0.008 0.000 0.946 99 T HN 0.380 nan 8.240 nan 0.000 0.453 100 P HA 0.242 nan 4.420 nan 0.000 0.271 100 P C -0.899 176.306 177.300 -0.159 0.000 1.220 100 P CA -0.329 62.661 63.100 -0.182 0.000 0.768 100 P CB 0.569 32.069 31.700 -0.333 0.000 0.848 101 V N 5.554 125.377 119.914 -0.151 0.000 2.349 101 V HA 0.224 4.345 4.120 0.000 0.000 0.284 101 V C 0.280 176.282 176.094 -0.153 0.000 1.014 101 V CA -0.572 61.648 62.300 -0.134 0.000 0.826 101 V CB 0.940 32.700 31.823 -0.105 0.000 1.009 101 V HN 0.396 nan 8.190 nan 0.000 0.431 102 L N 5.095 126.216 121.223 -0.170 0.000 2.426 102 L HA 0.541 4.881 4.340 0.000 0.000 0.271 102 L C -0.028 176.750 176.870 -0.153 0.000 1.169 102 L CA -0.024 54.710 54.840 -0.177 0.000 0.836 102 L CB 1.334 43.272 42.059 -0.202 0.000 1.112 102 L HN 0.444 nan 8.230 nan 0.000 0.465 103 V N 2.263 122.096 119.914 -0.134 0.000 2.876 103 V HA 0.371 4.492 4.120 0.000 0.000 0.312 103 V C -0.567 175.476 176.094 -0.086 0.000 1.085 103 V CA -0.658 61.576 62.300 -0.109 0.000 0.945 103 V CB 2.351 34.116 31.823 -0.098 0.000 1.017 103 V HN 0.727 nan 8.190 nan 0.000 0.428 104 D N 3.343 123.700 120.400 -0.071 0.000 2.368 104 D HA 0.233 4.873 4.640 0.000 0.000 0.240 104 D C -0.110 176.178 176.300 -0.019 0.000 1.169 104 D CA 0.278 54.255 54.000 -0.038 0.000 0.906 104 D CB 0.697 41.477 40.800 -0.033 0.000 1.187 104 D HN 0.853 nan 8.370 nan 0.000 0.435 105 N N 0.608 119.314 118.700 0.010 0.000 2.525 105 N HA 0.165 4.905 4.740 0.000 0.000 0.288 105 N C -0.706 174.804 175.510 0.001 0.000 1.242 105 N CA -0.676 52.386 53.050 0.019 0.000 0.905 105 N CB 1.176 39.706 38.487 0.072 0.000 1.258 105 N HN 0.360 nan 8.380 nan 0.000 0.551 106 D N -0.027 120.364 120.400 -0.014 0.000 2.304 106 D HA 0.113 4.753 4.640 0.000 0.000 0.250 106 D C -1.499 174.729 176.300 -0.119 0.000 1.107 106 D CA -1.655 52.312 54.000 -0.055 0.000 0.885 106 D CB 1.730 42.502 40.800 -0.047 0.000 1.192 106 D HN 0.306 nan 8.370 nan 0.000 0.436 107 P HA -0.032 nan 4.420 nan 0.000 0.233 107 P C 0.875 177.959 177.300 -0.360 0.000 1.167 107 P CA 0.627 63.615 63.100 -0.187 0.000 0.770 107 P CB 0.587 32.217 31.700 -0.116 0.000 0.837 108 R N -0.322 119.975 120.500 -0.338 0.000 2.142 108 R HA 0.071 4.411 4.340 0.000 0.000 0.204 108 R C 2.261 178.324 176.300 -0.394 0.000 1.059 108 R CA 1.747 57.629 56.100 -0.363 0.000 1.055 108 R CB -0.789 29.320 30.300 -0.318 0.000 0.976 108 R HN 0.236 nan 8.270 nan 0.000 0.483 109 T N -2.491 111.931 114.554 -0.220 0.000 3.065 109 T HA 0.094 4.444 4.350 0.000 0.000 0.252 109 T C 0.543 175.294 174.700 0.084 0.000 1.099 109 T CA 0.025 62.119 62.100 -0.009 0.000 1.063 109 T CB -0.037 68.875 68.868 0.073 0.000 0.948 109 T HN 0.203 nan 8.240 nan 0.000 0.506 110 F N 0.075 120.092 119.950 0.111 0.000 2.748 110 F HA -0.176 4.352 4.527 0.000 0.000 0.370 110 F C 0.294 176.130 175.800 0.060 0.000 0.620 110 F CA 0.109 58.180 58.000 0.119 0.000 1.233 110 F CB -2.408 36.723 39.000 0.219 0.000 1.708 110 F HN 0.265 nan 8.300 nan 0.000 0.298 111 N N 0.825 119.606 118.700 0.135 0.000 2.482 111 N HA 0.488 5.228 4.740 0.000 0.000 0.279 111 N C -0.165 175.362 175.510 0.028 0.000 1.182 111 N CA -0.749 52.345 53.050 0.073 0.000 0.969 111 N CB 1.105 39.629 38.487 0.061 0.000 1.201 111 N HN 0.221 nan 8.380 nan 0.000 0.523 112 L N 1.010 122.232 121.223 -0.002 0.000 2.640 112 L HA -0.088 4.252 4.340 0.000 0.000 0.280 112 L C 0.134 176.991 176.870 -0.020 0.000 1.229 112 L CA 0.395 55.219 54.840 -0.026 0.000 0.919 112 L CB 0.207 42.233 42.059 -0.054 0.000 1.168 112 L HN 0.430 nan 8.230 nan 0.000 0.496 113 D N 4.419 124.805 120.400 -0.023 0.000 2.393 113 D HA 0.184 4.824 4.640 0.000 0.000 0.232 113 D C 0.847 177.131 176.300 -0.027 0.000 1.192 113 D CA 0.392 54.379 54.000 -0.022 0.000 0.882 113 D CB 1.719 42.504 40.800 -0.024 0.000 1.038 113 D HN 0.665 nan 8.370 nan 0.000 0.499 114 A N 3.906 126.714 122.820 -0.021 0.000 2.024 114 A HA -0.090 4.230 4.320 0.000 0.000 0.220 114 A C 2.052 179.624 177.584 -0.020 0.000 1.164 114 A CA 1.639 53.663 52.037 -0.021 0.000 0.643 114 A CB -0.328 18.666 19.000 -0.011 0.000 0.806 114 A HN 0.623 nan 8.150 nan 0.000 0.451 115 A N -0.749 122.061 122.820 -0.016 0.000 2.121 115 A HA -0.046 4.274 4.320 0.000 0.000 0.218 115 A C 1.739 179.308 177.584 -0.025 0.000 1.154 115 A CA 1.326 53.353 52.037 -0.016 0.000 0.679 115 A CB -0.129 18.863 19.000 -0.013 0.000 0.795 115 A HN 0.332 nan 8.150 nan 0.000 0.458 116 K N -0.527 119.852 120.400 -0.034 0.000 2.358 116 K HA 0.330 4.650 4.320 0.000 0.000 0.197 116 K C 1.215 177.780 176.600 -0.057 0.000 1.025 116 K CA -0.054 56.207 56.287 -0.044 0.000 1.104 116 K CB 0.051 32.522 32.500 -0.047 0.000 0.855 116 K HN 0.473 nan 8.250 nan 0.000 0.531 117 L N 0.625 121.813 121.223 -0.058 0.000 2.034 117 L HA -0.135 4.205 4.340 0.000 0.000 0.203 117 L C 2.458 179.265 176.870 -0.104 0.000 1.074 117 L CA 1.217 56.009 54.840 -0.080 0.000 0.748 117 L CB -0.314 41.701 42.059 -0.074 0.000 0.905 117 L HN 0.127 nan 8.230 nan 0.000 0.439 118 E N 0.642 120.785 120.200 -0.094 0.000 2.164 118 E HA -0.313 4.037 4.350 0.000 0.000 0.206 118 E C 1.934 178.464 176.600 -0.117 0.000 1.032 118 E CA 1.891 58.218 56.400 -0.122 0.000 0.832 118 E CB -0.112 29.566 29.700 -0.037 0.000 0.742 118 E HN 0.441 nan 8.360 nan 0.000 0.460 119 A N -0.295 122.478 122.820 -0.078 0.000 2.121 119 A HA -0.034 4.286 4.320 0.000 0.000 0.218 119 A C 2.003 179.540 177.584 -0.078 0.000 1.154 119 A CA 1.056 53.054 52.037 -0.065 0.000 0.679 119 A CB -0.259 18.711 19.000 -0.050 0.000 0.795 119 A HN 0.355 nan 8.150 nan 0.000 0.458 120 L N -0.609 120.555 121.223 -0.098 0.000 2.585 120 L HA 0.280 4.621 4.340 0.000 0.000 0.226 120 L C 0.071 176.875 176.870 -0.110 0.000 1.113 120 L CA -0.253 54.529 54.840 -0.097 0.000 0.876 120 L CB 0.021 42.020 42.059 -0.100 0.000 1.072 120 L HN 0.235 nan 8.230 nan 0.000 0.468 121 I N 0.553 121.034 120.570 -0.149 0.000 2.529 121 I HA 0.078 4.248 4.170 0.000 0.000 0.284 121 I C 0.775 176.828 176.117 -0.107 0.000 1.082 121 I CA 0.303 61.501 61.300 -0.171 0.000 1.406 121 I CB 1.142 38.931 38.000 -0.353 0.000 1.405 121 I HN 0.135 nan 8.210 nan 0.000 0.548 122 T N 2.228 116.739 114.554 -0.072 0.000 2.716 122 T HA 0.441 4.791 4.350 0.000 0.000 0.286 122 T C -2.311 172.379 174.700 -0.017 0.000 1.052 122 T CA -1.530 60.548 62.100 -0.037 0.000 1.024 122 T CB 1.559 70.407 68.868 -0.032 0.000 1.349 122 T HN 0.195 nan 8.240 nan 0.000 0.525 123 P HA 0.173 nan 4.420 nan 0.000 0.222 123 P C 1.084 178.384 177.300 0.000 0.000 1.147 123 P CA 0.653 63.756 63.100 0.004 0.000 0.790 123 P CB 0.076 31.779 31.700 0.005 0.000 0.780 124 R N -1.830 118.666 120.500 -0.008 0.000 2.300 124 R HA 0.135 4.475 4.340 0.000 0.000 0.199 124 R C 0.360 176.651 176.300 -0.015 0.000 0.920 124 R CA 0.230 56.325 56.100 -0.008 0.000 1.046 124 R CB -0.292 30.003 30.300 -0.009 0.000 0.984 124 R HN 0.106 nan 8.270 nan 0.000 0.493 125 T N 1.250 115.790 114.554 -0.023 0.000 2.916 125 T HA 0.079 4.429 4.350 0.000 0.000 0.303 125 T C 0.959 175.649 174.700 -0.018 0.000 1.025 125 T CA 0.156 62.237 62.100 -0.032 0.000 1.142 125 T CB 1.172 70.008 68.868 -0.053 0.000 0.947 125 T HN -0.016 nan 8.240 nan 0.000 0.544 126 K N 0.455 120.843 120.400 -0.021 0.000 2.462 126 K HA 0.478 4.798 4.320 0.000 0.000 0.201 126 K C 0.481 177.071 176.600 -0.017 0.000 1.268 126 K CA 0.153 56.434 56.287 -0.011 0.000 0.933 126 K CB 1.030 33.526 32.500 -0.007 0.000 1.162 126 K HN 0.678 nan 8.250 nan 0.000 0.527 127 A N 0.794 123.594 122.820 -0.033 0.000 2.602 127 A HA 0.759 5.079 4.320 0.000 0.000 0.290 127 A C -1.468 176.079 177.584 -0.062 0.000 1.114 127 A CA -0.659 51.353 52.037 -0.041 0.000 0.683 127 A CB 1.181 20.157 19.000 -0.041 0.000 1.281 127 A HN 0.041 nan 8.150 nan 0.000 0.416 128 I N 0.603 121.132 120.570 -0.070 0.000 2.545 128 I HA 0.475 4.645 4.170 0.000 0.000 0.292 128 I C -0.336 175.717 176.117 -0.108 0.000 1.040 128 I CA -0.224 61.022 61.300 -0.090 0.000 1.068 128 I CB 2.183 40.135 38.000 -0.080 0.000 1.251 128 I HN 0.736 nan 8.210 nan 0.000 0.424 129 M N 8.593 128.113 119.600 -0.133 0.000 2.325 129 M HA 0.418 4.898 4.480 0.000 0.000 0.305 129 M C -2.623 173.561 176.300 -0.194 0.000 1.047 129 M CA -1.671 53.528 55.300 -0.168 0.000 0.981 129 M CB 0.823 33.315 32.600 -0.179 0.000 1.307 129 M HN 0.150 nan 8.290 nan 0.000 0.418 130 P HA 0.113 nan 4.420 nan 0.000 0.268 130 P C -1.013 176.072 177.300 -0.358 0.000 1.204 130 P CA -0.110 62.859 63.100 -0.218 0.000 0.768 130 P CB 1.046 32.643 31.700 -0.171 0.000 0.842 131 V N 4.532 124.266 119.914 -0.300 0.000 2.448 131 V HA 0.173 4.293 4.120 0.000 0.000 0.295 131 V C 0.383 176.326 176.094 -0.251 0.000 1.025 131 V CA -0.639 61.450 62.300 -0.352 0.000 0.859 131 V CB 0.942 32.612 31.823 -0.254 0.000 0.988 131 V HN 0.521 nan 8.190 nan 0.000 0.431 132 H N 4.918 123.889 119.070 -0.166 0.000 2.982 132 H HA 0.328 4.885 4.556 0.001 0.000 0.261 132 H C 0.084 175.329 175.328 -0.137 0.000 1.603 132 H CA -0.345 55.618 56.048 -0.141 0.000 1.398 132 H CB 0.175 29.859 29.762 -0.131 0.000 1.693 132 H HN 0.443 nan 8.280 nan 0.000 0.535 133 L N 3.455 124.648 121.223 -0.051 0.000 2.513 133 L HA -0.132 4.209 4.340 0.000 0.000 0.272 133 L C 0.342 177.148 176.870 -0.107 0.000 1.187 133 L CA 0.211 54.915 54.840 -0.226 0.000 0.895 133 L CB 0.040 41.917 42.059 -0.304 0.000 1.147 133 L HN 0.696 nan 8.230 nan 0.000 0.483 134 Y N 1.697 122.197 120.300 0.334 0.000 4.409 134 Y HA -0.257 4.294 4.550 0.001 0.000 0.228 134 Y C 1.334 177.444 175.900 0.350 0.000 1.108 134 Y CA 0.968 59.319 58.100 0.418 0.000 1.955 134 Y CB -2.183 36.427 38.460 0.250 0.000 1.615 134 Y HN 0.888 nan 8.280 nan 0.000 0.665 135 G N -0.798 108.168 108.800 0.276 0.000 2.184 135 G HA2 -0.249 3.711 3.960 0.000 0.000 0.206 135 G HA3 -0.249 3.711 3.960 0.000 0.000 0.206 135 G C -0.096 174.700 174.900 -0.174 0.000 0.995 135 G CA -0.009 45.208 45.100 0.195 0.000 0.651 135 G HN 0.615 nan 8.290 nan 0.000 0.511 136 Q N 0.533 120.094 119.800 -0.398 0.000 2.333 136 Q HA 0.681 5.021 4.340 0.000 0.000 0.265 136 Q C 0.282 176.140 176.000 -0.236 0.000 0.989 136 Q CA -0.925 54.544 55.803 -0.557 0.000 0.842 136 Q CB 0.771 29.025 28.738 -0.806 0.000 1.262 136 Q HN 0.384 nan 8.270 nan 0.000 0.451 137 I N 3.322 123.733 120.570 -0.266 0.000 2.556 137 I HA 0.016 4.186 4.170 0.000 0.000 0.284 137 I C 0.348 176.374 176.117 -0.153 0.000 1.114 137 I CA -0.571 60.470 61.300 -0.432 0.000 1.418 137 I CB 0.488 38.193 38.000 -0.493 0.000 1.394 137 I HN 0.720 nan 8.210 nan 0.000 0.552 138 C N 4.229 123.526 119.300 -0.006 0.000 2.801 138 C HA -0.058 4.402 4.460 0.000 0.000 0.376 138 C C 0.964 175.886 174.990 -0.114 0.000 1.323 138 C CA -0.265 58.756 59.018 0.004 0.000 2.170 138 C CB -0.366 27.393 27.740 0.031 0.000 2.650 138 C HN 0.647 nan 8.230 nan 0.000 0.736 139 D N 1.421 121.800 120.400 -0.034 0.000 2.416 139 D HA 0.107 4.747 4.640 0.000 0.000 0.240 139 D C 1.005 177.202 176.300 -0.171 0.000 1.250 139 D CA -0.039 53.968 54.000 0.012 0.000 0.967 139 D CB 0.238 41.095 40.800 0.094 0.000 1.059 139 D HN 0.282 nan 8.370 nan 0.000 0.512 140 M N 1.731 120.957 119.600 -0.623 0.000 2.159 140 M HA -0.123 4.357 4.480 0.000 0.000 0.263 140 M C 1.195 177.405 176.300 -0.151 0.000 1.063 140 M CA 1.052 56.078 55.300 -0.457 0.000 1.110 140 M CB -0.502 31.637 32.600 -0.769 0.000 1.374 140 M HN 0.328 nan 8.290 nan 0.000 0.411 141 D N 0.309 120.724 120.400 0.025 0.000 2.106 141 D HA -0.143 4.497 4.640 0.000 0.000 0.191 141 D C -0.646 175.683 176.300 0.049 0.000 0.997 141 D CA 1.564 55.626 54.000 0.102 0.000 0.834 141 D CB -1.737 39.176 40.800 0.189 0.000 0.956 141 D HN 0.246 nan 8.370 nan 0.000 0.448 142 P HA -0.034 nan 4.420 nan 0.000 0.217 142 P C 1.892 179.197 177.300 0.009 0.000 1.150 142 P CA 0.779 63.896 63.100 0.028 0.000 0.832 142 P CB 0.007 31.725 31.700 0.029 0.000 0.787 143 I N -1.066 119.495 120.570 -0.015 0.000 2.179 143 I HA -0.215 3.955 4.170 0.000 0.000 0.242 143 I C 2.444 178.551 176.117 -0.016 0.000 1.088 143 I CA 1.311 62.594 61.300 -0.028 0.000 1.357 143 I CB -0.765 37.201 38.000 -0.057 0.000 1.051 143 I HN -0.143 nan 8.210 nan 0.000 0.409 144 L N 0.412 121.624 121.223 -0.018 0.000 2.083 144 L HA -0.227 4.113 4.340 0.000 0.000 0.209 144 L C 2.622 179.501 176.870 0.014 0.000 1.083 144 L CA 1.304 56.142 54.840 -0.004 0.000 0.752 144 L CB -0.532 41.526 42.059 -0.001 0.000 0.899 144 L HN 0.248 nan 8.230 nan 0.000 0.433 145 E N 0.263 120.475 120.200 0.020 0.000 2.072 145 E HA -0.162 4.188 4.350 0.000 0.000 0.191 145 E C 2.081 178.707 176.600 0.044 0.000 0.985 145 E CA 1.364 57.780 56.400 0.027 0.000 0.801 145 E CB -0.223 29.493 29.700 0.027 0.000 0.750 145 E HN 0.189 nan 8.360 nan 0.000 0.452 146 V N 0.900 120.848 119.914 0.057 0.000 2.392 146 V HA -0.256 3.864 4.120 0.000 0.000 0.249 146 V C 2.361 178.559 176.094 0.173 0.000 1.059 146 V CA 1.823 64.195 62.300 0.120 0.000 1.051 146 V CB -0.933 30.930 31.823 0.067 0.000 0.658 146 V HN 0.461 nan 8.190 nan 0.000 0.455 147 A N -0.138 122.731 122.820 0.082 0.000 1.929 147 A HA -0.188 4.132 4.320 0.000 0.000 0.216 147 A C 2.342 179.966 177.584 0.066 0.000 1.176 147 A CA 1.707 53.787 52.037 0.072 0.000 0.628 147 A CB -0.456 18.558 19.000 0.023 0.000 0.816 147 A HN 0.479 nan 8.150 nan 0.000 0.444 148 R N -0.449 120.074 120.500 0.038 0.000 2.070 148 R HA -0.096 4.244 4.340 0.000 0.000 0.233 148 R C 2.381 178.669 176.300 -0.020 0.000 1.137 148 R CA 1.789 57.895 56.100 0.010 0.000 0.945 148 R CB -0.305 29.998 30.300 0.005 0.000 0.845 148 R HN 0.472 nan 8.270 nan 0.000 0.430 149 R N -0.996 119.479 120.500 -0.043 0.000 2.117 149 R HA -0.130 4.210 4.340 0.000 0.000 0.243 149 R C 1.183 177.247 176.300 -0.394 0.000 1.143 149 R CA 1.702 57.683 56.100 -0.199 0.000 0.968 149 R CB -0.084 30.083 30.300 -0.221 0.000 0.863 149 R HN 0.486 nan 8.270 nan 0.000 0.444 150 H N -1.375 117.689 119.070 -0.010 0.000 2.542 150 H HA 0.106 4.663 4.556 0.000 0.000 0.283 150 H C 0.021 175.343 175.328 -0.011 0.000 1.059 150 H CA -0.142 55.899 56.048 -0.011 0.000 1.162 150 H CB 0.305 30.058 29.762 -0.015 0.000 1.539 150 H HN 0.150 nan 8.280 nan 0.000 0.543 151 N N 1.050 119.778 118.700 0.047 0.000 2.740 151 N HA -0.171 4.570 4.740 0.000 0.000 0.248 151 N C -1.052 174.484 175.510 0.043 0.000 1.062 151 N CA 0.237 53.307 53.050 0.033 0.000 0.704 151 N CB -1.481 37.019 38.487 0.021 0.000 0.968 151 N HN 0.349 nan 8.380 nan 0.000 0.547 152 L N -0.272 120.981 121.223 0.050 0.000 2.334 152 L HA 0.560 4.901 4.340 0.000 0.000 0.272 152 L C 0.835 177.712 176.870 0.010 0.000 1.020 152 L CA -1.108 53.748 54.840 0.028 0.000 0.812 152 L CB 1.125 43.199 42.059 0.023 0.000 1.264 152 L HN -0.026 nan 8.230 nan 0.000 0.439 153 L N 1.465 122.687 121.223 -0.001 0.000 2.399 153 L HA 0.488 4.828 4.340 0.000 0.000 0.266 153 L C -0.547 176.309 176.870 -0.022 0.000 1.114 153 L CA -0.521 54.315 54.840 -0.008 0.000 0.804 153 L CB 1.644 43.698 42.059 -0.009 0.000 1.146 153 L HN 0.254 nan 8.230 nan 0.000 0.451 154 V N 3.585 123.483 119.914 -0.026 0.000 2.525 154 V HA 0.411 4.531 4.120 0.000 0.000 0.299 154 V C -0.495 175.567 176.094 -0.054 0.000 1.034 154 V CA -0.439 61.834 62.300 -0.046 0.000 0.863 154 V CB 1.968 33.766 31.823 -0.043 0.000 0.999 154 V HN 0.519 nan 8.190 nan 0.000 0.423 155 I N 3.934 124.455 120.570 -0.082 0.000 2.382 155 I HA 0.525 4.695 4.170 0.000 0.000 0.286 155 I C 0.018 176.037 176.117 -0.163 0.000 1.002 155 I CA -0.247 60.994 61.300 -0.098 0.000 1.135 155 I CB 1.306 39.251 38.000 -0.091 0.000 1.288 155 I HN 0.691 nan 8.210 nan 0.000 0.448 156 E N 5.694 125.782 120.200 -0.187 0.000 2.229 156 E HA 0.105 4.455 4.350 0.000 0.000 0.283 156 E C -0.947 175.411 176.600 -0.404 0.000 1.030 156 E CA -0.455 55.744 56.400 -0.335 0.000 0.836 156 E CB 0.915 30.448 29.700 -0.277 0.000 1.068 156 E HN 0.399 nan 8.360 nan 0.000 0.401 157 D N 2.782 122.904 120.400 -0.464 0.000 2.453 157 D HA 0.142 4.782 4.640 0.000 0.000 0.223 157 D C -0.180 175.809 176.300 -0.518 0.000 1.183 157 D CA -0.269 53.480 54.000 -0.420 0.000 0.933 157 D CB 0.622 41.216 40.800 -0.342 0.000 1.038 157 D HN 0.494 nan 8.370 nan 0.000 0.513 158 A N 3.353 125.818 122.820 -0.592 0.000 2.415 158 A HA 0.437 4.758 4.320 0.000 0.000 0.248 158 A C 1.953 179.261 177.584 -0.461 0.000 1.299 158 A CA 0.474 52.185 52.037 -0.543 0.000 0.899 158 A CB -0.126 18.338 19.000 -0.894 0.000 0.997 158 A HN 0.568 nan 8.150 nan 0.000 0.506 159 A N 0.959 123.541 122.820 -0.397 0.000 1.915 159 A HA -0.257 4.063 4.320 0.000 0.000 0.220 159 A C 1.640 179.063 177.584 -0.268 0.000 1.198 159 A CA 2.044 53.897 52.037 -0.308 0.000 0.647 159 A CB -0.378 18.423 19.000 -0.331 0.000 0.825 159 A HN 0.624 nan 8.150 nan 0.000 0.456 160 E N -1.307 118.717 120.200 -0.294 0.000 2.463 160 E HA 0.391 4.741 4.350 0.000 0.000 0.193 160 E C 0.698 177.309 176.600 0.018 0.000 1.041 160 E CA 0.306 56.487 56.400 -0.364 0.000 0.879 160 E CB 0.224 29.737 29.700 -0.311 0.000 0.997 160 E HN 0.554 nan 8.360 nan 0.000 0.478 161 A N 0.924 123.817 122.820 0.121 0.000 2.631 161 A HA 0.226 4.547 4.320 0.000 0.000 0.294 161 A C 0.386 178.209 177.584 0.399 0.000 1.156 161 A CA -0.389 51.791 52.037 0.238 0.000 0.963 161 A CB 0.329 19.432 19.000 0.171 0.000 1.202 161 A HN 0.018 nan 8.150 nan 0.000 0.523 162 V N 0.366 120.579 119.914 0.498 0.000 2.694 162 V HA 0.355 4.475 4.120 0.000 0.000 0.306 162 V C 1.730 178.082 176.094 0.429 0.000 1.054 162 V CA 1.746 64.371 62.300 0.541 0.000 1.161 162 V CB 0.248 32.364 31.823 0.488 0.000 0.916 162 V HN 1.315 nan 8.190 nan 0.000 0.490 163 G N 3.166 112.228 108.800 0.436 0.000 2.253 163 G HA2 -0.144 3.816 3.960 0.000 0.000 0.251 163 G HA3 -0.144 3.816 3.960 0.000 0.000 0.251 163 G C 0.497 175.506 174.900 0.183 0.000 0.998 163 G CA 0.251 45.561 45.100 0.349 0.000 0.621 163 G HN 1.571 nan 8.290 nan 0.000 0.524 164 A N 0.239 123.164 122.820 0.174 0.000 2.406 164 A HA 0.739 5.059 4.320 0.000 0.000 0.243 164 A C 0.792 178.401 177.584 0.041 0.000 1.082 164 A CA 1.487 53.582 52.037 0.098 0.000 0.786 164 A CB 0.362 19.390 19.000 0.048 0.000 1.029 164 A HN 1.939 nan 8.150 nan 0.000 0.495 165 T N -1.800 112.771 114.554 0.029 0.000 2.906 165 T HA 0.580 4.931 4.350 0.000 0.000 0.295 165 T C -1.171 173.569 174.700 0.066 0.000 1.061 165 T CA -0.414 61.699 62.100 0.023 0.000 1.000 165 T CB 1.355 70.221 68.868 -0.004 0.000 1.103 165 T HN 0.931 nan 8.240 nan 0.000 0.486 166 Y N 1.859 122.117 120.300 -0.070 0.000 2.331 166 Y HA 0.472 5.022 4.550 0.001 0.000 0.326 166 Y C 0.534 176.409 175.900 -0.043 0.000 1.020 166 Y CA -0.825 57.235 58.100 -0.066 0.000 1.136 166 Y CB 1.190 39.595 38.460 -0.092 0.000 1.157 166 Y HN 0.946 nan 8.280 nan 0.000 0.444 167 R N 4.299 124.565 120.500 -0.390 0.000 3.405 167 R HA -0.244 4.097 4.340 0.000 0.000 0.258 167 R C 0.948 177.191 176.300 -0.096 0.000 1.030 167 R CA 1.177 57.106 56.100 -0.285 0.000 0.691 167 R CB -1.930 28.130 30.300 -0.401 0.000 1.093 167 R HN 1.473 nan 8.270 nan 0.000 0.448 168 G N -0.738 108.024 108.800 -0.064 0.000 2.176 168 G HA2 -0.336 3.624 3.960 0.000 0.000 0.253 168 G HA3 -0.336 3.624 3.960 0.000 0.000 0.253 168 G C 0.008 174.898 174.900 -0.017 0.000 0.979 168 G CA 0.661 45.740 45.100 -0.035 0.000 0.641 168 G HN 0.383 nan 8.290 nan 0.000 0.530 169 K N 0.266 120.676 120.400 0.016 0.000 2.316 169 K HA 0.531 4.851 4.320 0.000 0.000 0.251 169 K C 0.037 176.641 176.600 0.008 0.000 0.934 169 K CA -1.003 55.293 56.287 0.016 0.000 0.802 169 K CB 1.410 33.947 32.500 0.061 0.000 1.171 169 K HN -0.076 nan 8.250 nan 0.000 0.426 170 K N 1.384 121.760 120.400 -0.040 0.000 2.237 170 K HA 0.102 4.422 4.320 0.000 0.000 0.270 170 K C 0.045 176.664 176.600 0.030 0.000 1.015 170 K CA 0.013 56.265 56.287 -0.058 0.000 0.949 170 K CB 1.140 33.528 32.500 -0.188 0.000 0.976 170 K HN 0.860 nan 8.250 nan 0.000 0.472 171 S N 0.139 115.882 115.700 0.071 0.000 2.554 171 S HA 0.145 4.615 4.470 0.000 0.000 0.290 171 S C 1.216 176.016 174.600 0.333 0.000 1.309 171 S CA 0.321 58.615 58.200 0.156 0.000 1.047 171 S CB 0.374 63.720 63.200 0.244 0.000 0.828 171 S HN 0.887 nan 8.310 nan 0.000 0.509 172 G N 1.223 110.198 108.800 0.291 0.000 2.241 172 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 172 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 172 G C 0.749 175.777 174.900 0.214 0.000 0.998 172 G CA 0.735 46.060 45.100 0.375 0.000 0.621 172 G HN 1.952 nan 8.290 nan 0.000 0.519 173 S N -0.379 115.401 115.700 0.134 0.000 2.554 173 S HA 0.546 5.017 4.470 0.000 0.000 0.226 173 S C 1.866 176.501 174.600 0.059 0.000 0.980 173 S CA 0.719 58.967 58.200 0.080 0.000 0.939 173 S CB 0.160 63.383 63.200 0.039 0.000 0.832 173 S HN 0.402 nan 8.310 nan 0.000 0.486 174 L N 0.980 122.237 121.223 0.057 0.000 2.286 174 L HA 0.452 4.793 4.340 0.000 0.000 0.203 174 L C 1.802 178.680 176.870 0.014 0.000 1.068 174 L CA 0.625 55.481 54.840 0.027 0.000 0.811 174 L CB -0.769 41.285 42.059 -0.009 0.000 0.989 174 L HN 0.422 nan 8.230 nan 0.000 0.467 175 G N -1.198 107.610 108.800 0.013 0.000 2.532 175 G HA2 0.074 4.034 3.960 0.000 0.000 0.291 175 G HA3 0.074 4.034 3.960 0.000 0.000 0.291 175 G C 0.065 174.972 174.900 0.012 0.000 1.349 175 G CA -0.247 44.850 45.100 -0.004 0.000 1.038 175 G HN -0.004 nan 8.290 nan 0.000 0.518 176 D N -1.335 119.069 120.400 0.006 0.000 2.178 176 D HA -0.060 4.580 4.640 0.000 0.000 0.201 176 D C 1.193 177.511 176.300 0.031 0.000 0.980 176 D CA 1.631 55.642 54.000 0.019 0.000 0.842 176 D CB -0.045 40.761 40.800 0.010 0.000 0.948 176 D HN 0.449 nan 8.370 nan 0.000 0.472 177 C N -1.859 117.452 119.300 0.018 0.000 3.321 177 C HA 0.864 5.324 4.460 0.000 0.000 0.329 177 C C -1.269 173.724 174.990 0.005 0.000 1.394 177 C CA -0.875 58.163 59.018 0.033 0.000 1.291 177 C CB 1.605 29.364 27.740 0.032 0.000 1.606 177 C HN 0.213 nan 8.230 nan 0.000 0.463 178 A N 0.593 123.426 122.820 0.023 0.000 2.587 178 A HA 0.989 5.309 4.320 0.000 0.000 0.293 178 A C -0.424 177.113 177.584 -0.079 0.000 1.087 178 A CA 0.252 52.247 52.037 -0.070 0.000 0.692 178 A CB 1.397 20.372 19.000 -0.042 0.000 1.291 178 A HN 2.311 nan 8.150 nan 0.000 0.407 179 T N -1.277 113.110 114.554 -0.277 0.000 2.893 179 T HA 0.835 5.185 4.350 0.000 0.000 0.291 179 T C -0.883 173.487 174.700 -0.550 0.000 1.028 179 T CA -0.444 61.510 62.100 -0.243 0.000 0.995 179 T CB 0.921 69.671 68.868 -0.196 0.000 1.051 179 T HN 0.446 nan 8.240 nan 0.000 0.470 180 F N 0.590 120.400 119.950 -0.233 0.000 2.611 180 F HA 0.767 5.294 4.527 0.000 0.000 0.324 180 F C 0.553 175.986 175.800 -0.612 0.000 1.061 180 F CA -0.912 56.876 58.000 -0.354 0.000 0.954 180 F CB 2.467 41.255 39.000 -0.354 0.000 1.301 180 F HN 0.767 nan 8.300 nan 0.000 0.482 181 S N 0.466 115.920 115.700 -0.410 0.000 2.536 181 S HA 0.650 5.120 4.470 0.000 0.000 0.298 181 S C -0.960 173.362 174.600 -0.463 0.000 1.083 181 S CA -0.403 57.525 58.200 -0.453 0.000 0.995 181 S CB 0.553 63.602 63.200 -0.252 0.000 1.058 181 S HN 0.399 nan 8.310 nan 0.000 0.488 182 F N 3.295 123.295 119.950 0.083 0.000 2.855 182 F HA 0.410 4.937 4.527 0.000 0.000 0.317 182 F C 0.108 175.962 175.800 0.090 0.000 1.169 182 F CA -1.391 56.654 58.000 0.074 0.000 1.299 182 F CB -0.374 38.668 39.000 0.070 0.000 0.962 182 F HN 0.566 nan 8.300 nan 0.000 0.506 183 F N 0.842 120.831 119.950 0.064 0.000 2.535 183 F HA 0.401 4.928 4.527 0.001 0.000 0.332 183 F C 1.753 177.597 175.800 0.072 0.000 1.208 183 F CA 0.137 58.160 58.000 0.039 0.000 1.330 183 F CB 0.734 39.717 39.000 -0.027 0.000 1.167 183 F HN 0.170 nan 8.300 nan 0.000 0.597 184 G N 2.485 110.683 108.800 -1.003 0.000 2.507 184 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 184 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 184 G C 0.404 175.130 174.900 -0.291 0.000 1.119 184 G CA 1.048 45.771 45.100 -0.629 0.000 0.751 184 G HN 0.810 nan 8.290 nan 0.000 0.574 188 I N -0.980 119.676 120.570 0.144 0.000 2.545 188 I HA 0.708 4.878 4.170 0.000 0.000 0.292 188 I C -0.540 175.649 176.117 0.119 0.000 1.040 188 I CA -0.243 61.078 61.300 0.034 0.000 1.068 188 I CB 2.254 40.265 38.000 0.019 0.000 1.251 188 I HN -0.157 nan 8.210 nan 0.000 0.424 189 T N 2.129 116.670 114.554 -0.023 0.000 2.930 189 T HA 0.641 4.991 4.350 0.000 0.000 0.290 189 T C 0.403 175.058 174.700 -0.075 0.000 1.052 189 T CA 0.196 62.308 62.100 0.020 0.000 1.017 189 T CB 1.657 70.499 68.868 -0.043 0.000 1.137 189 T HN 0.917 nan 8.240 nan 0.000 0.511 190 T N -1.207 113.348 114.554 0.002 0.000 3.262 190 T HA 0.490 4.840 4.350 0.000 0.000 0.300 190 T C 1.398 176.090 174.700 -0.013 0.000 0.959 190 T CA 0.709 62.772 62.100 -0.062 0.000 0.936 190 T CB -0.023 68.819 68.868 -0.044 0.000 1.169 190 T HN 1.368 nan 8.240 nan 0.000 0.532 191 G N 1.526 110.311 108.800 -0.025 0.000 3.757 191 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 191 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 191 G C -0.321 174.583 174.900 0.006 0.000 1.411 191 G CA 0.180 45.245 45.100 -0.058 0.000 0.896 191 G HN 0.672 nan 8.290 nan 0.000 0.581 192 E N 0.750 121.016 120.200 0.110 0.000 2.304 192 E HA 0.587 4.937 4.350 0.000 0.000 0.277 192 E C -0.130 176.588 176.600 0.197 0.000 0.898 192 E CA 0.218 56.745 56.400 0.213 0.000 0.764 192 E CB 1.591 31.406 29.700 0.191 0.000 1.216 192 E HN 1.506 nan 8.360 nan 0.000 0.419 193 G N 0.484 109.422 108.800 0.230 0.000 2.387 193 G HA2 0.580 4.541 3.960 0.000 0.000 0.294 193 G HA3 0.580 4.541 3.960 0.000 0.000 0.294 193 G C -1.025 173.982 174.900 0.179 0.000 1.509 193 G CA -0.040 45.231 45.100 0.285 0.000 0.806 193 G HN 0.602 nan 8.290 nan 0.000 0.546 194 G N -1.307 107.561 108.800 0.114 0.000 2.682 194 G HA2 0.791 4.751 3.960 0.000 0.000 0.290 194 G HA3 0.791 4.751 3.960 0.000 0.000 0.290 194 G C -1.527 173.300 174.900 -0.121 0.000 1.425 194 G CA -0.571 44.372 45.100 -0.262 0.000 0.807 194 G HN 1.151 nan 8.290 nan 0.000 0.482 195 M N -0.110 119.347 119.600 -0.239 0.000 2.470 195 M HA 0.700 5.180 4.480 0.000 0.000 0.285 195 M C -1.756 174.568 176.300 0.040 0.000 1.213 195 M CA -0.604 54.642 55.300 -0.090 0.000 0.901 195 M CB 2.150 34.572 32.600 -0.295 0.000 1.718 195 M HN 0.415 nan 8.290 nan 0.000 0.469 196 I N 2.394 123.010 120.570 0.077 0.000 2.404 196 I HA 0.586 4.757 4.170 0.000 0.000 0.293 196 I C -0.332 175.907 176.117 0.203 0.000 0.992 196 I CA -0.756 60.619 61.300 0.125 0.000 1.149 196 I CB 2.134 40.179 38.000 0.076 0.000 1.315 196 I HN 0.781 nan 8.210 nan 0.000 0.446 197 T N 0.962 115.684 114.554 0.280 0.000 2.888 197 T HA 0.744 5.094 4.350 0.000 0.000 0.284 197 T C -0.400 174.420 174.700 0.201 0.000 1.017 197 T CA -0.719 61.553 62.100 0.286 0.000 1.022 197 T CB 2.231 71.340 68.868 0.402 0.000 1.013 197 T HN 0.690 nan 8.240 nan 0.000 0.465 198 T N 0.476 115.150 114.554 0.199 0.000 2.827 198 T HA 0.364 4.714 4.350 0.000 0.000 0.328 198 T C -0.456 174.372 174.700 0.213 0.000 1.598 198 T CA -0.713 61.490 62.100 0.172 0.000 1.043 198 T CB 1.429 70.379 68.868 0.136 0.000 1.447 198 T HN 0.537 nan 8.240 nan 0.000 0.491 199 N N 1.204 120.002 118.700 0.163 0.000 2.282 199 N HA 0.136 4.876 4.740 0.000 0.000 0.185 199 N C -0.422 175.218 175.510 0.217 0.000 1.099 199 N CA 0.095 53.231 53.050 0.142 0.000 0.878 199 N CB 0.334 38.859 38.487 0.063 0.000 0.993 199 N HN 0.662 nan 8.380 nan 0.000 0.481 200 D N 0.872 121.391 120.400 0.198 0.000 2.325 200 D HA 0.058 4.698 4.640 0.000 0.000 0.251 200 D C 0.614 176.976 176.300 0.103 0.000 1.196 200 D CA -0.181 53.900 54.000 0.135 0.000 0.866 200 D CB 0.831 41.671 40.800 0.066 0.000 1.101 200 D HN -0.099 nan 8.370 nan 0.000 0.476 201 D N 2.814 123.294 120.400 0.133 0.000 2.104 201 D HA -0.157 4.483 4.640 0.000 0.000 0.194 201 D C 1.095 177.344 176.300 -0.086 0.000 0.994 201 D CA 1.048 55.072 54.000 0.039 0.000 0.830 201 D CB 0.080 40.944 40.800 0.106 0.000 0.959 201 D HN 0.512 nan 8.370 nan 0.000 0.452 202 D N -0.182 120.203 120.400 -0.024 0.000 2.097 202 D HA -0.107 4.533 4.640 0.000 0.000 0.195 202 D C 2.104 178.378 176.300 -0.044 0.000 0.989 202 D CA 0.313 54.296 54.000 -0.029 0.000 0.827 202 D CB -0.377 40.420 40.800 -0.005 0.000 0.966 202 D HN 0.055 nan 8.370 nan 0.000 0.456 203 L N 0.883 122.087 121.223 -0.033 0.000 2.042 203 L HA -0.124 4.217 4.340 0.000 0.000 0.210 203 L C 2.232 179.065 176.870 -0.063 0.000 1.076 203 L CA 1.570 56.394 54.840 -0.027 0.000 0.749 203 L CB -0.958 41.099 42.059 -0.003 0.000 0.893 203 L HN -0.015 nan 8.230 nan 0.000 0.432 204 A N -0.918 121.812 122.820 -0.150 0.000 1.883 204 A HA -0.213 4.107 4.320 0.000 0.000 0.217 204 A C 2.462 179.951 177.584 -0.158 0.000 1.186 204 A CA 2.127 54.022 52.037 -0.237 0.000 0.624 204 A CB -1.125 17.449 19.000 -0.709 0.000 0.822 204 A HN 0.490 nan 8.150 nan 0.000 0.444 205 A N -0.410 122.322 122.820 -0.148 0.000 1.877 205 A HA -0.180 4.140 4.320 0.000 0.000 0.216 205 A C 2.091 179.647 177.584 -0.047 0.000 1.186 205 A CA 2.464 54.451 52.037 -0.083 0.000 0.620 205 A CB -0.446 18.515 19.000 -0.064 0.000 0.822 205 A HN 0.424 nan 8.150 nan 0.000 0.443 206 K N -0.304 120.073 120.400 -0.038 0.000 2.097 206 K HA -0.035 4.285 4.320 0.000 0.000 0.206 206 K C 1.916 178.515 176.600 -0.002 0.000 1.049 206 K CA 1.914 58.189 56.287 -0.019 0.000 0.933 206 K CB -0.503 31.990 32.500 -0.012 0.000 0.717 206 K HN 0.524 nan 8.250 nan 0.000 0.442 207 M N -0.212 119.390 119.600 0.003 0.000 2.080 207 M HA -0.164 4.316 4.480 0.000 0.000 0.260 207 M C 2.162 178.488 176.300 0.043 0.000 1.068 207 M CA 1.789 57.111 55.300 0.037 0.000 1.109 207 M CB -0.196 32.423 32.600 0.032 0.000 1.342 207 M HN 0.058 nan 8.290 nan 0.000 0.405 208 R N -0.140 120.368 120.500 0.015 0.000 2.092 208 R HA -0.134 4.206 4.340 0.000 0.000 0.231 208 R C 2.150 178.457 176.300 0.012 0.000 1.119 208 R CA 1.076 57.189 56.100 0.022 0.000 0.970 208 R CB -0.596 29.707 30.300 0.004 0.000 0.864 208 R HN 0.261 nan 8.270 nan 0.000 0.440 209 L N 1.195 122.412 121.223 -0.010 0.000 1.994 209 L HA -0.144 4.196 4.340 0.000 0.000 0.208 209 L C 1.916 178.764 176.870 -0.038 0.000 1.071 209 L CA 1.728 56.548 54.840 -0.033 0.000 0.745 209 L CB -0.446 41.588 42.059 -0.041 0.000 0.892 209 L HN 0.116 nan 8.230 nan 0.000 0.431 210 L N -0.694 120.514 121.223 -0.025 0.000 2.141 210 L HA -0.164 4.177 4.340 0.000 0.000 0.209 210 L C 2.772 179.665 176.870 0.038 0.000 1.094 210 L CA 1.286 56.093 54.840 -0.054 0.000 0.763 210 L CB -0.599 41.471 42.059 0.018 0.000 0.908 210 L HN 0.352 nan 8.230 nan 0.000 0.437 211 R N 0.813 121.381 120.500 0.114 0.000 2.081 211 R HA -0.097 4.243 4.340 0.000 0.000 0.235 211 R C 1.350 177.721 176.300 0.118 0.000 1.131 211 R CA 1.337 57.541 56.100 0.173 0.000 0.960 211 R CB -0.251 30.150 30.300 0.168 0.000 0.856 211 R HN 0.327 nan 8.270 nan 0.000 0.436 212 G N 0.569 109.406 108.800 0.062 0.000 3.939 212 G HA2 0.059 4.019 3.960 0.000 0.000 0.268 212 G HA3 0.059 4.019 3.960 0.000 0.000 0.268 212 G C -0.338 174.585 174.900 0.037 0.000 1.172 212 G CA -0.354 44.776 45.100 0.049 0.000 1.614 212 G HN 0.345 nan 8.290 nan 0.000 0.639 213 Q N -0.692 119.131 119.800 0.039 0.000 2.439 213 Q HA -0.268 4.072 4.340 0.000 0.000 0.247 213 Q C 1.582 177.632 176.000 0.084 0.000 0.899 213 Q CA 1.316 57.156 55.803 0.063 0.000 1.201 213 Q CB -1.854 27.007 28.738 0.204 0.000 1.608 213 Q HN 1.656 nan 8.270 nan 0.000 0.563 214 G N 0.165 108.944 108.800 -0.035 0.000 2.155 214 G HA2 -0.366 3.594 3.960 0.000 0.000 0.257 214 G HA3 -0.366 3.594 3.960 0.000 0.000 0.257 214 G C 0.116 174.968 174.900 -0.080 0.000 0.983 214 G CA 0.720 45.795 45.100 -0.042 0.000 0.676 214 G HN 0.400 nan 8.290 nan 0.000 0.528 215 M N 1.308 120.768 119.600 -0.233 0.000 2.211 215 M HA 0.322 4.803 4.480 0.000 0.000 0.356 215 M C 0.074 176.164 176.300 -0.350 0.000 1.216 215 M CA -0.544 54.354 55.300 -0.670 0.000 1.134 215 M CB 0.528 32.657 32.600 -0.785 0.000 1.564 215 M HN 0.154 nan 8.290 nan 0.000 0.463 216 D N 6.569 126.791 120.400 -0.296 0.000 2.371 216 D HA 0.099 4.739 4.640 0.000 0.000 0.256 216 D C -1.767 174.454 176.300 -0.131 0.000 1.193 216 D CA -1.647 52.282 54.000 -0.119 0.000 0.881 216 D CB 1.186 41.989 40.800 0.005 0.000 1.143 216 D HN 0.357 nan 8.370 nan 0.000 0.473 217 P HA -0.058 nan 4.420 nan 0.000 0.226 217 P C 0.215 177.470 177.300 -0.074 0.000 1.153 217 P CA 0.682 63.731 63.100 -0.084 0.000 0.777 217 P CB 0.412 32.079 31.700 -0.055 0.000 0.794 218 N N -0.561 118.101 118.700 -0.064 0.000 2.187 218 N HA 0.067 4.807 4.740 0.000 0.000 0.212 218 N C 0.333 175.803 175.510 -0.067 0.000 1.152 218 N CA 0.041 53.056 53.050 -0.058 0.000 0.872 218 N CB 0.814 39.275 38.487 -0.044 0.000 1.025 218 N HN 0.173 nan 8.380 nan 0.000 0.514 219 R N 1.080 121.536 120.500 -0.074 0.000 2.855 219 R HA 0.200 4.541 4.340 0.000 0.000 0.261 219 R C -0.839 175.416 176.300 -0.074 0.000 1.826 219 R CA -0.640 55.422 56.100 -0.063 0.000 1.435 219 R CB 0.482 30.742 30.300 -0.065 0.000 1.383 219 R HN -0.133 nan 8.270 nan 0.000 0.583 220 R N 2.472 122.872 120.500 -0.167 0.000 2.640 220 R HA -0.050 4.290 4.340 0.000 0.000 0.270 220 R C -0.454 175.661 176.300 -0.309 0.000 1.024 220 R CA 1.185 57.044 56.100 -0.401 0.000 1.085 220 R CB 0.119 30.073 30.300 -0.578 0.000 0.963 220 R HN 0.648 nan 8.270 nan 0.000 0.426 221 Y N -0.359 119.951 120.300 0.017 0.000 4.936 221 Y HA -0.276 4.274 4.550 -0.000 0.000 0.266 221 Y C -0.541 175.548 175.900 0.316 0.000 0.909 221 Y CA 1.262 59.480 58.100 0.197 0.000 1.828 221 Y CB -2.178 36.408 38.460 0.210 0.000 1.283 221 Y HN 0.675 nan 8.280 nan 0.000 0.511 222 W N 1.768 123.024 121.300 -0.075 0.000 2.475 222 W HA 0.592 5.252 4.660 -0.000 0.000 0.317 222 W C -1.346 175.016 176.519 -0.262 0.000 1.046 222 W CA -0.979 56.372 57.345 0.009 0.000 1.215 222 W CB 0.865 30.311 29.460 -0.023 0.000 1.335 222 W HN -0.173 nan 8.180 nan 0.000 0.471 223 F N 7.514 127.137 119.950 -0.545 0.000 2.366 223 F HA 0.270 4.797 4.527 0.000 0.000 0.366 223 F C -1.320 174.230 175.800 -0.417 0.000 1.096 223 F CA -2.559 55.222 58.000 -0.364 0.000 1.060 223 F CB 0.893 39.719 39.000 -0.290 0.000 1.282 223 F HN 0.169 nan 8.300 nan 0.000 0.450 224 P HA 0.049 nan 4.420 nan 0.000 0.235 224 P C 0.119 177.398 177.300 -0.035 0.000 1.177 224 P CA 1.048 64.133 63.100 -0.024 0.000 0.785 224 P CB 0.923 32.667 31.700 0.074 0.000 0.885 225 I N -5.318 115.223 120.570 -0.048 0.000 3.354 225 I HA 0.490 4.661 4.170 0.000 0.000 0.316 225 I C -1.091 174.964 176.117 -0.103 0.000 1.182 225 I CA -1.703 59.553 61.300 -0.074 0.000 0.942 225 I CB 2.191 40.139 38.000 -0.086 0.000 1.299 225 I HN -0.497 nan 8.210 nan 0.000 0.473 226 V N 1.816 121.633 119.914 -0.161 0.000 2.432 226 V HA 0.710 4.830 4.120 0.000 0.000 0.275 226 V C 0.694 176.532 176.094 -0.427 0.000 1.043 226 V CA 0.389 62.548 62.300 -0.235 0.000 0.925 226 V CB 0.460 32.159 31.823 -0.207 0.000 0.985 226 V HN 0.996 nan 8.190 nan 0.000 0.466 227 G N 3.171 111.683 108.800 -0.480 0.000 3.262 227 G HA2 0.806 4.766 3.960 0.000 0.000 0.229 227 G HA3 0.806 4.766 3.960 0.000 0.000 0.229 227 G C -1.535 172.784 174.900 -0.969 0.000 1.280 227 G CA -0.492 44.131 45.100 -0.795 0.000 0.951 227 G HN 0.373 nan 8.290 nan 0.000 0.589 228 F N -1.234 118.556 119.950 -0.267 0.000 2.650 228 F HA 0.500 5.027 4.527 0.000 0.000 0.320 228 F C -0.202 175.406 175.800 -0.321 0.000 1.091 228 F CA -1.434 56.273 58.000 -0.488 0.000 0.962 228 F CB 1.971 40.249 39.000 -1.203 0.000 1.363 228 F HN 0.295 nan 8.300 nan 0.000 0.482 229 N N 0.834 119.503 118.700 -0.051 0.000 2.817 229 N HA 0.154 4.894 4.740 0.000 0.000 0.234 229 N C -1.196 174.495 175.510 0.301 0.000 1.066 229 N CA -0.113 52.997 53.050 0.101 0.000 0.926 229 N CB -0.125 38.429 38.487 0.112 0.000 1.176 229 N HN 0.447 nan 8.380 nan 0.000 0.506 230 Y N 1.360 121.748 120.300 0.146 0.000 2.696 230 Y HA 0.356 4.906 4.550 0.000 0.000 0.260 230 Y C 0.365 176.324 175.900 0.098 0.000 1.165 230 Y CA -0.663 57.502 58.100 0.110 0.000 1.189 230 Y CB -0.002 38.520 38.460 0.105 0.000 1.180 230 Y HN 0.194 nan 8.280 nan 0.000 0.538 231 R N 0.638 121.286 120.500 0.246 0.000 2.490 231 R HA 0.300 4.640 4.340 0.000 0.000 0.280 231 R C 0.303 176.698 176.300 0.158 0.000 1.077 231 R CA -0.337 55.871 56.100 0.179 0.000 1.065 231 R CB 1.045 31.434 30.300 0.148 0.000 1.003 231 R HN 0.187 nan 8.270 nan 0.000 0.470 232 M N 1.637 121.330 119.600 0.154 0.000 2.255 232 M HA 0.129 4.609 4.480 0.000 0.000 0.336 232 M C 0.039 176.427 176.300 0.147 0.000 1.135 232 M CA -0.045 55.348 55.300 0.156 0.000 1.145 232 M CB 1.219 33.933 32.600 0.190 0.000 1.473 232 M HN 0.761 nan 8.290 nan 0.000 0.462 233 T N 0.180 114.813 114.554 0.131 0.000 2.902 233 T HA 0.242 4.592 4.350 0.000 0.000 0.280 233 T C 0.594 175.378 174.700 0.140 0.000 0.992 233 T CA -0.740 61.434 62.100 0.124 0.000 1.015 233 T CB 0.908 69.833 68.868 0.095 0.000 1.044 233 T HN 0.823 nan 8.240 nan 0.000 0.520 234 N N 0.060 118.860 118.700 0.167 0.000 2.309 234 N HA -0.001 4.739 4.740 0.000 0.000 0.182 234 N C 1.578 177.165 175.510 0.129 0.000 1.018 234 N CA 0.941 54.124 53.050 0.222 0.000 0.876 234 N CB -0.593 38.078 38.487 0.307 0.000 0.972 234 N HN 0.701 nan 8.380 nan 0.000 0.434 235 I N 0.181 120.794 120.570 0.071 0.000 2.202 235 I HA -0.259 3.911 4.170 0.000 0.000 0.242 235 I C 2.195 178.265 176.117 -0.079 0.000 1.091 235 I CA 0.964 62.250 61.300 -0.023 0.000 1.368 235 I CB -0.251 37.752 38.000 0.004 0.000 1.058 235 I HN 0.229 nan 8.210 nan 0.000 0.410 236 Q N 0.585 120.373 119.800 -0.020 0.000 2.061 236 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 236 Q C 2.414 178.333 176.000 -0.136 0.000 0.984 236 Q CA 2.148 57.925 55.803 -0.043 0.000 0.846 236 Q CB -0.349 28.420 28.738 0.052 0.000 0.902 236 Q HN 0.581 nan 8.270 nan 0.000 0.421 237 A N 0.742 123.540 122.820 -0.037 0.000 1.933 237 A HA -0.150 4.170 4.320 0.000 0.000 0.218 237 A C 2.261 179.658 177.584 -0.311 0.000 1.175 237 A CA 1.588 53.589 52.037 -0.060 0.000 0.628 237 A CB -0.885 18.264 19.000 0.248 0.000 0.814 237 A HN 0.423 nan 8.150 nan 0.000 0.444 238 A N 0.099 122.703 122.820 -0.360 0.000 1.883 238 A HA -0.116 4.205 4.320 0.000 0.000 0.217 238 A C 2.108 179.446 177.584 -0.410 0.000 1.186 238 A CA 1.641 53.239 52.037 -0.731 0.000 0.624 238 A CB -0.612 17.812 19.000 -0.960 0.000 0.822 238 A HN 0.518 nan 8.150 nan 0.000 0.444 239 I N -0.489 119.864 120.570 -0.362 0.000 2.353 239 I HA -0.135 4.035 4.170 0.000 0.000 0.248 239 I C 2.672 178.522 176.117 -0.446 0.000 1.119 239 I CA 0.972 62.084 61.300 -0.314 0.000 1.417 239 I CB -0.632 37.227 38.000 -0.235 0.000 1.078 239 I HN 0.383 nan 8.210 nan 0.000 0.421 240 G N 1.203 109.559 108.800 -0.741 0.000 2.418 240 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 240 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 240 G C 1.674 175.872 174.900 -1.169 0.000 1.158 240 G CA 0.521 44.849 45.100 -1.288 0.000 0.771 240 G HN 0.251 nan 8.290 nan 0.000 0.545 241 L N 1.256 121.945 121.223 -0.890 0.000 2.046 241 L HA 0.170 4.510 4.340 0.000 0.000 0.208 241 L C 3.051 179.914 176.870 -0.012 0.000 1.077 241 L CA 2.142 56.842 54.840 -0.233 0.000 0.747 241 L CB -0.564 41.536 42.059 0.068 0.000 0.896 241 L HN 0.219 nan 8.230 nan 0.000 0.432 242 A N -1.286 121.525 122.820 -0.015 0.000 1.933 242 A HA -0.205 4.115 4.320 0.000 0.000 0.218 242 A C 2.178 179.720 177.584 -0.071 0.000 1.175 242 A CA 1.552 53.546 52.037 -0.072 0.000 0.628 242 A CB -0.503 18.339 19.000 -0.263 0.000 0.814 242 A HN 0.614 nan 8.150 nan 0.000 0.444 243 Q N -1.044 118.682 119.800 -0.123 0.000 2.084 243 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 243 Q C 2.099 178.111 176.000 0.020 0.000 0.978 243 Q CA 1.363 57.141 55.803 -0.043 0.000 0.844 243 Q CB -0.488 28.138 28.738 -0.188 0.000 0.898 243 Q HN 0.575 nan 8.270 nan 0.000 0.426 244 L N 1.689 122.889 121.223 -0.038 0.000 2.083 244 L HA -0.153 4.187 4.340 0.000 0.000 0.209 244 L C 1.771 178.637 176.870 -0.008 0.000 1.083 244 L CA 1.741 56.579 54.840 -0.003 0.000 0.752 244 L CB -0.447 41.694 42.059 0.138 0.000 0.899 244 L HN 0.158 nan 8.230 nan 0.000 0.433 245 E N -0.608 119.611 120.200 0.032 0.000 2.204 245 E HA -0.173 4.178 4.350 0.000 0.000 0.195 245 E C 1.279 177.883 176.600 0.006 0.000 0.990 245 E CA 0.898 57.318 56.400 0.033 0.000 0.821 245 E CB -0.039 29.693 29.700 0.053 0.000 0.750 245 E HN 0.491 nan 8.360 nan 0.000 0.477 246 R N 0.289 120.796 120.500 0.013 0.000 2.586 246 R HA 0.132 4.472 4.340 0.000 0.000 0.336 246 R C 1.602 177.908 176.300 0.009 0.000 1.060 246 R CA -0.147 55.917 56.100 -0.059 0.000 1.079 246 R CB 0.579 30.755 30.300 -0.207 0.000 1.317 246 R HN -0.009 nan 8.270 nan 0.000 0.568 247 V N 1.320 121.283 119.914 0.081 0.000 2.282 247 V HA -0.311 3.809 4.120 0.000 0.000 0.249 247 V C 1.420 177.584 176.094 0.117 0.000 1.057 247 V CA 2.230 64.595 62.300 0.108 0.000 1.032 247 V CB -0.033 31.700 31.823 -0.150 0.000 0.645 247 V HN 0.340 nan 8.190 nan 0.000 0.447 248 D N -0.632 119.810 120.400 0.070 0.000 2.144 248 D HA -0.167 4.473 4.640 0.000 0.000 0.199 248 D C 2.152 178.476 176.300 0.041 0.000 0.984 248 D CA 1.549 55.598 54.000 0.082 0.000 0.834 248 D CB -0.109 40.733 40.800 0.071 0.000 0.955 248 D HN 0.579 nan 8.370 nan 0.000 0.465 249 E N -0.207 119.971 120.200 -0.038 0.000 2.072 249 E HA -0.138 4.212 4.350 0.000 0.000 0.191 249 E C 2.076 178.630 176.600 -0.077 0.000 0.985 249 E CA 0.780 57.120 56.400 -0.099 0.000 0.801 249 E CB -0.121 29.447 29.700 -0.221 0.000 0.750 249 E HN 0.401 nan 8.360 nan 0.000 0.452 250 H N -0.116 118.980 119.070 0.044 0.000 2.387 250 H HA -0.047 4.509 4.556 0.000 0.000 0.299 250 H C 2.169 177.554 175.328 0.095 0.000 1.090 250 H CA 1.032 57.121 56.048 0.068 0.000 1.332 250 H CB -0.221 29.586 29.762 0.074 0.000 1.386 250 H HN 0.174 nan 8.280 nan 0.000 0.516 251 L N -0.075 121.279 121.223 0.219 0.000 2.056 251 L HA -0.116 4.224 4.340 0.000 0.000 0.207 251 L C 2.828 179.776 176.870 0.129 0.000 1.078 251 L CA 0.908 55.864 54.840 0.195 0.000 0.749 251 L CB -0.440 41.736 42.059 0.194 0.000 0.901 251 L HN 0.200 nan 8.230 nan 0.000 0.433 252 A N -0.065 122.801 122.820 0.076 0.000 1.933 252 A HA -0.170 4.150 4.320 0.000 0.000 0.218 252 A C 2.493 180.065 177.584 -0.021 0.000 1.175 252 A CA 1.658 53.706 52.037 0.019 0.000 0.628 252 A CB -0.628 18.369 19.000 -0.005 0.000 0.814 252 A HN 0.415 nan 8.150 nan 0.000 0.444 253 A N -0.442 122.380 122.820 0.003 0.000 1.933 253 A HA -0.138 4.182 4.320 0.000 0.000 0.218 253 A C 2.243 179.807 177.584 -0.032 0.000 1.175 253 A CA 1.571 53.595 52.037 -0.022 0.000 0.628 253 A CB -0.391 18.637 19.000 0.048 0.000 0.814 253 A HN 0.532 nan 8.150 nan 0.000 0.444 254 R N -0.940 119.589 120.500 0.049 0.000 2.090 254 R HA -0.064 4.276 4.340 0.000 0.000 0.228 254 R C 2.213 178.500 176.300 -0.023 0.000 1.110 254 R CA 1.272 57.410 56.100 0.062 0.000 0.973 254 R CB -0.175 30.238 30.300 0.188 0.000 0.869 254 R HN 0.753 nan 8.270 nan 0.000 0.440 255 E N 0.584 120.771 120.200 -0.022 0.000 2.110 255 E HA -0.216 4.134 4.350 0.000 0.000 0.193 255 E C 2.004 178.456 176.600 -0.247 0.000 0.988 255 E CA 1.054 57.403 56.400 -0.084 0.000 0.804 255 E CB 0.132 29.811 29.700 -0.035 0.000 0.745 255 E HN 0.148 nan 8.360 nan 0.000 0.458 256 R N -0.151 120.149 120.500 -0.332 0.000 2.080 256 R HA -0.148 4.192 4.340 0.000 0.000 0.236 256 R C 2.350 178.089 176.300 -0.935 0.000 1.137 256 R CA 1.580 57.275 56.100 -0.674 0.000 0.943 256 R CB -0.293 29.598 30.300 -0.682 0.000 0.846 256 R HN 0.117 nan 8.270 nan 0.000 0.431 257 V N 0.195 119.779 119.914 -0.550 0.000 2.287 257 V HA -0.249 3.871 4.120 0.000 0.000 0.248 257 V C 2.339 178.326 176.094 -0.178 0.000 1.053 257 V CA 1.766 63.918 62.300 -0.247 0.000 1.027 257 V CB -0.261 31.524 31.823 -0.062 0.000 0.646 257 V HN 0.199 nan 8.190 nan 0.000 0.447 258 V N 0.782 120.570 119.914 -0.210 0.000 2.343 258 V HA -0.207 3.914 4.120 0.000 0.000 0.247 258 V C 2.655 178.590 176.094 -0.266 0.000 1.051 258 V CA 2.189 64.314 62.300 -0.291 0.000 1.036 258 V CB -1.519 30.007 31.823 -0.496 0.000 0.654 258 V HN 0.620 nan 8.190 nan 0.000 0.451 259 G N -0.933 107.687 108.800 -0.301 0.000 2.440 259 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 259 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 259 G C 1.299 176.123 174.900 -0.127 0.000 1.154 259 G CA 0.854 45.811 45.100 -0.238 0.000 0.767 259 G HN 0.495 nan 8.290 nan 0.000 0.552 260 W N 0.132 121.317 121.300 -0.192 0.000 2.355 260 W HA 0.004 4.664 4.660 0.000 0.000 0.309 260 W C 2.335 178.691 176.519 -0.271 0.000 1.206 260 W CA 0.587 57.788 57.345 -0.241 0.000 1.284 260 W CB -1.343 27.925 29.460 -0.320 0.000 1.145 260 W HN 0.264 nan 8.180 nan 0.000 0.502 261 Y N 0.902 121.119 120.300 -0.138 0.000 2.145 261 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 261 Y C 2.540 178.327 175.900 -0.189 0.000 1.145 261 Y CA 1.824 59.728 58.100 -0.328 0.000 1.148 261 Y CB -0.911 36.954 38.460 -0.992 0.000 0.981 261 Y HN -0.033 nan 8.280 nan 0.000 0.507 262 E N 0.132 120.338 120.200 0.009 0.000 2.110 262 E HA -0.246 4.104 4.350 0.000 0.000 0.193 262 E C 2.032 178.668 176.600 0.059 0.000 0.988 262 E CA 1.473 57.912 56.400 0.065 0.000 0.804 262 E CB -0.429 29.300 29.700 0.049 0.000 0.745 262 E HN 0.740 nan 8.360 nan 0.000 0.458 263 Q N 0.774 120.604 119.800 0.049 0.000 2.436 263 Q HA -0.054 4.287 4.340 0.000 0.000 0.209 263 Q C 1.213 177.238 176.000 0.042 0.000 0.965 263 Q CA 1.045 56.879 55.803 0.051 0.000 0.910 263 Q CB 0.005 28.782 28.738 0.067 0.000 0.980 263 Q HN 0.069 nan 8.270 nan 0.000 0.491 264 K N -0.049 120.375 120.400 0.040 0.000 2.373 264 K HA 0.249 4.569 4.320 0.000 0.000 0.200 264 K C 1.589 178.215 176.600 0.043 0.000 1.054 264 K CA -0.275 56.025 56.287 0.022 0.000 1.065 264 K CB 0.525 33.015 32.500 -0.017 0.000 0.886 264 K HN 0.104 nan 8.250 nan 0.000 0.546 265 L N 0.914 122.180 121.223 0.072 0.000 2.187 265 L HA -0.167 4.173 4.340 0.000 0.000 0.213 265 L C 2.343 179.253 176.870 0.066 0.000 1.100 265 L CA 1.425 56.318 54.840 0.090 0.000 0.765 265 L CB -0.753 41.381 42.059 0.126 0.000 0.904 265 L HN 0.236 nan 8.230 nan 0.000 0.437 266 A N 0.212 123.062 122.820 0.050 0.000 2.024 266 A HA -0.213 4.107 4.320 0.000 0.000 0.220 266 A C 2.265 179.868 177.584 0.032 0.000 1.164 266 A CA 1.149 53.210 52.037 0.039 0.000 0.643 266 A CB -0.441 18.577 19.000 0.031 0.000 0.806 266 A HN 0.403 nan 8.150 nan 0.000 0.451 267 R N -0.504 120.013 120.500 0.029 0.000 2.159 267 R HA -0.064 4.276 4.340 0.000 0.000 0.237 267 R C 1.504 177.820 176.300 0.027 0.000 1.131 267 R CA 1.341 57.453 56.100 0.021 0.000 0.982 267 R CB -0.461 29.848 30.300 0.014 0.000 0.868 267 R HN 0.517 nan 8.270 nan 0.000 0.453 268 L N -0.266 120.981 121.223 0.039 0.000 2.477 268 L HA 0.143 4.484 4.340 0.000 0.000 0.220 268 L C 1.346 178.239 176.870 0.038 0.000 1.106 268 L CA 0.336 55.201 54.840 0.042 0.000 0.851 268 L CB -0.515 41.578 42.059 0.057 0.000 0.994 268 L HN 0.361 nan 8.230 nan 0.000 0.462 269 G N 2.137 110.960 108.800 0.038 0.000 2.564 269 G HA2 -0.423 3.538 3.960 0.000 0.000 0.273 269 G HA3 -0.423 3.538 3.960 0.000 0.000 0.273 269 G C 0.482 175.405 174.900 0.038 0.000 1.242 269 G CA 0.433 45.553 45.100 0.035 0.000 0.951 269 G HN 0.531 nan 8.290 nan 0.000 0.564 270 N N 0.806 119.525 118.700 0.032 0.000 2.515 270 N HA 0.017 4.757 4.740 0.000 0.000 0.191 270 N C 1.740 177.270 175.510 0.032 0.000 1.182 270 N CA 1.162 54.231 53.050 0.032 0.000 0.879 270 N CB -0.199 38.304 38.487 0.026 0.000 0.984 270 N HN 0.717 nan 8.380 nan 0.000 0.453 271 R N -0.189 120.332 120.500 0.034 0.000 2.237 271 R HA 0.028 4.368 4.340 0.000 0.000 0.219 271 R C 0.318 176.640 176.300 0.038 0.000 1.080 271 R CA 0.893 57.013 56.100 0.033 0.000 0.995 271 R CB -0.014 30.304 30.300 0.031 0.000 0.875 271 R HN 0.345 nan 8.270 nan 0.000 0.462 272 V N -4.413 115.529 119.914 0.045 0.000 3.188 272 V HA 0.470 4.591 4.120 0.000 0.000 0.305 272 V C -0.671 175.455 176.094 0.054 0.000 1.232 272 V CA -1.035 61.295 62.300 0.050 0.000 1.043 272 V CB 2.342 34.200 31.823 0.058 0.000 1.068 272 V HN -0.232 nan 8.190 nan 0.000 0.439 273 T N 2.812 117.399 114.554 0.056 0.000 2.770 273 T HA 0.465 4.815 4.350 0.000 0.000 0.283 273 T C -0.198 174.538 174.700 0.059 0.000 0.988 273 T CA -0.624 61.511 62.100 0.057 0.000 0.957 273 T CB 1.053 69.950 68.868 0.049 0.000 0.930 273 T HN 1.088 nan 8.240 nan 0.000 0.443 274 K N 3.823 124.262 120.400 0.065 0.000 2.258 274 K HA 0.336 4.656 4.320 0.000 0.000 0.264 274 K C -2.465 174.147 176.600 0.020 0.000 1.007 274 K CA -1.543 54.762 56.287 0.030 0.000 0.941 274 K CB 0.084 32.649 32.500 0.107 0.000 0.966 274 K HN 0.193 nan 8.250 nan 0.000 0.480 275 P HA -0.050 nan 4.420 nan 0.000 0.266 275 P C -0.986 176.422 177.300 0.180 0.000 1.215 275 P CA 0.189 63.344 63.100 0.092 0.000 0.763 275 P CB 0.269 31.991 31.700 0.037 0.000 0.806 276 H N 3.211 122.344 119.070 0.106 0.000 2.803 276 H HA 0.206 4.762 4.556 0.000 0.000 0.330 276 H C -0.607 174.819 175.328 0.164 0.000 1.057 276 H CA 0.090 56.196 56.048 0.097 0.000 1.458 276 H CB 0.347 30.121 29.762 0.020 0.000 1.470 276 H HN 0.036 nan 8.280 nan 0.000 0.560 277 V N 5.731 125.381 119.914 -0.440 0.000 2.311 277 V HA 0.400 4.521 4.120 0.000 0.000 0.275 277 V C 0.409 176.286 176.094 -0.363 0.000 1.022 277 V CA -0.456 61.737 62.300 -0.179 0.000 0.830 277 V CB 0.496 32.334 31.823 0.026 0.000 1.012 277 V HN 1.067 nan 8.190 nan 0.000 0.452 278 A N 5.610 128.347 122.820 -0.138 0.000 2.498 278 A HA 0.434 4.754 4.320 0.000 0.000 0.239 278 A C 0.486 178.065 177.584 -0.008 0.000 1.068 278 A CA -0.102 51.934 52.037 -0.002 0.000 0.766 278 A CB 0.068 19.120 19.000 0.088 0.000 1.003 278 A HN 0.883 nan 8.150 nan 0.000 0.497 279 L N 3.050 124.276 121.223 0.005 0.000 2.998 279 L HA 0.107 4.447 4.340 0.000 0.000 0.234 279 L C 1.246 178.088 176.870 -0.046 0.000 1.350 279 L CA 0.463 55.297 54.840 -0.011 0.000 1.202 279 L CB -0.855 41.203 42.059 -0.001 0.000 1.583 279 L HN 0.985 nan 8.230 nan 0.000 0.456 280 T N -4.220 110.295 114.554 -0.066 0.000 3.023 280 T HA 0.503 4.854 4.350 0.000 0.000 0.253 280 T C 0.781 175.355 174.700 -0.209 0.000 1.038 280 T CA 0.236 62.213 62.100 -0.205 0.000 0.962 280 T CB 1.092 69.834 68.868 -0.210 0.000 1.018 280 T HN 0.444 nan 8.240 nan 0.000 0.521 281 G N 0.881 109.638 108.800 -0.073 0.000 2.345 281 G HA2 0.338 4.298 3.960 0.000 0.000 0.285 281 G HA3 0.338 4.298 3.960 0.000 0.000 0.285 281 G C -1.752 173.164 174.900 0.027 0.000 1.297 281 G CA -1.235 43.845 45.100 -0.034 0.000 0.875 281 G HN 0.368 nan 8.290 nan 0.000 0.506 282 R N 0.165 120.694 120.500 0.048 0.000 2.442 282 R HA 0.369 4.709 4.340 0.000 0.000 0.291 282 R C -0.756 175.621 176.300 0.128 0.000 1.069 282 R CA -0.493 55.667 56.100 0.100 0.000 1.022 282 R CB 0.283 30.645 30.300 0.103 0.000 0.976 282 R HN 0.612 nan 8.270 nan 0.000 0.443 283 H N 5.187 124.278 119.070 0.034 0.000 2.541 283 H HA 0.120 4.676 4.556 0.000 0.000 0.316 283 H C 0.489 175.833 175.328 0.026 0.000 1.043 283 H CA -0.697 55.305 56.048 -0.076 0.000 1.232 283 H CB 1.438 31.044 29.762 -0.260 0.000 1.406 283 H HN 0.472 nan 8.280 nan 0.000 0.469 284 V N 2.874 123.033 119.914 0.407 0.000 3.623 284 V HA 0.147 4.267 4.120 0.000 0.000 0.271 284 V C 0.471 176.871 176.094 0.510 0.000 1.248 284 V CA -0.102 62.441 62.300 0.404 0.000 1.156 284 V CB -1.605 30.418 31.823 0.333 0.000 0.870 284 V HN 0.651 nan 8.190 nan 0.000 0.453 285 F N -0.397 119.863 119.950 0.516 0.000 2.738 285 F HA -0.222 4.305 4.527 0.001 0.000 0.232 285 F C 1.145 177.170 175.800 0.376 0.000 1.025 285 F CA 0.973 59.169 58.000 0.326 0.000 0.895 285 F CB -1.867 37.185 39.000 0.087 0.000 0.839 285 F HN 0.584 nan 8.300 nan 0.000 0.850 286 W N 1.252 122.787 121.300 0.392 0.000 2.338 286 W HA -0.025 4.635 4.660 0.000 0.000 0.304 286 W C 0.950 177.655 176.519 0.310 0.000 1.212 286 W CA 1.530 59.069 57.345 0.325 0.000 1.264 286 W CB 0.133 29.776 29.460 0.306 0.000 1.142 286 W HN 0.102 nan 8.180 nan 0.000 0.512 287 M N -0.420 119.279 119.600 0.165 0.000 2.572 287 M HA 0.144 4.625 4.480 0.000 0.000 0.299 287 M C -1.788 174.547 176.300 0.059 0.000 1.205 287 M CA -1.049 54.154 55.300 -0.162 0.000 0.876 287 M CB 1.642 33.909 32.600 -0.555 0.000 1.728 287 M HN -0.177 nan 8.290 nan 0.000 0.458 288 Y N 1.242 121.448 120.300 -0.158 0.000 2.434 288 Y HA 0.423 4.974 4.550 0.000 0.000 0.341 288 Y C -0.614 175.090 175.900 -0.327 0.000 0.965 288 Y CA 0.057 58.047 58.100 -0.182 0.000 1.205 288 Y CB 0.848 39.019 38.460 -0.482 0.000 1.121 288 Y HN 0.541 nan 8.280 nan 0.000 0.507 289 T N 6.832 121.086 114.554 -0.500 0.000 2.772 289 T HA 0.508 4.858 4.350 0.000 0.000 0.288 289 T C -0.488 174.033 174.700 -0.299 0.000 0.994 289 T CA -0.633 61.165 62.100 -0.504 0.000 0.951 289 T CB 0.404 68.743 68.868 -0.882 0.000 0.933 289 T HN 0.516 nan 8.240 nan 0.000 0.447 290 V N 1.631 121.426 119.914 -0.197 0.000 3.096 290 V HA 0.733 4.853 4.120 0.000 0.000 0.319 290 V C -0.434 175.686 176.094 0.044 0.000 1.103 290 V CA -1.403 60.870 62.300 -0.045 0.000 1.016 290 V CB 1.718 33.529 31.823 -0.020 0.000 1.090 290 V HN 0.726 nan 8.190 nan 0.000 0.449 291 R N 1.972 122.531 120.500 0.100 0.000 2.360 291 R HA 0.585 4.925 4.340 0.000 0.000 0.318 291 R C -0.976 175.365 176.300 0.069 0.000 0.950 291 R CA -0.662 55.509 56.100 0.118 0.000 0.837 291 R CB 1.683 32.074 30.300 0.151 0.000 1.165 291 R HN 0.707 nan 8.270 nan 0.000 0.458 292 L N 1.597 122.853 121.223 0.054 0.000 2.461 292 L HA 0.168 4.508 4.340 0.000 0.000 0.272 292 L C 1.342 178.237 176.870 0.041 0.000 1.197 292 L CA -0.151 54.713 54.840 0.041 0.000 0.836 292 L CB 0.311 42.390 42.059 0.033 0.000 1.105 292 L HN 0.697 nan 8.230 nan 0.000 0.477 293 G N 1.373 110.193 108.800 0.035 0.000 2.313 293 G HA2 0.037 3.997 3.960 0.000 0.000 0.250 293 G HA3 0.037 3.997 3.960 0.000 0.000 0.250 293 G C 0.826 175.742 174.900 0.027 0.000 1.281 293 G CA -0.425 44.693 45.100 0.030 0.000 0.917 293 G HN 0.879 nan 8.290 nan 0.000 0.501 294 E N 2.452 122.668 120.200 0.026 0.000 2.209 294 E HA -0.137 4.213 4.350 0.000 0.000 0.196 294 E C 2.397 179.009 176.600 0.019 0.000 0.993 294 E CA 0.996 57.410 56.400 0.023 0.000 0.819 294 E CB -0.000 29.712 29.700 0.021 0.000 0.745 294 E HN 0.587 nan 8.360 nan 0.000 0.477 295 G N 1.586 110.397 108.800 0.019 0.000 2.559 295 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 295 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 295 G C 0.895 175.805 174.900 0.016 0.000 1.126 295 G CA -0.052 45.058 45.100 0.016 0.000 0.778 295 G HN 0.034 nan 8.290 nan 0.000 0.543 296 L N 0.752 121.986 121.223 0.018 0.000 2.461 296 L HA 0.134 4.474 4.340 0.000 0.000 0.272 296 L C 1.586 178.465 176.870 0.015 0.000 1.197 296 L CA -0.487 54.364 54.840 0.017 0.000 0.836 296 L CB 1.318 43.388 42.059 0.019 0.000 1.105 296 L HN 0.013 nan 8.230 nan 0.000 0.477 297 S N -0.309 115.398 115.700 0.013 0.000 2.421 297 S HA -0.061 4.409 4.470 0.000 0.000 0.224 297 S C 0.876 175.483 174.600 0.012 0.000 1.035 297 S CA 0.382 58.588 58.200 0.011 0.000 0.953 297 S CB 0.095 63.301 63.200 0.010 0.000 0.810 297 S HN 0.815 nan 8.310 nan 0.000 0.497 298 T N 2.586 117.147 114.554 0.013 0.000 2.766 298 T HA 0.326 4.677 4.350 0.000 0.000 0.295 298 T C 0.232 174.941 174.700 0.014 0.000 1.024 298 T CA -0.148 61.959 62.100 0.013 0.000 1.018 298 T CB 0.569 69.445 68.868 0.013 0.000 1.002 298 T HN 0.398 nan 8.240 nan 0.000 0.532 299 T N 1.075 115.638 114.554 0.014 0.000 2.945 299 T HA 0.443 4.793 4.350 0.000 0.000 0.286 299 T C 1.244 175.955 174.700 0.018 0.000 1.025 299 T CA -1.051 61.058 62.100 0.016 0.000 1.039 299 T CB 1.509 70.386 68.868 0.014 0.000 1.068 299 T HN 0.528 nan 8.240 nan 0.000 0.497 300 R N 0.647 121.160 120.500 0.022 0.000 2.080 300 R HA -0.131 4.209 4.340 0.000 0.000 0.236 300 R C 1.232 177.546 176.300 0.023 0.000 1.137 300 R CA 2.114 58.228 56.100 0.023 0.000 0.943 300 R CB -0.981 29.337 30.300 0.031 0.000 0.846 300 R HN 0.767 nan 8.270 nan 0.000 0.431 301 D N 0.309 120.725 120.400 0.028 0.000 2.149 301 D HA -0.188 4.452 4.640 0.000 0.000 0.198 301 D C 1.895 178.207 176.300 0.021 0.000 0.990 301 D CA 1.160 55.178 54.000 0.029 0.000 0.839 301 D CB -0.204 40.613 40.800 0.028 0.000 0.948 301 D HN 0.235 nan 8.370 nan 0.000 0.460 302 Q N 0.663 120.473 119.800 0.017 0.000 2.119 302 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 302 Q C 2.053 178.061 176.000 0.014 0.000 0.972 302 Q CA 0.779 56.591 55.803 0.014 0.000 0.847 302 Q CB -0.237 28.509 28.738 0.013 0.000 0.903 302 Q HN 0.092 nan 8.270 nan 0.000 0.433 303 V N 0.633 120.555 119.914 0.014 0.000 2.392 303 V HA -0.270 3.850 4.120 0.000 0.000 0.249 303 V C 2.205 178.306 176.094 0.011 0.000 1.059 303 V CA 1.769 64.076 62.300 0.013 0.000 1.051 303 V CB -0.587 31.244 31.823 0.013 0.000 0.658 303 V HN 0.415 nan 8.190 nan 0.000 0.455 304 I N -0.378 120.199 120.570 0.011 0.000 2.286 304 I HA -0.260 3.911 4.170 0.000 0.000 0.248 304 I C 2.508 178.632 176.117 0.012 0.000 1.115 304 I CA 1.628 62.934 61.300 0.009 0.000 1.392 304 I CB -0.454 37.553 38.000 0.011 0.000 1.065 304 I HN 0.303 nan 8.210 nan 0.000 0.418 305 K N 0.753 121.161 120.400 0.014 0.000 2.057 305 K HA -0.161 4.159 4.320 0.000 0.000 0.206 305 K C 1.696 178.303 176.600 0.011 0.000 1.050 305 K CA 1.493 57.788 56.287 0.014 0.000 0.935 305 K CB -0.114 32.394 32.500 0.014 0.000 0.715 305 K HN 0.250 nan 8.250 nan 0.000 0.439 306 D N 0.853 121.259 120.400 0.011 0.000 2.117 306 D HA -0.133 4.507 4.640 0.000 0.000 0.198 306 D C 1.891 178.196 176.300 0.009 0.000 0.982 306 D CA 1.018 55.024 54.000 0.009 0.000 0.828 306 D CB -0.213 40.593 40.800 0.009 0.000 0.967 306 D HN 0.118 nan 8.370 nan 0.000 0.464 307 L N 0.540 121.769 121.223 0.010 0.000 2.083 307 L HA -0.173 4.168 4.340 0.000 0.000 0.209 307 L C 2.174 179.050 176.870 0.010 0.000 1.083 307 L CA 1.221 56.067 54.840 0.010 0.000 0.752 307 L CB -0.386 41.681 42.059 0.012 0.000 0.899 307 L HN -0.021 nan 8.230 nan 0.000 0.433 308 D N 0.187 120.593 120.400 0.010 0.000 2.104 308 D HA -0.223 4.417 4.640 0.000 0.000 0.194 308 D C 2.204 178.510 176.300 0.009 0.000 0.994 308 D CA 1.377 55.384 54.000 0.011 0.000 0.830 308 D CB 0.098 40.906 40.800 0.013 0.000 0.959 308 D HN 0.252 nan 8.370 nan 0.000 0.452 309 A N -0.027 122.798 122.820 0.008 0.000 1.986 309 A HA -0.107 4.214 4.320 0.000 0.000 0.220 309 A C 2.078 179.665 177.584 0.004 0.000 1.171 309 A CA 1.029 53.070 52.037 0.006 0.000 0.640 309 A CB -0.705 18.299 19.000 0.006 0.000 0.811 309 A HN 0.426 nan 8.150 nan 0.000 0.451 310 L N -0.962 120.263 121.223 0.004 0.000 2.653 310 L HA 0.251 4.592 4.340 0.000 0.000 0.232 310 L C 1.487 178.357 176.870 0.000 0.000 1.169 310 L CA 0.370 55.211 54.840 0.000 0.000 0.951 310 L CB -0.214 41.845 42.059 -0.000 0.000 1.181 310 L HN 0.556 nan 8.230 nan 0.000 0.460 311 G N 0.712 109.514 108.800 0.004 0.000 2.153 311 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 311 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 311 G C 0.231 175.137 174.900 0.009 0.000 0.994 311 G CA -0.090 45.013 45.100 0.005 0.000 0.698 311 G HN 0.297 nan 8.290 nan 0.000 0.521 312 I N 0.607 121.184 120.570 0.011 0.000 2.339 312 I HA 0.340 4.510 4.170 0.000 0.000 0.290 312 I C 0.334 176.462 176.117 0.019 0.000 0.994 312 I CA -0.627 60.683 61.300 0.017 0.000 1.191 312 I CB 1.632 39.642 38.000 0.017 0.000 1.343 312 I HN 0.098 nan 8.210 nan 0.000 0.458 313 E N 5.135 125.351 120.200 0.025 0.000 2.227 313 E HA 0.433 4.783 4.350 0.000 0.000 0.282 313 E C -0.739 175.868 176.600 0.011 0.000 1.015 313 E CA -0.083 56.329 56.400 0.020 0.000 0.823 313 E CB 1.419 31.136 29.700 0.027 0.000 1.081 313 E HN 0.788 nan 8.360 nan 0.000 0.396 314 S N 3.505 119.201 115.700 -0.007 0.000 2.671 314 S HA 0.784 5.254 4.470 0.000 0.000 0.277 314 S C -0.803 173.766 174.600 -0.051 0.000 1.165 314 S CA -1.151 57.028 58.200 -0.036 0.000 0.822 314 S CB 1.895 65.077 63.200 -0.029 0.000 1.150 314 S HN 0.647 nan 8.310 nan 0.000 0.479 315 R N -1.079 119.364 120.500 -0.095 0.000 2.764 315 R HA 0.795 5.135 4.340 0.000 0.000 0.270 315 R C -3.372 172.849 176.300 -0.132 0.000 1.014 315 R CA -1.958 54.083 56.100 -0.099 0.000 0.904 315 R CB 1.010 31.241 30.300 -0.115 0.000 1.236 315 R HN 0.443 nan 8.270 nan 0.000 0.466 316 P HA 0.097 nan 4.420 nan 0.000 0.276 316 P C -0.225 176.960 177.300 -0.193 0.000 1.244 316 P CA -0.545 62.501 63.100 -0.089 0.000 0.801 316 P CB 0.923 32.633 31.700 0.017 0.000 1.006 317 V N 2.317 122.136 119.914 -0.159 0.000 3.096 317 V HA -0.013 4.107 4.120 0.000 0.000 0.306 317 V C 0.717 176.736 176.094 -0.124 0.000 1.088 317 V CA 0.094 62.267 62.300 -0.211 0.000 1.129 317 V CB -0.832 30.919 31.823 -0.120 0.000 1.014 317 V HN 0.335 nan 8.190 nan 0.000 0.486 318 F N 3.710 123.697 119.950 0.061 0.000 2.500 318 F HA -0.036 4.492 4.527 0.001 0.000 0.409 318 F C 1.078 176.897 175.800 0.030 0.000 0.982 318 F CA 0.370 58.378 58.000 0.013 0.000 1.163 318 F CB -0.716 38.336 39.000 0.087 0.000 0.942 318 F HN 0.476 nan 8.300 nan 0.000 0.535 319 H N 4.179 123.402 119.070 0.255 0.000 2.886 319 H HA 0.130 4.686 4.556 0.000 0.000 0.329 319 H C -1.970 173.428 175.328 0.117 0.000 1.044 319 H CA -2.363 53.766 56.048 0.135 0.000 1.456 319 H CB -0.045 29.765 29.762 0.079 0.000 1.464 319 H HN 0.267 nan 8.280 nan 0.000 0.573 320 P HA -0.088 nan 4.420 nan 0.000 0.263 320 P C 1.299 178.657 177.300 0.096 0.000 1.175 320 P CA 0.047 63.230 63.100 0.139 0.000 0.761 320 P CB 0.641 32.370 31.700 0.050 0.000 0.794 321 M N 2.798 122.476 119.600 0.130 0.000 2.082 321 M HA -0.209 4.271 4.480 0.000 0.000 0.258 321 M C 1.933 178.341 176.300 0.179 0.000 1.069 321 M CA 2.068 57.446 55.300 0.129 0.000 1.102 321 M CB -1.725 30.875 32.600 0.001 0.000 1.336 321 M HN 0.593 nan 8.290 nan 0.000 0.404 322 H N 0.434 119.532 119.070 0.046 0.000 2.567 322 H HA 0.008 4.564 4.556 0.000 0.000 0.276 322 H C 1.567 176.917 175.328 0.037 0.000 1.016 322 H CA 1.130 57.197 56.048 0.033 0.000 1.186 322 H CB -0.937 28.820 29.762 -0.010 0.000 1.351 322 H HN 0.647 nan 8.280 nan 0.000 0.605 323 I N -3.033 117.381 120.570 -0.260 0.000 3.956 323 I HA 0.296 4.466 4.170 0.000 0.000 0.333 323 I C 0.134 176.205 176.117 -0.076 0.000 1.302 323 I CA -0.288 60.885 61.300 -0.210 0.000 1.122 323 I CB 0.241 38.078 38.000 -0.272 0.000 1.013 323 I HN -0.074 nan 8.210 nan 0.000 0.405 324 M N 1.176 120.773 119.600 -0.005 0.000 2.537 324 M HA 0.436 4.916 4.480 0.000 0.000 0.324 324 M C -1.731 174.568 176.300 -0.002 0.000 1.187 324 M CA -1.638 53.667 55.300 0.009 0.000 0.993 324 M CB 1.525 34.155 32.600 0.050 0.000 1.666 324 M HN -0.286 nan 8.290 nan 0.000 0.461 325 P HA -0.131 nan 4.420 nan 0.000 0.216 325 P C -1.589 175.661 177.300 -0.084 0.000 1.154 325 P CA 1.632 64.709 63.100 -0.038 0.000 0.865 325 P CB -1.099 30.575 31.700 -0.044 0.000 0.789 326 P HA -0.107 nan 4.420 nan 0.000 0.222 326 P C 0.310 177.293 177.300 -0.528 0.000 1.147 326 P CA 1.399 64.222 63.100 -0.461 0.000 0.790 326 P CB -0.245 30.997 31.700 -0.763 0.000 0.780 327 Y N -2.863 117.482 120.300 0.075 0.000 2.738 327 Y HA 0.504 5.054 4.550 -0.000 0.000 0.249 327 Y C 1.845 177.711 175.900 -0.056 0.000 1.153 327 Y CA -0.790 57.295 58.100 -0.025 0.000 1.165 327 Y CB -0.722 37.687 38.460 -0.086 0.000 1.235 327 Y HN -0.158 nan 8.280 nan 0.000 0.559 328 A N 0.326 123.227 122.820 0.135 0.000 1.940 328 A HA -0.228 4.092 4.320 0.000 0.000 0.219 328 A C 2.049 179.695 177.584 0.102 0.000 1.176 328 A CA 2.168 54.270 52.037 0.108 0.000 0.631 328 A CB -0.884 18.166 19.000 0.083 0.000 0.814 328 A HN 0.669 nan 8.150 nan 0.000 0.446 329 H N -0.648 118.461 119.070 0.065 0.000 2.543 329 H HA 0.069 4.625 4.556 0.000 0.000 0.286 329 H C 1.293 176.660 175.328 0.064 0.000 1.037 329 H CA 1.173 57.252 56.048 0.053 0.000 1.250 329 H CB -0.514 29.268 29.762 0.033 0.000 1.373 329 H HN 0.461 nan 8.280 nan 0.000 0.580 330 L N 0.832 121.836 121.223 -0.364 0.000 2.607 330 L HA 0.343 4.683 4.340 0.000 0.000 0.228 330 L C 1.153 177.950 176.870 -0.121 0.000 1.123 330 L CA -0.059 54.619 54.840 -0.270 0.000 0.890 330 L CB -0.084 41.779 42.059 -0.327 0.000 1.103 330 L HN 0.181 nan 8.230 nan 0.000 0.468 331 A N 0.909 123.711 122.820 -0.030 0.000 2.531 331 A HA 0.355 4.675 4.320 0.000 0.000 0.236 331 A C 0.627 178.172 177.584 -0.066 0.000 1.062 331 A CA 0.529 52.567 52.037 0.002 0.000 0.760 331 A CB 0.053 19.136 19.000 0.137 0.000 0.995 331 A HN 0.361 nan 8.150 nan 0.000 0.501 332 T N -1.704 112.766 114.554 -0.139 0.000 2.838 332 T HA 0.534 4.884 4.350 0.000 0.000 0.292 332 T C 0.037 174.692 174.700 -0.075 0.000 1.113 332 T CA 0.050 62.090 62.100 -0.100 0.000 1.008 332 T CB 1.520 70.317 68.868 -0.119 0.000 1.259 332 T HN 0.578 nan 8.240 nan 0.000 0.520 333 D N -1.046 119.326 120.400 -0.046 0.000 2.340 333 D HA 0.107 4.747 4.640 0.000 0.000 0.220 333 D C 0.350 176.629 176.300 -0.035 0.000 1.039 333 D CA 0.028 54.014 54.000 -0.023 0.000 0.866 333 D CB -0.050 40.743 40.800 -0.011 0.000 0.913 333 D HN 0.509 nan 8.370 nan 0.000 0.523 334 D N 0.153 120.514 120.400 -0.066 0.000 2.894 334 D HA 0.203 4.843 4.640 0.000 0.000 0.273 334 D C -0.043 176.207 176.300 -0.084 0.000 1.328 334 D CA -0.222 53.741 54.000 -0.062 0.000 0.845 334 D CB -0.145 40.620 40.800 -0.058 0.000 1.072 334 D HN 0.171 nan 8.370 nan 0.000 0.484 335 L N 0.453 121.621 121.223 -0.092 0.000 3.288 335 L HA 0.285 4.625 4.340 0.000 0.000 0.293 335 L C 1.716 178.606 176.870 0.034 0.000 1.294 335 L CA -0.184 54.594 54.840 -0.103 0.000 1.006 335 L CB 0.639 42.449 42.059 -0.416 0.000 1.407 335 L HN -0.188 nan 8.230 nan 0.000 0.592 336 K N 0.371 120.788 120.400 0.029 0.000 2.057 336 K HA -0.087 4.233 4.320 0.000 0.000 0.207 336 K C 1.858 178.495 176.600 0.062 0.000 1.049 336 K CA 1.207 57.525 56.287 0.051 0.000 0.931 336 K CB 0.189 32.705 32.500 0.026 0.000 0.714 336 K HN 0.183 nan 8.250 nan 0.000 0.440 337 I N 1.282 121.880 120.570 0.046 0.000 2.202 337 I HA -0.199 3.971 4.170 0.000 0.000 0.242 337 I C 2.495 178.670 176.117 0.097 0.000 1.091 337 I CA 1.252 62.583 61.300 0.052 0.000 1.368 337 I CB -1.560 36.453 38.000 0.022 0.000 1.058 337 I HN 0.099 nan 8.210 nan 0.000 0.410 338 A N 0.783 123.672 122.820 0.116 0.000 1.873 338 A HA -0.253 4.067 4.320 0.000 0.000 0.218 338 A C 2.290 179.984 177.584 0.184 0.000 1.193 338 A CA 2.021 54.161 52.037 0.172 0.000 0.629 338 A CB -0.801 18.311 19.000 0.186 0.000 0.826 338 A HN 0.485 nan 8.150 nan 0.000 0.447 339 E N -0.483 119.823 120.200 0.177 0.000 2.058 339 E HA -0.130 4.221 4.350 0.000 0.000 0.194 339 E C 2.345 179.008 176.600 0.106 0.000 0.997 339 E CA 1.111 57.588 56.400 0.128 0.000 0.801 339 E CB -0.327 29.445 29.700 0.120 0.000 0.746 339 E HN 0.627 nan 8.360 nan 0.000 0.450 340 A N 0.621 123.501 122.820 0.100 0.000 1.902 340 A HA -0.211 4.109 4.320 0.000 0.000 0.217 340 A C 2.405 180.061 177.584 0.121 0.000 1.181 340 A CA 1.379 53.469 52.037 0.089 0.000 0.623 340 A CB -0.826 18.214 19.000 0.068 0.000 0.818 340 A HN 0.398 nan 8.150 nan 0.000 0.443 341 C N -1.044 118.355 119.300 0.165 0.000 2.440 341 C HA 0.062 4.523 4.460 0.000 0.000 0.278 341 C C 2.933 178.043 174.990 0.200 0.000 1.295 341 C CA 0.335 59.501 59.018 0.245 0.000 1.738 341 C CB -1.630 26.348 27.740 0.397 0.000 1.987 341 C HN 0.701 nan 8.230 nan 0.000 0.492 342 G N 0.426 109.333 108.800 0.179 0.000 2.432 342 G HA2 -0.106 3.855 3.960 0.000 0.000 0.219 342 G HA3 -0.106 3.855 3.960 0.000 0.000 0.219 342 G C 1.624 176.604 174.900 0.133 0.000 1.135 342 G CA 1.232 46.436 45.100 0.173 0.000 0.767 342 G HN 0.414 nan 8.290 nan 0.000 0.550 343 V N 2.202 122.177 119.914 0.101 0.000 2.283 343 V HA -0.101 4.019 4.120 0.000 0.000 0.243 343 V C 2.415 178.551 176.094 0.071 0.000 1.039 343 V CA 2.322 64.664 62.300 0.071 0.000 1.016 343 V CB -0.308 31.548 31.823 0.056 0.000 0.650 343 V HN 0.651 nan 8.190 nan 0.000 0.449 344 D N -0.096 120.355 120.400 0.084 0.000 2.349 344 D HA 0.141 4.781 4.640 0.000 0.000 0.214 344 D C 0.959 177.302 176.300 0.073 0.000 1.063 344 D CA 0.413 54.457 54.000 0.074 0.000 0.847 344 D CB -0.247 40.597 40.800 0.072 0.000 0.933 344 D HN 0.332 nan 8.370 nan 0.000 0.513 345 G N 0.442 109.289 108.800 0.079 0.000 2.390 345 G HA2 0.480 4.440 3.960 0.000 0.000 0.270 345 G HA3 0.480 4.440 3.960 0.000 0.000 0.270 345 G C -1.108 173.754 174.900 -0.064 0.000 1.211 345 G CA -0.513 44.598 45.100 0.019 0.000 0.842 345 G HN 0.234 nan 8.290 nan 0.000 0.519 346 L N 2.218 123.368 121.223 -0.123 0.000 2.441 346 L HA 0.412 4.752 4.340 0.000 0.000 0.270 346 L C -0.877 175.844 176.870 -0.249 0.000 0.973 346 L CA -0.890 53.862 54.840 -0.148 0.000 0.842 346 L CB 1.721 43.734 42.059 -0.076 0.000 1.239 346 L HN 0.403 nan 8.230 nan 0.000 0.406 347 N N 5.885 124.401 118.700 -0.308 0.000 2.472 347 N HA 0.446 5.186 4.740 0.000 0.000 0.277 347 N C -0.939 174.431 175.510 -0.233 0.000 1.081 347 N CA -0.188 52.631 53.050 -0.385 0.000 0.973 347 N CB 1.793 39.998 38.487 -0.469 0.000 1.105 347 N HN 0.543 nan 8.380 nan 0.000 0.470 348 L N 2.764 123.864 121.223 -0.205 0.000 2.331 348 L HA 0.450 4.790 4.340 0.000 0.000 0.275 348 L C -2.109 174.731 176.870 -0.049 0.000 1.022 348 L CA -2.147 52.631 54.840 -0.104 0.000 0.812 348 L CB 1.621 43.579 42.059 -0.168 0.000 1.257 348 L HN 0.162 nan 8.230 nan 0.000 0.435 349 P HA 0.004 nan 4.420 nan 0.000 0.261 349 P C -1.026 176.346 177.300 0.121 0.000 1.183 349 P CA 0.363 63.516 63.100 0.088 0.000 0.761 349 P CB 0.322 32.085 31.700 0.104 0.000 0.785 350 T N 2.845 117.438 114.554 0.066 0.000 3.186 350 T HA 0.503 4.853 4.350 0.000 0.000 0.320 350 T C -0.805 173.955 174.700 0.100 0.000 0.955 350 T CA -0.711 61.433 62.100 0.074 0.000 1.030 350 T CB 0.366 69.281 68.868 0.078 0.000 1.013 350 T HN 0.642 nan 8.240 nan 0.000 0.454 351 H N -0.385 118.742 119.070 0.096 0.000 3.037 351 H HA 0.740 5.296 4.556 0.000 0.000 0.336 351 H C 0.770 176.160 175.328 0.103 0.000 1.323 351 H CA -0.656 55.452 56.048 0.099 0.000 1.159 351 H CB 0.518 30.327 29.762 0.079 0.000 1.882 351 H HN 0.331 nan 8.280 nan 0.000 0.535 352 A N 1.293 124.259 122.820 0.244 0.000 2.076 352 A HA 0.040 4.360 4.320 0.000 0.000 0.220 352 A C 2.014 179.693 177.584 0.158 0.000 1.160 352 A CA 1.591 53.735 52.037 0.178 0.000 0.653 352 A CB -1.153 17.987 19.000 0.233 0.000 0.801 352 A HN 0.958 nan 8.150 nan 0.000 0.455 353 G N -1.129 107.841 108.800 0.284 0.000 3.042 353 G HA2 0.397 4.357 3.960 0.000 0.000 0.212 353 G HA3 0.397 4.357 3.960 0.000 0.000 0.212 353 G C 0.383 175.337 174.900 0.089 0.000 1.166 353 G CA -0.380 44.850 45.100 0.217 0.000 0.767 353 G HN 0.376 nan 8.290 nan 0.000 0.546 354 L N 1.934 123.078 121.223 -0.132 0.000 2.397 354 L HA 0.374 4.714 4.340 0.000 0.000 0.271 354 L C 1.114 178.011 176.870 0.045 0.000 1.148 354 L CA -0.477 54.282 54.840 -0.134 0.000 0.825 354 L CB 1.285 43.173 42.059 -0.284 0.000 1.117 354 L HN 0.125 nan 8.230 nan 0.000 0.456 355 T N -2.357 112.172 114.554 -0.041 0.000 2.936 355 T HA 0.189 4.539 4.350 0.000 0.000 0.282 355 T C 0.803 175.171 174.700 -0.554 0.000 1.003 355 T CA -0.723 61.293 62.100 -0.139 0.000 1.005 355 T CB 1.624 70.397 68.868 -0.158 0.000 1.097 355 T HN 0.719 nan 8.240 nan 0.000 0.532 356 E N 0.394 119.882 120.200 -1.186 0.000 2.085 356 E HA -0.175 4.175 4.350 0.000 0.000 0.194 356 E C 2.247 178.388 176.600 -0.765 0.000 0.994 356 E CA 1.370 56.821 56.400 -1.582 0.000 0.801 356 E CB -0.585 28.133 29.700 -1.637 0.000 0.743 356 E HN 0.785 nan 8.360 nan 0.000 0.453 357 A N 1.134 123.655 122.820 -0.499 0.000 1.902 357 A HA -0.221 4.099 4.320 0.000 0.000 0.217 357 A C 1.809 179.237 177.584 -0.260 0.000 1.181 357 A CA 1.859 53.707 52.037 -0.314 0.000 0.623 357 A CB -0.521 18.349 19.000 -0.217 0.000 0.818 357 A HN 0.279 nan 8.150 nan 0.000 0.443 358 D N 0.104 120.354 120.400 -0.248 0.000 2.097 358 D HA -0.134 4.506 4.640 0.000 0.000 0.195 358 D C 1.823 177.980 176.300 -0.239 0.000 0.989 358 D CA 1.058 54.944 54.000 -0.190 0.000 0.827 358 D CB -0.278 40.424 40.800 -0.162 0.000 0.966 358 D HN 0.326 nan 8.370 nan 0.000 0.456 359 I N 1.379 121.734 120.570 -0.358 0.000 2.315 359 I HA -0.178 3.992 4.170 0.000 0.000 0.248 359 I C 1.766 177.681 176.117 -0.337 0.000 1.117 359 I CA 1.072 62.096 61.300 -0.460 0.000 1.404 359 I CB -0.941 36.689 38.000 -0.617 0.000 1.071 359 I HN -0.051 nan 8.210 nan 0.000 0.419 360 D N 0.565 120.777 120.400 -0.313 0.000 2.123 360 D HA -0.180 4.461 4.640 0.000 0.000 0.196 360 D C 2.371 178.583 176.300 -0.146 0.000 0.992 360 D CA 1.014 54.881 54.000 -0.221 0.000 0.833 360 D CB -0.133 40.532 40.800 -0.225 0.000 0.954 360 D HN 0.252 nan 8.370 nan 0.000 0.455 361 R N 0.197 120.613 120.500 -0.140 0.000 2.081 361 R HA -0.087 4.253 4.340 0.000 0.000 0.235 361 R C 2.332 178.597 176.300 -0.058 0.000 1.131 361 R CA 0.660 56.707 56.100 -0.088 0.000 0.960 361 R CB -0.176 30.075 30.300 -0.081 0.000 0.856 361 R HN 0.050 nan 8.270 nan 0.000 0.436 362 V N 1.291 121.167 119.914 -0.065 0.000 2.343 362 V HA -0.268 3.852 4.120 0.000 0.000 0.247 362 V C 2.271 178.379 176.094 0.024 0.000 1.051 362 V CA 1.461 63.761 62.300 -0.001 0.000 1.036 362 V CB -0.361 31.495 31.823 0.054 0.000 0.654 362 V HN 0.312 nan 8.190 nan 0.000 0.451 363 I N 0.446 121.014 120.570 -0.004 0.000 2.315 363 I HA -0.168 4.002 4.170 0.000 0.000 0.248 363 I C 2.700 178.820 176.117 0.004 0.000 1.117 363 I CA 1.774 63.086 61.300 0.020 0.000 1.404 363 I CB -1.530 36.469 38.000 -0.002 0.000 1.071 363 I HN 0.315 nan 8.210 nan 0.000 0.419 364 A N 1.165 123.973 122.820 -0.020 0.000 1.877 364 A HA -0.125 4.195 4.320 0.000 0.000 0.216 364 A C 2.608 180.188 177.584 -0.007 0.000 1.186 364 A CA 2.052 54.077 52.037 -0.019 0.000 0.620 364 A CB -0.797 18.182 19.000 -0.035 0.000 0.822 364 A HN 0.402 nan 8.150 nan 0.000 0.443 365 A N -0.433 122.384 122.820 -0.005 0.000 1.902 365 A HA -0.060 4.260 4.320 0.000 0.000 0.217 365 A C 2.201 179.792 177.584 0.012 0.000 1.181 365 A CA 1.546 53.585 52.037 0.003 0.000 0.623 365 A CB -0.631 18.372 19.000 0.004 0.000 0.818 365 A HN 0.468 nan 8.150 nan 0.000 0.443 366 L N -0.570 120.666 121.223 0.022 0.000 2.046 366 L HA -0.201 4.139 4.340 0.000 0.000 0.208 366 L C 2.425 179.309 176.870 0.023 0.000 1.077 366 L CA 1.655 56.512 54.840 0.029 0.000 0.747 366 L CB -0.456 41.632 42.059 0.048 0.000 0.896 366 L HN 0.438 nan 8.230 nan 0.000 0.432 367 D N -0.332 120.079 120.400 0.019 0.000 2.149 367 D HA -0.281 4.359 4.640 0.000 0.000 0.198 367 D C 2.160 178.466 176.300 0.011 0.000 0.990 367 D CA 1.471 55.480 54.000 0.015 0.000 0.839 367 D CB 0.102 40.907 40.800 0.009 0.000 0.948 367 D HN 0.380 nan 8.370 nan 0.000 0.460 368 Q N -0.178 119.626 119.800 0.007 0.000 2.137 368 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 368 Q C 2.143 178.148 176.000 0.008 0.000 0.960 368 Q CA 1.568 57.374 55.803 0.005 0.000 0.847 368 Q CB 0.044 28.783 28.738 0.002 0.000 0.915 368 Q HN 0.278 nan 8.270 nan 0.000 0.448 369 V N -0.963 118.957 119.914 0.010 0.000 3.052 369 V HA 0.160 4.280 4.120 0.000 0.000 0.254 369 V C 1.006 177.108 176.094 0.013 0.000 1.100 369 V CA 0.324 62.631 62.300 0.011 0.000 1.112 369 V CB -0.283 31.547 31.823 0.011 0.000 0.738 369 V HN 0.212 nan 8.190 nan 0.000 0.469 370 L N 2.221 123.454 121.223 0.016 0.000 2.451 370 L HA 0.289 4.629 4.340 0.000 0.000 0.272 370 L C -0.030 176.849 176.870 0.016 0.000 1.258 370 L CA 0.056 54.907 54.840 0.018 0.000 1.132 370 L CB 0.018 42.090 42.059 0.023 0.000 1.361 370 L HN 0.161 nan 8.230 nan 0.000 0.438 371 V N 0.000 119.922 119.914 0.014 0.000 2.409 371 V HA 0.000 4.120 4.120 0.000 0.000 0.244 371 V CA 0.000 62.307 62.300 0.012 0.000 1.235 371 V CB 0.000 31.829 31.823 0.010 0.000 1.184 371 V HN 0.000 nan 8.190 nan 0.000 0.556