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 3htz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAHEIREL FLSFFEKKGH TRVKSAPLVP ENDPTLLFVN AGMVPFKNVF DATA SEQUENCE LGLEKRPYKR ATSCQKCLRV SGKHNDLEQV GYTSRHHTFF EMLGNFSFGD DATA SEQUENCE YFKKEAIEYA WEFVTEVLKL PKEKLYVSVY KDDEEAYRIW NEHIGIPSER DATA SEQUENCE IWRLGEEDNF WQMGDVGPCG PSSEIYVDRG EEYEGDERYL EIWNLVFMQY DATA SEQUENCE NRDENGVLTP LPHPNIDTGM GLERIASVLQ GKNSNFEIDI IFPLIQFGEE DATA SEQUENCE VSGKKYGEKF ETDVALRVIA DHLRAITFAI SDGVIPSNEG RGYVIRRILR DATA SEQUENCE RAMRFGYKLG IENPFLYKGV DLVVDIMKEP YPELELSREF VKGIVKGEEK DATA SEQUENCE RFIKTLKAGM EYIQEVIQKA LEEGRKTLSG KEVFTAYDTY GFPVDLIDEI DATA SEQUENCE AREKGLGIDL EGFQCELEEQ RERARKXXXX XXXXXXPVYS HLKELGKTSA DATA SEQUENCE FVGAAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.034 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 2 L N 3.265 124.465 121.223 -0.039 0.000 2.356 2 L HA 0.631 4.978 4.340 0.012 0.000 0.277 2 L C 0.312 177.165 176.870 -0.029 0.000 0.996 2 L CA -0.524 54.296 54.840 -0.033 0.000 0.822 2 L CB 1.986 44.017 42.059 -0.047 0.000 1.256 2 L HN 0.392 nan 8.230 nan 0.000 0.413 3 S N 2.096 117.788 115.700 -0.013 0.000 2.573 3 S HA 0.203 4.680 4.470 0.012 0.000 0.277 3 S C 1.277 175.853 174.600 -0.040 0.000 1.346 3 S CA 0.092 58.280 58.200 -0.020 0.000 1.034 3 S CB 1.519 64.731 63.200 0.021 0.000 0.879 3 S HN 0.727 nan 8.310 nan 0.000 0.528 4 A N 1.907 124.662 122.820 -0.108 0.000 1.908 4 A HA -0.126 4.201 4.320 0.012 0.000 0.218 4 A C 2.115 179.654 177.584 -0.075 0.000 1.181 4 A CA 1.690 53.647 52.037 -0.133 0.000 0.627 4 A CB -1.421 17.450 19.000 -0.214 0.000 0.818 4 A HN 0.994 nan 8.150 nan 0.000 0.445 5 H N -0.356 118.721 119.070 0.013 0.000 2.387 5 H HA -0.104 4.459 4.556 0.011 0.000 0.299 5 H C 2.037 177.371 175.328 0.009 0.000 1.099 5 H CA 1.721 57.775 56.048 0.010 0.000 1.315 5 H CB -0.339 29.431 29.762 0.014 0.000 1.380 5 H HN 0.691 nan 8.280 nan 0.000 0.513 6 E N 0.153 120.430 120.200 0.128 0.000 2.072 6 E HA -0.090 4.267 4.350 0.012 0.000 0.191 6 E C 2.370 179.015 176.600 0.075 0.000 0.985 6 E CA 0.587 57.035 56.400 0.080 0.000 0.801 6 E CB 0.005 29.734 29.700 0.048 0.000 0.750 6 E HN 0.371 nan 8.360 nan 0.000 0.452 7 I N 0.708 121.311 120.570 0.055 0.000 2.226 7 I HA -0.287 3.890 4.170 0.012 0.000 0.245 7 I C 2.707 178.901 176.117 0.127 0.000 1.100 7 I CA 0.959 62.304 61.300 0.074 0.000 1.374 7 I CB -0.259 37.750 38.000 0.016 0.000 1.057 7 I HN 0.067 nan 8.210 nan 0.000 0.413 8 R N 1.058 121.605 120.500 0.077 0.000 2.070 8 R HA -0.261 4.086 4.340 0.012 0.000 0.232 8 R C 2.298 178.674 176.300 0.128 0.000 1.138 8 R CA 2.206 58.345 56.100 0.065 0.000 0.936 8 R CB -0.209 30.115 30.300 0.039 0.000 0.839 8 R HN 0.202 nan 8.270 nan 0.000 0.429 9 E N 0.707 120.972 120.200 0.109 0.000 2.077 9 E HA -0.165 4.192 4.350 0.012 0.000 0.193 9 E C 2.065 178.755 176.600 0.151 0.000 0.989 9 E CA 1.430 57.893 56.400 0.104 0.000 0.800 9 E CB -0.331 29.410 29.700 0.068 0.000 0.746 9 E HN 0.409 nan 8.360 nan 0.000 0.452 10 L N -0.419 120.914 121.223 0.183 0.000 1.956 10 L HA -0.183 4.164 4.340 0.012 0.000 0.216 10 L C 2.402 179.477 176.870 0.343 0.000 1.073 10 L CA 1.831 56.821 54.840 0.249 0.000 0.762 10 L CB -0.756 41.449 42.059 0.242 0.000 0.889 10 L HN 0.214 nan 8.230 nan 0.000 0.433 11 F N 0.539 120.608 119.950 0.198 0.000 2.085 11 F HA -0.327 4.207 4.527 0.011 0.000 0.299 11 F C 2.280 178.107 175.800 0.045 0.000 1.096 11 F CA 1.776 59.695 58.000 -0.135 0.000 1.227 11 F CB -0.148 38.712 39.000 -0.234 0.000 0.983 11 F HN -0.080 nan 8.300 nan 0.000 0.482 12 L N -0.366 121.036 121.223 0.298 0.000 2.005 12 L HA -0.215 4.132 4.340 0.012 0.000 0.207 12 L C 2.712 179.646 176.870 0.106 0.000 1.072 12 L CA 1.586 56.546 54.840 0.200 0.000 0.744 12 L CB -1.230 40.928 42.059 0.164 0.000 0.895 12 L HN 0.267 nan 8.230 nan 0.000 0.433 13 S N -0.188 115.575 115.700 0.105 0.000 2.399 13 S HA -0.228 4.249 4.470 0.012 0.000 0.231 13 S C 1.897 176.514 174.600 0.027 0.000 1.022 13 S CA 1.006 59.242 58.200 0.061 0.000 0.983 13 S CB -0.909 62.330 63.200 0.066 0.000 0.803 13 S HN 0.416 nan 8.310 nan 0.000 0.480 14 F N 1.640 121.519 119.950 -0.118 0.000 2.113 14 F HA 0.078 4.612 4.527 0.011 0.000 0.297 14 F C 1.712 177.257 175.800 -0.425 0.000 1.103 14 F CA 1.129 58.978 58.000 -0.251 0.000 1.248 14 F CB -0.344 38.505 39.000 -0.252 0.000 0.999 14 F HN 0.137 nan 8.300 nan 0.000 0.475 15 F N 1.081 120.836 119.950 -0.326 0.000 2.259 15 F HA -0.032 4.503 4.527 0.015 0.000 0.298 15 F C 2.377 178.015 175.800 -0.269 0.000 1.088 15 F CA 1.293 58.949 58.000 -0.573 0.000 1.358 15 F CB -0.745 37.729 39.000 -0.877 0.000 1.040 15 F HN 0.021 nan 8.300 nan 0.000 0.505 16 E N 0.313 120.505 120.200 -0.012 0.000 2.160 16 E HA -0.220 4.137 4.350 0.012 0.000 0.195 16 E C 1.534 178.090 176.600 -0.075 0.000 0.991 16 E CA 0.980 57.383 56.400 0.004 0.000 0.810 16 E CB -0.177 29.525 29.700 0.004 0.000 0.742 16 E HN 0.373 nan 8.360 nan 0.000 0.466 17 K N 0.446 120.733 120.400 -0.189 0.000 2.643 17 K HA -0.035 4.292 4.320 0.012 0.000 0.193 17 K C 0.244 176.668 176.600 -0.295 0.000 1.027 17 K CA 0.586 56.727 56.287 -0.243 0.000 1.033 17 K CB 0.174 32.482 32.500 -0.320 0.000 0.827 17 K HN -0.067 nan 8.250 nan 0.000 0.500 18 K N -0.513 119.744 120.400 -0.238 0.000 3.365 18 K HA 0.126 4.453 4.320 0.012 0.000 0.187 18 K C 0.069 176.552 176.600 -0.195 0.000 1.062 18 K CA 0.023 56.148 56.287 -0.270 0.000 0.882 18 K CB 1.423 33.585 32.500 -0.564 0.000 0.750 18 K HN 0.179 nan 8.250 nan 0.000 0.479 19 G N 0.882 109.602 108.800 -0.134 0.000 2.205 19 G HA2 -0.294 3.673 3.960 0.012 0.000 0.261 19 G HA3 -0.294 3.673 3.960 0.012 0.000 0.261 19 G C -0.200 174.611 174.900 -0.149 0.000 0.980 19 G CA 0.214 45.229 45.100 -0.142 0.000 0.632 19 G HN 0.542 nan 8.290 nan 0.000 0.533 20 H N 1.305 120.350 119.070 -0.042 0.000 2.722 20 H HA 0.506 5.068 4.556 0.011 0.000 0.328 20 H C 0.488 175.778 175.328 -0.064 0.000 1.067 20 H CA 0.920 56.952 56.048 -0.027 0.000 1.447 20 H CB 0.878 30.626 29.762 -0.024 0.000 1.469 20 H HN 0.129 nan 8.280 nan 0.000 0.544 21 T N 4.010 118.539 114.554 -0.043 0.000 2.743 21 T HA 0.118 4.475 4.350 0.012 0.000 0.293 21 T C 0.625 175.254 174.700 -0.119 0.000 0.945 21 T CA -0.769 61.238 62.100 -0.156 0.000 1.030 21 T CB 0.393 68.992 68.868 -0.448 0.000 0.912 21 T HN 0.481 nan 8.240 nan 0.000 0.483 22 R N 3.788 124.272 120.500 -0.026 0.000 2.435 22 R HA 0.191 4.538 4.340 0.012 0.000 0.325 22 R C -0.643 175.681 176.300 0.039 0.000 1.149 22 R CA -0.183 55.935 56.100 0.031 0.000 0.995 22 R CB -0.419 29.907 30.300 0.045 0.000 1.008 22 R HN 0.416 nan 8.270 nan 0.000 0.470 23 V N 5.915 125.885 119.914 0.093 0.000 2.530 23 V HA 0.084 4.211 4.120 0.012 0.000 0.282 23 V C 0.428 176.628 176.094 0.177 0.000 1.048 23 V CA -0.410 61.990 62.300 0.167 0.000 0.997 23 V CB 1.049 33.096 31.823 0.373 0.000 0.987 23 V HN 0.694 nan 8.190 nan 0.000 0.477 24 K N 2.918 123.395 120.400 0.129 0.000 2.168 24 K HA 0.399 4.726 4.320 0.012 0.000 0.258 24 K C 0.317 176.990 176.600 0.123 0.000 1.010 24 K CA -0.262 56.096 56.287 0.118 0.000 0.929 24 K CB 0.874 33.431 32.500 0.095 0.000 0.998 24 K HN 0.508 nan 8.250 nan 0.000 0.479 25 S N 1.074 116.863 115.700 0.148 0.000 2.596 25 S HA 0.121 4.598 4.470 0.012 0.000 0.298 25 S C 0.037 174.687 174.600 0.082 0.000 1.255 25 S CA -0.261 58.019 58.200 0.133 0.000 1.083 25 S CB -0.620 62.707 63.200 0.213 0.000 0.837 25 S HN 0.709 nan 8.310 nan 0.000 0.499 26 A N 7.734 130.562 122.820 0.014 0.000 2.445 26 A HA 0.487 4.814 4.320 0.012 0.000 0.242 26 A C -1.984 175.614 177.584 0.023 0.000 1.075 26 A CA -1.315 50.713 52.037 -0.014 0.000 0.777 26 A CB -0.289 18.656 19.000 -0.091 0.000 1.013 26 A HN 0.737 nan 8.150 nan 0.000 0.493 27 P HA -0.013 nan 4.420 nan 0.000 0.267 27 P C 0.768 178.114 177.300 0.077 0.000 1.201 27 P CA 0.047 63.185 63.100 0.064 0.000 0.775 27 P CB 0.416 32.152 31.700 0.060 0.000 0.854 28 L N 1.070 122.362 121.223 0.114 0.000 2.127 28 L HA -0.102 4.245 4.340 0.012 0.000 0.211 28 L C 1.012 178.051 176.870 0.283 0.000 1.089 28 L CA 1.175 56.117 54.840 0.170 0.000 0.757 28 L CB -0.343 41.812 42.059 0.159 0.000 0.899 28 L HN 0.157 nan 8.230 nan 0.000 0.434 29 V N 0.694 120.744 119.914 0.227 0.000 2.406 29 V HA 0.205 4.332 4.120 0.012 0.000 0.272 29 V C -2.118 174.012 176.094 0.060 0.000 1.043 29 V CA -1.586 60.804 62.300 0.150 0.000 0.915 29 V CB 0.808 32.707 31.823 0.127 0.000 0.988 29 V HN -0.012 nan 8.190 nan 0.000 0.466 30 P HA 0.135 nan 4.420 nan 0.000 0.270 30 P C 0.686 177.982 177.300 -0.007 0.000 1.242 30 P CA -0.044 63.057 63.100 0.001 0.000 0.768 30 P CB 0.830 32.527 31.700 -0.006 0.000 0.820 31 E N 3.891 124.087 120.200 -0.007 0.000 2.097 31 E HA -0.215 4.142 4.350 0.012 0.000 0.196 31 E C 0.216 176.809 176.600 -0.012 0.000 1.000 31 E CA 1.569 57.965 56.400 -0.008 0.000 0.804 31 E CB -0.111 29.582 29.700 -0.011 0.000 0.740 31 E HN 0.270 nan 8.360 nan 0.000 0.454 32 N N 0.591 119.282 118.700 -0.014 0.000 2.750 32 N HA 0.115 4.862 4.740 0.012 0.000 0.253 32 N C -1.717 173.786 175.510 -0.010 0.000 1.408 32 N CA -0.074 52.968 53.050 -0.013 0.000 0.780 32 N CB 0.904 39.383 38.487 -0.013 0.000 1.191 32 N HN 0.019 nan 8.380 nan 0.000 0.511 33 D N 1.280 121.672 120.400 -0.013 0.000 3.117 33 D HA 0.113 4.760 4.640 0.012 0.000 0.241 33 D C -1.964 174.323 176.300 -0.021 0.000 1.385 33 D CA -0.746 53.248 54.000 -0.010 0.000 0.855 33 D CB 1.118 41.918 40.800 -0.000 0.000 1.498 33 D HN 0.161 nan 8.370 nan 0.000 0.584 34 P HA -0.091 nan 4.420 nan 0.000 0.231 34 P C 1.225 178.501 177.300 -0.040 0.000 1.158 34 P CA 0.871 63.950 63.100 -0.034 0.000 0.763 34 P CB 0.056 31.741 31.700 -0.025 0.000 0.805 35 T N -2.914 111.623 114.554 -0.029 0.000 2.937 35 T HA 0.029 4.386 4.350 0.012 0.000 0.260 35 T C 0.800 175.481 174.700 -0.032 0.000 1.051 35 T CA -0.007 62.075 62.100 -0.030 0.000 1.141 35 T CB -0.716 68.143 68.868 -0.014 0.000 0.879 35 T HN -0.029 nan 8.240 nan 0.000 0.459 36 L N 2.013 123.227 121.223 -0.015 0.000 2.276 36 L HA 0.453 4.800 4.340 0.012 0.000 0.286 36 L C 0.850 177.680 176.870 -0.067 0.000 1.061 36 L CA -0.614 54.231 54.840 0.008 0.000 0.807 36 L CB 0.613 42.706 42.059 0.057 0.000 1.177 36 L HN 0.123 nan 8.230 nan 0.000 0.429 37 L N 4.109 125.264 121.223 -0.112 0.000 2.044 37 L HA 0.087 4.434 4.340 0.012 0.000 0.205 37 L C -0.141 176.332 176.870 -0.662 0.000 1.075 37 L CA 1.000 55.598 54.840 -0.402 0.000 0.747 37 L CB -0.205 41.618 42.059 -0.394 0.000 0.903 37 L HN 0.427 nan 8.230 nan 0.000 0.435 38 F N -2.245 117.758 119.950 0.088 0.000 2.599 38 F HA 0.367 4.902 4.527 0.014 0.000 0.311 38 F C -0.086 175.729 175.800 0.024 0.000 1.076 38 F CA -1.161 56.874 58.000 0.059 0.000 0.937 38 F CB 1.313 40.355 39.000 0.070 0.000 1.282 38 F HN -0.500 nan 8.300 nan 0.000 0.460 39 V N 3.368 123.402 119.914 0.200 0.000 2.485 39 V HA 0.017 4.144 4.120 0.012 0.000 0.287 39 V C 0.708 176.790 176.094 -0.021 0.000 1.022 39 V CA 0.011 62.342 62.300 0.051 0.000 1.067 39 V CB 0.105 31.933 31.823 0.008 0.000 0.967 39 V HN 0.865 nan 8.190 nan 0.000 0.479 40 N N 3.514 122.156 118.700 -0.097 0.000 2.250 40 N HA 0.294 5.041 4.740 0.012 0.000 0.190 40 N C 0.075 175.519 175.510 -0.110 0.000 1.116 40 N CA 0.541 53.494 53.050 -0.163 0.000 0.881 40 N CB 1.327 39.506 38.487 -0.513 0.000 1.006 40 N HN 0.662 nan 8.380 nan 0.000 0.491 41 A N -0.856 121.918 122.820 -0.077 0.000 2.594 41 A HA 0.601 4.928 4.320 0.012 0.000 0.296 41 A C 0.893 178.506 177.584 0.048 0.000 1.056 41 A CA -0.298 51.741 52.037 0.003 0.000 0.693 41 A CB 0.527 19.578 19.000 0.084 0.000 1.278 41 A HN 0.151 nan 8.150 nan 0.000 0.408 42 G N 1.722 110.585 108.800 0.106 0.000 3.645 42 G HA2 -0.409 3.558 3.960 0.012 0.000 0.296 42 G HA3 -0.409 3.558 3.960 0.012 0.000 0.296 42 G C 1.350 176.360 174.900 0.184 0.000 1.048 42 G CA 3.483 48.739 45.100 0.261 0.000 0.970 42 G HN 1.982 nan 8.290 nan 0.000 1.298 43 M N 0.089 119.800 119.600 0.184 0.000 2.460 43 M HA 0.285 4.772 4.480 0.012 0.000 0.263 43 M C 2.176 178.631 176.300 0.259 0.000 1.071 43 M CA 1.415 56.876 55.300 0.268 0.000 1.096 43 M CB -0.959 31.824 32.600 0.306 0.000 1.408 43 M HN 0.118 nan 8.290 nan 0.000 0.463 44 V N 1.910 121.906 119.914 0.137 0.000 2.231 44 V HA -0.243 3.884 4.120 0.012 0.000 0.250 44 V C -0.078 176.021 176.094 0.008 0.000 1.058 44 V CA 2.599 64.951 62.300 0.086 0.000 1.022 44 V CB -2.416 29.430 31.823 0.037 0.000 0.640 44 V HN 0.341 nan 8.190 nan 0.000 0.445 45 P HA -0.171 nan 4.420 nan 0.000 0.217 45 P C 1.232 178.292 177.300 -0.402 0.000 1.148 45 P CA 1.761 64.659 63.100 -0.335 0.000 0.834 45 P CB -0.193 31.156 31.700 -0.585 0.000 0.783 46 F N -0.846 119.093 119.950 -0.019 0.000 2.693 46 F HA 0.253 4.785 4.527 0.008 0.000 0.303 46 F C 2.166 178.006 175.800 0.068 0.000 1.097 46 F CA -0.156 57.799 58.000 -0.075 0.000 1.330 46 F CB -0.567 38.331 39.000 -0.170 0.000 1.067 46 F HN -0.181 nan 8.300 nan 0.000 0.565 47 K N 0.880 121.449 120.400 0.282 0.000 2.044 47 K HA -0.244 4.083 4.320 0.012 0.000 0.210 47 K C 1.715 178.471 176.600 0.260 0.000 1.049 47 K CA 2.118 58.605 56.287 0.333 0.000 0.927 47 K CB -0.071 32.549 32.500 0.200 0.000 0.713 47 K HN 0.120 nan 8.250 nan 0.000 0.443 48 N N -0.254 118.520 118.700 0.124 0.000 2.188 48 N HA -0.121 4.626 4.740 0.012 0.000 0.184 48 N C 1.535 177.070 175.510 0.041 0.000 1.018 48 N CA 1.226 54.319 53.050 0.071 0.000 0.858 48 N CB -0.076 38.418 38.487 0.013 0.000 0.989 48 N HN -0.006 nan 8.380 nan 0.000 0.426 49 V N 0.037 119.927 119.914 -0.040 0.000 2.407 49 V HA -0.169 3.958 4.120 0.012 0.000 0.248 49 V C 1.499 177.572 176.094 -0.034 0.000 1.055 49 V CA 1.254 63.429 62.300 -0.208 0.000 1.049 49 V CB -0.729 30.721 31.823 -0.622 0.000 0.662 49 V HN 0.175 nan 8.190 nan 0.000 0.455 50 F N -0.360 119.722 119.950 0.220 0.000 2.546 50 F HA 0.020 4.552 4.527 0.008 0.000 0.298 50 F C 1.836 177.739 175.800 0.171 0.000 1.120 50 F CA 1.035 59.198 58.000 0.272 0.000 1.456 50 F CB -0.402 38.761 39.000 0.272 0.000 1.088 50 F HN 0.096 nan 8.300 nan 0.000 0.572 51 L N -1.805 119.584 121.223 0.276 0.000 2.537 51 L HA 0.335 4.682 4.340 0.012 0.000 0.224 51 L C 1.464 178.405 176.870 0.118 0.000 1.065 51 L CA 0.603 55.554 54.840 0.186 0.000 0.860 51 L CB -0.108 42.042 42.059 0.151 0.000 1.086 51 L HN 0.126 nan 8.230 nan 0.000 0.482 52 G N 0.379 109.225 108.800 0.077 0.000 2.270 52 G HA2 -0.200 3.767 3.960 0.012 0.000 0.224 52 G HA3 -0.200 3.767 3.960 0.012 0.000 0.224 52 G C 0.084 174.991 174.900 0.011 0.000 1.079 52 G CA -0.075 45.044 45.100 0.030 0.000 0.807 52 G HN 0.118 nan 8.290 nan 0.000 0.492 53 L N -0.515 120.709 121.223 0.003 0.000 2.577 53 L HA 0.440 4.787 4.340 0.012 0.000 0.225 53 L C 1.211 178.060 176.870 -0.035 0.000 1.053 53 L CA 0.940 55.777 54.840 -0.006 0.000 0.866 53 L CB 0.254 42.320 42.059 0.011 0.000 1.132 53 L HN 0.381 nan 8.230 nan 0.000 0.486 54 E N 1.034 121.199 120.200 -0.058 0.000 2.158 54 E HA 0.317 4.674 4.350 0.012 0.000 0.271 54 E C -0.597 175.913 176.600 -0.150 0.000 0.911 54 E CA -0.526 55.815 56.400 -0.097 0.000 0.767 54 E CB 1.605 31.244 29.700 -0.103 0.000 1.120 54 E HN 0.117 nan 8.360 nan 0.000 0.405 55 K N 2.659 122.967 120.400 -0.153 0.000 2.098 55 K HA 0.526 4.853 4.320 0.012 0.000 0.244 55 K C -0.091 176.338 176.600 -0.286 0.000 1.014 55 K CA -0.821 55.348 56.287 -0.198 0.000 0.917 55 K CB 1.142 33.552 32.500 -0.149 0.000 1.072 55 K HN 0.206 nan 8.250 nan 0.000 0.477 56 R N 0.441 120.718 120.500 -0.372 0.000 2.604 56 R HA 0.190 4.537 4.340 0.012 0.000 0.270 56 R C -2.283 173.694 176.300 -0.539 0.000 1.052 56 R CA -1.716 54.030 56.100 -0.589 0.000 0.902 56 R CB 1.401 31.138 30.300 -0.938 0.000 1.233 56 R HN 0.607 nan 8.270 nan 0.000 0.455 57 P HA -0.080 nan 4.420 nan 0.000 0.229 57 P C -0.468 176.754 177.300 -0.129 0.000 1.150 57 P CA 1.205 64.160 63.100 -0.241 0.000 0.765 57 P CB 0.008 31.646 31.700 -0.103 0.000 0.783 58 Y N -3.592 116.691 120.300 -0.028 0.000 2.576 58 Y HA 0.606 5.163 4.550 0.010 0.000 0.346 58 Y C 1.032 176.947 175.900 0.024 0.000 1.018 58 Y CA -1.438 56.666 58.100 0.007 0.000 1.050 58 Y CB 0.983 39.468 38.460 0.042 0.000 1.280 58 Y HN -0.463 nan 8.280 nan 0.000 0.474 59 K N 0.428 121.000 120.400 0.288 0.000 2.380 59 K HA 0.338 4.665 4.320 0.012 0.000 0.198 59 K C -0.355 176.475 176.600 0.382 0.000 1.070 59 K CA 0.061 56.527 56.287 0.299 0.000 1.040 59 K CB 0.589 33.181 32.500 0.154 0.000 0.903 59 K HN 0.656 nan 8.250 nan 0.000 0.549 60 R N 0.374 121.058 120.500 0.307 0.000 2.561 60 R HA 0.547 4.894 4.340 0.012 0.000 0.297 60 R C -1.270 175.148 176.300 0.197 0.000 0.969 60 R CA -0.483 55.715 56.100 0.163 0.000 0.879 60 R CB 2.151 32.324 30.300 -0.212 0.000 1.178 60 R HN -0.035 nan 8.270 nan 0.000 0.445 61 A N 1.419 124.412 122.820 0.288 0.000 2.454 61 A HA 0.792 5.119 4.320 0.012 0.000 0.302 61 A C -0.921 176.760 177.584 0.163 0.000 1.079 61 A CA -0.637 51.506 52.037 0.177 0.000 0.731 61 A CB 2.458 21.536 19.000 0.130 0.000 1.299 61 A HN 0.497 nan 8.150 nan 0.000 0.413 62 T N 0.183 114.800 114.554 0.105 0.000 2.916 62 T HA 0.781 5.138 4.350 0.012 0.000 0.305 62 T C -0.980 173.841 174.700 0.201 0.000 1.119 62 T CA 0.308 62.398 62.100 -0.017 0.000 1.008 62 T CB 1.178 69.987 68.868 -0.099 0.000 1.129 62 T HN 2.018 nan 8.240 nan 0.000 0.480 63 S N 1.105 116.942 115.700 0.229 0.000 2.565 63 S HA 0.458 4.935 4.470 0.012 0.000 0.274 63 S C -1.159 173.520 174.600 0.132 0.000 1.144 63 S CA -0.918 57.436 58.200 0.257 0.000 0.849 63 S CB 0.766 64.214 63.200 0.415 0.000 1.103 63 S HN 0.924 nan 8.310 nan 0.000 0.455 64 C N 2.555 121.904 119.300 0.082 0.000 2.251 64 C HA 0.759 5.226 4.460 0.012 0.000 0.323 64 C C -0.168 174.852 174.990 0.049 0.000 1.241 64 C CA 0.095 59.109 59.018 -0.007 0.000 1.601 64 C CB -0.334 27.395 27.740 -0.017 0.000 2.251 64 C HN 0.940 nan 8.230 nan 0.000 0.488 65 Q N 4.381 124.173 119.800 -0.014 0.000 2.271 65 Q HA 0.401 4.748 4.340 0.012 0.000 0.258 65 Q C -0.525 175.352 176.000 -0.205 0.000 0.936 65 Q CA 0.120 55.902 55.803 -0.035 0.000 0.909 65 Q CB 0.790 29.526 28.738 -0.003 0.000 1.253 65 Q HN 0.722 nan 8.270 nan 0.000 0.440 66 K N 2.893 123.193 120.400 -0.167 0.000 2.402 66 K HA 0.247 4.574 4.320 0.012 0.000 0.285 66 K C -0.925 175.419 176.600 -0.427 0.000 1.054 66 K CA -0.114 55.972 56.287 -0.335 0.000 1.001 66 K CB 0.193 32.639 32.500 -0.089 0.000 0.946 66 K HN 0.608 nan 8.250 nan 0.000 0.473 67 C N 3.796 122.586 119.300 -0.850 0.000 2.561 67 C HA 0.597 5.064 4.460 0.012 0.000 0.319 67 C C -0.367 174.224 174.990 -0.664 0.000 1.198 67 C CA -0.975 57.568 59.018 -0.793 0.000 1.665 67 C CB 0.537 27.539 27.740 -1.229 0.000 2.258 67 C HN 0.722 nan 8.230 nan 0.000 0.493 68 L N 1.952 123.019 121.223 -0.260 0.000 2.386 68 L HA 0.580 4.927 4.340 0.012 0.000 0.271 68 L C 0.109 177.065 176.870 0.142 0.000 0.993 68 L CA -0.371 54.437 54.840 -0.054 0.000 0.819 68 L CB 1.549 43.507 42.059 -0.167 0.000 1.294 68 L HN 0.629 nan 8.230 nan 0.000 0.414 69 R N 2.629 123.288 120.500 0.266 0.000 2.868 69 R HA 0.268 4.615 4.340 0.012 0.000 0.289 69 R C 0.001 176.476 176.300 0.292 0.000 1.443 69 R CA -0.054 56.247 56.100 0.334 0.000 1.651 69 R CB 0.717 31.246 30.300 0.383 0.000 1.242 69 R HN 0.560 nan 8.270 nan 0.000 0.621 70 V N -3.270 116.823 119.914 0.299 0.000 3.252 70 V HA 0.355 4.482 4.120 0.012 0.000 0.320 70 V C 0.015 176.297 176.094 0.314 0.000 1.459 70 V CA -0.370 62.089 62.300 0.265 0.000 1.095 70 V CB 1.056 33.003 31.823 0.206 0.000 0.997 70 V HN 0.204 nan 8.190 nan 0.000 0.469 71 S N -0.308 115.587 115.700 0.325 0.000 2.541 71 S HA 0.720 5.197 4.470 0.012 0.000 0.271 71 S C 0.465 175.111 174.600 0.076 0.000 1.133 71 S CA 0.760 59.107 58.200 0.245 0.000 0.876 71 S CB 1.404 64.749 63.200 0.242 0.000 1.105 71 S HN 2.011 nan 8.310 nan 0.000 0.470 72 G N 4.345 113.137 108.800 -0.013 0.000 2.611 72 G HA2 -0.286 3.681 3.960 0.012 0.000 0.301 72 G HA3 -0.286 3.681 3.960 0.012 0.000 0.301 72 G C 0.516 175.294 174.900 -0.203 0.000 1.233 72 G CA 0.677 45.684 45.100 -0.155 0.000 0.993 72 G HN 0.775 nan 8.290 nan 0.000 0.553 73 K N 1.921 122.084 120.400 -0.395 0.000 2.504 73 K HA -0.016 4.311 4.320 0.012 0.000 0.195 73 K C 0.686 177.192 176.600 -0.156 0.000 1.036 73 K CA 1.255 57.397 56.287 -0.242 0.000 0.984 73 K CB -0.119 32.281 32.500 -0.167 0.000 0.788 73 K HN 0.797 nan 8.250 nan 0.000 0.488 74 H N -0.865 118.279 119.070 0.123 0.000 2.380 74 H HA 0.274 4.833 4.556 0.004 0.000 0.231 74 H C -1.044 174.386 175.328 0.170 0.000 1.415 74 H CA -0.651 55.486 56.048 0.148 0.000 1.433 74 H CB -0.307 29.552 29.762 0.162 0.000 1.544 74 H HN -0.134 nan 8.280 nan 0.000 0.503 75 N N 2.132 120.962 118.700 0.216 0.000 2.573 75 N HA 0.076 4.823 4.740 0.012 0.000 0.262 75 N C -0.545 175.075 175.510 0.184 0.000 1.029 75 N CA -0.332 52.846 53.050 0.212 0.000 0.882 75 N CB 1.432 40.026 38.487 0.179 0.000 1.204 75 N HN 0.332 nan 8.380 nan 0.000 0.519 76 D N 2.494 123.017 120.400 0.205 0.000 2.349 76 D HA 0.007 4.654 4.640 0.012 0.000 0.214 76 D C 1.746 178.132 176.300 0.143 0.000 1.063 76 D CA -0.194 53.911 54.000 0.175 0.000 0.847 76 D CB 0.490 41.450 40.800 0.266 0.000 0.933 76 D HN 0.415 nan 8.370 nan 0.000 0.513 77 L N 1.941 123.257 121.223 0.155 0.000 2.051 77 L HA -0.231 4.116 4.340 0.012 0.000 0.214 77 L C 2.102 179.061 176.870 0.147 0.000 1.076 77 L CA 1.999 56.928 54.840 0.148 0.000 0.758 77 L CB -0.604 41.531 42.059 0.127 0.000 0.890 77 L HN 0.142 nan 8.230 nan 0.000 0.433 78 E N -1.649 118.616 120.200 0.109 0.000 2.265 78 E HA -0.270 4.087 4.350 0.012 0.000 0.196 78 E C 1.884 178.549 176.600 0.107 0.000 0.996 78 E CA 1.456 57.915 56.400 0.097 0.000 0.832 78 E CB -0.342 29.381 29.700 0.039 0.000 0.756 78 E HN 0.698 nan 8.360 nan 0.000 0.491 79 Q N 0.499 120.330 119.800 0.052 0.000 2.396 79 Q HA 0.149 4.496 4.340 0.012 0.000 0.209 79 Q C -0.040 176.068 176.000 0.181 0.000 0.906 79 Q CA -0.098 55.710 55.803 0.009 0.000 0.927 79 Q CB 1.099 29.572 28.738 -0.441 0.000 1.069 79 Q HN 0.079 nan 8.270 nan 0.000 0.523 80 V N 1.039 121.057 119.914 0.174 0.000 2.509 80 V HA 0.047 4.174 4.120 0.012 0.000 0.297 80 V C 1.274 177.337 176.094 -0.052 0.000 1.014 80 V CA 1.652 64.048 62.300 0.160 0.000 1.127 80 V CB 0.194 32.172 31.823 0.258 0.000 0.925 80 V HN 0.696 nan 8.190 nan 0.000 0.480 81 G N 4.090 112.781 108.800 -0.182 0.000 2.313 81 G HA2 -0.306 3.661 3.960 0.012 0.000 0.215 81 G HA3 -0.306 3.661 3.960 0.012 0.000 0.215 81 G C 0.515 175.084 174.900 -0.553 0.000 1.023 81 G CA 0.460 45.226 45.100 -0.557 0.000 0.626 81 G HN 0.669 nan 8.290 nan 0.000 0.503 82 Y N 2.104 122.325 120.300 -0.131 0.000 2.490 82 Y HA 0.326 4.883 4.550 0.011 0.000 0.285 82 Y C 2.201 178.172 175.900 0.119 0.000 1.117 82 Y CA 1.595 59.693 58.100 -0.002 0.000 1.262 82 Y CB 0.180 38.683 38.460 0.072 0.000 1.043 82 Y HN 0.551 nan 8.280 nan 0.000 0.553 83 T N -3.533 111.167 114.554 0.244 0.000 2.883 83 T HA 0.342 4.699 4.350 0.012 0.000 0.284 83 T C 0.838 175.675 174.700 0.228 0.000 1.041 83 T CA -0.234 62.029 62.100 0.271 0.000 1.007 83 T CB 1.513 70.618 68.868 0.395 0.000 1.220 83 T HN -0.006 nan 8.240 nan 0.000 0.552 84 S N -0.740 115.100 115.700 0.234 0.000 2.572 84 S HA 0.278 4.755 4.470 0.012 0.000 0.228 84 S C 1.009 175.749 174.600 0.234 0.000 0.963 84 S CA -0.772 57.599 58.200 0.285 0.000 0.939 84 S CB -0.162 63.160 63.200 0.205 0.000 0.804 84 S HN 0.620 nan 8.310 nan 0.000 0.480 85 R N 0.079 120.656 120.500 0.128 0.000 2.517 85 R HA 0.304 4.651 4.340 0.012 0.000 0.265 85 R C -0.718 175.451 176.300 -0.218 0.000 0.921 85 R CA 0.033 56.084 56.100 -0.081 0.000 1.054 85 R CB -0.119 30.062 30.300 -0.198 0.000 1.340 85 R HN 0.497 nan 8.270 nan 0.000 0.551 86 H N 0.302 119.365 119.070 -0.011 0.000 2.463 86 H HA 0.448 5.010 4.556 0.010 0.000 0.332 86 H C -0.080 175.110 175.328 -0.230 0.000 1.127 86 H CA -0.057 55.975 56.048 -0.027 0.000 1.238 86 H CB 1.151 30.954 29.762 0.069 0.000 1.478 86 H HN -0.041 nan 8.280 nan 0.000 0.499 87 H N -0.139 119.018 119.070 0.145 0.000 2.928 87 H HA 0.125 4.688 4.556 0.011 0.000 0.371 87 H C 0.387 175.844 175.328 0.216 0.000 1.186 87 H CA -0.208 55.929 56.048 0.149 0.000 1.134 87 H CB 2.247 32.032 29.762 0.037 0.000 1.824 87 H HN 0.790 nan 8.280 nan 0.000 0.554 88 T N -0.693 114.074 114.554 0.355 0.000 2.815 88 T HA 0.014 4.371 4.350 0.012 0.000 0.244 88 T C 0.720 175.608 174.700 0.313 0.000 1.040 88 T CA 0.259 62.517 62.100 0.264 0.000 1.176 88 T CB -0.038 68.903 68.868 0.122 0.000 0.880 88 T HN 0.252 nan 8.240 nan 0.000 0.414 89 F N 3.346 123.378 119.950 0.137 0.000 2.394 89 F HA 0.574 5.108 4.527 0.011 0.000 0.340 89 F C -0.911 174.945 175.800 0.094 0.000 1.105 89 F CA -2.129 55.866 58.000 -0.008 0.000 1.124 89 F CB 0.927 39.848 39.000 -0.133 0.000 1.145 89 F HN 0.415 nan 8.300 nan 0.000 0.505 90 F N 1.583 120.834 119.950 -1.164 0.000 2.773 90 F HA 0.565 5.098 4.527 0.009 0.000 0.314 90 F C -1.917 173.234 175.800 -1.083 0.000 1.160 90 F CA -1.272 56.117 58.000 -1.018 0.000 0.920 90 F CB 1.062 39.636 39.000 -0.710 0.000 1.323 90 F HN 0.374 nan 8.300 nan 0.000 0.457 91 E N 2.061 121.883 120.200 -0.630 0.000 2.166 91 E HA 0.468 4.825 4.350 0.012 0.000 0.275 91 E C -1.293 175.137 176.600 -0.283 0.000 0.941 91 E CA -0.958 55.134 56.400 -0.514 0.000 0.784 91 E CB 2.307 31.841 29.700 -0.277 0.000 1.115 91 E HN 0.693 nan 8.360 nan 0.000 0.399 92 M N 4.567 123.985 119.600 -0.304 0.000 2.167 92 M HA 0.346 4.833 4.480 0.012 0.000 0.333 92 M C -1.594 174.552 176.300 -0.257 0.000 1.030 92 M CA -0.634 54.554 55.300 -0.187 0.000 0.963 92 M CB 0.644 33.193 32.600 -0.086 0.000 1.589 92 M HN 0.432 nan 8.290 nan 0.000 0.431 93 L N 4.470 125.410 121.223 -0.472 0.000 2.326 93 L HA 0.755 5.102 4.340 0.012 0.000 0.278 93 L C 0.431 176.908 176.870 -0.655 0.000 1.092 93 L CA -0.440 53.876 54.840 -0.873 0.000 0.810 93 L CB 1.204 42.188 42.059 -1.792 0.000 1.153 93 L HN 0.865 nan 8.230 nan 0.000 0.439 94 G N 2.118 110.707 108.800 -0.352 0.000 2.706 94 G HA2 0.471 4.438 3.960 0.012 0.000 0.297 94 G HA3 0.471 4.438 3.960 0.012 0.000 0.297 94 G C -1.711 172.761 174.900 -0.712 0.000 1.403 94 G CA -0.647 44.278 45.100 -0.292 0.000 0.954 94 G HN 0.586 nan 8.290 nan 0.000 0.500 95 N N -0.106 118.006 118.700 -0.980 0.000 2.296 95 N HA 0.705 5.452 4.740 0.012 0.000 0.294 95 N C -1.640 173.258 175.510 -1.019 0.000 1.033 95 N CA -0.655 51.663 53.050 -1.219 0.000 0.839 95 N CB 2.179 39.756 38.487 -1.517 0.000 1.395 95 N HN 0.248 nan 8.380 nan 0.000 0.479 96 F N -0.378 119.496 119.950 -0.127 0.000 2.565 96 F HA 0.554 5.091 4.527 0.016 0.000 0.313 96 F C 0.506 175.995 175.800 -0.519 0.000 1.091 96 F CA -1.018 56.794 58.000 -0.313 0.000 0.915 96 F CB 2.136 40.822 39.000 -0.523 0.000 1.208 96 F HN 0.469 nan 8.300 nan 0.000 0.453 97 S N 1.604 117.000 115.700 -0.507 0.000 2.503 97 S HA 0.781 5.258 4.470 0.012 0.000 0.301 97 S C -1.324 172.921 174.600 -0.593 0.000 1.087 97 S CA -0.399 57.417 58.200 -0.640 0.000 1.042 97 S CB 0.466 63.067 63.200 -0.999 0.000 1.043 97 S HN 0.457 nan 8.310 nan 0.000 0.489 98 F N 2.678 122.596 119.950 -0.053 0.000 2.584 98 F HA 0.430 4.961 4.527 0.007 0.000 0.328 98 F C 0.758 176.520 175.800 -0.063 0.000 1.407 98 F CA -0.744 57.221 58.000 -0.059 0.000 1.145 98 F CB 1.198 40.091 39.000 -0.179 0.000 1.440 98 F HN 0.696 nan 8.300 nan 0.000 0.580 99 G N 0.434 109.283 108.800 0.082 0.000 2.522 99 G HA2 0.371 4.338 3.960 0.012 0.000 0.318 99 G HA3 0.371 4.338 3.960 0.012 0.000 0.318 99 G C -0.570 174.321 174.900 -0.015 0.000 1.192 99 G CA -0.136 44.971 45.100 0.010 0.000 0.988 99 G HN 0.326 nan 8.290 nan 0.000 0.480 100 D N 1.325 121.696 120.400 -0.048 0.000 2.541 100 D HA 0.110 4.757 4.640 0.012 0.000 0.261 100 D C 0.728 177.072 176.300 0.073 0.000 1.415 100 D CA 0.169 54.193 54.000 0.040 0.000 1.059 100 D CB -0.001 40.874 40.800 0.125 0.000 0.971 100 D HN 0.461 nan 8.370 nan 0.000 0.308 101 Y N -0.701 119.649 120.300 0.083 0.000 2.314 101 Y HA 0.412 4.971 4.550 0.014 0.000 0.334 101 Y C -0.085 175.925 175.900 0.184 0.000 1.266 101 Y CA -1.080 57.078 58.100 0.096 0.000 1.391 101 Y CB 0.294 38.807 38.460 0.088 0.000 1.306 101 Y HN 0.043 nan 8.280 nan 0.000 0.558 102 F N 1.274 121.241 119.950 0.028 0.000 3.036 102 F HA 0.437 4.970 4.527 0.010 0.000 0.274 102 F C 1.374 177.144 175.800 -0.050 0.000 1.474 102 F CA -1.738 56.222 58.000 -0.066 0.000 0.987 102 F CB 0.430 39.369 39.000 -0.101 0.000 1.877 102 F HN 0.538 nan 8.300 nan 0.000 0.421 103 K N 0.610 120.608 120.400 -0.670 0.000 2.009 103 K HA -0.203 4.124 4.320 0.012 0.000 0.210 103 K C 1.952 178.263 176.600 -0.482 0.000 1.049 103 K CA 1.951 57.719 56.287 -0.864 0.000 0.929 103 K CB -0.309 31.372 32.500 -1.365 0.000 0.714 103 K HN 0.319 nan 8.250 nan 0.000 0.440 104 K N 1.366 121.527 120.400 -0.399 0.000 2.009 104 K HA -0.229 4.098 4.320 0.012 0.000 0.210 104 K C 1.933 178.312 176.600 -0.369 0.000 1.049 104 K CA 1.962 58.016 56.287 -0.389 0.000 0.929 104 K CB 0.075 32.366 32.500 -0.348 0.000 0.714 104 K HN 0.037 nan 8.250 nan 0.000 0.440 105 E N 0.311 120.320 120.200 -0.319 0.000 2.047 105 E HA -0.118 4.239 4.350 0.012 0.000 0.191 105 E C 1.859 178.001 176.600 -0.763 0.000 0.987 105 E CA 1.298 57.301 56.400 -0.662 0.000 0.799 105 E CB -0.337 29.016 29.700 -0.578 0.000 0.752 105 E HN 0.427 nan 8.360 nan 0.000 0.449 106 A N 0.785 123.513 122.820 -0.154 0.000 1.917 106 A HA -0.211 4.116 4.320 0.012 0.000 0.219 106 A C 2.267 179.797 177.584 -0.089 0.000 1.182 106 A CA 1.467 53.547 52.037 0.072 0.000 0.633 106 A CB -0.726 18.400 19.000 0.211 0.000 0.819 106 A HN 0.214 nan 8.150 nan 0.000 0.448 107 I N -1.037 119.395 120.570 -0.229 0.000 2.233 107 I HA -0.202 3.975 4.170 0.012 0.000 0.243 107 I C 2.531 178.489 176.117 -0.265 0.000 1.093 107 I CA 1.317 62.398 61.300 -0.366 0.000 1.380 107 I CB -0.482 37.058 38.000 -0.768 0.000 1.067 107 I HN 0.422 nan 8.210 nan 0.000 0.413 108 E N 0.335 120.368 120.200 -0.277 0.000 2.049 108 E HA -0.255 4.102 4.350 0.012 0.000 0.198 108 E C 2.247 178.923 176.600 0.127 0.000 1.007 108 E CA 1.788 58.126 56.400 -0.103 0.000 0.809 108 E CB -0.188 29.401 29.700 -0.185 0.000 0.749 108 E HN 0.416 nan 8.360 nan 0.000 0.450 109 Y N 0.253 120.606 120.300 0.088 0.000 2.097 109 Y HA -0.183 4.373 4.550 0.011 0.000 0.282 109 Y C 2.403 178.415 175.900 0.186 0.000 1.152 109 Y CA 0.787 58.992 58.100 0.175 0.000 1.136 109 Y CB -1.285 37.299 38.460 0.207 0.000 0.975 109 Y HN 0.052 nan 8.280 nan 0.000 0.498 110 A N 0.153 123.114 122.820 0.236 0.000 1.908 110 A HA -0.225 4.102 4.320 0.012 0.000 0.218 110 A C 2.255 179.995 177.584 0.260 0.000 1.181 110 A CA 1.490 53.528 52.037 0.002 0.000 0.627 110 A CB -1.411 17.260 19.000 -0.549 0.000 0.818 110 A HN 0.758 nan 8.150 nan 0.000 0.445 111 W N 0.665 122.024 121.300 0.099 0.000 2.379 111 W HA -0.159 4.508 4.660 0.011 0.000 0.307 111 W C 1.926 178.516 176.519 0.119 0.000 1.200 111 W CA 1.840 59.275 57.345 0.148 0.000 1.297 111 W CB -0.244 29.276 29.460 0.100 0.000 1.140 111 W HN 0.601 nan 8.180 nan 0.000 0.507 112 E N -0.013 120.302 120.200 0.191 0.000 2.038 112 E HA -0.312 4.045 4.350 0.012 0.000 0.195 112 E C 2.217 178.753 176.600 -0.105 0.000 1.000 112 E CA 1.922 58.370 56.400 0.079 0.000 0.803 112 E CB -0.881 29.000 29.700 0.302 0.000 0.750 112 E HN 0.161 nan 8.360 nan 0.000 0.448 113 F N 0.724 120.450 119.950 -0.373 0.000 2.095 113 F HA -0.215 4.320 4.527 0.013 0.000 0.298 113 F C 2.034 177.637 175.800 -0.328 0.000 1.104 113 F CA 1.401 58.976 58.000 -0.709 0.000 1.232 113 F CB -0.332 38.156 39.000 -0.853 0.000 0.987 113 F HN -0.089 nan 8.300 nan 0.000 0.475 114 V N 0.003 119.827 119.914 -0.150 0.000 2.548 114 V HA -0.246 3.881 4.120 0.012 0.000 0.249 114 V C 2.410 178.266 176.094 -0.396 0.000 1.055 114 V CA 2.138 64.303 62.300 -0.224 0.000 1.065 114 V CB -1.169 30.660 31.823 0.010 0.000 0.681 114 V HN 0.615 nan 8.190 nan 0.000 0.462 115 T N -2.228 112.019 114.554 -0.512 0.000 2.852 115 T HA -0.043 4.314 4.350 0.012 0.000 0.256 115 T C 1.698 176.194 174.700 -0.339 0.000 1.038 115 T CA 0.836 62.625 62.100 -0.518 0.000 1.141 115 T CB -0.118 68.299 68.868 -0.752 0.000 0.869 115 T HN 0.390 nan 8.240 nan 0.000 0.439 116 E N 1.215 121.236 120.200 -0.298 0.000 2.024 116 E HA 0.096 4.453 4.350 0.012 0.000 0.190 116 E C 2.653 179.104 176.600 -0.248 0.000 0.974 116 E CA 0.728 57.006 56.400 -0.204 0.000 0.810 116 E CB -0.853 28.785 29.700 -0.103 0.000 0.775 116 E HN 0.396 nan 8.360 nan 0.000 0.453 117 V N 1.703 121.392 119.914 -0.375 0.000 2.379 117 V HA -0.136 3.991 4.120 0.012 0.000 0.245 117 V C 2.472 178.268 176.094 -0.497 0.000 1.044 117 V CA 1.210 63.246 62.300 -0.440 0.000 1.036 117 V CB -0.463 30.983 31.823 -0.628 0.000 0.664 117 V HN 0.137 nan 8.190 nan 0.000 0.453 118 L N -0.912 119.934 121.223 -0.629 0.000 2.341 118 L HA 0.119 4.466 4.340 0.012 0.000 0.214 118 L C 1.326 178.027 176.870 -0.282 0.000 1.115 118 L CA 0.341 54.905 54.840 -0.460 0.000 0.820 118 L CB -0.176 41.596 42.059 -0.479 0.000 0.944 118 L HN 0.243 nan 8.230 nan 0.000 0.452 119 K N 0.162 120.400 120.400 -0.269 0.000 3.341 119 K HA -0.156 4.171 4.320 0.012 0.000 0.305 119 K C -0.113 176.391 176.600 -0.159 0.000 1.270 119 K CA 0.646 56.820 56.287 -0.189 0.000 0.897 119 K CB -2.113 30.301 32.500 -0.143 0.000 1.264 119 K HN 0.288 nan 8.250 nan 0.000 0.468 120 L N 2.784 123.898 121.223 -0.182 0.000 2.367 120 L HA 0.158 4.505 4.340 0.012 0.000 0.275 120 L C -1.382 175.408 176.870 -0.133 0.000 1.129 120 L CA -1.626 53.134 54.840 -0.132 0.000 0.839 120 L CB 0.186 42.176 42.059 -0.116 0.000 1.133 120 L HN -0.120 nan 8.230 nan 0.000 0.453 121 P HA -0.050 nan 4.420 nan 0.000 0.262 121 P C -0.094 177.178 177.300 -0.046 0.000 1.182 121 P CA -0.053 63.016 63.100 -0.051 0.000 0.761 121 P CB 0.457 32.148 31.700 -0.014 0.000 0.795 122 K N 3.729 124.108 120.400 -0.035 0.000 2.217 122 K HA -0.121 4.206 4.320 0.012 0.000 0.202 122 K C 1.203 177.876 176.600 0.122 0.000 1.051 122 K CA 1.019 57.335 56.287 0.048 0.000 0.952 122 K CB -0.122 32.489 32.500 0.186 0.000 0.736 122 K HN 0.343 nan 8.250 nan 0.000 0.453 123 E N 0.969 121.203 120.200 0.056 0.000 2.482 123 E HA -0.073 4.284 4.350 0.012 0.000 0.196 123 E C 0.701 177.302 176.600 0.002 0.000 1.047 123 E CA 0.497 56.907 56.400 0.017 0.000 0.869 123 E CB 0.126 29.836 29.700 0.016 0.000 0.836 123 E HN 0.208 nan 8.360 nan 0.000 0.520 124 K N 0.814 121.239 120.400 0.041 0.000 2.399 124 K HA 0.332 4.659 4.320 0.012 0.000 0.204 124 K C 0.107 176.796 176.600 0.147 0.000 1.023 124 K CA -0.103 56.246 56.287 0.104 0.000 1.127 124 K CB 0.566 33.125 32.500 0.099 0.000 0.856 124 K HN 0.163 nan 8.250 nan 0.000 0.514 125 L N 0.938 122.201 121.223 0.067 0.000 2.313 125 L HA 0.405 4.752 4.340 0.012 0.000 0.283 125 L C -0.604 176.218 176.870 -0.079 0.000 1.013 125 L CA -0.984 53.924 54.840 0.113 0.000 0.816 125 L CB 0.897 43.065 42.059 0.181 0.000 1.236 125 L HN -0.031 nan 8.230 nan 0.000 0.419 126 Y N 1.939 122.194 120.300 -0.075 0.000 2.487 126 Y HA 0.647 5.204 4.550 0.011 0.000 0.337 126 Y C 0.126 175.828 175.900 -0.330 0.000 1.076 126 Y CA -0.848 57.020 58.100 -0.388 0.000 1.115 126 Y CB 2.313 40.288 38.460 -0.809 0.000 1.235 126 Y HN 0.303 nan 8.280 nan 0.000 0.468 127 V N -0.590 119.064 119.914 -0.434 0.000 2.876 127 V HA 0.867 4.994 4.120 0.012 0.000 0.312 127 V C -0.695 175.248 176.094 -0.251 0.000 1.085 127 V CA -0.933 61.089 62.300 -0.463 0.000 0.945 127 V CB 1.596 32.648 31.823 -1.286 0.000 1.017 127 V HN 0.743 nan 8.190 nan 0.000 0.428 128 S N 2.631 118.377 115.700 0.077 0.000 2.503 128 S HA 0.944 5.421 4.470 0.012 0.000 0.301 128 S C -0.417 174.330 174.600 0.245 0.000 1.087 128 S CA -0.188 58.185 58.200 0.288 0.000 1.042 128 S CB 1.394 64.945 63.200 0.584 0.000 1.043 128 S HN 2.194 nan 8.310 nan 0.000 0.489 129 V N 0.051 120.149 119.914 0.307 0.000 3.141 129 V HA 0.671 4.798 4.120 0.012 0.000 0.312 129 V C -0.906 175.432 176.094 0.408 0.000 1.157 129 V CA -1.341 61.190 62.300 0.385 0.000 1.041 129 V CB 1.066 33.141 31.823 0.421 0.000 1.071 129 V HN 0.931 nan 8.190 nan 0.000 0.441 130 Y N 2.602 123.091 120.300 0.315 0.000 2.442 130 Y HA 0.288 4.848 4.550 0.017 0.000 0.330 130 Y C 1.842 177.884 175.900 0.236 0.000 1.129 130 Y CA -0.178 58.102 58.100 0.300 0.000 1.365 130 Y CB 1.406 40.108 38.460 0.404 0.000 1.233 130 Y HN 0.930 nan 8.280 nan 0.000 0.529 131 K N 1.416 121.606 120.400 -0.350 0.000 2.160 131 K HA -0.198 4.129 4.320 0.012 0.000 0.206 131 K C 0.438 176.864 176.600 -0.290 0.000 1.047 131 K CA 2.225 58.338 56.287 -0.290 0.000 0.930 131 K CB 0.011 32.334 32.500 -0.294 0.000 0.720 131 K HN 0.535 nan 8.250 nan 0.000 0.450 132 D N 0.859 120.962 120.400 -0.496 0.000 2.339 132 D HA -0.020 4.627 4.640 0.012 0.000 0.217 132 D C -0.367 176.030 176.300 0.163 0.000 1.050 132 D CA 0.468 54.400 54.000 -0.114 0.000 0.856 132 D CB 0.038 40.822 40.800 -0.027 0.000 0.922 132 D HN 0.213 nan 8.370 nan 0.000 0.518 133 D N 0.921 121.481 120.400 0.267 0.000 2.468 133 D HA 0.058 4.705 4.640 0.012 0.000 0.218 133 D C 0.827 177.253 176.300 0.210 0.000 1.155 133 D CA -0.008 54.185 54.000 0.321 0.000 0.924 133 D CB 0.504 41.571 40.800 0.444 0.000 1.029 133 D HN 0.049 nan 8.370 nan 0.000 0.515 134 E N 1.936 122.225 120.200 0.147 0.000 2.112 134 E HA -0.119 4.238 4.350 0.012 0.000 0.190 134 E C 1.476 178.155 176.600 0.132 0.000 0.979 134 E CA 0.330 56.803 56.400 0.122 0.000 0.814 134 E CB 0.282 30.024 29.700 0.070 0.000 0.762 134 E HN 0.581 nan 8.360 nan 0.000 0.460 135 E N 1.277 121.523 120.200 0.076 0.000 2.058 135 E HA -0.255 4.102 4.350 0.012 0.000 0.194 135 E C 2.022 178.589 176.600 -0.055 0.000 0.997 135 E CA 1.289 57.685 56.400 -0.007 0.000 0.801 135 E CB -0.079 29.589 29.700 -0.054 0.000 0.746 135 E HN 0.236 nan 8.360 nan 0.000 0.450 136 A N 0.170 122.971 122.820 -0.032 0.000 1.898 136 A HA -0.177 4.150 4.320 0.012 0.000 0.216 136 A C 2.072 179.763 177.584 0.178 0.000 1.181 136 A CA 1.382 53.395 52.037 -0.039 0.000 0.620 136 A CB -1.008 18.032 19.000 0.068 0.000 0.819 136 A HN 0.594 nan 8.150 nan 0.000 0.442 137 Y N 0.484 120.876 120.300 0.154 0.000 2.128 137 Y HA -0.263 4.293 4.550 0.011 0.000 0.284 137 Y C 2.572 178.542 175.900 0.116 0.000 1.154 137 Y CA 2.337 60.547 58.100 0.183 0.000 1.149 137 Y CB -0.265 38.268 38.460 0.121 0.000 0.976 137 Y HN 0.290 nan 8.280 nan 0.000 0.505 138 R N 0.652 121.267 120.500 0.190 0.000 2.094 138 R HA -0.230 4.117 4.340 0.012 0.000 0.239 138 R C 2.232 178.490 176.300 -0.069 0.000 1.137 138 R CA 2.521 58.658 56.100 0.063 0.000 0.943 138 R CB -0.797 29.532 30.300 0.048 0.000 0.850 138 R HN 0.537 nan 8.270 nan 0.000 0.433 139 I N -0.573 119.912 120.570 -0.142 0.000 2.151 139 I HA -0.330 3.847 4.170 0.012 0.000 0.243 139 I C 2.215 178.158 176.117 -0.290 0.000 1.080 139 I CA 1.861 63.001 61.300 -0.266 0.000 1.339 139 I CB -0.426 37.300 38.000 -0.457 0.000 1.039 139 I HN 0.345 nan 8.210 nan 0.000 0.409 140 W N 0.672 121.829 121.300 -0.238 0.000 2.378 140 W HA -0.204 4.462 4.660 0.010 0.000 0.313 140 W C 2.685 178.972 176.519 -0.387 0.000 1.197 140 W CA 1.295 58.441 57.345 -0.332 0.000 1.304 140 W CB -0.571 28.694 29.460 -0.326 0.000 1.148 140 W HN 0.131 nan 8.180 nan 0.000 0.494 141 N N 0.234 118.817 118.700 -0.195 0.000 2.080 141 N HA -0.162 4.585 4.740 0.012 0.000 0.189 141 N C 1.515 176.933 175.510 -0.154 0.000 1.036 141 N CA 1.989 54.876 53.050 -0.272 0.000 0.846 141 N CB -0.311 37.890 38.487 -0.476 0.000 1.015 141 N HN 0.156 nan 8.380 nan 0.000 0.423 142 E N -1.509 118.628 120.200 -0.106 0.000 2.024 142 E HA -0.132 4.225 4.350 0.012 0.000 0.190 142 E C 1.767 178.326 176.600 -0.068 0.000 0.974 142 E CA 0.721 57.086 56.400 -0.059 0.000 0.810 142 E CB -0.239 29.452 29.700 -0.015 0.000 0.775 142 E HN 0.471 nan 8.360 nan 0.000 0.453 143 H N 0.600 119.570 119.070 -0.167 0.000 2.307 143 H HA -0.035 4.528 4.556 0.012 0.000 0.303 143 H C 1.940 177.133 175.328 -0.225 0.000 1.073 143 H CA 1.478 57.416 56.048 -0.182 0.000 1.338 143 H CB 0.090 29.727 29.762 -0.208 0.000 1.389 143 H HN 0.054 nan 8.280 nan 0.000 0.503 144 I N -0.493 119.900 120.570 -0.295 0.000 2.353 144 I HA 0.036 4.213 4.170 0.012 0.000 0.248 144 I C 1.645 177.508 176.117 -0.422 0.000 1.119 144 I CA 1.535 62.548 61.300 -0.479 0.000 1.417 144 I CB -1.091 36.527 38.000 -0.636 0.000 1.078 144 I HN 0.655 nan 8.210 nan 0.000 0.421 145 G N 1.393 110.016 108.800 -0.294 0.000 2.141 145 G HA2 -0.170 3.797 3.960 0.012 0.000 0.195 145 G HA3 -0.170 3.797 3.960 0.012 0.000 0.195 145 G C 0.174 174.944 174.900 -0.215 0.000 1.012 145 G CA -0.469 44.502 45.100 -0.214 0.000 0.696 145 G HN 0.148 nan 8.290 nan 0.000 0.508 146 I N 1.182 121.599 120.570 -0.254 0.000 2.452 146 I HA 0.222 4.399 4.170 0.012 0.000 0.287 146 I C -1.669 174.331 176.117 -0.195 0.000 1.079 146 I CA -2.490 58.664 61.300 -0.243 0.000 1.387 146 I CB 0.061 37.897 38.000 -0.273 0.000 1.404 146 I HN -0.095 nan 8.210 nan 0.000 0.522 147 P HA 0.027 nan 4.420 nan 0.000 0.267 147 P C 0.976 178.207 177.300 -0.115 0.000 1.200 147 P CA 0.002 63.034 63.100 -0.113 0.000 0.772 147 P CB 0.482 32.127 31.700 -0.093 0.000 0.855 148 S N 1.332 117.005 115.700 -0.045 0.000 2.440 148 S HA -0.223 4.254 4.470 0.012 0.000 0.238 148 S C 1.137 175.764 174.600 0.045 0.000 1.010 148 S CA 1.362 59.583 58.200 0.034 0.000 0.972 148 S CB -0.913 62.365 63.200 0.131 0.000 0.774 148 S HN 0.435 nan 8.310 nan 0.000 0.501 149 E N 1.327 121.530 120.200 0.006 0.000 2.358 149 E HA 0.079 4.436 4.350 0.012 0.000 0.195 149 E C 1.521 178.121 176.600 -0.000 0.000 1.010 149 E CA 0.554 56.979 56.400 0.041 0.000 0.856 149 E CB -0.125 29.598 29.700 0.038 0.000 0.795 149 E HN 0.556 nan 8.360 nan 0.000 0.504 150 R N 0.592 120.975 120.500 -0.196 0.000 2.696 150 R HA 0.361 4.708 4.340 0.012 0.000 0.355 150 R C -0.367 175.642 176.300 -0.484 0.000 1.138 150 R CA -0.047 55.753 56.100 -0.500 0.000 1.059 150 R CB 0.335 30.149 30.300 -0.810 0.000 1.380 150 R HN 0.127 nan 8.270 nan 0.000 0.578 151 I N 0.601 121.000 120.570 -0.286 0.000 2.498 151 I HA 0.364 4.541 4.170 0.012 0.000 0.290 151 I C -0.776 175.358 176.117 0.028 0.000 1.032 151 I CA -0.878 60.282 61.300 -0.234 0.000 1.073 151 I CB 1.799 39.726 38.000 -0.122 0.000 1.251 151 I HN -0.093 nan 8.210 nan 0.000 0.426 152 W N 5.033 126.372 121.300 0.064 0.000 2.475 152 W HA 0.500 5.166 4.660 0.010 0.000 0.317 152 W C -0.054 176.526 176.519 0.101 0.000 1.046 152 W CA -0.979 56.399 57.345 0.054 0.000 1.215 152 W CB 1.158 30.603 29.460 -0.026 0.000 1.335 152 W HN 0.280 nan 8.180 nan 0.000 0.471 153 R N 3.377 124.057 120.500 0.300 0.000 2.198 153 R HA 0.571 4.918 4.340 0.012 0.000 0.339 153 R C -0.134 176.241 176.300 0.125 0.000 1.020 153 R CA -0.363 55.849 56.100 0.186 0.000 0.864 153 R CB 0.809 31.151 30.300 0.070 0.000 1.105 153 R HN 0.370 nan 8.270 nan 0.000 0.463 154 L N 0.689 122.010 121.223 0.163 0.000 2.260 154 L HA 0.647 4.994 4.340 0.012 0.000 0.265 154 L C 1.105 178.066 176.870 0.152 0.000 1.015 154 L CA -1.070 53.853 54.840 0.138 0.000 0.826 154 L CB 1.456 43.625 42.059 0.184 0.000 1.373 154 L HN 0.597 nan 8.230 nan 0.000 0.450 155 G N -0.647 108.252 108.800 0.165 0.000 2.510 155 G HA2 0.218 4.185 3.960 0.012 0.000 0.280 155 G HA3 0.218 4.185 3.960 0.012 0.000 0.280 155 G C 0.270 175.447 174.900 0.461 0.000 1.386 155 G CA -0.117 45.122 45.100 0.231 0.000 1.047 155 G HN 0.681 nan 8.290 nan 0.000 0.527 156 E N -0.286 120.167 120.200 0.422 0.000 2.106 156 E HA -0.045 4.312 4.350 0.012 0.000 0.192 156 E C 2.321 179.069 176.600 0.247 0.000 0.984 156 E CA 0.887 57.478 56.400 0.318 0.000 0.806 156 E CB 0.096 29.874 29.700 0.129 0.000 0.750 156 E HN 0.430 nan 8.360 nan 0.000 0.458 157 E N 0.549 120.864 120.200 0.192 0.000 2.150 157 E HA -0.146 4.211 4.350 0.012 0.000 0.193 157 E C 0.956 177.666 176.600 0.182 0.000 0.985 157 E CA 1.209 57.703 56.400 0.158 0.000 0.814 157 E CB -0.038 29.731 29.700 0.115 0.000 0.752 157 E HN 0.393 nan 8.360 nan 0.000 0.466 158 D N -0.626 119.903 120.400 0.214 0.000 2.324 158 D HA 0.008 4.655 4.640 0.012 0.000 0.212 158 D C 0.625 177.088 176.300 0.273 0.000 0.984 158 D CA 0.529 54.665 54.000 0.227 0.000 0.885 158 D CB 0.111 41.036 40.800 0.208 0.000 0.996 158 D HN 0.041 nan 8.370 nan 0.000 0.505 159 N N -1.181 117.722 118.700 0.338 0.000 2.377 159 N HA 0.222 4.969 4.740 0.012 0.000 0.259 159 N C -1.278 174.417 175.510 0.309 0.000 1.332 159 N CA -0.233 53.031 53.050 0.357 0.000 0.877 159 N CB 1.015 39.785 38.487 0.472 0.000 1.299 159 N HN -0.066 nan 8.380 nan 0.000 0.501 160 F N 0.441 120.427 119.950 0.060 0.000 2.529 160 F HA 0.483 5.013 4.527 0.006 0.000 0.320 160 F C -1.122 174.748 175.800 0.117 0.000 1.118 160 F CA -1.053 56.925 58.000 -0.036 0.000 0.915 160 F CB 1.188 40.036 39.000 -0.253 0.000 1.161 160 F HN -0.019 nan 8.300 nan 0.000 0.445 161 W N 6.743 127.883 121.300 -0.266 0.000 2.627 161 W HA 0.613 5.293 4.660 0.035 0.000 0.339 161 W C -1.560 174.919 176.519 -0.066 0.000 1.058 161 W CA -0.489 56.784 57.345 -0.119 0.000 1.223 161 W CB 1.400 30.759 29.460 -0.169 0.000 1.389 161 W HN 0.571 nan 8.180 nan 0.000 0.541 162 Q N 5.282 124.473 119.800 -1.015 0.000 2.359 162 Q HA 0.306 4.653 4.340 0.012 0.000 0.274 162 Q C 0.098 175.132 176.000 -1.609 0.000 1.074 162 Q CA -0.887 54.314 55.803 -1.004 0.000 0.810 162 Q CB 2.448 30.960 28.738 -0.376 0.000 1.342 162 Q HN 0.825 nan 8.270 nan 0.000 0.427 163 M N 1.142 119.997 119.600 -1.243 0.000 2.254 163 M HA 0.170 4.657 4.480 0.012 0.000 0.265 163 M C 0.123 176.242 176.300 -0.302 0.000 1.066 163 M CA 1.944 56.841 55.300 -0.671 0.000 1.123 163 M CB 0.271 32.756 32.600 -0.192 0.000 1.388 163 M HN 0.913 nan 8.290 nan 0.000 0.425 164 G N -1.161 107.486 108.800 -0.254 0.000 2.619 164 G HA2 0.184 4.151 3.960 0.012 0.000 0.305 164 G HA3 0.184 4.151 3.960 0.012 0.000 0.305 164 G C -0.804 174.030 174.900 -0.110 0.000 1.330 164 G CA 0.054 45.077 45.100 -0.128 0.000 0.789 164 G HN 0.280 nan 8.290 nan 0.000 0.487 165 D N -0.977 119.387 120.400 -0.059 0.000 2.219 165 D HA -0.076 4.571 4.640 0.012 0.000 0.205 165 D C 1.541 177.826 176.300 -0.025 0.000 0.970 165 D CA 1.638 55.615 54.000 -0.038 0.000 0.851 165 D CB -0.289 40.499 40.800 -0.021 0.000 0.943 165 D HN 0.638 nan 8.370 nan 0.000 0.488 166 V N -4.200 115.702 119.914 -0.020 0.000 2.960 166 V HA 0.825 4.952 4.120 0.012 0.000 0.315 166 V C 0.401 176.495 176.094 0.000 0.000 1.087 166 V CA -0.034 62.265 62.300 -0.001 0.000 0.982 166 V CB 1.325 33.154 31.823 0.009 0.000 1.039 166 V HN 0.507 nan 8.190 nan 0.000 0.437 167 G N 2.739 111.554 108.800 0.025 0.000 2.447 167 G HA2 -0.007 3.960 3.960 0.012 0.000 0.220 167 G HA3 -0.007 3.960 3.960 0.012 0.000 0.220 167 G C -3.253 171.683 174.900 0.060 0.000 1.261 167 G CA -0.403 44.723 45.100 0.044 0.000 1.000 167 G HN 0.901 nan 8.290 nan 0.000 0.515 168 P HA 0.420 nan 4.420 nan 0.000 0.265 168 P C 0.568 177.935 177.300 0.111 0.000 1.193 168 P CA 0.780 63.967 63.100 0.144 0.000 0.765 168 P CB 0.284 32.103 31.700 0.198 0.000 0.823 169 C N 1.114 120.536 119.300 0.203 0.000 3.276 169 C HA 1.010 5.477 4.460 0.012 0.000 0.370 169 C C 0.005 175.119 174.990 0.207 0.000 1.624 169 C CA -0.086 59.044 59.018 0.187 0.000 1.179 169 C CB 1.190 29.018 27.740 0.147 0.000 1.909 169 C HN 0.832 nan 8.230 nan 0.000 0.434 170 G N -0.387 108.329 108.800 -0.141 0.000 2.336 170 G HA2 0.551 4.518 3.960 0.012 0.000 0.300 170 G HA3 0.551 4.518 3.960 0.012 0.000 0.300 170 G C -3.650 170.555 174.900 -1.159 0.000 1.375 170 G CA -0.244 44.570 45.100 -0.478 0.000 0.885 170 G HN 0.749 nan 8.290 nan 0.000 0.599 171 P HA 0.449 nan 4.420 nan 0.000 0.274 171 P C -0.131 177.092 177.300 -0.129 0.000 1.246 171 P CA -0.039 62.882 63.100 -0.298 0.000 0.795 171 P CB 1.528 33.402 31.700 0.290 0.000 1.006 172 S N -0.819 114.849 115.700 -0.054 0.000 2.595 172 S HA 0.654 5.131 4.470 0.012 0.000 0.281 172 S C -0.827 173.750 174.600 -0.038 0.000 1.117 172 S CA -0.807 57.225 58.200 -0.280 0.000 0.873 172 S CB 1.451 64.552 63.200 -0.166 0.000 1.108 172 S HN 0.432 nan 8.310 nan 0.000 0.477 173 S N 0.240 115.838 115.700 -0.169 0.000 2.594 173 S HA 0.476 4.953 4.470 0.012 0.000 0.296 173 S C -1.331 173.280 174.600 0.018 0.000 1.124 173 S CA -0.555 57.720 58.200 0.125 0.000 1.011 173 S CB 0.903 64.383 63.200 0.467 0.000 1.016 173 S HN 0.729 nan 8.310 nan 0.000 0.485 174 E N 3.460 123.678 120.200 0.030 0.000 2.191 174 E HA 0.479 4.836 4.350 0.012 0.000 0.274 174 E C -0.808 175.605 176.600 -0.312 0.000 0.948 174 E CA -0.665 55.639 56.400 -0.161 0.000 0.802 174 E CB 1.857 31.408 29.700 -0.249 0.000 1.137 174 E HN 0.565 nan 8.360 nan 0.000 0.397 175 I N 3.233 123.626 120.570 -0.296 0.000 2.336 175 I HA 0.275 4.452 4.170 0.012 0.000 0.292 175 I C -0.863 175.092 176.117 -0.271 0.000 0.991 175 I CA -0.567 60.633 61.300 -0.167 0.000 1.227 175 I CB 0.450 38.520 38.000 0.116 0.000 1.366 175 I HN 0.436 nan 8.210 nan 0.000 0.466 176 Y N 4.629 124.987 120.300 0.096 0.000 2.549 176 Y HA 0.640 5.197 4.550 0.011 0.000 0.339 176 Y C -0.149 175.862 175.900 0.184 0.000 1.053 176 Y CA -1.132 57.062 58.100 0.157 0.000 1.105 176 Y CB 1.763 40.332 38.460 0.182 0.000 1.258 176 Y HN 0.104 nan 8.280 nan 0.000 0.478 177 V N 1.443 121.563 119.914 0.343 0.000 2.444 177 V HA 0.163 4.290 4.120 0.012 0.000 0.294 177 V C -0.781 175.472 176.094 0.264 0.000 1.022 177 V CA -0.948 61.506 62.300 0.258 0.000 0.850 177 V CB 1.515 33.422 31.823 0.141 0.000 0.992 177 V HN 0.700 nan 8.190 nan 0.000 0.426 178 D N 4.014 124.604 120.400 0.316 0.000 2.348 178 D HA 0.132 4.779 4.640 0.012 0.000 0.259 178 D C 1.174 177.533 176.300 0.098 0.000 1.296 178 D CA 0.100 54.218 54.000 0.195 0.000 0.931 178 D CB 0.685 41.714 40.800 0.381 0.000 1.067 178 D HN 0.431 nan 8.370 nan 0.000 0.503 179 R N 2.053 122.580 120.500 0.045 0.000 2.299 179 R HA 0.266 4.613 4.340 0.012 0.000 0.197 179 R C 1.031 177.472 176.300 0.234 0.000 0.971 179 R CA 0.407 56.584 56.100 0.128 0.000 1.030 179 R CB 0.283 30.603 30.300 0.033 0.000 0.932 179 R HN 0.597 nan 8.270 nan 0.000 0.477 180 G N 0.328 109.201 108.800 0.122 0.000 2.362 180 G HA2 -0.130 3.837 3.960 0.012 0.000 0.656 180 G HA3 -0.130 3.837 3.960 0.012 0.000 0.656 180 G C -0.521 174.353 174.900 -0.043 0.000 1.376 180 G CA -0.904 44.217 45.100 0.036 0.000 0.971 180 G HN 0.050 nan 8.290 nan 0.000 0.636 181 E N 0.362 120.519 120.200 -0.073 0.000 2.338 181 E HA -0.013 4.344 4.350 0.012 0.000 0.197 181 E C 2.207 178.720 176.600 -0.144 0.000 1.007 181 E CA 1.323 57.677 56.400 -0.076 0.000 0.849 181 E CB 0.005 29.681 29.700 -0.039 0.000 0.774 181 E HN 0.786 nan 8.360 nan 0.000 0.506 182 E N 0.109 120.135 120.200 -0.290 0.000 2.515 182 E HA -0.148 4.209 4.350 0.012 0.000 0.201 182 E C -0.285 175.988 176.600 -0.545 0.000 1.071 182 E CA 0.548 56.680 56.400 -0.447 0.000 0.880 182 E CB -0.112 29.224 29.700 -0.607 0.000 0.828 182 E HN 0.271 nan 8.360 nan 0.000 0.540 183 Y N 0.270 120.535 120.300 -0.059 0.000 2.686 183 Y HA 0.512 5.070 4.550 0.012 0.000 0.330 183 Y C 0.451 176.308 175.900 -0.073 0.000 1.082 183 Y CA -1.357 56.706 58.100 -0.063 0.000 1.158 183 Y CB 1.237 39.650 38.460 -0.078 0.000 1.333 183 Y HN -0.170 nan 8.280 nan 0.000 0.519 184 E N -0.324 119.962 120.200 0.143 0.000 2.317 184 E HA 0.469 4.826 4.350 0.012 0.000 0.270 184 E C 0.296 176.930 176.600 0.056 0.000 0.885 184 E CA 0.035 56.475 56.400 0.066 0.000 0.760 184 E CB 2.202 31.936 29.700 0.057 0.000 1.227 184 E HN 0.750 nan 8.360 nan 0.000 0.434 185 G N 3.683 112.526 108.800 0.071 0.000 2.634 185 G HA2 -0.380 3.587 3.960 0.012 0.000 0.309 185 G HA3 -0.380 3.587 3.960 0.012 0.000 0.309 185 G C 0.586 175.561 174.900 0.124 0.000 1.265 185 G CA 0.808 45.963 45.100 0.090 0.000 0.998 185 G HN 0.725 nan 8.290 nan 0.000 0.551 186 D N 0.503 120.962 120.400 0.097 0.000 2.371 186 D HA 0.030 4.677 4.640 0.012 0.000 0.221 186 D C 1.712 178.063 176.300 0.084 0.000 0.986 186 D CA 1.470 55.546 54.000 0.127 0.000 0.899 186 D CB -0.133 40.738 40.800 0.118 0.000 0.902 186 D HN 0.466 nan 8.370 nan 0.000 0.530 187 E N 0.537 120.755 120.200 0.029 0.000 2.170 187 E HA -0.045 4.312 4.350 0.012 0.000 0.191 187 E C 2.054 178.572 176.600 -0.137 0.000 0.981 187 E CA 0.244 56.608 56.400 -0.059 0.000 0.830 187 E CB 0.120 29.788 29.700 -0.053 0.000 0.775 187 E HN 0.440 nan 8.360 nan 0.000 0.470 188 R N -0.300 120.153 120.500 -0.079 0.000 2.057 188 R HA -0.053 4.294 4.340 0.012 0.000 0.224 188 R C 0.354 176.476 176.300 -0.295 0.000 1.136 188 R CA 0.710 56.696 56.100 -0.190 0.000 0.968 188 R CB 0.009 30.104 30.300 -0.342 0.000 0.863 188 R HN 0.004 nan 8.270 nan 0.000 0.433 189 Y N 1.705 122.052 120.300 0.079 0.000 2.817 189 Y HA 0.245 4.802 4.550 0.011 0.000 0.339 189 Y C -0.558 175.478 175.900 0.225 0.000 1.281 189 Y CA -0.789 57.385 58.100 0.124 0.000 1.564 189 Y CB 0.354 38.861 38.460 0.078 0.000 1.628 189 Y HN 0.078 nan 8.280 nan 0.000 0.489 190 L N 2.821 124.196 121.223 0.254 0.000 2.315 190 L HA 0.187 4.534 4.340 0.012 0.000 0.283 190 L C 0.488 177.514 176.870 0.261 0.000 1.089 190 L CA 0.005 54.966 54.840 0.201 0.000 0.833 190 L CB 0.399 42.488 42.059 0.050 0.000 1.170 190 L HN 0.429 nan 8.230 nan 0.000 0.442 191 E N 4.936 125.299 120.200 0.273 0.000 2.384 191 E HA 0.023 4.380 4.350 0.012 0.000 0.266 191 E C 0.593 177.196 176.600 0.005 0.000 1.012 191 E CA 0.297 56.724 56.400 0.045 0.000 0.901 191 E CB 0.624 30.325 29.700 0.001 0.000 0.967 191 E HN 0.770 nan 8.360 nan 0.000 0.435 192 I N 1.426 121.991 120.570 -0.008 0.000 4.526 192 I HA 0.399 4.576 4.170 0.012 0.000 0.330 192 I C -0.309 175.851 176.117 0.072 0.000 1.323 192 I CA -0.578 60.733 61.300 0.017 0.000 1.218 192 I CB 0.732 38.758 38.000 0.043 0.000 1.233 192 I HN 0.268 nan 8.210 nan 0.000 0.430 193 W N 2.532 123.780 121.300 -0.087 0.000 3.439 193 W HA 0.490 5.156 4.660 0.009 0.000 0.323 193 W C -1.920 174.544 176.519 -0.091 0.000 1.174 193 W CA -1.308 56.009 57.345 -0.046 0.000 1.224 193 W CB 1.628 31.116 29.460 0.046 0.000 1.348 193 W HN -0.126 nan 8.180 nan 0.000 0.498 194 N N 4.323 123.244 118.700 0.369 0.000 2.443 194 N HA 0.516 5.263 4.740 0.012 0.000 0.269 194 N C -1.387 174.096 175.510 -0.045 0.000 0.985 194 N CA -0.192 52.905 53.050 0.078 0.000 0.921 194 N CB 0.952 39.465 38.487 0.044 0.000 1.195 194 N HN 0.333 nan 8.380 nan 0.000 0.492 195 L N 2.965 124.040 121.223 -0.247 0.000 2.265 195 L HA 0.525 4.872 4.340 0.012 0.000 0.289 195 L C -0.426 175.988 176.870 -0.759 0.000 1.033 195 L CA -1.089 53.485 54.840 -0.443 0.000 0.814 195 L CB 1.432 43.246 42.059 -0.409 0.000 1.203 195 L HN 0.132 nan 8.230 nan 0.000 0.423 196 V N 3.868 123.364 119.914 -0.697 0.000 2.370 196 V HA 0.304 4.431 4.120 0.012 0.000 0.283 196 V C -0.339 175.362 176.094 -0.655 0.000 1.023 196 V CA -0.315 61.506 62.300 -0.799 0.000 0.857 196 V CB 1.220 32.471 31.823 -0.953 0.000 0.985 196 V HN 0.372 nan 8.190 nan 0.000 0.443 197 F N 4.528 124.341 119.950 -0.228 0.000 2.384 197 F HA 0.452 4.986 4.527 0.012 0.000 0.359 197 F C 0.610 176.425 175.800 0.025 0.000 1.143 197 F CA -0.982 56.932 58.000 -0.143 0.000 1.216 197 F CB 0.389 39.181 39.000 -0.346 0.000 1.512 197 F HN 0.357 nan 8.300 nan 0.000 0.573 198 M N 2.854 122.540 119.600 0.144 0.000 2.922 198 M HA -0.031 4.456 4.480 0.012 0.000 0.294 198 M C 1.337 177.712 176.300 0.125 0.000 1.556 198 M CA 0.595 55.956 55.300 0.103 0.000 1.568 198 M CB 0.048 32.627 32.600 -0.035 0.000 1.462 198 M HN 0.740 nan 8.290 nan 0.000 0.489 199 Q N 2.765 122.610 119.800 0.075 0.000 2.423 199 Q HA 0.106 4.453 4.340 0.012 0.000 0.231 199 Q C -0.832 174.984 176.000 -0.308 0.000 0.894 199 Q CA 0.469 56.179 55.803 -0.155 0.000 0.938 199 Q CB 0.711 29.304 28.738 -0.241 0.000 1.079 199 Q HN 0.618 nan 8.270 nan 0.000 0.552 200 Y N 0.001 120.393 120.300 0.153 0.000 2.587 200 Y HA 0.395 4.950 4.550 0.007 0.000 0.337 200 Y C -0.295 175.677 175.900 0.121 0.000 1.065 200 Y CA -1.461 56.724 58.100 0.141 0.000 1.126 200 Y CB 1.200 39.779 38.460 0.199 0.000 1.279 200 Y HN -0.069 nan 8.280 nan 0.000 0.489 201 N N 1.650 120.526 118.700 0.292 0.000 2.392 201 N HA 0.269 5.016 4.740 0.012 0.000 0.283 201 N C -1.295 174.304 175.510 0.148 0.000 1.003 201 N CA -0.564 52.595 53.050 0.182 0.000 0.892 201 N CB 1.179 39.745 38.487 0.132 0.000 1.193 201 N HN 0.714 nan 8.380 nan 0.000 0.487 202 R N 2.632 123.200 120.500 0.113 0.000 2.229 202 R HA 0.125 4.472 4.340 0.012 0.000 0.328 202 R C -0.442 175.887 176.300 0.048 0.000 1.009 202 R CA -0.490 55.653 56.100 0.072 0.000 0.864 202 R CB 0.507 30.843 30.300 0.061 0.000 1.085 202 R HN 0.640 nan 8.270 nan 0.000 0.453 203 D N 2.108 122.530 120.400 0.036 0.000 2.451 203 D HA -0.064 4.583 4.640 0.012 0.000 0.259 203 D C 0.738 177.049 176.300 0.018 0.000 1.201 203 D CA -0.458 53.559 54.000 0.028 0.000 1.028 203 D CB 0.511 41.327 40.800 0.026 0.000 1.095 203 D HN 0.632 nan 8.370 nan 0.000 0.539 204 E N -0.751 119.458 120.200 0.016 0.000 2.333 204 E HA -0.217 4.140 4.350 0.012 0.000 0.198 204 E C 0.482 177.086 176.600 0.007 0.000 1.007 204 E CA 0.719 57.126 56.400 0.011 0.000 0.845 204 E CB -0.401 29.306 29.700 0.012 0.000 0.766 204 E HN 0.266 nan 8.360 nan 0.000 0.507 205 N N 0.239 118.943 118.700 0.006 0.000 2.280 205 N HA 0.071 4.818 4.740 0.012 0.000 0.192 205 N C 0.866 176.374 175.510 -0.002 0.000 1.109 205 N CA 0.853 53.904 53.050 0.002 0.000 0.855 205 N CB 1.269 39.757 38.487 0.002 0.000 0.974 205 N HN 0.431 nan 8.380 nan 0.000 0.482 206 G N 0.148 108.948 108.800 -0.001 0.000 2.141 206 G HA2 -0.257 3.710 3.960 0.012 0.000 0.242 206 G HA3 -0.257 3.710 3.960 0.012 0.000 0.242 206 G C -0.091 174.800 174.900 -0.016 0.000 0.982 206 G CA 0.170 45.266 45.100 -0.008 0.000 0.662 206 G HN 0.162 nan 8.290 nan 0.000 0.527 207 V N 0.981 120.889 119.914 -0.010 0.000 2.498 207 V HA 0.626 4.753 4.120 0.012 0.000 0.279 207 V C 0.566 176.651 176.094 -0.015 0.000 1.048 207 V CA -0.670 61.619 62.300 -0.019 0.000 0.967 207 V CB 1.570 33.387 31.823 -0.010 0.000 0.988 207 V HN 0.230 nan 8.190 nan 0.000 0.473 208 L N 5.353 126.542 121.223 -0.055 0.000 2.272 208 L HA 0.584 4.931 4.340 0.012 0.000 0.289 208 L C 0.521 177.361 176.870 -0.050 0.000 1.032 208 L CA 0.417 55.215 54.840 -0.071 0.000 0.810 208 L CB 1.635 43.553 42.059 -0.236 0.000 1.205 208 L HN 0.923 nan 8.230 nan 0.000 0.422 209 T N 1.388 115.988 114.554 0.078 0.000 2.887 209 T HA 0.736 5.093 4.350 0.012 0.000 0.288 209 T C -2.769 172.111 174.700 0.301 0.000 1.021 209 T CA -2.439 59.743 62.100 0.136 0.000 1.000 209 T CB 1.838 70.760 68.868 0.090 0.000 1.034 209 T HN 0.139 nan 8.240 nan 0.000 0.467 210 P HA 0.289 nan 4.420 nan 0.000 0.271 210 P C -0.492 176.872 177.300 0.107 0.000 1.218 210 P CA -0.545 62.714 63.100 0.266 0.000 0.780 210 P CB 0.406 32.202 31.700 0.160 0.000 0.901 211 L N 4.865 126.101 121.223 0.023 0.000 2.395 211 L HA 0.232 4.579 4.340 0.012 0.000 0.269 211 L C -0.686 176.123 176.870 -0.102 0.000 1.133 211 L CA -1.485 53.348 54.840 -0.012 0.000 0.812 211 L CB 0.594 42.647 42.059 -0.010 0.000 1.125 211 L HN 0.396 nan 8.230 nan 0.000 0.452 212 P HA -0.143 nan 4.420 nan 0.000 0.216 212 P C -0.064 176.847 177.300 -0.648 0.000 1.150 212 P CA 1.484 64.383 63.100 -0.334 0.000 0.837 212 P CB 0.218 31.770 31.700 -0.247 0.000 0.786 213 H N -0.875 118.153 119.070 -0.069 0.000 3.036 213 H HA 0.340 4.901 4.556 0.010 0.000 0.295 213 H C -2.460 172.764 175.328 -0.174 0.000 1.124 213 H CA -2.281 53.700 56.048 -0.112 0.000 1.507 213 H CB 0.959 30.691 29.762 -0.049 0.000 1.591 213 H HN 0.034 nan 8.280 nan 0.000 0.510 214 P HA -0.078 nan 4.420 nan 0.000 0.264 214 P C 0.164 177.275 177.300 -0.314 0.000 1.179 214 P CA 0.506 63.251 63.100 -0.592 0.000 0.763 214 P CB 0.788 31.485 31.700 -1.672 0.000 0.806 215 N N 2.049 120.696 118.700 -0.088 0.000 2.432 215 N HA 0.487 5.234 4.740 0.012 0.000 0.292 215 N C -0.666 174.912 175.510 0.113 0.000 1.193 215 N CA -0.414 52.676 53.050 0.067 0.000 0.878 215 N CB 1.178 39.780 38.487 0.192 0.000 1.252 215 N HN 0.182 nan 8.380 nan 0.000 0.520 216 I N 0.836 121.412 120.570 0.011 0.000 2.509 216 I HA 0.306 4.483 4.170 0.012 0.000 0.293 216 I C -0.589 175.486 176.117 -0.070 0.000 1.020 216 I CA -0.494 60.781 61.300 -0.043 0.000 1.088 216 I CB 1.726 39.649 38.000 -0.129 0.000 1.267 216 I HN 0.453 nan 8.210 nan 0.000 0.430 217 D N 3.896 124.184 120.400 -0.187 0.000 2.936 217 D HA 0.559 5.206 4.640 0.012 0.000 0.238 217 D C -0.893 175.322 176.300 -0.142 0.000 1.248 217 D CA -0.081 53.853 54.000 -0.110 0.000 0.903 217 D CB 1.841 42.329 40.800 -0.521 0.000 1.544 217 D HN 0.639 nan 8.370 nan 0.000 0.543 218 T N 0.224 114.776 114.554 -0.002 0.000 2.906 218 T HA 0.864 5.221 4.350 0.012 0.000 0.295 218 T C -0.099 174.706 174.700 0.176 0.000 1.075 218 T CA -0.972 61.168 62.100 0.067 0.000 1.005 218 T CB 1.785 70.758 68.868 0.175 0.000 1.136 218 T HN 0.439 nan 8.240 nan 0.000 0.498 219 G N 1.492 110.436 108.800 0.240 0.000 2.707 219 G HA2 0.587 4.554 3.960 0.012 0.000 0.299 219 G HA3 0.587 4.554 3.960 0.012 0.000 0.299 219 G C -1.175 173.730 174.900 0.007 0.000 1.442 219 G CA -0.853 44.311 45.100 0.106 0.000 1.009 219 G HN 0.997 nan 8.290 nan 0.000 0.515 220 M N 3.505 122.902 119.600 -0.339 0.000 2.197 220 M HA 0.592 5.079 4.480 0.012 0.000 0.301 220 M C 0.206 176.285 176.300 -0.368 0.000 0.987 220 M CA -0.644 54.342 55.300 -0.523 0.000 0.921 220 M CB 1.547 33.484 32.600 -1.105 0.000 1.569 220 M HN 0.579 nan 8.290 nan 0.000 0.431 221 G N 3.857 112.521 108.800 -0.227 0.000 2.354 221 G HA2 0.277 4.244 3.960 0.012 0.000 0.266 221 G HA3 0.277 4.244 3.960 0.012 0.000 0.266 221 G C 0.334 175.103 174.900 -0.219 0.000 1.242 221 G CA -0.557 44.438 45.100 -0.175 0.000 0.923 221 G HN 0.865 nan 8.290 nan 0.000 0.476 222 L N 2.567 123.663 121.223 -0.212 0.000 2.017 222 L HA -0.005 4.342 4.340 0.012 0.000 0.208 222 L C 2.473 179.237 176.870 -0.176 0.000 1.073 222 L CA 2.004 56.722 54.840 -0.204 0.000 0.745 222 L CB -0.411 41.538 42.059 -0.182 0.000 0.894 222 L HN 0.566 nan 8.230 nan 0.000 0.432 223 E N -0.566 119.511 120.200 -0.205 0.000 2.153 223 E HA -0.194 4.163 4.350 0.012 0.000 0.194 223 E C 2.342 178.853 176.600 -0.149 0.000 0.988 223 E CA 1.216 57.498 56.400 -0.197 0.000 0.811 223 E CB -0.273 29.233 29.700 -0.323 0.000 0.746 223 E HN 0.424 nan 8.360 nan 0.000 0.466 224 R N 0.026 120.431 120.500 -0.159 0.000 2.075 224 R HA -0.026 4.321 4.340 0.012 0.000 0.226 224 R C 2.189 178.432 176.300 -0.096 0.000 1.114 224 R CA 0.777 56.808 56.100 -0.116 0.000 0.972 224 R CB -0.182 30.044 30.300 -0.124 0.000 0.869 224 R HN 0.195 nan 8.270 nan 0.000 0.437 225 I N 1.185 121.688 120.570 -0.111 0.000 2.252 225 I HA -0.139 4.038 4.170 0.012 0.000 0.245 225 I C 2.053 178.122 176.117 -0.079 0.000 1.102 225 I CA 1.533 62.779 61.300 -0.091 0.000 1.385 225 I CB -0.380 37.554 38.000 -0.109 0.000 1.064 225 I HN 0.226 nan 8.210 nan 0.000 0.414 226 A N -0.121 122.646 122.820 -0.088 0.000 1.940 226 A HA -0.257 4.070 4.320 0.012 0.000 0.219 226 A C 2.502 180.047 177.584 -0.064 0.000 1.176 226 A CA 2.352 54.343 52.037 -0.077 0.000 0.631 226 A CB -1.330 17.619 19.000 -0.086 0.000 0.814 226 A HN 0.639 nan 8.150 nan 0.000 0.446 227 S N -0.730 114.932 115.700 -0.063 0.000 2.423 227 S HA -0.074 4.403 4.470 0.012 0.000 0.231 227 S C 1.681 176.253 174.600 -0.046 0.000 1.014 227 S CA 1.312 59.482 58.200 -0.050 0.000 0.965 227 S CB -0.625 62.548 63.200 -0.045 0.000 0.785 227 S HN 0.241 nan 8.310 nan 0.000 0.495 228 V N 1.864 121.749 119.914 -0.048 0.000 2.407 228 V HA 0.053 4.180 4.120 0.012 0.000 0.245 228 V C 2.465 178.538 176.094 -0.035 0.000 1.041 228 V CA 1.341 63.618 62.300 -0.037 0.000 1.040 228 V CB -0.662 31.143 31.823 -0.030 0.000 0.671 228 V HN 0.472 nan 8.190 nan 0.000 0.455 229 L N -0.510 120.685 121.223 -0.047 0.000 2.291 229 L HA -0.114 4.233 4.340 0.012 0.000 0.214 229 L C 2.169 179.014 176.870 -0.042 0.000 1.120 229 L CA 1.262 56.072 54.840 -0.051 0.000 0.799 229 L CB -0.384 41.636 42.059 -0.065 0.000 0.925 229 L HN 0.402 nan 8.230 nan 0.000 0.446 230 Q N -0.344 119.432 119.800 -0.041 0.000 2.280 230 Q HA 0.154 4.501 4.340 0.012 0.000 0.201 230 Q C 1.122 177.103 176.000 -0.031 0.000 0.890 230 Q CA 0.378 56.159 55.803 -0.038 0.000 0.947 230 Q CB 0.741 29.452 28.738 -0.044 0.000 1.081 230 Q HN 0.503 nan 8.270 nan 0.000 0.502 231 G N 1.891 110.677 108.800 -0.022 0.000 2.249 231 G HA2 -0.249 3.718 3.960 0.012 0.000 0.273 231 G HA3 -0.249 3.718 3.960 0.012 0.000 0.273 231 G C -0.131 174.768 174.900 -0.003 0.000 1.036 231 G CA 0.236 45.334 45.100 -0.004 0.000 0.824 231 G HN 0.019 nan 8.290 nan 0.000 0.504 232 K N -0.365 120.024 120.400 -0.020 0.000 2.087 232 K HA 0.383 4.710 4.320 0.012 0.000 0.255 232 K C 0.794 177.387 176.600 -0.012 0.000 0.988 232 K CA -1.130 55.146 56.287 -0.019 0.000 0.915 232 K CB 0.825 33.304 32.500 -0.035 0.000 1.043 232 K HN 0.054 nan 8.250 nan 0.000 0.457 233 N N -0.230 118.477 118.700 0.013 0.000 2.236 233 N HA -0.018 4.729 4.740 0.012 0.000 0.196 233 N C -0.673 174.854 175.510 0.028 0.000 1.114 233 N CA 0.214 53.263 53.050 -0.001 0.000 0.859 233 N CB 0.598 39.124 38.487 0.064 0.000 0.982 233 N HN 0.469 nan 8.380 nan 0.000 0.493 234 S N -0.847 114.894 115.700 0.068 0.000 2.546 234 S HA 0.371 4.848 4.470 0.012 0.000 0.274 234 S C 0.240 174.907 174.600 0.112 0.000 1.121 234 S CA -0.608 57.679 58.200 0.144 0.000 0.887 234 S CB 0.801 64.160 63.200 0.264 0.000 1.094 234 S HN 0.034 nan 8.310 nan 0.000 0.474 235 N N 1.771 120.530 118.700 0.099 0.000 2.453 235 N HA 0.066 4.813 4.740 0.012 0.000 0.183 235 N C 0.726 176.191 175.510 -0.076 0.000 1.041 235 N CA 1.046 54.083 53.050 -0.020 0.000 0.900 235 N CB -0.335 38.143 38.487 -0.015 0.000 0.961 235 N HN 0.613 nan 8.380 nan 0.000 0.443 236 F N 0.778 120.778 119.950 0.083 0.000 2.710 236 F HA 0.125 4.659 4.527 0.011 0.000 0.298 236 F C 1.438 177.300 175.800 0.103 0.000 1.137 236 F CA 0.423 58.475 58.000 0.086 0.000 1.444 236 F CB 0.105 39.140 39.000 0.057 0.000 1.111 236 F HN 0.046 nan 8.300 nan 0.000 0.580 237 E N 1.006 121.315 120.200 0.181 0.000 2.444 237 E HA 0.112 4.469 4.350 0.012 0.000 0.191 237 E C 0.655 177.230 176.600 -0.042 0.000 1.041 237 E CA -0.166 56.226 56.400 -0.014 0.000 0.883 237 E CB 0.047 29.664 29.700 -0.139 0.000 1.024 237 E HN 0.452 nan 8.360 nan 0.000 0.470 238 I N -0.998 119.593 120.570 0.034 0.000 3.021 238 I HA 0.090 4.267 4.170 0.012 0.000 0.303 238 I C 1.421 177.562 176.117 0.040 0.000 1.044 238 I CA -0.798 60.502 61.300 0.001 0.000 1.266 238 I CB 0.838 38.821 38.000 -0.028 0.000 1.447 238 I HN -0.155 nan 8.210 nan 0.000 0.593 239 D N 3.247 123.649 120.400 0.002 0.000 2.149 239 D HA -0.260 4.387 4.640 0.012 0.000 0.198 239 D C 1.570 177.883 176.300 0.022 0.000 0.990 239 D CA 2.195 56.206 54.000 0.018 0.000 0.839 239 D CB -0.400 40.389 40.800 -0.019 0.000 0.948 239 D HN 0.825 nan 8.370 nan 0.000 0.460 240 I N -3.513 117.042 120.570 -0.025 0.000 3.883 240 I HA 0.283 4.460 4.170 0.012 0.000 0.326 240 I C 1.691 177.835 176.117 0.044 0.000 1.283 240 I CA -0.134 61.152 61.300 -0.023 0.000 1.161 240 I CB 0.065 37.988 38.000 -0.129 0.000 1.012 240 I HN -0.126 nan 8.210 nan 0.000 0.421 241 I N -0.852 119.761 120.570 0.072 0.000 4.033 241 I HA 0.087 4.264 4.170 0.012 0.000 0.296 241 I C 1.883 178.087 176.117 0.145 0.000 1.210 241 I CA 0.221 61.583 61.300 0.102 0.000 1.341 241 I CB -0.048 37.994 38.000 0.071 0.000 1.369 241 I HN 0.081 nan 8.210 nan 0.000 0.453 242 F N 4.069 124.024 119.950 0.008 0.000 2.154 242 F HA -0.111 4.423 4.527 0.011 0.000 0.301 242 F C -0.848 174.948 175.800 -0.006 0.000 1.087 242 F CA 1.791 59.777 58.000 -0.024 0.000 1.274 242 F CB -1.432 37.537 39.000 -0.052 0.000 1.009 242 F HN -0.004 nan 8.300 nan 0.000 0.485 243 P HA -0.189 nan 4.420 nan 0.000 0.218 243 P C 1.908 179.160 177.300 -0.080 0.000 1.146 243 P CA 1.616 64.669 63.100 -0.078 0.000 0.813 243 P CB -0.151 31.561 31.700 0.020 0.000 0.778 244 L N -1.737 119.464 121.223 -0.037 0.000 2.179 244 L HA -0.076 4.271 4.340 0.012 0.000 0.208 244 L C 2.283 179.178 176.870 0.042 0.000 1.096 244 L CA 0.777 55.634 54.840 0.029 0.000 0.779 244 L CB -0.656 41.429 42.059 0.043 0.000 0.922 244 L HN -0.063 nan 8.230 nan 0.000 0.443 245 I N 0.016 120.510 120.570 -0.127 0.000 2.226 245 I HA -0.275 3.902 4.170 0.012 0.000 0.245 245 I C 2.468 178.410 176.117 -0.292 0.000 1.100 245 I CA 1.583 62.742 61.300 -0.234 0.000 1.374 245 I CB -0.817 36.902 38.000 -0.468 0.000 1.057 245 I HN 0.431 nan 8.210 nan 0.000 0.413 246 Q N -0.337 119.199 119.800 -0.440 0.000 2.167 246 Q HA -0.220 4.127 4.340 0.012 0.000 0.202 246 Q C 2.207 178.146 176.000 -0.102 0.000 0.970 246 Q CA 1.368 56.984 55.803 -0.312 0.000 0.855 246 Q CB -0.272 28.261 28.738 -0.341 0.000 0.911 246 Q HN 0.469 nan 8.270 nan 0.000 0.438 247 F N 0.766 120.627 119.950 -0.148 0.000 2.126 247 F HA -0.118 4.417 4.527 0.012 0.000 0.299 247 F C 1.959 177.730 175.800 -0.048 0.000 1.096 247 F CA 1.781 59.737 58.000 -0.074 0.000 1.255 247 F CB -0.535 38.439 39.000 -0.044 0.000 0.997 247 F HN -0.014 nan 8.300 nan 0.000 0.479 248 G N -0.278 108.472 108.800 -0.082 0.000 2.408 248 G HA2 -0.211 3.756 3.960 0.012 0.000 0.217 248 G HA3 -0.211 3.756 3.960 0.012 0.000 0.217 248 G C 1.519 176.286 174.900 -0.222 0.000 1.150 248 G CA 0.811 45.809 45.100 -0.171 0.000 0.776 248 G HN 0.470 nan 8.290 nan 0.000 0.542 249 E N 0.025 120.126 120.200 -0.165 0.000 2.031 249 E HA -0.126 4.231 4.350 0.012 0.000 0.193 249 E C 2.297 178.800 176.600 -0.162 0.000 0.994 249 E CA 1.004 57.325 56.400 -0.132 0.000 0.800 249 E CB -0.143 29.502 29.700 -0.093 0.000 0.752 249 E HN 0.591 nan 8.360 nan 0.000 0.447 250 E N 0.486 120.574 120.200 -0.187 0.000 2.085 250 E HA -0.183 4.174 4.350 0.012 0.000 0.194 250 E C 2.033 178.501 176.600 -0.220 0.000 0.994 250 E CA 1.187 57.483 56.400 -0.173 0.000 0.801 250 E CB 0.226 29.837 29.700 -0.149 0.000 0.743 250 E HN 0.047 nan 8.360 nan 0.000 0.453 251 V N 0.622 120.325 119.914 -0.352 0.000 2.591 251 V HA -0.172 3.955 4.120 0.012 0.000 0.249 251 V C 2.387 178.313 176.094 -0.280 0.000 1.053 251 V CA 1.694 63.783 62.300 -0.352 0.000 1.068 251 V CB -0.056 31.442 31.823 -0.542 0.000 0.689 251 V HN 0.385 nan 8.190 nan 0.000 0.462 252 S N -0.244 115.295 115.700 -0.268 0.000 2.456 252 S HA 0.242 4.719 4.470 0.012 0.000 0.224 252 S C 1.809 176.322 174.600 -0.144 0.000 1.035 252 S CA 0.937 59.009 58.200 -0.214 0.000 0.940 252 S CB 0.538 63.614 63.200 -0.207 0.000 0.799 252 S HN 1.125 nan 8.310 nan 0.000 0.508 253 G N 1.196 109.921 108.800 -0.125 0.000 2.176 253 G HA2 -0.195 3.772 3.960 0.012 0.000 0.253 253 G HA3 -0.195 3.772 3.960 0.012 0.000 0.253 253 G C -0.018 174.840 174.900 -0.070 0.000 0.979 253 G CA 0.310 45.358 45.100 -0.087 0.000 0.641 253 G HN 0.524 nan 8.290 nan 0.000 0.530 254 K N 0.005 120.358 120.400 -0.077 0.000 2.095 254 K HA 0.675 5.002 4.320 0.012 0.000 0.252 254 K C 0.027 176.608 176.600 -0.032 0.000 0.977 254 K CA -0.545 55.708 56.287 -0.057 0.000 0.900 254 K CB 1.354 33.813 32.500 -0.068 0.000 1.060 254 K HN 0.112 nan 8.250 nan 0.000 0.449 255 K N 0.696 121.090 120.400 -0.010 0.000 2.207 255 K HA 0.244 4.571 4.320 0.012 0.000 0.255 255 K C -0.828 175.812 176.600 0.066 0.000 0.941 255 K CA -0.694 55.614 56.287 0.035 0.000 0.825 255 K CB 0.760 33.281 32.500 0.036 0.000 1.119 255 K HN 0.398 nan 8.250 nan 0.000 0.430 256 Y N 0.879 121.179 120.300 0.001 0.000 2.359 256 Y HA 0.335 4.891 4.550 0.011 0.000 0.330 256 Y C 1.207 177.135 175.900 0.046 0.000 1.143 256 Y CA 1.266 59.379 58.100 0.022 0.000 1.318 256 Y CB 0.751 39.261 38.460 0.083 0.000 1.234 256 Y HN 0.808 nan 8.280 nan 0.000 0.522 257 G N 4.311 112.762 108.800 -0.580 0.000 2.142 257 G HA2 -0.240 3.727 3.960 0.012 0.000 0.225 257 G HA3 -0.240 3.727 3.960 0.012 0.000 0.225 257 G C 0.340 175.149 174.900 -0.151 0.000 1.015 257 G CA 0.433 45.300 45.100 -0.389 0.000 0.716 257 G HN 0.711 nan 8.290 nan 0.000 0.508 258 E N -1.278 118.844 120.200 -0.129 0.000 2.357 258 E HA 0.172 4.529 4.350 0.012 0.000 0.202 258 E C 0.717 177.289 176.600 -0.047 0.000 0.855 258 E CA 0.000 56.364 56.400 -0.060 0.000 1.048 258 E CB 0.611 30.289 29.700 -0.038 0.000 1.037 258 E HN 0.152 nan 8.360 nan 0.000 0.499 259 K N 0.475 120.839 120.400 -0.060 0.000 2.378 259 K HA 0.195 4.522 4.320 0.012 0.000 0.252 259 K C -0.120 176.470 176.600 -0.016 0.000 0.931 259 K CA -0.470 55.807 56.287 -0.017 0.000 0.794 259 K CB 1.968 34.454 32.500 -0.023 0.000 1.181 259 K HN -0.049 nan 8.250 nan 0.000 0.425 260 F N 3.621 123.519 119.950 -0.086 0.000 2.102 260 F HA -0.190 4.344 4.527 0.011 0.000 0.298 260 F C 1.846 177.595 175.800 -0.084 0.000 1.105 260 F CA 2.252 60.199 58.000 -0.088 0.000 1.239 260 F CB 0.279 39.252 39.000 -0.046 0.000 0.991 260 F HN 0.755 nan 8.300 nan 0.000 0.474 261 E N -1.358 118.783 120.200 -0.099 0.000 2.204 261 E HA -0.153 4.204 4.350 0.012 0.000 0.194 261 E C 1.856 178.338 176.600 -0.197 0.000 0.989 261 E CA 1.627 57.925 56.400 -0.169 0.000 0.824 261 E CB -0.907 28.799 29.700 0.011 0.000 0.756 261 E HN 0.335 nan 8.360 nan 0.000 0.477 262 T N 1.266 115.725 114.554 -0.158 0.000 2.857 262 T HA -0.105 4.252 4.350 0.012 0.000 0.266 262 T C 1.206 175.788 174.700 -0.196 0.000 1.048 262 T CA 1.349 63.365 62.100 -0.140 0.000 1.139 262 T CB -0.228 68.579 68.868 -0.101 0.000 0.874 262 T HN 0.194 nan 8.240 nan 0.000 0.455 263 D N 0.912 121.139 120.400 -0.288 0.000 2.144 263 D HA -0.026 4.621 4.640 0.012 0.000 0.200 263 D C 2.286 178.338 176.300 -0.413 0.000 0.978 263 D CA 0.523 54.333 54.000 -0.318 0.000 0.833 263 D CB -0.443 40.089 40.800 -0.447 0.000 0.961 263 D HN 0.191 nan 8.370 nan 0.000 0.470 264 V N 1.754 121.303 119.914 -0.608 0.000 2.255 264 V HA -0.275 3.852 4.120 0.012 0.000 0.247 264 V C 2.616 178.293 176.094 -0.696 0.000 1.051 264 V CA 2.004 63.851 62.300 -0.754 0.000 1.018 264 V CB -0.900 30.396 31.823 -0.879 0.000 0.641 264 V HN 0.190 nan 8.190 nan 0.000 0.445 265 A N -0.522 122.022 122.820 -0.461 0.000 1.940 265 A HA -0.180 4.147 4.320 0.012 0.000 0.219 265 A C 2.233 179.656 177.584 -0.269 0.000 1.176 265 A CA 1.925 53.775 52.037 -0.312 0.000 0.631 265 A CB -0.554 18.476 19.000 0.051 0.000 0.814 265 A HN 0.515 nan 8.150 nan 0.000 0.446 266 L N -1.317 119.778 121.223 -0.213 0.000 2.056 266 L HA -0.169 4.178 4.340 0.012 0.000 0.207 266 L C 2.907 179.667 176.870 -0.183 0.000 1.078 266 L CA 1.428 56.195 54.840 -0.122 0.000 0.749 266 L CB -0.442 41.612 42.059 -0.008 0.000 0.901 266 L HN 0.357 nan 8.230 nan 0.000 0.433 267 R N -0.707 119.577 120.500 -0.361 0.000 2.092 267 R HA -0.112 4.235 4.340 0.012 0.000 0.231 267 R C 2.237 178.299 176.300 -0.397 0.000 1.119 267 R CA 1.050 56.789 56.100 -0.601 0.000 0.970 267 R CB -0.442 29.173 30.300 -1.142 0.000 0.864 267 R HN 0.180 nan 8.270 nan 0.000 0.440 268 V N 1.551 121.143 119.914 -0.537 0.000 2.287 268 V HA -0.261 3.866 4.120 0.012 0.000 0.248 268 V C 2.263 178.040 176.094 -0.529 0.000 1.053 268 V CA 1.815 63.694 62.300 -0.703 0.000 1.027 268 V CB -0.347 30.844 31.823 -1.053 0.000 0.646 268 V HN 0.274 nan 8.190 nan 0.000 0.447 269 I N 0.192 120.624 120.570 -0.231 0.000 2.226 269 I HA -0.225 3.952 4.170 0.012 0.000 0.245 269 I C 2.648 178.826 176.117 0.102 0.000 1.100 269 I CA 1.445 62.759 61.300 0.024 0.000 1.374 269 I CB -0.596 37.522 38.000 0.197 0.000 1.057 269 I HN 0.293 nan 8.210 nan 0.000 0.413 270 A N 0.273 123.156 122.820 0.104 0.000 1.902 270 A HA -0.285 4.042 4.320 0.012 0.000 0.217 270 A C 2.190 179.910 177.584 0.226 0.000 1.181 270 A CA 2.138 54.279 52.037 0.173 0.000 0.623 270 A CB -0.689 18.440 19.000 0.215 0.000 0.818 270 A HN 0.535 nan 8.150 nan 0.000 0.443 271 D N -1.501 119.082 120.400 0.305 0.000 2.123 271 D HA -0.186 4.461 4.640 0.012 0.000 0.200 271 D C 1.593 178.120 176.300 0.378 0.000 0.976 271 D CA 1.292 55.517 54.000 0.374 0.000 0.831 271 D CB -0.205 40.873 40.800 0.464 0.000 0.974 271 D HN 0.509 nan 8.370 nan 0.000 0.469 272 H N 0.570 119.709 119.070 0.116 0.000 2.423 272 H HA 0.065 4.628 4.556 0.013 0.000 0.297 272 H C 2.189 177.534 175.328 0.028 0.000 1.075 272 H CA 0.369 56.458 56.048 0.068 0.000 1.342 272 H CB -0.419 29.372 29.762 0.049 0.000 1.395 272 H HN 0.187 nan 8.280 nan 0.000 0.530 273 L N 0.100 121.413 121.223 0.150 0.000 2.083 273 L HA -0.199 4.148 4.340 0.012 0.000 0.209 273 L C 2.365 179.230 176.870 -0.008 0.000 1.083 273 L CA 1.316 56.168 54.840 0.020 0.000 0.752 273 L CB -0.136 41.900 42.059 -0.038 0.000 0.899 273 L HN 0.261 nan 8.230 nan 0.000 0.433 274 R N -0.546 119.991 120.500 0.061 0.000 2.073 274 R HA -0.072 4.275 4.340 0.012 0.000 0.229 274 R C 2.396 178.665 176.300 -0.053 0.000 1.120 274 R CA 1.128 57.257 56.100 0.047 0.000 0.967 274 R CB -0.488 29.916 30.300 0.173 0.000 0.862 274 R HN 0.311 nan 8.270 nan 0.000 0.436 275 A N 2.298 125.127 122.820 0.015 0.000 1.845 275 A HA -0.164 4.163 4.320 0.012 0.000 0.215 275 A C 2.323 179.848 177.584 -0.098 0.000 1.195 275 A CA 1.703 53.718 52.037 -0.038 0.000 0.616 275 A CB -0.741 18.251 19.000 -0.014 0.000 0.832 275 A HN 0.429 nan 8.150 nan 0.000 0.443 276 I N -2.572 117.952 120.570 -0.077 0.000 2.208 276 I HA -0.193 3.984 4.170 0.012 0.000 0.245 276 I C 2.179 178.230 176.117 -0.111 0.000 1.097 276 I CA 2.259 63.508 61.300 -0.085 0.000 1.363 276 I CB -1.306 36.652 38.000 -0.070 0.000 1.051 276 I HN 0.161 nan 8.210 nan 0.000 0.413 277 T N 1.238 115.702 114.554 -0.150 0.000 2.684 277 T HA -0.131 4.226 4.350 0.012 0.000 0.267 277 T C 1.566 176.080 174.700 -0.311 0.000 1.036 277 T CA 2.130 64.084 62.100 -0.243 0.000 1.148 277 T CB -0.510 68.163 68.868 -0.325 0.000 0.863 277 T HN 0.337 nan 8.240 nan 0.000 0.436 278 F N 1.111 120.839 119.950 -0.371 0.000 2.259 278 F HA 0.161 4.696 4.527 0.012 0.000 0.298 278 F C 2.504 178.164 175.800 -0.234 0.000 1.088 278 F CA 0.645 58.395 58.000 -0.416 0.000 1.358 278 F CB -0.478 38.018 39.000 -0.840 0.000 1.040 278 F HN 0.122 nan 8.300 nan 0.000 0.505 279 A N 0.137 122.939 122.820 -0.030 0.000 1.872 279 A HA -0.068 4.259 4.320 0.012 0.000 0.214 279 A C 2.163 179.785 177.584 0.063 0.000 1.187 279 A CA 1.285 53.323 52.037 0.001 0.000 0.614 279 A CB -0.929 18.024 19.000 -0.079 0.000 0.826 279 A HN 0.342 nan 8.150 nan 0.000 0.442 280 I N -0.570 120.017 120.570 0.028 0.000 2.394 280 I HA -0.165 4.012 4.170 0.012 0.000 0.251 280 I C 2.713 178.936 176.117 0.176 0.000 1.136 280 I CA 1.302 62.649 61.300 0.079 0.000 1.425 280 I CB -0.142 37.845 38.000 -0.021 0.000 1.079 280 I HN 0.385 nan 8.210 nan 0.000 0.425 281 S N 0.365 116.110 115.700 0.074 0.000 2.402 281 S HA -0.181 4.296 4.470 0.012 0.000 0.229 281 S C 1.504 176.143 174.600 0.064 0.000 1.021 281 S CA 1.398 59.639 58.200 0.068 0.000 0.974 281 S CB -0.206 62.940 63.200 -0.091 0.000 0.800 281 S HN 0.352 nan 8.310 nan 0.000 0.484 282 D N 0.106 120.551 120.400 0.075 0.000 2.319 282 D HA 0.283 4.930 4.640 0.012 0.000 0.230 282 D C 1.201 177.561 176.300 0.100 0.000 1.094 282 D CA 0.780 54.831 54.000 0.084 0.000 0.856 282 D CB 0.279 41.144 40.800 0.107 0.000 0.915 282 D HN 0.580 nan 8.370 nan 0.000 0.517 283 G N -0.172 108.702 108.800 0.123 0.000 2.168 283 G HA2 -0.239 3.728 3.960 0.012 0.000 0.197 283 G HA3 -0.239 3.728 3.960 0.012 0.000 0.197 283 G C 0.295 175.287 174.900 0.154 0.000 0.997 283 G CA -0.103 45.070 45.100 0.121 0.000 0.658 283 G HN 0.224 nan 8.290 nan 0.000 0.513 284 V N 2.806 122.825 119.914 0.174 0.000 2.498 284 V HA 0.522 4.649 4.120 0.012 0.000 0.279 284 V C 0.605 176.790 176.094 0.151 0.000 1.048 284 V CA -0.587 61.817 62.300 0.172 0.000 0.967 284 V CB 1.478 33.435 31.823 0.223 0.000 0.988 284 V HN 0.245 nan 8.190 nan 0.000 0.473 285 I N 6.257 126.907 120.570 0.134 0.000 2.354 285 I HA 0.388 4.565 4.170 0.012 0.000 0.292 285 I C -2.382 173.798 176.117 0.105 0.000 0.989 285 I CA -2.916 58.450 61.300 0.109 0.000 1.188 285 I CB 1.356 39.421 38.000 0.108 0.000 1.342 285 I HN 0.396 nan 8.210 nan 0.000 0.457 286 P HA 0.064 nan 4.420 nan 0.000 0.258 286 P C -0.100 177.281 177.300 0.135 0.000 1.187 286 P CA 0.485 63.646 63.100 0.102 0.000 0.767 286 P CB 0.449 32.199 31.700 0.083 0.000 0.770 287 S N 2.474 118.274 115.700 0.166 0.000 2.911 287 S HA 0.438 4.915 4.470 0.012 0.000 0.319 287 S C 0.326 175.084 174.600 0.263 0.000 1.154 287 S CA -0.682 57.626 58.200 0.180 0.000 0.857 287 S CB 0.943 64.225 63.200 0.138 0.000 1.279 287 S HN 0.146 nan 8.310 nan 0.000 0.593 288 N N 1.589 120.406 118.700 0.195 0.000 2.251 288 N HA 0.300 5.047 4.740 0.012 0.000 0.217 288 N C -0.964 174.520 175.510 -0.043 0.000 1.124 288 N CA 0.130 53.260 53.050 0.133 0.000 0.843 288 N CB 0.158 38.670 38.487 0.042 0.000 1.024 288 N HN 0.762 nan 8.380 nan 0.000 0.501 289 E N -2.252 118.011 120.200 0.105 0.000 2.390 289 E HA 0.634 4.991 4.350 0.012 0.000 0.280 289 E C 0.506 177.202 176.600 0.161 0.000 0.992 289 E CA -0.717 55.730 56.400 0.077 0.000 0.790 289 E CB 0.592 30.311 29.700 0.032 0.000 1.248 289 E HN -0.019 nan 8.360 nan 0.000 0.447 290 G N 1.991 110.884 108.800 0.155 0.000 2.582 290 G HA2 -0.416 3.551 3.960 0.012 0.000 0.288 290 G HA3 -0.416 3.551 3.960 0.012 0.000 0.288 290 G C 0.756 175.743 174.900 0.144 0.000 1.247 290 G CA 0.631 45.797 45.100 0.111 0.000 0.972 290 G HN 0.681 nan 8.290 nan 0.000 0.557 291 R N 0.464 120.985 120.500 0.035 0.000 2.117 291 R HA -0.019 4.328 4.340 0.012 0.000 0.243 291 R C 3.015 179.452 176.300 0.229 0.000 1.143 291 R CA 1.980 58.108 56.100 0.046 0.000 0.968 291 R CB -0.730 29.486 30.300 -0.141 0.000 0.863 291 R HN 0.723 nan 8.270 nan 0.000 0.444 292 G N -0.414 108.496 108.800 0.183 0.000 2.432 292 G HA2 -0.298 3.669 3.960 0.012 0.000 0.219 292 G HA3 -0.298 3.669 3.960 0.012 0.000 0.219 292 G C 1.136 176.168 174.900 0.221 0.000 1.135 292 G CA 0.443 45.656 45.100 0.189 0.000 0.767 292 G HN 0.330 nan 8.290 nan 0.000 0.550 293 Y N 0.880 121.251 120.300 0.117 0.000 2.365 293 Y HA 0.088 4.644 4.550 0.010 0.000 0.293 293 Y C 2.697 178.667 175.900 0.117 0.000 1.119 293 Y CA 0.512 58.675 58.100 0.106 0.000 1.203 293 Y CB 0.049 38.581 38.460 0.121 0.000 1.026 293 Y HN 0.030 nan 8.280 nan 0.000 0.549 294 V N 0.328 120.343 119.914 0.169 0.000 2.407 294 V HA -0.310 3.817 4.120 0.012 0.000 0.248 294 V C 2.178 178.280 176.094 0.013 0.000 1.055 294 V CA 2.219 64.593 62.300 0.122 0.000 1.049 294 V CB -0.601 31.424 31.823 0.336 0.000 0.662 294 V HN 0.372 nan 8.190 nan 0.000 0.455 295 I N -0.409 120.197 120.570 0.059 0.000 2.584 295 I HA -0.107 4.070 4.170 0.012 0.000 0.255 295 I C 2.635 178.710 176.117 -0.070 0.000 1.145 295 I CA 1.005 62.301 61.300 -0.005 0.000 1.462 295 I CB -0.339 37.692 38.000 0.051 0.000 1.102 295 I HN 0.191 nan 8.210 nan 0.000 0.433 296 R N 1.428 121.873 120.500 -0.092 0.000 2.083 296 R HA -0.173 4.174 4.340 0.012 0.000 0.237 296 R C 2.423 178.552 176.300 -0.286 0.000 1.137 296 R CA 1.641 57.640 56.100 -0.170 0.000 0.951 296 R CB -0.164 30.044 30.300 -0.153 0.000 0.851 296 R HN 0.193 nan 8.270 nan 0.000 0.434 297 R N 0.167 120.426 120.500 -0.402 0.000 2.080 297 R HA -0.116 4.231 4.340 0.012 0.000 0.236 297 R C 2.443 178.639 176.300 -0.174 0.000 1.137 297 R CA 2.053 57.944 56.100 -0.350 0.000 0.943 297 R CB -0.499 29.573 30.300 -0.379 0.000 0.846 297 R HN 0.318 nan 8.270 nan 0.000 0.431 298 I N 0.802 121.278 120.570 -0.157 0.000 2.163 298 I HA -0.327 3.850 4.170 0.012 0.000 0.243 298 I C 2.480 178.580 176.117 -0.028 0.000 1.085 298 I CA 1.279 62.475 61.300 -0.174 0.000 1.347 298 I CB -0.200 37.634 38.000 -0.277 0.000 1.044 298 I HN 0.220 nan 8.210 nan 0.000 0.408 299 L N 0.212 121.399 121.223 -0.060 0.000 2.093 299 L HA -0.217 4.130 4.340 0.012 0.000 0.208 299 L C 2.724 179.578 176.870 -0.026 0.000 1.085 299 L CA 1.225 56.049 54.840 -0.028 0.000 0.755 299 L CB -0.186 41.842 42.059 -0.052 0.000 0.904 299 L HN 0.110 nan 8.230 nan 0.000 0.435 300 R N -0.065 120.372 120.500 -0.105 0.000 2.075 300 R HA -0.180 4.167 4.340 0.012 0.000 0.232 300 R C 2.400 178.668 176.300 -0.052 0.000 1.126 300 R CA 1.544 57.550 56.100 -0.156 0.000 0.963 300 R CB -0.326 29.780 30.300 -0.323 0.000 0.858 300 R HN 0.225 nan 8.270 nan 0.000 0.435 301 R N -0.371 120.153 120.500 0.040 0.000 2.091 301 R HA -0.107 4.240 4.340 0.012 0.000 0.238 301 R C 1.948 178.448 176.300 0.333 0.000 1.136 301 R CA 1.697 57.918 56.100 0.201 0.000 0.959 301 R CB -0.390 30.100 30.300 0.316 0.000 0.856 301 R HN 0.289 nan 8.270 nan 0.000 0.437 302 A N 0.804 123.813 122.820 0.316 0.000 1.902 302 A HA -0.167 4.160 4.320 0.012 0.000 0.217 302 A C 2.245 180.018 177.584 0.315 0.000 1.181 302 A CA 1.608 53.812 52.037 0.277 0.000 0.623 302 A CB -0.478 18.655 19.000 0.221 0.000 0.818 302 A HN 0.385 nan 8.150 nan 0.000 0.443 303 M N -1.233 118.492 119.600 0.208 0.000 2.149 303 M HA -0.166 4.321 4.480 0.012 0.000 0.261 303 M C 2.415 178.870 176.300 0.259 0.000 1.064 303 M CA 1.575 57.024 55.300 0.249 0.000 1.102 303 M CB -0.320 32.339 32.600 0.100 0.000 1.369 303 M HN 0.430 nan 8.290 nan 0.000 0.408 304 R N 0.308 120.894 120.500 0.143 0.000 2.073 304 R HA -0.094 4.253 4.340 0.012 0.000 0.229 304 R C 1.829 178.137 176.300 0.014 0.000 1.120 304 R CA 1.607 57.737 56.100 0.049 0.000 0.967 304 R CB -0.441 29.788 30.300 -0.118 0.000 0.862 304 R HN 0.281 nan 8.270 nan 0.000 0.436 305 F N 0.071 120.070 119.950 0.082 0.000 2.325 305 F HA 0.065 4.599 4.527 0.011 0.000 0.299 305 F C 2.410 178.215 175.800 0.009 0.000 1.090 305 F CA 1.292 59.299 58.000 0.012 0.000 1.392 305 F CB -0.534 38.432 39.000 -0.057 0.000 1.053 305 F HN 0.195 nan 8.300 nan 0.000 0.521 306 G N -1.231 107.727 108.800 0.263 0.000 2.404 306 G HA2 -0.327 3.640 3.960 0.012 0.000 0.215 306 G HA3 -0.327 3.640 3.960 0.012 0.000 0.215 306 G C 1.536 176.416 174.900 -0.033 0.000 1.174 306 G CA 0.609 45.718 45.100 0.014 0.000 0.780 306 G HN 0.378 nan 8.290 nan 0.000 0.537 307 Y N 1.495 121.783 120.300 -0.019 0.000 2.274 307 Y HA -0.037 4.520 4.550 0.011 0.000 0.290 307 Y C 2.600 178.467 175.900 -0.056 0.000 1.145 307 Y CA 1.727 59.807 58.100 -0.033 0.000 1.203 307 Y CB -0.150 38.321 38.460 0.018 0.000 0.984 307 Y HN 0.211 nan 8.280 nan 0.000 0.533 308 K N 0.029 120.337 120.400 -0.152 0.000 2.211 308 K HA -0.093 4.234 4.320 0.012 0.000 0.203 308 K C 1.540 178.027 176.600 -0.189 0.000 1.050 308 K CA 1.274 57.424 56.287 -0.229 0.000 0.945 308 K CB -0.236 32.170 32.500 -0.157 0.000 0.732 308 K HN 0.425 nan 8.250 nan 0.000 0.451 309 L N -0.515 120.622 121.223 -0.143 0.000 2.591 309 L HA 0.143 4.490 4.340 0.012 0.000 0.228 309 L C 0.984 177.756 176.870 -0.163 0.000 1.133 309 L CA 0.471 55.226 54.840 -0.141 0.000 0.880 309 L CB 0.387 42.365 42.059 -0.135 0.000 1.033 309 L HN 0.527 nan 8.230 nan 0.000 0.450 310 G N 0.610 109.296 108.800 -0.190 0.000 2.159 310 G HA2 -0.243 3.724 3.960 0.012 0.000 0.227 310 G HA3 -0.243 3.724 3.960 0.012 0.000 0.227 310 G C 0.223 175.071 174.900 -0.088 0.000 0.986 310 G CA -0.478 44.530 45.100 -0.153 0.000 0.651 310 G HN 0.255 nan 8.290 nan 0.000 0.523 311 I N 1.587 122.090 120.570 -0.111 0.000 2.406 311 I HA 0.170 4.347 4.170 0.012 0.000 0.293 311 I C 1.227 177.390 176.117 0.077 0.000 1.101 311 I CA -0.247 60.977 61.300 -0.126 0.000 1.334 311 I CB 0.729 38.455 38.000 -0.457 0.000 1.421 311 I HN 0.030 nan 8.210 nan 0.000 0.513 312 E N 4.279 124.534 120.200 0.092 0.000 2.478 312 E HA 0.108 4.465 4.350 0.012 0.000 0.194 312 E C -0.016 176.647 176.600 0.106 0.000 1.045 312 E CA 0.315 56.801 56.400 0.143 0.000 0.868 312 E CB 0.208 29.974 29.700 0.109 0.000 0.885 312 E HN 0.609 nan 8.360 nan 0.000 0.505 313 N N 0.714 119.487 118.700 0.122 0.000 2.469 313 N HA 0.354 5.101 4.740 0.012 0.000 0.286 313 N C -2.724 172.972 175.510 0.309 0.000 1.275 313 N CA -1.797 51.350 53.050 0.161 0.000 0.790 313 N CB 1.458 40.027 38.487 0.137 0.000 1.446 313 N HN -0.237 nan 8.380 nan 0.000 0.501 314 P HA 0.170 nan 4.420 nan 0.000 0.268 314 P C -0.283 177.371 177.300 0.590 0.000 1.205 314 P CA 0.183 63.512 63.100 0.382 0.000 0.771 314 P CB 0.142 31.946 31.700 0.173 0.000 0.858 315 F N -0.477 119.652 119.950 0.297 0.000 2.897 315 F HA 0.286 4.820 4.527 0.012 0.000 0.364 315 F C 1.195 177.170 175.800 0.292 0.000 0.940 315 F CA -0.267 57.882 58.000 0.248 0.000 1.106 315 F CB -0.583 38.497 39.000 0.133 0.000 1.034 315 F HN -0.056 nan 8.300 nan 0.000 0.583 316 L N 1.312 122.201 121.223 -0.557 0.000 2.191 316 L HA -0.183 4.164 4.340 0.012 0.000 0.212 316 L C 2.689 179.474 176.870 -0.141 0.000 1.103 316 L CA 2.040 56.633 54.840 -0.412 0.000 0.769 316 L CB -0.829 40.934 42.059 -0.492 0.000 0.908 316 L HN 0.523 nan 8.230 nan 0.000 0.438 317 Y N -0.381 119.836 120.300 -0.138 0.000 2.352 317 Y HA -0.126 4.431 4.550 0.011 0.000 0.292 317 Y C 2.251 178.106 175.900 -0.075 0.000 1.136 317 Y CA 0.712 58.750 58.100 -0.102 0.000 1.227 317 Y CB -0.550 37.868 38.460 -0.070 0.000 0.991 317 Y HN -0.044 nan 8.280 nan 0.000 0.545 318 K N 0.808 120.744 120.400 -0.773 0.000 2.155 318 K HA 0.003 4.330 4.320 0.012 0.000 0.203 318 K C 2.419 178.764 176.600 -0.424 0.000 1.052 318 K CA 1.012 56.980 56.287 -0.532 0.000 0.948 318 K CB -0.449 31.887 32.500 -0.273 0.000 0.728 318 K HN 0.531 nan 8.250 nan 0.000 0.448 319 G N 1.013 109.424 108.800 -0.648 0.000 2.443 319 G HA2 -0.176 3.791 3.960 0.012 0.000 0.219 319 G HA3 -0.176 3.791 3.960 0.012 0.000 0.219 319 G C 1.542 176.129 174.900 -0.521 0.000 1.131 319 G CA 0.368 44.835 45.100 -1.054 0.000 0.775 319 G HN 0.063 nan 8.290 nan 0.000 0.547 320 V N 1.329 121.040 119.914 -0.338 0.000 2.332 320 V HA -0.198 3.929 4.120 0.012 0.000 0.248 320 V C 2.584 178.554 176.094 -0.207 0.000 1.055 320 V CA 2.159 64.319 62.300 -0.234 0.000 1.038 320 V CB -0.362 31.362 31.823 -0.165 0.000 0.651 320 V HN 0.283 nan 8.190 nan 0.000 0.450 321 D N -0.269 120.014 120.400 -0.195 0.000 2.104 321 D HA -0.169 4.478 4.640 0.012 0.000 0.194 321 D C 1.987 178.206 176.300 -0.136 0.000 0.994 321 D CA 1.273 55.189 54.000 -0.140 0.000 0.830 321 D CB -0.262 40.467 40.800 -0.118 0.000 0.959 321 D HN 0.324 nan 8.370 nan 0.000 0.452 322 L N 0.657 121.768 121.223 -0.186 0.000 2.017 322 L HA -0.138 4.209 4.340 0.012 0.000 0.208 322 L C 2.371 179.178 176.870 -0.105 0.000 1.073 322 L CA 1.267 56.021 54.840 -0.142 0.000 0.745 322 L CB -0.645 41.294 42.059 -0.201 0.000 0.894 322 L HN -0.116 nan 8.230 nan 0.000 0.432 323 V N -1.218 118.610 119.914 -0.144 0.000 2.255 323 V HA -0.316 3.811 4.120 0.012 0.000 0.247 323 V C 2.536 178.577 176.094 -0.089 0.000 1.051 323 V CA 1.776 64.017 62.300 -0.098 0.000 1.018 323 V CB -0.710 31.025 31.823 -0.147 0.000 0.641 323 V HN 0.322 nan 8.190 nan 0.000 0.445 324 V N 0.319 120.149 119.914 -0.140 0.000 2.282 324 V HA -0.308 3.819 4.120 0.012 0.000 0.249 324 V C 2.268 178.334 176.094 -0.047 0.000 1.057 324 V CA 2.400 64.627 62.300 -0.123 0.000 1.032 324 V CB -0.737 31.014 31.823 -0.121 0.000 0.645 324 V HN 0.584 nan 8.190 nan 0.000 0.447 325 D N -0.477 119.901 120.400 -0.036 0.000 2.219 325 D HA -0.043 4.604 4.640 0.012 0.000 0.205 325 D C 1.968 178.289 176.300 0.036 0.000 0.970 325 D CA 1.095 55.091 54.000 -0.006 0.000 0.851 325 D CB -0.016 40.777 40.800 -0.012 0.000 0.943 325 D HN 0.432 nan 8.370 nan 0.000 0.488 326 I N -0.057 120.549 120.570 0.060 0.000 2.716 326 I HA -0.056 4.121 4.170 0.012 0.000 0.259 326 I C 1.347 177.615 176.117 0.252 0.000 1.172 326 I CA 0.607 61.996 61.300 0.147 0.000 1.478 326 I CB 0.165 38.238 38.000 0.121 0.000 1.104 326 I HN -0.118 nan 8.210 nan 0.000 0.439 327 M N 0.741 120.456 119.600 0.192 0.000 2.685 327 M HA 0.151 4.638 4.480 0.012 0.000 0.355 327 M C 1.287 177.707 176.300 0.200 0.000 1.197 327 M CA 0.223 55.706 55.300 0.305 0.000 0.947 327 M CB 0.015 32.865 32.600 0.418 0.000 1.346 327 M HN 0.196 nan 8.290 nan 0.000 0.516 328 K N -0.168 120.272 120.400 0.065 0.000 2.314 328 K HA 0.075 4.402 4.320 0.012 0.000 0.198 328 K C 1.064 177.646 176.600 -0.029 0.000 1.045 328 K CA 0.571 56.872 56.287 0.024 0.000 0.988 328 K CB 0.191 32.688 32.500 -0.005 0.000 0.783 328 K HN 0.301 nan 8.250 nan 0.000 0.484 329 E N 2.307 122.434 120.200 -0.121 0.000 2.007 329 E HA -0.122 4.235 4.350 0.012 0.000 0.194 329 E C -0.643 175.848 176.600 -0.181 0.000 0.999 329 E CA 1.123 57.412 56.400 -0.186 0.000 0.811 329 E CB -0.981 28.511 29.700 -0.345 0.000 0.762 329 E HN 0.345 nan 8.360 nan 0.000 0.450 330 P HA -0.128 nan 4.420 nan 0.000 0.225 330 P C -0.256 176.689 177.300 -0.591 0.000 1.156 330 P CA 1.223 64.076 63.100 -0.412 0.000 0.787 330 P CB 0.130 31.552 31.700 -0.464 0.000 0.802 331 Y N -0.733 119.611 120.300 0.073 0.000 2.748 331 Y HA 0.366 4.923 4.550 0.011 0.000 0.359 331 Y C -1.865 174.044 175.900 0.015 0.000 1.030 331 Y CA -2.497 55.652 58.100 0.082 0.000 1.169 331 Y CB 0.924 39.492 38.460 0.180 0.000 1.127 331 Y HN -0.036 nan 8.280 nan 0.000 0.644 332 P HA -0.143 nan 4.420 nan 0.000 0.226 332 P C 1.281 178.604 177.300 0.038 0.000 1.153 332 P CA 1.172 64.294 63.100 0.037 0.000 0.777 332 P CB 0.421 32.128 31.700 0.011 0.000 0.794 333 E N 0.306 120.546 120.200 0.067 0.000 2.358 333 E HA -0.079 4.278 4.350 0.012 0.000 0.195 333 E C 1.698 178.298 176.600 0.001 0.000 1.010 333 E CA 0.615 57.037 56.400 0.037 0.000 0.856 333 E CB -1.138 28.596 29.700 0.058 0.000 0.795 333 E HN 0.300 nan 8.360 nan 0.000 0.504 334 L N 0.694 121.909 121.223 -0.015 0.000 2.275 334 L HA -0.086 4.261 4.340 0.012 0.000 0.215 334 L C 2.327 179.155 176.870 -0.071 0.000 1.119 334 L CA 1.101 55.879 54.840 -0.103 0.000 0.790 334 L CB -0.264 41.678 42.059 -0.195 0.000 0.919 334 L HN 0.117 nan 8.230 nan 0.000 0.443 335 E N -0.024 120.155 120.200 -0.034 0.000 2.158 335 E HA -0.122 4.235 4.350 0.012 0.000 0.191 335 E C 2.268 178.859 176.600 -0.014 0.000 0.982 335 E CA 0.676 57.061 56.400 -0.025 0.000 0.823 335 E CB 0.108 29.799 29.700 -0.015 0.000 0.766 335 E HN 0.499 nan 8.360 nan 0.000 0.468 336 L N 0.637 121.852 121.223 -0.013 0.000 2.240 336 L HA -0.074 4.273 4.340 0.012 0.000 0.211 336 L C 2.314 179.181 176.870 -0.004 0.000 1.106 336 L CA 0.945 55.777 54.840 -0.012 0.000 0.793 336 L CB -0.102 41.944 42.059 -0.021 0.000 0.927 336 L HN 0.132 nan 8.230 nan 0.000 0.446 337 S N -1.259 114.443 115.700 0.003 0.000 2.535 337 S HA -0.007 4.470 4.470 0.012 0.000 0.214 337 S C 1.832 176.496 174.600 0.107 0.000 0.980 337 S CA -0.409 57.831 58.200 0.066 0.000 0.907 337 S CB -0.019 63.212 63.200 0.051 0.000 0.790 337 S HN 0.299 nan 8.310 nan 0.000 0.510 338 R N 1.990 122.506 120.500 0.027 0.000 2.132 338 R HA -0.181 4.166 4.340 0.012 0.000 0.233 338 R C 1.740 178.056 176.300 0.027 0.000 1.125 338 R CA 2.128 58.226 56.100 -0.002 0.000 0.914 338 R CB -0.485 29.802 30.300 -0.020 0.000 0.845 338 R HN 0.325 nan 8.270 nan 0.000 0.431 339 E N -0.025 120.205 120.200 0.050 0.000 2.160 339 E HA -0.202 4.155 4.350 0.012 0.000 0.195 339 E C 1.717 178.361 176.600 0.074 0.000 0.991 339 E CA 1.158 57.590 56.400 0.054 0.000 0.810 339 E CB -0.424 29.309 29.700 0.056 0.000 0.742 339 E HN 0.428 nan 8.360 nan 0.000 0.466 340 F N 1.265 121.201 119.950 -0.024 0.000 2.102 340 F HA -0.206 4.328 4.527 0.011 0.000 0.298 340 F C 2.186 177.971 175.800 -0.026 0.000 1.105 340 F CA 1.123 59.110 58.000 -0.022 0.000 1.239 340 F CB -0.361 38.625 39.000 -0.024 0.000 0.991 340 F HN -0.207 nan 8.300 nan 0.000 0.474 341 V N 1.051 120.874 119.914 -0.151 0.000 2.343 341 V HA -0.306 3.821 4.120 0.012 0.000 0.247 341 V C 2.532 178.498 176.094 -0.214 0.000 1.051 341 V CA 2.305 64.446 62.300 -0.265 0.000 1.036 341 V CB -0.842 30.924 31.823 -0.095 0.000 0.654 341 V HN 0.362 nan 8.190 nan 0.000 0.451 342 K N 0.190 120.526 120.400 -0.108 0.000 2.032 342 K HA -0.173 4.154 4.320 0.012 0.000 0.209 342 K C 2.168 178.737 176.600 -0.051 0.000 1.048 342 K CA 1.776 58.043 56.287 -0.033 0.000 0.927 342 K CB -0.649 31.869 32.500 0.029 0.000 0.712 342 K HN 0.494 nan 8.250 nan 0.000 0.441 343 G N 1.618 110.355 108.800 -0.105 0.000 2.421 343 G HA2 -0.212 3.755 3.960 0.012 0.000 0.216 343 G HA3 -0.212 3.755 3.960 0.012 0.000 0.216 343 G C 1.453 176.246 174.900 -0.179 0.000 1.171 343 G CA 0.738 45.761 45.100 -0.127 0.000 0.775 343 G HN 0.186 nan 8.290 nan 0.000 0.543 344 I N 0.944 121.341 120.570 -0.287 0.000 2.151 344 I HA -0.154 4.022 4.170 0.012 0.000 0.243 344 I C 2.997 179.017 176.117 -0.161 0.000 1.080 344 I CA 0.892 62.028 61.300 -0.274 0.000 1.339 344 I CB -1.191 36.546 38.000 -0.438 0.000 1.039 344 I HN 0.042 nan 8.210 nan 0.000 0.409 345 V N 0.870 120.700 119.914 -0.141 0.000 2.295 345 V HA -0.280 3.847 4.120 0.012 0.000 0.246 345 V C 2.626 178.682 176.094 -0.064 0.000 1.049 345 V CA 1.926 64.179 62.300 -0.080 0.000 1.024 345 V CB -0.737 31.050 31.823 -0.060 0.000 0.648 345 V HN 0.405 nan 8.190 nan 0.000 0.447 346 K N 0.154 120.500 120.400 -0.091 0.000 2.063 346 K HA -0.166 4.161 4.320 0.012 0.000 0.208 346 K C 2.143 178.644 176.600 -0.165 0.000 1.048 346 K CA 1.669 57.835 56.287 -0.201 0.000 0.928 346 K CB -0.583 31.674 32.500 -0.405 0.000 0.713 346 K HN 0.512 nan 8.250 nan 0.000 0.442 347 G N 0.618 109.337 108.800 -0.135 0.000 2.408 347 G HA2 -0.287 3.680 3.960 0.012 0.000 0.217 347 G HA3 -0.287 3.680 3.960 0.012 0.000 0.217 347 G C 1.354 176.203 174.900 -0.085 0.000 1.150 347 G CA 0.989 46.020 45.100 -0.115 0.000 0.776 347 G HN 0.411 nan 8.290 nan 0.000 0.542 348 E N 0.722 120.902 120.200 -0.034 0.000 2.047 348 E HA -0.082 4.275 4.350 0.012 0.000 0.191 348 E C 2.319 178.994 176.600 0.125 0.000 0.987 348 E CA 1.422 57.869 56.400 0.077 0.000 0.799 348 E CB -0.251 29.509 29.700 0.101 0.000 0.752 348 E HN 0.563 nan 8.360 nan 0.000 0.449 349 E N 0.207 120.433 120.200 0.045 0.000 2.058 349 E HA -0.236 4.121 4.350 0.012 0.000 0.194 349 E C 2.129 178.743 176.600 0.023 0.000 0.997 349 E CA 1.284 57.711 56.400 0.045 0.000 0.801 349 E CB -0.097 29.602 29.700 -0.002 0.000 0.746 349 E HN 0.129 nan 8.360 nan 0.000 0.450 350 K N 0.417 120.789 120.400 -0.046 0.000 2.147 350 K HA -0.182 4.145 4.320 0.012 0.000 0.205 350 K C 2.211 178.748 176.600 -0.105 0.000 1.049 350 K CA 1.008 57.250 56.287 -0.074 0.000 0.936 350 K CB 0.030 32.463 32.500 -0.111 0.000 0.722 350 K HN -0.137 nan 8.250 nan 0.000 0.446 351 R N -0.278 120.118 120.500 -0.173 0.000 2.115 351 R HA -0.074 4.273 4.340 0.012 0.000 0.230 351 R C 1.159 177.178 176.300 -0.467 0.000 1.111 351 R CA 1.637 57.506 56.100 -0.385 0.000 0.976 351 R CB -0.114 29.828 30.300 -0.596 0.000 0.870 351 R HN 0.117 nan 8.270 nan 0.000 0.445 352 F N -1.263 118.672 119.950 -0.024 0.000 2.727 352 F HA 0.313 4.847 4.527 0.012 0.000 0.302 352 F C 1.683 177.470 175.800 -0.023 0.000 1.107 352 F CA -0.559 57.430 58.000 -0.017 0.000 1.277 352 F CB -0.149 38.830 39.000 -0.035 0.000 1.079 352 F HN -0.073 nan 8.300 nan 0.000 0.594 353 I N 0.727 121.365 120.570 0.113 0.000 2.151 353 I HA -0.379 3.798 4.170 0.012 0.000 0.243 353 I C 2.529 178.639 176.117 -0.011 0.000 1.080 353 I CA 1.721 63.044 61.300 0.038 0.000 1.339 353 I CB -0.082 37.933 38.000 0.025 0.000 1.039 353 I HN 0.106 nan 8.210 nan 0.000 0.409 354 K N -0.166 120.238 120.400 0.008 0.000 2.097 354 K HA -0.149 4.178 4.320 0.012 0.000 0.205 354 K C 1.740 178.376 176.600 0.060 0.000 1.050 354 K CA 1.941 58.231 56.287 0.005 0.000 0.938 354 K CB -0.030 32.477 32.500 0.010 0.000 0.718 354 K HN 0.344 nan 8.250 nan 0.000 0.442 355 T N 1.275 115.908 114.554 0.132 0.000 3.023 355 T HA -0.080 4.277 4.350 0.012 0.000 0.266 355 T C 1.541 176.442 174.700 0.336 0.000 1.093 355 T CA 0.765 63.019 62.100 0.258 0.000 1.129 355 T CB -0.045 69.010 68.868 0.312 0.000 0.899 355 T HN 0.157 nan 8.240 nan 0.000 0.491 356 L N 1.191 122.542 121.223 0.213 0.000 2.072 356 L HA 0.100 4.447 4.340 0.012 0.000 0.205 356 L C 2.150 179.120 176.870 0.167 0.000 1.079 356 L CA 1.746 56.704 54.840 0.197 0.000 0.752 356 L CB -0.386 41.647 42.059 -0.044 0.000 0.906 356 L HN 0.000 nan 8.230 nan 0.000 0.436 357 K N -0.164 120.177 120.400 -0.098 0.000 2.002 357 K HA -0.091 4.236 4.320 0.012 0.000 0.209 357 K C 2.139 178.724 176.600 -0.025 0.000 1.048 357 K CA 1.463 57.630 56.287 -0.200 0.000 0.930 357 K CB -0.549 31.766 32.500 -0.309 0.000 0.714 357 K HN 0.459 nan 8.250 nan 0.000 0.438 358 A N 1.214 124.017 122.820 -0.029 0.000 1.940 358 A HA -0.122 4.205 4.320 0.012 0.000 0.219 358 A C 2.401 179.711 177.584 -0.457 0.000 1.176 358 A CA 2.018 53.992 52.037 -0.104 0.000 0.631 358 A CB -1.202 17.827 19.000 0.048 0.000 0.814 358 A HN 0.460 nan 8.150 nan 0.000 0.446 359 G N -1.286 107.213 108.800 -0.502 0.000 2.403 359 G HA2 -0.130 3.837 3.960 0.012 0.000 0.216 359 G HA3 -0.130 3.837 3.960 0.012 0.000 0.216 359 G C 1.474 176.018 174.900 -0.593 0.000 1.154 359 G CA 1.057 45.545 45.100 -1.021 0.000 0.784 359 G HN 0.329 nan 8.290 nan 0.000 0.538 360 M N 0.570 120.114 119.600 -0.093 0.000 2.229 360 M HA 0.018 4.505 4.480 0.012 0.000 0.264 360 M C 2.211 178.496 176.300 -0.026 0.000 1.063 360 M CA 0.924 56.256 55.300 0.053 0.000 1.114 360 M CB -0.833 31.940 32.600 0.288 0.000 1.387 360 M HN 0.448 nan 8.290 nan 0.000 0.420 361 E N -0.473 119.702 120.200 -0.041 0.000 2.047 361 E HA -0.241 4.116 4.350 0.012 0.000 0.191 361 E C 2.081 178.638 176.600 -0.073 0.000 0.987 361 E CA 1.187 57.566 56.400 -0.036 0.000 0.799 361 E CB -0.240 29.454 29.700 -0.010 0.000 0.752 361 E HN 0.474 nan 8.360 nan 0.000 0.449 362 Y N 1.376 121.518 120.300 -0.262 0.000 2.128 362 Y HA -0.217 4.340 4.550 0.011 0.000 0.284 362 Y C 2.017 177.812 175.900 -0.174 0.000 1.154 362 Y CA 1.912 59.878 58.100 -0.223 0.000 1.149 362 Y CB -0.307 37.948 38.460 -0.342 0.000 0.976 362 Y HN 0.029 nan 8.280 nan 0.000 0.505 363 I N 0.204 120.588 120.570 -0.309 0.000 2.179 363 I HA -0.330 3.847 4.170 0.012 0.000 0.242 363 I C 2.264 178.228 176.117 -0.255 0.000 1.088 363 I CA 1.444 62.550 61.300 -0.322 0.000 1.357 363 I CB -0.505 37.387 38.000 -0.181 0.000 1.051 363 I HN 0.330 nan 8.210 nan 0.000 0.409 364 Q N 0.173 119.873 119.800 -0.166 0.000 2.291 364 Q HA -0.225 4.122 4.340 0.012 0.000 0.205 364 Q C 1.839 177.758 176.000 -0.134 0.000 0.970 364 Q CA 1.188 56.920 55.803 -0.119 0.000 0.876 364 Q CB -0.157 28.538 28.738 -0.072 0.000 0.935 364 Q HN 0.524 nan 8.270 nan 0.000 0.455 365 E N 0.595 120.686 120.200 -0.182 0.000 2.016 365 E HA -0.125 4.232 4.350 0.012 0.000 0.190 365 E C 1.980 178.465 176.600 -0.191 0.000 0.985 365 E CA 1.527 57.830 56.400 -0.161 0.000 0.802 365 E CB -0.116 29.499 29.700 -0.141 0.000 0.762 365 E HN 0.154 nan 8.360 nan 0.000 0.448 366 V N -0.407 119.312 119.914 -0.326 0.000 2.490 366 V HA -0.161 3.966 4.120 0.012 0.000 0.250 366 V C 2.357 178.346 176.094 -0.174 0.000 1.061 366 V CA 1.642 63.780 62.300 -0.269 0.000 1.064 366 V CB -0.712 30.871 31.823 -0.401 0.000 0.670 366 V HN 0.269 nan 8.190 nan 0.000 0.461 367 I N 0.024 120.489 120.570 -0.175 0.000 2.179 367 I HA -0.239 3.938 4.170 0.012 0.000 0.242 367 I C 2.809 178.878 176.117 -0.081 0.000 1.088 367 I CA 2.213 63.447 61.300 -0.110 0.000 1.357 367 I CB -0.366 37.575 38.000 -0.098 0.000 1.051 367 I HN 0.384 nan 8.210 nan 0.000 0.409 368 Q N 1.711 121.462 119.800 -0.083 0.000 2.084 368 Q HA -0.237 4.110 4.340 0.012 0.000 0.202 368 Q C 2.082 178.052 176.000 -0.050 0.000 0.978 368 Q CA 1.981 57.748 55.803 -0.059 0.000 0.844 368 Q CB -0.293 28.412 28.738 -0.056 0.000 0.898 368 Q HN 0.525 nan 8.270 nan 0.000 0.426 369 K N -1.037 119.328 120.400 -0.059 0.000 2.148 369 K HA -0.014 4.313 4.320 0.012 0.000 0.204 369 K C 1.865 178.444 176.600 -0.035 0.000 1.050 369 K CA 1.274 57.535 56.287 -0.043 0.000 0.942 369 K CB -0.319 32.154 32.500 -0.044 0.000 0.724 369 K HN 0.130 nan 8.250 nan 0.000 0.446 370 A N 1.857 124.651 122.820 -0.043 0.000 1.930 370 A HA -0.017 4.310 4.320 0.012 0.000 0.217 370 A C 2.190 179.759 177.584 -0.024 0.000 1.175 370 A CA 1.001 53.019 52.037 -0.031 0.000 0.627 370 A CB -0.507 18.471 19.000 -0.036 0.000 0.815 370 A HN 0.310 nan 8.150 nan 0.000 0.443 371 L N -0.851 120.355 121.223 -0.028 0.000 2.156 371 L HA -0.093 4.254 4.340 0.012 0.000 0.208 371 L C 2.474 179.333 176.870 -0.018 0.000 1.095 371 L CA 0.875 55.702 54.840 -0.022 0.000 0.770 371 L CB -0.311 41.734 42.059 -0.024 0.000 0.914 371 L HN 0.285 nan 8.230 nan 0.000 0.439 372 E N 0.398 120.586 120.200 -0.019 0.000 2.208 372 E HA -0.150 4.207 4.350 0.012 0.000 0.193 372 E C 1.346 177.940 176.600 -0.011 0.000 0.988 372 E CA 0.944 57.335 56.400 -0.015 0.000 0.828 372 E CB 0.178 29.869 29.700 -0.016 0.000 0.763 372 E HN 0.566 nan 8.360 nan 0.000 0.478 373 E N -1.045 119.148 120.200 -0.012 0.000 2.501 373 E HA 0.222 4.579 4.350 0.012 0.000 0.201 373 E C 0.490 177.086 176.600 -0.006 0.000 1.016 373 E CA 0.284 56.679 56.400 -0.008 0.000 0.920 373 E CB 0.858 30.554 29.700 -0.006 0.000 1.023 373 E HN 0.193 nan 8.360 nan 0.000 0.474 374 G N 2.400 111.195 108.800 -0.008 0.000 2.212 374 G HA2 -0.310 3.657 3.960 0.012 0.000 0.255 374 G HA3 -0.310 3.657 3.960 0.012 0.000 0.255 374 G C -0.112 174.785 174.900 -0.006 0.000 1.062 374 G CA -0.087 45.009 45.100 -0.007 0.000 0.815 374 G HN 0.110 nan 8.290 nan 0.000 0.497 375 R N -0.969 119.526 120.500 -0.008 0.000 2.474 375 R HA 0.546 4.893 4.340 0.012 0.000 0.295 375 R C 0.635 176.930 176.300 -0.008 0.000 0.980 375 R CA -0.823 55.273 56.100 -0.006 0.000 0.934 375 R CB 0.830 31.126 30.300 -0.006 0.000 1.101 375 R HN -0.031 nan 8.270 nan 0.000 0.469 376 K N 0.279 120.676 120.400 -0.005 0.000 2.353 376 K HA 0.107 4.434 4.320 0.012 0.000 0.195 376 K C -0.073 176.522 176.600 -0.007 0.000 1.031 376 K CA 0.444 56.727 56.287 -0.006 0.000 1.079 376 K CB 0.779 33.277 32.500 -0.004 0.000 0.857 376 K HN 0.757 nan 8.250 nan 0.000 0.535 377 T N -2.547 112.004 114.554 -0.005 0.000 2.864 377 T HA 0.538 4.895 4.350 0.012 0.000 0.299 377 T C -0.323 174.373 174.700 -0.006 0.000 1.166 377 T CA -0.937 61.160 62.100 -0.005 0.000 1.007 377 T CB 1.508 70.378 68.868 0.004 0.000 1.219 377 T HN -0.147 nan 8.240 nan 0.000 0.506 378 L N 2.745 123.963 121.223 -0.009 0.000 2.305 378 L HA 0.447 4.794 4.340 0.012 0.000 0.281 378 L C 1.184 178.069 176.870 0.026 0.000 1.085 378 L CA -0.828 54.010 54.840 -0.003 0.000 0.813 378 L CB 1.269 43.318 42.059 -0.018 0.000 1.157 378 L HN 1.012 nan 8.230 nan 0.000 0.436 379 S N 1.584 117.312 115.700 0.046 0.000 2.584 379 S HA 0.101 4.578 4.470 0.012 0.000 0.270 379 S C 1.353 176.025 174.600 0.121 0.000 1.346 379 S CA -0.227 58.017 58.200 0.073 0.000 1.018 379 S CB 1.350 64.593 63.200 0.071 0.000 0.899 379 S HN 0.802 nan 8.310 nan 0.000 0.542 380 G N 1.279 110.167 108.800 0.147 0.000 2.469 380 G HA2 -0.242 3.725 3.960 0.012 0.000 0.219 380 G HA3 -0.242 3.725 3.960 0.012 0.000 0.219 380 G C 1.309 176.396 174.900 0.311 0.000 1.150 380 G CA 0.924 46.173 45.100 0.247 0.000 0.763 380 G HN 0.784 nan 8.290 nan 0.000 0.561 381 K N 0.269 120.799 120.400 0.216 0.000 2.057 381 K HA -0.062 4.265 4.320 0.012 0.000 0.207 381 K C 2.487 179.279 176.600 0.320 0.000 1.049 381 K CA 1.409 57.840 56.287 0.240 0.000 0.931 381 K CB -0.147 32.446 32.500 0.155 0.000 0.714 381 K HN 0.403 nan 8.250 nan 0.000 0.440 382 E N 0.373 120.731 120.200 0.264 0.000 2.106 382 E HA -0.140 4.217 4.350 0.012 0.000 0.192 382 E C 1.957 178.744 176.600 0.312 0.000 0.984 382 E CA 1.095 57.679 56.400 0.307 0.000 0.806 382 E CB 0.057 29.857 29.700 0.166 0.000 0.750 382 E HN 0.039 nan 8.360 nan 0.000 0.458 383 V N 0.781 120.833 119.914 0.229 0.000 2.515 383 V HA -0.209 3.918 4.120 0.012 0.000 0.250 383 V C 1.908 178.178 176.094 0.292 0.000 1.058 383 V CA 1.415 63.775 62.300 0.100 0.000 1.064 383 V CB -0.435 31.274 31.823 -0.190 0.000 0.675 383 V HN 0.230 nan 8.190 nan 0.000 0.461 384 F N 1.357 121.555 119.950 0.413 0.000 2.206 384 F HA -0.125 4.409 4.527 0.011 0.000 0.298 384 F C 2.352 178.343 175.800 0.318 0.000 1.090 384 F CA 1.861 60.183 58.000 0.537 0.000 1.323 384 F CB -0.373 38.858 39.000 0.384 0.000 1.028 384 F HN 0.088 nan 8.300 nan 0.000 0.492 385 T N 0.515 115.231 114.554 0.271 0.000 2.643 385 T HA -0.197 4.160 4.350 0.012 0.000 0.264 385 T C 2.241 176.906 174.700 -0.059 0.000 1.045 385 T CA 1.650 63.759 62.100 0.015 0.000 1.155 385 T CB -0.943 67.901 68.868 -0.040 0.000 0.863 385 T HN 0.327 nan 8.240 nan 0.000 0.420 386 A N 0.311 123.203 122.820 0.119 0.000 1.978 386 A HA -0.112 4.215 4.320 0.012 0.000 0.220 386 A C 2.122 179.820 177.584 0.190 0.000 1.170 386 A CA 1.621 53.738 52.037 0.133 0.000 0.636 386 A CB -0.877 18.189 19.000 0.109 0.000 0.810 386 A HN 0.626 nan 8.150 nan 0.000 0.448 387 Y N 0.237 120.556 120.300 0.033 0.000 2.286 387 Y HA -0.004 4.553 4.550 0.011 0.000 0.293 387 Y C 1.863 177.712 175.900 -0.086 0.000 1.124 387 Y CA 1.668 59.793 58.100 0.043 0.000 1.178 387 Y CB -0.193 38.323 38.460 0.092 0.000 1.010 387 Y HN 0.441 nan 8.280 nan 0.000 0.536 388 D N -1.796 118.337 120.400 -0.446 0.000 2.369 388 D HA -0.045 4.602 4.640 0.012 0.000 0.231 388 D C 1.864 177.929 176.300 -0.392 0.000 0.967 388 D CA 1.578 55.190 54.000 -0.647 0.000 0.905 388 D CB 0.051 40.166 40.800 -1.141 0.000 1.044 388 D HN 0.200 nan 8.370 nan 0.000 0.487 389 T N -1.100 113.224 114.554 -0.384 0.000 2.896 389 T HA -0.055 4.302 4.350 0.012 0.000 0.263 389 T C 0.675 175.055 174.700 -0.533 0.000 1.050 389 T CA 0.972 62.772 62.100 -0.501 0.000 1.140 389 T CB -0.173 68.266 68.868 -0.717 0.000 0.877 389 T HN 0.214 nan 8.240 nan 0.000 0.457 390 Y N 0.033 120.283 120.300 -0.084 0.000 2.481 390 Y HA 0.436 4.992 4.550 0.011 0.000 0.247 390 Y C 1.732 177.803 175.900 0.286 0.000 1.151 390 Y CA -0.627 57.511 58.100 0.065 0.000 1.238 390 Y CB 0.079 38.487 38.460 -0.087 0.000 1.179 390 Y HN 0.251 nan 8.280 nan 0.000 0.524 391 G N 0.355 109.296 108.800 0.236 0.000 2.203 391 G HA2 -0.333 3.634 3.960 0.012 0.000 0.263 391 G HA3 -0.333 3.634 3.960 0.012 0.000 0.263 391 G C -0.213 174.846 174.900 0.265 0.000 1.012 391 G CA -0.164 45.041 45.100 0.176 0.000 0.749 391 G HN 0.161 nan 8.290 nan 0.000 0.512 392 F N 1.121 121.136 119.950 0.108 0.000 2.467 392 F HA 0.413 4.947 4.527 0.012 0.000 0.362 392 F C -1.368 174.571 175.800 0.231 0.000 1.090 392 F CA -2.571 55.503 58.000 0.123 0.000 1.202 392 F CB 0.886 39.963 39.000 0.128 0.000 1.113 392 F HN -0.103 nan 8.300 nan 0.000 0.541 393 P HA -0.002 nan 4.420 nan 0.000 0.265 393 P C 1.001 178.415 177.300 0.191 0.000 1.193 393 P CA 0.090 63.364 63.100 0.289 0.000 0.765 393 P CB 0.667 32.400 31.700 0.054 0.000 0.823 394 V N 2.693 122.651 119.914 0.074 0.000 2.282 394 V HA -0.290 3.837 4.120 0.012 0.000 0.249 394 V C 1.781 177.824 176.094 -0.084 0.000 1.057 394 V CA 2.133 64.346 62.300 -0.145 0.000 1.032 394 V CB -0.948 30.680 31.823 -0.325 0.000 0.645 394 V HN 0.588 nan 8.190 nan 0.000 0.447 395 D N -0.441 119.923 120.400 -0.060 0.000 2.182 395 D HA -0.157 4.490 4.640 0.012 0.000 0.201 395 D C 1.922 178.231 176.300 0.015 0.000 0.986 395 D CA 1.177 55.154 54.000 -0.040 0.000 0.847 395 D CB -0.131 40.639 40.800 -0.050 0.000 0.942 395 D HN 0.368 nan 8.370 nan 0.000 0.467 396 L N 0.593 121.839 121.223 0.038 0.000 2.131 396 L HA -0.005 4.342 4.340 0.012 0.000 0.206 396 L C 2.105 179.035 176.870 0.101 0.000 1.087 396 L CA 1.066 55.947 54.840 0.068 0.000 0.767 396 L CB -0.310 41.767 42.059 0.030 0.000 0.917 396 L HN -0.040 nan 8.230 nan 0.000 0.441 397 I N -0.541 120.097 120.570 0.113 0.000 2.252 397 I HA -0.239 3.938 4.170 0.012 0.000 0.245 397 I C 2.115 178.243 176.117 0.018 0.000 1.102 397 I CA 1.449 62.802 61.300 0.089 0.000 1.385 397 I CB -0.562 37.466 38.000 0.046 0.000 1.064 397 I HN 0.255 nan 8.210 nan 0.000 0.414 398 D N 0.840 121.231 120.400 -0.015 0.000 2.218 398 D HA -0.230 4.417 4.640 0.012 0.000 0.204 398 D C 2.062 178.367 176.300 0.008 0.000 0.976 398 D CA 1.202 55.187 54.000 -0.025 0.000 0.853 398 D CB 0.083 40.855 40.800 -0.046 0.000 0.939 398 D HN 0.383 nan 8.370 nan 0.000 0.481 399 E N -0.653 119.571 120.200 0.040 0.000 2.122 399 E HA -0.030 4.327 4.350 0.012 0.000 0.190 399 E C 2.276 178.916 176.600 0.068 0.000 0.977 399 E CA 0.221 56.668 56.400 0.079 0.000 0.820 399 E CB 0.112 29.898 29.700 0.144 0.000 0.770 399 E HN 0.316 nan 8.360 nan 0.000 0.462 400 I N 0.990 121.584 120.570 0.041 0.000 2.315 400 I HA -0.178 3.999 4.170 0.012 0.000 0.248 400 I C 2.528 178.649 176.117 0.007 0.000 1.117 400 I CA 0.942 62.251 61.300 0.015 0.000 1.404 400 I CB -0.223 37.792 38.000 0.025 0.000 1.071 400 I HN 0.106 nan 8.210 nan 0.000 0.419 401 A N 0.674 123.495 122.820 0.002 0.000 1.969 401 A HA -0.192 4.135 4.320 0.012 0.000 0.218 401 A C 2.436 180.018 177.584 -0.003 0.000 1.169 401 A CA 1.275 53.304 52.037 -0.012 0.000 0.635 401 A CB -0.581 18.406 19.000 -0.022 0.000 0.810 401 A HN 0.319 nan 8.150 nan 0.000 0.445 402 R N -0.063 120.443 120.500 0.010 0.000 2.189 402 R HA -0.107 4.240 4.340 0.012 0.000 0.223 402 R C 1.565 177.882 176.300 0.028 0.000 1.092 402 R CA 1.354 57.462 56.100 0.013 0.000 0.989 402 R CB -0.180 30.129 30.300 0.014 0.000 0.876 402 R HN 0.665 nan 8.270 nan 0.000 0.457 403 E N -0.154 120.070 120.200 0.041 0.000 2.338 403 E HA -0.127 4.230 4.350 0.012 0.000 0.197 403 E C 0.820 177.439 176.600 0.030 0.000 1.007 403 E CA 0.853 57.286 56.400 0.055 0.000 0.849 403 E CB 0.308 30.040 29.700 0.053 0.000 0.774 403 E HN 0.302 nan 8.360 nan 0.000 0.506 404 K N -1.407 119.000 120.400 0.011 0.000 2.438 404 K HA 0.220 4.547 4.320 0.012 0.000 0.206 404 K C 0.766 177.364 176.600 -0.003 0.000 1.081 404 K CA 0.501 56.789 56.287 0.001 0.000 1.053 404 K CB 1.899 34.392 32.500 -0.012 0.000 0.908 404 K HN 0.141 nan 8.250 nan 0.000 0.556 405 G N 1.783 110.582 108.800 -0.001 0.000 2.179 405 G HA2 -0.197 3.770 3.960 0.012 0.000 0.220 405 G HA3 -0.197 3.770 3.960 0.012 0.000 0.220 405 G C -0.061 174.834 174.900 -0.009 0.000 0.990 405 G CA -0.412 44.685 45.100 -0.005 0.000 0.646 405 G HN 0.092 nan 8.290 nan 0.000 0.517 406 L N 0.986 122.202 121.223 -0.012 0.000 2.325 406 L HA 0.696 5.043 4.340 0.012 0.000 0.279 406 L C 1.321 178.182 176.870 -0.016 0.000 1.054 406 L CA -0.323 54.508 54.840 -0.015 0.000 0.804 406 L CB 1.370 43.415 42.059 -0.022 0.000 1.200 406 L HN 0.193 nan 8.230 nan 0.000 0.436 407 G N 2.143 110.934 108.800 -0.015 0.000 2.531 407 G HA2 0.669 4.636 3.960 0.012 0.000 0.281 407 G HA3 0.669 4.636 3.960 0.012 0.000 0.281 407 G C -0.757 174.129 174.900 -0.023 0.000 1.382 407 G CA -0.485 44.605 45.100 -0.017 0.000 1.045 407 G HN 0.503 nan 8.290 nan 0.000 0.533 408 I N -2.651 117.902 120.570 -0.028 0.000 2.533 408 I HA 0.361 4.538 4.170 0.012 0.000 0.290 408 I C -1.043 175.069 176.117 -0.008 0.000 1.056 408 I CA -1.333 59.944 61.300 -0.038 0.000 1.057 408 I CB 2.214 40.155 38.000 -0.097 0.000 1.240 408 I HN 0.178 nan 8.210 nan 0.000 0.423 409 D N 5.166 125.577 120.400 0.019 0.000 2.385 409 D HA 0.137 4.784 4.640 0.012 0.000 0.260 409 D C 0.799 177.159 176.300 0.100 0.000 1.326 409 D CA 0.462 54.495 54.000 0.054 0.000 1.023 409 D CB 0.638 41.477 40.800 0.066 0.000 1.083 409 D HN 0.688 nan 8.370 nan 0.000 0.517 410 L N 2.795 124.069 121.223 0.086 0.000 2.056 410 L HA -0.134 4.213 4.340 0.012 0.000 0.207 410 L C 2.239 179.198 176.870 0.148 0.000 1.078 410 L CA 0.866 55.785 54.840 0.132 0.000 0.749 410 L CB -0.157 41.953 42.059 0.085 0.000 0.901 410 L HN 0.319 nan 8.230 nan 0.000 0.433 411 E N 0.476 120.732 120.200 0.092 0.000 2.106 411 E HA -0.149 4.208 4.350 0.012 0.000 0.192 411 E C 2.089 178.730 176.600 0.069 0.000 0.984 411 E CA 1.453 57.893 56.400 0.066 0.000 0.806 411 E CB -0.390 29.336 29.700 0.043 0.000 0.750 411 E HN 0.318 nan 8.360 nan 0.000 0.458 412 G N -0.646 108.209 108.800 0.092 0.000 2.422 412 G HA2 -0.237 3.730 3.960 0.012 0.000 0.218 412 G HA3 -0.237 3.730 3.960 0.012 0.000 0.218 412 G C 1.451 176.434 174.900 0.138 0.000 1.140 412 G CA 0.603 45.758 45.100 0.091 0.000 0.775 412 G HN 0.364 nan 8.290 nan 0.000 0.545 413 F N 1.330 121.299 119.950 0.031 0.000 2.206 413 F HA -0.004 4.529 4.527 0.010 0.000 0.298 413 F C 2.676 178.499 175.800 0.039 0.000 1.090 413 F CA 1.619 59.652 58.000 0.054 0.000 1.323 413 F CB -0.268 38.763 39.000 0.051 0.000 1.028 413 F HN 0.249 nan 8.300 nan 0.000 0.492 414 Q N 0.283 120.068 119.800 -0.025 0.000 2.050 414 Q HA -0.179 4.168 4.340 0.012 0.000 0.202 414 Q C 2.335 178.254 176.000 -0.134 0.000 0.980 414 Q CA 2.526 58.258 55.803 -0.117 0.000 0.840 414 Q CB -1.236 27.493 28.738 -0.015 0.000 0.898 414 Q HN 0.474 nan 8.270 nan 0.000 0.424 415 C N 0.556 119.811 119.300 -0.076 0.000 2.413 415 C HA -0.139 4.328 4.460 0.012 0.000 0.277 415 C C 2.552 177.455 174.990 -0.146 0.000 1.228 415 C CA 1.265 60.233 59.018 -0.082 0.000 1.731 415 C CB -1.010 26.705 27.740 -0.042 0.000 2.042 415 C HN 0.706 nan 8.230 nan 0.000 0.468 416 E N 0.578 120.670 120.200 -0.179 0.000 2.118 416 E HA -0.173 4.184 4.350 0.012 0.000 0.195 416 E C 1.937 178.268 176.600 -0.447 0.000 0.992 416 E CA 1.249 57.459 56.400 -0.316 0.000 0.804 416 E CB -0.371 29.157 29.700 -0.285 0.000 0.741 416 E HN 0.599 nan 8.360 nan 0.000 0.458 417 L N 0.221 121.213 121.223 -0.385 0.000 2.017 417 L HA -0.180 4.167 4.340 0.012 0.000 0.208 417 L C 2.390 179.155 176.870 -0.175 0.000 1.073 417 L CA 1.632 56.307 54.840 -0.274 0.000 0.745 417 L CB -0.392 41.494 42.059 -0.288 0.000 0.894 417 L HN 0.181 nan 8.230 nan 0.000 0.432 418 E N -0.101 120.006 120.200 -0.154 0.000 2.085 418 E HA -0.262 4.095 4.350 0.012 0.000 0.194 418 E C 2.083 178.620 176.600 -0.105 0.000 0.994 418 E CA 1.344 57.682 56.400 -0.103 0.000 0.801 418 E CB -0.046 29.604 29.700 -0.082 0.000 0.743 418 E HN 0.425 nan 8.360 nan 0.000 0.453 419 E N 0.338 120.451 120.200 -0.145 0.000 2.150 419 E HA -0.165 4.192 4.350 0.012 0.000 0.193 419 E C 2.080 178.594 176.600 -0.143 0.000 0.985 419 E CA 0.908 57.225 56.400 -0.138 0.000 0.814 419 E CB 0.144 29.750 29.700 -0.158 0.000 0.752 419 E HN 0.192 nan 8.360 nan 0.000 0.466 420 Q N -0.330 119.354 119.800 -0.194 0.000 2.123 420 Q HA -0.057 4.290 4.340 0.012 0.000 0.196 420 Q C 2.185 178.168 176.000 -0.028 0.000 0.958 420 Q CA 1.010 56.741 55.803 -0.119 0.000 0.841 420 Q CB -0.407 28.255 28.738 -0.128 0.000 0.915 420 Q HN 0.183 nan 8.270 nan 0.000 0.455 421 R N 1.420 121.902 120.500 -0.030 0.000 2.159 421 R HA -0.133 4.214 4.340 0.012 0.000 0.237 421 R C 1.833 178.127 176.300 -0.010 0.000 1.131 421 R CA 1.240 57.336 56.100 -0.008 0.000 0.982 421 R CB 0.041 30.329 30.300 -0.021 0.000 0.868 421 R HN 0.252 nan 8.270 nan 0.000 0.453 422 E N -0.137 120.046 120.200 -0.029 0.000 2.208 422 E HA -0.136 4.221 4.350 0.012 0.000 0.193 422 E C 1.918 178.509 176.600 -0.015 0.000 0.988 422 E CA 0.626 57.012 56.400 -0.023 0.000 0.828 422 E CB 0.153 29.832 29.700 -0.036 0.000 0.763 422 E HN 0.384 nan 8.360 nan 0.000 0.478 423 R N 0.116 120.608 120.500 -0.014 0.000 2.096 423 R HA -0.086 4.261 4.340 0.012 0.000 0.235 423 R C 2.249 178.552 176.300 0.004 0.000 1.127 423 R CA 1.181 57.277 56.100 -0.005 0.000 0.968 423 R CB -0.147 30.153 30.300 -0.000 0.000 0.861 423 R HN 0.043 nan 8.270 nan 0.000 0.440 424 A N 0.588 123.414 122.820 0.010 0.000 2.014 424 A HA -0.077 4.250 4.320 0.012 0.000 0.218 424 A C 1.911 179.503 177.584 0.013 0.000 1.163 424 A CA 0.981 53.026 52.037 0.014 0.000 0.652 424 A CB -0.090 18.923 19.000 0.021 0.000 0.808 424 A HN 0.170 nan 8.150 nan 0.000 0.449 425 R N -1.496 119.010 120.500 0.010 0.000 2.265 425 R HA 0.193 4.540 4.340 0.012 0.000 0.194 425 R C 0.549 176.852 176.300 0.005 0.000 0.931 425 R CA 0.865 56.972 56.100 0.011 0.000 1.032 425 R CB 0.271 30.579 30.300 0.013 0.000 0.980 425 R HN 0.567 nan 8.270 nan 0.000 0.497 438 V N -0.387 119.559 119.914 0.054 0.000 2.914 438 V HA 0.640 4.767 4.120 0.012 0.000 0.314 438 V C -1.482 174.683 176.094 0.119 0.000 1.084 438 V CA -0.605 61.735 62.300 0.065 0.000 0.963 438 V CB 2.320 34.161 31.823 0.031 0.000 1.025 438 V HN 0.689 nan 8.190 nan 0.000 0.432 439 Y N 2.347 122.633 120.300 -0.023 0.000 2.425 439 Y HA 0.722 5.277 4.550 0.008 0.000 0.344 439 Y C -0.250 175.622 175.900 -0.047 0.000 0.969 439 Y CA -0.340 57.744 58.100 -0.028 0.000 1.052 439 Y CB 2.172 40.610 38.460 -0.036 0.000 1.215 439 Y HN 0.548 nan 8.280 nan 0.000 0.451 440 S N 4.654 119.842 115.700 -0.853 0.000 2.532 440 S HA 0.419 4.896 4.470 0.012 0.000 0.299 440 S C -1.239 172.879 174.600 -0.804 0.000 1.105 440 S CA -0.557 57.259 58.200 -0.641 0.000 1.018 440 S CB 0.272 63.311 63.200 -0.268 0.000 1.021 440 S HN 0.920 nan 8.310 nan 0.000 0.483 441 H N 1.840 120.626 119.070 -0.474 0.000 2.948 441 H HA 0.088 4.650 4.556 0.010 0.000 0.351 441 H C 0.258 175.479 175.328 -0.178 0.000 1.079 441 H CA -0.262 55.647 56.048 -0.232 0.000 1.407 441 H CB 0.426 30.146 29.762 -0.070 0.000 1.373 441 H HN 0.406 nan 8.280 nan 0.000 0.605 442 L N 2.991 124.228 121.223 0.023 0.000 2.410 442 L HA 0.010 4.356 4.340 0.012 0.000 0.273 442 L C 0.656 177.524 176.870 -0.002 0.000 1.152 442 L CA 0.664 55.496 54.840 -0.013 0.000 0.855 442 L CB 0.166 42.218 42.059 -0.012 0.000 1.129 442 L HN 0.888 nan 8.230 nan 0.000 0.463 443 K N 1.011 121.403 120.400 -0.012 0.000 3.576 443 K HA -0.188 4.139 4.320 0.012 0.000 0.266 443 K C 1.260 177.870 176.600 0.017 0.000 0.969 443 K CA 1.145 57.431 56.287 -0.002 0.000 1.137 443 K CB -0.910 31.589 32.500 -0.002 0.000 1.294 443 K HN 0.647 nan 8.250 nan 0.000 0.536 444 E N 1.071 121.289 120.200 0.030 0.000 2.208 444 E HA 0.054 4.411 4.350 0.012 0.000 0.193 444 E C 1.543 178.155 176.600 0.021 0.000 0.988 444 E CA 0.804 57.229 56.400 0.041 0.000 0.828 444 E CB 0.031 29.758 29.700 0.045 0.000 0.763 444 E HN 0.412 nan 8.360 nan 0.000 0.478 445 L N -0.361 120.854 121.223 -0.013 0.000 2.043 445 L HA -0.206 4.141 4.340 0.012 0.000 0.212 445 L C 2.326 179.185 176.870 -0.019 0.000 1.075 445 L CA 1.590 56.412 54.840 -0.031 0.000 0.752 445 L CB -0.788 41.231 42.059 -0.066 0.000 0.891 445 L HN 0.249 nan 8.230 nan 0.000 0.432 446 G N -0.361 108.430 108.800 -0.016 0.000 2.446 446 G HA2 -0.267 3.700 3.960 0.012 0.000 0.217 446 G HA3 -0.267 3.700 3.960 0.012 0.000 0.217 446 G C 1.718 176.684 174.900 0.110 0.000 1.168 446 G CA 0.807 45.933 45.100 0.043 0.000 0.771 446 G HN 0.289 nan 8.290 nan 0.000 0.551 447 K N -0.459 120.001 120.400 0.099 0.000 2.103 447 K HA 0.006 4.332 4.320 0.012 0.000 0.204 447 K C 2.722 179.443 176.600 0.201 0.000 1.052 447 K CA 1.339 57.711 56.287 0.141 0.000 0.945 447 K CB -0.113 32.465 32.500 0.131 0.000 0.722 447 K HN 0.191 nan 8.250 nan 0.000 0.443 448 T N 0.475 115.121 114.554 0.154 0.000 2.951 448 T HA -0.090 4.267 4.350 0.012 0.000 0.268 448 T C 1.740 176.553 174.700 0.187 0.000 1.073 448 T CA 1.403 63.613 62.100 0.185 0.000 1.134 448 T CB -0.119 68.792 68.868 0.072 0.000 0.884 448 T HN 0.324 nan 8.240 nan 0.000 0.479 449 S N 1.178 116.949 115.700 0.119 0.000 2.555 449 S HA 0.195 4.672 4.470 0.012 0.000 0.230 449 S C 2.031 176.638 174.600 0.012 0.000 0.978 449 S CA 0.469 58.718 58.200 0.082 0.000 0.934 449 S CB -0.273 62.950 63.200 0.039 0.000 0.766 449 S HN 0.453 nan 8.310 nan 0.000 0.533 450 A N 0.029 122.826 122.820 -0.038 0.000 2.208 450 A HA 0.486 4.813 4.320 0.012 0.000 0.209 450 A C 1.006 178.295 177.584 -0.492 0.000 1.161 450 A CA 0.157 52.002 52.037 -0.318 0.000 0.782 450 A CB -0.448 18.232 19.000 -0.533 0.000 0.816 450 A HN 0.585 nan 8.150 nan 0.000 0.477 451 F N -1.260 118.803 119.950 0.188 0.000 2.856 451 F HA 0.269 4.810 4.527 0.022 0.000 0.338 451 F C 0.223 176.074 175.800 0.085 0.000 1.100 451 F CA -0.288 57.858 58.000 0.243 0.000 1.150 451 F CB 0.938 40.025 39.000 0.145 0.000 1.101 451 F HN 0.041 nan 8.300 nan 0.000 0.548 452 V N -2.268 117.578 119.914 -0.113 0.000 3.007 452 V HA 0.974 5.101 4.120 0.012 0.000 0.311 452 V C 0.220 175.808 176.094 -0.843 0.000 1.120 452 V CA -1.088 60.844 62.300 -0.614 0.000 0.980 452 V CB 1.030 32.752 31.823 -0.170 0.000 1.033 452 V HN 0.048 nan 8.190 nan 0.000 0.429 453 G N 0.519 108.732 108.800 -0.977 0.000 2.606 453 G HA2 0.518 4.485 3.960 0.012 0.000 0.252 453 G HA3 0.518 4.485 3.960 0.012 0.000 0.252 453 G C 1.015 175.810 174.900 -0.176 0.000 1.206 453 G CA -0.109 44.780 45.100 -0.353 0.000 0.861 453 G HN 1.678 nan 8.290 nan 0.000 0.561 454 A N 0.885 123.448 122.820 -0.429 0.000 1.908 454 A HA 0.083 4.410 4.320 0.012 0.000 0.218 454 A C 2.701 180.175 177.584 -0.183 0.000 1.181 454 A CA 2.538 54.267 52.037 -0.514 0.000 0.627 454 A CB -0.761 17.693 19.000 -0.910 0.000 0.818 454 A HN 1.358 nan 8.150 nan 0.000 0.445 455 A N -0.554 122.179 122.820 -0.144 0.000 2.067 455 A HA 0.258 4.585 4.320 0.012 0.000 0.219 455 A C 2.303 179.868 177.584 -0.032 0.000 1.158 455 A CA 1.668 53.666 52.037 -0.064 0.000 0.661 455 A CB -0.679 18.300 19.000 -0.036 0.000 0.801 455 A HN 1.011 nan 8.150 nan 0.000 0.452 456 A N -0.969 121.824 122.820 -0.044 0.000 2.016 456 A HA 0.335 4.662 4.320 0.012 0.000 0.217 456 A C 1.027 178.612 177.584 0.001 0.000 1.162 456 A CA 0.430 52.453 52.037 -0.024 0.000 0.662 456 A CB -0.287 18.678 19.000 -0.058 0.000 0.812 456 A HN 0.369 nan 8.150 nan 0.000 0.450 457 L N 0.000 121.230 121.223 0.012 0.000 2.949 457 L HA 0.000 4.347 4.340 0.012 0.000 0.249 457 L CA 0.000 54.859 54.840 0.032 0.000 0.813 457 L CB 0.000 42.102 42.059 0.071 0.000 0.961 457 L HN 0.000 nan 8.230 nan 0.000 0.502