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 1e4d_1_C DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIGG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.603 174.600 0.005 0.000 1.055 21 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 21 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 22 I N 2.137 122.709 120.570 0.003 0.000 2.607 22 I HA 0.691 4.862 4.170 0.003 0.000 0.290 22 I C -0.702 175.411 176.117 -0.008 0.000 1.129 22 I CA -0.251 61.053 61.300 0.007 0.000 1.042 22 I CB 2.236 40.245 38.000 0.016 0.000 1.242 22 I HN 1.071 nan 8.210 nan 0.000 0.421 23 T N 2.077 116.618 114.554 -0.021 0.000 2.888 23 T HA 0.472 4.823 4.350 0.003 0.000 0.284 23 T C -0.521 174.129 174.700 -0.082 0.000 1.017 23 T CA -0.670 61.400 62.100 -0.049 0.000 1.022 23 T CB 1.828 70.659 68.868 -0.062 0.000 1.013 23 T HN 0.678 nan 8.240 nan 0.000 0.465 24 E N 1.502 121.650 120.200 -0.087 0.000 2.197 24 E HA 0.264 4.615 4.350 0.003 0.000 0.281 24 E C -0.787 175.706 176.600 -0.177 0.000 0.995 24 E CA -0.700 55.636 56.400 -0.107 0.000 0.808 24 E CB 0.601 30.264 29.700 -0.062 0.000 1.093 24 E HN 0.617 nan 8.360 nan 0.000 0.394 25 N N 3.095 121.628 118.700 -0.278 0.000 2.746 25 N HA 0.042 4.784 4.740 0.003 0.000 0.250 25 N C 0.053 175.435 175.510 -0.213 0.000 1.146 25 N CA -0.192 52.633 53.050 -0.375 0.000 0.828 25 N CB 1.040 39.016 38.487 -0.851 0.000 1.158 25 N HN 0.521 nan 8.380 nan 0.000 0.519 26 T N -1.622 112.883 114.554 -0.081 0.000 3.163 26 T HA -0.092 4.260 4.350 0.003 0.000 0.260 26 T C 1.380 176.124 174.700 0.073 0.000 1.156 26 T CA 0.904 63.010 62.100 0.011 0.000 1.072 26 T CB -0.259 68.611 68.868 0.004 0.000 0.937 26 T HN 0.314 nan 8.240 nan 0.000 0.528 27 S N -1.041 114.694 115.700 0.058 0.000 2.631 27 S HA 0.085 4.557 4.470 0.003 0.000 0.217 27 S C 0.870 175.662 174.600 0.320 0.000 0.958 27 S CA -0.772 57.511 58.200 0.138 0.000 0.920 27 S CB -0.679 62.575 63.200 0.090 0.000 0.776 27 S HN 0.595 nan 8.310 nan 0.000 0.517 28 W N 2.206 123.600 121.300 0.156 0.000 3.256 28 W HA 0.425 5.086 4.660 0.002 0.000 0.269 28 W C 1.126 177.860 176.519 0.358 0.000 1.310 28 W CA -1.257 56.228 57.345 0.232 0.000 1.673 28 W CB -0.983 28.658 29.460 0.302 0.000 1.115 28 W HN 0.365 nan 8.180 nan 0.000 0.686 29 N N 0.886 119.869 118.700 0.471 0.000 2.459 29 N HA -0.115 4.626 4.740 0.003 0.000 0.181 29 N C 1.706 177.440 175.510 0.374 0.000 1.046 29 N CA 1.008 54.314 53.050 0.428 0.000 0.904 29 N CB -0.166 38.436 38.487 0.191 0.000 0.964 29 N HN 0.410 nan 8.380 nan 0.000 0.444 30 K N 0.482 121.042 120.400 0.267 0.000 2.288 30 K HA 0.029 4.350 4.320 0.003 0.000 0.201 30 K C 0.905 177.570 176.600 0.108 0.000 1.048 30 K CA 0.782 57.167 56.287 0.163 0.000 0.956 30 K CB 0.137 32.710 32.500 0.122 0.000 0.746 30 K HN -0.028 nan 8.250 nan 0.000 0.461 31 E N 0.716 120.963 120.200 0.078 0.000 2.216 31 E HA -0.043 4.309 4.350 0.003 0.000 0.192 31 E C 1.711 178.233 176.600 -0.130 0.000 0.988 31 E CA 0.814 57.155 56.400 -0.098 0.000 0.834 31 E CB -0.189 29.353 29.700 -0.264 0.000 0.772 31 E HN 0.365 nan 8.360 nan 0.000 0.479 32 F N 1.451 121.439 119.950 0.063 0.000 2.149 32 F HA -0.143 4.386 4.527 0.003 0.000 0.294 32 F C 2.776 178.604 175.800 0.046 0.000 1.095 32 F CA 1.245 59.288 58.000 0.071 0.000 1.276 32 F CB -0.582 38.471 39.000 0.089 0.000 1.023 32 F HN -0.010 nan 8.300 nan 0.000 0.480 33 S N 0.558 116.406 115.700 0.247 0.000 2.355 33 S HA -0.171 4.300 4.470 0.003 0.000 0.222 33 S C 2.257 176.907 174.600 0.083 0.000 1.031 33 S CA 0.834 59.118 58.200 0.141 0.000 0.993 33 S CB -1.101 62.171 63.200 0.119 0.000 0.859 33 S HN 0.243 nan 8.310 nan 0.000 0.453 34 A N 1.812 124.668 122.820 0.059 0.000 1.978 34 A HA -0.090 4.231 4.320 0.003 0.000 0.220 34 A C 2.099 179.687 177.584 0.006 0.000 1.170 34 A CA 1.597 53.646 52.037 0.020 0.000 0.636 34 A CB -0.454 18.544 19.000 -0.003 0.000 0.810 34 A HN 0.535 nan 8.150 nan 0.000 0.448 35 E N -1.565 118.640 120.200 0.007 0.000 2.474 35 E HA 0.354 4.705 4.350 0.003 0.000 0.195 35 E C 0.697 177.316 176.600 0.030 0.000 1.039 35 E CA 0.628 57.027 56.400 -0.002 0.000 0.881 35 E CB -0.031 29.648 29.700 -0.034 0.000 0.970 35 E HN 0.886 nan 8.360 nan 0.000 0.486 36 A N 0.449 123.303 122.820 0.057 0.000 2.914 36 A HA -0.164 4.158 4.320 0.003 0.000 0.280 36 A C 0.409 178.042 177.584 0.081 0.000 1.447 36 A CA 0.721 52.795 52.037 0.062 0.000 0.759 36 A CB -2.467 16.555 19.000 0.037 0.000 1.034 36 A HN 0.172 nan 8.150 nan 0.000 0.529 37 V N -2.769 117.225 119.914 0.134 0.000 2.914 37 V HA 0.813 4.935 4.120 0.003 0.000 0.314 37 V C -0.172 176.031 176.094 0.181 0.000 1.084 37 V CA -1.525 60.868 62.300 0.154 0.000 0.963 37 V CB 2.135 34.064 31.823 0.177 0.000 1.025 37 V HN 0.391 nan 8.190 nan 0.000 0.432 38 N N 2.002 120.756 118.700 0.090 0.000 2.426 38 N HA 0.772 5.514 4.740 0.003 0.000 0.257 38 N C 0.092 175.558 175.510 -0.073 0.000 1.002 38 N CA 0.431 53.478 53.050 -0.005 0.000 0.942 38 N CB 1.830 40.305 38.487 -0.020 0.000 1.112 38 N HN 1.272 nan 8.380 nan 0.000 0.499 39 G N -0.428 108.221 108.800 -0.252 0.000 2.548 39 G HA2 0.500 4.461 3.960 0.003 0.000 0.301 39 G HA3 0.500 4.461 3.960 0.003 0.000 0.301 39 G C -1.800 172.727 174.900 -0.621 0.000 1.349 39 G CA -0.347 44.531 45.100 -0.369 0.000 0.792 39 G HN 0.354 nan 8.290 nan 0.000 0.481 40 V N -0.396 119.252 119.914 -0.443 0.000 2.841 40 V HA 0.827 4.949 4.120 0.003 0.000 0.310 40 V C -1.909 174.296 176.094 0.184 0.000 1.090 40 V CA -0.946 61.241 62.300 -0.188 0.000 0.930 40 V CB 1.826 33.594 31.823 -0.091 0.000 1.014 40 V HN 0.927 nan 8.190 nan 0.000 0.425 41 F N 5.839 125.988 119.950 0.331 0.000 2.493 41 F HA 0.784 5.313 4.527 0.002 0.000 0.329 41 F C -0.700 175.363 175.800 0.437 0.000 1.126 41 F CA -0.735 57.553 58.000 0.481 0.000 0.937 41 F CB 1.983 41.325 39.000 0.570 0.000 1.146 41 F HN 0.328 nan 8.300 nan 0.000 0.442 42 V N 7.380 127.229 119.914 -0.108 0.000 2.384 42 V HA 0.511 4.633 4.120 0.003 0.000 0.287 42 V C -1.072 174.807 176.094 -0.358 0.000 1.020 42 V CA -0.712 61.532 62.300 -0.093 0.000 0.850 42 V CB 1.439 33.300 31.823 0.063 0.000 0.987 42 V HN 0.642 nan 8.190 nan 0.000 0.436 43 L N 6.203 127.342 121.223 -0.139 0.000 2.381 43 L HA 0.777 5.119 4.340 0.003 0.000 0.274 43 L C -0.830 176.161 176.870 0.202 0.000 0.988 43 L CA 0.173 55.000 54.840 -0.022 0.000 0.824 43 L CB 1.595 43.660 42.059 0.009 0.000 1.263 43 L HN 0.769 nan 8.230 nan 0.000 0.410 44 c N 4.102 122.851 118.600 0.248 0.000 2.364 44 c HA 0.505 5.076 4.570 0.003 0.000 0.324 44 c C -0.199 174.040 174.090 0.248 0.000 1.234 44 c CA -1.175 55.298 56.329 0.239 0.000 1.417 44 c CB 1.122 43.758 42.510 0.210 0.000 2.101 44 c HN 0.822 nan 8.230 nan 0.000 0.466 45 K N 2.467 122.972 120.400 0.176 0.000 2.227 45 K HA 0.459 4.780 4.320 0.003 0.000 0.280 45 K C 0.832 177.375 176.600 -0.095 0.000 1.041 45 K CA 0.308 56.567 56.287 -0.047 0.000 0.905 45 K CB 0.547 33.071 32.500 0.040 0.000 1.068 45 K HN 0.862 nan 8.250 nan 0.000 0.470 46 S N 1.311 116.873 115.700 -0.230 0.000 1.991 46 S HA -0.248 4.224 4.470 0.003 0.000 0.246 46 S C -0.113 174.534 174.600 0.077 0.000 0.933 46 S CA 1.723 59.852 58.200 -0.119 0.000 1.899 46 S CB -1.430 61.727 63.200 -0.071 0.000 1.228 46 S HN 1.002 nan 8.310 nan 0.000 0.496 47 S N -0.120 115.631 115.700 0.084 0.000 2.720 47 S HA 0.704 5.176 4.470 0.003 0.000 0.287 47 S C 0.474 175.076 174.600 0.004 0.000 1.168 47 S CA 0.432 58.656 58.200 0.040 0.000 0.832 47 S CB 1.623 64.810 63.200 -0.021 0.000 1.166 47 S HN 1.154 nan 8.310 nan 0.000 0.493 48 S N -0.123 115.513 115.700 -0.107 0.000 2.650 48 S HA 0.135 4.607 4.470 0.003 0.000 0.219 48 S C 0.780 175.359 174.600 -0.035 0.000 0.960 48 S CA -0.359 57.793 58.200 -0.081 0.000 0.925 48 S CB -0.436 62.674 63.200 -0.150 0.000 0.775 48 S HN 0.604 nan 8.310 nan 0.000 0.525 49 K N 1.272 121.657 120.400 -0.024 0.000 2.426 49 K HA 0.243 4.565 4.320 0.003 0.000 0.193 49 K C -0.016 176.589 176.600 0.008 0.000 1.028 49 K CA 0.123 56.403 56.287 -0.011 0.000 1.047 49 K CB 0.092 32.584 32.500 -0.014 0.000 0.821 49 K HN 0.306 nan 8.250 nan 0.000 0.513 50 S N 1.365 117.080 115.700 0.025 0.000 2.062 50 S HA 0.225 4.697 4.470 0.003 0.000 0.163 50 S C -0.538 174.107 174.600 0.074 0.000 1.612 50 S CA -0.712 57.514 58.200 0.044 0.000 1.251 50 S CB 0.139 63.366 63.200 0.046 0.000 1.174 50 S HN 0.149 nan 8.310 nan 0.000 0.428 51 c N 2.272 120.909 118.600 0.063 0.000 2.391 51 c HA 0.951 5.523 4.570 0.003 0.000 0.339 51 c C 0.816 174.949 174.090 0.072 0.000 1.205 51 c CA -0.605 55.776 56.329 0.087 0.000 1.937 51 c CB 0.499 43.050 42.510 0.069 0.000 2.341 51 c HN 0.760 nan 8.230 nan 0.000 0.516 52 A N 1.756 124.644 122.820 0.113 0.000 2.384 52 A HA 0.939 5.261 4.320 0.003 0.000 0.312 52 A C -0.459 177.203 177.584 0.131 0.000 1.113 52 A CA -0.332 51.722 52.037 0.028 0.000 0.779 52 A CB 1.754 20.693 19.000 -0.103 0.000 1.307 52 A HN 0.842 nan 8.150 nan 0.000 0.436 53 T N -0.637 113.930 114.554 0.022 0.000 2.853 53 T HA 0.330 4.682 4.350 0.003 0.000 0.311 53 T C 0.571 175.347 174.700 0.127 0.000 1.307 53 T CA -0.048 62.178 62.100 0.208 0.000 1.019 53 T CB 1.066 70.019 68.868 0.142 0.000 1.264 53 T HN 0.820 nan 8.240 nan 0.000 0.497 54 N N 1.720 120.633 118.700 0.356 0.000 2.354 54 N HA -0.001 4.740 4.740 0.003 0.000 0.179 54 N C -0.154 175.388 175.510 0.054 0.000 1.021 54 N CA 0.614 53.804 53.050 0.233 0.000 0.887 54 N CB 0.232 38.952 38.487 0.389 0.000 0.974 54 N HN 0.591 nan 8.380 nan 0.000 0.437 55 D N 0.016 120.434 120.400 0.029 0.000 2.386 55 D HA 0.240 4.881 4.640 0.003 0.000 0.247 55 D C 0.930 177.232 176.300 0.002 0.000 1.336 55 D CA -0.447 53.541 54.000 -0.019 0.000 0.976 55 D CB 1.215 41.967 40.800 -0.079 0.000 1.257 55 D HN -0.093 nan 8.370 nan 0.000 0.570 56 L N 2.283 123.505 121.223 -0.001 0.000 2.012 56 L HA -0.159 4.182 4.340 0.003 0.000 0.210 56 L C 2.451 179.325 176.870 0.008 0.000 1.073 56 L CA 1.703 56.546 54.840 0.005 0.000 0.748 56 L CB -0.254 41.803 42.059 -0.004 0.000 0.891 56 L HN 0.460 nan 8.230 nan 0.000 0.431 57 A N -0.091 122.728 122.820 -0.001 0.000 1.877 57 A HA -0.250 4.071 4.320 0.003 0.000 0.216 57 A C 2.397 179.986 177.584 0.008 0.000 1.186 57 A CA 1.808 53.845 52.037 -0.001 0.000 0.620 57 A CB -0.554 18.441 19.000 -0.008 0.000 0.822 57 A HN 0.343 nan 8.150 nan 0.000 0.443 58 R N -0.461 120.044 120.500 0.008 0.000 2.148 58 R HA -0.004 4.337 4.340 0.003 0.000 0.227 58 R C 2.187 178.528 176.300 0.068 0.000 1.103 58 R CA 1.160 57.282 56.100 0.037 0.000 0.983 58 R CB -0.364 29.934 30.300 -0.004 0.000 0.874 58 R HN 0.443 nan 8.270 nan 0.000 0.451 59 A N 0.233 123.086 122.820 0.054 0.000 1.940 59 A HA -0.168 4.154 4.320 0.003 0.000 0.219 59 A C 1.947 179.585 177.584 0.091 0.000 1.176 59 A CA 1.939 54.025 52.037 0.081 0.000 0.631 59 A CB -0.417 18.626 19.000 0.072 0.000 0.814 59 A HN 0.520 nan 8.150 nan 0.000 0.446 60 S N -1.379 114.357 115.700 0.059 0.000 2.557 60 S HA 0.256 4.728 4.470 0.003 0.000 0.223 60 S C 0.416 175.031 174.600 0.024 0.000 0.969 60 S CA -0.449 57.778 58.200 0.045 0.000 0.927 60 S CB -0.047 63.166 63.200 0.022 0.000 0.806 60 S HN 0.428 nan 8.310 nan 0.000 0.489 61 K N 1.850 122.263 120.400 0.023 0.000 2.249 61 K HA 0.277 4.599 4.320 0.003 0.000 0.280 61 K C -0.361 176.167 176.600 -0.120 0.000 1.033 61 K CA 0.002 56.238 56.287 -0.086 0.000 0.946 61 K CB 0.730 33.145 32.500 -0.141 0.000 1.005 61 K HN 0.423 nan 8.250 nan 0.000 0.469 62 E N 2.262 122.328 120.200 -0.224 0.000 2.175 62 E HA 0.227 4.579 4.350 0.003 0.000 0.278 62 E C -1.205 175.259 176.600 -0.227 0.000 0.969 62 E CA -0.459 55.891 56.400 -0.084 0.000 0.796 62 E CB 0.951 30.640 29.700 -0.020 0.000 1.104 62 E HN 0.331 nan 8.360 nan 0.000 0.395 63 Y N 0.943 121.395 120.300 0.253 0.000 2.536 63 Y HA 0.202 4.753 4.550 0.003 0.000 0.347 63 Y C -0.017 176.123 175.900 0.400 0.000 1.000 63 Y CA -1.302 56.965 58.100 0.278 0.000 1.051 63 Y CB 0.935 39.513 38.460 0.196 0.000 1.259 63 Y HN 0.292 nan 8.280 nan 0.000 0.468 64 L N 4.953 126.468 121.223 0.487 0.000 2.640 64 L HA -0.071 4.271 4.340 0.003 0.000 0.280 64 L C -1.311 175.926 176.870 0.613 0.000 1.229 64 L CA -0.430 54.666 54.840 0.426 0.000 0.919 64 L CB 0.276 42.526 42.059 0.317 0.000 1.168 64 L HN 0.562 nan 8.230 nan 0.000 0.496 65 P HA -0.068 nan 4.420 nan 0.000 0.222 65 P C 0.829 178.238 177.300 0.183 0.000 1.153 65 P CA 1.233 64.425 63.100 0.154 0.000 0.798 65 P CB 0.362 32.195 31.700 0.222 0.000 0.796 66 A N 0.298 123.324 122.820 0.342 0.000 5.584 66 A HA -0.275 4.046 4.320 0.003 0.000 0.303 66 A C 1.789 179.589 177.584 0.360 0.000 1.923 66 A CA 1.989 54.235 52.037 0.348 0.000 0.717 66 A CB -2.369 16.848 19.000 0.362 0.000 1.281 66 A HN 0.212 nan 8.150 nan 0.000 0.379 67 S N 0.387 116.252 115.700 0.275 0.000 2.607 67 S HA 0.084 4.556 4.470 0.003 0.000 0.224 67 S C 1.799 176.407 174.600 0.014 0.000 0.969 67 S CA 1.580 59.873 58.200 0.155 0.000 0.927 67 S CB -0.630 62.653 63.200 0.137 0.000 0.772 67 S HN 1.533 nan 8.310 nan 0.000 0.533 68 T N -0.402 114.159 114.554 0.011 0.000 2.962 68 T HA 0.015 4.367 4.350 0.003 0.000 0.270 68 T C 0.659 175.295 174.700 -0.107 0.000 1.088 68 T CA 0.192 62.239 62.100 -0.087 0.000 1.127 68 T CB -0.551 68.166 68.868 -0.252 0.000 0.883 68 T HN 0.227 nan 8.240 nan 0.000 0.493 72 P HA -0.126 nan 4.420 nan 0.000 0.217 72 P C 1.016 178.069 177.300 -0.412 0.000 1.150 72 P CA 1.831 64.723 63.100 -0.346 0.000 0.832 72 P CB -0.254 30.951 31.700 -0.824 0.000 0.787 73 N N -0.206 118.025 118.700 -0.782 0.000 2.166 73 N HA -0.125 4.616 4.740 0.003 0.000 0.186 73 N C 1.824 177.278 175.510 -0.093 0.000 1.019 73 N CA 0.978 53.757 53.050 -0.452 0.000 0.856 73 N CB -0.175 37.998 38.487 -0.522 0.000 0.993 73 N HN -0.020 nan 8.380 nan 0.000 0.426 74 A N 1.031 123.859 122.820 0.012 0.000 1.898 74 A HA -0.071 4.251 4.320 0.003 0.000 0.216 74 A C 2.063 179.654 177.584 0.011 0.000 1.181 74 A CA 0.845 52.951 52.037 0.115 0.000 0.620 74 A CB -0.515 18.584 19.000 0.166 0.000 0.819 74 A HN 0.295 nan 8.150 nan 0.000 0.442 75 I N -0.336 120.226 120.570 -0.015 0.000 2.179 75 I HA -0.254 3.918 4.170 0.003 0.000 0.242 75 I C 2.285 178.370 176.117 -0.053 0.000 1.088 75 I CA 1.298 62.596 61.300 -0.003 0.000 1.357 75 I CB -0.341 37.672 38.000 0.022 0.000 1.051 75 I HN 0.287 nan 8.210 nan 0.000 0.409 76 I N 0.746 121.250 120.570 -0.110 0.000 2.179 76 I HA -0.223 3.949 4.170 0.003 0.000 0.242 76 I C 2.722 178.678 176.117 -0.269 0.000 1.088 76 I CA 1.659 62.729 61.300 -0.383 0.000 1.357 76 I CB -0.967 36.822 38.000 -0.351 0.000 1.051 76 I HN 0.276 nan 8.210 nan 0.000 0.409 77 G N 1.141 109.863 108.800 -0.130 0.000 2.476 77 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 77 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 77 G C 1.707 176.573 174.900 -0.056 0.000 1.164 77 G CA 0.779 45.834 45.100 -0.074 0.000 0.768 77 G HN 0.272 nan 8.290 nan 0.000 0.560 78 L N -0.089 121.106 121.223 -0.046 0.000 2.027 78 L HA -0.034 4.308 4.340 0.003 0.000 0.206 78 L C 2.989 179.837 176.870 -0.036 0.000 1.074 78 L CA 1.066 55.889 54.840 -0.029 0.000 0.745 78 L CB -0.325 41.725 42.059 -0.015 0.000 0.898 78 L HN 0.103 nan 8.230 nan 0.000 0.433 79 E N -0.052 120.105 120.200 -0.072 0.000 2.085 79 E HA -0.205 4.147 4.350 0.003 0.000 0.194 79 E C 2.237 178.837 176.600 -0.000 0.000 0.994 79 E CA 2.039 58.418 56.400 -0.036 0.000 0.801 79 E CB -0.400 29.240 29.700 -0.101 0.000 0.743 79 E HN 0.579 nan 8.360 nan 0.000 0.453 80 T N -3.247 111.276 114.554 -0.052 0.000 3.085 80 T HA 0.153 4.504 4.350 0.003 0.000 0.263 80 T C 1.531 176.242 174.700 0.018 0.000 1.127 80 T CA 1.089 63.199 62.100 0.017 0.000 1.103 80 T CB 0.202 69.070 68.868 0.001 0.000 0.921 80 T HN 0.273 nan 8.240 nan 0.000 0.510 81 G N 0.081 108.881 108.800 0.001 0.000 2.175 81 G HA2 -0.299 3.663 3.960 0.003 0.000 0.244 81 G HA3 -0.299 3.663 3.960 0.003 0.000 0.244 81 G C 0.891 175.791 174.900 0.000 0.000 0.982 81 G CA 0.175 45.277 45.100 0.003 0.000 0.641 81 G HN 0.482 nan 8.290 nan 0.000 0.527 82 V N 0.900 120.815 119.914 0.001 0.000 2.295 82 V HA 0.049 4.170 4.120 0.003 0.000 0.246 82 V C 1.774 177.877 176.094 0.015 0.000 1.049 82 V CA 1.952 64.258 62.300 0.010 0.000 1.024 82 V CB -0.230 31.600 31.823 0.011 0.000 0.648 82 V HN 0.505 nan 8.190 nan 0.000 0.447 83 I N 0.768 121.347 120.570 0.015 0.000 2.352 83 I HA 0.117 4.288 4.170 0.003 0.000 0.290 83 I C 1.355 177.458 176.117 -0.024 0.000 1.036 83 I CA 0.184 61.494 61.300 0.016 0.000 1.336 83 I CB 1.020 39.058 38.000 0.063 0.000 1.407 83 I HN 0.094 nan 8.210 nan 0.000 0.497 84 K N 5.518 125.884 120.400 -0.058 0.000 2.031 84 K HA -0.098 4.224 4.320 0.003 0.000 0.205 84 K C 0.320 176.894 176.600 -0.044 0.000 1.049 84 K CA 1.421 57.679 56.287 -0.048 0.000 0.939 84 K CB 0.255 32.718 32.500 -0.060 0.000 0.717 84 K HN 0.903 nan 8.250 nan 0.000 0.438 85 N N -2.251 116.412 118.700 -0.063 0.000 3.449 85 N HA -0.090 4.651 4.740 0.003 0.000 0.312 85 N C 0.032 175.476 175.510 -0.110 0.000 1.557 85 N CA -0.372 52.634 53.050 -0.074 0.000 0.864 85 N CB 0.321 38.769 38.487 -0.065 0.000 1.799 85 N HN 0.035 nan 8.380 nan 0.000 0.554 86 E N -1.591 118.490 120.200 -0.199 0.000 2.204 86 E HA -0.165 4.187 4.350 0.003 0.000 0.194 86 E C 0.116 176.541 176.600 -0.291 0.000 0.989 86 E CA 1.151 57.387 56.400 -0.272 0.000 0.824 86 E CB -0.424 29.032 29.700 -0.407 0.000 0.756 86 E HN 0.525 nan 8.360 nan 0.000 0.477 87 H N 0.418 119.471 119.070 -0.028 0.000 2.529 87 H HA 0.173 4.731 4.556 0.003 0.000 0.277 87 H C 0.148 175.422 175.328 -0.091 0.000 1.004 87 H CA -0.124 55.900 56.048 -0.039 0.000 1.167 87 H CB 0.007 29.751 29.762 -0.030 0.000 1.445 87 H HN 0.277 nan 8.280 nan 0.000 0.554 88 Q N 1.509 121.259 119.800 -0.082 0.000 2.330 88 Q HA 0.154 4.495 4.340 0.003 0.000 0.279 88 Q C -0.617 175.165 176.000 -0.363 0.000 1.024 88 Q CA -0.106 55.546 55.803 -0.252 0.000 0.900 88 Q CB 0.775 29.267 28.738 -0.409 0.000 1.221 88 Q HN 0.010 nan 8.270 nan 0.000 0.396 89 V N 5.619 125.349 119.914 -0.307 0.000 2.370 89 V HA 0.226 4.348 4.120 0.003 0.000 0.279 89 V C -0.589 175.313 176.094 -0.320 0.000 1.029 89 V CA -0.440 61.730 62.300 -0.216 0.000 0.870 89 V CB 0.613 32.401 31.823 -0.058 0.000 0.984 89 V HN 0.610 nan 8.190 nan 0.000 0.451 90 F N 4.131 124.090 119.950 0.016 0.000 2.405 90 F HA 0.388 4.917 4.527 0.003 0.000 0.358 90 F C 0.895 176.734 175.800 0.064 0.000 1.151 90 F CA -0.461 57.547 58.000 0.013 0.000 1.161 90 F CB 0.233 39.217 39.000 -0.026 0.000 1.245 90 F HN 0.351 nan 8.300 nan 0.000 0.545 91 K N 2.329 122.836 120.400 0.179 0.000 2.270 91 K HA 0.086 4.407 4.320 0.003 0.000 0.276 91 K C -0.597 176.162 176.600 0.265 0.000 1.023 91 K CA -0.644 55.753 56.287 0.183 0.000 0.955 91 K CB 0.877 33.438 32.500 0.102 0.000 0.975 91 K HN 0.553 nan 8.250 nan 0.000 0.471 92 W N 4.464 125.814 121.300 0.084 0.000 2.287 92 W HA 0.043 4.705 4.660 0.003 0.000 0.313 92 W C 0.448 177.005 176.519 0.063 0.000 1.267 92 W CA -0.657 56.737 57.345 0.081 0.000 1.201 92 W CB 0.524 30.037 29.460 0.089 0.000 1.196 92 W HN 0.724 nan 8.180 nan 0.000 0.536 93 D N 2.335 122.563 120.400 -0.287 0.000 2.323 93 D HA 0.101 4.743 4.640 0.003 0.000 0.209 93 D C 1.656 177.556 176.300 -0.667 0.000 0.973 93 D CA 0.987 54.780 54.000 -0.345 0.000 0.874 93 D CB -0.164 40.541 40.800 -0.159 0.000 0.930 93 D HN 0.730 nan 8.370 nan 0.000 0.521 94 G N -0.170 107.726 108.800 -1.506 0.000 2.238 94 G HA2 -0.250 3.711 3.960 0.003 0.000 0.217 94 G HA3 -0.250 3.711 3.960 0.003 0.000 0.217 94 G C 0.187 174.638 174.900 -0.749 0.000 0.996 94 G CA -0.078 44.136 45.100 -1.476 0.000 0.632 94 G HN 0.410 nan 8.290 nan 0.000 0.503 95 K N 1.988 122.156 120.400 -0.388 0.000 2.295 95 K HA 0.402 4.724 4.320 0.003 0.000 0.270 95 K C -2.294 174.492 176.600 0.311 0.000 1.011 95 K CA -1.250 55.033 56.287 -0.006 0.000 0.953 95 K CB 0.864 33.380 32.500 0.026 0.000 0.956 95 K HN 0.113 nan 8.250 nan 0.000 0.477 96 P HA 0.122 nan 4.420 nan 0.000 0.271 96 P C -0.734 176.742 177.300 0.293 0.000 1.216 96 P CA 0.103 63.398 63.100 0.325 0.000 0.771 96 P CB 0.776 32.590 31.700 0.190 0.000 0.864 97 R N 1.279 121.944 120.500 0.275 0.000 2.856 97 R HA 0.604 4.946 4.340 0.003 0.000 0.258 97 R C 1.502 177.882 176.300 0.134 0.000 1.066 97 R CA -0.790 55.463 56.100 0.254 0.000 1.045 97 R CB 0.959 31.461 30.300 0.337 0.000 1.178 97 R HN 0.358 nan 8.270 nan 0.000 0.499 98 A N 1.045 123.958 122.820 0.155 0.000 1.908 98 A HA -0.095 4.227 4.320 0.003 0.000 0.218 98 A C 0.539 177.958 177.584 -0.275 0.000 1.181 98 A CA 1.543 53.565 52.037 -0.026 0.000 0.627 98 A CB -0.117 18.912 19.000 0.050 0.000 0.818 98 A HN 0.376 nan 8.150 nan 0.000 0.445 99 M N -1.530 117.728 119.600 -0.570 0.000 2.364 99 M HA 0.366 4.847 4.480 0.003 0.000 0.334 99 M C 0.756 176.789 176.300 -0.446 0.000 1.107 99 M CA -0.610 54.238 55.300 -0.752 0.000 0.988 99 M CB 1.717 33.289 32.600 -1.715 0.000 1.673 99 M HN 0.284 nan 8.290 nan 0.000 0.441 100 K N 1.576 121.789 120.400 -0.311 0.000 2.148 100 K HA -0.173 4.149 4.320 0.003 0.000 0.204 100 K C 1.448 177.908 176.600 -0.234 0.000 1.050 100 K CA 1.631 57.781 56.287 -0.228 0.000 0.942 100 K CB 0.219 32.625 32.500 -0.158 0.000 0.724 100 K HN 0.814 nan 8.250 nan 0.000 0.446 101 Q N -0.640 119.015 119.800 -0.242 0.000 2.297 101 Q HA -0.172 4.170 4.340 0.003 0.000 0.208 101 Q C 0.835 176.845 176.000 0.017 0.000 0.981 101 Q CA 1.120 56.844 55.803 -0.131 0.000 0.876 101 Q CB -0.200 28.465 28.738 -0.120 0.000 0.921 101 Q HN 0.370 nan 8.270 nan 0.000 0.446 102 W N 1.553 122.766 121.300 -0.146 0.000 3.139 102 W HA 0.226 4.887 4.660 0.003 0.000 0.260 102 W C 0.034 176.328 176.519 -0.376 0.000 1.312 102 W CA -0.354 56.894 57.345 -0.163 0.000 1.606 102 W CB -0.027 29.385 29.460 -0.081 0.000 1.118 102 W HN 0.210 nan 8.180 nan 0.000 0.675 103 E N 1.983 121.930 120.200 -0.421 0.000 1.979 103 E HA 0.192 4.543 4.350 0.003 0.000 0.285 103 E C 0.379 176.294 176.600 -1.142 0.000 1.188 103 E CA 0.038 55.660 56.400 -1.297 0.000 1.214 103 E CB -0.282 28.675 29.700 -1.237 0.000 1.210 103 E HN 0.178 nan 8.360 nan 0.000 0.477 104 R N -0.178 119.977 120.500 -0.575 0.000 2.753 104 R HA 0.232 4.574 4.340 0.003 0.000 0.272 104 R C -1.643 174.737 176.300 0.133 0.000 1.034 104 R CA -1.051 55.006 56.100 -0.072 0.000 0.869 104 R CB 0.467 30.735 30.300 -0.055 0.000 1.264 104 R HN -0.141 nan 8.270 nan 0.000 0.481 105 D N 1.248 121.766 120.400 0.197 0.000 2.399 105 D HA 0.369 5.010 4.640 0.003 0.000 0.241 105 D C -0.295 176.100 176.300 0.158 0.000 1.133 105 D CA 0.347 54.463 54.000 0.193 0.000 0.890 105 D CB 0.764 41.659 40.800 0.158 0.000 1.201 105 D HN 0.333 nan 8.370 nan 0.000 0.432 106 L N 0.951 122.293 121.223 0.198 0.000 2.431 106 L HA 0.322 4.663 4.340 0.003 0.000 0.266 106 L C 0.670 177.704 176.870 0.274 0.000 0.978 106 L CA -0.885 54.076 54.840 0.203 0.000 0.822 106 L CB 2.232 44.398 42.059 0.178 0.000 1.310 106 L HN 0.395 nan 8.230 nan 0.000 0.409 107 T N -1.343 113.338 114.554 0.210 0.000 2.754 107 T HA 0.186 4.538 4.350 0.003 0.000 0.286 107 T C 0.957 175.857 174.700 0.334 0.000 0.997 107 T CA -0.540 61.690 62.100 0.217 0.000 0.982 107 T CB 0.959 69.914 68.868 0.145 0.000 1.027 107 T HN 0.464 nan 8.240 nan 0.000 0.529 108 L N 0.481 121.909 121.223 0.342 0.000 1.989 108 L HA -0.002 4.340 4.340 0.003 0.000 0.211 108 L C 2.923 179.918 176.870 0.208 0.000 1.071 108 L CA 1.945 56.998 54.840 0.355 0.000 0.749 108 L CB -1.040 41.179 42.059 0.267 0.000 0.890 108 L HN 0.858 nan 8.230 nan 0.000 0.431 109 R N -0.702 119.890 120.500 0.153 0.000 2.094 109 R HA -0.175 4.167 4.340 0.003 0.000 0.239 109 R C 2.181 178.548 176.300 0.112 0.000 1.137 109 R CA 1.735 57.902 56.100 0.112 0.000 0.943 109 R CB -0.972 29.380 30.300 0.085 0.000 0.850 109 R HN 0.569 nan 8.270 nan 0.000 0.433 110 G N -0.140 108.733 108.800 0.122 0.000 2.446 110 G HA2 -0.303 3.659 3.960 0.003 0.000 0.217 110 G HA3 -0.303 3.659 3.960 0.003 0.000 0.217 110 G C 1.536 176.503 174.900 0.112 0.000 1.168 110 G CA 0.923 46.091 45.100 0.112 0.000 0.771 110 G HN 0.522 nan 8.290 nan 0.000 0.551 111 A N 0.664 123.555 122.820 0.117 0.000 1.902 111 A HA 0.034 4.356 4.320 0.003 0.000 0.217 111 A C 2.425 180.094 177.584 0.142 0.000 1.181 111 A CA 1.377 53.464 52.037 0.082 0.000 0.623 111 A CB -0.361 18.602 19.000 -0.060 0.000 0.818 111 A HN 0.391 nan 8.150 nan 0.000 0.443 112 I N -0.558 120.112 120.570 0.168 0.000 2.179 112 I HA -0.285 3.886 4.170 0.003 0.000 0.242 112 I C 2.738 178.869 176.117 0.023 0.000 1.088 112 I CA 1.379 62.700 61.300 0.035 0.000 1.357 112 I CB -0.357 37.663 38.000 0.034 0.000 1.051 112 I HN 0.380 nan 8.210 nan 0.000 0.409 113 Q N 0.146 119.984 119.800 0.062 0.000 2.172 113 Q HA -0.106 4.236 4.340 0.003 0.000 0.200 113 Q C 2.258 178.316 176.000 0.097 0.000 0.964 113 Q CA 1.733 57.578 55.803 0.071 0.000 0.855 113 Q CB -0.107 28.671 28.738 0.067 0.000 0.918 113 Q HN 0.615 nan 8.270 nan 0.000 0.444 114 V N -3.390 116.597 119.914 0.122 0.000 3.608 114 V HA 0.186 4.307 4.120 0.003 0.000 0.269 114 V C 0.810 177.070 176.094 0.277 0.000 1.245 114 V CA 0.515 62.934 62.300 0.198 0.000 1.138 114 V CB 0.326 32.294 31.823 0.241 0.000 0.841 114 V HN 0.206 nan 8.190 nan 0.000 0.451 115 S N 0.464 116.238 115.700 0.123 0.000 3.884 115 S HA -0.163 4.309 4.470 0.003 0.000 0.374 115 S C 0.510 174.989 174.600 -0.203 0.000 0.971 115 S CA 0.405 58.632 58.200 0.046 0.000 1.152 115 S CB -1.619 61.689 63.200 0.180 0.000 0.877 115 S HN 2.049 nan 8.310 nan 0.000 0.491 116 A N 1.703 124.261 122.820 -0.436 0.000 2.797 116 A HA 0.517 4.838 4.320 0.003 0.000 0.296 116 A C 1.441 178.572 177.584 -0.755 0.000 1.580 116 A CA 0.163 51.525 52.037 -1.126 0.000 1.277 116 A CB 0.033 18.685 19.000 -0.580 0.000 1.101 116 A HN 0.806 nan 8.150 nan 0.000 0.562 117 V N 4.049 123.352 119.914 -1.018 0.000 2.250 117 V HA -0.217 3.905 4.120 0.003 0.000 0.250 117 V C -0.011 175.984 176.094 -0.165 0.000 1.060 117 V CA 2.728 64.801 62.300 -0.378 0.000 1.030 117 V CB -1.426 30.218 31.823 -0.299 0.000 0.643 117 V HN 0.701 nan 8.190 nan 0.000 0.445 118 P HA -0.110 nan 4.420 nan 0.000 0.216 118 P C 1.918 179.181 177.300 -0.060 0.000 1.150 118 P CA 1.452 64.516 63.100 -0.060 0.000 0.837 118 P CB -0.162 31.550 31.700 0.019 0.000 0.786 119 V N -0.932 118.884 119.914 -0.163 0.000 2.287 119 V HA -0.224 3.897 4.120 0.003 0.000 0.248 119 V C 2.428 178.283 176.094 -0.399 0.000 1.053 119 V CA 1.889 63.991 62.300 -0.330 0.000 1.027 119 V CB -1.513 29.959 31.823 -0.585 0.000 0.646 119 V HN -0.058 nan 8.190 nan 0.000 0.447 120 F N -0.212 119.619 119.950 -0.198 0.000 2.367 120 F HA -0.047 4.482 4.527 0.003 0.000 0.298 120 F C 2.535 178.386 175.800 0.085 0.000 1.094 120 F CA 0.986 58.916 58.000 -0.117 0.000 1.409 120 F CB -0.313 38.597 39.000 -0.150 0.000 1.064 120 F HN 0.128 nan 8.300 nan 0.000 0.528 121 Q N -0.305 119.670 119.800 0.291 0.000 2.079 121 Q HA -0.262 4.080 4.340 0.003 0.000 0.200 121 Q C 2.142 178.238 176.000 0.159 0.000 0.974 121 Q CA 1.570 57.542 55.803 0.282 0.000 0.840 121 Q CB -0.265 28.555 28.738 0.136 0.000 0.898 121 Q HN 0.293 nan 8.270 nan 0.000 0.430 122 Q N 1.113 120.954 119.800 0.068 0.000 2.084 122 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 122 Q C 1.754 177.776 176.000 0.036 0.000 0.978 122 Q CA 1.453 57.283 55.803 0.047 0.000 0.844 122 Q CB -0.253 28.502 28.738 0.028 0.000 0.898 122 Q HN 0.397 nan 8.270 nan 0.000 0.426 123 I N 0.281 120.833 120.570 -0.031 0.000 2.118 123 I HA -0.352 3.820 4.170 0.003 0.000 0.241 123 I C 2.262 178.410 176.117 0.053 0.000 1.070 123 I CA 1.306 62.584 61.300 -0.036 0.000 1.327 123 I CB -0.617 37.270 38.000 -0.189 0.000 1.034 123 I HN 0.334 nan 8.210 nan 0.000 0.405 124 A N 0.691 123.587 122.820 0.126 0.000 1.908 124 A HA -0.233 4.089 4.320 0.003 0.000 0.218 124 A C 2.391 180.099 177.584 0.205 0.000 1.181 124 A CA 1.698 53.870 52.037 0.224 0.000 0.627 124 A CB -0.645 18.598 19.000 0.406 0.000 0.818 124 A HN 0.338 nan 8.150 nan 0.000 0.445 125 R N -0.462 120.139 120.500 0.169 0.000 2.091 125 R HA -0.153 4.189 4.340 0.003 0.000 0.238 125 R C 2.148 178.507 176.300 0.098 0.000 1.136 125 R CA 1.674 57.850 56.100 0.128 0.000 0.959 125 R CB -0.368 29.992 30.300 0.100 0.000 0.856 125 R HN 0.690 nan 8.270 nan 0.000 0.437 126 E N 0.138 120.386 120.200 0.080 0.000 2.106 126 E HA -0.135 4.216 4.350 0.003 0.000 0.192 126 E C 2.090 178.728 176.600 0.064 0.000 0.984 126 E CA 1.106 57.543 56.400 0.062 0.000 0.806 126 E CB 0.042 29.770 29.700 0.048 0.000 0.750 126 E HN 0.088 nan 8.360 nan 0.000 0.458 127 V N 0.436 120.394 119.914 0.073 0.000 2.255 127 V HA -0.157 3.965 4.120 0.003 0.000 0.247 127 V C 1.181 177.328 176.094 0.090 0.000 1.051 127 V CA 1.535 63.881 62.300 0.076 0.000 1.018 127 V CB -1.075 30.797 31.823 0.081 0.000 0.641 127 V HN 0.561 nan 8.190 nan 0.000 0.445 128 G N -0.896 107.968 108.800 0.107 0.000 2.690 128 G HA2 -0.203 3.758 3.960 0.003 0.000 0.686 128 G HA3 -0.203 3.758 3.960 0.003 0.000 0.686 128 G C 0.218 175.172 174.900 0.089 0.000 1.277 128 G CA 0.204 45.361 45.100 0.094 0.000 0.799 128 G HN 0.349 nan 8.290 nan 0.000 0.613 129 E N -0.403 119.836 120.200 0.066 0.000 2.058 129 E HA -0.111 4.241 4.350 0.003 0.000 0.194 129 E C 2.678 179.284 176.600 0.008 0.000 0.997 129 E CA 2.060 58.477 56.400 0.028 0.000 0.801 129 E CB -0.108 29.598 29.700 0.010 0.000 0.746 129 E HN 0.533 nan 8.360 nan 0.000 0.450 130 V N 1.101 121.023 119.914 0.014 0.000 2.255 130 V HA -0.308 3.813 4.120 0.003 0.000 0.247 130 V C 2.485 178.583 176.094 0.008 0.000 1.051 130 V CA 2.313 64.614 62.300 0.001 0.000 1.018 130 V CB -0.559 31.265 31.823 0.002 0.000 0.641 130 V HN 0.290 nan 8.190 nan 0.000 0.445 131 R N -0.978 119.551 120.500 0.048 0.000 2.096 131 R HA -0.171 4.171 4.340 0.003 0.000 0.235 131 R C 2.252 178.653 176.300 0.169 0.000 1.127 131 R CA 1.860 58.026 56.100 0.109 0.000 0.968 131 R CB -0.422 29.977 30.300 0.165 0.000 0.861 131 R HN 0.428 nan 8.270 nan 0.000 0.440 132 M N 0.844 120.513 119.600 0.115 0.000 2.117 132 M HA -0.179 4.303 4.480 0.003 0.000 0.262 132 M C 2.164 178.472 176.300 0.012 0.000 1.065 132 M CA 1.715 57.074 55.300 0.099 0.000 1.114 132 M CB -0.102 32.557 32.600 0.098 0.000 1.361 132 M HN -0.092 nan 8.290 nan 0.000 0.408 133 Q N 0.234 120.010 119.800 -0.040 0.000 2.084 133 Q HA -0.228 4.113 4.340 0.003 0.000 0.202 133 Q C 2.034 177.986 176.000 -0.080 0.000 0.978 133 Q CA 2.360 58.118 55.803 -0.074 0.000 0.844 133 Q CB -0.265 28.429 28.738 -0.073 0.000 0.898 133 Q HN 0.602 nan 8.270 nan 0.000 0.426 134 K N -1.209 119.132 120.400 -0.099 0.000 2.009 134 K HA -0.213 4.109 4.320 0.003 0.000 0.210 134 K C 1.833 178.254 176.600 -0.299 0.000 1.049 134 K CA 1.743 57.908 56.287 -0.203 0.000 0.929 134 K CB -0.358 31.972 32.500 -0.284 0.000 0.714 134 K HN 0.279 nan 8.250 nan 0.000 0.440 135 Y N 0.884 121.022 120.300 -0.270 0.000 2.293 135 Y HA -0.101 4.450 4.550 0.003 0.000 0.291 135 Y C 1.921 177.406 175.900 -0.693 0.000 1.137 135 Y CA 1.073 58.827 58.100 -0.576 0.000 1.202 135 Y CB -0.030 38.049 38.460 -0.634 0.000 0.990 135 Y HN 0.032 nan 8.280 nan 0.000 0.537 136 L N -0.102 121.007 121.223 -0.189 0.000 2.201 136 L HA -0.193 4.149 4.340 0.003 0.000 0.212 136 L C 2.431 179.316 176.870 0.026 0.000 1.105 136 L CA 1.274 56.096 54.840 -0.031 0.000 0.775 136 L CB -0.450 41.644 42.059 0.059 0.000 0.913 136 L HN 0.182 nan 8.230 nan 0.000 0.440 137 K N 1.114 121.489 120.400 -0.042 0.000 2.001 137 K HA -0.192 4.129 4.320 0.003 0.000 0.208 137 K C 2.101 178.707 176.600 0.009 0.000 1.048 137 K CA 1.411 57.689 56.287 -0.015 0.000 0.932 137 K CB 0.081 32.549 32.500 -0.053 0.000 0.715 137 K HN 0.140 nan 8.250 nan 0.000 0.437 138 K N -0.374 119.987 120.400 -0.064 0.000 2.103 138 K HA -0.131 4.191 4.320 0.003 0.000 0.207 138 K C 1.696 178.454 176.600 0.264 0.000 1.048 138 K CA 1.368 57.666 56.287 0.018 0.000 0.930 138 K CB -0.111 32.340 32.500 -0.081 0.000 0.716 138 K HN 0.153 nan 8.250 nan 0.000 0.444 139 F N 0.518 120.575 119.950 0.178 0.000 2.797 139 F HA 0.157 4.685 4.527 0.003 0.000 0.302 139 F C 0.925 176.872 175.800 0.245 0.000 1.130 139 F CA -0.474 57.687 58.000 0.269 0.000 1.387 139 F CB -0.573 38.661 39.000 0.389 0.000 1.107 139 F HN -0.179 nan 8.300 nan 0.000 0.577 140 S N 0.142 116.032 115.700 0.317 0.000 3.550 140 S HA -0.314 4.158 4.470 0.003 0.000 0.372 140 S C -0.170 174.554 174.600 0.206 0.000 0.966 140 S CA -0.019 58.303 58.200 0.204 0.000 1.229 140 S CB -2.074 61.215 63.200 0.148 0.000 0.917 140 S HN 0.441 nan 8.310 nan 0.000 0.496 141 Y N 2.140 122.513 120.300 0.122 0.000 2.650 141 Y HA 0.469 5.021 4.550 0.003 0.000 0.343 141 Y C 1.186 177.118 175.900 0.054 0.000 1.078 141 Y CA 0.983 59.118 58.100 0.059 0.000 1.356 141 Y CB -0.029 38.474 38.460 0.071 0.000 1.204 141 Y HN 0.764 nan 8.280 nan 0.000 0.508 142 G N 4.609 113.316 108.800 -0.155 0.000 2.582 142 G HA2 -0.474 3.487 3.960 0.003 0.000 0.288 142 G HA3 -0.474 3.487 3.960 0.003 0.000 0.288 142 G C 0.814 175.734 174.900 0.033 0.000 1.247 142 G CA 0.583 45.643 45.100 -0.067 0.000 0.972 142 G HN 0.884 nan 8.290 nan 0.000 0.557 143 N N 0.901 119.632 118.700 0.052 0.000 2.521 143 N HA 0.015 4.757 4.740 0.003 0.000 0.188 143 N C 1.187 176.728 175.510 0.051 0.000 1.146 143 N CA 1.492 54.569 53.050 0.044 0.000 0.893 143 N CB -0.137 38.371 38.487 0.035 0.000 0.975 143 N HN 1.040 nan 8.380 nan 0.000 0.451 144 Q N -1.165 118.690 119.800 0.091 0.000 2.480 144 Q HA -0.257 4.085 4.340 0.003 0.000 0.265 144 Q C -1.039 174.952 176.000 -0.015 0.000 1.072 144 Q CA 0.812 56.654 55.803 0.066 0.000 1.018 144 Q CB -2.447 26.319 28.738 0.047 0.000 1.433 144 Q HN 0.707 nan 8.270 nan 0.000 0.513 145 N N 0.858 119.552 118.700 -0.009 0.000 2.462 145 N HA 0.388 5.130 4.740 0.003 0.000 0.242 145 N C 0.666 176.104 175.510 -0.120 0.000 1.010 145 N CA -0.213 52.809 53.050 -0.047 0.000 0.939 145 N CB 0.514 39.000 38.487 -0.002 0.000 1.127 145 N HN 0.377 nan 8.380 nan 0.000 0.509 146 I N 1.050 121.457 120.570 -0.271 0.000 3.914 146 I HA 0.282 4.453 4.170 0.003 0.000 0.333 146 I C 0.337 176.320 176.117 -0.224 0.000 1.449 146 I CA -0.666 60.292 61.300 -0.571 0.000 1.135 146 I CB -0.064 37.228 38.000 -1.180 0.000 1.073 146 I HN 0.256 nan 8.210 nan 0.000 0.401 147 S N 0.731 116.381 115.700 -0.085 0.000 2.584 147 S HA 0.530 5.001 4.470 0.003 0.000 0.270 147 S C 1.220 175.838 174.600 0.031 0.000 1.346 147 S CA 0.436 58.622 58.200 -0.023 0.000 1.018 147 S CB 1.087 64.278 63.200 -0.015 0.000 0.899 147 S HN 1.009 nan 8.310 nan 0.000 0.542 148 G N -0.077 108.741 108.800 0.030 0.000 2.176 148 G HA2 0.350 4.312 3.960 0.003 0.000 0.232 148 G HA3 0.350 4.312 3.960 0.003 0.000 0.232 148 G C 0.707 175.632 174.900 0.041 0.000 0.986 148 G CA -0.124 44.995 45.100 0.033 0.000 0.643 148 G HN 2.472 nan 8.290 nan 0.000 0.522 149 G N -1.430 107.413 108.800 0.071 0.000 2.621 149 G HA2 0.363 4.324 3.960 0.003 0.000 0.355 149 G HA3 0.363 4.324 3.960 0.003 0.000 0.355 149 G C 0.213 175.214 174.900 0.169 0.000 1.509 149 G CA 0.061 45.206 45.100 0.075 0.000 1.000 149 G HN 1.186 nan 8.290 nan 0.000 0.646 150 I N 1.040 121.727 120.570 0.195 0.000 2.830 150 I HA 0.084 4.256 4.170 0.003 0.000 0.263 150 I C 1.770 178.118 176.117 0.384 0.000 1.230 150 I CA 1.691 63.207 61.300 0.360 0.000 1.480 150 I CB 0.177 38.327 38.000 0.250 0.000 1.095 150 I HN 0.557 nan 8.210 nan 0.000 0.455 151 D N -0.395 120.082 120.400 0.129 0.000 2.402 151 D HA 0.003 4.645 4.640 0.003 0.000 0.216 151 D C 0.967 176.961 176.300 -0.510 0.000 1.128 151 D CA 0.085 54.069 54.000 -0.027 0.000 0.833 151 D CB -0.182 40.639 40.800 0.035 0.000 0.971 151 D HN 0.432 nan 8.370 nan 0.000 0.503 152 K N 0.345 120.434 120.400 -0.518 0.000 2.553 152 K HA 0.076 4.398 4.320 0.003 0.000 0.205 152 K C 0.854 177.065 176.600 -0.647 0.000 1.168 152 K CA -0.372 55.477 56.287 -0.730 0.000 1.043 152 K CB -0.982 31.299 32.500 -0.364 0.000 0.967 152 K HN 0.140 nan 8.250 nan 0.000 0.585 153 F N 0.887 120.643 119.950 -0.325 0.000 2.293 153 F HA 0.061 4.589 4.527 0.003 0.000 0.300 153 F C 1.748 177.485 175.800 -0.105 0.000 1.086 153 F CA 0.185 58.106 58.000 -0.133 0.000 1.375 153 F CB -0.811 38.172 39.000 -0.028 0.000 1.045 153 F HN 0.165 nan 8.300 nan 0.000 0.516 154 W N 0.342 121.264 121.300 -0.629 0.000 3.077 154 W HA 0.376 5.038 4.660 0.003 0.000 0.266 154 W C 0.844 177.262 176.519 -0.170 0.000 1.300 154 W CA 0.028 57.128 57.345 -0.407 0.000 1.586 154 W CB -0.706 28.305 29.460 -0.748 0.000 1.103 154 W HN 0.023 nan 8.180 nan 0.000 0.652 155 L N 1.186 122.023 121.223 -0.643 0.000 2.316 155 L HA 0.190 4.532 4.340 0.003 0.000 0.207 155 L C 1.887 178.633 176.870 -0.206 0.000 1.070 155 L CA 1.327 55.910 54.840 -0.428 0.000 0.820 155 L CB -0.169 41.507 42.059 -0.637 0.000 0.992 155 L HN 0.166 nan 8.230 nan 0.000 0.466 156 E N -1.165 118.916 120.200 -0.198 0.000 2.767 156 E HA 0.201 4.553 4.350 0.003 0.000 0.192 156 E C 0.674 177.245 176.600 -0.047 0.000 0.938 156 E CA 0.082 56.425 56.400 -0.095 0.000 1.312 156 E CB 0.119 29.758 29.700 -0.103 0.000 1.072 156 E HN 0.133 nan 8.360 nan 0.000 0.511 157 G N 1.054 109.836 108.800 -0.031 0.000 2.714 157 G HA2 0.089 4.051 3.960 0.003 0.000 0.197 157 G HA3 0.089 4.051 3.960 0.003 0.000 0.197 157 G C 0.648 175.588 174.900 0.067 0.000 1.449 157 G CA -0.126 44.995 45.100 0.035 0.000 1.065 157 G HN -0.011 nan 8.290 nan 0.000 0.575 158 Q N -0.978 118.875 119.800 0.088 0.000 2.319 158 Q HA 0.175 4.516 4.340 0.003 0.000 0.202 158 Q C 0.453 176.512 176.000 0.097 0.000 0.896 158 Q CA -0.482 55.364 55.803 0.073 0.000 0.942 158 Q CB 0.250 29.014 28.738 0.044 0.000 1.083 158 Q HN 0.254 nan 8.270 nan 0.000 0.510 159 L N 2.584 123.899 121.223 0.152 0.000 2.455 159 L HA 0.105 4.447 4.340 0.003 0.000 0.272 159 L C -0.448 176.538 176.870 0.193 0.000 1.174 159 L CA 0.673 55.623 54.840 0.183 0.000 0.869 159 L CB 0.305 42.535 42.059 0.286 0.000 1.130 159 L HN -0.094 nan 8.230 nan 0.000 0.474 160 R N 6.356 126.958 120.500 0.170 0.000 2.673 160 R HA 0.619 4.961 4.340 0.003 0.000 0.281 160 R C -1.357 175.025 176.300 0.137 0.000 0.991 160 R CA -0.696 55.505 56.100 0.169 0.000 0.896 160 R CB 1.945 32.300 30.300 0.092 0.000 1.201 160 R HN 0.797 nan 8.270 nan 0.000 0.457 161 I N 0.529 121.209 120.570 0.182 0.000 2.752 161 I HA 0.302 4.474 4.170 0.003 0.000 0.295 161 I C -0.228 176.056 176.117 0.278 0.000 1.219 161 I CA -0.384 60.954 61.300 0.064 0.000 1.030 161 I CB 2.379 40.225 38.000 -0.256 0.000 1.259 161 I HN 0.811 nan 8.210 nan 0.000 0.423 162 S N 5.135 120.951 115.700 0.192 0.000 2.669 162 S HA 0.581 5.052 4.470 0.003 0.000 0.270 162 S C 1.083 175.910 174.600 0.377 0.000 1.225 162 S CA 0.063 58.443 58.200 0.300 0.000 0.991 162 S CB 1.753 65.040 63.200 0.146 0.000 0.987 162 S HN 0.842 nan 8.310 nan 0.000 0.552 163 A N 1.170 124.238 122.820 0.413 0.000 1.908 163 A HA -0.006 4.315 4.320 0.003 0.000 0.218 163 A C 2.172 179.886 177.584 0.216 0.000 1.181 163 A CA 1.770 54.042 52.037 0.391 0.000 0.627 163 A CB -1.459 17.717 19.000 0.292 0.000 0.818 163 A HN 0.816 nan 8.150 nan 0.000 0.445 164 V N 0.577 120.579 119.914 0.147 0.000 2.287 164 V HA -0.321 3.801 4.120 0.003 0.000 0.248 164 V C 2.358 178.485 176.094 0.055 0.000 1.053 164 V CA 2.375 64.725 62.300 0.083 0.000 1.027 164 V CB -1.072 30.787 31.823 0.059 0.000 0.646 164 V HN 0.791 nan 8.190 nan 0.000 0.447 165 N N -0.851 117.876 118.700 0.046 0.000 2.166 165 N HA -0.205 4.536 4.740 0.003 0.000 0.186 165 N C 1.983 177.484 175.510 -0.015 0.000 1.019 165 N CA 0.832 53.878 53.050 -0.007 0.000 0.856 165 N CB 0.024 38.477 38.487 -0.057 0.000 0.993 165 N HN 0.483 nan 8.380 nan 0.000 0.426 166 Q N 0.246 120.047 119.800 0.001 0.000 2.096 166 Q HA -0.127 4.215 4.340 0.003 0.000 0.204 166 Q C 2.241 178.295 176.000 0.090 0.000 0.982 166 Q CA 1.146 56.963 55.803 0.023 0.000 0.850 166 Q CB -0.292 28.462 28.738 0.026 0.000 0.901 166 Q HN 0.339 nan 8.270 nan 0.000 0.422 167 V N 1.361 121.311 119.914 0.059 0.000 2.358 167 V HA -0.240 3.882 4.120 0.003 0.000 0.246 167 V C 2.101 178.118 176.094 -0.128 0.000 1.047 167 V CA 1.787 64.087 62.300 0.000 0.000 1.035 167 V CB -0.510 31.330 31.823 0.028 0.000 0.658 167 V HN 0.368 nan 8.190 nan 0.000 0.452 168 E N -0.418 119.734 120.200 -0.080 0.000 2.070 168 E HA -0.288 4.063 4.350 0.003 0.000 0.197 168 E C 2.032 178.571 176.600 -0.100 0.000 1.004 168 E CA 1.943 58.275 56.400 -0.113 0.000 0.805 168 E CB -0.320 29.357 29.700 -0.038 0.000 0.744 168 E HN 0.624 nan 8.360 nan 0.000 0.451 169 F N 1.409 121.277 119.950 -0.136 0.000 2.102 169 F HA -0.185 4.344 4.527 0.003 0.000 0.298 169 F C 1.916 177.627 175.800 -0.147 0.000 1.105 169 F CA 1.364 59.297 58.000 -0.111 0.000 1.239 169 F CB -0.160 38.816 39.000 -0.039 0.000 0.991 169 F HN -0.087 nan 8.300 nan 0.000 0.474 170 L N 0.193 121.307 121.223 -0.181 0.000 2.046 170 L HA -0.206 4.136 4.340 0.003 0.000 0.208 170 L C 2.556 179.145 176.870 -0.468 0.000 1.077 170 L CA 1.872 56.592 54.840 -0.199 0.000 0.747 170 L CB -0.938 41.232 42.059 0.184 0.000 0.896 170 L HN 0.291 nan 8.230 nan 0.000 0.432 171 E N 0.180 119.955 120.200 -0.708 0.000 2.058 171 E HA -0.225 4.127 4.350 0.003 0.000 0.194 171 E C 2.205 178.479 176.600 -0.544 0.000 0.997 171 E CA 1.681 57.455 56.400 -1.043 0.000 0.801 171 E CB 0.095 29.086 29.700 -1.183 0.000 0.746 171 E HN 0.379 nan 8.360 nan 0.000 0.450 172 S N 0.821 116.255 115.700 -0.443 0.000 2.365 172 S HA -0.208 4.264 4.470 0.003 0.000 0.225 172 S C 1.874 176.238 174.600 -0.393 0.000 1.039 172 S CA 1.313 59.300 58.200 -0.356 0.000 1.033 172 S CB -0.434 62.579 63.200 -0.312 0.000 0.887 172 S HN 0.310 nan 8.310 nan 0.000 0.447 173 L N 0.719 121.624 121.223 -0.531 0.000 2.017 173 L HA -0.087 4.254 4.340 0.003 0.000 0.208 173 L C 2.034 178.681 176.870 -0.372 0.000 1.073 173 L CA 1.780 56.347 54.840 -0.456 0.000 0.745 173 L CB -0.976 40.802 42.059 -0.470 0.000 0.894 173 L HN 0.360 nan 8.230 nan 0.000 0.432 174 Y N 0.044 119.941 120.300 -0.672 0.000 2.114 174 Y HA -0.262 4.289 4.550 0.002 0.000 0.282 174 Y C 2.049 177.711 175.900 -0.396 0.000 1.165 174 Y CA 2.211 59.873 58.100 -0.729 0.000 1.148 174 Y CB -0.297 37.644 38.460 -0.866 0.000 0.972 174 Y HN 0.214 nan 8.280 nan 0.000 0.504 175 L N 0.655 121.725 121.223 -0.255 0.000 2.599 175 L HA -0.046 4.295 4.340 0.003 0.000 0.230 175 L C 0.261 177.002 176.870 -0.215 0.000 1.141 175 L CA 0.597 55.301 54.840 -0.226 0.000 0.877 175 L CB -0.465 41.524 42.059 -0.117 0.000 1.009 175 L HN 0.346 nan 8.230 nan 0.000 0.447 176 N N 0.328 118.891 118.700 -0.229 0.000 2.776 176 N HA -0.201 4.541 4.740 0.003 0.000 0.249 176 N C 0.598 176.027 175.510 -0.135 0.000 1.111 176 N CA 0.840 53.785 53.050 -0.174 0.000 0.711 176 N CB -1.052 37.348 38.487 -0.145 0.000 1.065 176 N HN 0.469 nan 8.380 nan 0.000 0.556 177 K N 0.134 120.443 120.400 -0.151 0.000 2.374 177 K HA 0.234 4.556 4.320 0.003 0.000 0.196 177 K C 0.952 177.503 176.600 -0.081 0.000 1.023 177 K CA 0.022 56.245 56.287 -0.106 0.000 1.103 177 K CB 0.492 32.925 32.500 -0.110 0.000 0.848 177 K HN 0.200 nan 8.250 nan 0.000 0.528 178 L N 1.242 122.390 121.223 -0.126 0.000 2.476 178 L HA 0.012 4.354 4.340 0.003 0.000 0.264 178 L C 0.476 177.397 176.870 0.085 0.000 1.224 178 L CA -0.022 54.779 54.840 -0.065 0.000 0.821 178 L CB 0.635 42.528 42.059 -0.278 0.000 1.101 178 L HN -0.048 nan 8.230 nan 0.000 0.488 179 S N 1.822 117.681 115.700 0.266 0.000 3.900 179 S HA 0.488 4.959 4.470 0.003 0.000 0.248 179 S C 0.031 174.834 174.600 0.338 0.000 1.310 179 S CA -0.322 58.033 58.200 0.259 0.000 0.915 179 S CB -0.468 62.867 63.200 0.226 0.000 1.588 179 S HN 0.625 nan 8.310 nan 0.000 0.472 180 A N 1.756 124.700 122.820 0.207 0.000 2.601 180 A HA 0.744 5.066 4.320 0.003 0.000 0.291 180 A C 0.017 177.648 177.584 0.078 0.000 1.075 180 A CA -0.943 51.200 52.037 0.176 0.000 0.671 180 A CB 0.466 19.566 19.000 0.167 0.000 1.277 180 A HN 0.587 nan 8.150 nan 0.000 0.417 181 S N 0.291 116.026 115.700 0.058 0.000 2.573 181 S HA 0.197 4.668 4.470 0.003 0.000 0.277 181 S C 0.985 175.583 174.600 -0.002 0.000 1.346 181 S CA 0.595 58.809 58.200 0.024 0.000 1.034 181 S CB 0.884 64.095 63.200 0.019 0.000 0.879 181 S HN 0.986 nan 8.310 nan 0.000 0.528 182 K N 1.064 121.454 120.400 -0.017 0.000 2.097 182 K HA -0.193 4.128 4.320 0.003 0.000 0.206 182 K C 2.143 178.723 176.600 -0.035 0.000 1.049 182 K CA 1.685 57.949 56.287 -0.038 0.000 0.933 182 K CB -0.337 32.136 32.500 -0.044 0.000 0.717 182 K HN 0.861 nan 8.250 nan 0.000 0.442 183 E N 0.378 120.565 120.200 -0.023 0.000 2.049 183 E HA -0.268 4.084 4.350 0.003 0.000 0.198 183 E C 1.552 178.139 176.600 -0.022 0.000 1.007 183 E CA 1.685 58.072 56.400 -0.021 0.000 0.809 183 E CB -0.054 29.637 29.700 -0.016 0.000 0.749 183 E HN 0.353 nan 8.360 nan 0.000 0.450 184 N N 0.409 119.100 118.700 -0.015 0.000 2.188 184 N HA -0.146 4.596 4.740 0.003 0.000 0.184 184 N C 1.833 177.332 175.510 -0.020 0.000 1.018 184 N CA 1.180 54.222 53.050 -0.014 0.000 0.858 184 N CB -0.247 38.239 38.487 -0.003 0.000 0.989 184 N HN 0.355 nan 8.380 nan 0.000 0.426 185 Q N 0.318 120.097 119.800 -0.034 0.000 2.124 185 Q HA 0.009 4.350 4.340 0.003 0.000 0.202 185 Q C 2.115 178.097 176.000 -0.030 0.000 0.977 185 Q CA 0.804 56.573 55.803 -0.056 0.000 0.850 185 Q CB -0.096 28.583 28.738 -0.099 0.000 0.901 185 Q HN 0.349 nan 8.270 nan 0.000 0.429 186 L N 0.138 121.345 121.223 -0.027 0.000 2.093 186 L HA -0.179 4.163 4.340 0.003 0.000 0.208 186 L C 2.258 179.139 176.870 0.019 0.000 1.085 186 L CA 0.867 55.704 54.840 -0.005 0.000 0.755 186 L CB -0.328 41.721 42.059 -0.017 0.000 0.904 186 L HN 0.248 nan 8.230 nan 0.000 0.435 187 I N -0.870 119.701 120.570 0.001 0.000 2.179 187 I HA -0.276 3.895 4.170 0.003 0.000 0.242 187 I C 2.426 178.560 176.117 0.028 0.000 1.088 187 I CA 1.173 62.472 61.300 -0.001 0.000 1.357 187 I CB -0.270 37.715 38.000 -0.024 0.000 1.051 187 I HN 0.004 nan 8.210 nan 0.000 0.409 188 V N 0.713 120.646 119.914 0.031 0.000 2.343 188 V HA -0.283 3.838 4.120 0.003 0.000 0.247 188 V C 2.416 178.562 176.094 0.088 0.000 1.051 188 V CA 1.753 64.083 62.300 0.049 0.000 1.036 188 V CB -0.721 31.119 31.823 0.028 0.000 0.654 188 V HN 0.372 nan 8.190 nan 0.000 0.451 189 K N -0.124 120.348 120.400 0.120 0.000 2.032 189 K HA -0.269 4.053 4.320 0.003 0.000 0.209 189 K C 2.268 179.030 176.600 0.270 0.000 1.048 189 K CA 2.001 58.430 56.287 0.237 0.000 0.927 189 K CB -0.202 32.432 32.500 0.223 0.000 0.712 189 K HN 0.541 nan 8.250 nan 0.000 0.441 190 E N 0.344 120.641 120.200 0.161 0.000 2.150 190 E HA -0.157 4.195 4.350 0.003 0.000 0.193 190 E C 1.791 178.418 176.600 0.045 0.000 0.985 190 E CA 0.817 57.278 56.400 0.101 0.000 0.814 190 E CB 0.007 29.748 29.700 0.068 0.000 0.752 190 E HN 0.331 nan 8.360 nan 0.000 0.466 191 A N 0.583 123.437 122.820 0.056 0.000 2.070 191 A HA -0.100 4.222 4.320 0.003 0.000 0.220 191 A C 1.932 179.526 177.584 0.018 0.000 1.159 191 A CA 0.814 52.878 52.037 0.044 0.000 0.656 191 A CB -0.312 18.727 19.000 0.065 0.000 0.800 191 A HN 0.290 nan 8.150 nan 0.000 0.453 192 L N -0.034 121.194 121.223 0.010 0.000 2.592 192 L HA 0.093 4.435 4.340 0.003 0.000 0.227 192 L C 0.013 176.774 176.870 -0.183 0.000 1.127 192 L CA -0.427 54.383 54.840 -0.051 0.000 0.884 192 L CB 0.101 42.129 42.059 -0.051 0.000 1.065 192 L HN 0.025 nan 8.230 nan 0.000 0.457 193 V N 1.067 120.823 119.914 -0.263 0.000 2.493 193 V HA -0.053 4.068 4.120 0.003 0.000 0.292 193 V C 1.442 177.431 176.094 -0.174 0.000 1.016 193 V CA 1.183 63.242 62.300 -0.401 0.000 1.097 193 V CB 0.776 32.394 31.823 -0.343 0.000 0.947 193 V HN 0.497 nan 8.190 nan 0.000 0.479 194 T N 0.892 115.366 114.554 -0.134 0.000 2.958 194 T HA 0.336 4.688 4.350 0.003 0.000 0.256 194 T C 0.301 175.014 174.700 0.022 0.000 0.983 194 T CA -0.194 61.902 62.100 -0.008 0.000 0.924 194 T CB 0.417 69.338 68.868 0.089 0.000 1.136 194 T HN 0.596 nan 8.240 nan 0.000 0.506 195 E N 0.330 120.535 120.200 0.009 0.000 2.308 195 E HA 0.703 5.054 4.350 0.003 0.000 0.275 195 E C -1.678 174.953 176.600 0.052 0.000 0.890 195 E CA -0.989 55.449 56.400 0.062 0.000 0.754 195 E CB 2.437 32.225 29.700 0.146 0.000 1.207 195 E HN 0.382 nan 8.360 nan 0.000 0.426 196 A N 1.734 124.592 122.820 0.062 0.000 2.408 196 A HA 0.867 5.189 4.320 0.003 0.000 0.295 196 A C -1.264 176.370 177.584 0.084 0.000 1.040 196 A CA -0.285 51.790 52.037 0.063 0.000 0.707 196 A CB 1.439 20.453 19.000 0.024 0.000 1.235 196 A HN 0.589 nan 8.150 nan 0.000 0.418 197 A N 2.926 125.818 122.820 0.120 0.000 2.532 197 A HA 0.911 5.232 4.320 0.003 0.000 0.290 197 A C -2.356 175.289 177.584 0.102 0.000 1.143 197 A CA -1.479 50.617 52.037 0.099 0.000 0.728 197 A CB 0.421 19.482 19.000 0.101 0.000 1.317 197 A HN 0.413 nan 8.150 nan 0.000 0.414 198 P HA -0.091 nan 4.420 nan 0.000 0.215 198 P C 0.345 177.698 177.300 0.088 0.000 1.153 198 P CA 1.539 64.681 63.100 0.070 0.000 0.853 198 P CB 0.289 32.021 31.700 0.053 0.000 0.788 199 E N -3.085 117.185 120.200 0.116 0.000 2.869 199 E HA 0.203 4.555 4.350 0.003 0.000 0.207 199 E C -0.871 175.859 176.600 0.217 0.000 0.986 199 E CA -0.254 56.226 56.400 0.134 0.000 1.131 199 E CB 0.228 29.996 29.700 0.113 0.000 1.098 199 E HN 0.203 nan 8.360 nan 0.000 0.459 200 Y N 0.711 121.045 120.300 0.056 0.000 2.313 200 Y HA 0.382 4.934 4.550 0.002 0.000 0.320 200 Y C -2.023 173.913 175.900 0.061 0.000 1.171 200 Y CA -1.136 57.001 58.100 0.062 0.000 1.093 200 Y CB 1.221 39.706 38.460 0.042 0.000 1.224 200 Y HN 0.039 nan 8.280 nan 0.000 0.421 201 L N 6.668 127.828 121.223 -0.105 0.000 2.438 201 L HA 0.831 5.172 4.340 0.003 0.000 0.270 201 L C -1.880 174.930 176.870 -0.100 0.000 0.972 201 L CA -0.695 54.132 54.840 -0.022 0.000 0.831 201 L CB 2.024 44.122 42.059 0.064 0.000 1.273 201 L HN 0.388 nan 8.230 nan 0.000 0.405 202 V N 4.095 123.950 119.914 -0.098 0.000 2.495 202 V HA 0.487 4.608 4.120 0.003 0.000 0.298 202 V C -0.957 174.962 176.094 -0.292 0.000 1.031 202 V CA -0.595 61.634 62.300 -0.118 0.000 0.871 202 V CB 1.616 33.454 31.823 0.026 0.000 0.988 202 V HN 0.735 nan 8.190 nan 0.000 0.432 203 H N 2.247 120.993 119.070 -0.540 0.000 2.481 203 H HA 0.784 5.341 4.556 0.003 0.000 0.333 203 H C 0.047 174.986 175.328 -0.650 0.000 1.066 203 H CA -0.064 55.539 56.048 -0.740 0.000 1.209 203 H CB 1.726 30.559 29.762 -1.549 0.000 1.445 203 H HN 0.840 nan 8.280 nan 0.000 0.488 204 S N 2.188 117.724 115.700 -0.272 0.000 2.588 204 S HA 0.706 5.177 4.470 0.003 0.000 0.269 204 S C -1.333 173.267 174.600 -0.000 0.000 1.157 204 S CA -1.140 56.939 58.200 -0.202 0.000 0.824 204 S CB 2.591 65.742 63.200 -0.081 0.000 1.126 204 S HN 0.440 nan 8.310 nan 0.000 0.464 205 K N 1.091 121.537 120.400 0.077 0.000 2.550 205 K HA 0.587 4.909 4.320 0.003 0.000 0.252 205 K C -0.615 176.225 176.600 0.400 0.000 0.943 205 K CA -0.071 56.328 56.287 0.186 0.000 0.806 205 K CB 1.844 34.374 32.500 0.050 0.000 1.289 205 K HN 1.000 nan 8.250 nan 0.000 0.435 206 T N -0.017 114.783 114.554 0.410 0.000 2.874 206 T HA 0.828 5.180 4.350 0.003 0.000 0.281 206 T C 0.403 175.311 174.700 0.347 0.000 0.994 206 T CA -0.508 61.849 62.100 0.428 0.000 1.015 206 T CB 1.543 70.556 68.868 0.242 0.000 1.028 206 T HN 0.617 nan 8.240 nan 0.000 0.523 207 G N -0.078 108.989 108.800 0.446 0.000 2.690 207 G HA2 0.603 4.565 3.960 0.003 0.000 0.293 207 G HA3 0.603 4.565 3.960 0.003 0.000 0.293 207 G C -2.130 173.122 174.900 0.587 0.000 1.399 207 G CA -0.809 44.569 45.100 0.463 0.000 0.890 207 G HN 0.738 nan 8.290 nan 0.000 0.485 208 F N 1.479 121.614 119.950 0.309 0.000 2.881 208 F HA 0.409 4.938 4.527 0.003 0.000 0.348 208 F C 0.964 176.885 175.800 0.200 0.000 1.240 208 F CA -0.864 57.275 58.000 0.231 0.000 1.130 208 F CB 1.491 40.590 39.000 0.166 0.000 1.417 208 F HN 0.580 nan 8.300 nan 0.000 0.585 209 S N 3.207 118.907 115.700 -0.001 0.000 2.387 209 S HA 0.566 5.038 4.470 0.003 0.000 0.226 209 S C 0.852 175.206 174.600 -0.409 0.000 1.026 209 S CA 0.658 58.793 58.200 -0.108 0.000 0.972 209 S CB -0.303 62.910 63.200 0.021 0.000 0.814 209 S HN 1.899 nan 8.310 nan 0.000 0.477 210 G N -0.297 107.990 108.800 -0.854 0.000 2.337 210 G HA2 0.303 4.264 3.960 0.003 0.000 0.310 210 G HA3 0.303 4.264 3.960 0.003 0.000 0.310 210 G C -1.247 173.361 174.900 -0.486 0.000 1.534 210 G CA -0.601 43.970 45.100 -0.882 0.000 0.982 210 G HN 0.444 nan 8.290 nan 0.000 0.672 211 V N 1.571 121.384 119.914 -0.168 0.000 2.485 211 V HA 0.474 4.596 4.120 0.003 0.000 0.287 211 V C 1.551 177.665 176.094 0.033 0.000 1.022 211 V CA 1.247 63.620 62.300 0.122 0.000 1.067 211 V CB 0.540 32.472 31.823 0.182 0.000 0.967 211 V HN 1.253 nan 8.190 nan 0.000 0.479 212 G N 4.362 113.194 108.800 0.053 0.000 2.543 212 G HA2 0.600 4.562 3.960 0.003 0.000 0.267 212 G HA3 0.600 4.562 3.960 0.003 0.000 0.267 212 G C 0.214 175.135 174.900 0.036 0.000 1.406 212 G CA 0.196 45.314 45.100 0.030 0.000 1.048 212 G HN 0.758 nan 8.290 nan 0.000 0.548 213 T N -3.087 111.484 114.554 0.029 0.000 2.884 213 T HA 0.347 4.698 4.350 0.003 0.000 0.277 213 T C 1.095 175.813 174.700 0.031 0.000 0.976 213 T CA 0.057 62.174 62.100 0.028 0.000 0.956 213 T CB 1.900 70.780 68.868 0.020 0.000 1.113 213 T HN 0.545 nan 8.240 nan 0.000 0.554 214 E N 0.058 120.274 120.200 0.027 0.000 2.106 214 E HA -0.149 4.203 4.350 0.003 0.000 0.192 214 E C 2.048 178.663 176.600 0.026 0.000 0.984 214 E CA 1.427 57.843 56.400 0.027 0.000 0.806 214 E CB -0.161 29.552 29.700 0.023 0.000 0.750 214 E HN 0.755 nan 8.360 nan 0.000 0.458 215 S N -0.511 115.203 115.700 0.023 0.000 2.446 215 S HA 0.004 4.475 4.470 0.003 0.000 0.225 215 S C 0.651 175.266 174.600 0.025 0.000 1.016 215 S CA 0.277 58.490 58.200 0.022 0.000 0.943 215 S CB -0.030 63.180 63.200 0.017 0.000 0.786 215 S HN 0.147 nan 8.310 nan 0.000 0.508 216 N N 2.528 121.244 118.700 0.027 0.000 2.813 216 N HA 0.356 5.098 4.740 0.003 0.000 0.282 216 N C -3.091 172.441 175.510 0.037 0.000 1.748 216 N CA -1.337 51.731 53.050 0.031 0.000 0.860 216 N CB 1.531 40.033 38.487 0.025 0.000 1.204 216 N HN 0.312 nan 8.380 nan 0.000 0.490 217 P HA 0.110 nan 4.420 nan 0.000 0.270 217 P C 0.584 177.916 177.300 0.053 0.000 1.223 217 P CA 0.039 63.168 63.100 0.049 0.000 0.785 217 P CB 0.788 32.515 31.700 0.046 0.000 0.923 218 G N 0.031 108.867 108.800 0.060 0.000 2.588 218 G HA2 0.460 4.422 3.960 0.003 0.000 0.281 218 G HA3 0.460 4.422 3.960 0.003 0.000 0.281 218 G C -0.932 174.006 174.900 0.063 0.000 1.236 218 G CA -0.513 44.620 45.100 0.054 0.000 0.969 218 G HN 0.514 nan 8.290 nan 0.000 0.504 219 V N -0.600 119.354 119.914 0.066 0.000 2.680 219 V HA 0.805 4.926 4.120 0.003 0.000 0.309 219 V C -0.090 176.086 176.094 0.136 0.000 1.052 219 V CA -0.313 61.967 62.300 -0.033 0.000 0.908 219 V CB 1.424 33.135 31.823 -0.186 0.000 1.001 219 V HN 1.260 nan 8.190 nan 0.000 0.431 220 A N 5.555 128.412 122.820 0.062 0.000 2.355 220 A HA 0.913 5.234 4.320 0.003 0.000 0.324 220 A C -1.653 176.028 177.584 0.163 0.000 1.117 220 A CA -0.611 51.578 52.037 0.254 0.000 0.785 220 A CB 1.134 20.271 19.000 0.228 0.000 1.254 220 A HN 0.915 nan 8.150 nan 0.000 0.453 221 W N -0.037 121.471 121.300 0.348 0.000 2.864 221 W HA 0.646 5.308 4.660 0.002 0.000 0.343 221 W C -1.120 175.732 176.519 0.554 0.000 1.109 221 W CA 0.011 57.611 57.345 0.426 0.000 1.192 221 W CB 1.810 31.472 29.460 0.337 0.000 1.426 221 W HN 0.705 nan 8.180 nan 0.000 0.529 222 W N 4.229 125.963 121.300 0.723 0.000 2.830 222 W HA 0.622 5.284 4.660 0.003 0.000 0.335 222 W C -1.463 175.426 176.519 0.618 0.000 1.043 222 W CA -1.573 56.102 57.345 0.550 0.000 1.239 222 W CB 1.102 30.803 29.460 0.402 0.000 1.378 222 W HN 0.292 nan 8.180 nan 0.000 0.456 223 V N 4.050 124.077 119.914 0.187 0.000 3.040 223 V HA 1.089 5.211 4.120 0.003 0.000 0.312 223 V C -0.065 175.540 176.094 -0.814 0.000 1.115 223 V CA -0.159 61.998 62.300 -0.239 0.000 0.998 223 V CB 1.260 33.071 31.823 -0.020 0.000 1.042 223 V HN 1.250 nan 8.190 nan 0.000 0.433 224 G N 1.393 109.472 108.800 -1.203 0.000 2.398 224 G HA2 0.451 4.412 3.960 0.003 0.000 0.251 224 G HA3 0.451 4.412 3.960 0.003 0.000 0.251 224 G C -1.816 172.715 174.900 -0.614 0.000 1.277 224 G CA 0.021 44.594 45.100 -0.879 0.000 0.927 224 G HN 2.276 nan 8.290 nan 0.000 0.477 225 W N -0.962 120.133 121.300 -0.341 0.000 3.213 225 W HA 0.761 5.423 4.660 0.003 0.000 0.318 225 W C -1.410 175.100 176.519 -0.015 0.000 1.248 225 W CA -1.421 55.814 57.345 -0.184 0.000 1.187 225 W CB 1.267 30.484 29.460 -0.405 0.000 1.403 225 W HN 0.575 nan 8.180 nan 0.000 0.556 226 V N 2.329 122.357 119.914 0.190 0.000 2.448 226 V HA 0.340 4.461 4.120 0.003 0.000 0.295 226 V C -0.491 175.609 176.094 0.009 0.000 1.025 226 V CA -0.956 61.354 62.300 0.016 0.000 0.859 226 V CB 1.386 33.178 31.823 -0.051 0.000 0.988 226 V HN 0.610 nan 8.190 nan 0.000 0.431 227 E N 4.262 124.445 120.200 -0.028 0.000 2.081 227 E HA 0.357 4.708 4.350 0.003 0.000 0.276 227 E C -0.490 176.037 176.600 -0.122 0.000 0.950 227 E CA -0.524 55.868 56.400 -0.013 0.000 0.776 227 E CB 1.561 31.334 29.700 0.121 0.000 1.094 227 E HN 0.379 nan 8.360 nan 0.000 0.402 228 K N 4.614 125.000 120.400 -0.023 0.000 2.394 228 K HA 0.138 4.460 4.320 0.003 0.000 0.260 228 K C -0.196 176.477 176.600 0.121 0.000 0.967 228 K CA 0.016 56.349 56.287 0.076 0.000 0.855 228 K CB 0.690 33.316 32.500 0.209 0.000 1.101 228 K HN 0.694 nan 8.250 nan 0.000 0.433 229 E N 0.394 120.668 120.200 0.123 0.000 3.289 229 E HA -0.338 4.014 4.350 0.003 0.000 0.386 229 E C 0.179 176.817 176.600 0.063 0.000 1.526 229 E CA 2.469 58.925 56.400 0.093 0.000 1.519 229 E CB -1.116 28.642 29.700 0.096 0.000 1.657 229 E HN 0.792 nan 8.360 nan 0.000 0.479 230 T N -1.060 113.522 114.554 0.046 0.000 3.176 230 T HA 0.371 4.722 4.350 0.003 0.000 0.263 230 T C -0.021 174.673 174.700 -0.011 0.000 1.021 230 T CA 0.190 62.304 62.100 0.024 0.000 0.905 230 T CB 0.451 69.332 68.868 0.021 0.000 1.057 230 T HN 0.204 nan 8.240 nan 0.000 0.558 231 E N 0.827 121.010 120.200 -0.028 0.000 2.227 231 E HA 0.646 4.998 4.350 0.003 0.000 0.268 231 E C -1.326 175.129 176.600 -0.242 0.000 0.990 231 E CA -1.042 55.267 56.400 -0.152 0.000 0.856 231 E CB 1.998 31.593 29.700 -0.174 0.000 1.159 231 E HN 0.106 nan 8.360 nan 0.000 0.401 232 V N 4.048 123.676 119.914 -0.476 0.000 2.709 232 V HA 0.543 4.665 4.120 0.003 0.000 0.308 232 V C -1.758 173.826 176.094 -0.849 0.000 1.062 232 V CA -0.520 61.425 62.300 -0.592 0.000 0.901 232 V CB 1.065 32.432 31.823 -0.760 0.000 1.003 232 V HN 0.660 nan 8.190 nan 0.000 0.425 233 Y N 5.716 125.755 120.300 -0.435 0.000 2.331 233 Y HA 0.630 5.182 4.550 0.002 0.000 0.334 233 Y C -0.394 175.300 175.900 -0.343 0.000 0.960 233 Y CA -0.659 57.280 58.100 -0.267 0.000 1.130 233 Y CB 1.744 40.185 38.460 -0.031 0.000 1.164 233 Y HN 0.564 nan 8.280 nan 0.000 0.458 234 F N 4.717 124.747 119.950 0.133 0.000 2.394 234 F HA 0.544 5.073 4.527 0.003 0.000 0.340 234 F C -0.218 175.687 175.800 0.176 0.000 1.105 234 F CA -1.030 57.027 58.000 0.095 0.000 1.124 234 F CB 0.704 39.670 39.000 -0.056 0.000 1.145 234 F HN 0.330 nan 8.300 nan 0.000 0.505 235 F N 0.594 120.665 119.950 0.201 0.000 2.599 235 F HA 0.946 5.474 4.527 0.002 0.000 0.311 235 F C -1.278 174.605 175.800 0.138 0.000 1.076 235 F CA -1.667 56.371 58.000 0.063 0.000 0.937 235 F CB 1.562 40.615 39.000 0.089 0.000 1.282 235 F HN 0.585 nan 8.300 nan 0.000 0.460 236 A N 2.844 125.859 122.820 0.326 0.000 2.465 236 A HA 0.690 5.011 4.320 0.003 0.000 0.292 236 A C -2.364 175.615 177.584 0.658 0.000 1.041 236 A CA -0.447 51.856 52.037 0.443 0.000 0.718 236 A CB 0.866 20.073 19.000 0.345 0.000 1.266 236 A HN 0.995 nan 8.150 nan 0.000 0.403 237 F N 3.345 123.702 119.950 0.679 0.000 2.532 237 F HA 0.742 5.271 4.527 0.003 0.000 0.321 237 F C -0.360 175.646 175.800 0.343 0.000 1.089 237 F CA -0.567 57.800 58.000 0.612 0.000 0.926 237 F CB 1.904 41.315 39.000 0.686 0.000 1.168 237 F HN 0.775 nan 8.300 nan 0.000 0.459 238 N N 5.049 123.408 118.700 -0.568 0.000 2.525 238 N HA 0.713 5.454 4.740 0.003 0.000 0.270 238 N C -1.602 173.334 175.510 -0.957 0.000 1.321 238 N CA -0.926 51.635 53.050 -0.814 0.000 0.797 238 N CB 1.994 39.639 38.487 -1.404 0.000 1.529 238 N HN 0.769 nan 8.380 nan 0.000 0.491 239 M N -1.735 117.513 119.600 -0.587 0.000 2.578 239 M HA 0.578 5.060 4.480 0.003 0.000 0.276 239 M C -1.993 174.165 176.300 -0.237 0.000 1.245 239 M CA -0.878 54.224 55.300 -0.329 0.000 0.871 239 M CB 2.152 34.750 32.600 -0.004 0.000 1.722 239 M HN 0.212 nan 8.290 nan 0.000 0.473 240 D N 2.702 123.015 120.400 -0.146 0.000 2.351 240 D HA 0.485 5.126 4.640 0.003 0.000 0.251 240 D C -0.948 175.366 176.300 0.024 0.000 1.137 240 D CA 0.215 54.179 54.000 -0.060 0.000 0.879 240 D CB 1.933 42.719 40.800 -0.023 0.000 1.181 240 D HN 0.704 nan 8.370 nan 0.000 0.448 241 I N 1.168 121.783 120.570 0.075 0.000 2.436 241 I HA 0.186 4.358 4.170 0.003 0.000 0.289 241 I C -0.617 175.575 176.117 0.126 0.000 1.010 241 I CA -0.533 60.842 61.300 0.125 0.000 1.098 241 I CB 1.375 39.509 38.000 0.223 0.000 1.266 241 I HN 0.176 nan 8.210 nan 0.000 0.434 242 D N 4.102 124.558 120.400 0.093 0.000 2.525 242 D HA 0.167 4.809 4.640 0.003 0.000 0.231 242 D C -0.447 175.895 176.300 0.070 0.000 1.216 242 D CA -0.093 53.953 54.000 0.076 0.000 0.813 242 D CB 0.135 40.967 40.800 0.052 0.000 1.108 242 D HN 0.334 nan 8.370 nan 0.000 0.524 243 N N 0.881 119.625 118.700 0.073 0.000 2.397 243 N HA 0.077 4.819 4.740 0.003 0.000 0.291 243 N C 0.282 175.822 175.510 0.051 0.000 1.065 243 N CA -0.260 52.821 53.050 0.052 0.000 0.884 243 N CB 2.452 40.956 38.487 0.028 0.000 1.551 243 N HN 0.001 nan 8.380 nan 0.000 0.487 244 E N 1.564 121.799 120.200 0.057 0.000 2.118 244 E HA -0.189 4.163 4.350 0.003 0.000 0.195 244 E C 1.033 177.614 176.600 -0.032 0.000 0.992 244 E CA 1.801 58.228 56.400 0.045 0.000 0.804 244 E CB 0.214 29.946 29.700 0.054 0.000 0.741 244 E HN 0.658 nan 8.360 nan 0.000 0.458 245 S N -0.268 115.414 115.700 -0.029 0.000 2.515 245 S HA -0.035 4.436 4.470 0.003 0.000 0.231 245 S C 1.439 175.996 174.600 -0.072 0.000 0.987 245 S CA 0.490 58.659 58.200 -0.053 0.000 0.936 245 S CB -0.005 63.173 63.200 -0.037 0.000 0.766 245 S HN 0.165 nan 8.310 nan 0.000 0.528 246 K N 0.282 120.644 120.400 -0.064 0.000 2.444 246 K HA 0.279 4.600 4.320 0.003 0.000 0.193 246 K C 1.414 177.945 176.600 -0.115 0.000 1.024 246 K CA -0.063 56.184 56.287 -0.068 0.000 1.077 246 K CB -0.114 32.373 32.500 -0.022 0.000 0.833 246 K HN 0.227 nan 8.250 nan 0.000 0.517 247 L N 2.244 123.354 121.223 -0.188 0.000 2.042 247 L HA -0.111 4.230 4.340 0.003 0.000 0.210 247 L C -1.228 175.491 176.870 -0.251 0.000 1.076 247 L CA 1.897 56.557 54.840 -0.300 0.000 0.749 247 L CB -0.742 41.034 42.059 -0.472 0.000 0.893 247 L HN 0.046 nan 8.230 nan 0.000 0.432 248 P HA -0.115 nan 4.420 nan 0.000 0.225 248 P C 1.970 179.104 177.300 -0.276 0.000 1.148 248 P CA 1.168 64.119 63.100 -0.248 0.000 0.779 248 P CB -0.112 31.463 31.700 -0.208 0.000 0.780 249 L N 0.142 121.230 121.223 -0.226 0.000 2.265 249 L HA -0.124 4.218 4.340 0.003 0.000 0.215 249 L C 2.819 179.453 176.870 -0.394 0.000 1.117 249 L CA 1.002 55.693 54.840 -0.249 0.000 0.782 249 L CB -0.912 41.074 42.059 -0.121 0.000 0.914 249 L HN 0.035 nan 8.230 nan 0.000 0.441 250 R N 1.245 121.544 120.500 -0.335 0.000 2.127 250 R HA -0.203 4.139 4.340 0.003 0.000 0.238 250 R C 1.642 177.521 176.300 -0.702 0.000 1.134 250 R CA 1.647 57.467 56.100 -0.467 0.000 0.975 250 R CB -0.241 30.017 30.300 -0.070 0.000 0.865 250 R HN 0.397 nan 8.270 nan 0.000 0.447 251 K N 0.510 120.497 120.400 -0.687 0.000 2.244 251 K HA 0.053 4.375 4.320 0.003 0.000 0.200 251 K C 2.319 178.574 176.600 -0.574 0.000 1.052 251 K CA 0.909 56.696 56.287 -0.834 0.000 0.980 251 K CB 0.273 32.129 32.500 -1.074 0.000 0.838 251 K HN 0.295 nan 8.250 nan 0.000 0.481 252 S N 1.466 116.874 115.700 -0.486 0.000 2.383 252 S HA -0.087 4.384 4.470 0.003 0.000 0.227 252 S C 2.077 176.414 174.600 -0.438 0.000 1.026 252 S CA 0.756 58.723 58.200 -0.388 0.000 0.981 252 S CB -0.498 62.521 63.200 -0.302 0.000 0.818 252 S HN 0.136 nan 8.310 nan 0.000 0.472 253 I N 2.542 122.781 120.570 -0.552 0.000 2.163 253 I HA -0.046 4.126 4.170 0.003 0.000 0.240 253 I C -0.750 174.927 176.117 -0.735 0.000 1.081 253 I CA 0.899 61.825 61.300 -0.625 0.000 1.353 253 I CB -1.256 36.342 38.000 -0.670 0.000 1.054 253 I HN 0.245 nan 8.210 nan 0.000 0.407 254 P HA -0.132 nan 4.420 nan 0.000 0.215 254 P C 1.661 178.542 177.300 -0.698 0.000 1.153 254 P CA 1.620 64.112 63.100 -1.012 0.000 0.853 254 P CB -0.188 31.149 31.700 -0.604 0.000 0.788 255 T N -0.044 114.256 114.554 -0.424 0.000 2.652 255 T HA -0.170 4.182 4.350 0.003 0.000 0.267 255 T C 1.702 176.208 174.700 -0.323 0.000 1.039 255 T CA 1.524 63.446 62.100 -0.296 0.000 1.153 255 T CB -0.561 68.173 68.868 -0.223 0.000 0.863 255 T HN 0.243 nan 8.240 nan 0.000 0.428 256 K N 0.405 120.594 120.400 -0.352 0.000 2.057 256 K HA 0.029 4.351 4.320 0.003 0.000 0.207 256 K C 2.284 178.682 176.600 -0.336 0.000 1.049 256 K CA 1.098 57.206 56.287 -0.298 0.000 0.931 256 K CB -0.341 31.994 32.500 -0.274 0.000 0.714 256 K HN 0.336 nan 8.250 nan 0.000 0.440 257 I N 1.004 121.275 120.570 -0.498 0.000 2.163 257 I HA -0.321 3.851 4.170 0.003 0.000 0.243 257 I C 2.480 178.320 176.117 -0.462 0.000 1.085 257 I CA 1.431 62.366 61.300 -0.609 0.000 1.347 257 I CB -0.235 37.176 38.000 -0.981 0.000 1.044 257 I HN 0.193 nan 8.210 nan 0.000 0.408 258 M N -0.141 119.207 119.600 -0.420 0.000 2.159 258 M HA -0.236 4.246 4.480 0.003 0.000 0.263 258 M C 2.274 178.456 176.300 -0.198 0.000 1.063 258 M CA 1.686 56.827 55.300 -0.265 0.000 1.110 258 M CB -0.464 31.990 32.600 -0.244 0.000 1.374 258 M HN 0.224 nan 8.290 nan 0.000 0.411 259 E N 0.452 120.536 120.200 -0.193 0.000 2.077 259 E HA -0.185 4.166 4.350 0.003 0.000 0.193 259 E C 1.960 178.499 176.600 -0.102 0.000 0.989 259 E CA 1.776 58.094 56.400 -0.137 0.000 0.800 259 E CB 0.094 29.709 29.700 -0.142 0.000 0.746 259 E HN 0.507 nan 8.360 nan 0.000 0.452 260 S N 0.098 115.733 115.700 -0.109 0.000 2.447 260 S HA -0.089 4.383 4.470 0.003 0.000 0.233 260 S C 1.518 176.125 174.600 0.011 0.000 1.006 260 S CA 0.739 58.913 58.200 -0.043 0.000 0.957 260 S CB -0.054 63.128 63.200 -0.030 0.000 0.773 260 S HN 0.225 nan 8.310 nan 0.000 0.507 261 E N 0.897 121.092 120.200 -0.008 0.000 2.502 261 E HA 0.174 4.525 4.350 0.003 0.000 0.194 261 E C 1.415 178.020 176.600 0.009 0.000 1.062 261 E CA 0.573 57.000 56.400 0.045 0.000 0.867 261 E CB -0.104 29.625 29.700 0.047 0.000 0.888 261 E HN 0.754 nan 8.360 nan 0.000 0.510 262 G N 1.362 110.149 108.800 -0.022 0.000 2.157 262 G HA2 -0.298 3.664 3.960 0.003 0.000 0.248 262 G HA3 -0.298 3.664 3.960 0.003 0.000 0.248 262 G C 1.037 175.921 174.900 -0.026 0.000 0.979 262 G CA 0.434 45.527 45.100 -0.012 0.000 0.650 262 G HN 0.334 nan 8.290 nan 0.000 0.529 263 I N 0.517 121.032 120.570 -0.092 0.000 2.286 263 I HA 0.114 4.286 4.170 0.003 0.000 0.245 263 I C 1.665 177.816 176.117 0.056 0.000 1.104 263 I CA 0.707 61.947 61.300 -0.100 0.000 1.397 263 I CB -0.127 37.660 38.000 -0.355 0.000 1.072 263 I HN 0.192 nan 8.210 nan 0.000 0.417 264 I N 1.450 122.011 120.570 -0.016 0.000 2.556 264 I HA 0.122 4.293 4.170 0.003 0.000 0.284 264 I C 1.366 177.408 176.117 -0.125 0.000 1.114 264 I CA 0.283 61.527 61.300 -0.094 0.000 1.418 264 I CB -0.186 37.737 38.000 -0.129 0.000 1.394 264 I HN 0.359 nan 8.210 nan 0.000 0.552 265 G N 4.721 113.391 108.800 -0.216 0.000 2.578 265 G HA2 -0.162 3.799 3.960 0.003 0.000 0.313 265 G HA3 -0.162 3.799 3.960 0.003 0.000 0.313 265 G C 0.217 175.089 174.900 -0.047 0.000 1.324 265 G CA -0.090 44.929 45.100 -0.134 0.000 0.955 265 G HN 1.038 nan 8.290 nan 0.000 0.541 266 G N 0.000 108.777 108.800 -0.038 0.000 5.446 266 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 266 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 266 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925