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 2r6j_1_B DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA FPQILDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERKRM IRRAIEEANI PYTYVSANCF DATA SEQUENCE ASYFINYLLR PYDPKDEITV YGTGEAKFAM NYEQDIGLYT IKVATDPRAL DATA SEQUENCE NRVVIYRPST NIITQLELIS RWEKKIGKKF KKIHVPEEEI VALTKELPEP DATA SEQUENCE ENIPIAILHC LFIDGATMSY DFKENDVEAS TLYPELKFTT IDELLDIFVH DATA SEQUENCE DPPPPASAAF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 5 G C 0.000 174.893 174.900 -0.011 0.000 0.946 5 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 6 M N 1.678 121.268 119.600 -0.016 0.000 2.495 6 M HA 0.339 4.836 4.480 0.029 0.000 0.237 6 M C 0.323 176.628 176.300 0.008 0.000 1.131 6 M CA 0.333 55.632 55.300 -0.002 0.000 1.032 6 M CB -0.251 32.346 32.600 -0.004 0.000 1.513 6 M HN 0.031 nan 8.290 nan 0.000 0.488 7 K N 2.145 122.535 120.400 -0.017 0.000 2.491 7 K HA 0.080 4.418 4.320 0.029 0.000 0.279 7 K C 0.208 176.879 176.600 0.118 0.000 1.026 7 K CA 0.217 56.495 56.287 -0.014 0.000 1.070 7 K CB 0.200 32.605 32.500 -0.158 0.000 0.887 7 K HN 0.092 nan 8.250 nan 0.000 0.481 8 S N 2.896 118.729 115.700 0.222 0.000 2.568 8 S HA 0.019 4.506 4.470 0.029 0.000 0.282 8 S C 0.307 175.038 174.600 0.217 0.000 1.338 8 S CA -0.110 58.197 58.200 0.179 0.000 1.045 8 S CB 0.498 63.772 63.200 0.123 0.000 0.873 8 S HN 0.238 nan 8.310 nan 0.000 0.516 9 K N 2.237 122.718 120.400 0.134 0.000 2.234 9 K HA 0.419 4.757 4.320 0.029 0.000 0.282 9 K C -0.585 176.077 176.600 0.103 0.000 1.039 9 K CA -0.038 56.345 56.287 0.160 0.000 0.928 9 K CB 0.689 33.289 32.500 0.167 0.000 1.039 9 K HN 0.479 nan 8.250 nan 0.000 0.470 10 I N 4.003 124.642 120.570 0.116 0.000 2.404 10 I HA 0.228 4.415 4.170 0.029 0.000 0.293 10 I C -0.880 175.298 176.117 0.101 0.000 0.992 10 I CA -1.213 60.115 61.300 0.048 0.000 1.149 10 I CB 1.447 39.413 38.000 -0.057 0.000 1.315 10 I HN 0.335 nan 8.210 nan 0.000 0.446 11 L N 8.393 129.642 121.223 0.043 0.000 2.313 11 L HA 0.615 4.972 4.340 0.029 0.000 0.283 11 L C -0.938 175.911 176.870 -0.035 0.000 1.013 11 L CA -0.048 54.784 54.840 -0.014 0.000 0.816 11 L CB 1.061 43.052 42.059 -0.112 0.000 1.236 11 L HN 0.399 nan 8.230 nan 0.000 0.419 12 I N 5.456 125.971 120.570 -0.091 0.000 2.389 12 I HA 0.340 4.527 4.170 0.029 0.000 0.288 12 I C -0.917 175.138 176.117 -0.104 0.000 0.999 12 I CA -0.392 60.889 61.300 -0.032 0.000 1.129 12 I CB 1.314 39.296 38.000 -0.031 0.000 1.288 12 I HN 0.449 nan 8.210 nan 0.000 0.444 13 F N 3.170 123.209 119.950 0.150 0.000 2.404 13 F HA 0.502 5.046 4.527 0.028 0.000 0.339 13 F C 1.309 177.208 175.800 0.165 0.000 1.105 13 F CA -0.096 58.016 58.000 0.185 0.000 1.087 13 F CB 1.662 40.751 39.000 0.149 0.000 1.143 13 F HN 0.708 nan 8.300 nan 0.000 0.491 14 G N 1.814 110.814 108.800 0.334 0.000 2.160 14 G HA2 -0.263 3.714 3.960 0.029 0.000 0.251 14 G HA3 -0.263 3.714 3.960 0.029 0.000 0.251 14 G C 1.251 176.249 174.900 0.164 0.000 1.008 14 G CA 0.304 45.544 45.100 0.233 0.000 0.724 14 G HN 1.193 nan 8.290 nan 0.000 0.514 15 G N -0.030 108.855 108.800 0.141 0.000 2.479 15 G HA2 0.027 4.004 3.960 0.029 0.000 0.220 15 G HA3 0.027 4.004 3.960 0.029 0.000 0.220 15 G C 1.717 176.750 174.900 0.221 0.000 1.115 15 G CA 2.043 47.194 45.100 0.085 0.000 0.757 15 G HN 1.506 nan 8.290 nan 0.000 0.560 16 T N -1.560 113.145 114.554 0.251 0.000 3.129 16 T HA 0.390 4.757 4.350 0.029 0.000 0.251 16 T C 1.381 176.153 174.700 0.120 0.000 1.117 16 T CA 0.308 62.538 62.100 0.216 0.000 1.034 16 T CB 0.335 69.264 68.868 0.102 0.000 0.968 16 T HN 0.265 nan 8.240 nan 0.000 0.526 17 G N -0.128 108.747 108.800 0.125 0.000 2.684 17 G HA2 0.301 4.279 3.960 0.029 0.000 0.255 17 G HA3 0.301 4.279 3.960 0.029 0.000 0.255 17 G C 0.277 175.249 174.900 0.120 0.000 1.219 17 G CA -0.511 44.666 45.100 0.130 0.000 0.901 17 G HN 0.215 nan 8.290 nan 0.000 0.548 18 Y N 0.298 120.647 120.300 0.082 0.000 2.114 18 Y HA -0.168 4.399 4.550 0.027 0.000 0.282 18 Y C 2.385 178.345 175.900 0.100 0.000 1.165 18 Y CA 2.270 60.436 58.100 0.110 0.000 1.148 18 Y CB 0.011 38.589 38.460 0.196 0.000 0.972 18 Y HN 0.292 nan 8.280 nan 0.000 0.504 19 I N -0.319 120.313 120.570 0.103 0.000 3.081 19 I HA 0.166 4.353 4.170 0.029 0.000 0.274 19 I C 2.384 178.433 176.117 -0.113 0.000 1.178 19 I CA 1.198 62.442 61.300 -0.093 0.000 1.460 19 I CB -0.627 37.296 38.000 -0.129 0.000 1.137 19 I HN 0.213 nan 8.210 nan 0.000 0.443 20 G N 1.074 109.842 108.800 -0.054 0.000 2.442 20 G HA2 -0.375 3.602 3.960 0.029 0.000 0.219 20 G HA3 -0.375 3.602 3.960 0.029 0.000 0.219 20 G C 1.326 176.173 174.900 -0.087 0.000 1.141 20 G CA 1.196 46.261 45.100 -0.059 0.000 0.763 20 G HN 0.640 nan 8.290 nan 0.000 0.554 21 N N -0.595 118.049 118.700 -0.093 0.000 2.289 21 N HA -0.146 4.611 4.740 0.029 0.000 0.184 21 N C 1.790 177.140 175.510 -0.267 0.000 1.016 21 N CA 1.417 54.430 53.050 -0.062 0.000 0.872 21 N CB -0.503 37.952 38.487 -0.054 0.000 0.973 21 N HN 0.380 nan 8.380 nan 0.000 0.433 22 H N -0.477 118.510 119.070 -0.139 0.000 2.502 22 H HA 0.145 4.717 4.556 0.028 0.000 0.283 22 H C 1.632 176.861 175.328 -0.164 0.000 1.015 22 H CA 1.007 56.951 56.048 -0.174 0.000 1.298 22 H CB 0.051 29.660 29.762 -0.254 0.000 1.411 22 H HN 0.406 nan 8.280 nan 0.000 0.556 23 M N -0.248 119.300 119.600 -0.088 0.000 2.236 23 M HA -0.086 4.411 4.480 0.029 0.000 0.266 23 M C 2.427 178.638 176.300 -0.150 0.000 1.070 23 M CA 0.670 55.910 55.300 -0.100 0.000 1.137 23 M CB 0.131 32.666 32.600 -0.108 0.000 1.378 23 M HN -0.032 nan 8.290 nan 0.000 0.426 24 V N 0.806 120.568 119.914 -0.254 0.000 2.295 24 V HA -0.272 3.865 4.120 0.029 0.000 0.246 24 V C 2.171 178.073 176.094 -0.319 0.000 1.049 24 V CA 1.843 63.895 62.300 -0.414 0.000 1.024 24 V CB -0.688 30.564 31.823 -0.951 0.000 0.648 24 V HN 0.431 nan 8.190 nan 0.000 0.447 25 K N 0.302 120.555 120.400 -0.245 0.000 2.057 25 K HA -0.112 4.226 4.320 0.029 0.000 0.207 25 K C 2.239 178.788 176.600 -0.085 0.000 1.049 25 K CA 1.493 57.707 56.287 -0.121 0.000 0.931 25 K CB -0.673 31.798 32.500 -0.047 0.000 0.714 25 K HN 0.555 nan 8.250 nan 0.000 0.440 26 G N 0.336 109.090 108.800 -0.077 0.000 2.408 26 G HA2 -0.263 3.714 3.960 0.029 0.000 0.217 26 G HA3 -0.263 3.714 3.960 0.029 0.000 0.217 26 G C 1.533 176.405 174.900 -0.047 0.000 1.150 26 G CA 0.927 45.990 45.100 -0.062 0.000 0.776 26 G HN 0.289 nan 8.290 nan 0.000 0.542 27 S N -0.064 115.603 115.700 -0.055 0.000 2.368 27 S HA 0.002 4.489 4.470 0.029 0.000 0.225 27 S C 2.425 177.042 174.600 0.029 0.000 1.030 27 S CA 1.003 59.202 58.200 -0.002 0.000 0.999 27 S CB -0.252 62.910 63.200 -0.062 0.000 0.844 27 S HN 0.328 nan 8.310 nan 0.000 0.459 28 L N 1.137 122.332 121.223 -0.046 0.000 2.093 28 L HA -0.023 4.334 4.340 0.029 0.000 0.208 28 L C 2.646 179.489 176.870 -0.045 0.000 1.085 28 L CA 1.428 56.238 54.840 -0.050 0.000 0.755 28 L CB -0.443 41.569 42.059 -0.079 0.000 0.904 28 L HN 0.338 nan 8.230 nan 0.000 0.435 29 K N 0.878 121.250 120.400 -0.046 0.000 2.148 29 K HA -0.140 4.197 4.320 0.029 0.000 0.204 29 K C 1.910 178.472 176.600 -0.064 0.000 1.050 29 K CA 1.159 57.415 56.287 -0.053 0.000 0.942 29 K CB 0.002 32.470 32.500 -0.054 0.000 0.724 29 K HN 0.285 nan 8.250 nan 0.000 0.446 30 L N -0.104 121.090 121.223 -0.049 0.000 2.599 30 L HA 0.100 4.457 4.340 0.029 0.000 0.230 30 L C 1.052 177.816 176.870 -0.177 0.000 1.141 30 L CA 0.572 55.365 54.840 -0.078 0.000 0.877 30 L CB 0.119 42.192 42.059 0.023 0.000 1.009 30 L HN 0.613 nan 8.230 nan 0.000 0.447 31 G N -0.999 107.720 108.800 -0.135 0.000 2.141 31 G HA2 -0.228 3.750 3.960 0.029 0.000 0.242 31 G HA3 -0.228 3.750 3.960 0.029 0.000 0.242 31 G C 0.167 174.947 174.900 -0.200 0.000 0.982 31 G CA -0.439 44.560 45.100 -0.170 0.000 0.662 31 G HN 0.393 nan 8.290 nan 0.000 0.527 32 H N 0.810 119.848 119.070 -0.053 0.000 2.610 32 H HA 0.314 4.887 4.556 0.029 0.000 0.336 32 H C -2.276 173.027 175.328 -0.041 0.000 1.087 32 H CA -1.366 54.660 56.048 -0.036 0.000 1.405 32 H CB 1.221 30.965 29.762 -0.029 0.000 1.460 32 H HN 0.086 nan 8.280 nan 0.000 0.538 33 P HA 0.041 nan 4.420 nan 0.000 0.271 33 P C -0.565 176.756 177.300 0.034 0.000 1.220 33 P CA 0.255 63.369 63.100 0.023 0.000 0.768 33 P CB 0.591 32.336 31.700 0.075 0.000 0.848 34 T N 3.729 118.222 114.554 -0.102 0.000 2.809 34 T HA 0.408 4.775 4.350 0.029 0.000 0.284 34 T C -0.780 173.798 174.700 -0.203 0.000 0.992 34 T CA -0.259 61.791 62.100 -0.083 0.000 0.957 34 T CB 0.312 69.110 68.868 -0.116 0.000 0.942 34 T HN 0.128 nan 8.240 nan 0.000 0.439 35 Y N 1.416 121.671 120.300 -0.075 0.000 2.341 35 Y HA 0.563 5.131 4.550 0.029 0.000 0.337 35 Y C -0.000 175.838 175.900 -0.103 0.000 1.014 35 Y CA -1.011 57.047 58.100 -0.070 0.000 1.111 35 Y CB 1.426 39.850 38.460 -0.060 0.000 1.194 35 Y HN 0.307 nan 8.280 nan 0.000 0.462 36 V N 5.109 125.050 119.914 0.045 0.000 2.378 36 V HA 0.223 4.360 4.120 0.029 0.000 0.288 36 V C -0.740 175.390 176.094 0.060 0.000 1.016 36 V CA -0.977 61.330 62.300 0.011 0.000 0.840 36 V CB 0.978 32.807 31.823 0.009 0.000 0.994 36 V HN 0.542 nan 8.190 nan 0.000 0.431 37 F N 3.964 123.810 119.950 -0.172 0.000 2.410 37 F HA 0.668 5.213 4.527 0.029 0.000 0.348 37 F C 0.418 176.220 175.800 0.005 0.000 1.106 37 F CA 0.469 58.386 58.000 -0.138 0.000 1.163 37 F CB 1.484 40.249 39.000 -0.391 0.000 1.129 37 F HN 0.523 nan 8.300 nan 0.000 0.516 38 T N 5.908 120.244 114.554 -0.363 0.000 2.923 38 T HA 0.435 4.802 4.350 0.029 0.000 0.311 38 T C -0.582 173.950 174.700 -0.280 0.000 1.183 38 T CA -0.807 61.191 62.100 -0.171 0.000 1.020 38 T CB 0.907 69.737 68.868 -0.062 0.000 1.165 38 T HN 0.693 nan 8.240 nan 0.000 0.482 39 R N 3.431 123.864 120.500 -0.110 0.000 2.694 39 R HA 0.214 4.571 4.340 0.029 0.000 0.268 39 R C -1.657 174.591 176.300 -0.087 0.000 1.061 39 R CA -1.278 54.772 56.100 -0.084 0.000 1.133 39 R CB 0.341 30.643 30.300 0.004 0.000 1.020 39 R HN 0.443 nan 8.270 nan 0.000 0.475 40 P HA -0.126 nan 4.420 nan 0.000 0.220 40 P C 0.121 177.401 177.300 -0.033 0.000 1.148 40 P CA 1.143 64.210 63.100 -0.055 0.000 0.803 40 P CB 0.170 31.848 31.700 -0.037 0.000 0.782 41 N N -1.867 116.821 118.700 -0.019 0.000 2.235 41 N HA 0.028 4.785 4.740 0.029 0.000 0.209 41 N C 0.158 175.663 175.510 -0.009 0.000 1.122 41 N CA 0.033 53.077 53.050 -0.010 0.000 0.845 41 N CB -0.251 38.236 38.487 0.001 0.000 1.004 41 N HN -0.106 nan 8.380 nan 0.000 0.499 42 S N 0.971 116.662 115.700 -0.014 0.000 2.558 42 S HA 0.042 4.530 4.470 0.029 0.000 0.288 42 S C 1.290 175.879 174.600 -0.019 0.000 1.318 42 S CA -0.067 58.127 58.200 -0.010 0.000 1.056 42 S CB 0.515 63.707 63.200 -0.013 0.000 0.853 42 S HN 0.473 nan 8.310 nan 0.000 0.505 43 S N 3.351 119.041 115.700 -0.016 0.000 2.575 43 S HA 0.206 4.693 4.470 0.029 0.000 0.215 43 S C 0.598 175.173 174.600 -0.041 0.000 0.966 43 S CA -0.274 57.912 58.200 -0.024 0.000 0.911 43 S CB -0.023 63.168 63.200 -0.015 0.000 0.780 43 S HN 0.643 nan 8.310 nan 0.000 0.514 44 K N 2.992 123.362 120.400 -0.049 0.000 2.968 44 K HA 0.094 4.431 4.320 0.029 0.000 0.249 44 K C 1.507 178.036 176.600 -0.118 0.000 1.062 44 K CA 0.597 56.832 56.287 -0.087 0.000 1.215 44 K CB -0.832 31.618 32.500 -0.084 0.000 1.097 44 K HN 0.729 nan 8.250 nan 0.000 0.462 45 T N -2.162 112.337 114.554 -0.090 0.000 2.746 45 T HA -0.195 4.172 4.350 0.029 0.000 0.267 45 T C 2.068 176.699 174.700 -0.116 0.000 1.039 45 T CA 2.079 64.126 62.100 -0.090 0.000 1.142 45 T CB -0.445 68.385 68.868 -0.063 0.000 0.866 45 T HN 0.348 nan 8.240 nan 0.000 0.444 46 T N 0.244 114.725 114.554 -0.121 0.000 2.904 46 T HA 0.109 4.477 4.350 0.029 0.000 0.267 46 T C 1.867 176.444 174.700 -0.205 0.000 1.059 46 T CA 0.789 62.811 62.100 -0.130 0.000 1.137 46 T CB -0.585 68.221 68.868 -0.103 0.000 0.879 46 T HN 0.249 nan 8.240 nan 0.000 0.467 47 L N 0.723 121.777 121.223 -0.281 0.000 2.109 47 L HA 0.297 4.654 4.340 0.029 0.000 0.207 47 L C 2.261 178.686 176.870 -0.742 0.000 1.086 47 L CA 1.305 55.839 54.840 -0.510 0.000 0.760 47 L CB -0.756 40.989 42.059 -0.523 0.000 0.910 47 L HN 0.269 nan 8.230 nan 0.000 0.437 48 L N -0.750 120.198 121.223 -0.459 0.000 2.093 48 L HA -0.183 4.174 4.340 0.029 0.000 0.208 48 L C 2.150 178.931 176.870 -0.149 0.000 1.085 48 L CA 1.144 55.815 54.840 -0.282 0.000 0.755 48 L CB -0.737 41.251 42.059 -0.117 0.000 0.904 48 L HN 0.285 nan 8.230 nan 0.000 0.435 49 D N -0.276 120.037 120.400 -0.145 0.000 2.178 49 D HA -0.208 4.449 4.640 0.029 0.000 0.202 49 D C 1.991 178.250 176.300 -0.068 0.000 0.974 49 D CA 1.024 54.975 54.000 -0.082 0.000 0.841 49 D CB 0.105 40.859 40.800 -0.076 0.000 0.953 49 D HN 0.408 nan 8.370 nan 0.000 0.478 50 E N 0.056 120.178 120.200 -0.130 0.000 2.051 50 E HA -0.148 4.220 4.350 0.029 0.000 0.192 50 E C 2.131 178.771 176.600 0.067 0.000 0.991 50 E CA 0.646 57.001 56.400 -0.075 0.000 0.799 50 E CB -0.169 29.441 29.700 -0.151 0.000 0.748 50 E HN 0.296 nan 8.360 nan 0.000 0.449 51 F N 0.769 120.682 119.950 -0.062 0.000 2.126 51 F HA -0.252 4.293 4.527 0.029 0.000 0.299 51 F C 2.845 178.606 175.800 -0.065 0.000 1.096 51 F CA 1.003 58.963 58.000 -0.066 0.000 1.255 51 F CB -0.171 38.788 39.000 -0.068 0.000 0.997 51 F HN 0.196 nan 8.300 nan 0.000 0.479 52 Q N 0.664 120.549 119.800 0.141 0.000 2.084 52 Q HA -0.207 4.151 4.340 0.029 0.000 0.202 52 Q C 2.265 178.277 176.000 0.019 0.000 0.978 52 Q CA 2.171 58.002 55.803 0.047 0.000 0.844 52 Q CB -0.076 28.672 28.738 0.017 0.000 0.898 52 Q HN 0.387 nan 8.270 nan 0.000 0.426 53 S N -0.355 115.357 115.700 0.020 0.000 2.423 53 S HA -0.087 4.400 4.470 0.029 0.000 0.231 53 S C 1.699 176.303 174.600 0.006 0.000 1.014 53 S CA 0.747 58.950 58.200 0.004 0.000 0.965 53 S CB -0.264 62.934 63.200 -0.002 0.000 0.785 53 S HN 0.436 nan 8.310 nan 0.000 0.495 54 L N 0.720 121.958 121.223 0.025 0.000 2.554 54 L HA 0.313 4.670 4.340 0.029 0.000 0.226 54 L C 1.925 178.784 176.870 -0.018 0.000 1.137 54 L CA 0.495 55.342 54.840 0.011 0.000 0.863 54 L CB -0.368 41.712 42.059 0.035 0.000 0.985 54 L HN 0.645 nan 8.230 nan 0.000 0.451 55 G N -0.558 108.228 108.800 -0.023 0.000 2.192 55 G HA2 -0.182 3.796 3.960 0.029 0.000 0.193 55 G HA3 -0.182 3.796 3.960 0.029 0.000 0.193 55 G C 0.351 175.198 174.900 -0.088 0.000 0.999 55 G CA -0.173 44.895 45.100 -0.053 0.000 0.659 55 G HN 0.412 nan 8.290 nan 0.000 0.503 56 A N 0.018 122.792 122.820 -0.077 0.000 2.386 56 A HA 0.717 5.054 4.320 0.029 0.000 0.248 56 A C 0.361 177.862 177.584 -0.139 0.000 1.082 56 A CA 0.131 52.091 52.037 -0.128 0.000 0.789 56 A CB 0.329 19.261 19.000 -0.114 0.000 1.025 56 A HN 0.757 nan 8.150 nan 0.000 0.490 57 I N 2.764 123.190 120.570 -0.241 0.000 2.330 57 I HA 0.191 4.378 4.170 0.029 0.000 0.289 57 I C -0.591 175.466 176.117 -0.100 0.000 1.001 57 I CA -0.436 60.721 61.300 -0.238 0.000 1.193 57 I CB 1.018 38.691 38.000 -0.545 0.000 1.345 57 I HN 0.383 nan 8.210 nan 0.000 0.461 58 I N 7.562 128.114 120.570 -0.029 0.000 2.395 58 I HA 0.265 4.452 4.170 0.029 0.000 0.289 58 I C 0.057 176.184 176.117 0.018 0.000 1.023 58 I CA -0.498 60.809 61.300 0.011 0.000 1.350 58 I CB 1.342 39.349 38.000 0.013 0.000 1.409 58 I HN 0.142 nan 8.210 nan 0.000 0.507 59 V N 7.230 127.154 119.914 0.016 0.000 2.409 59 V HA 0.320 4.458 4.120 0.029 0.000 0.290 59 V C 0.201 176.165 176.094 -0.215 0.000 1.017 59 V CA -0.994 61.308 62.300 0.003 0.000 0.841 59 V CB 1.615 33.539 31.823 0.170 0.000 1.003 59 V HN 0.615 nan 8.190 nan 0.000 0.426 60 K N 3.118 123.399 120.400 -0.199 0.000 2.205 60 K HA 0.787 5.124 4.320 0.029 0.000 0.279 60 K C 0.372 176.753 176.600 -0.364 0.000 1.027 60 K CA -0.109 55.998 56.287 -0.300 0.000 0.932 60 K CB 1.842 34.253 32.500 -0.148 0.000 1.032 60 K HN 0.961 nan 8.250 nan 0.000 0.466 61 G N 1.439 109.913 108.800 -0.543 0.000 2.322 61 G HA2 0.114 4.092 3.960 0.029 0.000 0.295 61 G HA3 0.114 4.092 3.960 0.029 0.000 0.295 61 G C -1.681 173.160 174.900 -0.099 0.000 1.369 61 G CA -0.710 44.234 45.100 -0.260 0.000 0.821 61 G HN 0.360 nan 8.290 nan 0.000 0.536 62 E N -0.128 120.217 120.200 0.241 0.000 2.221 62 E HA 0.436 4.803 4.350 0.029 0.000 0.268 62 E C 1.150 178.016 176.600 0.444 0.000 0.933 62 E CA -0.855 55.727 56.400 0.303 0.000 0.809 62 E CB 2.253 32.055 29.700 0.170 0.000 1.190 62 E HN 0.373 nan 8.360 nan 0.000 0.406 63 L N 0.778 122.216 121.223 0.358 0.000 2.353 63 L HA -0.149 4.208 4.340 0.029 0.000 0.220 63 L C 1.086 178.034 176.870 0.130 0.000 1.133 63 L CA 0.797 55.757 54.840 0.201 0.000 0.798 63 L CB -0.093 42.035 42.059 0.115 0.000 0.922 63 L HN 0.334 nan 8.230 nan 0.000 0.445 64 D N 0.252 120.738 120.400 0.144 0.000 2.363 64 D HA -0.069 4.588 4.640 0.029 0.000 0.220 64 D C 0.582 176.958 176.300 0.128 0.000 0.994 64 D CA 0.629 54.697 54.000 0.112 0.000 0.890 64 D CB 0.058 40.914 40.800 0.093 0.000 0.906 64 D HN 0.395 nan 8.370 nan 0.000 0.530 65 E N 0.297 120.592 120.200 0.157 0.000 1.979 65 E HA -0.006 4.361 4.350 0.029 0.000 0.285 65 E C 0.777 177.454 176.600 0.128 0.000 1.188 65 E CA -0.161 56.328 56.400 0.148 0.000 1.214 65 E CB 0.355 30.161 29.700 0.177 0.000 1.210 65 E HN 0.254 nan 8.360 nan 0.000 0.477 66 H N 2.765 121.856 119.070 0.035 0.000 2.321 66 H HA -0.200 4.373 4.556 0.029 0.000 0.295 66 H C 1.447 176.780 175.328 0.008 0.000 1.102 66 H CA 2.242 58.294 56.048 0.008 0.000 1.266 66 H CB 0.433 30.196 29.762 0.002 0.000 1.363 66 H HN 0.402 nan 8.280 nan 0.000 0.492 67 E N 0.094 120.245 120.200 -0.082 0.000 2.077 67 E HA -0.200 4.167 4.350 0.029 0.000 0.193 67 E C 2.276 178.814 176.600 -0.103 0.000 0.989 67 E CA 1.073 57.393 56.400 -0.133 0.000 0.800 67 E CB -0.076 29.616 29.700 -0.012 0.000 0.746 67 E HN 0.492 nan 8.360 nan 0.000 0.452 68 K N 1.164 121.554 120.400 -0.017 0.000 2.063 68 K HA -0.161 4.176 4.320 0.029 0.000 0.208 68 K C 2.200 178.794 176.600 -0.010 0.000 1.048 68 K CA 0.965 57.271 56.287 0.032 0.000 0.928 68 K CB -0.070 32.508 32.500 0.130 0.000 0.713 68 K HN 0.072 nan 8.250 nan 0.000 0.442 69 L N 0.593 121.779 121.223 -0.062 0.000 2.046 69 L HA -0.189 4.168 4.340 0.029 0.000 0.208 69 L C 2.438 179.220 176.870 -0.147 0.000 1.077 69 L CA 0.954 55.723 54.840 -0.118 0.000 0.747 69 L CB -0.456 41.519 42.059 -0.140 0.000 0.896 69 L HN 0.054 nan 8.230 nan 0.000 0.432 70 V N -0.437 119.338 119.914 -0.232 0.000 2.343 70 V HA -0.230 3.907 4.120 0.029 0.000 0.247 70 V C 2.518 178.533 176.094 -0.132 0.000 1.051 70 V CA 1.592 63.765 62.300 -0.212 0.000 1.036 70 V CB -0.462 31.183 31.823 -0.296 0.000 0.654 70 V HN 0.421 nan 8.190 nan 0.000 0.451 71 E N -0.235 119.900 120.200 -0.107 0.000 2.150 71 E HA -0.160 4.208 4.350 0.029 0.000 0.193 71 E C 2.025 178.579 176.600 -0.077 0.000 0.985 71 E CA 0.863 57.220 56.400 -0.071 0.000 0.814 71 E CB -0.329 29.345 29.700 -0.042 0.000 0.752 71 E HN 0.483 nan 8.360 nan 0.000 0.466 72 L N 0.307 121.481 121.223 -0.082 0.000 2.109 72 L HA -0.048 4.310 4.340 0.029 0.000 0.207 72 L C 2.049 178.817 176.870 -0.169 0.000 1.086 72 L CA 1.294 56.063 54.840 -0.118 0.000 0.760 72 L CB -0.358 41.655 42.059 -0.077 0.000 0.910 72 L HN -0.004 nan 8.230 nan 0.000 0.437 73 M N -0.411 119.112 119.600 -0.128 0.000 2.149 73 M HA -0.218 4.279 4.480 0.029 0.000 0.261 73 M C 2.100 178.332 176.300 -0.114 0.000 1.064 73 M CA 1.549 56.779 55.300 -0.116 0.000 1.102 73 M CB -1.018 31.523 32.600 -0.099 0.000 1.369 73 M HN 0.271 nan 8.290 nan 0.000 0.408 74 K N 0.128 120.467 120.400 -0.102 0.000 2.360 74 K HA -0.122 4.215 4.320 0.029 0.000 0.201 74 K C 1.659 178.205 176.600 -0.089 0.000 1.046 74 K CA 0.851 57.090 56.287 -0.080 0.000 0.945 74 K CB -0.008 32.454 32.500 -0.063 0.000 0.750 74 K HN 0.400 nan 8.250 nan 0.000 0.464 75 K N 0.512 120.828 120.400 -0.140 0.000 2.367 75 K HA 0.035 4.372 4.320 0.029 0.000 0.194 75 K C 0.644 177.124 176.600 -0.201 0.000 1.027 75 K CA 0.125 56.314 56.287 -0.163 0.000 1.075 75 K CB 0.656 33.021 32.500 -0.224 0.000 0.845 75 K HN 0.004 nan 8.250 nan 0.000 0.529 76 V N -2.484 117.309 119.914 -0.202 0.000 3.166 76 V HA 0.360 4.497 4.120 0.029 0.000 0.317 76 V C -0.200 175.858 176.094 -0.060 0.000 1.136 76 V CA -0.782 61.428 62.300 -0.150 0.000 1.035 76 V CB 1.951 33.649 31.823 -0.208 0.000 1.110 76 V HN -0.130 nan 8.190 nan 0.000 0.450 77 D N -0.196 120.193 120.400 -0.017 0.000 2.514 77 D HA 0.249 4.906 4.640 0.029 0.000 0.249 77 D C 0.156 176.468 176.300 0.019 0.000 1.036 77 D CA 0.815 54.818 54.000 0.005 0.000 0.911 77 D CB 1.493 42.307 40.800 0.024 0.000 1.145 77 D HN 0.393 nan 8.370 nan 0.000 0.495 78 V N 1.750 121.680 119.914 0.026 0.000 2.604 78 V HA 0.420 4.557 4.120 0.029 0.000 0.305 78 V C -0.215 175.933 176.094 0.091 0.000 1.043 78 V CA -0.771 61.562 62.300 0.055 0.000 0.888 78 V CB 2.807 34.642 31.823 0.020 0.000 0.995 78 V HN -0.211 nan 8.190 nan 0.000 0.429 79 V N 5.705 125.729 119.914 0.185 0.000 2.487 79 V HA 0.573 4.710 4.120 0.029 0.000 0.298 79 V C -0.487 175.854 176.094 0.411 0.000 1.028 79 V CA -0.376 62.096 62.300 0.286 0.000 0.860 79 V CB 1.842 33.838 31.823 0.289 0.000 0.991 79 V HN 0.687 nan 8.190 nan 0.000 0.427 80 I N 3.261 124.043 120.570 0.353 0.000 2.498 80 I HA 0.476 4.664 4.170 0.029 0.000 0.290 80 I C -0.176 176.188 176.117 0.411 0.000 1.032 80 I CA -0.321 61.175 61.300 0.326 0.000 1.073 80 I CB 2.221 40.355 38.000 0.224 0.000 1.251 80 I HN 0.595 nan 8.210 nan 0.000 0.426 81 S N 4.507 120.442 115.700 0.392 0.000 2.449 81 S HA 0.713 5.200 4.470 0.029 0.000 0.310 81 S C 0.087 174.907 174.600 0.366 0.000 1.096 81 S CA -0.332 58.102 58.200 0.390 0.000 1.095 81 S CB 1.359 64.750 63.200 0.319 0.000 1.007 81 S HN 0.720 nan 8.310 nan 0.000 0.474 82 A N 5.872 128.868 122.820 0.294 0.000 2.749 82 A HA 0.441 4.779 4.320 0.029 0.000 0.299 82 A C 0.131 177.830 177.584 0.191 0.000 1.105 82 A CA -0.447 51.720 52.037 0.218 0.000 0.987 82 A CB -0.177 18.863 19.000 0.066 0.000 1.180 82 A HN 0.761 nan 8.150 nan 0.000 0.528 83 L N 0.370 121.705 121.223 0.187 0.000 2.464 83 L HA 0.423 4.780 4.340 0.029 0.000 0.264 83 L C 1.100 178.020 176.870 0.083 0.000 1.199 83 L CA -0.377 54.549 54.840 0.143 0.000 0.818 83 L CB 0.832 42.967 42.059 0.126 0.000 1.102 83 L HN 0.420 nan 8.230 nan 0.000 0.473 84 A N 1.542 124.410 122.820 0.080 0.000 2.296 84 A HA 0.257 4.594 4.320 0.029 0.000 0.264 84 A C 0.822 178.438 177.584 0.054 0.000 1.097 84 A CA -0.190 51.877 52.037 0.050 0.000 0.811 84 A CB 0.064 19.106 19.000 0.070 0.000 1.072 84 A HN 0.713 nan 8.150 nan 0.000 0.495 85 F N 0.263 120.256 119.950 0.073 0.000 2.120 85 F HA -0.125 4.419 4.527 0.028 0.000 0.300 85 F C -0.466 175.394 175.800 0.101 0.000 1.095 85 F CA 2.605 60.670 58.000 0.109 0.000 1.249 85 F CB -0.808 38.308 39.000 0.193 0.000 0.995 85 F HN 0.411 nan 8.300 nan 0.000 0.480 86 P HA -0.151 nan 4.420 nan 0.000 0.225 86 P C 0.644 178.036 177.300 0.153 0.000 1.148 86 P CA 1.232 64.450 63.100 0.197 0.000 0.779 86 P CB 0.046 31.834 31.700 0.147 0.000 0.780 87 Q N -1.830 118.053 119.800 0.138 0.000 2.198 87 Q HA 0.148 4.505 4.340 0.029 0.000 0.209 87 Q C 1.517 177.575 176.000 0.095 0.000 0.848 87 Q CA -0.083 55.786 55.803 0.110 0.000 0.974 87 Q CB -0.389 28.410 28.738 0.102 0.000 1.115 87 Q HN 0.126 nan 8.270 nan 0.000 0.494 88 I N 0.077 120.710 120.570 0.105 0.000 2.163 88 I HA -0.277 3.910 4.170 0.029 0.000 0.243 88 I C 1.678 177.852 176.117 0.095 0.000 1.085 88 I CA 1.647 62.987 61.300 0.067 0.000 1.347 88 I CB -0.799 37.249 38.000 0.080 0.000 1.044 88 I HN 0.331 nan 8.210 nan 0.000 0.408 89 L N 0.054 121.368 121.223 0.151 0.000 2.376 89 L HA -0.127 4.231 4.340 0.029 0.000 0.219 89 L C 1.717 178.741 176.870 0.256 0.000 1.133 89 L CA 0.626 55.619 54.840 0.255 0.000 0.816 89 L CB -0.570 41.610 42.059 0.201 0.000 0.933 89 L HN 0.237 nan 8.230 nan 0.000 0.449 90 D N 0.174 120.659 120.400 0.143 0.000 2.350 90 D HA -0.147 4.510 4.640 0.029 0.000 0.216 90 D C 1.920 178.255 176.300 0.059 0.000 0.968 90 D CA 0.739 54.802 54.000 0.104 0.000 0.894 90 D CB 0.100 40.946 40.800 0.077 0.000 0.909 90 D HN 0.475 nan 8.370 nan 0.000 0.520 91 Q N -0.698 119.123 119.800 0.036 0.000 2.437 91 Q HA -0.067 4.291 4.340 0.029 0.000 0.210 91 Q C 1.443 177.371 176.000 -0.120 0.000 0.972 91 Q CA 0.343 56.106 55.803 -0.067 0.000 0.903 91 Q CB -0.051 28.660 28.738 -0.046 0.000 0.967 91 Q HN 0.317 nan 8.270 nan 0.000 0.486 92 F N 0.916 120.838 119.950 -0.047 0.000 2.365 92 F HA -0.128 4.416 4.527 0.029 0.000 0.300 92 F C 1.905 177.654 175.800 -0.085 0.000 1.090 92 F CA 1.050 59.018 58.000 -0.054 0.000 1.408 92 F CB 0.192 39.169 39.000 -0.038 0.000 1.060 92 F HN -0.036 nan 8.300 nan 0.000 0.534 93 K N 0.080 120.515 120.400 0.058 0.000 2.103 93 K HA -0.075 4.262 4.320 0.029 0.000 0.204 93 K C 1.962 178.494 176.600 -0.114 0.000 1.052 93 K CA 1.229 57.513 56.287 -0.004 0.000 0.945 93 K CB -0.160 32.334 32.500 -0.010 0.000 0.722 93 K HN 0.257 nan 8.250 nan 0.000 0.443 94 I N 0.806 121.216 120.570 -0.267 0.000 2.202 94 I HA -0.248 3.939 4.170 0.029 0.000 0.242 94 I C 2.246 178.123 176.117 -0.399 0.000 1.091 94 I CA 0.662 61.684 61.300 -0.462 0.000 1.368 94 I CB -0.138 37.453 38.000 -0.683 0.000 1.058 94 I HN 0.091 nan 8.210 nan 0.000 0.410 95 L N 1.108 122.113 121.223 -0.363 0.000 2.083 95 L HA -0.222 4.135 4.340 0.029 0.000 0.209 95 L C 2.365 179.140 176.870 -0.158 0.000 1.083 95 L CA 1.903 56.541 54.840 -0.337 0.000 0.752 95 L CB -0.623 41.267 42.059 -0.282 0.000 0.899 95 L HN 0.160 nan 8.230 nan 0.000 0.433 96 E N -0.394 119.773 120.200 -0.054 0.000 2.077 96 E HA -0.175 4.193 4.350 0.029 0.000 0.193 96 E C 2.132 178.775 176.600 0.072 0.000 0.989 96 E CA 1.481 57.898 56.400 0.030 0.000 0.800 96 E CB -0.302 29.424 29.700 0.043 0.000 0.746 96 E HN 0.534 nan 8.360 nan 0.000 0.452 97 A N 0.399 123.238 122.820 0.031 0.000 1.898 97 A HA -0.121 4.216 4.320 0.029 0.000 0.216 97 A C 2.320 179.849 177.584 -0.091 0.000 1.181 97 A CA 1.371 53.385 52.037 -0.038 0.000 0.620 97 A CB -0.661 18.266 19.000 -0.122 0.000 0.819 97 A HN 0.348 nan 8.150 nan 0.000 0.442 98 I N -0.431 120.048 120.570 -0.152 0.000 2.163 98 I HA -0.305 3.882 4.170 0.029 0.000 0.243 98 I C 2.483 178.544 176.117 -0.092 0.000 1.085 98 I CA 1.735 62.938 61.300 -0.162 0.000 1.347 98 I CB -0.296 37.529 38.000 -0.292 0.000 1.044 98 I HN 0.317 nan 8.210 nan 0.000 0.408 99 K N 0.234 120.594 120.400 -0.068 0.000 2.057 99 K HA -0.139 4.198 4.320 0.029 0.000 0.207 99 K C 2.040 178.636 176.600 -0.007 0.000 1.049 99 K CA 1.304 57.576 56.287 -0.025 0.000 0.931 99 K CB -0.232 32.264 32.500 -0.006 0.000 0.714 99 K HN 0.157 nan 8.250 nan 0.000 0.440 100 V N 1.308 121.227 119.914 0.008 0.000 2.307 100 V HA -0.238 3.899 4.120 0.029 0.000 0.245 100 V C 2.353 178.437 176.094 -0.016 0.000 1.045 100 V CA 2.012 64.322 62.300 0.017 0.000 1.024 100 V CB -0.661 31.197 31.823 0.058 0.000 0.651 100 V HN 0.360 nan 8.190 nan 0.000 0.449 101 A N -0.457 122.338 122.820 -0.041 0.000 1.877 101 A HA 0.076 4.413 4.320 0.029 0.000 0.216 101 A C 2.356 179.919 177.584 -0.034 0.000 1.186 101 A CA 2.155 54.163 52.037 -0.049 0.000 0.620 101 A CB -1.053 17.906 19.000 -0.069 0.000 0.822 101 A HN 1.288 nan 8.150 nan 0.000 0.443 102 G N -0.331 108.450 108.800 -0.031 0.000 2.212 102 G HA2 -0.380 3.597 3.960 0.029 0.000 0.266 102 G HA3 -0.380 3.597 3.960 0.029 0.000 0.266 102 G C 0.617 175.507 174.900 -0.018 0.000 0.978 102 G CA 0.971 46.059 45.100 -0.020 0.000 0.632 102 G HN 1.007 nan 8.290 nan 0.000 0.537 103 N N 0.147 118.833 118.700 -0.024 0.000 2.236 103 N HA 0.145 4.902 4.740 0.029 0.000 0.196 103 N C 0.624 176.125 175.510 -0.016 0.000 1.114 103 N CA -0.193 52.845 53.050 -0.019 0.000 0.859 103 N CB 0.467 38.939 38.487 -0.024 0.000 0.982 103 N HN 0.289 nan 8.380 nan 0.000 0.493 104 I N 2.128 122.687 120.570 -0.018 0.000 2.533 104 I HA 0.027 4.214 4.170 0.029 0.000 0.284 104 I C 1.282 177.407 176.117 0.015 0.000 1.109 104 I CA 0.092 61.389 61.300 -0.005 0.000 1.412 104 I CB 1.063 39.053 38.000 -0.016 0.000 1.396 104 I HN -0.025 nan 8.210 nan 0.000 0.543 105 K N 5.124 125.538 120.400 0.023 0.000 2.314 105 K HA 0.107 4.444 4.320 0.029 0.000 0.198 105 K C 0.591 177.212 176.600 0.035 0.000 1.045 105 K CA 0.305 56.606 56.287 0.022 0.000 0.988 105 K CB 0.157 32.667 32.500 0.017 0.000 0.783 105 K HN 0.439 nan 8.250 nan 0.000 0.484 106 R N -0.538 120.004 120.500 0.070 0.000 2.563 106 R HA 0.280 4.637 4.340 0.029 0.000 0.262 106 R C -2.169 174.260 176.300 0.215 0.000 1.128 106 R CA -0.409 55.751 56.100 0.100 0.000 0.969 106 R CB 0.726 31.060 30.300 0.056 0.000 1.251 106 R HN -0.005 nan 8.270 nan 0.000 0.442 107 F N 5.273 125.257 119.950 0.057 0.000 2.493 107 F HA 0.607 5.151 4.527 0.029 0.000 0.329 107 F C -1.487 174.381 175.800 0.112 0.000 1.126 107 F CA -1.216 56.831 58.000 0.080 0.000 0.937 107 F CB 1.154 40.194 39.000 0.066 0.000 1.146 107 F HN 0.376 nan 8.300 nan 0.000 0.442 108 L N 8.776 129.847 121.223 -0.255 0.000 2.318 108 L HA 0.466 4.823 4.340 0.029 0.000 0.277 108 L C -2.147 174.317 176.870 -0.676 0.000 1.008 108 L CA -1.990 52.648 54.840 -0.338 0.000 0.846 108 L CB 1.112 43.170 42.059 -0.002 0.000 1.220 108 L HN 0.404 nan 8.230 nan 0.000 0.423 109 P HA 0.042 nan 4.420 nan 0.000 0.274 109 P C -0.196 176.886 177.300 -0.363 0.000 1.256 109 P CA -0.500 62.176 63.100 -0.707 0.000 0.795 109 P CB 0.853 32.199 31.700 -0.591 0.000 1.038 110 S N 0.757 116.361 115.700 -0.160 0.000 3.065 110 S HA 0.074 4.561 4.470 0.029 0.000 0.311 110 S C 0.402 174.870 174.600 -0.220 0.000 1.204 110 S CA -0.272 57.923 58.200 -0.008 0.000 1.040 110 S CB -1.336 61.913 63.200 0.083 0.000 1.436 110 S HN 0.235 nan 8.310 nan 0.000 0.532 111 D N 2.807 122.892 120.400 -0.524 0.000 2.733 111 D HA 0.204 4.861 4.640 0.029 0.000 0.262 111 D C 0.288 176.442 176.300 -0.244 0.000 1.497 111 D CA 0.088 53.823 54.000 -0.440 0.000 1.101 111 D CB -0.376 40.116 40.800 -0.514 0.000 1.014 111 D HN 0.625 nan 8.370 nan 0.000 0.319 112 F N 0.291 120.226 119.950 -0.025 0.000 3.067 112 F HA -0.153 4.392 4.527 0.029 0.000 0.279 112 F C 0.953 176.777 175.800 0.041 0.000 0.945 112 F CA 0.233 58.282 58.000 0.082 0.000 0.948 112 F CB -1.411 37.738 39.000 0.250 0.000 0.898 112 F HN 0.247 nan 8.300 nan 0.000 0.746 113 G N -0.951 107.886 108.800 0.062 0.000 3.159 113 G HA2 0.536 4.513 3.960 0.029 0.000 0.150 113 G HA3 0.536 4.513 3.960 0.029 0.000 0.150 113 G C -0.243 174.674 174.900 0.029 0.000 1.193 113 G CA -0.038 45.079 45.100 0.027 0.000 1.177 113 G HN 0.640 nan 8.290 nan 0.000 0.635 114 V N -1.048 118.894 119.914 0.046 0.000 3.319 114 V HA 0.596 4.734 4.120 0.029 0.000 0.303 114 V C 0.189 176.273 176.094 -0.016 0.000 1.094 114 V CA -0.449 61.878 62.300 0.045 0.000 1.106 114 V CB 1.535 33.407 31.823 0.081 0.000 1.099 114 V HN 0.492 nan 8.190 nan 0.000 0.476 115 E N 2.413 122.597 120.200 -0.027 0.000 1.924 115 E HA 0.089 4.456 4.350 0.029 0.000 0.261 115 E C 1.314 177.823 176.600 -0.152 0.000 1.088 115 E CA -0.084 56.245 56.400 -0.119 0.000 0.909 115 E CB 0.565 30.140 29.700 -0.209 0.000 1.112 115 E HN 0.933 nan 8.360 nan 0.000 0.425 116 E N 2.567 122.670 120.200 -0.161 0.000 2.267 116 E HA -0.222 4.145 4.350 0.029 0.000 0.197 116 E C 0.033 176.529 176.600 -0.174 0.000 0.998 116 E CA 0.907 57.201 56.400 -0.176 0.000 0.830 116 E CB 0.196 29.773 29.700 -0.205 0.000 0.751 116 E HN 0.258 nan 8.360 nan 0.000 0.491 117 D N 1.202 121.493 120.400 -0.182 0.000 2.349 117 D HA -0.035 4.622 4.640 0.029 0.000 0.224 117 D C 1.576 177.790 176.300 -0.143 0.000 1.029 117 D CA 0.584 54.491 54.000 -0.155 0.000 0.879 117 D CB 0.064 40.778 40.800 -0.143 0.000 0.906 117 D HN 0.512 nan 8.370 nan 0.000 0.528 118 R N -0.014 120.382 120.500 -0.174 0.000 2.541 118 R HA 0.213 4.571 4.340 0.029 0.000 0.332 118 R C 0.171 176.396 176.300 -0.125 0.000 0.951 118 R CA -0.220 55.776 56.100 -0.174 0.000 1.136 118 R CB -0.101 30.023 30.300 -0.293 0.000 1.449 118 R HN 0.055 nan 8.270 nan 0.000 0.531 119 I N -2.320 118.188 120.570 -0.103 0.000 2.969 119 I HA 0.583 4.770 4.170 0.029 0.000 0.307 119 I C -1.523 174.558 176.117 -0.061 0.000 1.149 119 I CA -1.096 60.174 61.300 -0.049 0.000 1.008 119 I CB 2.255 40.251 38.000 -0.006 0.000 1.232 119 I HN -0.137 nan 8.210 nan 0.000 0.435 120 N N 2.237 120.916 118.700 -0.034 0.000 2.265 120 N HA 0.871 5.628 4.740 0.029 0.000 0.300 120 N C -1.106 174.399 175.510 -0.009 0.000 1.148 120 N CA -0.568 52.454 53.050 -0.047 0.000 0.772 120 N CB 2.348 40.811 38.487 -0.040 0.000 1.434 120 N HN 1.005 nan 8.380 nan 0.000 0.481 121 A N 0.583 123.389 122.820 -0.023 0.000 2.475 121 A HA 0.683 5.020 4.320 0.029 0.000 0.281 121 A C -0.557 177.027 177.584 -0.001 0.000 1.263 121 A CA -0.615 51.451 52.037 0.049 0.000 0.776 121 A CB 0.674 19.785 19.000 0.184 0.000 1.347 121 A HN 0.523 nan 8.150 nan 0.000 0.443 122 L N 0.538 121.756 121.223 -0.007 0.000 2.461 122 L HA 0.169 4.526 4.340 0.029 0.000 0.272 122 L C -1.454 175.386 176.870 -0.050 0.000 1.197 122 L CA -1.348 53.446 54.840 -0.076 0.000 0.836 122 L CB 0.411 42.376 42.059 -0.156 0.000 1.105 122 L HN 0.528 nan 8.230 nan 0.000 0.477 123 P HA -0.218 nan 4.420 nan 0.000 0.222 123 P C -1.418 175.843 177.300 -0.066 0.000 1.159 123 P CA 1.865 64.926 63.100 -0.066 0.000 0.920 123 P CB -0.722 30.940 31.700 -0.063 0.000 0.793 124 P HA -0.180 nan 4.420 nan 0.000 0.216 124 P C 1.481 178.747 177.300 -0.057 0.000 1.153 124 P CA 1.228 64.280 63.100 -0.081 0.000 0.858 124 P CB -0.402 31.234 31.700 -0.108 0.000 0.789 125 F N 0.279 120.093 119.950 -0.227 0.000 2.317 125 F HA 0.052 4.597 4.527 0.030 0.000 0.293 125 F C 2.147 177.835 175.800 -0.187 0.000 1.085 125 F CA 0.648 58.492 58.000 -0.259 0.000 1.390 125 F CB -0.633 38.230 39.000 -0.229 0.000 1.077 125 F HN -0.208 nan 8.300 nan 0.000 0.517 126 E N 0.917 121.011 120.200 -0.176 0.000 2.085 126 E HA -0.183 4.184 4.350 0.029 0.000 0.194 126 E C 2.172 178.642 176.600 -0.217 0.000 0.994 126 E CA 1.655 57.911 56.400 -0.240 0.000 0.801 126 E CB -0.568 29.054 29.700 -0.131 0.000 0.743 126 E HN 0.331 nan 8.360 nan 0.000 0.453 127 A N 0.341 123.068 122.820 -0.155 0.000 1.940 127 A HA -0.134 4.203 4.320 0.029 0.000 0.219 127 A C 2.310 179.822 177.584 -0.120 0.000 1.176 127 A CA 1.497 53.465 52.037 -0.115 0.000 0.631 127 A CB -0.625 18.324 19.000 -0.085 0.000 0.814 127 A HN 0.357 nan 8.150 nan 0.000 0.446 128 L N -0.243 120.860 121.223 -0.200 0.000 2.044 128 L HA -0.088 4.270 4.340 0.029 0.000 0.205 128 L C 2.534 179.403 176.870 -0.001 0.000 1.075 128 L CA 1.461 56.195 54.840 -0.178 0.000 0.747 128 L CB -0.590 41.080 42.059 -0.648 0.000 0.903 128 L HN 0.632 nan 8.230 nan 0.000 0.435 129 I N -2.504 117.911 120.570 -0.258 0.000 2.830 129 I HA -0.148 4.039 4.170 0.029 0.000 0.263 129 I C 2.248 178.281 176.117 -0.140 0.000 1.230 129 I CA 1.006 62.190 61.300 -0.193 0.000 1.480 129 I CB -0.372 37.348 38.000 -0.466 0.000 1.095 129 I HN 0.179 nan 8.210 nan 0.000 0.455 130 E N 2.267 122.390 120.200 -0.128 0.000 2.150 130 E HA -0.167 4.200 4.350 0.029 0.000 0.193 130 E C 2.228 178.801 176.600 -0.045 0.000 0.985 130 E CA 1.300 57.645 56.400 -0.093 0.000 0.814 130 E CB -0.135 29.517 29.700 -0.081 0.000 0.752 130 E HN 0.479 nan 8.360 nan 0.000 0.466 131 R N 0.162 120.663 120.500 0.002 0.000 2.092 131 R HA -0.020 4.337 4.340 0.029 0.000 0.231 131 R C 2.328 178.633 176.300 0.008 0.000 1.119 131 R CA 1.541 57.670 56.100 0.049 0.000 0.970 131 R CB -0.142 30.226 30.300 0.114 0.000 0.864 131 R HN 0.107 nan 8.270 nan 0.000 0.440 132 K N 0.263 120.643 120.400 -0.034 0.000 2.097 132 K HA -0.069 4.268 4.320 0.029 0.000 0.205 132 K C 2.137 178.615 176.600 -0.203 0.000 1.050 132 K CA 0.969 57.172 56.287 -0.139 0.000 0.938 132 K CB -0.011 32.384 32.500 -0.175 0.000 0.718 132 K HN 0.138 nan 8.250 nan 0.000 0.442 133 R N 0.511 120.908 120.500 -0.171 0.000 2.081 133 R HA -0.034 4.323 4.340 0.029 0.000 0.235 133 R C 2.325 178.540 176.300 -0.141 0.000 1.131 133 R CA 1.420 57.405 56.100 -0.191 0.000 0.960 133 R CB -0.247 29.964 30.300 -0.147 0.000 0.856 133 R HN 0.187 nan 8.270 nan 0.000 0.436 134 M N 0.164 119.728 119.600 -0.060 0.000 2.149 134 M HA -0.188 4.310 4.480 0.029 0.000 0.261 134 M C 2.065 178.371 176.300 0.010 0.000 1.064 134 M CA 1.392 56.711 55.300 0.032 0.000 1.102 134 M CB -0.179 32.498 32.600 0.128 0.000 1.369 134 M HN 0.101 nan 8.290 nan 0.000 0.408 135 I N 0.051 120.552 120.570 -0.116 0.000 2.252 135 I HA -0.234 3.953 4.170 0.029 0.000 0.245 135 I C 2.400 178.372 176.117 -0.242 0.000 1.102 135 I CA 1.595 62.725 61.300 -0.283 0.000 1.385 135 I CB -1.076 36.758 38.000 -0.277 0.000 1.064 135 I HN 0.338 nan 8.210 nan 0.000 0.414 136 R N 0.205 120.524 120.500 -0.303 0.000 2.073 136 R HA -0.131 4.226 4.340 0.029 0.000 0.234 136 R C 2.329 178.528 176.300 -0.169 0.000 1.134 136 R CA 0.975 56.853 56.100 -0.369 0.000 0.952 136 R CB -0.254 29.627 30.300 -0.698 0.000 0.850 136 R HN 0.291 nan 8.270 nan 0.000 0.433 137 R N 0.419 120.845 120.500 -0.123 0.000 2.120 137 R HA -0.048 4.309 4.340 0.029 0.000 0.234 137 R C 2.105 178.403 176.300 -0.003 0.000 1.123 137 R CA 1.441 57.513 56.100 -0.047 0.000 0.975 137 R CB -0.696 29.591 30.300 -0.022 0.000 0.866 137 R HN 0.259 nan 8.270 nan 0.000 0.446 138 A N 0.871 123.693 122.820 0.004 0.000 1.929 138 A HA -0.035 4.303 4.320 0.029 0.000 0.216 138 A C 2.296 179.891 177.584 0.019 0.000 1.176 138 A CA 0.791 52.855 52.037 0.045 0.000 0.628 138 A CB -0.352 18.681 19.000 0.054 0.000 0.816 138 A HN 0.165 nan 8.150 nan 0.000 0.444 139 I N -0.369 120.199 120.570 -0.004 0.000 2.226 139 I HA -0.260 3.927 4.170 0.029 0.000 0.245 139 I C 2.441 178.601 176.117 0.071 0.000 1.100 139 I CA 1.650 62.986 61.300 0.061 0.000 1.374 139 I CB -0.355 37.703 38.000 0.097 0.000 1.057 139 I HN 0.416 nan 8.210 nan 0.000 0.413 140 E N 0.301 120.516 120.200 0.025 0.000 2.107 140 E HA -0.255 4.112 4.350 0.029 0.000 0.191 140 E C 1.970 178.608 176.600 0.063 0.000 0.982 140 E CA 0.928 57.361 56.400 0.057 0.000 0.809 140 E CB -0.029 29.684 29.700 0.021 0.000 0.756 140 E HN 0.284 nan 8.360 nan 0.000 0.459 141 E N 0.792 121.020 120.200 0.047 0.000 2.153 141 E HA -0.107 4.261 4.350 0.029 0.000 0.194 141 E C 1.454 178.084 176.600 0.049 0.000 0.988 141 E CA 1.227 57.654 56.400 0.045 0.000 0.811 141 E CB -0.029 29.699 29.700 0.046 0.000 0.746 141 E HN 0.230 nan 8.360 nan 0.000 0.466 142 A N -0.222 122.631 122.820 0.056 0.000 2.275 142 A HA 0.170 4.507 4.320 0.029 0.000 0.212 142 A C 0.310 177.928 177.584 0.058 0.000 1.201 142 A CA 0.480 52.548 52.037 0.051 0.000 0.843 142 A CB -0.563 18.464 19.000 0.046 0.000 0.873 142 A HN 0.432 nan 8.150 nan 0.000 0.492 143 N N -0.613 118.133 118.700 0.076 0.000 2.747 143 N HA -0.127 4.630 4.740 0.029 0.000 0.249 143 N C -0.582 174.984 175.510 0.093 0.000 1.107 143 N CA 0.409 53.510 53.050 0.084 0.000 0.707 143 N CB -1.006 37.512 38.487 0.052 0.000 1.054 143 N HN 0.365 nan 8.380 nan 0.000 0.555 144 I N 1.542 122.190 120.570 0.129 0.000 2.416 144 I HA 0.156 4.344 4.170 0.029 0.000 0.288 144 I C -1.498 174.738 176.117 0.198 0.000 1.051 144 I CA -2.034 59.350 61.300 0.140 0.000 1.375 144 I CB -0.120 37.974 38.000 0.157 0.000 1.407 144 I HN -0.059 nan 8.210 nan 0.000 0.516 145 P HA 0.104 nan 4.420 nan 0.000 0.267 145 P C -1.271 176.069 177.300 0.068 0.000 1.205 145 P CA 0.450 63.551 63.100 0.002 0.000 0.765 145 P CB 0.307 31.995 31.700 -0.019 0.000 0.828 146 Y N -0.401 119.850 120.300 -0.083 0.000 2.677 146 Y HA 0.828 5.395 4.550 0.029 0.000 0.334 146 Y C -1.105 174.642 175.900 -0.254 0.000 1.154 146 Y CA -1.220 56.786 58.100 -0.157 0.000 1.070 146 Y CB 0.771 39.072 38.460 -0.265 0.000 1.294 146 Y HN 0.237 nan 8.280 nan 0.000 0.475 147 T N 1.407 115.962 114.554 0.002 0.000 3.237 147 T HA 0.338 4.705 4.350 0.029 0.000 0.319 147 T C -1.807 172.928 174.700 0.057 0.000 1.037 147 T CA -0.648 61.430 62.100 -0.038 0.000 1.048 147 T CB 0.297 69.161 68.868 -0.008 0.000 1.081 147 T HN 0.629 nan 8.240 nan 0.000 0.455 148 Y N 1.892 122.224 120.300 0.053 0.000 2.385 148 Y HA 0.505 5.072 4.550 0.029 0.000 0.341 148 Y C 0.246 176.039 175.900 -0.178 0.000 0.965 148 Y CA -1.156 56.865 58.100 -0.131 0.000 1.180 148 Y CB 1.081 39.470 38.460 -0.117 0.000 1.139 148 Y HN 0.279 nan 8.280 nan 0.000 0.502 149 V N 3.395 123.202 119.914 -0.177 0.000 2.364 149 V HA 0.127 4.264 4.120 0.029 0.000 0.272 149 V C 0.068 175.975 176.094 -0.312 0.000 1.036 149 V CA -0.435 61.702 62.300 -0.272 0.000 0.880 149 V CB 1.473 33.127 31.823 -0.281 0.000 0.991 149 V HN 0.749 nan 8.190 nan 0.000 0.460 150 S N 4.185 119.746 115.700 -0.233 0.000 2.434 150 S HA 0.520 5.008 4.470 0.029 0.000 0.318 150 S C 0.962 175.457 174.600 -0.175 0.000 1.062 150 S CA 0.012 58.134 58.200 -0.131 0.000 1.116 150 S CB 0.949 64.136 63.200 -0.021 0.000 0.977 150 S HN 0.925 nan 8.310 nan 0.000 0.480 151 A N 4.973 127.759 122.820 -0.056 0.000 2.251 151 A HA 0.239 4.576 4.320 0.029 0.000 0.209 151 A C 1.068 178.813 177.584 0.270 0.000 1.187 151 A CA -0.028 52.072 52.037 0.106 0.000 0.823 151 A CB -0.509 18.778 19.000 0.477 0.000 0.846 151 A HN 0.876 nan 8.150 nan 0.000 0.486 152 N N -1.505 117.298 118.700 0.171 0.000 1.870 152 N HA -0.174 4.583 4.740 0.029 0.000 0.135 152 N C -0.074 175.549 175.510 0.188 0.000 0.856 152 N CA 1.346 54.485 53.050 0.149 0.000 0.877 152 N CB -1.409 37.169 38.487 0.152 0.000 0.915 152 N HN 0.416 nan 8.380 nan 0.000 0.658 153 C N 1.602 121.011 119.300 0.182 0.000 2.632 153 C HA 0.301 4.778 4.460 0.029 0.000 0.415 153 C C 0.682 176.017 174.990 0.575 0.000 1.332 153 C CA -0.471 58.688 59.018 0.235 0.000 1.874 153 C CB -1.434 26.366 27.740 0.100 0.000 2.596 153 C HN 0.288 nan 8.230 nan 0.000 0.590 154 F N 2.557 122.776 119.950 0.449 0.000 2.502 154 F HA 0.250 4.793 4.527 0.028 0.000 0.371 154 F C 1.292 177.421 175.800 0.549 0.000 1.083 154 F CA -0.507 57.758 58.000 0.441 0.000 1.174 154 F CB -0.431 38.800 39.000 0.385 0.000 1.096 154 F HN 0.829 nan 8.300 nan 0.000 0.545 155 A N 2.961 126.166 122.820 0.643 0.000 1.858 155 A HA -0.155 4.182 4.320 0.029 0.000 0.216 155 A C 2.343 180.257 177.584 0.550 0.000 1.190 155 A CA 2.016 54.386 52.037 0.555 0.000 0.617 155 A CB -0.707 18.573 19.000 0.467 0.000 0.827 155 A HN 0.650 nan 8.150 nan 0.000 0.443 156 S N -1.827 114.247 115.700 0.624 0.000 2.368 156 S HA -0.167 4.321 4.470 0.029 0.000 0.225 156 S C 1.787 176.740 174.600 0.588 0.000 1.030 156 S CA 1.439 60.062 58.200 0.706 0.000 0.999 156 S CB -0.589 62.981 63.200 0.615 0.000 0.844 156 S HN 0.645 nan 8.310 nan 0.000 0.459 157 Y N 0.944 121.504 120.300 0.433 0.000 2.097 157 Y HA -0.219 4.350 4.550 0.032 0.000 0.282 157 Y C 1.775 177.652 175.900 -0.037 0.000 1.152 157 Y CA 1.780 59.972 58.100 0.152 0.000 1.136 157 Y CB -0.325 38.169 38.460 0.058 0.000 0.975 157 Y HN 0.232 nan 8.280 nan 0.000 0.498 158 F N -0.856 119.407 119.950 0.521 0.000 2.512 158 F HA -0.043 4.502 4.527 0.029 0.000 0.296 158 F C 2.038 177.897 175.800 0.098 0.000 1.110 158 F CA 0.571 58.769 58.000 0.329 0.000 1.446 158 F CB -0.152 39.038 39.000 0.316 0.000 1.092 158 F HN 0.037 nan 8.300 nan 0.000 0.554 159 I N -0.162 120.489 120.570 0.136 0.000 2.315 159 I HA -0.276 3.911 4.170 0.029 0.000 0.248 159 I C 2.152 178.064 176.117 -0.342 0.000 1.117 159 I CA 0.911 62.052 61.300 -0.265 0.000 1.404 159 I CB -0.363 37.217 38.000 -0.700 0.000 1.071 159 I HN 0.131 nan 8.210 nan 0.000 0.419 160 N N 0.224 118.860 118.700 -0.107 0.000 2.142 160 N HA -0.229 4.528 4.740 0.029 0.000 0.186 160 N C 1.870 177.346 175.510 -0.058 0.000 1.023 160 N CA 1.435 54.486 53.050 0.002 0.000 0.852 160 N CB -0.298 38.320 38.487 0.218 0.000 0.998 160 N HN 0.337 nan 8.380 nan 0.000 0.424 161 Y N 1.522 121.740 120.300 -0.137 0.000 2.163 161 Y HA -0.036 4.532 4.550 0.031 0.000 0.288 161 Y C 2.247 178.091 175.900 -0.093 0.000 1.136 161 Y CA 1.326 59.360 58.100 -0.110 0.000 1.147 161 Y CB -0.214 38.192 38.460 -0.089 0.000 0.987 161 Y HN -0.030 nan 8.280 nan 0.000 0.509 162 L N -0.979 120.244 121.223 0.000 0.000 2.131 162 L HA -0.128 4.229 4.340 0.029 0.000 0.206 162 L C 1.947 178.632 176.870 -0.308 0.000 1.087 162 L CA 0.855 55.611 54.840 -0.140 0.000 0.767 162 L CB -0.306 41.643 42.059 -0.183 0.000 0.917 162 L HN 0.226 nan 8.230 nan 0.000 0.441 163 L N -1.310 119.668 121.223 -0.408 0.000 2.513 163 L HA 0.137 4.495 4.340 0.029 0.000 0.222 163 L C 0.394 176.937 176.870 -0.545 0.000 1.096 163 L CA -0.248 54.252 54.840 -0.565 0.000 0.857 163 L CB 0.037 41.574 42.059 -0.870 0.000 1.026 163 L HN 0.184 nan 8.230 nan 0.000 0.469 164 R N -0.432 119.749 120.500 -0.533 0.000 3.225 164 R HA -0.163 4.194 4.340 0.029 0.000 0.245 164 R C -1.645 174.223 176.300 -0.721 0.000 0.928 164 R CA 0.517 56.160 56.100 -0.761 0.000 0.632 164 R CB -1.824 28.119 30.300 -0.595 0.000 1.038 164 R HN 0.317 nan 8.270 nan 0.000 0.461 165 P HA -0.217 nan 4.420 nan 0.000 0.218 165 P C 1.000 178.329 177.300 0.048 0.000 1.146 165 P CA 1.636 64.680 63.100 -0.092 0.000 0.813 165 P CB -0.266 31.429 31.700 -0.007 0.000 0.778 166 Y N -1.796 118.585 120.300 0.136 0.000 2.502 166 Y HA 0.413 4.975 4.550 0.019 0.000 0.295 166 Y C 0.402 176.360 175.900 0.097 0.000 1.193 166 Y CA -1.184 56.989 58.100 0.122 0.000 1.295 166 Y CB -0.945 37.568 38.460 0.089 0.000 1.059 166 Y HN -0.168 nan 8.280 nan 0.000 0.514 167 D N 2.762 123.102 120.400 -0.100 0.000 2.381 167 D HA 0.197 4.854 4.640 0.029 0.000 0.235 167 D C -2.026 174.321 176.300 0.078 0.000 1.068 167 D CA -2.348 51.653 54.000 0.001 0.000 0.832 167 D CB 2.031 42.751 40.800 -0.135 0.000 1.101 167 D HN 0.040 nan 8.370 nan 0.000 0.515 168 P HA -0.022 nan 4.420 nan 0.000 0.247 168 P C 0.212 177.584 177.300 0.120 0.000 1.225 168 P CA 0.059 63.230 63.100 0.119 0.000 0.768 168 P CB -0.112 31.641 31.700 0.089 0.000 1.020 169 K N 0.245 120.715 120.400 0.117 0.000 2.397 169 K HA 0.020 4.357 4.320 0.029 0.000 0.265 169 K C -0.013 176.707 176.600 0.199 0.000 0.982 169 K CA 0.125 56.480 56.287 0.113 0.000 0.931 169 K CB 0.514 33.054 32.500 0.067 0.000 0.943 169 K HN -0.184 nan 8.250 nan 0.000 0.501 170 D N 0.934 121.420 120.400 0.144 0.000 2.369 170 D HA 0.066 4.723 4.640 0.029 0.000 0.211 170 D C -0.478 175.962 176.300 0.234 0.000 1.077 170 D CA 0.427 54.513 54.000 0.143 0.000 0.842 170 D CB 0.434 41.252 40.800 0.031 0.000 0.947 170 D HN 0.516 nan 8.370 nan 0.000 0.509 171 E N 0.060 120.384 120.200 0.207 0.000 2.299 171 E HA 0.636 5.003 4.350 0.029 0.000 0.265 171 E C -0.433 176.183 176.600 0.027 0.000 0.911 171 E CA -0.600 55.876 56.400 0.127 0.000 0.789 171 E CB 2.776 32.498 29.700 0.036 0.000 1.246 171 E HN -0.104 nan 8.360 nan 0.000 0.427 172 I N 1.050 121.578 120.570 -0.070 0.000 2.569 172 I HA 0.247 4.434 4.170 0.029 0.000 0.290 172 I C -0.735 175.231 176.117 -0.253 0.000 1.088 172 I CA -0.760 60.402 61.300 -0.230 0.000 1.047 172 I CB 2.423 40.213 38.000 -0.351 0.000 1.237 172 I HN 0.413 nan 8.210 nan 0.000 0.421 173 T N 5.190 119.555 114.554 -0.314 0.000 2.832 173 T HA 0.372 4.740 4.350 0.029 0.000 0.296 173 T C -0.163 174.173 174.700 -0.607 0.000 0.968 173 T CA -0.243 61.593 62.100 -0.439 0.000 1.107 173 T CB 1.161 69.748 68.868 -0.468 0.000 0.916 173 T HN 0.194 nan 8.240 nan 0.000 0.517 174 V N 4.300 123.816 119.914 -0.663 0.000 2.448 174 V HA 0.329 4.467 4.120 0.029 0.000 0.295 174 V C -1.024 174.719 176.094 -0.586 0.000 1.025 174 V CA -1.024 60.902 62.300 -0.623 0.000 0.859 174 V CB 1.043 32.406 31.823 -0.766 0.000 0.988 174 V HN 0.780 nan 8.190 nan 0.000 0.431 175 Y N 3.580 123.832 120.300 -0.080 0.000 2.404 175 Y HA 0.597 5.164 4.550 0.028 0.000 0.344 175 Y C 1.153 177.088 175.900 0.058 0.000 0.995 175 Y CA 0.977 59.086 58.100 0.014 0.000 1.201 175 Y CB 0.905 39.397 38.460 0.053 0.000 1.151 175 Y HN 1.021 nan 8.280 nan 0.000 0.517 176 G N 1.696 110.609 108.800 0.188 0.000 2.562 176 G HA2 -0.363 3.614 3.960 0.029 0.000 0.250 176 G HA3 -0.363 3.614 3.960 0.029 0.000 0.250 176 G C 1.072 176.103 174.900 0.219 0.000 1.269 176 G CA 0.140 45.337 45.100 0.162 0.000 0.919 176 G HN 0.957 nan 8.290 nan 0.000 0.574 177 T N -1.833 112.814 114.554 0.156 0.000 2.915 177 T HA 0.336 4.704 4.350 0.029 0.000 0.269 177 T C 2.753 177.591 174.700 0.230 0.000 1.071 177 T CA 2.150 64.344 62.100 0.156 0.000 1.132 177 T CB -0.319 68.588 68.868 0.066 0.000 0.878 177 T HN 2.841 nan 8.240 nan 0.000 0.479 178 G N 0.960 109.862 108.800 0.170 0.000 2.159 178 G HA2 -0.229 3.749 3.960 0.029 0.000 0.256 178 G HA3 -0.229 3.749 3.960 0.029 0.000 0.256 178 G C 0.688 175.663 174.900 0.125 0.000 0.977 178 G CA 0.335 45.516 45.100 0.135 0.000 0.652 178 G HN 0.523 nan 8.290 nan 0.000 0.531 179 E N -0.005 120.259 120.200 0.107 0.000 2.474 179 E HA 0.353 4.720 4.350 0.029 0.000 0.194 179 E C 1.632 178.277 176.600 0.075 0.000 1.041 179 E CA 0.693 57.139 56.400 0.076 0.000 0.874 179 E CB 0.274 30.005 29.700 0.051 0.000 0.914 179 E HN 0.912 nan 8.360 nan 0.000 0.498 180 A N 1.773 124.656 122.820 0.106 0.000 2.477 180 A HA 0.136 4.473 4.320 0.029 0.000 0.246 180 A C 0.286 177.964 177.584 0.158 0.000 1.078 180 A CA 0.008 52.108 52.037 0.105 0.000 0.770 180 A CB 0.268 19.329 19.000 0.102 0.000 1.011 180 A HN -0.080 nan 8.150 nan 0.000 0.494 181 K N 0.648 121.096 120.400 0.080 0.000 2.118 181 K HA 0.586 4.923 4.320 0.029 0.000 0.264 181 K C -0.792 175.888 176.600 0.132 0.000 1.000 181 K CA 0.038 56.344 56.287 0.031 0.000 0.929 181 K CB 0.958 33.422 32.500 -0.060 0.000 1.021 181 K HN 0.675 nan 8.250 nan 0.000 0.463 182 F N -1.512 118.438 119.950 0.002 0.000 2.645 182 F HA 0.699 5.242 4.527 0.028 0.000 0.310 182 F C -1.538 174.259 175.800 -0.004 0.000 1.102 182 F CA -1.364 56.624 58.000 -0.020 0.000 0.952 182 F CB 1.128 40.144 39.000 0.026 0.000 1.326 182 F HN 0.431 nan 8.300 nan 0.000 0.456 183 A N 3.863 126.791 122.820 0.180 0.000 2.330 183 A HA 0.881 5.218 4.320 0.029 0.000 0.327 183 A C -0.752 176.990 177.584 0.263 0.000 1.155 183 A CA -0.719 51.374 52.037 0.094 0.000 0.803 183 A CB 1.161 20.180 19.000 0.031 0.000 1.208 183 A HN 1.098 nan 8.150 nan 0.000 0.477 184 M N 1.884 121.631 119.600 0.244 0.000 2.386 184 M HA 0.636 5.134 4.480 0.029 0.000 0.293 184 M C -1.789 174.673 176.300 0.269 0.000 1.120 184 M CA -0.681 54.826 55.300 0.345 0.000 0.909 184 M CB 2.202 35.099 32.600 0.494 0.000 1.661 184 M HN 0.458 nan 8.290 nan 0.000 0.452 185 N N 1.608 120.510 118.700 0.337 0.000 2.240 185 N HA 0.350 5.107 4.740 0.029 0.000 0.302 185 N C -1.893 173.873 175.510 0.428 0.000 1.106 185 N CA -0.466 52.786 53.050 0.337 0.000 0.778 185 N CB 1.955 40.615 38.487 0.287 0.000 1.431 185 N HN 0.725 nan 8.380 nan 0.000 0.479 186 Y N 1.853 122.303 120.300 0.250 0.000 2.620 186 Y HA -0.049 4.517 4.550 0.028 0.000 0.330 186 Y C 1.478 177.394 175.900 0.026 0.000 1.186 186 Y CA 0.244 58.438 58.100 0.155 0.000 1.467 186 Y CB 0.525 39.066 38.460 0.135 0.000 1.262 186 Y HN 0.582 nan 8.280 nan 0.000 0.550 187 E N 2.493 122.516 120.200 -0.295 0.000 2.097 187 E HA -0.293 4.075 4.350 0.029 0.000 0.196 187 E C 1.788 177.876 176.600 -0.854 0.000 1.000 187 E CA 2.194 58.193 56.400 -0.668 0.000 0.804 187 E CB 0.004 29.178 29.700 -0.876 0.000 0.740 187 E HN 0.769 nan 8.360 nan 0.000 0.454 188 Q N 0.337 119.476 119.800 -1.101 0.000 2.124 188 Q HA -0.153 4.204 4.340 0.029 0.000 0.202 188 Q C 1.570 177.417 176.000 -0.254 0.000 0.977 188 Q CA 1.564 56.960 55.803 -0.678 0.000 0.850 188 Q CB -0.000 28.383 28.738 -0.591 0.000 0.901 188 Q HN 0.303 nan 8.270 nan 0.000 0.429 189 D N -0.279 120.054 120.400 -0.111 0.000 2.149 189 D HA -0.067 4.590 4.640 0.029 0.000 0.201 189 D C 1.828 178.165 176.300 0.061 0.000 0.972 189 D CA 0.722 54.730 54.000 0.013 0.000 0.835 189 D CB -0.053 40.802 40.800 0.091 0.000 0.966 189 D HN 0.265 nan 8.370 nan 0.000 0.476 190 I N 1.341 121.982 120.570 0.118 0.000 2.208 190 I HA -0.206 3.982 4.170 0.029 0.000 0.245 190 I C 2.547 178.774 176.117 0.184 0.000 1.097 190 I CA 1.429 62.892 61.300 0.272 0.000 1.363 190 I CB -0.423 37.697 38.000 0.200 0.000 1.051 190 I HN 0.021 nan 8.210 nan 0.000 0.413 191 G N 0.800 109.602 108.800 0.004 0.000 2.421 191 G HA2 -0.255 3.722 3.960 0.029 0.000 0.216 191 G HA3 -0.255 3.722 3.960 0.029 0.000 0.216 191 G C 1.630 176.540 174.900 0.016 0.000 1.171 191 G CA 0.590 45.689 45.100 -0.002 0.000 0.775 191 G HN 0.246 nan 8.290 nan 0.000 0.543 192 L N -0.720 120.490 121.223 -0.022 0.000 2.027 192 L HA 0.085 4.442 4.340 0.029 0.000 0.206 192 L C 2.623 179.426 176.870 -0.111 0.000 1.074 192 L CA 1.534 56.318 54.840 -0.094 0.000 0.745 192 L CB -0.624 41.333 42.059 -0.170 0.000 0.898 192 L HN 0.299 nan 8.230 nan 0.000 0.433 193 Y N -0.418 119.791 120.300 -0.152 0.000 2.274 193 Y HA -0.236 4.331 4.550 0.028 0.000 0.290 193 Y C 2.541 178.520 175.900 0.132 0.000 1.145 193 Y CA 1.943 59.981 58.100 -0.103 0.000 1.203 193 Y CB -0.725 37.520 38.460 -0.359 0.000 0.984 193 Y HN 0.197 nan 8.280 nan 0.000 0.533 194 T N 0.320 115.099 114.554 0.376 0.000 2.746 194 T HA -0.162 4.205 4.350 0.029 0.000 0.267 194 T C 1.851 176.683 174.700 0.220 0.000 1.039 194 T CA 1.384 63.734 62.100 0.417 0.000 1.142 194 T CB -0.246 68.867 68.868 0.408 0.000 0.866 194 T HN 0.134 nan 8.240 nan 0.000 0.444 195 I N 1.270 121.895 120.570 0.091 0.000 2.252 195 I HA -0.091 4.096 4.170 0.029 0.000 0.245 195 I C 2.350 178.457 176.117 -0.016 0.000 1.102 195 I CA 1.275 62.571 61.300 -0.006 0.000 1.385 195 I CB -0.960 37.006 38.000 -0.056 0.000 1.064 195 I HN 0.195 nan 8.210 nan 0.000 0.414 196 K N 0.947 121.323 120.400 -0.041 0.000 2.009 196 K HA -0.138 4.199 4.320 0.029 0.000 0.210 196 K C 2.127 178.789 176.600 0.103 0.000 1.049 196 K CA 1.790 58.013 56.287 -0.107 0.000 0.929 196 K CB -1.006 31.219 32.500 -0.457 0.000 0.714 196 K HN 0.433 nan 8.250 nan 0.000 0.440 197 V N -0.999 119.059 119.914 0.240 0.000 2.626 197 V HA -0.008 4.129 4.120 0.029 0.000 0.252 197 V C 2.266 178.457 176.094 0.161 0.000 1.067 197 V CA 1.640 64.105 62.300 0.274 0.000 1.081 197 V CB -1.061 30.968 31.823 0.343 0.000 0.686 197 V HN 0.156 nan 8.190 nan 0.000 0.468 198 A N 1.420 124.314 122.820 0.122 0.000 2.125 198 A HA -0.082 4.255 4.320 0.029 0.000 0.219 198 A C 2.280 179.886 177.584 0.038 0.000 1.156 198 A CA 2.229 54.308 52.037 0.071 0.000 0.671 198 A CB -0.796 18.233 19.000 0.048 0.000 0.794 198 A HN 0.880 nan 8.150 nan 0.000 0.459 199 T N -4.383 110.198 114.554 0.045 0.000 3.043 199 T HA 0.150 4.518 4.350 0.029 0.000 0.272 199 T C 0.062 174.803 174.700 0.069 0.000 0.990 199 T CA 0.108 62.237 62.100 0.048 0.000 0.897 199 T CB -0.042 68.863 68.868 0.062 0.000 1.111 199 T HN 0.174 nan 8.240 nan 0.000 0.529 200 D N 2.866 123.325 120.400 0.098 0.000 2.317 200 D HA 0.256 4.913 4.640 0.029 0.000 0.252 200 D C -1.651 174.686 176.300 0.063 0.000 1.174 200 D CA -2.114 51.956 54.000 0.118 0.000 0.866 200 D CB 2.007 42.933 40.800 0.210 0.000 1.127 200 D HN 0.007 nan 8.370 nan 0.000 0.467 201 P HA -0.082 nan 4.420 nan 0.000 0.219 201 P C 1.004 178.300 177.300 -0.007 0.000 1.146 201 P CA 0.962 64.067 63.100 0.007 0.000 0.808 201 P CB 0.253 31.958 31.700 0.008 0.000 0.779 202 R N -0.785 119.720 120.500 0.008 0.000 2.293 202 R HA 0.050 4.407 4.340 0.029 0.000 0.219 202 R C 1.685 177.977 176.300 -0.014 0.000 1.091 202 R CA 1.124 57.219 56.100 -0.009 0.000 1.004 202 R CB -0.428 29.865 30.300 -0.012 0.000 0.865 202 R HN 0.163 nan 8.270 nan 0.000 0.469 203 A N 0.474 123.293 122.820 -0.001 0.000 2.390 203 A HA 0.126 4.463 4.320 0.029 0.000 0.232 203 A C 0.339 177.872 177.584 -0.086 0.000 1.233 203 A CA -0.479 51.551 52.037 -0.010 0.000 0.907 203 A CB 0.307 19.343 19.000 0.060 0.000 0.967 203 A HN 0.145 nan 8.150 nan 0.000 0.512 204 L N 1.194 122.353 121.223 -0.107 0.000 2.534 204 L HA 0.166 4.523 4.340 0.029 0.000 0.271 204 L C -0.202 176.468 176.870 -0.334 0.000 1.178 204 L CA 0.650 55.375 54.840 -0.191 0.000 0.907 204 L CB -0.810 41.167 42.059 -0.135 0.000 1.164 204 L HN 0.445 nan 8.230 nan 0.000 0.482 205 N N 3.538 121.853 118.700 -0.643 0.000 2.740 205 N HA -0.216 4.541 4.740 0.029 0.000 0.248 205 N C -0.456 174.663 175.510 -0.652 0.000 1.062 205 N CA 0.916 53.248 53.050 -1.196 0.000 0.704 205 N CB -0.798 37.213 38.487 -0.793 0.000 0.968 205 N HN 0.715 nan 8.380 nan 0.000 0.547 206 R N -1.089 119.183 120.500 -0.379 0.000 2.855 206 R HA 0.634 4.991 4.340 0.029 0.000 0.266 206 R C -0.477 175.818 176.300 -0.008 0.000 1.034 206 R CA -0.895 55.141 56.100 -0.107 0.000 0.944 206 R CB 1.596 31.851 30.300 -0.074 0.000 1.219 206 R HN -0.098 nan 8.270 nan 0.000 0.474 207 V N 2.186 122.139 119.914 0.064 0.000 2.432 207 V HA 0.265 4.402 4.120 0.029 0.000 0.275 207 V C -0.308 175.829 176.094 0.071 0.000 1.043 207 V CA -0.446 61.920 62.300 0.109 0.000 0.925 207 V CB 1.521 33.415 31.823 0.118 0.000 0.985 207 V HN 0.372 nan 8.190 nan 0.000 0.466 208 V N 7.133 127.088 119.914 0.067 0.000 2.417 208 V HA 0.525 4.663 4.120 0.029 0.000 0.291 208 V C -0.154 175.969 176.094 0.048 0.000 1.024 208 V CA -0.410 61.942 62.300 0.087 0.000 0.861 208 V CB 1.748 33.663 31.823 0.153 0.000 0.985 208 V HN 0.660 nan 8.190 nan 0.000 0.436 209 I N 4.549 125.190 120.570 0.118 0.000 2.474 209 I HA 0.423 4.610 4.170 0.029 0.000 0.294 209 I C -1.162 175.124 176.117 0.281 0.000 1.005 209 I CA -0.806 60.584 61.300 0.150 0.000 1.113 209 I CB 1.936 40.133 38.000 0.327 0.000 1.289 209 I HN 0.448 nan 8.210 nan 0.000 0.436 210 Y N 5.476 125.818 120.300 0.070 0.000 2.594 210 Y HA 0.386 4.953 4.550 0.028 0.000 0.342 210 Y C 0.405 176.191 175.900 -0.192 0.000 1.010 210 Y CA -0.960 57.059 58.100 -0.134 0.000 1.270 210 Y CB 0.184 38.572 38.460 -0.120 0.000 1.125 210 Y HN 0.432 nan 8.280 nan 0.000 0.513 211 R N 4.848 125.338 120.500 -0.017 0.000 2.653 211 R HA 0.269 4.627 4.340 0.029 0.000 0.269 211 R C -3.052 173.207 176.300 -0.069 0.000 1.603 211 R CA -1.588 54.513 56.100 0.001 0.000 1.671 211 R CB 0.764 31.190 30.300 0.210 0.000 1.300 211 R HN 0.264 nan 8.270 nan 0.000 0.668 212 P HA 0.001 nan 4.420 nan 0.000 0.271 212 P C 0.624 177.893 177.300 -0.051 0.000 1.216 212 P CA 0.215 63.230 63.100 -0.140 0.000 0.771 212 P CB 1.535 33.113 31.700 -0.205 0.000 0.864 213 S N 1.293 116.991 115.700 -0.003 0.000 2.469 213 S HA -0.142 4.345 4.470 0.029 0.000 0.238 213 S C 1.456 176.051 174.600 -0.009 0.000 0.998 213 S CA 1.612 59.813 58.200 0.001 0.000 0.957 213 S CB -1.574 61.637 63.200 0.018 0.000 0.764 213 S HN 0.632 nan 8.310 nan 0.000 0.514 214 T N -1.565 112.991 114.554 0.003 0.000 3.148 214 T HA 0.225 4.593 4.350 0.029 0.000 0.253 214 T C 0.554 175.252 174.700 -0.003 0.000 1.134 214 T CA 0.261 62.368 62.100 0.011 0.000 1.051 214 T CB -0.439 68.454 68.868 0.041 0.000 0.959 214 T HN 0.398 nan 8.240 nan 0.000 0.525 215 N N 0.617 119.302 118.700 -0.025 0.000 2.338 215 N HA 0.419 5.177 4.740 0.029 0.000 0.251 215 N C -0.960 174.500 175.510 -0.083 0.000 1.199 215 N CA -0.274 52.758 53.050 -0.031 0.000 0.879 215 N CB 0.495 38.974 38.487 -0.012 0.000 1.159 215 N HN 0.477 nan 8.380 nan 0.000 0.514 216 I N 0.881 121.382 120.570 -0.115 0.000 2.354 216 I HA 0.493 4.680 4.170 0.029 0.000 0.292 216 I C -0.404 175.564 176.117 -0.250 0.000 0.989 216 I CA -0.605 60.586 61.300 -0.181 0.000 1.188 216 I CB 1.414 39.337 38.000 -0.127 0.000 1.342 216 I HN -0.031 nan 8.210 nan 0.000 0.457 217 I N 4.148 124.446 120.570 -0.454 0.000 3.229 217 I HA 0.421 4.609 4.170 0.029 0.000 0.313 217 I C -0.741 175.028 176.117 -0.579 0.000 1.317 217 I CA -0.247 60.786 61.300 -0.445 0.000 0.940 217 I CB 2.779 40.538 38.000 -0.402 0.000 1.315 217 I HN 0.662 nan 8.210 nan 0.000 0.484 218 T N -0.506 113.887 114.554 -0.268 0.000 2.942 218 T HA 0.415 4.782 4.350 0.029 0.000 0.289 218 T C 0.419 175.187 174.700 0.112 0.000 1.044 218 T CA -0.505 61.575 62.100 -0.033 0.000 1.023 218 T CB 1.859 70.742 68.868 0.024 0.000 1.123 218 T HN 0.696 nan 8.240 nan 0.000 0.512 219 Q N -0.097 119.864 119.800 0.269 0.000 2.096 219 Q HA -0.041 4.316 4.340 0.029 0.000 0.204 219 Q C 2.147 178.179 176.000 0.053 0.000 0.982 219 Q CA 1.580 57.479 55.803 0.160 0.000 0.850 219 Q CB -0.518 28.250 28.738 0.051 0.000 0.901 219 Q HN 0.640 nan 8.270 nan 0.000 0.422 220 L N 0.455 121.708 121.223 0.050 0.000 2.083 220 L HA -0.192 4.166 4.340 0.029 0.000 0.209 220 L C 2.148 179.040 176.870 0.037 0.000 1.083 220 L CA 1.199 56.061 54.840 0.037 0.000 0.752 220 L CB -0.400 41.692 42.059 0.055 0.000 0.899 220 L HN 0.260 nan 8.230 nan 0.000 0.433 221 E N 0.005 120.220 120.200 0.026 0.000 2.106 221 E HA -0.229 4.138 4.350 0.029 0.000 0.192 221 E C 2.108 178.725 176.600 0.027 0.000 0.984 221 E CA 0.839 57.248 56.400 0.015 0.000 0.806 221 E CB -0.123 29.565 29.700 -0.019 0.000 0.750 221 E HN 0.243 nan 8.360 nan 0.000 0.458 222 L N 1.309 122.546 121.223 0.024 0.000 2.046 222 L HA -0.156 4.201 4.340 0.029 0.000 0.208 222 L C 2.041 178.955 176.870 0.075 0.000 1.077 222 L CA 1.536 56.399 54.840 0.039 0.000 0.747 222 L CB -0.243 41.849 42.059 0.054 0.000 0.896 222 L HN 0.096 nan 8.230 nan 0.000 0.432 223 I N -1.242 119.361 120.570 0.055 0.000 2.179 223 I HA -0.300 3.887 4.170 0.029 0.000 0.242 223 I C 2.400 178.620 176.117 0.173 0.000 1.088 223 I CA 1.379 62.736 61.300 0.094 0.000 1.357 223 I CB -0.456 37.560 38.000 0.027 0.000 1.051 223 I HN 0.214 nan 8.210 nan 0.000 0.409 224 S N 0.481 116.250 115.700 0.115 0.000 2.359 224 S HA -0.182 4.305 4.470 0.029 0.000 0.224 224 S C 2.058 176.724 174.600 0.110 0.000 1.035 224 S CA 1.352 59.613 58.200 0.102 0.000 1.018 224 S CB -0.289 62.950 63.200 0.064 0.000 0.876 224 S HN 0.374 nan 8.310 nan 0.000 0.448 225 R N -0.156 120.413 120.500 0.116 0.000 2.092 225 R HA -0.059 4.298 4.340 0.029 0.000 0.231 225 R C 2.221 178.634 176.300 0.188 0.000 1.119 225 R CA 1.258 57.430 56.100 0.120 0.000 0.970 225 R CB -0.283 30.079 30.300 0.103 0.000 0.864 225 R HN 0.593 nan 8.270 nan 0.000 0.440 226 W N 2.256 123.570 121.300 0.023 0.000 2.358 226 W HA -0.187 4.486 4.660 0.022 0.000 0.303 226 W C 1.133 177.712 176.519 0.100 0.000 1.208 226 W CA 1.306 58.675 57.345 0.040 0.000 1.274 226 W CB 0.074 29.536 29.460 0.003 0.000 1.138 226 W HN 0.160 nan 8.180 nan 0.000 0.515 227 E N 0.527 120.804 120.200 0.130 0.000 2.085 227 E HA -0.265 4.102 4.350 0.029 0.000 0.194 227 E C 1.899 178.433 176.600 -0.111 0.000 0.994 227 E CA 1.519 57.923 56.400 0.006 0.000 0.801 227 E CB -0.181 29.578 29.700 0.100 0.000 0.743 227 E HN 0.035 nan 8.360 nan 0.000 0.453 228 K N 0.896 121.265 120.400 -0.051 0.000 2.097 228 K HA -0.061 4.276 4.320 0.029 0.000 0.205 228 K C 1.899 178.433 176.600 -0.110 0.000 1.050 228 K CA 0.892 57.142 56.287 -0.063 0.000 0.938 228 K CB 0.002 32.493 32.500 -0.016 0.000 0.718 228 K HN -0.077 nan 8.250 nan 0.000 0.442 229 K N 0.576 120.890 120.400 -0.143 0.000 2.057 229 K HA -0.038 4.299 4.320 0.029 0.000 0.207 229 K C 1.964 178.377 176.600 -0.312 0.000 1.049 229 K CA 1.416 57.589 56.287 -0.190 0.000 0.931 229 K CB -0.138 32.270 32.500 -0.154 0.000 0.714 229 K HN 0.417 nan 8.250 nan 0.000 0.440 230 I N -3.749 116.527 120.570 -0.490 0.000 3.956 230 I HA 0.303 4.491 4.170 0.029 0.000 0.333 230 I C 0.678 176.625 176.117 -0.282 0.000 1.302 230 I CA 0.327 61.358 61.300 -0.448 0.000 1.122 230 I CB 0.203 37.789 38.000 -0.690 0.000 1.013 230 I HN 0.102 nan 8.210 nan 0.000 0.405 231 G N 2.517 111.176 108.800 -0.234 0.000 2.246 231 G HA2 -0.318 3.660 3.960 0.029 0.000 0.273 231 G HA3 -0.318 3.660 3.960 0.029 0.000 0.273 231 G C -0.068 174.712 174.900 -0.201 0.000 1.055 231 G CA 0.660 45.656 45.100 -0.173 0.000 0.851 231 G HN 0.706 nan 8.290 nan 0.000 0.500 232 K N -0.659 119.580 120.400 -0.269 0.000 2.469 232 K HA 0.641 4.978 4.320 0.029 0.000 0.254 232 K C -0.684 175.644 176.600 -0.454 0.000 0.939 232 K CA -1.155 54.906 56.287 -0.377 0.000 0.812 232 K CB 1.166 33.373 32.500 -0.488 0.000 1.301 232 K HN -0.048 nan 8.250 nan 0.000 0.433 233 K N 2.724 122.851 120.400 -0.455 0.000 2.207 233 K HA 0.440 4.778 4.320 0.029 0.000 0.255 233 K C -0.917 175.395 176.600 -0.480 0.000 0.941 233 K CA -0.448 55.643 56.287 -0.327 0.000 0.825 233 K CB 0.858 33.269 32.500 -0.149 0.000 1.119 233 K HN 0.395 nan 8.250 nan 0.000 0.430 234 F N 0.534 120.480 119.950 -0.007 0.000 2.538 234 F HA 0.400 4.941 4.527 0.024 0.000 0.325 234 F C 0.786 176.578 175.800 -0.014 0.000 1.066 234 F CA -0.926 57.070 58.000 -0.007 0.000 0.946 234 F CB 1.548 40.550 39.000 0.003 0.000 1.199 234 F HN 0.204 nan 8.300 nan 0.000 0.473 235 K N 2.704 123.209 120.400 0.176 0.000 2.262 235 K HA 0.267 4.604 4.320 0.029 0.000 0.282 235 K C -0.840 175.801 176.600 0.067 0.000 1.066 235 K CA -0.496 55.845 56.287 0.090 0.000 0.901 235 K CB 0.464 32.998 32.500 0.055 0.000 1.089 235 K HN 0.576 nan 8.250 nan 0.000 0.476 236 K N 5.156 125.582 120.400 0.044 0.000 2.316 236 K HA 0.224 4.561 4.320 0.029 0.000 0.289 236 K C -0.345 176.233 176.600 -0.037 0.000 1.070 236 K CA -0.080 56.185 56.287 -0.038 0.000 0.928 236 K CB 0.753 33.226 32.500 -0.045 0.000 1.039 236 K HN 0.522 nan 8.250 nan 0.000 0.480 237 I N 4.475 124.973 120.570 -0.120 0.000 2.330 237 I HA 0.132 4.319 4.170 0.029 0.000 0.286 237 I C 0.253 176.274 176.117 -0.160 0.000 1.025 237 I CA -0.649 60.606 61.300 -0.075 0.000 1.197 237 I CB 0.586 38.541 38.000 -0.074 0.000 1.358 237 I HN 0.472 nan 8.210 nan 0.000 0.467 238 H N 5.493 124.509 119.070 -0.089 0.000 2.548 238 H HA 0.306 4.880 4.556 0.030 0.000 0.331 238 H C -0.543 174.736 175.328 -0.081 0.000 1.093 238 H CA -0.411 55.579 56.048 -0.097 0.000 1.367 238 H CB 2.279 32.010 29.762 -0.051 0.000 1.455 238 H HN 0.217 nan 8.280 nan 0.000 0.519 239 V N 6.592 126.510 119.914 0.006 0.000 2.313 239 V HA 0.133 4.270 4.120 0.029 0.000 0.278 239 V C -1.907 174.248 176.094 0.101 0.000 1.017 239 V CA -1.753 60.571 62.300 0.040 0.000 0.823 239 V CB 0.991 32.835 31.823 0.035 0.000 1.010 239 V HN 0.654 nan 8.190 nan 0.000 0.443 240 P HA -0.013 nan 4.420 nan 0.000 0.266 240 P C 0.873 178.239 177.300 0.110 0.000 1.193 240 P CA 0.213 63.367 63.100 0.089 0.000 0.770 240 P CB 1.162 32.897 31.700 0.058 0.000 0.836 241 E N 2.305 122.572 120.200 0.112 0.000 2.058 241 E HA -0.265 4.102 4.350 0.029 0.000 0.194 241 E C 1.599 178.283 176.600 0.140 0.000 0.997 241 E CA 1.468 57.956 56.400 0.147 0.000 0.801 241 E CB -0.155 29.622 29.700 0.128 0.000 0.746 241 E HN 0.542 nan 8.360 nan 0.000 0.450 242 E N 0.622 120.878 120.200 0.093 0.000 2.147 242 E HA -0.300 4.067 4.350 0.029 0.000 0.199 242 E C 1.942 178.578 176.600 0.059 0.000 1.005 242 E CA 1.719 58.159 56.400 0.066 0.000 0.810 242 E CB -0.366 29.361 29.700 0.045 0.000 0.736 242 E HN 0.286 nan 8.360 nan 0.000 0.460 243 E N 1.175 121.416 120.200 0.069 0.000 2.072 243 E HA -0.114 4.253 4.350 0.029 0.000 0.191 243 E C 2.147 178.792 176.600 0.074 0.000 0.985 243 E CA 0.924 57.363 56.400 0.064 0.000 0.801 243 E CB -0.155 29.586 29.700 0.068 0.000 0.750 243 E HN 0.257 nan 8.360 nan 0.000 0.452 244 I N 0.399 121.037 120.570 0.112 0.000 2.226 244 I HA -0.209 3.978 4.170 0.029 0.000 0.245 244 I C 2.300 178.452 176.117 0.057 0.000 1.100 244 I CA 0.798 62.173 61.300 0.124 0.000 1.374 244 I CB -1.103 37.027 38.000 0.216 0.000 1.057 244 I HN 0.077 nan 8.210 nan 0.000 0.413 245 V N 1.347 121.283 119.914 0.036 0.000 2.343 245 V HA -0.235 3.902 4.120 0.029 0.000 0.247 245 V C 2.848 178.919 176.094 -0.037 0.000 1.051 245 V CA 1.671 63.938 62.300 -0.055 0.000 1.036 245 V CB -1.157 30.632 31.823 -0.058 0.000 0.654 245 V HN 0.445 nan 8.190 nan 0.000 0.451 246 A N 0.008 122.825 122.820 -0.005 0.000 1.908 246 A HA -0.199 4.139 4.320 0.029 0.000 0.218 246 A C 2.227 179.806 177.584 -0.008 0.000 1.181 246 A CA 1.969 54.003 52.037 -0.005 0.000 0.627 246 A CB -0.607 18.398 19.000 0.009 0.000 0.818 246 A HN 0.508 nan 8.150 nan 0.000 0.445 247 L N -0.068 121.155 121.223 0.001 0.000 2.042 247 L HA -0.209 4.148 4.340 0.029 0.000 0.210 247 L C 2.979 179.835 176.870 -0.023 0.000 1.076 247 L CA 1.970 56.809 54.840 -0.001 0.000 0.749 247 L CB -1.177 40.891 42.059 0.016 0.000 0.893 247 L HN 0.677 nan 8.230 nan 0.000 0.432 248 T N -3.073 111.457 114.554 -0.041 0.000 2.977 248 T HA -0.172 4.195 4.350 0.029 0.000 0.271 248 T C 1.642 176.309 174.700 -0.055 0.000 1.105 248 T CA 1.060 63.122 62.100 -0.063 0.000 1.116 248 T CB -0.147 68.665 68.868 -0.092 0.000 0.878 248 T HN 0.369 nan 8.240 nan 0.000 0.509 249 K N 0.717 121.092 120.400 -0.043 0.000 2.308 249 K HA 0.102 4.439 4.320 0.029 0.000 0.197 249 K C 2.424 179.009 176.600 -0.025 0.000 1.049 249 K CA 0.942 57.208 56.287 -0.036 0.000 0.991 249 K CB 0.240 32.721 32.500 -0.033 0.000 0.836 249 K HN 0.714 nan 8.250 nan 0.000 0.500 250 E N 0.679 120.867 120.200 -0.020 0.000 2.290 250 E HA 0.082 4.449 4.350 0.029 0.000 0.197 250 E C 0.399 176.992 176.600 -0.011 0.000 0.948 250 E CA -0.107 56.285 56.400 -0.012 0.000 0.895 250 E CB 0.034 29.731 29.700 -0.006 0.000 0.865 250 E HN 0.035 nan 8.360 nan 0.000 0.486 251 L N 2.984 124.199 121.223 -0.013 0.000 2.426 251 L HA 0.282 4.639 4.340 0.029 0.000 0.271 251 L C -2.079 174.780 176.870 -0.018 0.000 1.169 251 L CA -2.041 52.792 54.840 -0.011 0.000 0.836 251 L CB 0.255 42.307 42.059 -0.011 0.000 1.112 251 L HN -0.067 nan 8.230 nan 0.000 0.465 252 P HA 0.066 nan 4.420 nan 0.000 0.274 252 P C -0.908 176.381 177.300 -0.019 0.000 1.260 252 P CA -0.498 62.596 63.100 -0.011 0.000 0.793 252 P CB 0.509 32.208 31.700 -0.001 0.000 1.048 253 E N 1.216 121.406 120.200 -0.016 0.000 2.231 253 E HA 0.173 4.540 4.350 0.029 0.000 0.277 253 E C -1.561 175.043 176.600 0.006 0.000 0.999 253 E CA -1.956 54.432 56.400 -0.020 0.000 0.827 253 E CB 0.694 30.382 29.700 -0.020 0.000 1.101 253 E HN 0.320 nan 8.360 nan 0.000 0.393 254 P HA 0.081 nan 4.420 nan 0.000 0.257 254 P C 0.064 177.341 177.300 -0.039 0.000 1.281 254 P CA 0.197 63.298 63.100 0.002 0.000 0.826 254 P CB 0.497 32.262 31.700 0.109 0.000 1.237 255 E N 1.860 122.052 120.200 -0.013 0.000 2.160 255 E HA -0.189 4.179 4.350 0.029 0.000 0.195 255 E C 1.678 178.241 176.600 -0.061 0.000 0.991 255 E CA 1.598 57.989 56.400 -0.015 0.000 0.810 255 E CB -0.590 29.113 29.700 0.005 0.000 0.742 255 E HN 0.455 nan 8.360 nan 0.000 0.466 256 N N 0.230 118.879 118.700 -0.085 0.000 2.463 256 N HA -0.063 4.695 4.740 0.029 0.000 0.181 256 N C 1.472 176.869 175.510 -0.188 0.000 1.078 256 N CA 0.593 53.579 53.050 -0.107 0.000 0.902 256 N CB -0.316 38.121 38.487 -0.084 0.000 0.970 256 N HN 0.235 nan 8.380 nan 0.000 0.451 257 I N 0.792 121.187 120.570 -0.291 0.000 2.202 257 I HA -0.096 4.091 4.170 0.029 0.000 0.242 257 I C -0.623 175.142 176.117 -0.587 0.000 1.091 257 I CA 1.000 62.004 61.300 -0.494 0.000 1.368 257 I CB -1.296 36.232 38.000 -0.787 0.000 1.058 257 I HN 0.064 nan 8.210 nan 0.000 0.410 258 P HA -0.155 nan 4.420 nan 0.000 0.216 258 P C 1.807 178.946 177.300 -0.268 0.000 1.150 258 P CA 1.312 64.192 63.100 -0.366 0.000 0.837 258 P CB 0.012 31.638 31.700 -0.124 0.000 0.786 259 I N -0.405 120.051 120.570 -0.191 0.000 2.252 259 I HA -0.173 4.015 4.170 0.029 0.000 0.245 259 I C 2.204 178.233 176.117 -0.147 0.000 1.102 259 I CA 1.591 62.816 61.300 -0.125 0.000 1.385 259 I CB -1.879 36.084 38.000 -0.062 0.000 1.064 259 I HN -0.082 nan 8.210 nan 0.000 0.414 260 A N 0.964 123.668 122.820 -0.193 0.000 1.933 260 A HA -0.145 4.192 4.320 0.029 0.000 0.218 260 A C 2.381 179.811 177.584 -0.256 0.000 1.175 260 A CA 1.258 53.194 52.037 -0.167 0.000 0.628 260 A CB -0.681 18.236 19.000 -0.137 0.000 0.814 260 A HN 0.373 nan 8.150 nan 0.000 0.444 261 I N -0.364 119.908 120.570 -0.497 0.000 2.252 261 I HA -0.241 3.946 4.170 0.029 0.000 0.245 261 I C 2.312 178.134 176.117 -0.492 0.000 1.102 261 I CA 1.007 61.859 61.300 -0.747 0.000 1.385 261 I CB -0.325 37.176 38.000 -0.831 0.000 1.064 261 I HN 0.293 nan 8.210 nan 0.000 0.414 262 L N -0.117 120.905 121.223 -0.334 0.000 2.079 262 L HA -0.280 4.077 4.340 0.029 0.000 0.210 262 L C 2.776 179.543 176.870 -0.171 0.000 1.081 262 L CA 1.369 56.065 54.840 -0.240 0.000 0.752 262 L CB -0.996 40.873 42.059 -0.317 0.000 0.896 262 L HN 0.426 nan 8.230 nan 0.000 0.433 263 H N -0.412 118.547 119.070 -0.185 0.000 2.321 263 H HA -0.237 4.336 4.556 0.029 0.000 0.300 263 H C 2.443 177.691 175.328 -0.133 0.000 1.087 263 H CA 2.181 58.171 56.048 -0.096 0.000 1.319 263 H CB -0.128 29.596 29.762 -0.064 0.000 1.379 263 H HN 0.467 nan 8.280 nan 0.000 0.501 264 C N 0.758 120.042 119.300 -0.027 0.000 2.413 264 C HA -0.115 4.362 4.460 0.029 0.000 0.277 264 C C 3.063 177.897 174.990 -0.261 0.000 1.228 264 C CA 1.110 60.091 59.018 -0.062 0.000 1.731 264 C CB -1.323 26.414 27.740 -0.004 0.000 2.042 264 C HN 0.544 nan 8.230 nan 0.000 0.468 265 L N -0.836 120.054 121.223 -0.555 0.000 2.095 265 L HA 0.077 4.434 4.340 0.029 0.000 0.204 265 L C 1.981 178.322 176.870 -0.882 0.000 1.080 265 L CA 1.393 55.684 54.840 -0.916 0.000 0.759 265 L CB -0.565 40.468 42.059 -1.710 0.000 0.914 265 L HN 0.255 nan 8.230 nan 0.000 0.439 266 F N -1.532 118.261 119.950 -0.262 0.000 2.678 266 F HA 0.248 4.793 4.527 0.030 0.000 0.305 266 F C 1.743 177.486 175.800 -0.094 0.000 1.090 266 F CA 0.038 57.938 58.000 -0.167 0.000 1.272 266 F CB -0.026 38.861 39.000 -0.188 0.000 1.060 266 F HN -0.106 nan 8.300 nan 0.000 0.576 267 I N -0.953 119.564 120.570 -0.088 0.000 3.570 267 I HA 0.009 4.196 4.170 0.029 0.000 0.270 267 I C 1.702 177.692 176.117 -0.210 0.000 1.162 267 I CA 0.483 61.676 61.300 -0.178 0.000 1.413 267 I CB 0.118 37.861 38.000 -0.429 0.000 1.437 267 I HN -0.147 nan 8.210 nan 0.000 0.457 268 D N 1.202 121.431 120.400 -0.285 0.000 2.277 268 D HA -0.020 4.637 4.640 0.029 0.000 0.208 268 D C 1.395 177.653 176.300 -0.070 0.000 0.962 268 D CA 1.179 55.099 54.000 -0.134 0.000 0.865 268 D CB 0.099 40.868 40.800 -0.053 0.000 0.939 268 D HN 0.361 nan 8.370 nan 0.000 0.510 269 G N -0.215 108.535 108.800 -0.084 0.000 2.295 269 G HA2 -0.263 3.714 3.960 0.029 0.000 0.287 269 G HA3 -0.263 3.714 3.960 0.029 0.000 0.287 269 G C 1.124 175.996 174.900 -0.047 0.000 1.055 269 G CA 0.702 45.776 45.100 -0.043 0.000 0.922 269 G HN 0.564 nan 8.290 nan 0.000 0.503 270 A N -0.334 122.453 122.820 -0.055 0.000 2.024 270 A HA 0.049 4.386 4.320 0.029 0.000 0.220 270 A C 2.596 180.210 177.584 0.049 0.000 1.164 270 A CA 2.701 54.743 52.037 0.008 0.000 0.643 270 A CB -0.620 18.389 19.000 0.014 0.000 0.806 270 A HN 1.709 nan 8.150 nan 0.000 0.451 271 T N -4.679 109.867 114.554 -0.013 0.000 3.113 271 T HA 0.160 4.527 4.350 0.029 0.000 0.256 271 T C 1.076 175.681 174.700 -0.158 0.000 1.131 271 T CA 0.947 63.051 62.100 0.007 0.000 1.074 271 T CB -0.007 68.866 68.868 0.008 0.000 0.944 271 T HN 0.217 nan 8.240 nan 0.000 0.516 272 M N 1.445 120.930 119.600 -0.193 0.000 2.410 272 M HA 0.313 4.810 4.480 0.029 0.000 0.376 272 M C 1.405 177.518 176.300 -0.312 0.000 1.051 272 M CA 0.122 55.232 55.300 -0.318 0.000 0.949 272 M CB 0.442 32.936 32.600 -0.177 0.000 1.577 272 M HN 0.450 nan 8.290 nan 0.000 0.560 273 S N -0.015 115.558 115.700 -0.212 0.000 2.631 273 S HA 0.122 4.609 4.470 0.029 0.000 0.217 273 S C 0.121 174.696 174.600 -0.042 0.000 0.958 273 S CA -0.329 57.817 58.200 -0.090 0.000 0.920 273 S CB -0.670 62.536 63.200 0.009 0.000 0.776 273 S HN 0.441 nan 8.310 nan 0.000 0.517 274 Y N -1.407 118.821 120.300 -0.120 0.000 2.609 274 Y HA 0.806 5.374 4.550 0.029 0.000 0.342 274 Y C -1.120 174.645 175.900 -0.225 0.000 1.058 274 Y CA -1.748 56.273 58.100 -0.132 0.000 1.055 274 Y CB 0.569 38.968 38.460 -0.102 0.000 1.292 274 Y HN -0.147 nan 8.280 nan 0.000 0.476 275 D N 1.278 121.684 120.400 0.009 0.000 2.217 275 D HA 0.283 4.940 4.640 0.029 0.000 0.248 275 D C -0.711 175.614 176.300 0.042 0.000 1.008 275 D CA -0.235 53.691 54.000 -0.124 0.000 0.914 275 D CB 1.378 42.156 40.800 -0.037 0.000 1.182 275 D HN 0.358 nan 8.370 nan 0.000 0.451 276 F N 1.055 121.102 119.950 0.162 0.000 2.553 276 F HA 0.076 4.620 4.527 0.028 0.000 0.356 276 F C 1.593 177.454 175.800 0.102 0.000 1.142 276 F CA 0.207 58.304 58.000 0.161 0.000 1.322 276 F CB 0.326 39.389 39.000 0.104 0.000 1.126 276 F HN -0.122 nan 8.300 nan 0.000 0.599 277 K N 1.628 122.205 120.400 0.294 0.000 2.109 277 K HA 0.155 4.492 4.320 0.029 0.000 0.243 277 K C 1.062 177.739 176.600 0.128 0.000 1.006 277 K CA -0.824 55.556 56.287 0.155 0.000 0.917 277 K CB 0.796 33.354 32.500 0.098 0.000 1.081 277 K HN 0.461 nan 8.250 nan 0.000 0.468 278 E N 1.116 121.365 120.200 0.081 0.000 2.070 278 E HA -0.192 4.176 4.350 0.029 0.000 0.197 278 E C 0.948 177.572 176.600 0.040 0.000 1.004 278 E CA 1.518 57.951 56.400 0.055 0.000 0.805 278 E CB -0.117 29.607 29.700 0.039 0.000 0.744 278 E HN 0.451 nan 8.360 nan 0.000 0.451 279 N N 1.442 120.166 118.700 0.039 0.000 2.398 279 N HA -0.022 4.735 4.740 0.029 0.000 0.188 279 N C -0.201 175.323 175.510 0.024 0.000 1.122 279 N CA 0.186 53.250 53.050 0.023 0.000 0.866 279 N CB 0.181 38.681 38.487 0.021 0.000 0.970 279 N HN 0.104 nan 8.380 nan 0.000 0.462 280 D N 0.481 120.910 120.400 0.047 0.000 2.362 280 D HA 0.130 4.787 4.640 0.029 0.000 0.242 280 D C 0.050 176.327 176.300 -0.037 0.000 1.132 280 D CA 0.189 54.217 54.000 0.048 0.000 0.907 280 D CB 1.813 42.703 40.800 0.151 0.000 1.195 280 D HN -0.245 nan 8.370 nan 0.000 0.429 281 V N 2.324 122.211 119.914 -0.045 0.000 2.443 281 V HA 0.127 4.264 4.120 0.029 0.000 0.293 281 V C 0.133 176.161 176.094 -0.111 0.000 1.021 281 V CA -0.765 61.486 62.300 -0.081 0.000 0.848 281 V CB 1.817 33.631 31.823 -0.016 0.000 0.998 281 V HN 0.377 nan 8.190 nan 0.000 0.424 282 E N 3.413 123.463 120.200 -0.250 0.000 2.081 282 E HA 0.434 4.801 4.350 0.029 0.000 0.281 282 E C 0.978 177.554 176.600 -0.040 0.000 0.986 282 E CA 0.058 56.319 56.400 -0.232 0.000 0.796 282 E CB 1.928 31.304 29.700 -0.540 0.000 1.085 282 E HN 0.761 nan 8.360 nan 0.000 0.398 283 A N 3.712 126.611 122.820 0.133 0.000 1.948 283 A HA -0.238 4.099 4.320 0.029 0.000 0.220 283 A C 2.060 179.759 177.584 0.192 0.000 1.177 283 A CA 2.187 54.354 52.037 0.215 0.000 0.636 283 A CB -0.544 18.692 19.000 0.394 0.000 0.815 283 A HN 0.677 nan 8.150 nan 0.000 0.449 284 S N -0.230 115.560 115.700 0.151 0.000 2.469 284 S HA -0.150 4.337 4.470 0.029 0.000 0.238 284 S C 1.707 176.395 174.600 0.148 0.000 0.998 284 S CA 1.902 60.239 58.200 0.229 0.000 0.957 284 S CB -1.180 62.112 63.200 0.154 0.000 0.764 284 S HN 0.862 nan 8.310 nan 0.000 0.514 285 T N -0.653 113.925 114.554 0.040 0.000 3.100 285 T HA 0.307 4.674 4.350 0.029 0.000 0.253 285 T C 1.601 176.250 174.700 -0.086 0.000 1.118 285 T CA 0.145 62.237 62.100 -0.014 0.000 1.058 285 T CB -0.478 68.358 68.868 -0.054 0.000 0.953 285 T HN 0.405 nan 8.240 nan 0.000 0.515 286 L N -0.914 120.194 121.223 -0.192 0.000 2.131 286 L HA 0.208 4.566 4.340 0.029 0.000 0.206 286 L C 0.053 176.505 176.870 -0.696 0.000 1.087 286 L CA 0.607 55.114 54.840 -0.555 0.000 0.767 286 L CB -0.172 41.294 42.059 -0.989 0.000 0.917 286 L HN 0.283 nan 8.230 nan 0.000 0.441 287 Y N -0.568 119.790 120.300 0.097 0.000 2.338 287 Y HA 0.294 4.861 4.550 0.029 0.000 0.328 287 Y C -1.621 174.299 175.900 0.033 0.000 0.965 287 Y CA -2.963 55.152 58.100 0.026 0.000 1.208 287 Y CB 0.331 38.751 38.460 -0.067 0.000 1.132 287 Y HN -0.151 nan 8.280 nan 0.000 0.469 288 P HA -0.161 nan 4.420 nan 0.000 0.226 288 P C 0.694 178.042 177.300 0.079 0.000 1.153 288 P CA 1.328 64.481 63.100 0.089 0.000 0.777 288 P CB 0.512 32.247 31.700 0.059 0.000 0.794 289 E N -0.048 120.198 120.200 0.078 0.000 2.474 289 E HA 0.057 4.425 4.350 0.029 0.000 0.194 289 E C 0.475 177.084 176.600 0.014 0.000 1.041 289 E CA 0.164 56.583 56.400 0.032 0.000 0.874 289 E CB -0.204 29.497 29.700 0.002 0.000 0.914 289 E HN 0.309 nan 8.360 nan 0.000 0.498 290 L N 0.828 122.077 121.223 0.044 0.000 2.309 290 L HA 0.536 4.894 4.340 0.029 0.000 0.261 290 L C -0.687 176.265 176.870 0.136 0.000 1.021 290 L CA -1.311 53.535 54.840 0.011 0.000 0.823 290 L CB 1.929 43.878 42.059 -0.183 0.000 1.366 290 L HN -0.092 nan 8.230 nan 0.000 0.423 291 K N 0.084 120.571 120.400 0.145 0.000 2.568 291 K HA 0.537 4.874 4.320 0.029 0.000 0.273 291 K C -1.488 175.223 176.600 0.185 0.000 0.951 291 K CA -0.553 55.865 56.287 0.217 0.000 0.854 291 K CB 0.976 33.574 32.500 0.164 0.000 1.424 291 K HN 0.146 nan 8.250 nan 0.000 0.427 292 F N 1.461 121.499 119.950 0.148 0.000 2.443 292 F HA 0.250 4.794 4.527 0.028 0.000 0.353 292 F C 0.637 176.494 175.800 0.096 0.000 1.101 292 F CA 0.202 58.257 58.000 0.093 0.000 1.226 292 F CB 1.322 40.296 39.000 -0.042 0.000 1.140 292 F HN 0.475 nan 8.300 nan 0.000 0.557 293 T N 2.192 116.918 114.554 0.287 0.000 2.871 293 T HA 0.107 4.474 4.350 0.029 0.000 0.296 293 T C 0.518 175.308 174.700 0.150 0.000 0.998 293 T CA -0.261 61.935 62.100 0.161 0.000 1.162 293 T CB 0.078 68.988 68.868 0.071 0.000 0.947 293 T HN 0.734 nan 8.240 nan 0.000 0.536 294 T N 1.087 115.701 114.554 0.100 0.000 2.788 294 T HA 0.350 4.717 4.350 0.029 0.000 0.287 294 T C 1.718 176.454 174.700 0.062 0.000 1.007 294 T CA -0.887 61.262 62.100 0.083 0.000 1.005 294 T CB 0.433 69.341 68.868 0.068 0.000 1.012 294 T HN 0.451 nan 8.240 nan 0.000 0.530 295 I N 0.387 120.990 120.570 0.055 0.000 2.286 295 I HA -0.145 4.042 4.170 0.029 0.000 0.248 295 I C 2.684 178.836 176.117 0.058 0.000 1.115 295 I CA 1.701 63.033 61.300 0.052 0.000 1.392 295 I CB -0.381 37.635 38.000 0.027 0.000 1.065 295 I HN 0.856 nan 8.210 nan 0.000 0.418 296 D N 0.992 121.425 120.400 0.054 0.000 2.117 296 D HA -0.206 4.451 4.640 0.029 0.000 0.197 296 D C 1.884 178.223 176.300 0.066 0.000 0.987 296 D CA 1.334 55.372 54.000 0.064 0.000 0.829 296 D CB 0.111 40.943 40.800 0.054 0.000 0.961 296 D HN 0.437 nan 8.370 nan 0.000 0.460 297 E N 0.142 120.371 120.200 0.049 0.000 2.110 297 E HA -0.128 4.239 4.350 0.029 0.000 0.193 297 E C 2.472 179.079 176.600 0.011 0.000 0.988 297 E CA 0.381 56.800 56.400 0.032 0.000 0.804 297 E CB 0.045 29.753 29.700 0.014 0.000 0.745 297 E HN 0.349 nan 8.360 nan 0.000 0.458 298 L N 0.647 121.875 121.223 0.009 0.000 2.046 298 L HA -0.195 4.162 4.340 0.029 0.000 0.208 298 L C 2.415 179.407 176.870 0.203 0.000 1.077 298 L CA 0.923 55.785 54.840 0.036 0.000 0.747 298 L CB -0.290 41.810 42.059 0.068 0.000 0.896 298 L HN 0.178 nan 8.230 nan 0.000 0.432 299 L N -0.704 120.623 121.223 0.173 0.000 2.083 299 L HA -0.222 4.135 4.340 0.029 0.000 0.209 299 L C 2.145 179.185 176.870 0.283 0.000 1.083 299 L CA 0.955 55.957 54.840 0.271 0.000 0.752 299 L CB -0.660 41.561 42.059 0.269 0.000 0.899 299 L HN 0.288 nan 8.230 nan 0.000 0.433 300 D N 0.368 120.849 120.400 0.134 0.000 2.144 300 D HA -0.135 4.522 4.640 0.029 0.000 0.199 300 D C 2.279 178.572 176.300 -0.012 0.000 0.984 300 D CA 1.158 55.157 54.000 -0.002 0.000 0.834 300 D CB -0.038 40.786 40.800 0.041 0.000 0.955 300 D HN 0.302 nan 8.370 nan 0.000 0.465 301 I N -0.144 120.480 120.570 0.090 0.000 2.286 301 I HA -0.259 3.928 4.170 0.029 0.000 0.248 301 I C 1.898 178.043 176.117 0.047 0.000 1.115 301 I CA 0.789 62.127 61.300 0.062 0.000 1.392 301 I CB -0.173 37.813 38.000 -0.023 0.000 1.065 301 I HN -0.095 nan 8.210 nan 0.000 0.418 302 F N -0.171 119.833 119.950 0.089 0.000 2.407 302 F HA -0.109 4.433 4.527 0.025 0.000 0.299 302 F C 2.219 178.165 175.800 0.244 0.000 1.097 302 F CA 0.840 58.927 58.000 0.144 0.000 1.422 302 F CB -0.307 38.714 39.000 0.035 0.000 1.067 302 F HN -0.180 nan 8.300 nan 0.000 0.539 303 V N -1.208 118.876 119.914 0.283 0.000 2.446 303 V HA -0.231 3.907 4.120 0.029 0.000 0.244 303 V C 1.870 177.991 176.094 0.045 0.000 1.039 303 V CA 1.920 64.282 62.300 0.104 0.000 1.045 303 V CB -0.570 31.144 31.823 -0.182 0.000 0.681 303 V HN 0.365 nan 8.190 nan 0.000 0.459 304 H N -1.331 117.821 119.070 0.136 0.000 2.418 304 H HA 0.125 4.697 4.556 0.026 0.000 0.300 304 H C 0.481 175.844 175.328 0.059 0.000 1.041 304 H CA 0.982 57.079 56.048 0.083 0.000 1.364 304 H CB 0.599 30.399 29.762 0.064 0.000 1.439 304 H HN 0.296 nan 8.280 nan 0.000 0.540 305 D N 0.226 120.714 120.400 0.147 0.000 2.823 305 D HA 0.098 4.756 4.640 0.029 0.000 0.255 305 D C -2.822 173.448 176.300 -0.050 0.000 1.257 305 D CA -1.782 52.255 54.000 0.062 0.000 0.803 305 D CB 0.645 41.486 40.800 0.068 0.000 1.384 305 D HN 0.032 nan 8.370 nan 0.000 0.541 306 P HA 0.219 nan 4.420 nan 0.000 0.267 306 P C -2.416 174.726 177.300 -0.264 0.000 1.205 306 P CA -0.857 62.028 63.100 -0.359 0.000 0.765 306 P CB 0.433 32.080 31.700 -0.089 0.000 0.828 307 P HA 0.276 nan 4.420 nan 0.000 0.277 307 P C -2.401 174.903 177.300 0.006 0.000 1.240 307 P CA -1.961 61.075 63.100 -0.107 0.000 0.798 307 P CB -0.342 31.333 31.700 -0.042 0.000 0.979 308 P HA 0.172 nan 4.420 nan 0.000 0.272 308 P C -2.244 175.111 177.300 0.092 0.000 1.223 308 P CA -1.193 61.932 63.100 0.042 0.000 0.784 308 P CB -0.767 30.938 31.700 0.008 0.000 0.923 309 P HA 0.307 nan 4.420 nan 0.000 0.272 309 P C -0.944 176.309 177.300 -0.079 0.000 1.240 309 P CA -0.120 62.987 63.100 0.012 0.000 0.791 309 P CB 0.689 32.389 31.700 0.001 0.000 0.978 310 A N 0.402 123.065 122.820 -0.262 0.000 2.556 310 A HA 0.621 4.959 4.320 0.029 0.000 0.294 310 A C -0.964 176.324 177.584 -0.493 0.000 1.091 310 A CA -0.579 51.263 52.037 -0.325 0.000 0.704 310 A CB 1.500 20.254 19.000 -0.410 0.000 1.300 310 A HN 0.447 nan 8.150 nan 0.000 0.406 311 S N 0.161 115.722 115.700 -0.231 0.000 2.733 311 S HA 0.623 5.110 4.470 0.029 0.000 0.294 311 S C 0.017 174.583 174.600 -0.057 0.000 1.149 311 S CA 0.142 58.277 58.200 -0.109 0.000 1.034 311 S CB 0.681 63.858 63.200 -0.038 0.000 1.015 311 S HN 1.995 nan 8.310 nan 0.000 0.486 312 A N 3.625 126.433 122.820 -0.021 0.000 2.448 312 A HA 0.640 4.977 4.320 0.029 0.000 0.239 312 A C 0.687 177.887 177.584 -0.640 0.000 1.080 312 A CA 0.177 52.018 52.037 -0.327 0.000 0.779 312 A CB -0.104 18.618 19.000 -0.462 0.000 1.026 312 A HN 1.353 nan 8.150 nan 0.000 0.499 313 A N 0.786 123.300 122.820 -0.509 0.000 2.328 313 A HA 0.680 5.017 4.320 0.029 0.000 0.284 313 A C -0.559 176.724 177.584 -0.502 0.000 1.160 313 A CA -0.138 51.680 52.037 -0.366 0.000 0.818 313 A CB -0.160 18.776 19.000 -0.106 0.000 1.087 313 A HN 0.631 nan 8.150 nan 0.000 0.504 314 F N 0.000 120.003 119.950 0.088 0.000 2.286 314 F HA 0.000 4.544 4.527 0.028 0.000 0.279 314 F CA 0.000 58.038 58.000 0.063 0.000 1.383 314 F CB 0.000 39.004 39.000 0.007 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574