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 2qaf_1_A DATA FIRST_RESID -6 DATA SEQUENCE GLVPRGSMGF KVKLEKRRNA INTCLCIGLD PDEKDIENFM KNEKENNYNN DATA SEQUENCE IKKNLKEKYI NNVSIKKDIL LKAPDNIIRE EKSEEFFYFF NHFCFYIINE DATA SEQUENCE TNKYALTFKM NFAFYIPYGS VGIDVLKNVF DYLYELNIPT ILDMKINDIG DATA SEQUENCE NTVKNYRKFI FEYLKSDSCT VNIYMGTNML KDICYDEEKN KYYSAFVLVK DATA SEQUENCE TTNPDSAIFQ KNLSLDNKQA YVIMAQEALN MSSYLNLEQN NEFIGFVVGA DATA SEQUENCE NSYDEMNYIR TYFPNCYILS PGIGAQNGDL HKTLTNGYHK SYEKILINIG DATA SEQUENCE RAITKNPYPQ KAAQMYYDQI NAILKQNME 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 -6 G C 0.000 174.896 174.900 -0.006 0.000 0.946 -6 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 -5 L N 2.296 123.515 121.223 -0.006 0.000 2.282 -5 L HA 0.676 5.025 4.340 0.015 0.000 0.288 -5 L C 0.384 177.250 176.870 -0.006 0.000 1.033 -5 L CA -1.307 53.529 54.840 -0.006 0.000 0.807 -5 L CB 1.747 43.802 42.059 -0.007 0.000 1.209 -5 L HN 0.124 nan 8.230 nan 0.000 0.423 -4 V N 2.745 122.655 119.914 -0.007 0.000 2.427 -4 V HA 0.710 4.839 4.120 0.015 0.000 0.286 -4 V C -2.087 173.999 176.094 -0.012 0.000 1.034 -4 V CA -1.599 60.697 62.300 -0.006 0.000 0.893 -4 V CB 0.741 32.562 31.823 -0.003 0.000 0.982 -4 V HN 0.697 nan 8.190 nan 0.000 0.452 -3 P HA 0.278 nan 4.420 nan 0.000 0.274 -3 P C -0.162 177.115 177.300 -0.038 0.000 1.237 -3 P CA -0.611 62.476 63.100 -0.023 0.000 0.793 -3 P CB 0.621 32.313 31.700 -0.013 0.000 0.977 -2 R N 0.261 120.716 120.500 -0.074 0.000 2.679 -2 R HA 0.315 4.664 4.340 0.015 0.000 0.268 -2 R C 0.882 177.104 176.300 -0.131 0.000 1.044 -2 R CA 0.398 56.420 56.100 -0.130 0.000 1.105 -2 R CB -0.763 29.409 30.300 -0.214 0.000 0.989 -2 R HN 0.751 nan 8.270 nan 0.000 0.447 -1 G N 1.475 110.198 108.800 -0.128 0.000 2.267 -1 G HA2 -0.307 3.662 3.960 0.015 0.000 0.257 -1 G HA3 -0.307 3.662 3.960 0.015 0.000 0.257 -1 G C 0.188 175.132 174.900 0.074 0.000 0.998 -1 G CA 0.385 45.491 45.100 0.011 0.000 0.620 -1 G HN 0.588 nan 8.290 nan 0.000 0.529 0 S N 1.330 117.049 115.700 0.033 0.000 2.577 0 S HA 0.643 5.122 4.470 0.015 0.000 0.239 0 S C 0.200 174.818 174.600 0.030 0.000 1.236 0 S CA 0.626 58.848 58.200 0.037 0.000 1.233 0 S CB -0.376 62.839 63.200 0.024 0.000 0.908 0 S HN 0.933 nan 8.310 nan 0.000 0.493 1 M N -1.665 117.961 119.600 0.045 0.000 2.643 1 M HA 0.661 5.150 4.480 0.015 0.000 0.276 1 M C -0.365 175.978 176.300 0.071 0.000 1.200 1 M CA -0.968 54.358 55.300 0.043 0.000 0.863 1 M CB 0.693 33.314 32.600 0.035 0.000 1.711 1 M HN 0.105 nan 8.290 nan 0.000 0.492 2 G N 0.559 109.396 108.800 0.060 0.000 2.569 2 G HA2 0.364 4.333 3.960 0.015 0.000 0.249 2 G HA3 0.364 4.333 3.960 0.015 0.000 0.249 2 G C -0.126 174.878 174.900 0.173 0.000 1.216 2 G CA -0.460 44.691 45.100 0.087 0.000 0.845 2 G HN 0.732 nan 8.290 nan 0.000 0.568 3 F N 0.579 120.532 119.950 0.004 0.000 2.161 3 F HA -0.095 4.440 4.527 0.014 0.000 0.300 3 F C 2.504 178.369 175.800 0.108 0.000 1.089 3 F CA 1.675 59.700 58.000 0.041 0.000 1.282 3 F CB -0.104 38.869 39.000 -0.045 0.000 1.010 3 F HN 0.550 nan 8.300 nan 0.000 0.485 4 K N -0.384 120.073 120.400 0.094 0.000 2.063 4 K HA -0.152 4.177 4.320 0.015 0.000 0.208 4 K C 2.005 178.597 176.600 -0.012 0.000 1.048 4 K CA 1.741 58.032 56.287 0.006 0.000 0.928 4 K CB -0.262 32.273 32.500 0.058 0.000 0.713 4 K HN 0.195 nan 8.250 nan 0.000 0.442 5 V N 1.022 120.948 119.914 0.021 0.000 2.407 5 V HA -0.177 3.952 4.120 0.015 0.000 0.245 5 V C 2.277 178.381 176.094 0.015 0.000 1.041 5 V CA 1.565 63.873 62.300 0.012 0.000 1.040 5 V CB -0.345 31.489 31.823 0.018 0.000 0.671 5 V HN 0.346 nan 8.190 nan 0.000 0.455 6 K N -0.017 120.416 120.400 0.055 0.000 2.057 6 K HA -0.150 4.179 4.320 0.015 0.000 0.207 6 K C 2.200 178.822 176.600 0.036 0.000 1.049 6 K CA 1.509 57.845 56.287 0.081 0.000 0.931 6 K CB -0.177 32.442 32.500 0.198 0.000 0.714 6 K HN 0.353 nan 8.250 nan 0.000 0.440 7 L N 0.851 122.035 121.223 -0.065 0.000 2.046 7 L HA -0.183 4.166 4.340 0.015 0.000 0.208 7 L C 2.694 179.526 176.870 -0.063 0.000 1.077 7 L CA 1.508 56.279 54.840 -0.115 0.000 0.747 7 L CB -0.429 41.449 42.059 -0.301 0.000 0.896 7 L HN 0.425 nan 8.230 nan 0.000 0.432 8 E N 0.468 120.630 120.200 -0.063 0.000 2.085 8 E HA -0.281 4.078 4.350 0.015 0.000 0.194 8 E C 2.134 178.702 176.600 -0.054 0.000 0.994 8 E CA 1.446 57.804 56.400 -0.070 0.000 0.801 8 E CB 0.113 29.779 29.700 -0.057 0.000 0.743 8 E HN 0.373 nan 8.360 nan 0.000 0.453 9 K N 0.086 120.470 120.400 -0.027 0.000 2.057 9 K HA -0.177 4.152 4.320 0.015 0.000 0.207 9 K C 2.389 178.986 176.600 -0.006 0.000 1.049 9 K CA 1.453 57.730 56.287 -0.016 0.000 0.931 9 K CB -0.115 32.382 32.500 -0.006 0.000 0.714 9 K HN -0.053 nan 8.250 nan 0.000 0.440 10 R N 1.071 121.575 120.500 0.007 0.000 2.081 10 R HA -0.085 4.264 4.340 0.015 0.000 0.235 10 R C 2.282 178.601 176.300 0.031 0.000 1.131 10 R CA 1.333 57.450 56.100 0.028 0.000 0.960 10 R CB -0.118 30.215 30.300 0.054 0.000 0.856 10 R HN -0.021 nan 8.270 nan 0.000 0.436 11 R N 0.463 120.961 120.500 -0.004 0.000 2.081 11 R HA -0.087 4.262 4.340 0.015 0.000 0.235 11 R C 1.414 177.693 176.300 -0.035 0.000 1.131 11 R CA 1.690 57.771 56.100 -0.031 0.000 0.960 11 R CB -0.634 29.566 30.300 -0.168 0.000 0.856 11 R HN 0.323 nan 8.270 nan 0.000 0.436 12 N N 0.704 119.371 118.700 -0.054 0.000 2.149 12 N HA -0.133 4.616 4.740 0.015 0.000 0.188 12 N C 1.576 177.099 175.510 0.021 0.000 1.019 12 N CA 1.510 54.543 53.050 -0.028 0.000 0.857 12 N CB -0.190 38.276 38.487 -0.034 0.000 0.997 12 N HN 0.319 nan 8.380 nan 0.000 0.426 13 A N 0.117 122.954 122.820 0.028 0.000 1.897 13 A HA 0.033 4.362 4.320 0.015 0.000 0.215 13 A C 2.159 179.789 177.584 0.077 0.000 1.181 13 A CA 0.917 52.979 52.037 0.042 0.000 0.620 13 A CB -0.175 18.842 19.000 0.028 0.000 0.821 13 A HN 0.238 nan 8.150 nan 0.000 0.443 14 I N -1.765 118.873 120.570 0.112 0.000 4.187 14 I HA 0.079 4.258 4.170 0.015 0.000 0.326 14 I C -0.485 175.804 176.117 0.287 0.000 1.302 14 I CA 0.102 61.510 61.300 0.179 0.000 1.196 14 I CB 0.125 38.218 38.000 0.155 0.000 1.095 14 I HN 0.444 nan 8.210 nan 0.000 0.411 15 N N 0.881 119.732 118.700 0.250 0.000 2.727 15 N HA -0.180 4.569 4.740 0.015 0.000 0.251 15 N C -0.185 175.504 175.510 0.298 0.000 1.040 15 N CA 0.890 54.133 53.050 0.322 0.000 0.712 15 N CB -1.070 37.560 38.487 0.239 0.000 0.912 15 N HN 0.320 nan 8.380 nan 0.000 0.545 16 T N -1.792 113.002 114.554 0.399 0.000 2.739 16 T HA 0.591 4.950 4.350 0.015 0.000 0.303 16 T C -0.384 174.511 174.700 0.325 0.000 1.389 16 T CA -0.115 62.116 62.100 0.218 0.000 1.001 16 T CB 0.863 69.809 68.868 0.130 0.000 1.436 16 T HN 0.481 nan 8.240 nan 0.000 0.500 17 C N 2.010 121.421 119.300 0.186 0.000 3.226 17 C HA 0.662 5.131 4.460 0.015 0.000 0.258 17 C C 0.166 175.216 174.990 0.100 0.000 1.688 17 C CA -0.747 58.381 59.018 0.183 0.000 1.774 17 C CB -1.816 26.053 27.740 0.215 0.000 3.167 17 C HN 0.708 nan 8.230 nan 0.000 0.509 18 L N 2.403 123.685 121.223 0.098 0.000 2.477 18 L HA 0.389 4.738 4.340 0.015 0.000 0.272 18 L C 0.118 176.991 176.870 0.005 0.000 1.157 18 L CA 0.321 55.194 54.840 0.055 0.000 0.889 18 L CB 0.153 42.280 42.059 0.113 0.000 1.158 18 L HN 0.640 nan 8.230 nan 0.000 0.473 19 C N 7.334 126.609 119.300 -0.042 0.000 2.281 19 C HA 0.542 5.011 4.460 0.015 0.000 0.325 19 C C 0.130 175.019 174.990 -0.169 0.000 1.282 19 C CA -1.013 57.953 59.018 -0.087 0.000 1.640 19 C CB -0.839 26.881 27.740 -0.033 0.000 2.288 19 C HN 0.759 nan 8.230 nan 0.000 0.507 20 I N 6.020 126.385 120.570 -0.342 0.000 2.315 20 I HA 0.366 4.545 4.170 0.015 0.000 0.291 20 I C 1.158 177.170 176.117 -0.175 0.000 1.006 20 I CA 0.209 61.300 61.300 -0.348 0.000 1.265 20 I CB 1.145 38.770 38.000 -0.625 0.000 1.387 20 I HN 0.876 nan 8.210 nan 0.000 0.475 21 G N 6.612 115.377 108.800 -0.059 0.000 2.353 21 G HA2 0.476 4.445 3.960 0.015 0.000 0.284 21 G HA3 0.476 4.445 3.960 0.015 0.000 0.284 21 G C -0.955 173.992 174.900 0.079 0.000 1.172 21 G CA -0.329 44.788 45.100 0.028 0.000 0.854 21 G HN 0.420 nan 8.290 nan 0.000 0.485 22 L N 2.278 123.594 121.223 0.154 0.000 2.356 22 L HA 0.499 4.848 4.340 0.015 0.000 0.264 22 L C -1.124 175.827 176.870 0.135 0.000 1.029 22 L CA -0.833 54.108 54.840 0.168 0.000 0.897 22 L CB 1.379 43.582 42.059 0.240 0.000 1.256 22 L HN 0.295 nan 8.230 nan 0.000 0.444 23 D N 6.029 126.354 120.400 -0.125 0.000 2.441 23 D HA 0.321 4.970 4.640 0.015 0.000 0.287 23 D C -2.581 173.333 176.300 -0.643 0.000 1.198 23 D CA -1.106 52.492 54.000 -0.671 0.000 0.894 23 D CB 1.087 41.157 40.800 -1.217 0.000 1.070 23 D HN 0.308 nan 8.370 nan 0.000 0.499 24 P HA 0.140 nan 4.420 nan 0.000 0.281 24 P C -0.268 176.991 177.300 -0.068 0.000 1.286 24 P CA -0.370 62.688 63.100 -0.069 0.000 0.772 24 P CB 1.092 32.866 31.700 0.123 0.000 0.862 25 D N 0.839 121.224 120.400 -0.025 0.000 2.432 25 D HA 0.078 4.727 4.640 0.015 0.000 0.258 25 D C 1.100 177.378 176.300 -0.035 0.000 1.146 25 D CA -0.698 53.374 54.000 0.120 0.000 1.015 25 D CB 0.685 41.603 40.800 0.197 0.000 1.107 25 D HN 0.334 nan 8.370 nan 0.000 0.529 26 E N -0.435 119.802 120.200 0.061 0.000 2.118 26 E HA -0.232 4.127 4.350 0.015 0.000 0.195 26 E C 1.525 178.095 176.600 -0.052 0.000 0.992 26 E CA 1.127 57.552 56.400 0.041 0.000 0.804 26 E CB 0.106 29.890 29.700 0.139 0.000 0.741 26 E HN 0.388 nan 8.360 nan 0.000 0.458 27 K N 0.409 120.783 120.400 -0.044 0.000 2.057 27 K HA -0.160 4.169 4.320 0.015 0.000 0.207 27 K C 1.844 178.365 176.600 -0.133 0.000 1.049 27 K CA 1.488 57.737 56.287 -0.064 0.000 0.931 27 K CB -0.085 32.396 32.500 -0.032 0.000 0.714 27 K HN 0.159 nan 8.250 nan 0.000 0.440 28 D N 1.122 121.399 120.400 -0.206 0.000 2.106 28 D HA -0.179 4.470 4.640 0.015 0.000 0.191 28 D C 1.954 177.906 176.300 -0.580 0.000 0.997 28 D CA 1.257 55.010 54.000 -0.412 0.000 0.834 28 D CB -0.314 40.154 40.800 -0.553 0.000 0.956 28 D HN 0.204 nan 8.370 nan 0.000 0.448 29 I N 1.049 121.306 120.570 -0.522 0.000 2.179 29 I HA -0.223 3.956 4.170 0.015 0.000 0.242 29 I C 2.362 178.397 176.117 -0.136 0.000 1.088 29 I CA 1.093 62.148 61.300 -0.410 0.000 1.357 29 I CB -0.285 37.428 38.000 -0.479 0.000 1.051 29 I HN -0.029 nan 8.210 nan 0.000 0.409 30 E N 0.732 120.865 120.200 -0.110 0.000 2.058 30 E HA -0.281 4.078 4.350 0.015 0.000 0.194 30 E C 1.879 178.430 176.600 -0.080 0.000 0.997 30 E CA 1.727 58.085 56.400 -0.071 0.000 0.801 30 E CB -0.270 29.398 29.700 -0.054 0.000 0.746 30 E HN 0.408 nan 8.360 nan 0.000 0.450 31 N N 0.234 118.887 118.700 -0.077 0.000 2.104 31 N HA -0.204 4.545 4.740 0.015 0.000 0.190 31 N C 1.578 177.087 175.510 -0.003 0.000 1.024 31 N CA 1.024 54.045 53.050 -0.048 0.000 0.853 31 N CB -0.211 38.252 38.487 -0.039 0.000 1.008 31 N HN 0.087 nan 8.380 nan 0.000 0.424 32 F N 0.877 120.750 119.950 -0.128 0.000 2.102 32 F HA -0.105 4.429 4.527 0.011 0.000 0.298 32 F C 2.378 178.175 175.800 -0.005 0.000 1.105 32 F CA 1.615 59.610 58.000 -0.009 0.000 1.239 32 F CB -0.551 38.513 39.000 0.107 0.000 0.991 32 F HN 0.137 nan 8.300 nan 0.000 0.474 33 M N 0.301 119.839 119.600 -0.102 0.000 2.080 33 M HA -0.259 4.230 4.480 0.015 0.000 0.260 33 M C 2.374 178.434 176.300 -0.399 0.000 1.068 33 M CA 2.144 57.146 55.300 -0.497 0.000 1.109 33 M CB -0.406 31.780 32.600 -0.689 0.000 1.342 33 M HN 0.213 nan 8.290 nan 0.000 0.405 34 K N 0.035 120.286 120.400 -0.247 0.000 2.032 34 K HA -0.204 4.125 4.320 0.015 0.000 0.209 34 K C 1.612 178.101 176.600 -0.185 0.000 1.048 34 K CA 1.957 58.132 56.287 -0.187 0.000 0.927 34 K CB -0.120 32.305 32.500 -0.125 0.000 0.712 34 K HN 0.395 nan 8.250 nan 0.000 0.441 35 N N 0.925 119.515 118.700 -0.184 0.000 2.120 35 N HA -0.141 4.608 4.740 0.015 0.000 0.188 35 N C 1.597 176.958 175.510 -0.249 0.000 1.024 35 N CA 1.097 54.037 53.050 -0.184 0.000 0.852 35 N CB -0.184 38.212 38.487 -0.152 0.000 1.003 35 N HN 0.255 nan 8.380 nan 0.000 0.424 36 E N 1.179 121.176 120.200 -0.338 0.000 2.077 36 E HA -0.100 4.259 4.350 0.015 0.000 0.193 36 E C 1.783 178.178 176.600 -0.341 0.000 0.989 36 E CA 0.839 57.070 56.400 -0.281 0.000 0.800 36 E CB -0.165 29.443 29.700 -0.153 0.000 0.746 36 E HN 0.414 nan 8.360 nan 0.000 0.452 37 K N 0.600 120.842 120.400 -0.264 0.000 2.147 37 K HA -0.139 4.190 4.320 0.015 0.000 0.205 37 K C 1.995 178.392 176.600 -0.338 0.000 1.049 37 K CA 1.093 57.194 56.287 -0.311 0.000 0.936 37 K CB -0.022 32.392 32.500 -0.144 0.000 0.722 37 K HN 0.148 nan 8.250 nan 0.000 0.446 38 E N 0.060 120.108 120.200 -0.254 0.000 2.371 38 E HA -0.002 4.357 4.350 0.015 0.000 0.194 38 E C 0.436 176.919 176.600 -0.195 0.000 1.012 38 E CA 0.393 56.680 56.400 -0.188 0.000 0.860 38 E CB 0.311 29.932 29.700 -0.132 0.000 0.811 38 E HN 0.247 nan 8.360 nan 0.000 0.502 39 N N 1.151 119.702 118.700 -0.248 0.000 2.416 39 N HA 0.015 4.764 4.740 0.015 0.000 0.267 39 N C -0.469 174.893 175.510 -0.245 0.000 1.294 39 N CA -0.056 52.877 53.050 -0.195 0.000 0.891 39 N CB 0.776 39.186 38.487 -0.129 0.000 1.238 39 N HN -0.002 nan 8.380 nan 0.000 0.508 40 N N 1.401 119.849 118.700 -0.419 0.000 2.716 40 N HA -0.283 4.467 4.740 0.015 0.000 0.250 40 N C -1.005 174.330 175.510 -0.291 0.000 1.033 40 N CA 0.624 53.390 53.050 -0.473 0.000 0.727 40 N CB -1.993 36.405 38.487 -0.149 0.000 0.950 40 N HN 0.445 nan 8.380 nan 0.000 0.541 41 Y N -3.523 116.753 120.300 -0.039 0.000 3.589 41 Y HA -0.361 4.198 4.550 0.014 0.000 0.218 41 Y C 1.582 177.447 175.900 -0.059 0.000 1.234 41 Y CA 0.721 58.788 58.100 -0.055 0.000 1.576 41 Y CB -2.467 35.985 38.460 -0.013 0.000 1.487 41 Y HN 0.534 nan 8.280 nan 0.000 0.616 42 N N 0.417 119.127 118.700 0.016 0.000 2.104 42 N HA -0.211 4.538 4.740 0.015 0.000 0.190 42 N C 1.171 176.712 175.510 0.052 0.000 1.024 42 N CA 2.143 55.214 53.050 0.035 0.000 0.853 42 N CB -0.482 38.018 38.487 0.021 0.000 1.008 42 N HN 0.572 nan 8.380 nan 0.000 0.424 43 N N 1.010 119.722 118.700 0.020 0.000 2.188 43 N HA 0.008 4.757 4.740 0.015 0.000 0.184 43 N C 2.035 177.616 175.510 0.118 0.000 1.018 43 N CA 0.716 53.811 53.050 0.074 0.000 0.858 43 N CB -0.171 38.276 38.487 -0.067 0.000 0.989 43 N HN 0.360 nan 8.380 nan 0.000 0.426 44 I N 1.563 122.161 120.570 0.047 0.000 2.226 44 I HA -0.246 3.933 4.170 0.015 0.000 0.245 44 I C 2.104 178.185 176.117 -0.061 0.000 1.100 44 I CA 1.173 62.417 61.300 -0.094 0.000 1.374 44 I CB -0.100 37.742 38.000 -0.264 0.000 1.057 44 I HN 0.071 nan 8.210 nan 0.000 0.413 45 K N 0.774 121.183 120.400 0.014 0.000 2.097 45 K HA -0.174 4.155 4.320 0.015 0.000 0.206 45 K C 2.106 178.733 176.600 0.045 0.000 1.049 45 K CA 1.227 57.532 56.287 0.030 0.000 0.933 45 K CB -0.102 32.431 32.500 0.054 0.000 0.717 45 K HN 0.289 nan 8.250 nan 0.000 0.442 46 K N 0.695 121.137 120.400 0.070 0.000 2.026 46 K HA -0.105 4.224 4.320 0.015 0.000 0.208 46 K C 1.856 178.509 176.600 0.090 0.000 1.048 46 K CA 1.330 57.669 56.287 0.086 0.000 0.929 46 K CB -0.192 32.382 32.500 0.123 0.000 0.713 46 K HN 0.100 nan 8.250 nan 0.000 0.439 47 N N 1.397 120.170 118.700 0.121 0.000 2.094 47 N HA -0.168 4.581 4.740 0.015 0.000 0.191 47 N C 1.769 177.311 175.510 0.054 0.000 1.023 47 N CA 1.157 54.276 53.050 0.115 0.000 0.857 47 N CB -0.409 38.236 38.487 0.263 0.000 1.013 47 N HN 0.148 nan 8.380 nan 0.000 0.426 48 L N 0.727 121.986 121.223 0.061 0.000 2.456 48 L HA -0.056 4.293 4.340 0.015 0.000 0.224 48 L C 2.213 179.092 176.870 0.015 0.000 1.148 48 L CA 0.742 55.608 54.840 0.044 0.000 0.825 48 L CB -0.208 41.874 42.059 0.039 0.000 0.937 48 L HN 0.212 nan 8.230 nan 0.000 0.450 49 K N 0.180 120.589 120.400 0.014 0.000 2.305 49 K HA -0.020 4.309 4.320 0.015 0.000 0.199 49 K C 0.324 176.909 176.600 -0.025 0.000 1.047 49 K CA 0.260 56.547 56.287 -0.001 0.000 0.976 49 K CB 0.428 32.934 32.500 0.011 0.000 0.765 49 K HN 0.123 nan 8.250 nan 0.000 0.474 50 E N 1.855 122.042 120.200 -0.021 0.000 2.316 50 E HA -0.041 4.318 4.350 0.015 0.000 0.275 50 E C 0.604 177.148 176.600 -0.094 0.000 1.029 50 E CA 0.070 56.445 56.400 -0.041 0.000 0.871 50 E CB 1.613 31.342 29.700 0.047 0.000 1.022 50 E HN 0.330 nan 8.360 nan 0.000 0.418 51 K N 2.273 122.536 120.400 -0.229 0.000 2.097 51 K HA -0.158 4.171 4.320 0.015 0.000 0.205 51 K C 1.130 177.593 176.600 -0.228 0.000 1.050 51 K CA 1.285 57.395 56.287 -0.295 0.000 0.938 51 K CB -0.260 31.971 32.500 -0.449 0.000 0.718 51 K HN 0.296 nan 8.250 nan 0.000 0.442 52 Y N 1.506 121.809 120.300 0.005 0.000 2.574 52 Y HA 0.032 4.589 4.550 0.013 0.000 0.294 52 Y C 2.001 177.951 175.900 0.084 0.000 1.142 52 Y CA -0.332 57.776 58.100 0.013 0.000 1.314 52 Y CB -0.447 37.933 38.460 -0.134 0.000 0.991 52 Y HN 0.091 nan 8.280 nan 0.000 0.555 53 I N 0.328 120.972 120.570 0.123 0.000 2.423 53 I HA -0.340 3.839 4.170 0.015 0.000 0.254 53 I C 1.341 177.445 176.117 -0.022 0.000 1.151 53 I CA 1.242 62.462 61.300 -0.134 0.000 1.421 53 I CB -0.077 37.745 38.000 -0.297 0.000 1.079 53 I HN 0.294 nan 8.210 nan 0.000 0.431 54 N N 1.123 119.839 118.700 0.027 0.000 2.550 54 N HA -0.089 4.660 4.740 0.015 0.000 0.186 54 N C 0.466 176.018 175.510 0.070 0.000 1.110 54 N CA 0.785 53.861 53.050 0.042 0.000 0.912 54 N CB -0.257 38.246 38.487 0.027 0.000 0.968 54 N HN 0.554 nan 8.380 nan 0.000 0.448 55 N N -0.222 118.541 118.700 0.105 0.000 2.187 55 N HA 0.033 4.782 4.740 0.015 0.000 0.212 55 N C 0.020 175.586 175.510 0.092 0.000 1.152 55 N CA -0.221 52.894 53.050 0.108 0.000 0.872 55 N CB 1.039 39.618 38.487 0.153 0.000 1.025 55 N HN -0.019 nan 8.380 nan 0.000 0.514 56 V N -2.080 117.890 119.914 0.093 0.000 2.834 56 V HA 0.336 4.465 4.120 0.015 0.000 0.301 56 V C 1.070 177.209 176.094 0.076 0.000 1.066 56 V CA -0.282 62.077 62.300 0.100 0.000 1.052 56 V CB 1.746 33.658 31.823 0.148 0.000 1.021 56 V HN -0.031 nan 8.190 nan 0.000 0.480 57 S N 2.541 118.274 115.700 0.055 0.000 2.377 57 S HA 0.267 4.746 4.470 0.015 0.000 0.223 57 S C 0.715 175.351 174.600 0.060 0.000 1.030 57 S CA 0.725 58.944 58.200 0.031 0.000 0.970 57 S CB -0.232 62.952 63.200 -0.026 0.000 0.830 57 S HN 0.665 nan 8.310 nan 0.000 0.473 58 I N 1.895 122.524 120.570 0.098 0.000 2.354 58 I HA 0.310 4.489 4.170 0.015 0.000 0.292 58 I C 0.162 176.355 176.117 0.126 0.000 0.989 58 I CA -0.362 60.995 61.300 0.096 0.000 1.188 58 I CB 0.972 39.038 38.000 0.109 0.000 1.342 58 I HN 0.171 nan 8.210 nan 0.000 0.457 59 K N 3.812 124.238 120.400 0.043 0.000 3.071 59 K HA -0.231 4.098 4.320 0.015 0.000 0.262 59 K C 1.058 177.761 176.600 0.172 0.000 0.977 59 K CA 0.459 56.774 56.287 0.048 0.000 0.721 59 K CB -0.870 31.542 32.500 -0.147 0.000 1.293 59 K HN 0.588 nan 8.250 nan 0.000 0.475 60 K N 0.988 121.470 120.400 0.137 0.000 2.113 60 K HA -0.217 4.113 4.320 0.015 0.000 0.208 60 K C 1.812 178.494 176.600 0.136 0.000 1.047 60 K CA 1.999 58.367 56.287 0.136 0.000 0.928 60 K CB -0.110 32.446 32.500 0.093 0.000 0.716 60 K HN 0.535 nan 8.250 nan 0.000 0.446 61 D N 1.181 121.645 120.400 0.107 0.000 2.133 61 D HA -0.230 4.419 4.640 0.015 0.000 0.195 61 D C 1.755 178.132 176.300 0.129 0.000 0.997 61 D CA 1.262 55.318 54.000 0.093 0.000 0.840 61 D CB -0.172 40.664 40.800 0.061 0.000 0.947 61 D HN 0.102 nan 8.370 nan 0.000 0.452 62 I N 0.991 121.666 120.570 0.175 0.000 2.193 62 I HA -0.134 4.046 4.170 0.015 0.000 0.240 62 I C 2.869 179.222 176.117 0.394 0.000 1.084 62 I CA 0.463 61.914 61.300 0.252 0.000 1.365 62 I CB -1.013 37.165 38.000 0.296 0.000 1.064 62 I HN 0.084 nan 8.210 nan 0.000 0.410 63 L N -0.134 121.325 121.223 0.393 0.000 2.127 63 L HA -0.214 4.135 4.340 0.015 0.000 0.211 63 L C 2.205 179.310 176.870 0.391 0.000 1.089 63 L CA 0.872 55.905 54.840 0.323 0.000 0.757 63 L CB -0.387 41.740 42.059 0.114 0.000 0.899 63 L HN 0.223 nan 8.230 nan 0.000 0.434 64 L N -0.666 120.719 121.223 0.269 0.000 2.558 64 L HA 0.053 4.402 4.340 0.015 0.000 0.225 64 L C 1.169 178.141 176.870 0.171 0.000 1.128 64 L CA 0.742 55.700 54.840 0.196 0.000 0.868 64 L CB -0.673 41.456 42.059 0.117 0.000 1.006 64 L HN 0.055 nan 8.230 nan 0.000 0.454 65 K N 0.466 120.979 120.400 0.188 0.000 2.440 65 K HA 0.204 4.533 4.320 0.015 0.000 0.270 65 K C 0.498 177.118 176.600 0.034 0.000 0.980 65 K CA 0.082 56.410 56.287 0.069 0.000 0.953 65 K CB 0.458 32.942 32.500 -0.027 0.000 0.925 65 K HN 0.111 nan 8.250 nan 0.000 0.497 66 A N 3.821 126.611 122.820 -0.049 0.000 2.520 66 A HA 0.109 4.438 4.320 0.015 0.000 0.245 66 A C -1.531 175.893 177.584 -0.266 0.000 1.072 66 A CA -1.119 50.854 52.037 -0.106 0.000 0.761 66 A CB -0.073 18.879 19.000 -0.080 0.000 1.004 66 A HN 0.451 nan 8.150 nan 0.000 0.499 67 P HA -0.198 nan 4.420 nan 0.000 0.215 67 P C 0.869 177.800 177.300 -0.615 0.000 1.153 67 P CA 1.692 64.374 63.100 -0.697 0.000 0.853 67 P CB -0.012 30.960 31.700 -1.213 0.000 0.788 68 D N -1.272 118.848 120.400 -0.468 0.000 2.219 68 D HA -0.160 4.489 4.640 0.015 0.000 0.205 68 D C 1.445 177.675 176.300 -0.118 0.000 0.970 68 D CA 0.996 54.902 54.000 -0.155 0.000 0.851 68 D CB -1.273 39.545 40.800 0.030 0.000 0.943 68 D HN 0.062 nan 8.370 nan 0.000 0.488 69 N N 0.572 119.180 118.700 -0.155 0.000 2.188 69 N HA -0.068 4.682 4.740 0.015 0.000 0.184 69 N C 1.914 177.332 175.510 -0.154 0.000 1.018 69 N CA 0.365 53.342 53.050 -0.123 0.000 0.858 69 N CB -0.156 38.268 38.487 -0.105 0.000 0.989 69 N HN 0.213 nan 8.380 nan 0.000 0.426 70 I N 1.302 121.700 120.570 -0.286 0.000 2.127 70 I HA -0.225 3.954 4.170 0.015 0.000 0.241 70 I C 2.143 178.190 176.117 -0.117 0.000 1.075 70 I CA 1.020 62.137 61.300 -0.305 0.000 1.334 70 I CB -0.918 36.650 38.000 -0.721 0.000 1.040 70 I HN 0.081 nan 8.210 nan 0.000 0.405 71 I N 0.181 120.713 120.570 -0.064 0.000 2.226 71 I HA -0.274 3.905 4.170 0.015 0.000 0.245 71 I C 2.724 178.852 176.117 0.020 0.000 1.100 71 I CA 1.302 62.624 61.300 0.038 0.000 1.374 71 I CB -0.329 37.725 38.000 0.091 0.000 1.057 71 I HN 0.168 nan 8.210 nan 0.000 0.413 72 R N 0.137 120.636 120.500 -0.002 0.000 2.100 72 R HA -0.025 4.324 4.340 0.015 0.000 0.220 72 R C 1.644 177.943 176.300 -0.003 0.000 1.091 72 R CA 0.878 56.979 56.100 0.002 0.000 0.986 72 R CB 0.107 30.407 30.300 0.001 0.000 0.888 72 R HN 0.316 nan 8.270 nan 0.000 0.444 73 E N -0.251 119.939 120.200 -0.017 0.000 2.514 73 E HA 0.054 4.413 4.350 0.015 0.000 0.215 73 E C -0.047 176.548 176.600 -0.008 0.000 0.946 73 E CA 0.301 56.694 56.400 -0.013 0.000 1.038 73 E CB 1.015 30.703 29.700 -0.020 0.000 1.069 73 E HN 0.178 nan 8.360 nan 0.000 0.503 74 E N 0.982 121.175 120.200 -0.012 0.000 3.858 74 E HA 0.193 4.552 4.350 0.015 0.000 0.208 74 E C 0.476 177.098 176.600 0.037 0.000 1.041 74 E CA -0.091 56.312 56.400 0.005 0.000 1.368 74 E CB 0.660 30.350 29.700 -0.018 0.000 1.176 74 E HN 0.102 nan 8.360 nan 0.000 0.448 75 K N 0.417 120.843 120.400 0.042 0.000 2.152 75 K HA -0.128 4.201 4.320 0.015 0.000 0.206 75 K C 1.982 178.638 176.600 0.094 0.000 1.048 75 K CA 1.669 57.996 56.287 0.066 0.000 0.933 75 K CB 0.010 32.539 32.500 0.049 0.000 0.721 75 K HN 0.111 nan 8.250 nan 0.000 0.447 76 S N 0.810 116.559 115.700 0.082 0.000 2.489 76 S HA -0.024 4.455 4.470 0.015 0.000 0.228 76 S C 1.381 176.070 174.600 0.148 0.000 0.995 76 S CA 0.556 58.814 58.200 0.097 0.000 0.934 76 S CB 0.085 63.324 63.200 0.066 0.000 0.771 76 S HN 0.163 nan 8.310 nan 0.000 0.522 77 E N 1.095 121.390 120.200 0.159 0.000 2.474 77 E HA 0.111 4.470 4.350 0.015 0.000 0.195 77 E C 1.569 178.372 176.600 0.339 0.000 1.039 77 E CA 0.062 56.610 56.400 0.246 0.000 0.881 77 E CB -0.019 29.803 29.700 0.204 0.000 0.970 77 E HN 0.831 nan 8.360 nan 0.000 0.486 78 E N 0.378 120.755 120.200 0.295 0.000 2.077 78 E HA -0.198 4.161 4.350 0.015 0.000 0.193 78 E C 1.671 178.589 176.600 0.529 0.000 0.989 78 E CA 0.785 57.416 56.400 0.385 0.000 0.800 78 E CB -0.088 29.799 29.700 0.311 0.000 0.746 78 E HN 0.155 nan 8.360 nan 0.000 0.452 79 F N 0.688 120.817 119.950 0.299 0.000 2.075 79 F HA -0.177 4.360 4.527 0.016 0.000 0.297 79 F C 1.996 177.999 175.800 0.337 0.000 1.113 79 F CA 1.668 59.822 58.000 0.257 0.000 1.218 79 F CB -0.694 38.377 39.000 0.118 0.000 0.984 79 F HN 0.139 nan 8.300 nan 0.000 0.472 80 F N -0.008 120.086 119.950 0.240 0.000 2.063 80 F HA -0.328 4.209 4.527 0.017 0.000 0.298 80 F C 2.330 178.172 175.800 0.071 0.000 1.109 80 F CA 2.333 60.399 58.000 0.110 0.000 1.212 80 F CB -1.433 37.652 39.000 0.141 0.000 0.973 80 F HN 0.174 nan 8.300 nan 0.000 0.480 81 Y N -0.284 119.955 120.300 -0.101 0.000 2.097 81 Y HA -0.292 4.268 4.550 0.016 0.000 0.282 81 Y C 2.198 177.962 175.900 -0.226 0.000 1.152 81 Y CA 2.404 60.359 58.100 -0.242 0.000 1.136 81 Y CB -0.906 37.502 38.460 -0.087 0.000 0.975 81 Y HN 0.103 nan 8.280 nan 0.000 0.498 82 F N -1.654 118.411 119.950 0.191 0.000 2.259 82 F HA -0.167 4.368 4.527 0.013 0.000 0.298 82 F C 2.183 178.033 175.800 0.083 0.000 1.088 82 F CA 0.990 59.120 58.000 0.216 0.000 1.358 82 F CB -0.738 38.417 39.000 0.259 0.000 1.040 82 F HN 0.144 nan 8.300 nan 0.000 0.505 83 F N 1.277 121.072 119.950 -0.258 0.000 2.075 83 F HA -0.209 4.326 4.527 0.013 0.000 0.297 83 F C 2.189 177.741 175.800 -0.413 0.000 1.113 83 F CA 1.749 59.492 58.000 -0.428 0.000 1.218 83 F CB -1.317 37.226 39.000 -0.762 0.000 0.984 83 F HN 0.006 nan 8.300 nan 0.000 0.472 84 N N -1.492 116.867 118.700 -0.567 0.000 2.188 84 N HA -0.198 4.551 4.740 0.015 0.000 0.184 84 N C 1.982 176.866 175.510 -1.043 0.000 1.018 84 N CA 0.784 53.233 53.050 -1.001 0.000 0.858 84 N CB -0.139 37.538 38.487 -1.349 0.000 0.989 84 N HN 0.232 nan 8.380 nan 0.000 0.426 85 H N -0.783 117.921 119.070 -0.609 0.000 2.428 85 H HA -0.105 4.459 4.556 0.014 0.000 0.296 85 H C 1.656 176.773 175.328 -0.351 0.000 1.062 85 H CA 0.838 56.672 56.048 -0.358 0.000 1.350 85 H CB -0.272 29.315 29.762 -0.290 0.000 1.403 85 H HN 0.301 nan 8.280 nan 0.000 0.533 86 F N 1.251 120.842 119.950 -0.598 0.000 2.069 86 F HA -0.277 4.259 4.527 0.016 0.000 0.298 86 F C 2.509 178.081 175.800 -0.380 0.000 1.113 86 F CA 1.388 58.798 58.000 -0.983 0.000 1.214 86 F CB -0.782 37.824 39.000 -0.657 0.000 0.978 86 F HN 0.095 nan 8.300 nan 0.000 0.474 87 C N 0.195 119.283 119.300 -0.354 0.000 2.429 87 C HA -0.188 4.281 4.460 0.015 0.000 0.277 87 C C 2.692 177.512 174.990 -0.283 0.000 1.262 87 C CA 0.598 59.410 59.018 -0.343 0.000 1.733 87 C CB -1.783 25.828 27.740 -0.215 0.000 2.010 87 C HN 0.467 nan 8.230 nan 0.000 0.483 88 F N 0.433 120.181 119.950 -0.337 0.000 2.134 88 F HA -0.096 4.438 4.527 0.013 0.000 0.299 88 F C 2.351 178.048 175.800 -0.171 0.000 1.097 88 F CA 1.191 58.980 58.000 -0.351 0.000 1.264 88 F CB -1.739 36.978 39.000 -0.472 0.000 1.001 88 F HN 0.336 nan 8.300 nan 0.000 0.479 89 Y N 0.785 121.028 120.300 -0.093 0.000 2.097 89 Y HA -0.232 4.326 4.550 0.014 0.000 0.282 89 Y C 2.258 178.069 175.900 -0.148 0.000 1.152 89 Y CA 1.418 59.462 58.100 -0.093 0.000 1.136 89 Y CB -0.659 37.711 38.460 -0.151 0.000 0.975 89 Y HN -0.081 nan 8.280 nan 0.000 0.498 90 I N 0.608 120.802 120.570 -0.626 0.000 2.226 90 I HA -0.302 3.877 4.170 0.015 0.000 0.245 90 I C 2.573 178.557 176.117 -0.221 0.000 1.100 90 I CA 1.473 62.417 61.300 -0.593 0.000 1.374 90 I CB -1.318 36.356 38.000 -0.542 0.000 1.057 90 I HN 0.361 nan 8.210 nan 0.000 0.413 91 I N 0.922 121.395 120.570 -0.162 0.000 2.226 91 I HA -0.323 3.856 4.170 0.015 0.000 0.245 91 I C 2.215 178.344 176.117 0.019 0.000 1.100 91 I CA 1.233 62.459 61.300 -0.124 0.000 1.374 91 I CB -0.483 37.394 38.000 -0.205 0.000 1.057 91 I HN 0.268 nan 8.210 nan 0.000 0.413 92 N N 0.583 119.312 118.700 0.049 0.000 2.166 92 N HA -0.165 4.584 4.740 0.015 0.000 0.186 92 N C 1.731 177.261 175.510 0.033 0.000 1.019 92 N CA 1.156 54.252 53.050 0.076 0.000 0.856 92 N CB -0.243 38.316 38.487 0.120 0.000 0.993 92 N HN 0.382 nan 8.380 nan 0.000 0.426 93 E N -0.362 119.814 120.200 -0.040 0.000 2.216 93 E HA -0.033 4.326 4.350 0.015 0.000 0.192 93 E C 1.523 178.156 176.600 0.054 0.000 0.988 93 E CA 1.134 57.517 56.400 -0.030 0.000 0.834 93 E CB -0.018 29.569 29.700 -0.189 0.000 0.772 93 E HN 0.584 nan 8.360 nan 0.000 0.479 94 T N -2.003 112.609 114.554 0.098 0.000 2.975 94 T HA -0.034 4.325 4.350 0.015 0.000 0.257 94 T C 1.351 176.178 174.700 0.210 0.000 1.003 94 T CA 0.351 62.571 62.100 0.200 0.000 0.932 94 T CB -0.298 68.678 68.868 0.181 0.000 1.087 94 T HN 0.086 nan 8.240 nan 0.000 0.512 95 N N 3.236 122.073 118.700 0.228 0.000 2.289 95 N HA -0.206 4.543 4.740 0.015 0.000 0.184 95 N C 1.692 177.222 175.510 0.034 0.000 1.016 95 N CA 1.413 54.625 53.050 0.271 0.000 0.872 95 N CB -0.582 38.036 38.487 0.219 0.000 0.973 95 N HN 0.661 nan 8.380 nan 0.000 0.433 96 K N -0.764 119.536 120.400 -0.166 0.000 2.360 96 K HA -0.175 4.154 4.320 0.015 0.000 0.201 96 K C 0.649 176.935 176.600 -0.525 0.000 1.046 96 K CA 1.072 57.134 56.287 -0.374 0.000 0.945 96 K CB -0.416 31.769 32.500 -0.524 0.000 0.750 96 K HN 0.407 nan 8.250 nan 0.000 0.464 97 Y N 1.008 121.225 120.300 -0.139 0.000 2.457 97 Y HA 0.306 4.850 4.550 -0.009 0.000 0.263 97 Y C 0.802 176.709 175.900 0.013 0.000 1.164 97 Y CA -0.533 57.443 58.100 -0.206 0.000 1.274 97 Y CB 0.680 39.014 38.460 -0.210 0.000 1.097 97 Y HN 0.102 nan 8.280 nan 0.000 0.523 98 A N 0.464 123.327 122.820 0.071 0.000 2.276 98 A HA 0.366 4.695 4.320 0.015 0.000 0.316 98 A C 0.685 178.298 177.584 0.048 0.000 1.229 98 A CA -0.462 51.557 52.037 -0.030 0.000 0.851 98 A CB 0.725 19.500 19.000 -0.375 0.000 1.165 98 A HN 0.346 nan 8.150 nan 0.000 0.513 99 L N 3.044 124.314 121.223 0.078 0.000 2.056 99 L HA 0.062 4.411 4.340 0.015 0.000 0.207 99 L C 1.237 178.173 176.870 0.111 0.000 1.078 99 L CA 2.903 57.807 54.840 0.106 0.000 0.749 99 L CB -0.377 41.756 42.059 0.123 0.000 0.901 99 L HN 0.896 nan 8.230 nan 0.000 0.433 100 T N -4.659 109.930 114.554 0.059 0.000 2.841 100 T HA 0.480 4.839 4.350 0.015 0.000 0.296 100 T C -0.777 173.896 174.700 -0.045 0.000 1.166 100 T CA -0.688 61.488 62.100 0.128 0.000 1.007 100 T CB 1.153 70.156 68.868 0.225 0.000 1.253 100 T HN -0.107 nan 8.240 nan 0.000 0.511 101 F N 0.641 120.622 119.950 0.053 0.000 2.495 101 F HA 0.692 5.226 4.527 0.012 0.000 0.327 101 F C 0.291 176.101 175.800 0.017 0.000 1.103 101 F CA -0.792 57.211 58.000 0.006 0.000 0.949 101 F CB 2.364 41.325 39.000 -0.064 0.000 1.142 101 F HN 0.659 nan 8.300 nan 0.000 0.457 102 K N 3.514 124.024 120.400 0.182 0.000 2.323 102 K HA 0.670 4.999 4.320 0.015 0.000 0.259 102 K C -1.470 175.252 176.600 0.203 0.000 0.947 102 K CA -0.742 55.648 56.287 0.172 0.000 0.819 102 K CB 1.001 33.570 32.500 0.116 0.000 1.109 102 K HN 0.548 nan 8.250 nan 0.000 0.429 103 M N 3.311 123.058 119.600 0.246 0.000 2.167 103 M HA 0.282 4.771 4.480 0.015 0.000 0.333 103 M C -0.523 176.020 176.300 0.406 0.000 1.030 103 M CA -0.726 54.768 55.300 0.324 0.000 0.963 103 M CB 1.471 34.221 32.600 0.250 0.000 1.589 103 M HN 0.414 nan 8.290 nan 0.000 0.431 104 N N 2.089 121.071 118.700 0.471 0.000 2.414 104 N HA 0.094 4.843 4.740 0.015 0.000 0.256 104 N C 0.530 176.450 175.510 0.684 0.000 1.029 104 N CA 0.025 53.386 53.050 0.518 0.000 0.948 104 N CB 0.521 39.326 38.487 0.530 0.000 1.102 104 N HN 0.671 nan 8.380 nan 0.000 0.496 105 F N 4.456 124.650 119.950 0.408 0.000 2.154 105 F HA -0.231 4.305 4.527 0.015 0.000 0.301 105 F C 2.054 178.081 175.800 0.378 0.000 1.087 105 F CA 1.951 60.185 58.000 0.391 0.000 1.274 105 F CB -0.045 39.085 39.000 0.217 0.000 1.009 105 F HN 0.668 nan 8.300 nan 0.000 0.485 106 A N -0.577 122.420 122.820 0.295 0.000 2.024 106 A HA -0.178 4.151 4.320 0.015 0.000 0.220 106 A C 1.928 179.374 177.584 -0.230 0.000 1.164 106 A CA 1.515 53.542 52.037 -0.018 0.000 0.643 106 A CB -1.471 17.462 19.000 -0.111 0.000 0.806 106 A HN 0.464 nan 8.150 nan 0.000 0.451 107 F N -2.547 117.417 119.950 0.023 0.000 2.661 107 F HA 0.023 4.561 4.527 0.019 0.000 0.298 107 F C 1.509 177.204 175.800 -0.175 0.000 1.137 107 F CA 0.781 58.712 58.000 -0.114 0.000 1.454 107 F CB -0.151 38.755 39.000 -0.157 0.000 1.103 107 F HN 0.299 nan 8.300 nan 0.000 0.577 108 Y N -2.036 118.351 120.300 0.145 0.000 2.449 108 Y HA 0.159 4.717 4.550 0.014 0.000 0.254 108 Y C 1.807 177.690 175.900 -0.028 0.000 1.140 108 Y CA -0.130 58.075 58.100 0.176 0.000 1.272 108 Y CB 0.108 38.599 38.460 0.052 0.000 1.114 108 Y HN -0.011 nan 8.280 nan 0.000 0.525 109 I N 1.119 121.585 120.570 -0.173 0.000 3.645 109 I HA 0.102 4.281 4.170 0.015 0.000 0.300 109 I C -1.093 174.918 176.117 -0.177 0.000 1.260 109 I CA -0.492 60.685 61.300 -0.206 0.000 1.365 109 I CB -0.497 37.317 38.000 -0.310 0.000 1.077 109 I HN -0.125 nan 8.210 nan 0.000 0.439 110 P HA -0.051 nan 4.420 nan 0.000 0.245 110 P C 0.275 177.257 177.300 -0.531 0.000 1.212 110 P CA 1.150 63.946 63.100 -0.508 0.000 0.774 110 P CB -0.236 31.070 31.700 -0.656 0.000 0.999 111 Y N -0.596 119.749 120.300 0.075 0.000 2.507 111 Y HA 0.466 5.025 4.550 0.015 0.000 0.254 111 Y C 1.750 177.700 175.900 0.084 0.000 1.171 111 Y CA 0.146 58.287 58.100 0.068 0.000 1.238 111 Y CB -0.275 38.278 38.460 0.155 0.000 1.148 111 Y HN 0.051 nan 8.280 nan 0.000 0.525 112 G N 0.707 109.589 108.800 0.136 0.000 2.527 112 G HA2 -0.348 3.621 3.960 0.015 0.000 0.227 112 G HA3 -0.348 3.621 3.960 0.015 0.000 0.227 112 G C 1.197 176.191 174.900 0.157 0.000 1.291 112 G CA 0.143 45.314 45.100 0.117 0.000 0.904 112 G HN 0.519 nan 8.290 nan 0.000 0.577 113 S N -0.669 115.107 115.700 0.127 0.000 2.400 113 S HA -0.084 4.395 4.470 0.015 0.000 0.232 113 S C 2.447 177.155 174.600 0.179 0.000 1.025 113 S CA 2.514 60.786 58.200 0.120 0.000 0.993 113 S CB -0.354 62.892 63.200 0.075 0.000 0.808 113 S HN 1.973 nan 8.310 nan 0.000 0.478 114 V N 2.710 122.771 119.914 0.246 0.000 2.287 114 V HA -0.074 4.055 4.120 0.015 0.000 0.248 114 V C 2.533 178.849 176.094 0.370 0.000 1.053 114 V CA 2.370 64.866 62.300 0.327 0.000 1.027 114 V CB -1.432 30.654 31.823 0.439 0.000 0.646 114 V HN 0.622 nan 8.190 nan 0.000 0.447 115 G N -0.317 108.753 108.800 0.450 0.000 2.443 115 G HA2 -0.167 3.802 3.960 0.015 0.000 0.219 115 G HA3 -0.167 3.802 3.960 0.015 0.000 0.219 115 G C 1.423 176.477 174.900 0.256 0.000 1.131 115 G CA 0.941 46.279 45.100 0.398 0.000 0.775 115 G HN 0.494 nan 8.290 nan 0.000 0.547 116 I N 1.615 122.325 120.570 0.234 0.000 2.353 116 I HA -0.046 4.133 4.170 0.015 0.000 0.248 116 I C 2.007 178.265 176.117 0.236 0.000 1.119 116 I CA 0.760 62.198 61.300 0.230 0.000 1.417 116 I CB -0.838 37.285 38.000 0.204 0.000 1.078 116 I HN 0.071 nan 8.210 nan 0.000 0.421 117 D N 1.066 121.593 120.400 0.213 0.000 2.117 117 D HA -0.121 4.528 4.640 0.015 0.000 0.197 117 D C 2.469 178.900 176.300 0.217 0.000 0.987 117 D CA 1.003 55.136 54.000 0.222 0.000 0.829 117 D CB -0.180 40.720 40.800 0.167 0.000 0.961 117 D HN 0.134 nan 8.370 nan 0.000 0.460 118 V N 1.086 121.070 119.914 0.117 0.000 2.295 118 V HA -0.217 3.912 4.120 0.015 0.000 0.246 118 V C 2.508 178.509 176.094 -0.154 0.000 1.049 118 V CA 1.098 63.279 62.300 -0.198 0.000 1.024 118 V CB -0.478 30.902 31.823 -0.738 0.000 0.648 118 V HN 0.127 nan 8.190 nan 0.000 0.447 119 L N 0.639 121.817 121.223 -0.076 0.000 2.017 119 L HA -0.174 4.175 4.340 0.015 0.000 0.208 119 L C 2.454 179.353 176.870 0.049 0.000 1.073 119 L CA 2.357 57.098 54.840 -0.165 0.000 0.745 119 L CB -0.747 41.199 42.059 -0.188 0.000 0.894 119 L HN 0.297 nan 8.230 nan 0.000 0.432 120 K N -0.034 120.429 120.400 0.106 0.000 2.074 120 K HA -0.213 4.116 4.320 0.015 0.000 0.209 120 K C 1.897 178.530 176.600 0.055 0.000 1.048 120 K CA 1.959 58.285 56.287 0.064 0.000 0.926 120 K CB -0.503 32.061 32.500 0.106 0.000 0.713 120 K HN 0.374 nan 8.250 nan 0.000 0.444 121 N N -0.099 118.642 118.700 0.067 0.000 2.244 121 N HA -0.095 4.654 4.740 0.015 0.000 0.183 121 N C 1.662 177.272 175.510 0.167 0.000 1.016 121 N CA 1.192 54.309 53.050 0.112 0.000 0.866 121 N CB -0.224 38.319 38.487 0.094 0.000 0.980 121 N HN 0.037 nan 8.380 nan 0.000 0.430 122 V N 0.505 120.446 119.914 0.046 0.000 2.295 122 V HA -0.199 3.930 4.120 0.015 0.000 0.246 122 V C 1.824 177.902 176.094 -0.027 0.000 1.049 122 V CA 1.381 63.688 62.300 0.011 0.000 1.024 122 V CB -0.625 31.109 31.823 -0.149 0.000 0.648 122 V HN 0.126 nan 8.190 nan 0.000 0.447 123 F N 0.548 120.454 119.950 -0.074 0.000 2.171 123 F HA -0.162 4.377 4.527 0.018 0.000 0.300 123 F C 2.286 178.066 175.800 -0.033 0.000 1.090 123 F CA 1.763 59.713 58.000 -0.082 0.000 1.293 123 F CB -0.519 38.377 39.000 -0.173 0.000 1.013 123 F HN 0.220 nan 8.300 nan 0.000 0.486 124 D N -1.236 119.236 120.400 0.121 0.000 2.117 124 D HA -0.224 4.425 4.640 0.015 0.000 0.197 124 D C 2.015 178.392 176.300 0.129 0.000 0.987 124 D CA 1.185 55.235 54.000 0.082 0.000 0.829 124 D CB -0.682 40.151 40.800 0.054 0.000 0.961 124 D HN 0.258 nan 8.370 nan 0.000 0.460 125 Y N 1.270 121.569 120.300 -0.000 0.000 2.145 125 Y HA -0.104 4.453 4.550 0.012 0.000 0.286 125 Y C 2.206 178.036 175.900 -0.117 0.000 1.145 125 Y CA 1.144 59.203 58.100 -0.069 0.000 1.148 125 Y CB -0.443 37.985 38.460 -0.054 0.000 0.981 125 Y HN -0.091 nan 8.280 nan 0.000 0.507 126 L N -1.559 119.591 121.223 -0.122 0.000 2.093 126 L HA -0.247 4.102 4.340 0.015 0.000 0.208 126 L C 2.238 179.012 176.870 -0.159 0.000 1.085 126 L CA 1.558 56.258 54.840 -0.233 0.000 0.755 126 L CB -0.854 41.040 42.059 -0.275 0.000 0.904 126 L HN 0.242 nan 8.230 nan 0.000 0.435 127 Y N 1.065 121.260 120.300 -0.175 0.000 2.165 127 Y HA -0.280 4.279 4.550 0.015 0.000 0.286 127 Y C 2.656 178.412 175.900 -0.240 0.000 1.155 127 Y CA 1.669 59.681 58.100 -0.147 0.000 1.164 127 Y CB 0.055 38.463 38.460 -0.087 0.000 0.978 127 Y HN 0.146 nan 8.280 nan 0.000 0.513 128 E N 0.187 120.248 120.200 -0.232 0.000 2.077 128 E HA -0.171 4.188 4.350 0.015 0.000 0.193 128 E C 2.193 178.286 176.600 -0.845 0.000 0.989 128 E CA 1.362 57.413 56.400 -0.582 0.000 0.800 128 E CB -0.488 28.839 29.700 -0.621 0.000 0.746 128 E HN 0.540 nan 8.360 nan 0.000 0.452 129 L N 0.608 121.441 121.223 -0.650 0.000 2.465 129 L HA 0.018 4.367 4.340 0.015 0.000 0.224 129 L C 1.001 177.685 176.870 -0.310 0.000 1.145 129 L CA 0.236 54.801 54.840 -0.459 0.000 0.834 129 L CB -0.494 41.326 42.059 -0.398 0.000 0.944 129 L HN 0.250 nan 8.230 nan 0.000 0.451 130 N N 0.621 119.124 118.700 -0.328 0.000 2.776 130 N HA -0.197 4.552 4.740 0.015 0.000 0.249 130 N C -0.237 175.208 175.510 -0.108 0.000 1.111 130 N CA -0.106 52.796 53.050 -0.248 0.000 0.711 130 N CB -0.655 37.695 38.487 -0.227 0.000 1.065 130 N HN 0.262 nan 8.380 nan 0.000 0.556 131 I N 1.250 121.777 120.570 -0.072 0.000 2.353 131 I HA 0.339 4.518 4.170 0.015 0.000 0.293 131 I C -1.996 174.188 176.117 0.112 0.000 0.992 131 I CA -1.985 59.346 61.300 0.053 0.000 1.268 131 I CB 1.301 39.370 38.000 0.115 0.000 1.387 131 I HN -0.044 nan 8.210 nan 0.000 0.478 132 P HA 0.051 nan 4.420 nan 0.000 0.266 132 P C -0.738 176.726 177.300 0.272 0.000 1.195 132 P CA -0.028 63.270 63.100 0.331 0.000 0.768 132 P CB 0.439 32.447 31.700 0.512 0.000 0.838 133 T N 0.353 115.015 114.554 0.180 0.000 2.893 133 T HA 0.774 5.133 4.350 0.015 0.000 0.293 133 T C -0.461 174.323 174.700 0.139 0.000 1.027 133 T CA -0.778 61.395 62.100 0.122 0.000 0.988 133 T CB 0.882 69.769 68.868 0.032 0.000 1.043 133 T HN 0.129 nan 8.240 nan 0.000 0.461 134 I N 2.356 123.053 120.570 0.212 0.000 2.498 134 I HA 0.419 4.598 4.170 0.015 0.000 0.290 134 I C -1.052 175.240 176.117 0.293 0.000 1.032 134 I CA -1.221 60.221 61.300 0.238 0.000 1.073 134 I CB 2.177 40.333 38.000 0.259 0.000 1.251 134 I HN 0.510 nan 8.210 nan 0.000 0.426 135 L N 5.793 127.151 121.223 0.224 0.000 2.255 135 L HA 0.385 4.734 4.340 0.015 0.000 0.289 135 L C -0.375 176.586 176.870 0.152 0.000 1.046 135 L CA 0.047 55.010 54.840 0.206 0.000 0.816 135 L CB 0.644 42.663 42.059 -0.066 0.000 1.197 135 L HN 0.433 nan 8.230 nan 0.000 0.427 136 D N 5.152 125.681 120.400 0.216 0.000 2.365 136 D HA 0.187 4.836 4.640 0.015 0.000 0.237 136 D C 0.232 176.650 176.300 0.196 0.000 1.190 136 D CA 0.246 54.360 54.000 0.190 0.000 0.867 136 D CB 0.962 41.885 40.800 0.204 0.000 1.050 136 D HN 0.714 nan 8.370 nan 0.000 0.491 137 M N 2.202 121.860 119.600 0.097 0.000 2.151 137 M HA 0.113 4.602 4.480 0.015 0.000 0.382 137 M C -0.226 176.052 176.300 -0.037 0.000 0.861 137 M CA -0.176 55.140 55.300 0.026 0.000 1.088 137 M CB 0.317 32.826 32.600 -0.152 0.000 2.060 137 M HN 0.159 nan 8.290 nan 0.000 0.695 138 K N 2.548 122.954 120.400 0.010 0.000 3.278 138 K HA -0.164 4.165 4.320 0.015 0.000 0.270 138 K C -0.229 176.351 176.600 -0.033 0.000 0.955 138 K CA 0.727 57.029 56.287 0.026 0.000 0.723 138 K CB -2.061 30.475 32.500 0.060 0.000 1.382 138 K HN 0.704 nan 8.250 nan 0.000 0.461 139 I N -1.056 119.449 120.570 -0.107 0.000 2.638 139 I HA 0.282 4.461 4.170 0.015 0.000 0.286 139 I C 0.274 176.367 176.117 -0.039 0.000 1.088 139 I CA -0.220 60.955 61.300 -0.208 0.000 1.397 139 I CB 0.982 38.723 38.000 -0.432 0.000 1.414 139 I HN 0.367 nan 8.210 nan 0.000 0.566 140 N N 2.612 121.317 118.700 0.009 0.000 2.446 140 N HA 0.587 5.336 4.740 0.015 0.000 0.272 140 N C -1.696 173.883 175.510 0.115 0.000 1.127 140 N CA -0.899 52.197 53.050 0.077 0.000 0.896 140 N CB 2.457 40.992 38.487 0.080 0.000 1.658 140 N HN 0.796 nan 8.380 nan 0.000 0.483 141 D N 0.196 120.662 120.400 0.110 0.000 2.827 141 D HA 0.202 4.852 4.640 0.015 0.000 0.336 141 D C -0.915 175.421 176.300 0.061 0.000 1.374 141 D CA -0.567 53.488 54.000 0.091 0.000 0.794 141 D CB 1.443 42.312 40.800 0.116 0.000 1.364 141 D HN 0.604 nan 8.370 nan 0.000 0.464 142 I N -0.953 119.639 120.570 0.037 0.000 2.938 142 I HA 0.434 4.613 4.170 0.015 0.000 0.285 142 I C 1.603 177.736 176.117 0.026 0.000 1.182 142 I CA 0.163 61.476 61.300 0.022 0.000 1.388 142 I CB 0.526 38.530 38.000 0.007 0.000 1.390 142 I HN 0.411 nan 8.210 nan 0.000 0.600 143 G N 2.673 111.487 108.800 0.024 0.000 2.476 143 G HA2 -0.344 3.625 3.960 0.015 0.000 0.218 143 G HA3 -0.344 3.625 3.960 0.015 0.000 0.218 143 G C 1.339 176.247 174.900 0.013 0.000 1.164 143 G CA 1.188 46.304 45.100 0.028 0.000 0.768 143 G HN 0.944 nan 8.290 nan 0.000 0.560 144 N N -0.050 118.649 118.700 -0.002 0.000 2.223 144 N HA -0.108 4.641 4.740 0.015 0.000 0.185 144 N C 1.990 177.476 175.510 -0.041 0.000 1.016 144 N CA 1.706 54.744 53.050 -0.019 0.000 0.863 144 N CB -0.053 38.421 38.487 -0.022 0.000 0.983 144 N HN 0.269 nan 8.380 nan 0.000 0.429 145 T N 0.635 115.163 114.554 -0.045 0.000 2.894 145 T HA -0.044 4.315 4.350 0.015 0.000 0.258 145 T C 2.018 176.645 174.700 -0.122 0.000 1.043 145 T CA 1.132 63.175 62.100 -0.096 0.000 1.141 145 T CB -0.201 68.622 68.868 -0.075 0.000 0.873 145 T HN 0.313 nan 8.240 nan 0.000 0.449 146 V N 0.770 120.677 119.914 -0.012 0.000 2.720 146 V HA -0.113 4.016 4.120 0.015 0.000 0.256 146 V C 2.052 178.178 176.094 0.053 0.000 1.082 146 V CA 1.424 63.773 62.300 0.081 0.000 1.101 146 V CB -0.861 31.061 31.823 0.165 0.000 0.693 146 V HN 0.366 nan 8.190 nan 0.000 0.479 147 K N 0.957 121.361 120.400 0.007 0.000 2.113 147 K HA -0.194 4.135 4.320 0.015 0.000 0.208 147 K C 2.130 178.715 176.600 -0.025 0.000 1.047 147 K CA 1.944 58.233 56.287 0.004 0.000 0.928 147 K CB -0.410 32.078 32.500 -0.019 0.000 0.716 147 K HN 0.600 nan 8.250 nan 0.000 0.446 148 N N 0.104 118.736 118.700 -0.115 0.000 2.120 148 N HA -0.162 4.587 4.740 0.015 0.000 0.188 148 N C 1.789 177.226 175.510 -0.122 0.000 1.024 148 N CA 1.400 54.344 53.050 -0.177 0.000 0.852 148 N CB -0.323 37.965 38.487 -0.331 0.000 1.003 148 N HN 0.237 nan 8.380 nan 0.000 0.424 149 Y N 1.579 121.861 120.300 -0.030 0.000 2.181 149 Y HA -0.043 4.517 4.550 0.016 0.000 0.288 149 Y C 2.636 178.523 175.900 -0.021 0.000 1.146 149 Y CA 0.712 58.796 58.100 -0.026 0.000 1.164 149 Y CB -0.608 37.817 38.460 -0.059 0.000 0.982 149 Y HN 0.022 nan 8.280 nan 0.000 0.515 150 R N 0.881 121.484 120.500 0.172 0.000 2.096 150 R HA -0.249 4.100 4.340 0.015 0.000 0.240 150 R C 2.374 178.712 176.300 0.064 0.000 1.139 150 R CA 2.168 58.367 56.100 0.166 0.000 0.952 150 R CB -0.266 30.127 30.300 0.155 0.000 0.854 150 R HN 0.303 nan 8.270 nan 0.000 0.436 151 K N -0.517 119.910 120.400 0.045 0.000 2.026 151 K HA -0.204 4.125 4.320 0.015 0.000 0.208 151 K C 2.017 178.642 176.600 0.042 0.000 1.048 151 K CA 1.718 58.022 56.287 0.028 0.000 0.929 151 K CB -0.339 32.174 32.500 0.021 0.000 0.713 151 K HN 0.152 nan 8.250 nan 0.000 0.439 152 F N 1.610 121.503 119.950 -0.094 0.000 2.102 152 F HA -0.132 4.404 4.527 0.015 0.000 0.298 152 F C 1.743 177.439 175.800 -0.174 0.000 1.105 152 F CA 1.419 59.358 58.000 -0.102 0.000 1.239 152 F CB -0.180 38.751 39.000 -0.114 0.000 0.991 152 F HN -0.017 nan 8.300 nan 0.000 0.474 153 I N -1.263 119.016 120.570 -0.485 0.000 2.233 153 I HA -0.251 3.928 4.170 0.015 0.000 0.243 153 I C 1.842 177.399 176.117 -0.933 0.000 1.093 153 I CA 1.244 61.994 61.300 -0.916 0.000 1.380 153 I CB -0.451 36.948 38.000 -1.002 0.000 1.067 153 I HN 0.031 nan 8.210 nan 0.000 0.413 154 F N 0.233 119.905 119.950 -0.464 0.000 2.656 154 F HA 0.089 4.625 4.527 0.015 0.000 0.291 154 F C 2.289 177.869 175.800 -0.367 0.000 1.122 154 F CA 0.426 58.082 58.000 -0.573 0.000 1.427 154 F CB -0.109 38.132 39.000 -1.266 0.000 1.125 154 F HN -0.020 nan 8.300 nan 0.000 0.583 155 E N -1.440 118.693 120.200 -0.113 0.000 2.152 155 E HA -0.075 4.284 4.350 0.015 0.000 0.195 155 E C 1.556 178.109 176.600 -0.079 0.000 0.934 155 E CA 0.439 56.810 56.400 -0.048 0.000 0.869 155 E CB -0.368 29.339 29.700 0.012 0.000 0.842 155 E HN 0.327 nan 8.360 nan 0.000 0.472 156 Y N 1.963 122.137 120.300 -0.210 0.000 2.130 156 Y HA -0.064 4.495 4.550 0.015 0.000 0.287 156 Y C 2.030 177.734 175.900 -0.327 0.000 1.124 156 Y CA 1.392 59.364 58.100 -0.214 0.000 1.118 156 Y CB -0.088 38.298 38.460 -0.123 0.000 0.994 156 Y HN -0.110 nan 8.280 nan 0.000 0.497 157 L N 0.258 121.167 121.223 -0.522 0.000 2.291 157 L HA -0.117 4.232 4.340 0.015 0.000 0.214 157 L C 0.818 177.438 176.870 -0.416 0.000 1.120 157 L CA 1.082 55.526 54.840 -0.659 0.000 0.799 157 L CB -0.491 40.834 42.059 -1.224 0.000 0.925 157 L HN 0.179 nan 8.230 nan 0.000 0.446 158 K N 0.077 120.269 120.400 -0.346 0.000 3.071 158 K HA -0.175 4.154 4.320 0.015 0.000 0.265 158 K C 0.448 177.033 176.600 -0.025 0.000 1.060 158 K CA 0.324 56.500 56.287 -0.186 0.000 0.767 158 K CB -1.760 30.545 32.500 -0.325 0.000 1.241 158 K HN 0.271 nan 8.250 nan 0.000 0.486 159 S N 0.459 116.060 115.700 -0.165 0.000 2.573 159 S HA 0.005 4.484 4.470 0.015 0.000 0.277 159 S C 1.104 175.731 174.600 0.046 0.000 1.346 159 S CA -0.401 57.782 58.200 -0.028 0.000 1.034 159 S CB 0.621 63.591 63.200 -0.384 0.000 0.879 159 S HN 0.197 nan 8.310 nan 0.000 0.528 160 D N 0.919 121.295 120.400 -0.039 0.000 2.289 160 D HA 0.110 4.759 4.640 0.015 0.000 0.207 160 D C 0.595 176.673 176.300 -0.370 0.000 0.966 160 D CA 0.707 54.522 54.000 -0.308 0.000 0.868 160 D CB 0.217 40.500 40.800 -0.861 0.000 0.943 160 D HN 0.575 nan 8.370 nan 0.000 0.514 161 S N -0.804 114.791 115.700 -0.175 0.000 2.643 161 S HA 0.602 5.081 4.470 0.015 0.000 0.270 161 S C -0.613 174.019 174.600 0.054 0.000 1.166 161 S CA -0.967 57.244 58.200 0.019 0.000 0.815 161 S CB 2.156 65.318 63.200 -0.065 0.000 1.139 161 S HN 0.311 nan 8.310 nan 0.000 0.472 162 C N -0.280 119.125 119.300 0.174 0.000 3.332 162 C HA 0.965 5.434 4.460 0.015 0.000 0.329 162 C C -0.132 175.006 174.990 0.248 0.000 1.434 162 C CA -0.056 59.027 59.018 0.108 0.000 1.314 162 C CB 0.746 28.434 27.740 -0.086 0.000 1.664 162 C HN 1.394 nan 8.230 nan 0.000 0.457 163 T N -0.403 114.265 114.554 0.190 0.000 2.895 163 T HA 0.787 5.146 4.350 0.015 0.000 0.283 163 T C -0.729 174.056 174.700 0.140 0.000 1.014 163 T CA -0.497 61.739 62.100 0.226 0.000 1.037 163 T CB 1.345 70.329 68.868 0.193 0.000 1.006 163 T HN 1.252 nan 8.240 nan 0.000 0.468 164 V N 2.194 122.205 119.914 0.161 0.000 2.888 164 V HA 0.546 4.675 4.120 0.015 0.000 0.309 164 V C -0.882 175.290 176.094 0.131 0.000 1.114 164 V CA -1.056 61.316 62.300 0.119 0.000 0.940 164 V CB 2.243 34.147 31.823 0.134 0.000 1.021 164 V HN 1.010 nan 8.190 nan 0.000 0.426 165 N N 3.287 122.051 118.700 0.106 0.000 2.469 165 N HA 0.379 5.128 4.740 0.015 0.000 0.253 165 N C 0.301 175.889 175.510 0.130 0.000 0.970 165 N CA -0.623 52.500 53.050 0.123 0.000 0.940 165 N CB 1.329 39.880 38.487 0.107 0.000 1.128 165 N HN 0.759 nan 8.380 nan 0.000 0.503 166 I N 1.181 121.835 120.570 0.140 0.000 3.810 166 I HA 0.145 4.324 4.170 0.015 0.000 0.322 166 I C 1.154 177.334 176.117 0.105 0.000 1.288 166 I CA -0.385 60.982 61.300 0.112 0.000 1.143 166 I CB -0.385 37.675 38.000 0.100 0.000 1.012 166 I HN 0.341 nan 8.210 nan 0.000 0.423 167 Y N 1.937 122.255 120.300 0.030 0.000 2.193 167 Y HA -0.250 4.309 4.550 0.015 0.000 0.285 167 Y C 2.303 178.201 175.900 -0.004 0.000 1.166 167 Y CA 1.934 60.038 58.100 0.006 0.000 1.181 167 Y CB -0.155 38.298 38.460 -0.012 0.000 0.976 167 Y HN 0.221 nan 8.280 nan 0.000 0.520 168 M N -0.678 118.895 119.600 -0.045 0.000 2.296 168 M HA 0.043 4.532 4.480 0.015 0.000 0.265 168 M C 0.765 176.985 176.300 -0.133 0.000 1.064 168 M CA 1.362 56.598 55.300 -0.106 0.000 1.109 168 M CB -0.255 32.345 32.600 0.000 0.000 1.396 168 M HN 0.372 nan 8.290 nan 0.000 0.430 169 G N -1.095 107.652 108.800 -0.088 0.000 2.318 169 G HA2 0.024 3.993 3.960 0.015 0.000 0.302 169 G HA3 0.024 3.993 3.960 0.015 0.000 0.302 169 G C 0.120 175.014 174.900 -0.010 0.000 1.633 169 G CA -0.182 44.880 45.100 -0.064 0.000 0.965 169 G HN 0.156 nan 8.290 nan 0.000 0.698 170 T N -1.194 113.357 114.554 -0.004 0.000 2.995 170 T HA -0.057 4.302 4.350 0.015 0.000 0.269 170 T C 1.790 176.508 174.700 0.031 0.000 1.091 170 T CA 1.737 63.853 62.100 0.026 0.000 1.128 170 T CB -0.119 68.764 68.868 0.026 0.000 0.891 170 T HN 0.295 nan 8.240 nan 0.000 0.492 171 N N 1.831 120.538 118.700 0.012 0.000 2.381 171 N HA 0.012 4.761 4.740 0.015 0.000 0.182 171 N C 1.887 177.424 175.510 0.044 0.000 1.025 171 N CA 1.345 54.406 53.050 0.019 0.000 0.888 171 N CB -0.524 37.962 38.487 -0.002 0.000 0.965 171 N HN 0.799 nan 8.380 nan 0.000 0.438 172 M N -0.945 118.682 119.600 0.046 0.000 2.202 172 M HA -0.090 4.399 4.480 0.015 0.000 0.262 172 M C 1.417 177.769 176.300 0.087 0.000 1.063 172 M CA 1.463 56.802 55.300 0.065 0.000 1.097 172 M CB -0.568 32.073 32.600 0.069 0.000 1.382 172 M HN -0.028 nan 8.290 nan 0.000 0.413 173 L N 0.695 121.972 121.223 0.090 0.000 2.261 173 L HA -0.146 4.203 4.340 0.015 0.000 0.216 173 L C 2.372 179.313 176.870 0.119 0.000 1.114 173 L CA 1.312 56.215 54.840 0.105 0.000 0.777 173 L CB -0.667 41.453 42.059 0.101 0.000 0.910 173 L HN 0.425 nan 8.230 nan 0.000 0.440 174 K N -0.541 119.930 120.400 0.119 0.000 2.288 174 K HA -0.087 4.242 4.320 0.015 0.000 0.201 174 K C 0.945 177.638 176.600 0.154 0.000 1.048 174 K CA 0.763 57.140 56.287 0.149 0.000 0.956 174 K CB 0.055 32.640 32.500 0.142 0.000 0.746 174 K HN 0.303 nan 8.250 nan 0.000 0.461 175 D N -0.064 120.406 120.400 0.116 0.000 2.369 175 D HA 0.128 4.777 4.640 0.015 0.000 0.211 175 D C 1.373 177.739 176.300 0.111 0.000 1.077 175 D CA 0.452 54.509 54.000 0.095 0.000 0.842 175 D CB 0.573 41.416 40.800 0.071 0.000 0.947 175 D HN 0.180 nan 8.370 nan 0.000 0.509 176 I N -0.634 120.017 120.570 0.134 0.000 3.443 176 I HA -0.041 4.139 4.170 0.015 0.000 0.277 176 I C 1.727 177.931 176.117 0.144 0.000 1.169 176 I CA 0.360 61.761 61.300 0.170 0.000 1.419 176 I CB 0.587 38.694 38.000 0.180 0.000 1.331 176 I HN -0.067 nan 8.210 nan 0.000 0.458 177 C N 0.123 119.492 119.300 0.116 0.000 2.697 177 C HA 0.140 4.609 4.460 0.015 0.000 0.267 177 C C 0.248 175.292 174.990 0.089 0.000 1.278 177 C CA -0.055 59.003 59.018 0.067 0.000 1.708 177 C CB -1.213 26.565 27.740 0.063 0.000 1.860 177 C HN 0.371 nan 8.230 nan 0.000 0.589 178 Y N 0.850 121.101 120.300 -0.081 0.000 2.433 178 Y HA 0.505 5.064 4.550 0.015 0.000 0.337 178 Y C -1.290 174.510 175.900 -0.166 0.000 1.026 178 Y CA -1.275 56.667 58.100 -0.264 0.000 1.037 178 Y CB 0.803 39.107 38.460 -0.261 0.000 1.245 178 Y HN 0.015 nan 8.280 nan 0.000 0.443 179 D N 4.552 124.412 120.400 -0.901 0.000 2.441 179 D HA 0.147 4.796 4.640 0.015 0.000 0.231 179 D C 0.486 176.151 176.300 -1.058 0.000 1.073 179 D CA -0.116 53.493 54.000 -0.650 0.000 0.850 179 D CB 1.411 42.038 40.800 -0.287 0.000 1.062 179 D HN 0.893 nan 8.370 nan 0.000 0.524 180 E N 2.536 122.280 120.200 -0.760 0.000 2.208 180 E HA -0.141 4.218 4.350 0.015 0.000 0.193 180 E C 0.984 177.418 176.600 -0.276 0.000 0.988 180 E CA 0.990 57.088 56.400 -0.504 0.000 0.828 180 E CB 0.400 30.070 29.700 -0.050 0.000 0.763 180 E HN 0.534 nan 8.360 nan 0.000 0.478 181 E N 0.160 120.225 120.200 -0.225 0.000 2.072 181 E HA -0.130 4.229 4.350 0.015 0.000 0.191 181 E C 1.631 178.149 176.600 -0.138 0.000 0.985 181 E CA 1.108 57.426 56.400 -0.137 0.000 0.801 181 E CB 0.171 29.811 29.700 -0.100 0.000 0.750 181 E HN 0.090 nan 8.360 nan 0.000 0.452 182 K N -0.078 120.206 120.400 -0.193 0.000 2.354 182 K HA 0.092 4.421 4.320 0.015 0.000 0.194 182 K C 0.041 176.525 176.600 -0.193 0.000 1.038 182 K CA -0.023 56.171 56.287 -0.156 0.000 1.052 182 K CB 0.277 32.700 32.500 -0.129 0.000 0.861 182 K HN 0.090 nan 8.250 nan 0.000 0.535 183 N N 1.999 120.512 118.700 -0.311 0.000 2.725 183 N HA -0.174 4.575 4.740 0.015 0.000 0.251 183 N C -1.430 173.901 175.510 -0.298 0.000 1.031 183 N CA 0.517 53.399 53.050 -0.279 0.000 0.720 183 N CB -0.389 38.076 38.487 -0.037 0.000 0.930 183 N HN 0.204 nan 8.380 nan 0.000 0.543 184 K N 1.171 121.239 120.400 -0.553 0.000 2.203 184 K HA 0.380 4.709 4.320 0.015 0.000 0.251 184 K C -1.015 175.039 176.600 -0.910 0.000 0.944 184 K CA -0.450 55.495 56.287 -0.572 0.000 0.829 184 K CB 1.102 33.263 32.500 -0.566 0.000 1.125 184 K HN 0.091 nan 8.250 nan 0.000 0.430 185 Y N 0.736 120.668 120.300 -0.613 0.000 2.446 185 Y HA 0.421 4.980 4.550 0.015 0.000 0.338 185 Y C -0.571 174.833 175.900 -0.827 0.000 1.055 185 Y CA -0.731 57.069 58.100 -0.500 0.000 1.101 185 Y CB 1.313 39.647 38.460 -0.210 0.000 1.221 185 Y HN 0.422 nan 8.280 nan 0.000 0.460 186 Y N -0.819 119.344 120.300 -0.227 0.000 2.609 186 Y HA 0.558 5.117 4.550 0.015 0.000 0.342 186 Y C -0.298 175.341 175.900 -0.434 0.000 1.058 186 Y CA -1.355 56.406 58.100 -0.565 0.000 1.055 186 Y CB 2.042 39.645 38.460 -1.428 0.000 1.292 186 Y HN 0.410 nan 8.280 nan 0.000 0.476 187 S N 0.642 116.175 115.700 -0.278 0.000 2.608 187 S HA 0.927 5.406 4.470 0.015 0.000 0.291 187 S C -0.755 173.691 174.600 -0.256 0.000 1.146 187 S CA -0.540 57.400 58.200 -0.433 0.000 1.043 187 S CB 1.436 64.183 63.200 -0.755 0.000 1.037 187 S HN 0.774 nan 8.310 nan 0.000 0.520 188 A N 1.456 124.073 122.820 -0.339 0.000 2.587 188 A HA 0.803 5.132 4.320 0.015 0.000 0.293 188 A C -1.832 175.628 177.584 -0.207 0.000 1.087 188 A CA -0.698 51.276 52.037 -0.104 0.000 0.692 188 A CB 0.827 19.872 19.000 0.075 0.000 1.291 188 A HN 0.625 nan 8.150 nan 0.000 0.407 189 F N 1.077 121.133 119.950 0.177 0.000 2.426 189 F HA 0.504 5.041 4.527 0.016 0.000 0.348 189 F C 0.615 176.548 175.800 0.220 0.000 1.124 189 F CA -0.557 57.586 58.000 0.238 0.000 1.008 189 F CB 2.112 41.268 39.000 0.260 0.000 1.139 189 F HN 0.520 nan 8.300 nan 0.000 0.452 190 V N 2.576 122.742 119.914 0.420 0.000 2.617 190 V HA 0.520 4.649 4.120 0.015 0.000 0.298 190 V C -0.098 176.186 176.094 0.316 0.000 1.048 190 V CA -1.137 61.358 62.300 0.325 0.000 0.964 190 V CB 1.368 33.359 31.823 0.280 0.000 1.004 190 V HN 0.603 nan 8.190 nan 0.000 0.466 191 L N 3.991 125.349 121.223 0.224 0.000 2.462 191 L HA 0.225 4.574 4.340 0.015 0.000 0.272 191 L C 0.829 177.787 176.870 0.147 0.000 1.166 191 L CA 0.007 54.953 54.840 0.177 0.000 0.880 191 L CB 0.873 43.014 42.059 0.136 0.000 1.142 191 L HN 0.651 nan 8.230 nan 0.000 0.473 192 V N 1.793 121.781 119.914 0.124 0.000 3.134 192 V HA 0.163 4.292 4.120 0.015 0.000 0.222 192 V C 0.096 176.234 176.094 0.073 0.000 1.247 192 V CA 0.450 62.797 62.300 0.078 0.000 1.281 192 V CB 0.629 32.441 31.823 -0.018 0.000 1.169 192 V HN 0.705 nan 8.190 nan 0.000 0.512 193 K N 1.622 122.033 120.400 0.019 0.000 2.507 193 K HA 0.516 4.845 4.320 0.015 0.000 0.252 193 K C -0.438 176.143 176.600 -0.031 0.000 0.943 193 K CA -0.055 56.192 56.287 -0.067 0.000 0.808 193 K CB 1.638 34.002 32.500 -0.227 0.000 1.142 193 K HN 0.491 nan 8.250 nan 0.000 0.426 194 T N -0.498 114.041 114.554 -0.026 0.000 2.936 194 T HA 0.298 4.657 4.350 0.015 0.000 0.282 194 T C 0.954 175.633 174.700 -0.035 0.000 1.003 194 T CA -0.142 61.953 62.100 -0.007 0.000 1.005 194 T CB 1.296 70.177 68.868 0.020 0.000 1.097 194 T HN 0.595 nan 8.240 nan 0.000 0.532 195 T N -2.004 112.538 114.554 -0.019 0.000 3.081 195 T HA 0.124 4.483 4.350 0.015 0.000 0.250 195 T C 0.545 175.229 174.700 -0.027 0.000 1.100 195 T CA -0.373 61.707 62.100 -0.033 0.000 1.038 195 T CB -0.985 67.874 68.868 -0.015 0.000 0.962 195 T HN 0.846 nan 8.240 nan 0.000 0.516 196 N N 2.811 121.501 118.700 -0.016 0.000 2.479 196 N HA 0.197 4.946 4.740 0.015 0.000 0.257 196 N C -1.681 173.810 175.510 -0.033 0.000 1.232 196 N CA -1.459 51.583 53.050 -0.014 0.000 0.920 196 N CB 0.330 38.815 38.487 -0.004 0.000 1.105 196 N HN -0.037 nan 8.380 nan 0.000 0.444 197 P HA -0.164 nan 4.420 nan 0.000 0.218 197 P C -0.073 177.195 177.300 -0.054 0.000 1.149 197 P CA 1.331 64.409 63.100 -0.037 0.000 0.817 197 P CB -0.034 31.651 31.700 -0.024 0.000 0.785 198 D N -0.463 119.900 120.400 -0.062 0.000 2.395 198 D HA -0.011 4.638 4.640 0.015 0.000 0.226 198 D C 1.141 177.371 176.300 -0.116 0.000 1.146 198 D CA 0.019 53.963 54.000 -0.094 0.000 0.830 198 D CB -0.707 40.028 40.800 -0.109 0.000 0.958 198 D HN 0.131 nan 8.370 nan 0.000 0.501 199 S N -0.354 115.294 115.700 -0.087 0.000 2.462 199 S HA -0.156 4.323 4.470 0.015 0.000 0.243 199 S C 1.979 176.521 174.600 -0.096 0.000 1.003 199 S CA 0.661 58.816 58.200 -0.076 0.000 0.970 199 S CB -0.340 62.823 63.200 -0.062 0.000 0.762 199 S HN 0.372 nan 8.310 nan 0.000 0.510 200 A N 1.368 124.118 122.820 -0.116 0.000 2.067 200 A HA 0.258 4.587 4.320 0.015 0.000 0.217 200 A C 1.985 179.485 177.584 -0.140 0.000 1.156 200 A CA 0.690 52.666 52.037 -0.103 0.000 0.683 200 A CB -0.674 18.272 19.000 -0.089 0.000 0.808 200 A HN 0.575 nan 8.150 nan 0.000 0.455 201 I N -1.613 118.797 120.570 -0.266 0.000 2.194 201 I HA -0.290 3.889 4.170 0.015 0.000 0.246 201 I C 1.809 177.603 176.117 -0.540 0.000 1.093 201 I CA 1.879 62.894 61.300 -0.476 0.000 1.355 201 I CB -0.007 37.573 38.000 -0.699 0.000 1.046 201 I HN 0.370 nan 8.210 nan 0.000 0.413 202 F N -0.439 119.487 119.950 -0.041 0.000 2.553 202 F HA 0.123 4.659 4.527 0.015 0.000 0.282 202 F C 2.432 178.230 175.800 -0.003 0.000 1.089 202 F CA 0.143 58.118 58.000 -0.041 0.000 1.411 202 F CB -0.750 38.183 39.000 -0.113 0.000 1.125 202 F HN -0.077 nan 8.300 nan 0.000 0.610 203 Q N 0.416 120.304 119.800 0.148 0.000 2.230 203 Q HA -0.074 4.275 4.340 0.015 0.000 0.202 203 Q C 1.585 177.693 176.000 0.181 0.000 0.963 203 Q CA 1.281 57.175 55.803 0.152 0.000 0.866 203 Q CB 0.029 28.820 28.738 0.087 0.000 0.931 203 Q HN 0.375 nan 8.270 nan 0.000 0.452 204 K N -0.939 119.522 120.400 0.101 0.000 2.387 204 K HA 0.119 4.448 4.320 0.015 0.000 0.197 204 K C 1.386 178.025 176.600 0.064 0.000 1.127 204 K CA 0.123 56.473 56.287 0.106 0.000 0.950 204 K CB 0.428 32.951 32.500 0.040 0.000 1.017 204 K HN -0.007 nan 8.250 nan 0.000 0.519 205 N N 1.048 119.772 118.700 0.039 0.000 2.216 205 N HA 0.001 4.750 4.740 0.015 0.000 0.183 205 N C 0.315 175.862 175.510 0.063 0.000 1.017 205 N CA 0.663 53.733 53.050 0.032 0.000 0.861 205 N CB 0.012 38.499 38.487 -0.000 0.000 0.986 205 N HN 0.048 nan 8.380 nan 0.000 0.428 206 L N 1.063 122.349 121.223 0.105 0.000 2.416 206 L HA 0.184 4.533 4.340 0.015 0.000 0.272 206 L C 0.520 177.429 176.870 0.065 0.000 1.161 206 L CA -0.173 54.731 54.840 0.107 0.000 0.845 206 L CB 0.704 42.857 42.059 0.157 0.000 1.119 206 L HN 0.138 nan 8.230 nan 0.000 0.464 207 S N 3.103 118.828 115.700 0.042 0.000 2.638 207 S HA 0.749 5.228 4.470 0.015 0.000 0.274 207 S C -1.190 173.414 174.600 0.006 0.000 1.157 207 S CA -0.936 57.269 58.200 0.009 0.000 0.826 207 S CB 2.180 65.375 63.200 -0.007 0.000 1.139 207 S HN 0.411 nan 8.310 nan 0.000 0.474 208 L N 1.637 122.853 121.223 -0.011 0.000 2.404 208 L HA 0.615 4.964 4.340 0.015 0.000 0.272 208 L C -0.179 176.682 176.870 -0.014 0.000 0.980 208 L CA 0.405 55.241 54.840 -0.007 0.000 0.836 208 L CB 0.230 42.285 42.059 -0.007 0.000 1.238 208 L HN 0.936 nan 8.230 nan 0.000 0.408 209 D N 2.616 123.012 120.400 -0.007 0.000 3.845 209 D HA -0.303 4.346 4.640 0.015 0.000 0.144 209 D C -0.095 176.195 176.300 -0.016 0.000 0.889 209 D CA 1.658 55.653 54.000 -0.008 0.000 1.096 209 D CB -0.204 40.592 40.800 -0.006 0.000 0.515 209 D HN 0.755 nan 8.370 nan 0.000 0.525 210 N N 1.720 120.405 118.700 -0.024 0.000 2.535 210 N HA 0.169 4.918 4.740 0.015 0.000 0.294 210 N C -0.679 174.788 175.510 -0.072 0.000 1.408 210 N CA 0.106 53.134 53.050 -0.036 0.000 0.927 210 N CB 0.796 39.269 38.487 -0.023 0.000 1.276 210 N HN 0.211 nan 8.380 nan 0.000 0.505 211 K N 0.830 121.178 120.400 -0.087 0.000 2.292 211 K HA 0.318 4.647 4.320 0.015 0.000 0.257 211 K C 0.008 176.512 176.600 -0.159 0.000 0.940 211 K CA -0.499 55.693 56.287 -0.157 0.000 0.811 211 K CB 2.282 34.701 32.500 -0.136 0.000 1.120 211 K HN 0.040 nan 8.250 nan 0.000 0.428 212 Q N 0.623 120.275 119.800 -0.247 0.000 2.368 212 Q HA 0.142 4.491 4.340 0.015 0.000 0.237 212 Q C 1.124 177.010 176.000 -0.190 0.000 0.987 212 Q CA -0.116 55.588 55.803 -0.166 0.000 0.896 212 Q CB 1.107 29.788 28.738 -0.095 0.000 1.241 212 Q HN 0.838 nan 8.270 nan 0.000 0.485 213 A N 1.824 124.628 122.820 -0.026 0.000 1.927 213 A HA -0.279 4.050 4.320 0.015 0.000 0.220 213 A C 1.829 179.415 177.584 0.003 0.000 1.185 213 A CA 2.276 54.329 52.037 0.026 0.000 0.639 213 A CB -1.037 18.034 19.000 0.120 0.000 0.820 213 A HN 0.912 nan 8.150 nan 0.000 0.451 214 Y N -0.646 119.638 120.300 -0.028 0.000 2.224 214 Y HA -0.065 4.495 4.550 0.016 0.000 0.289 214 Y C 1.903 177.757 175.900 -0.076 0.000 1.146 214 Y CA 1.231 59.300 58.100 -0.050 0.000 1.182 214 Y CB -0.973 37.453 38.460 -0.055 0.000 0.983 214 Y HN 0.007 nan 8.280 nan 0.000 0.524 215 V N 1.344 120.769 119.914 -0.815 0.000 2.307 215 V HA -0.265 3.864 4.120 0.015 0.000 0.245 215 V C 2.563 178.571 176.094 -0.143 0.000 1.045 215 V CA 1.660 63.667 62.300 -0.488 0.000 1.024 215 V CB -0.625 30.824 31.823 -0.623 0.000 0.651 215 V HN 0.452 nan 8.190 nan 0.000 0.449 216 I N -0.452 120.035 120.570 -0.138 0.000 2.179 216 I HA -0.302 3.877 4.170 0.015 0.000 0.242 216 I C 2.427 178.530 176.117 -0.022 0.000 1.088 216 I CA 2.105 63.380 61.300 -0.041 0.000 1.357 216 I CB -0.865 37.117 38.000 -0.031 0.000 1.051 216 I HN 0.362 nan 8.210 nan 0.000 0.409 217 M N 0.657 120.240 119.600 -0.028 0.000 2.117 217 M HA -0.195 4.294 4.480 0.015 0.000 0.262 217 M C 2.404 178.663 176.300 -0.067 0.000 1.065 217 M CA 2.186 57.482 55.300 -0.006 0.000 1.114 217 M CB -0.115 32.510 32.600 0.041 0.000 1.361 217 M HN 0.220 nan 8.290 nan 0.000 0.408 218 A N -0.375 122.309 122.820 -0.226 0.000 1.883 218 A HA -0.274 4.055 4.320 0.015 0.000 0.217 218 A C 1.933 179.347 177.584 -0.284 0.000 1.186 218 A CA 2.122 53.822 52.037 -0.562 0.000 0.624 218 A CB -0.953 17.460 19.000 -0.978 0.000 0.822 218 A HN 0.618 nan 8.150 nan 0.000 0.444 219 Q N -0.306 119.416 119.800 -0.130 0.000 2.084 219 Q HA -0.151 4.198 4.340 0.015 0.000 0.202 219 Q C 1.916 177.958 176.000 0.069 0.000 0.978 219 Q CA 1.910 57.744 55.803 0.052 0.000 0.844 219 Q CB -0.241 28.621 28.738 0.206 0.000 0.898 219 Q HN 0.649 nan 8.270 nan 0.000 0.426 220 E N -0.304 119.924 120.200 0.048 0.000 2.110 220 E HA -0.141 4.218 4.350 0.015 0.000 0.193 220 E C 1.807 178.454 176.600 0.079 0.000 0.988 220 E CA 1.093 57.526 56.400 0.055 0.000 0.804 220 E CB -0.274 29.447 29.700 0.036 0.000 0.745 220 E HN 0.475 nan 8.360 nan 0.000 0.458 221 A N 1.236 124.122 122.820 0.109 0.000 1.898 221 A HA -0.119 4.210 4.320 0.015 0.000 0.216 221 A C 2.356 180.030 177.584 0.150 0.000 1.181 221 A CA 0.924 53.057 52.037 0.161 0.000 0.620 221 A CB -0.658 18.507 19.000 0.276 0.000 0.819 221 A HN 0.158 nan 8.150 nan 0.000 0.442 222 L N -0.352 120.964 121.223 0.155 0.000 2.083 222 L HA -0.200 4.149 4.340 0.015 0.000 0.209 222 L C 2.270 179.205 176.870 0.108 0.000 1.083 222 L CA 1.211 56.119 54.840 0.113 0.000 0.752 222 L CB -0.671 41.455 42.059 0.111 0.000 0.899 222 L HN 0.366 nan 8.230 nan 0.000 0.433 223 N N -0.200 118.566 118.700 0.110 0.000 2.104 223 N HA -0.239 4.510 4.740 0.015 0.000 0.190 223 N C 1.700 177.279 175.510 0.114 0.000 1.024 223 N CA 1.403 54.514 53.050 0.103 0.000 0.853 223 N CB -0.267 38.269 38.487 0.082 0.000 1.008 223 N HN 0.175 nan 8.380 nan 0.000 0.424 224 M N 0.382 120.046 119.600 0.108 0.000 2.132 224 M HA 0.029 4.518 4.480 0.015 0.000 0.263 224 M C 2.133 178.517 176.300 0.139 0.000 1.065 224 M CA 1.092 56.471 55.300 0.132 0.000 1.122 224 M CB -0.805 31.857 32.600 0.104 0.000 1.365 224 M HN 0.063 nan 8.290 nan 0.000 0.411 225 S N -0.753 115.007 115.700 0.100 0.000 2.370 225 S HA -0.162 4.317 4.470 0.015 0.000 0.226 225 S C 2.023 176.656 174.600 0.055 0.000 1.033 225 S CA 2.013 60.253 58.200 0.067 0.000 1.011 225 S CB -0.430 62.800 63.200 0.051 0.000 0.852 225 S HN 0.649 nan 8.310 nan 0.000 0.457 226 S N -0.106 115.640 115.700 0.077 0.000 2.356 226 S HA -0.087 4.392 4.470 0.015 0.000 0.223 226 S C 1.545 176.183 174.600 0.064 0.000 1.032 226 S CA 1.409 59.646 58.200 0.063 0.000 1.005 226 S CB -0.682 62.569 63.200 0.085 0.000 0.867 226 S HN 0.737 nan 8.310 nan 0.000 0.449 227 Y N 2.263 122.560 120.300 -0.004 0.000 2.128 227 Y HA -0.070 4.489 4.550 0.015 0.000 0.284 227 Y C 1.806 177.682 175.900 -0.041 0.000 1.154 227 Y CA 1.347 59.436 58.100 -0.018 0.000 1.149 227 Y CB -0.484 37.970 38.460 -0.009 0.000 0.976 227 Y HN 0.143 nan 8.280 nan 0.000 0.505 228 L N 0.685 121.849 121.223 -0.097 0.000 2.549 228 L HA -0.182 4.167 4.340 0.015 0.000 0.229 228 L C 0.258 177.035 176.870 -0.154 0.000 1.158 228 L CA 1.002 55.744 54.840 -0.163 0.000 0.842 228 L CB -0.635 41.429 42.059 0.008 0.000 0.952 228 L HN 0.365 nan 8.230 nan 0.000 0.452 229 N N -0.167 118.436 118.700 -0.163 0.000 2.740 229 N HA -0.217 4.532 4.740 0.015 0.000 0.248 229 N C 0.904 176.254 175.510 -0.266 0.000 1.062 229 N CA 0.539 53.469 53.050 -0.200 0.000 0.704 229 N CB -1.518 36.819 38.487 -0.250 0.000 0.968 229 N HN 0.373 nan 8.380 nan 0.000 0.547 230 L N 0.426 121.555 121.223 -0.156 0.000 2.046 230 L HA -0.137 4.212 4.340 0.015 0.000 0.208 230 L C 2.187 178.959 176.870 -0.164 0.000 1.077 230 L CA 1.392 56.137 54.840 -0.158 0.000 0.747 230 L CB -0.258 41.773 42.059 -0.048 0.000 0.896 230 L HN 0.284 nan 8.230 nan 0.000 0.432 231 E N -0.219 119.924 120.200 -0.095 0.000 2.204 231 E HA -0.263 4.096 4.350 0.015 0.000 0.194 231 E C 2.081 178.625 176.600 -0.094 0.000 0.989 231 E CA 0.710 57.077 56.400 -0.055 0.000 0.824 231 E CB -0.010 29.688 29.700 -0.003 0.000 0.756 231 E HN 0.470 nan 8.360 nan 0.000 0.477 232 Q N 0.818 120.530 119.800 -0.147 0.000 2.291 232 Q HA -0.062 4.287 4.340 0.015 0.000 0.205 232 Q C 1.084 176.954 176.000 -0.215 0.000 0.970 232 Q CA 0.873 56.577 55.803 -0.166 0.000 0.876 232 Q CB 0.270 28.894 28.738 -0.190 0.000 0.935 232 Q HN 0.117 nan 8.270 nan 0.000 0.455 233 N N 0.413 118.929 118.700 -0.307 0.000 2.273 233 N HA 0.055 4.804 4.740 0.015 0.000 0.231 233 N C -0.686 174.724 175.510 -0.165 0.000 1.134 233 N CA 0.046 52.906 53.050 -0.316 0.000 0.856 233 N CB 0.695 38.779 38.487 -0.671 0.000 1.068 233 N HN 0.193 nan 8.380 nan 0.000 0.510 234 N N 1.376 120.012 118.700 -0.106 0.000 2.747 234 N HA -0.140 4.609 4.740 0.015 0.000 0.249 234 N C -0.706 174.801 175.510 -0.005 0.000 1.107 234 N CA 1.158 54.188 53.050 -0.034 0.000 0.707 234 N CB -0.644 37.834 38.487 -0.016 0.000 1.054 234 N HN 0.451 nan 8.380 nan 0.000 0.555 235 E N -0.541 119.633 120.200 -0.043 0.000 2.393 235 E HA 0.773 5.132 4.350 0.015 0.000 0.265 235 E C 0.059 176.630 176.600 -0.049 0.000 0.941 235 E CA -0.592 55.755 56.400 -0.087 0.000 0.801 235 E CB 1.470 31.099 29.700 -0.119 0.000 1.313 235 E HN 0.137 nan 8.360 nan 0.000 0.435 236 F N -1.911 117.916 119.950 -0.205 0.000 2.713 236 F HA 0.626 5.162 4.527 0.014 0.000 0.311 236 F C -1.268 174.382 175.800 -0.250 0.000 1.141 236 F CA -1.136 56.705 58.000 -0.265 0.000 0.939 236 F CB 0.847 39.554 39.000 -0.489 0.000 1.325 236 F HN 0.240 nan 8.300 nan 0.000 0.453 237 I N 1.903 122.493 120.570 0.034 0.000 2.355 237 I HA 0.636 4.815 4.170 0.015 0.000 0.288 237 I C 0.374 176.490 176.117 -0.002 0.000 0.999 237 I CA -0.463 60.824 61.300 -0.022 0.000 1.163 237 I CB 1.273 39.282 38.000 0.016 0.000 1.316 237 I HN 0.969 nan 8.210 nan 0.000 0.454 238 G N 5.211 114.008 108.800 -0.005 0.000 2.795 238 G HA2 0.708 4.677 3.960 0.015 0.000 0.267 238 G HA3 0.708 4.677 3.960 0.015 0.000 0.267 238 G C -1.252 173.802 174.900 0.258 0.000 1.362 238 G CA -0.290 44.770 45.100 -0.065 0.000 1.048 238 G HN 0.256 nan 8.290 nan 0.000 0.547 239 F N -0.607 119.647 119.950 0.506 0.000 2.529 239 F HA 0.458 4.994 4.527 0.015 0.000 0.320 239 F C 0.028 176.040 175.800 0.353 0.000 1.118 239 F CA -1.444 56.767 58.000 0.351 0.000 0.915 239 F CB 2.113 41.255 39.000 0.237 0.000 1.161 239 F HN 0.118 nan 8.300 nan 0.000 0.445 240 V N 4.386 124.570 119.914 0.450 0.000 2.408 240 V HA 0.468 4.597 4.120 0.015 0.000 0.267 240 V C -0.305 175.903 176.094 0.190 0.000 1.047 240 V CA -0.470 61.978 62.300 0.246 0.000 0.937 240 V CB 1.063 32.992 31.823 0.177 0.000 0.999 240 V HN 0.497 nan 8.190 nan 0.000 0.472 241 V N 4.447 124.452 119.914 0.151 0.000 2.482 241 V HA 0.587 4.716 4.120 0.015 0.000 0.295 241 V C 0.724 176.842 176.094 0.040 0.000 1.026 241 V CA -0.541 61.814 62.300 0.092 0.000 0.856 241 V CB 1.695 33.599 31.823 0.136 0.000 1.001 241 V HN 0.911 nan 8.190 nan 0.000 0.424 242 G N 2.792 111.584 108.800 -0.013 0.000 2.544 242 G HA2 0.412 4.381 3.960 0.015 0.000 0.242 242 G HA3 0.412 4.381 3.960 0.015 0.000 0.242 242 G C 0.920 175.786 174.900 -0.058 0.000 1.247 242 G CA 0.201 45.280 45.100 -0.035 0.000 0.840 242 G HN 1.135 nan 8.290 nan 0.000 0.578 243 A N 1.209 124.009 122.820 -0.033 0.000 2.252 243 A HA 0.053 4.382 4.320 0.015 0.000 0.207 243 A C 1.641 179.188 177.584 -0.061 0.000 1.194 243 A CA 0.987 53.029 52.037 0.008 0.000 0.809 243 A CB -0.238 18.791 19.000 0.047 0.000 0.814 243 A HN 0.678 nan 8.150 nan 0.000 0.482 244 N N -1.778 116.762 118.700 -0.267 0.000 2.171 244 N HA 0.062 4.811 4.740 0.015 0.000 0.212 244 N C -0.377 174.561 175.510 -0.953 0.000 1.184 244 N CA 0.176 52.864 53.050 -0.603 0.000 0.888 244 N CB -0.129 38.210 38.487 -0.247 0.000 1.038 244 N HN -0.007 nan 8.380 nan 0.000 0.517 245 S N 1.224 116.559 115.700 -0.608 0.000 3.315 245 S HA 0.256 4.735 4.470 0.015 0.000 0.195 245 S C 0.042 174.456 174.600 -0.309 0.000 1.394 245 S CA -0.746 57.200 58.200 -0.424 0.000 0.983 245 S CB -0.559 62.488 63.200 -0.256 0.000 1.370 245 S HN 0.268 nan 8.310 nan 0.000 0.491 246 Y N 0.886 121.198 120.300 0.019 0.000 2.220 246 Y HA -0.114 4.444 4.550 0.014 0.000 0.291 246 Y C 1.965 177.904 175.900 0.064 0.000 1.129 246 Y CA 0.577 58.706 58.100 0.047 0.000 1.161 246 Y CB -0.258 38.232 38.460 0.050 0.000 0.997 246 Y HN 0.329 nan 8.280 nan 0.000 0.522 247 D N 0.465 120.965 120.400 0.167 0.000 2.117 247 D HA -0.143 4.506 4.640 0.015 0.000 0.197 247 D C 1.834 178.229 176.300 0.158 0.000 0.987 247 D CA 1.470 55.560 54.000 0.151 0.000 0.829 247 D CB -0.279 40.588 40.800 0.111 0.000 0.961 247 D HN 0.383 nan 8.370 nan 0.000 0.460 248 E N 0.012 120.233 120.200 0.034 0.000 2.072 248 E HA -0.131 4.228 4.350 0.015 0.000 0.191 248 E C 1.859 178.571 176.600 0.187 0.000 0.985 248 E CA 0.532 56.934 56.400 0.002 0.000 0.801 248 E CB -0.196 29.256 29.700 -0.415 0.000 0.750 248 E HN 0.120 nan 8.360 nan 0.000 0.452 249 M N 1.006 120.691 119.600 0.142 0.000 2.065 249 M HA -0.220 4.269 4.480 0.015 0.000 0.259 249 M C 1.811 178.260 176.300 0.249 0.000 1.069 249 M CA 1.722 57.142 55.300 0.199 0.000 1.110 249 M CB -0.485 32.219 32.600 0.174 0.000 1.328 249 M HN 0.137 nan 8.290 nan 0.000 0.405 250 N N -1.464 117.379 118.700 0.238 0.000 2.069 250 N HA -0.257 4.492 4.740 0.015 0.000 0.191 250 N C 2.000 177.672 175.510 0.270 0.000 1.031 250 N CA 1.797 54.982 53.050 0.225 0.000 0.852 250 N CB -0.324 38.283 38.487 0.201 0.000 1.018 250 N HN 0.525 nan 8.380 nan 0.000 0.423 251 Y N 1.509 121.953 120.300 0.241 0.000 2.097 251 Y HA -0.199 4.359 4.550 0.015 0.000 0.282 251 Y C 2.374 178.488 175.900 0.355 0.000 1.152 251 Y CA 1.444 59.724 58.100 0.300 0.000 1.136 251 Y CB -0.244 38.377 38.460 0.270 0.000 0.975 251 Y HN 0.079 nan 8.280 nan 0.000 0.498 252 I N 0.454 121.392 120.570 0.615 0.000 2.163 252 I HA -0.296 3.883 4.170 0.015 0.000 0.243 252 I C 2.477 178.886 176.117 0.485 0.000 1.085 252 I CA 1.656 63.345 61.300 0.648 0.000 1.347 252 I CB -1.326 37.016 38.000 0.569 0.000 1.044 252 I HN 0.250 nan 8.210 nan 0.000 0.408 253 R N 0.957 121.656 120.500 0.332 0.000 2.075 253 R HA -0.106 4.243 4.340 0.015 0.000 0.232 253 R C 2.258 178.630 176.300 0.120 0.000 1.126 253 R CA 2.020 58.261 56.100 0.237 0.000 0.963 253 R CB -0.972 29.445 30.300 0.195 0.000 0.858 253 R HN 0.285 nan 8.270 nan 0.000 0.435 254 T N -0.301 114.280 114.554 0.045 0.000 2.708 254 T HA -0.118 4.241 4.350 0.015 0.000 0.266 254 T C 1.203 175.703 174.700 -0.332 0.000 1.037 254 T CA 1.710 63.727 62.100 -0.138 0.000 1.146 254 T CB -0.357 68.418 68.868 -0.155 0.000 0.865 254 T HN 0.242 nan 8.240 nan 0.000 0.435 255 Y N -0.483 119.555 120.300 -0.436 0.000 2.517 255 Y HA 0.286 4.845 4.550 0.015 0.000 0.281 255 Y C 0.222 175.652 175.900 -0.784 0.000 1.125 255 Y CA -0.113 57.562 58.100 -0.708 0.000 1.283 255 Y CB 0.238 38.042 38.460 -1.094 0.000 1.042 255 Y HN 0.132 nan 8.280 nan 0.000 0.547 256 F N -0.413 119.644 119.950 0.180 0.000 2.550 256 F HA 0.384 4.919 4.527 0.015 0.000 0.348 256 F C -2.109 173.770 175.800 0.131 0.000 1.219 256 F CA -2.926 55.193 58.000 0.197 0.000 1.203 256 F CB 0.798 40.017 39.000 0.365 0.000 1.436 256 F HN -0.149 nan 8.300 nan 0.000 0.541 257 P HA -0.105 nan 4.420 nan 0.000 0.218 257 P C 0.131 177.528 177.300 0.162 0.000 1.148 257 P CA 1.513 64.686 63.100 0.122 0.000 0.822 257 P CB 0.182 31.907 31.700 0.043 0.000 0.784 258 N N -1.520 117.235 118.700 0.092 0.000 2.275 258 N HA 0.098 4.847 4.740 0.015 0.000 0.236 258 N C -0.061 175.312 175.510 -0.230 0.000 1.154 258 N CA -0.374 52.626 53.050 -0.083 0.000 0.866 258 N CB -0.234 38.222 38.487 -0.051 0.000 1.093 258 N HN 0.213 nan 8.380 nan 0.000 0.515 259 C N -0.260 118.983 119.300 -0.095 0.000 2.657 259 C HA 0.314 4.783 4.460 0.015 0.000 0.404 259 C C 0.264 175.073 174.990 -0.301 0.000 1.291 259 C CA -1.329 57.584 59.018 -0.175 0.000 2.218 259 C CB -0.870 26.828 27.740 -0.070 0.000 2.687 259 C HN 0.263 nan 8.230 nan 0.000 0.634 260 Y N 1.963 122.032 120.300 -0.385 0.000 2.350 260 Y HA 0.605 5.163 4.550 0.014 0.000 0.340 260 Y C 0.708 176.637 175.900 0.048 0.000 1.006 260 Y CA -0.240 57.681 58.100 -0.297 0.000 1.166 260 Y CB 0.563 38.598 38.460 -0.708 0.000 1.168 260 Y HN 0.532 nan 8.280 nan 0.000 0.502 261 I N 5.123 125.846 120.570 0.254 0.000 2.433 261 I HA 0.241 4.420 4.170 0.015 0.000 0.292 261 I C -1.113 175.138 176.117 0.223 0.000 1.001 261 I CA -1.002 60.486 61.300 0.312 0.000 1.119 261 I CB 1.727 39.872 38.000 0.242 0.000 1.289 261 I HN 0.353 nan 8.210 nan 0.000 0.438 262 L N 5.917 127.203 121.223 0.105 0.000 2.287 262 L HA 0.498 4.847 4.340 0.015 0.000 0.287 262 L C -0.255 176.598 176.870 -0.028 0.000 1.022 262 L CA 0.280 55.023 54.840 -0.162 0.000 0.814 262 L CB 1.572 43.222 42.059 -0.682 0.000 1.217 262 L HN 0.541 nan 8.230 nan 0.000 0.420 263 S N 7.332 123.025 115.700 -0.012 0.000 2.622 263 S HA 0.665 5.144 4.470 0.015 0.000 0.283 263 S C -2.661 171.937 174.600 -0.003 0.000 1.197 263 S CA -1.232 56.979 58.200 0.018 0.000 1.146 263 S CB 0.574 63.805 63.200 0.052 0.000 1.007 263 S HN 0.572 nan 8.310 nan 0.000 0.478 264 P HA 0.567 nan 4.420 nan 0.000 0.280 264 P C 0.730 178.029 177.300 -0.003 0.000 1.272 264 P CA 0.122 63.217 63.100 -0.008 0.000 0.819 264 P CB 0.955 32.659 31.700 0.006 0.000 1.122 265 G N -0.806 107.991 108.800 -0.005 0.000 2.229 265 G HA2 -0.131 3.838 3.960 0.015 0.000 0.189 265 G HA3 -0.131 3.838 3.960 0.015 0.000 0.189 265 G C -0.058 174.849 174.900 0.012 0.000 1.000 265 G CA -0.449 44.654 45.100 0.004 0.000 0.663 265 G HN 0.404 nan 8.290 nan 0.000 0.493 266 I N 1.694 122.259 120.570 -0.008 0.000 2.519 266 I HA 0.545 4.724 4.170 0.015 0.000 0.287 266 I C 1.574 177.665 176.117 -0.044 0.000 1.047 266 I CA 1.514 62.810 61.300 -0.007 0.000 1.381 266 I CB 0.244 38.224 38.000 -0.034 0.000 1.417 266 I HN 1.162 nan 8.210 nan 0.000 0.540 267 G N 5.243 114.065 108.800 0.037 0.000 3.076 267 G HA2 -0.264 3.706 3.960 0.015 0.000 0.256 267 G HA3 -0.264 3.706 3.960 0.015 0.000 0.256 267 G C 1.007 175.949 174.900 0.070 0.000 1.589 267 G CA 0.662 45.807 45.100 0.075 0.000 1.044 267 G HN 0.794 nan 8.290 nan 0.000 0.563 268 A N -0.118 122.729 122.820 0.044 0.000 1.948 268 A HA -0.001 4.328 4.320 0.015 0.000 0.220 268 A C 2.156 179.767 177.584 0.046 0.000 1.177 268 A CA 2.554 54.620 52.037 0.048 0.000 0.636 268 A CB -0.483 18.541 19.000 0.040 0.000 0.815 268 A HN 0.756 nan 8.150 nan 0.000 0.449 269 Q N -1.675 118.149 119.800 0.039 0.000 2.360 269 Q HA 0.079 4.428 4.340 0.015 0.000 0.202 269 Q C 0.005 176.032 176.000 0.045 0.000 0.915 269 Q CA 0.095 55.920 55.803 0.037 0.000 0.943 269 Q CB 0.148 28.902 28.738 0.027 0.000 1.064 269 Q HN 0.670 nan 8.270 nan 0.000 0.511 270 N N 0.524 119.260 118.700 0.060 0.000 2.740 270 N HA -0.143 4.606 4.740 0.015 0.000 0.248 270 N C -0.440 175.127 175.510 0.096 0.000 1.062 270 N CA 0.750 53.846 53.050 0.076 0.000 0.704 270 N CB -0.871 37.656 38.487 0.066 0.000 0.968 270 N HN 0.444 nan 8.380 nan 0.000 0.547 271 G N -0.194 108.667 108.800 0.101 0.000 2.572 271 G HA2 0.272 4.241 3.960 0.015 0.000 0.261 271 G HA3 0.272 4.241 3.960 0.015 0.000 0.261 271 G C -0.609 174.412 174.900 0.202 0.000 1.197 271 G CA -0.261 44.931 45.100 0.154 0.000 0.870 271 G HN 0.373 nan 8.290 nan 0.000 0.548 272 D N 0.992 121.581 120.400 0.315 0.000 2.396 272 D HA 0.124 4.773 4.640 0.015 0.000 0.225 272 D C 1.211 177.614 176.300 0.170 0.000 1.121 272 D CA -0.671 53.435 54.000 0.177 0.000 0.853 272 D CB 1.559 42.359 40.800 0.001 0.000 1.043 272 D HN 0.076 nan 8.370 nan 0.000 0.500 273 L N 5.825 127.135 121.223 0.145 0.000 2.027 273 L HA -0.117 4.232 4.340 0.015 0.000 0.206 273 L C 2.092 179.022 176.870 0.100 0.000 1.074 273 L CA 1.715 56.633 54.840 0.131 0.000 0.745 273 L CB -0.734 41.410 42.059 0.142 0.000 0.898 273 L HN 0.626 nan 8.230 nan 0.000 0.433 274 H N 0.355 119.430 119.070 0.008 0.000 2.289 274 H HA -0.205 4.359 4.556 0.013 0.000 0.296 274 H C 2.146 177.452 175.328 -0.037 0.000 1.091 274 H CA 2.387 58.420 56.048 -0.025 0.000 1.274 274 H CB 0.245 29.978 29.762 -0.049 0.000 1.364 274 H HN 0.369 nan 8.280 nan 0.000 0.490 275 K N -0.584 119.840 120.400 0.041 0.000 2.032 275 K HA -0.105 4.224 4.320 0.015 0.000 0.209 275 K C 2.305 178.942 176.600 0.061 0.000 1.048 275 K CA 1.813 58.053 56.287 -0.079 0.000 0.927 275 K CB -0.190 31.983 32.500 -0.544 0.000 0.712 275 K HN 0.264 nan 8.250 nan 0.000 0.441 276 T N 1.909 116.569 114.554 0.176 0.000 2.684 276 T HA -0.139 4.220 4.350 0.015 0.000 0.267 276 T C 1.714 176.495 174.700 0.135 0.000 1.036 276 T CA 1.102 63.345 62.100 0.238 0.000 1.148 276 T CB -0.168 68.835 68.868 0.224 0.000 0.863 276 T HN 0.045 nan 8.240 nan 0.000 0.436 277 L N 0.768 122.032 121.223 0.067 0.000 2.179 277 L HA 0.075 4.424 4.340 0.015 0.000 0.208 277 L C 2.447 179.341 176.870 0.040 0.000 1.096 277 L CA 1.614 56.483 54.840 0.049 0.000 0.779 277 L CB -1.056 41.002 42.059 -0.002 0.000 0.922 277 L HN 0.190 nan 8.230 nan 0.000 0.443 278 T N -0.507 114.017 114.554 -0.049 0.000 2.777 278 T HA -0.120 4.239 4.350 0.015 0.000 0.266 278 T C 1.670 176.405 174.700 0.059 0.000 1.040 278 T CA 1.755 63.819 62.100 -0.059 0.000 1.141 278 T CB -0.333 68.444 68.868 -0.153 0.000 0.868 278 T HN 0.473 nan 8.240 nan 0.000 0.444 279 N N 0.480 119.236 118.700 0.093 0.000 2.331 279 N HA -0.022 4.727 4.740 0.015 0.000 0.180 279 N C 1.877 177.485 175.510 0.164 0.000 1.019 279 N CA 0.688 53.820 53.050 0.136 0.000 0.881 279 N CB -0.001 38.590 38.487 0.173 0.000 0.972 279 N HN 0.390 nan 8.380 nan 0.000 0.435 280 G N -0.393 108.509 108.800 0.169 0.000 3.126 280 G HA2 -0.077 3.892 3.960 0.015 0.000 0.224 280 G HA3 -0.077 3.892 3.960 0.015 0.000 0.224 280 G C 0.061 175.071 174.900 0.183 0.000 1.142 280 G CA -0.450 44.755 45.100 0.176 0.000 0.759 280 G HN 0.223 nan 8.290 nan 0.000 0.550 281 Y N 2.370 122.708 120.300 0.064 0.000 2.904 281 Y HA 0.147 4.705 4.550 0.014 0.000 0.336 281 Y C 0.092 176.055 175.900 0.104 0.000 1.263 281 Y CA 0.083 58.217 58.100 0.057 0.000 1.547 281 Y CB 0.117 38.577 38.460 0.001 0.000 1.272 281 Y HN 0.208 nan 8.280 nan 0.000 0.596 282 H N 6.566 125.196 119.070 -0.733 0.000 2.806 282 H HA 0.209 4.773 4.556 0.014 0.000 0.367 282 H C 0.322 174.991 175.328 -1.099 0.000 1.136 282 H CA -0.414 55.180 56.048 -0.758 0.000 1.178 282 H CB 1.878 31.413 29.762 -0.378 0.000 1.718 282 H HN 0.862 nan 8.280 nan 0.000 0.540 283 K N 1.540 121.432 120.400 -0.847 0.000 2.280 283 K HA 0.006 4.335 4.320 0.015 0.000 0.202 283 K C 0.114 176.671 176.600 -0.071 0.000 1.047 283 K CA 0.808 56.899 56.287 -0.327 0.000 0.942 283 K CB 0.158 32.571 32.500 -0.145 0.000 0.739 283 K HN 0.068 nan 8.250 nan 0.000 0.457 284 S N 2.431 118.186 115.700 0.092 0.000 3.729 284 S HA 0.113 4.592 4.470 0.015 0.000 0.235 284 S C -0.051 174.412 174.600 -0.228 0.000 1.367 284 S CA -0.902 57.219 58.200 -0.132 0.000 0.907 284 S CB -0.277 62.814 63.200 -0.182 0.000 1.471 284 S HN 0.418 nan 8.310 nan 0.000 0.476 285 Y N 0.944 121.170 120.300 -0.123 0.000 2.632 285 Y HA 0.039 4.598 4.550 0.015 0.000 0.301 285 Y C 1.956 177.799 175.900 -0.094 0.000 1.172 285 Y CA 0.136 58.161 58.100 -0.125 0.000 1.328 285 Y CB -0.623 37.804 38.460 -0.054 0.000 1.016 285 Y HN 0.541 nan 8.280 nan 0.000 0.529 286 E N 2.069 122.170 120.200 -0.164 0.000 2.333 286 E HA -0.204 4.155 4.350 0.015 0.000 0.198 286 E C 0.952 177.494 176.600 -0.097 0.000 1.007 286 E CA 0.978 57.332 56.400 -0.078 0.000 0.845 286 E CB -0.300 29.345 29.700 -0.093 0.000 0.766 286 E HN 0.590 nan 8.360 nan 0.000 0.507 287 K N 0.261 120.475 120.400 -0.311 0.000 2.525 287 K HA 0.071 4.400 4.320 0.015 0.000 0.192 287 K C 0.272 176.791 176.600 -0.135 0.000 1.029 287 K CA 0.122 56.132 56.287 -0.463 0.000 1.029 287 K CB 0.148 32.126 32.500 -0.870 0.000 0.814 287 K HN 0.065 nan 8.250 nan 0.000 0.503 288 I N 1.156 121.721 120.570 -0.008 0.000 2.796 288 I HA 0.153 4.332 4.170 0.015 0.000 0.277 288 I C -1.304 174.865 176.117 0.086 0.000 1.331 288 I CA -0.785 60.554 61.300 0.066 0.000 0.983 288 I CB 0.564 38.612 38.000 0.081 0.000 1.410 288 I HN -0.110 nan 8.210 nan 0.000 0.561 289 L N 6.045 127.317 121.223 0.083 0.000 2.361 289 L HA 0.376 4.725 4.340 0.015 0.000 0.278 289 L C -0.156 176.729 176.870 0.026 0.000 1.113 289 L CA -0.242 54.634 54.840 0.060 0.000 0.849 289 L CB 0.460 42.547 42.059 0.047 0.000 1.155 289 L HN 0.292 nan 8.230 nan 0.000 0.452 290 I N 3.378 123.961 120.570 0.021 0.000 2.306 290 I HA 0.154 4.333 4.170 0.015 0.000 0.288 290 I C 0.086 176.177 176.117 -0.043 0.000 1.036 290 I CA -0.202 61.096 61.300 -0.003 0.000 1.221 290 I CB 0.914 38.917 38.000 0.004 0.000 1.385 290 I HN 0.590 nan 8.210 nan 0.000 0.472 291 N N 7.319 125.986 118.700 -0.055 0.000 2.455 291 N HA 0.502 5.251 4.740 0.015 0.000 0.280 291 N C -1.046 174.395 175.510 -0.115 0.000 1.055 291 N CA -0.187 52.818 53.050 -0.076 0.000 0.961 291 N CB 0.942 39.398 38.487 -0.052 0.000 1.121 291 N HN 0.462 nan 8.380 nan 0.000 0.476 292 I N 2.725 123.199 120.570 -0.161 0.000 2.468 292 I HA 0.379 4.558 4.170 0.015 0.000 0.285 292 I C 0.888 176.914 176.117 -0.152 0.000 1.039 292 I CA -0.624 60.536 61.300 -0.232 0.000 1.074 292 I CB 1.941 39.650 38.000 -0.486 0.000 1.228 292 I HN 0.727 nan 8.210 nan 0.000 0.436 293 G N 4.496 113.235 108.800 -0.101 0.000 2.571 293 G HA2 0.101 4.070 3.960 0.015 0.000 0.225 293 G HA3 0.101 4.070 3.960 0.015 0.000 0.225 293 G C 1.230 176.106 174.900 -0.041 0.000 1.731 293 G CA -0.074 44.989 45.100 -0.062 0.000 0.858 293 G HN 0.486 nan 8.290 nan 0.000 0.611 294 R N 0.673 121.154 120.500 -0.032 0.000 2.139 294 R HA -0.038 4.311 4.340 0.015 0.000 0.243 294 R C 2.750 179.073 176.300 0.039 0.000 1.145 294 R CA 1.252 57.354 56.100 0.004 0.000 0.976 294 R CB -0.338 29.970 30.300 0.013 0.000 0.866 294 R HN 0.343 nan 8.270 nan 0.000 0.449 295 A N 0.411 123.250 122.820 0.032 0.000 2.067 295 A HA -0.091 4.238 4.320 0.015 0.000 0.219 295 A C 1.964 179.641 177.584 0.155 0.000 1.158 295 A CA 1.104 53.206 52.037 0.109 0.000 0.661 295 A CB -0.232 18.862 19.000 0.156 0.000 0.801 295 A HN 0.208 nan 8.150 nan 0.000 0.452 296 I N -0.861 119.759 120.570 0.083 0.000 2.512 296 I HA -0.108 4.071 4.170 0.015 0.000 0.247 296 I C 2.708 178.879 176.117 0.090 0.000 1.094 296 I CA 1.477 62.837 61.300 0.100 0.000 1.427 296 I CB -0.267 37.764 38.000 0.051 0.000 1.149 296 I HN 0.427 nan 8.210 nan 0.000 0.438 297 T N -1.736 112.866 114.554 0.079 0.000 2.995 297 T HA -0.058 4.301 4.350 0.015 0.000 0.269 297 T C 1.605 176.422 174.700 0.195 0.000 1.091 297 T CA 0.863 63.043 62.100 0.133 0.000 1.128 297 T CB -0.189 68.771 68.868 0.152 0.000 0.891 297 T HN 0.201 nan 8.240 nan 0.000 0.492 298 K N 0.954 121.431 120.400 0.129 0.000 2.374 298 K HA 0.196 4.525 4.320 0.015 0.000 0.196 298 K C 0.579 177.241 176.600 0.103 0.000 1.023 298 K CA -0.327 56.028 56.287 0.113 0.000 1.103 298 K CB 0.164 32.709 32.500 0.074 0.000 0.848 298 K HN 0.300 nan 8.250 nan 0.000 0.528 299 N N 2.022 120.790 118.700 0.113 0.000 2.514 299 N HA 0.042 4.791 4.740 0.015 0.000 0.277 299 N C -1.865 173.680 175.510 0.060 0.000 1.126 299 N CA -1.419 51.690 53.050 0.099 0.000 0.978 299 N CB 1.363 39.926 38.487 0.127 0.000 1.106 299 N HN -0.127 nan 8.380 nan 0.000 0.461 300 P HA -0.081 nan 4.420 nan 0.000 0.225 300 P C -0.587 176.355 177.300 -0.596 0.000 1.148 300 P CA 1.320 64.242 63.100 -0.298 0.000 0.779 300 P CB -0.003 31.439 31.700 -0.430 0.000 0.780 301 Y N 0.046 120.432 120.300 0.142 0.000 2.748 301 Y HA 0.282 4.856 4.550 0.039 0.000 0.359 301 Y C -1.410 174.549 175.900 0.098 0.000 1.030 301 Y CA -2.315 55.863 58.100 0.129 0.000 1.169 301 Y CB 0.930 39.446 38.460 0.094 0.000 1.127 301 Y HN -0.036 nan 8.280 nan 0.000 0.644 302 P HA -0.239 nan 4.420 nan 0.000 0.218 302 P C 1.409 178.761 177.300 0.086 0.000 1.149 302 P CA 1.346 64.492 63.100 0.077 0.000 0.817 302 P CB 0.537 32.210 31.700 -0.045 0.000 0.785 303 Q N 0.192 120.056 119.800 0.107 0.000 2.050 303 Q HA -0.172 4.177 4.340 0.015 0.000 0.202 303 Q C 2.068 178.135 176.000 0.111 0.000 0.980 303 Q CA 1.591 57.481 55.803 0.144 0.000 0.840 303 Q CB -0.135 28.702 28.738 0.165 0.000 0.898 303 Q HN 0.008 nan 8.270 nan 0.000 0.424 304 K N -0.054 120.416 120.400 0.117 0.000 2.103 304 K HA -0.011 4.318 4.320 0.015 0.000 0.204 304 K C 1.945 178.553 176.600 0.013 0.000 1.052 304 K CA 0.985 57.301 56.287 0.049 0.000 0.945 304 K CB -0.342 32.198 32.500 0.067 0.000 0.722 304 K HN 0.297 nan 8.250 nan 0.000 0.443 305 A N 1.513 124.378 122.820 0.075 0.000 1.902 305 A HA -0.093 4.236 4.320 0.015 0.000 0.217 305 A C 2.393 180.036 177.584 0.098 0.000 1.181 305 A CA 2.050 54.138 52.037 0.084 0.000 0.623 305 A CB -0.525 18.567 19.000 0.153 0.000 0.818 305 A HN 0.283 nan 8.150 nan 0.000 0.443 306 A N -0.829 122.022 122.820 0.050 0.000 1.898 306 A HA -0.181 4.148 4.320 0.015 0.000 0.216 306 A C 2.193 179.602 177.584 -0.292 0.000 1.181 306 A CA 1.730 53.769 52.037 0.003 0.000 0.620 306 A CB -0.595 18.442 19.000 0.062 0.000 0.819 306 A HN 0.659 nan 8.150 nan 0.000 0.442 307 Q N -0.761 118.675 119.800 -0.607 0.000 2.096 307 Q HA -0.210 4.139 4.340 0.015 0.000 0.204 307 Q C 2.048 177.880 176.000 -0.282 0.000 0.982 307 Q CA 2.068 57.355 55.803 -0.861 0.000 0.850 307 Q CB -0.232 28.171 28.738 -0.559 0.000 0.901 307 Q HN 0.707 nan 8.270 nan 0.000 0.422 308 M N -0.949 118.546 119.600 -0.175 0.000 2.086 308 M HA -0.180 4.309 4.480 0.015 0.000 0.261 308 M C 1.746 177.957 176.300 -0.149 0.000 1.067 308 M CA 1.448 56.653 55.300 -0.159 0.000 1.116 308 M CB -0.276 32.196 32.600 -0.214 0.000 1.348 308 M HN 0.234 nan 8.290 nan 0.000 0.407 309 Y N -1.133 119.142 120.300 -0.041 0.000 2.181 309 Y HA -0.268 4.293 4.550 0.018 0.000 0.288 309 Y C 2.370 178.273 175.900 0.005 0.000 1.146 309 Y CA 1.684 59.775 58.100 -0.015 0.000 1.164 309 Y CB -0.917 37.538 38.460 -0.007 0.000 0.982 309 Y HN 0.227 nan 8.280 nan 0.000 0.515 310 Y N 1.133 121.441 120.300 0.012 0.000 2.128 310 Y HA -0.285 4.276 4.550 0.017 0.000 0.284 310 Y C 1.962 177.855 175.900 -0.012 0.000 1.154 310 Y CA 2.025 60.120 58.100 -0.008 0.000 1.149 310 Y CB -0.364 38.041 38.460 -0.092 0.000 0.976 310 Y HN 0.067 nan 8.280 nan 0.000 0.505 311 D N -0.243 120.206 120.400 0.082 0.000 2.144 311 D HA -0.192 4.457 4.640 0.015 0.000 0.200 311 D C 2.075 178.336 176.300 -0.065 0.000 0.978 311 D CA 1.421 55.417 54.000 -0.005 0.000 0.833 311 D CB -0.379 40.443 40.800 0.037 0.000 0.961 311 D HN 0.569 nan 8.370 nan 0.000 0.470 312 Q N 0.119 119.894 119.800 -0.041 0.000 2.083 312 Q HA -0.068 4.281 4.340 0.015 0.000 0.198 312 Q C 2.307 178.287 176.000 -0.034 0.000 0.969 312 Q CA 0.638 56.423 55.803 -0.032 0.000 0.838 312 Q CB 0.013 28.736 28.738 -0.025 0.000 0.900 312 Q HN 0.239 nan 8.270 nan 0.000 0.436 313 I N 1.392 121.941 120.570 -0.034 0.000 2.127 313 I HA -0.331 3.848 4.170 0.015 0.000 0.241 313 I C 1.826 177.839 176.117 -0.174 0.000 1.075 313 I CA 1.198 62.450 61.300 -0.080 0.000 1.334 313 I CB -0.373 37.586 38.000 -0.068 0.000 1.040 313 I HN 0.273 nan 8.210 nan 0.000 0.405 314 N N 1.074 119.621 118.700 -0.255 0.000 2.149 314 N HA -0.160 4.589 4.740 0.015 0.000 0.188 314 N C 1.815 177.213 175.510 -0.187 0.000 1.019 314 N CA 1.564 54.443 53.050 -0.287 0.000 0.857 314 N CB -0.509 37.755 38.487 -0.373 0.000 0.997 314 N HN 0.398 nan 8.380 nan 0.000 0.426 315 A N 0.995 123.737 122.820 -0.131 0.000 1.877 315 A HA -0.080 4.249 4.320 0.015 0.000 0.216 315 A C 2.285 179.812 177.584 -0.095 0.000 1.186 315 A CA 1.063 53.048 52.037 -0.087 0.000 0.620 315 A CB -0.689 18.280 19.000 -0.051 0.000 0.822 315 A HN 0.238 nan 8.150 nan 0.000 0.443 316 I N -0.364 120.143 120.570 -0.105 0.000 2.315 316 I HA -0.226 3.953 4.170 0.015 0.000 0.248 316 I C 2.329 178.317 176.117 -0.214 0.000 1.117 316 I CA 0.835 62.042 61.300 -0.155 0.000 1.404 316 I CB -0.327 37.573 38.000 -0.166 0.000 1.071 316 I HN 0.273 nan 8.210 nan 0.000 0.419 317 L N 0.637 121.731 121.223 -0.214 0.000 2.042 317 L HA -0.257 4.092 4.340 0.015 0.000 0.210 317 L C 2.669 179.405 176.870 -0.223 0.000 1.076 317 L CA 1.535 56.226 54.840 -0.247 0.000 0.749 317 L CB -0.585 41.243 42.059 -0.386 0.000 0.893 317 L HN 0.245 nan 8.230 nan 0.000 0.432 318 K N -0.099 120.196 120.400 -0.175 0.000 2.097 318 K HA -0.212 4.117 4.320 0.015 0.000 0.206 318 K C 2.116 178.637 176.600 -0.132 0.000 1.049 318 K CA 1.385 57.598 56.287 -0.123 0.000 0.933 318 K CB 0.031 32.478 32.500 -0.089 0.000 0.717 318 K HN 0.396 nan 8.250 nan 0.000 0.442 319 Q N -0.050 119.661 119.800 -0.148 0.000 2.124 319 Q HA -0.141 4.208 4.340 0.015 0.000 0.202 319 Q C 1.608 177.478 176.000 -0.217 0.000 0.977 319 Q CA 1.626 57.344 55.803 -0.142 0.000 0.850 319 Q CB -0.066 28.607 28.738 -0.109 0.000 0.901 319 Q HN 0.377 nan 8.270 nan 0.000 0.429 320 N N -0.187 118.297 118.700 -0.359 0.000 2.354 320 N HA -0.028 4.721 4.740 0.015 0.000 0.179 320 N C 1.392 176.583 175.510 -0.533 0.000 1.021 320 N CA 0.721 53.402 53.050 -0.615 0.000 0.887 320 N CB 0.131 37.901 38.487 -1.195 0.000 0.974 320 N HN 0.137 nan 8.380 nan 0.000 0.437 321 M N 0.650 120.065 119.600 -0.309 0.000 2.510 321 M HA 0.010 4.499 4.480 0.015 0.000 0.256 321 M C -0.615 175.641 176.300 -0.074 0.000 1.132 321 M CA 0.247 55.486 55.300 -0.103 0.000 1.105 321 M CB 0.209 32.812 32.600 0.006 0.000 1.375 321 M HN 0.052 nan 8.290 nan 0.000 0.477 322 E N 0.000 120.140 120.200 -0.100 0.000 2.725 322 E HA 0.000 4.359 4.350 0.015 0.000 0.291 322 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 322 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440