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 2c3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDQALSFLKD FLAGGVAAAI SKTAVAPIER VKLLLQVQHA SKQISAEKQY DATA SEQUENCE KGIIDCVVRI PKEQGFLSFW RGNLANVIRY FPTQALNFAF KDKYKQIFLG DATA SEQUENCE GVDRHKQFWR YFAGNLASGG AAGATSLCFV YPLDFARTRL AADVGKGAAQ DATA SEQUENCE REFTGLGNCI TKIFKSDGLR GLYQGFNVSV QGIIIYRAAY FGVYDTAKGM DATA SEQUENCE LPDPKNVHII VSWMIAQTVT AVAGLVSYPF DTVRRRMMMQ SGRKGADIMY DATA SEQUENCE TGTVDCWRKI AKDEGPKAFF KGAWSNVLRG MGGAFVLVLY DEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.014 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 D N -0.769 119.640 120.400 0.015 0.000 3.871 2 D HA 0.087 4.728 4.640 0.001 0.000 0.394 2 D C -0.058 176.250 176.300 0.013 0.000 0.545 2 D CA 0.362 54.371 54.000 0.015 0.000 0.838 2 D CB 0.026 40.832 40.800 0.010 0.000 1.613 2 D HN 0.485 nan 8.370 nan 0.000 0.193 3 Q N -0.074 119.733 119.800 0.010 0.000 1.924 3 Q HA 0.377 4.718 4.340 0.001 0.000 0.207 3 Q C -0.631 175.373 176.000 0.006 0.000 0.831 3 Q CA 0.068 55.872 55.803 0.002 0.000 0.940 3 Q CB 1.502 30.233 28.738 -0.013 0.000 1.263 3 Q HN 0.137 nan 8.270 nan 0.000 0.397 4 A N 1.266 124.097 122.820 0.018 0.000 2.981 4 A HA 0.251 4.571 4.320 0.001 0.000 0.280 4 A C 0.578 178.181 177.584 0.031 0.000 1.797 4 A CA -0.038 52.012 52.037 0.021 0.000 1.456 4 A CB -0.756 18.258 19.000 0.023 0.000 1.057 4 A HN 0.493 nan 8.150 nan 0.000 0.602 5 L N 0.858 122.095 121.223 0.023 0.000 4.063 5 L HA -0.218 4.122 4.340 0.001 0.000 0.468 5 L C 0.966 177.879 176.870 0.072 0.000 1.118 5 L CA 1.542 56.402 54.840 0.034 0.000 0.814 5 L CB -2.305 39.773 42.059 0.030 0.000 1.754 5 L HN 0.758 nan 8.230 nan 0.000 0.897 6 S N -1.724 114.031 115.700 0.091 0.000 2.410 6 S HA 0.741 5.211 4.470 0.001 0.000 0.304 6 S C 0.293 175.068 174.600 0.292 0.000 1.095 6 S CA -0.324 57.962 58.200 0.144 0.000 1.089 6 S CB 1.595 64.865 63.200 0.118 0.000 0.968 6 S HN 0.311 nan 8.310 nan 0.000 0.480 7 F N 1.075 121.036 119.950 0.018 0.000 1.939 7 F HA 0.008 4.535 4.527 0.001 0.000 0.467 7 F C 0.570 176.384 175.800 0.024 0.000 0.897 7 F CA 0.191 58.196 58.000 0.007 0.000 0.731 7 F CB -0.562 38.410 39.000 -0.047 0.000 1.378 7 F HN 0.528 nan 8.300 nan 0.000 0.425 8 L N 0.303 121.644 121.223 0.197 0.000 2.463 8 L HA 0.103 4.443 4.340 0.001 0.000 0.219 8 L C 2.040 179.039 176.870 0.216 0.000 1.088 8 L CA 0.390 55.330 54.840 0.168 0.000 0.849 8 L CB -0.380 41.735 42.059 0.094 0.000 1.012 8 L HN -0.093 nan 8.230 nan 0.000 0.468 9 K N 0.883 121.376 120.400 0.154 0.000 2.283 9 K HA -0.112 4.209 4.320 0.001 0.000 0.202 9 K C 1.344 178.024 176.600 0.133 0.000 1.048 9 K CA 1.137 57.505 56.287 0.136 0.000 0.948 9 K CB -0.171 32.384 32.500 0.093 0.000 0.742 9 K HN 0.352 nan 8.250 nan 0.000 0.458 10 D N -0.151 120.324 120.400 0.125 0.000 2.097 10 D HA -0.146 4.494 4.640 0.001 0.000 0.197 10 D C 1.645 178.025 176.300 0.135 0.000 0.984 10 D CA 0.708 54.762 54.000 0.090 0.000 0.826 10 D CB -0.382 40.441 40.800 0.038 0.000 0.973 10 D HN 0.093 nan 8.370 nan 0.000 0.460 11 F N 1.331 121.307 119.950 0.044 0.000 2.065 11 F HA -0.192 4.336 4.527 0.001 0.000 0.298 11 F C 1.859 177.761 175.800 0.169 0.000 1.112 11 F CA 1.395 59.466 58.000 0.119 0.000 1.212 11 F CB -0.330 38.739 39.000 0.115 0.000 0.975 11 F HN -0.088 nan 8.300 nan 0.000 0.476 12 L N -0.199 121.181 121.223 0.262 0.000 1.994 12 L HA -0.225 4.115 4.340 0.001 0.000 0.208 12 L C 2.838 179.714 176.870 0.010 0.000 1.071 12 L CA 1.364 56.318 54.840 0.191 0.000 0.745 12 L CB -1.365 40.819 42.059 0.209 0.000 0.892 12 L HN 0.242 nan 8.230 nan 0.000 0.431 13 A N 0.385 123.216 122.820 0.018 0.000 1.883 13 A HA -0.165 4.155 4.320 0.001 0.000 0.217 13 A C 2.408 179.907 177.584 -0.143 0.000 1.186 13 A CA 1.873 53.906 52.037 -0.007 0.000 0.624 13 A CB -1.440 17.586 19.000 0.044 0.000 0.822 13 A HN 0.469 nan 8.150 nan 0.000 0.444 14 G N -0.910 107.768 108.800 -0.203 0.000 2.450 14 G HA2 0.007 3.967 3.960 0.001 0.000 0.220 14 G HA3 0.007 3.967 3.960 0.001 0.000 0.220 14 G C 1.412 175.696 174.900 -1.027 0.000 1.130 14 G CA 1.328 46.216 45.100 -0.353 0.000 0.760 14 G HN 0.749 nan 8.290 nan 0.000 0.557 15 G N -0.139 107.783 108.800 -1.462 0.000 2.453 15 G HA2 0.042 4.003 3.960 0.001 0.000 0.215 15 G HA3 0.042 4.003 3.960 0.001 0.000 0.215 15 G C 1.673 176.094 174.900 -0.798 0.000 1.147 15 G CA 0.889 44.652 45.100 -2.229 0.000 0.802 15 G HN 0.296 nan 8.290 nan 0.000 0.535 16 V N 1.539 121.226 119.914 -0.379 0.000 2.358 16 V HA -0.073 4.048 4.120 0.001 0.000 0.246 16 V C 3.266 179.141 176.094 -0.366 0.000 1.047 16 V CA 1.890 64.072 62.300 -0.197 0.000 1.035 16 V CB -0.580 31.207 31.823 -0.061 0.000 0.658 16 V HN 0.431 nan 8.190 nan 0.000 0.452 17 A N 0.179 122.728 122.820 -0.452 0.000 1.877 17 A HA -0.108 4.212 4.320 0.001 0.000 0.216 17 A C 2.459 179.743 177.584 -0.499 0.000 1.186 17 A CA 2.040 53.678 52.037 -0.665 0.000 0.620 17 A CB -0.860 17.927 19.000 -0.356 0.000 0.822 17 A HN 0.551 nan 8.150 nan 0.000 0.443 18 A N 0.015 122.555 122.820 -0.467 0.000 1.892 18 A HA 0.060 4.381 4.320 0.001 0.000 0.218 18 A C 2.535 179.972 177.584 -0.246 0.000 1.188 18 A CA 2.473 54.302 52.037 -0.346 0.000 0.631 18 A CB -1.160 17.576 19.000 -0.439 0.000 0.822 18 A HN 1.153 nan 8.150 nan 0.000 0.447 19 A N -0.070 122.602 122.820 -0.247 0.000 1.908 19 A HA -0.136 4.184 4.320 0.001 0.000 0.218 19 A C 2.149 179.656 177.584 -0.129 0.000 1.181 19 A CA 1.659 53.620 52.037 -0.126 0.000 0.627 19 A CB -0.646 18.308 19.000 -0.076 0.000 0.818 19 A HN 0.534 nan 8.150 nan 0.000 0.445 20 I N 0.576 121.015 120.570 -0.219 0.000 2.179 20 I HA -0.259 3.912 4.170 0.001 0.000 0.242 20 I C 2.929 178.962 176.117 -0.140 0.000 1.088 20 I CA 1.749 62.926 61.300 -0.205 0.000 1.357 20 I CB -0.485 37.293 38.000 -0.370 0.000 1.051 20 I HN 0.534 nan 8.210 nan 0.000 0.409 21 S N 0.940 116.540 115.700 -0.166 0.000 2.383 21 S HA -0.137 4.333 4.470 0.001 0.000 0.227 21 S C 1.935 176.511 174.600 -0.039 0.000 1.026 21 S CA 0.682 58.830 58.200 -0.087 0.000 0.981 21 S CB -0.364 62.786 63.200 -0.083 0.000 0.818 21 S HN 0.367 nan 8.310 nan 0.000 0.472 22 K N 0.960 121.333 120.400 -0.046 0.000 2.057 22 K HA -0.040 4.281 4.320 0.001 0.000 0.207 22 K C 2.342 178.965 176.600 0.037 0.000 1.049 22 K CA 1.699 57.977 56.287 -0.015 0.000 0.931 22 K CB -0.829 31.659 32.500 -0.020 0.000 0.714 22 K HN 0.448 nan 8.250 nan 0.000 0.440 23 T N 1.365 115.960 114.554 0.068 0.000 2.821 23 T HA -0.085 4.266 4.350 0.001 0.000 0.267 23 T C 2.045 176.918 174.700 0.288 0.000 1.046 23 T CA 1.225 63.446 62.100 0.201 0.000 1.139 23 T CB -0.177 68.757 68.868 0.110 0.000 0.871 23 T HN 0.309 nan 8.240 nan 0.000 0.454 24 A N 1.619 124.522 122.820 0.139 0.000 1.877 24 A HA -0.059 4.262 4.320 0.001 0.000 0.216 24 A C 2.435 180.067 177.584 0.080 0.000 1.186 24 A CA 1.874 53.989 52.037 0.131 0.000 0.620 24 A CB -0.877 18.156 19.000 0.055 0.000 0.822 24 A HN 0.517 nan 8.150 nan 0.000 0.443 25 V N -3.207 116.717 119.914 0.018 0.000 3.633 25 V HA 0.452 4.573 4.120 0.001 0.000 0.283 25 V C 2.073 178.093 176.094 -0.124 0.000 1.305 25 V CA 0.648 62.914 62.300 -0.057 0.000 1.153 25 V CB -1.096 30.701 31.823 -0.045 0.000 0.950 25 V HN 0.504 nan 8.190 nan 0.000 0.432 26 A N 1.325 124.080 122.820 -0.109 0.000 1.948 26 A HA -0.053 4.268 4.320 0.001 0.000 0.220 26 A C 0.583 177.930 177.584 -0.395 0.000 1.177 26 A CA 2.229 54.145 52.037 -0.202 0.000 0.636 26 A CB -1.658 17.273 19.000 -0.115 0.000 0.815 26 A HN 0.623 nan 8.150 nan 0.000 0.449 27 P HA -0.113 nan 4.420 nan 0.000 0.216 27 P C 1.492 178.552 177.300 -0.400 0.000 1.153 27 P CA 0.869 63.561 63.100 -0.680 0.000 0.848 27 P CB -0.005 31.078 31.700 -1.028 0.000 0.787 28 I N -0.421 119.956 120.570 -0.321 0.000 2.617 28 I HA -0.088 4.083 4.170 0.001 0.000 0.256 28 I C 1.985 178.002 176.117 -0.166 0.000 1.167 28 I CA 1.321 62.486 61.300 -0.225 0.000 1.469 28 I CB -0.705 37.175 38.000 -0.200 0.000 1.098 28 I HN -0.122 nan 8.210 nan 0.000 0.436 29 E N 0.327 120.431 120.200 -0.160 0.000 2.204 29 E HA -0.278 4.072 4.350 0.001 0.000 0.194 29 E C 2.347 178.880 176.600 -0.112 0.000 0.989 29 E CA 0.788 57.117 56.400 -0.117 0.000 0.824 29 E CB -0.050 29.586 29.700 -0.107 0.000 0.756 29 E HN 0.459 nan 8.360 nan 0.000 0.477 30 R N -0.237 120.180 120.500 -0.138 0.000 2.119 30 R HA -0.037 4.304 4.340 0.001 0.000 0.222 30 R C 2.124 178.354 176.300 -0.116 0.000 1.088 30 R CA 0.780 56.807 56.100 -0.121 0.000 0.984 30 R CB 0.104 30.327 30.300 -0.128 0.000 0.884 30 R HN 0.045 nan 8.270 nan 0.000 0.447 31 V N 1.932 121.776 119.914 -0.118 0.000 2.427 31 V HA -0.209 3.912 4.120 0.001 0.000 0.248 31 V C 2.511 178.552 176.094 -0.090 0.000 1.051 31 V CA 1.733 63.956 62.300 -0.128 0.000 1.048 31 V CB -0.437 31.319 31.823 -0.113 0.000 0.666 31 V HN 0.336 nan 8.190 nan 0.000 0.456 32 K N 0.433 120.795 120.400 -0.064 0.000 2.057 32 K HA -0.139 4.181 4.320 0.001 0.000 0.207 32 K C 2.065 178.671 176.600 0.011 0.000 1.049 32 K CA 1.689 57.971 56.287 -0.009 0.000 0.931 32 K CB -0.458 32.040 32.500 -0.005 0.000 0.714 32 K HN 0.421 nan 8.250 nan 0.000 0.440 33 L N 0.733 121.939 121.223 -0.028 0.000 1.994 33 L HA -0.221 4.119 4.340 0.001 0.000 0.208 33 L C 2.562 179.416 176.870 -0.027 0.000 1.071 33 L CA 0.602 55.421 54.840 -0.035 0.000 0.745 33 L CB -0.509 41.510 42.059 -0.067 0.000 0.892 33 L HN 0.098 nan 8.230 nan 0.000 0.431 34 L N -0.267 120.923 121.223 -0.054 0.000 1.978 34 L HA -0.277 4.064 4.340 0.001 0.000 0.218 34 L C 2.457 179.337 176.870 0.017 0.000 1.075 34 L CA 1.899 56.713 54.840 -0.044 0.000 0.767 34 L CB -1.006 40.949 42.059 -0.173 0.000 0.890 34 L HN 0.171 nan 8.230 nan 0.000 0.434 35 L N -1.360 119.869 121.223 0.009 0.000 2.129 35 L HA -0.287 4.054 4.340 0.001 0.000 0.212 35 L C 2.594 179.517 176.870 0.088 0.000 1.087 35 L CA 1.354 56.236 54.840 0.070 0.000 0.757 35 L CB -0.515 41.585 42.059 0.069 0.000 0.896 35 L HN 0.484 nan 8.230 nan 0.000 0.434 36 Q N -0.103 119.741 119.800 0.072 0.000 2.083 36 Q HA -0.143 4.198 4.340 0.001 0.000 0.198 36 Q C 1.792 177.807 176.000 0.026 0.000 0.969 36 Q CA 1.967 57.806 55.803 0.060 0.000 0.838 36 Q CB 0.295 29.055 28.738 0.037 0.000 0.900 36 Q HN 0.522 nan 8.270 nan 0.000 0.436 37 V N -1.797 118.134 119.914 0.028 0.000 3.380 37 V HA 0.081 4.202 4.120 0.001 0.000 0.307 37 V C 1.543 177.682 176.094 0.074 0.000 1.434 37 V CA 0.443 62.765 62.300 0.037 0.000 1.075 37 V CB 0.154 31.977 31.823 0.000 0.000 0.954 37 V HN 0.340 nan 8.190 nan 0.000 0.444 38 Q N 0.685 120.544 119.800 0.098 0.000 2.119 38 Q HA -0.286 4.055 4.340 0.001 0.000 0.201 38 Q C 2.038 178.100 176.000 0.104 0.000 0.972 38 Q CA 2.315 58.186 55.803 0.113 0.000 0.847 38 Q CB -1.007 27.832 28.738 0.168 0.000 0.903 38 Q HN 0.774 nan 8.270 nan 0.000 0.433 39 H N 0.612 119.709 119.070 0.046 0.000 2.541 39 H HA 0.050 4.606 4.556 0.001 0.000 0.289 39 H C 0.436 175.785 175.328 0.035 0.000 1.054 39 H CA 1.224 57.293 56.048 0.034 0.000 1.250 39 H CB 0.083 29.860 29.762 0.026 0.000 1.369 39 H HN 0.427 nan 8.280 nan 0.000 0.578 40 A N -0.165 122.670 122.820 0.025 0.000 2.855 40 A HA 0.386 4.707 4.320 0.001 0.000 0.301 40 A C -0.002 177.584 177.584 0.003 0.000 1.076 40 A CA -0.098 51.942 52.037 0.005 0.000 1.004 40 A CB -0.018 19.087 19.000 0.174 0.000 1.152 40 A HN 0.268 nan 8.150 nan 0.000 0.531 41 S N -0.434 115.250 115.700 -0.027 0.000 2.537 41 S HA 0.408 4.879 4.470 0.001 0.000 0.301 41 S C 0.972 175.553 174.600 -0.031 0.000 1.092 41 S CA -0.492 57.704 58.200 -0.007 0.000 1.048 41 S CB 1.497 64.706 63.200 0.015 0.000 1.053 41 S HN 0.518 nan 8.310 nan 0.000 0.501 42 K N 2.368 122.756 120.400 -0.019 0.000 2.167 42 K HA 0.011 4.331 4.320 0.001 0.000 0.203 42 K C 1.552 178.132 176.600 -0.032 0.000 1.052 42 K CA 1.071 57.340 56.287 -0.031 0.000 0.956 42 K CB -0.077 32.407 32.500 -0.026 0.000 0.735 42 K HN 0.710 nan 8.250 nan 0.000 0.451 43 Q N 0.454 120.240 119.800 -0.022 0.000 2.036 43 Q HA 0.096 4.436 4.340 0.001 0.000 0.195 43 Q C 0.429 176.414 176.000 -0.027 0.000 0.971 43 Q CA 0.588 56.377 55.803 -0.022 0.000 0.826 43 Q CB 0.107 28.839 28.738 -0.010 0.000 0.896 43 Q HN 0.221 nan 8.270 nan 0.000 0.449 44 I N 3.031 123.591 120.570 -0.016 0.000 2.578 44 I HA -0.057 4.114 4.170 0.001 0.000 0.286 44 I C 0.572 176.661 176.117 -0.048 0.000 1.126 44 I CA -0.440 60.842 61.300 -0.030 0.000 1.380 44 I CB 0.141 38.143 38.000 0.005 0.000 1.408 44 I HN 0.211 nan 8.210 nan 0.000 0.532 45 S N 5.363 121.028 115.700 -0.059 0.000 2.625 45 S HA 0.368 4.839 4.470 0.001 0.000 0.262 45 S C 1.325 175.891 174.600 -0.058 0.000 1.223 45 S CA -0.187 57.978 58.200 -0.058 0.000 0.993 45 S CB 1.067 64.236 63.200 -0.053 0.000 1.051 45 S HN 0.658 nan 8.310 nan 0.000 0.562 46 A N -0.196 122.595 122.820 -0.048 0.000 2.014 46 A HA 0.098 4.418 4.320 0.001 0.000 0.218 46 A C 1.329 178.890 177.584 -0.038 0.000 1.163 46 A CA 0.868 52.886 52.037 -0.032 0.000 0.652 46 A CB -0.758 18.230 19.000 -0.020 0.000 0.808 46 A HN 0.792 nan 8.150 nan 0.000 0.449 47 E N -0.242 119.928 120.200 -0.050 0.000 2.311 47 E HA 0.188 4.539 4.350 0.001 0.000 0.198 47 E C 0.555 177.098 176.600 -0.094 0.000 1.115 47 E CA 0.242 56.608 56.400 -0.058 0.000 1.140 47 E CB 0.202 29.874 29.700 -0.046 0.000 1.204 47 E HN 0.612 nan 8.360 nan 0.000 0.446 48 K N -0.352 119.970 120.400 -0.129 0.000 2.590 48 K HA 0.110 4.431 4.320 0.001 0.000 0.218 48 K C -0.117 176.270 176.600 -0.356 0.000 1.536 48 K CA -0.179 55.972 56.287 -0.226 0.000 1.013 48 K CB 0.886 33.276 32.500 -0.185 0.000 1.265 48 K HN 0.080 nan 8.250 nan 0.000 0.603 49 Q N 1.438 121.127 119.800 -0.185 0.000 2.263 49 Q HA 0.010 4.351 4.340 0.001 0.000 0.289 49 Q C -0.797 175.144 176.000 -0.099 0.000 1.061 49 Q CA 0.511 56.258 55.803 -0.093 0.000 0.927 49 Q CB 0.036 28.788 28.738 0.023 0.000 1.154 49 Q HN 0.087 nan 8.270 nan 0.000 0.378 50 Y N 1.319 121.636 120.300 0.028 0.000 2.411 50 Y HA -0.022 4.529 4.550 0.001 0.000 0.333 50 Y C 1.253 177.176 175.900 0.038 0.000 1.186 50 Y CA -0.004 58.115 58.100 0.031 0.000 1.381 50 Y CB 0.339 38.818 38.460 0.032 0.000 1.273 50 Y HN 0.489 nan 8.280 nan 0.000 0.546 51 K N 1.613 122.125 120.400 0.188 0.000 2.525 51 K HA 0.271 4.592 4.320 0.001 0.000 0.192 51 K C 0.669 177.340 176.600 0.119 0.000 1.029 51 K CA 0.514 56.874 56.287 0.121 0.000 1.029 51 K CB 0.104 32.656 32.500 0.087 0.000 0.814 51 K HN 0.952 nan 8.250 nan 0.000 0.503 52 G N -0.148 108.738 108.800 0.144 0.000 2.352 52 G HA2 -0.041 3.920 3.960 0.001 0.000 0.283 52 G HA3 -0.041 3.920 3.960 0.001 0.000 0.283 52 G C 0.185 175.141 174.900 0.093 0.000 1.308 52 G CA -0.879 44.289 45.100 0.113 0.000 0.892 52 G HN -0.047 nan 8.290 nan 0.000 0.504 53 I N 0.531 121.150 120.570 0.081 0.000 2.090 53 I HA -0.101 4.070 4.170 0.001 0.000 0.236 53 I C 2.824 178.970 176.117 0.048 0.000 1.064 53 I CA 1.462 62.788 61.300 0.043 0.000 1.324 53 I CB -0.538 37.493 38.000 0.051 0.000 1.044 53 I HN 0.452 nan 8.210 nan 0.000 0.399 54 I N 0.766 121.376 120.570 0.068 0.000 2.113 54 I HA -0.396 3.774 4.170 0.001 0.000 0.242 54 I C 2.532 178.706 176.117 0.096 0.000 1.064 54 I CA 1.875 63.219 61.300 0.073 0.000 1.320 54 I CB -0.652 37.391 38.000 0.072 0.000 1.028 54 I HN 0.437 nan 8.210 nan 0.000 0.406 55 D N 0.350 120.817 120.400 0.112 0.000 2.149 55 D HA -0.272 4.368 4.640 0.001 0.000 0.194 55 D C 2.308 178.741 176.300 0.221 0.000 1.001 55 D CA 1.807 55.898 54.000 0.152 0.000 0.849 55 D CB 0.008 40.906 40.800 0.162 0.000 0.939 55 D HN 0.475 nan 8.370 nan 0.000 0.449 56 C N 0.344 119.746 119.300 0.170 0.000 2.473 56 C HA -0.114 4.347 4.460 0.001 0.000 0.279 56 C C 3.026 178.032 174.990 0.026 0.000 1.250 56 C CA 1.625 60.643 59.018 -0.000 0.000 1.713 56 C CB -1.244 26.343 27.740 -0.256 0.000 2.066 56 C HN 0.394 nan 8.230 nan 0.000 0.474 57 V N -0.402 119.568 119.914 0.095 0.000 2.809 57 V HA 0.004 4.125 4.120 0.001 0.000 0.256 57 V C 2.091 178.341 176.094 0.260 0.000 1.080 57 V CA 2.185 64.640 62.300 0.259 0.000 1.102 57 V CB -0.921 30.992 31.823 0.150 0.000 0.705 57 V HN 0.408 nan 8.190 nan 0.000 0.475 58 V N 0.371 120.388 119.914 0.172 0.000 2.871 58 V HA 0.032 4.153 4.120 0.001 0.000 0.256 58 V C 2.785 178.964 176.094 0.142 0.000 1.082 58 V CA 2.061 64.453 62.300 0.154 0.000 1.105 58 V CB -0.471 31.425 31.823 0.120 0.000 0.713 58 V HN 0.559 nan 8.190 nan 0.000 0.473 59 R N -1.150 119.444 120.500 0.157 0.000 2.225 59 R HA 0.255 4.596 4.340 0.001 0.000 0.194 59 R C 2.127 178.489 176.300 0.103 0.000 0.957 59 R CA 0.420 56.612 56.100 0.153 0.000 1.042 59 R CB 0.000 30.448 30.300 0.245 0.000 1.004 59 R HN 0.366 nan 8.270 nan 0.000 0.509 60 I N 1.738 122.325 120.570 0.028 0.000 2.127 60 I HA -0.203 3.968 4.170 0.001 0.000 0.241 60 I C -0.871 175.096 176.117 -0.250 0.000 1.075 60 I CA 1.534 62.729 61.300 -0.175 0.000 1.334 60 I CB -0.926 36.782 38.000 -0.486 0.000 1.040 60 I HN 0.035 nan 8.210 nan 0.000 0.405 61 P HA -0.234 nan 4.420 nan 0.000 0.216 61 P C 1.489 178.792 177.300 0.005 0.000 1.153 61 P CA 1.609 64.655 63.100 -0.090 0.000 0.858 61 P CB -0.081 31.716 31.700 0.162 0.000 0.789 62 K N 0.136 120.553 120.400 0.029 0.000 2.057 62 K HA -0.154 4.166 4.320 0.001 0.000 0.206 62 K C 1.917 178.527 176.600 0.017 0.000 1.050 62 K CA 1.397 57.706 56.287 0.036 0.000 0.935 62 K CB -0.190 32.338 32.500 0.046 0.000 0.715 62 K HN 0.087 nan 8.250 nan 0.000 0.439 63 E N -0.075 120.130 120.200 0.008 0.000 2.072 63 E HA -0.170 4.181 4.350 0.001 0.000 0.190 63 E C 1.522 178.118 176.600 -0.008 0.000 0.982 63 E CA 1.239 57.643 56.400 0.006 0.000 0.803 63 E CB 0.200 29.916 29.700 0.027 0.000 0.755 63 E HN 0.399 nan 8.360 nan 0.000 0.453 64 Q N -1.264 118.514 119.800 -0.036 0.000 2.140 64 Q HA 0.271 4.611 4.340 0.001 0.000 0.227 64 Q C -0.268 175.713 176.000 -0.032 0.000 0.798 64 Q CA 0.197 55.977 55.803 -0.037 0.000 0.987 64 Q CB 2.404 31.108 28.738 -0.057 0.000 1.161 64 Q HN 0.197 nan 8.270 nan 0.000 0.480 65 G N 0.324 109.106 108.800 -0.031 0.000 2.770 65 G HA2 -0.229 3.732 3.960 0.001 0.000 0.686 65 G HA3 -0.229 3.732 3.960 0.001 0.000 0.686 65 G C -0.395 174.511 174.900 0.009 0.000 1.180 65 G CA -0.636 44.483 45.100 0.031 0.000 0.767 65 G HN 0.115 nan 8.290 nan 0.000 0.646 66 F N 1.609 121.563 119.950 0.007 0.000 2.161 66 F HA -0.023 4.505 4.527 0.001 0.000 0.300 66 F C 2.426 178.374 175.800 0.247 0.000 1.089 66 F CA 2.280 60.339 58.000 0.098 0.000 1.282 66 F CB -0.012 39.111 39.000 0.205 0.000 1.010 66 F HN 0.337 nan 8.300 nan 0.000 0.485 67 L N 0.255 121.661 121.223 0.306 0.000 2.456 67 L HA -0.120 4.221 4.340 0.001 0.000 0.224 67 L C 2.553 179.574 176.870 0.253 0.000 1.148 67 L CA 1.406 56.466 54.840 0.367 0.000 0.825 67 L CB -1.556 40.656 42.059 0.256 0.000 0.937 67 L HN 0.274 nan 8.230 nan 0.000 0.450 68 S N -1.411 114.282 115.700 -0.012 0.000 2.474 68 S HA -0.132 4.339 4.470 0.001 0.000 0.235 68 S C 1.961 176.444 174.600 -0.196 0.000 0.997 68 S CA 0.564 58.703 58.200 -0.102 0.000 0.949 68 S CB -0.966 62.126 63.200 -0.179 0.000 0.766 68 S HN 0.399 nan 8.310 nan 0.000 0.517 69 F N 0.696 120.463 119.950 -0.306 0.000 2.202 69 F HA -0.018 4.510 4.527 0.002 0.000 0.301 69 F C 1.882 177.269 175.800 -0.688 0.000 1.082 69 F CA 0.659 58.261 58.000 -0.663 0.000 1.313 69 F CB -0.173 38.087 39.000 -1.233 0.000 1.024 69 F HN 0.337 nan 8.300 nan 0.000 0.495 70 W N 0.917 122.237 121.300 0.034 0.000 3.400 70 W HA 0.160 4.820 4.660 0.001 0.000 0.347 70 W C 0.705 177.215 176.519 -0.015 0.000 1.218 70 W CA -0.445 56.903 57.345 0.004 0.000 1.837 70 W CB -0.759 28.703 29.460 0.004 0.000 1.067 70 W HN -0.176 nan 8.180 nan 0.000 0.701 71 R N 0.870 121.415 120.500 0.076 0.000 2.402 71 R HA 0.240 4.580 4.340 0.001 0.000 0.331 71 R C 1.257 177.561 176.300 0.006 0.000 1.040 71 R CA 1.452 57.575 56.100 0.039 0.000 0.980 71 R CB -0.271 30.026 30.300 -0.007 0.000 0.967 71 R HN 0.245 nan 8.270 nan 0.000 0.440 72 G N 3.255 112.065 108.800 0.017 0.000 2.195 72 G HA2 -0.314 3.647 3.960 0.001 0.000 0.224 72 G HA3 -0.314 3.647 3.960 0.001 0.000 0.224 72 G C 0.836 175.734 174.900 -0.003 0.000 0.990 72 G CA 0.224 45.310 45.100 -0.023 0.000 0.639 72 G HN 0.713 nan 8.290 nan 0.000 0.514 73 N N 0.293 119.024 118.700 0.051 0.000 2.061 73 N HA -0.102 4.639 4.740 0.001 0.000 0.193 73 N C 2.366 177.910 175.510 0.056 0.000 1.030 73 N CA 1.515 54.613 53.050 0.079 0.000 0.856 73 N CB -0.144 38.467 38.487 0.207 0.000 1.023 73 N HN 0.548 nan 8.380 nan 0.000 0.424 74 L N 1.117 122.371 121.223 0.051 0.000 2.054 74 L HA -0.311 4.029 4.340 0.001 0.000 0.220 74 L C 2.405 179.293 176.870 0.029 0.000 1.081 74 L CA 2.053 56.914 54.840 0.034 0.000 0.780 74 L CB -0.647 41.426 42.059 0.023 0.000 0.893 74 L HN 0.263 nan 8.230 nan 0.000 0.438 75 A N -0.392 122.434 122.820 0.010 0.000 1.940 75 A HA -0.265 4.056 4.320 0.001 0.000 0.219 75 A C 1.872 179.467 177.584 0.018 0.000 1.176 75 A CA 2.014 54.053 52.037 0.003 0.000 0.631 75 A CB -0.688 18.292 19.000 -0.034 0.000 0.814 75 A HN 0.606 nan 8.150 nan 0.000 0.446 76 N N 0.172 118.880 118.700 0.012 0.000 2.104 76 N HA -0.164 4.576 4.740 0.001 0.000 0.190 76 N C 1.898 177.437 175.510 0.048 0.000 1.024 76 N CA 2.091 55.150 53.050 0.015 0.000 0.853 76 N CB -0.657 37.836 38.487 0.009 0.000 1.008 76 N HN 0.563 nan 8.380 nan 0.000 0.424 77 V N -1.265 118.687 119.914 0.064 0.000 2.667 77 V HA -0.023 4.098 4.120 0.001 0.000 0.252 77 V C 2.009 178.231 176.094 0.213 0.000 1.065 77 V CA 1.007 63.370 62.300 0.104 0.000 1.083 77 V CB -0.511 31.356 31.823 0.073 0.000 0.692 77 V HN 0.113 nan 8.190 nan 0.000 0.468 78 I N 0.302 120.971 120.570 0.165 0.000 2.130 78 I HA -0.102 4.068 4.170 0.001 0.000 0.234 78 I C 2.826 179.111 176.117 0.281 0.000 1.067 78 I CA 1.831 63.256 61.300 0.210 0.000 1.339 78 I CB -0.559 37.505 38.000 0.107 0.000 1.073 78 I HN 0.227 nan 8.210 nan 0.000 0.405 79 R N 0.361 120.954 120.500 0.155 0.000 2.246 79 R HA -0.346 3.995 4.340 0.001 0.000 0.266 79 R C 2.409 178.766 176.300 0.094 0.000 1.163 79 R CA 2.516 58.680 56.100 0.107 0.000 0.992 79 R CB -0.895 29.431 30.300 0.043 0.000 0.895 79 R HN 0.436 nan 8.270 nan 0.000 0.465 80 Y N 0.127 120.417 120.300 -0.018 0.000 2.040 80 Y HA -0.323 4.228 4.550 0.001 0.000 0.275 80 Y C 1.690 177.429 175.900 -0.268 0.000 1.171 80 Y CA 2.394 60.352 58.100 -0.238 0.000 1.123 80 Y CB -0.692 37.434 38.460 -0.556 0.000 0.963 80 Y HN 0.080 nan 8.280 nan 0.000 0.493 81 F N 0.739 120.643 119.950 -0.077 0.000 2.102 81 F HA -0.131 4.397 4.527 0.001 0.000 0.298 81 F C -0.162 175.657 175.800 0.032 0.000 1.105 81 F CA 1.576 59.527 58.000 -0.081 0.000 1.239 81 F CB -2.324 36.770 39.000 0.156 0.000 0.991 81 F HN 0.136 nan 8.300 nan 0.000 0.474 82 P HA -0.102 nan 4.420 nan 0.000 0.217 82 P C 1.414 178.754 177.300 0.067 0.000 1.150 82 P CA 1.768 64.966 63.100 0.163 0.000 0.832 82 P CB -0.296 31.502 31.700 0.163 0.000 0.787 83 T N 0.421 114.967 114.554 -0.013 0.000 2.643 83 T HA -0.149 4.202 4.350 0.001 0.000 0.264 83 T C 2.027 176.680 174.700 -0.078 0.000 1.045 83 T CA 1.292 63.358 62.100 -0.058 0.000 1.155 83 T CB -0.715 68.089 68.868 -0.106 0.000 0.863 83 T HN 0.083 nan 8.240 nan 0.000 0.420 84 Q N 0.888 120.562 119.800 -0.209 0.000 2.133 84 Q HA -0.122 4.219 4.340 0.001 0.000 0.208 84 Q C 2.655 178.720 176.000 0.110 0.000 0.991 84 Q CA 1.866 57.599 55.803 -0.117 0.000 0.867 84 Q CB -0.985 27.567 28.738 -0.310 0.000 0.911 84 Q HN 0.591 nan 8.270 nan 0.000 0.417 85 A N 0.743 123.653 122.820 0.151 0.000 1.883 85 A HA -0.174 4.147 4.320 0.001 0.000 0.217 85 A C 2.252 179.932 177.584 0.160 0.000 1.186 85 A CA 1.522 53.639 52.037 0.133 0.000 0.624 85 A CB -0.856 18.210 19.000 0.110 0.000 0.822 85 A HN 0.380 nan 8.150 nan 0.000 0.444 86 L N -0.201 121.079 121.223 0.096 0.000 2.265 86 L HA -0.184 4.157 4.340 0.001 0.000 0.215 86 L C 2.152 179.145 176.870 0.205 0.000 1.117 86 L CA 0.879 55.779 54.840 0.099 0.000 0.782 86 L CB -0.638 41.358 42.059 -0.105 0.000 0.914 86 L HN 0.400 nan 8.230 nan 0.000 0.441 87 N N 0.076 118.870 118.700 0.157 0.000 2.207 87 N HA -0.156 4.585 4.740 0.001 0.000 0.182 87 N C 1.752 177.371 175.510 0.181 0.000 1.020 87 N CA 1.046 54.193 53.050 0.162 0.000 0.858 87 N CB -0.303 38.245 38.487 0.102 0.000 0.991 87 N HN 0.240 nan 8.380 nan 0.000 0.427 88 F N 1.858 121.849 119.950 0.069 0.000 2.250 88 F HA -0.146 4.381 4.527 0.001 0.000 0.301 88 F C 2.025 177.839 175.800 0.024 0.000 1.077 88 F CA 1.145 59.177 58.000 0.053 0.000 1.348 88 F CB 0.118 39.148 39.000 0.050 0.000 1.040 88 F HN 0.020 nan 8.300 nan 0.000 0.509 89 A N -1.082 121.784 122.820 0.077 0.000 1.984 89 A HA 0.076 4.397 4.320 0.001 0.000 0.214 89 A C 1.401 178.765 177.584 -0.367 0.000 1.173 89 A CA 1.213 53.176 52.037 -0.124 0.000 0.673 89 A CB -0.601 18.453 19.000 0.089 0.000 0.830 89 A HN 0.409 nan 8.150 nan 0.000 0.453 90 F N -1.476 118.381 119.950 -0.155 0.000 2.640 90 F HA 0.283 4.810 4.527 0.001 0.000 0.285 90 F C 1.705 177.402 175.800 -0.171 0.000 1.031 90 F CA 0.087 57.933 58.000 -0.257 0.000 1.240 90 F CB -0.224 38.650 39.000 -0.210 0.000 1.011 90 F HN -0.008 nan 8.300 nan 0.000 0.656 91 K N 1.048 121.575 120.400 0.211 0.000 2.071 91 K HA -0.332 3.989 4.320 0.001 0.000 0.217 91 K C 1.781 178.449 176.600 0.114 0.000 1.054 91 K CA 2.547 58.953 56.287 0.199 0.000 0.937 91 K CB -0.396 32.182 32.500 0.129 0.000 0.719 91 K HN 0.252 nan 8.250 nan 0.000 0.454 92 D N 0.057 120.458 120.400 0.002 0.000 2.097 92 D HA -0.169 4.472 4.640 0.001 0.000 0.195 92 D C 1.639 177.906 176.300 -0.055 0.000 0.989 92 D CA 1.460 55.440 54.000 -0.034 0.000 0.827 92 D CB 0.107 40.846 40.800 -0.100 0.000 0.966 92 D HN 0.082 nan 8.370 nan 0.000 0.456 93 K N -0.342 119.966 120.400 -0.154 0.000 2.103 93 K HA -0.182 4.139 4.320 0.001 0.000 0.207 93 K C 2.344 178.863 176.600 -0.135 0.000 1.048 93 K CA 1.107 57.258 56.287 -0.227 0.000 0.930 93 K CB -0.761 31.490 32.500 -0.416 0.000 0.716 93 K HN 0.494 nan 8.250 nan 0.000 0.444 94 Y N 1.200 121.536 120.300 0.059 0.000 2.263 94 Y HA -0.124 4.427 4.550 0.001 0.000 0.292 94 Y C 2.442 178.453 175.900 0.185 0.000 1.130 94 Y CA 0.712 58.916 58.100 0.174 0.000 1.179 94 Y CB 0.066 38.685 38.460 0.266 0.000 0.998 94 Y HN 0.055 nan 8.280 nan 0.000 0.532 95 K N 0.441 120.981 120.400 0.233 0.000 2.032 95 K HA -0.258 4.063 4.320 0.001 0.000 0.209 95 K C 2.015 178.658 176.600 0.071 0.000 1.048 95 K CA 2.009 58.371 56.287 0.126 0.000 0.927 95 K CB -0.282 32.258 32.500 0.067 0.000 0.712 95 K HN 0.543 nan 8.250 nan 0.000 0.441 96 Q N 0.341 120.151 119.800 0.017 0.000 2.311 96 Q HA -0.027 4.314 4.340 0.001 0.000 0.203 96 Q C 1.963 177.912 176.000 -0.084 0.000 0.954 96 Q CA 0.910 56.696 55.803 -0.029 0.000 0.885 96 Q CB -0.148 28.560 28.738 -0.050 0.000 0.963 96 Q HN 0.306 nan 8.270 nan 0.000 0.471 97 I N -0.135 120.337 120.570 -0.164 0.000 2.286 97 I HA -0.149 4.022 4.170 0.001 0.000 0.245 97 I C 1.393 177.256 176.117 -0.423 0.000 1.104 97 I CA 1.240 62.314 61.300 -0.378 0.000 1.397 97 I CB 0.035 37.648 38.000 -0.645 0.000 1.072 97 I HN 0.110 nan 8.210 nan 0.000 0.417 98 F N -0.793 119.157 119.950 0.000 0.000 2.500 98 F HA 0.162 4.689 4.527 0.001 0.000 0.285 98 F C 1.919 177.664 175.800 -0.092 0.000 1.088 98 F CA 0.358 58.330 58.000 -0.047 0.000 1.432 98 F CB -0.020 38.934 39.000 -0.078 0.000 1.131 98 F HN -0.191 nan 8.300 nan 0.000 0.582 99 L N -0.154 121.111 121.223 0.070 0.000 2.585 99 L HA 0.294 4.635 4.340 0.001 0.000 0.226 99 L C 1.233 178.113 176.870 0.016 0.000 1.113 99 L CA -0.233 54.578 54.840 -0.048 0.000 0.876 99 L CB -0.451 41.512 42.059 -0.159 0.000 1.072 99 L HN 0.068 nan 8.230 nan 0.000 0.468 100 G N -0.253 108.557 108.800 0.016 0.000 2.254 100 G HA2 0.310 4.271 3.960 0.001 0.000 0.253 100 G HA3 0.310 4.271 3.960 0.001 0.000 0.253 100 G C 1.081 175.999 174.900 0.030 0.000 1.246 100 G CA 0.484 45.593 45.100 0.017 0.000 0.946 100 G HN 0.411 nan 8.290 nan 0.000 0.474 101 G N 0.068 108.895 108.800 0.046 0.000 2.143 101 G HA2 0.030 3.991 3.960 0.001 0.000 0.248 101 G HA3 0.030 3.991 3.960 0.001 0.000 0.248 101 G C 0.311 175.256 174.900 0.076 0.000 0.991 101 G CA 0.742 45.873 45.100 0.051 0.000 0.689 101 G HN 2.191 nan 8.290 nan 0.000 0.522 102 V N -2.051 117.928 119.914 0.110 0.000 2.540 102 V HA 0.765 4.886 4.120 0.001 0.000 0.302 102 V C -0.607 175.606 176.094 0.198 0.000 1.035 102 V CA -1.034 61.357 62.300 0.152 0.000 0.873 102 V CB 2.220 34.143 31.823 0.166 0.000 0.992 102 V HN 0.172 nan 8.190 nan 0.000 0.428 103 D N 4.648 125.138 120.400 0.149 0.000 2.347 103 D HA 0.239 4.880 4.640 0.001 0.000 0.235 103 D C 1.147 177.484 176.300 0.062 0.000 1.149 103 D CA -0.282 53.779 54.000 0.103 0.000 0.850 103 D CB 1.562 42.412 40.800 0.084 0.000 1.061 103 D HN 0.823 nan 8.370 nan 0.000 0.487 104 R N 3.363 123.782 120.500 -0.135 0.000 2.154 104 R HA -0.226 4.115 4.340 0.001 0.000 0.248 104 R C 1.527 177.783 176.300 -0.072 0.000 1.155 104 R CA 1.491 57.320 56.100 -0.451 0.000 0.979 104 R CB -0.103 29.623 30.300 -0.956 0.000 0.869 104 R HN 0.643 nan 8.270 nan 0.000 0.452 105 H N -0.751 118.262 119.070 -0.096 0.000 2.512 105 H HA 0.059 4.615 4.556 0.001 0.000 0.279 105 H C 0.782 176.130 175.328 0.034 0.000 0.999 105 H CA 0.728 56.766 56.048 -0.017 0.000 1.283 105 H CB 0.466 30.219 29.762 -0.014 0.000 1.421 105 H HN 0.165 nan 8.280 nan 0.000 0.554 106 K N 0.284 120.742 120.400 0.098 0.000 2.414 106 K HA 0.147 4.468 4.320 0.001 0.000 0.204 106 K C -0.320 176.340 176.600 0.099 0.000 1.026 106 K CA 0.103 56.426 56.287 0.060 0.000 1.108 106 K CB 1.053 33.589 32.500 0.061 0.000 0.855 106 K HN 0.222 nan 8.250 nan 0.000 0.517 107 Q N -0.068 119.814 119.800 0.135 0.000 3.976 107 Q HA 0.103 4.443 4.340 0.001 0.000 0.198 107 Q C -0.373 175.756 176.000 0.215 0.000 0.817 107 Q CA -0.169 55.745 55.803 0.185 0.000 0.819 107 Q CB 0.206 29.049 28.738 0.174 0.000 1.556 107 Q HN 0.143 nan 8.270 nan 0.000 0.416 108 F N 0.312 120.290 119.950 0.047 0.000 2.065 108 F HA -0.228 4.300 4.527 0.001 0.000 0.298 108 F C 1.119 176.885 175.800 -0.057 0.000 1.112 108 F CA 1.960 59.912 58.000 -0.079 0.000 1.212 108 F CB 0.226 39.033 39.000 -0.322 0.000 0.975 108 F HN 0.433 nan 8.300 nan 0.000 0.476 109 W N -0.015 121.542 121.300 0.428 0.000 2.436 109 W HA -0.070 4.590 4.660 0.001 0.000 0.284 109 W C 2.532 179.167 176.519 0.193 0.000 1.225 109 W CA 0.906 58.437 57.345 0.310 0.000 1.271 109 W CB -0.476 29.147 29.460 0.272 0.000 1.114 109 W HN -0.102 nan 8.180 nan 0.000 0.559 110 R N -0.549 120.162 120.500 0.351 0.000 2.189 110 R HA -0.172 4.169 4.340 0.001 0.000 0.218 110 R C 1.758 178.137 176.300 0.133 0.000 1.074 110 R CA 1.311 57.544 56.100 0.222 0.000 0.991 110 R CB -1.130 29.283 30.300 0.188 0.000 0.883 110 R HN 0.355 nan 8.270 nan 0.000 0.457 111 Y N -1.042 119.264 120.300 0.009 0.000 2.397 111 Y HA 0.058 4.609 4.550 0.001 0.000 0.292 111 Y C 1.507 177.309 175.900 -0.163 0.000 1.115 111 Y CA 0.957 59.004 58.100 -0.089 0.000 1.208 111 Y CB -0.172 38.200 38.460 -0.146 0.000 1.046 111 Y HN 0.096 nan 8.280 nan 0.000 0.552 112 F N 0.236 120.060 119.950 -0.209 0.000 2.084 112 F HA -0.124 4.404 4.527 0.001 0.000 0.296 112 F C 2.354 178.044 175.800 -0.185 0.000 1.111 112 F CA 1.707 59.553 58.000 -0.256 0.000 1.224 112 F CB -0.820 38.046 39.000 -0.223 0.000 0.991 112 F HN 0.038 nan 8.300 nan 0.000 0.471 113 A N 0.242 123.111 122.820 0.082 0.000 1.858 113 A HA -0.078 4.243 4.320 0.001 0.000 0.216 113 A C 2.497 179.954 177.584 -0.210 0.000 1.190 113 A CA 1.791 53.815 52.037 -0.022 0.000 0.617 113 A CB -1.843 17.218 19.000 0.102 0.000 0.827 113 A HN 0.504 nan 8.150 nan 0.000 0.443 114 G N -0.117 108.571 108.800 -0.188 0.000 2.469 114 G HA2 -0.357 3.604 3.960 0.001 0.000 0.220 114 G HA3 -0.357 3.604 3.960 0.001 0.000 0.220 114 G C 1.475 176.147 174.900 -0.381 0.000 1.136 114 G CA 1.518 46.489 45.100 -0.214 0.000 0.759 114 G HN 0.622 nan 8.290 nan 0.000 0.562 115 N N 0.002 118.368 118.700 -0.557 0.000 2.270 115 N HA 0.037 4.778 4.740 0.001 0.000 0.181 115 N C 2.172 177.313 175.510 -0.616 0.000 1.016 115 N CA 0.591 53.257 53.050 -0.639 0.000 0.870 115 N CB -0.197 37.795 38.487 -0.824 0.000 0.979 115 N HN 0.355 nan 8.380 nan 0.000 0.431 116 L N -0.202 120.654 121.223 -0.612 0.000 1.988 116 L HA -0.070 4.271 4.340 0.001 0.000 0.207 116 L C 2.426 179.000 176.870 -0.493 0.000 1.071 116 L CA 1.332 55.854 54.840 -0.531 0.000 0.744 116 L CB -0.868 40.927 42.059 -0.441 0.000 0.893 116 L HN 0.214 nan 8.230 nan 0.000 0.433 117 A N -0.629 121.851 122.820 -0.566 0.000 1.892 117 A HA -0.298 4.023 4.320 0.001 0.000 0.218 117 A C 2.538 179.531 177.584 -0.985 0.000 1.188 117 A CA 2.343 53.870 52.037 -0.849 0.000 0.631 117 A CB -0.933 17.390 19.000 -1.129 0.000 0.822 117 A HN 0.423 nan 8.150 nan 0.000 0.447 118 S N -0.843 114.417 115.700 -0.733 0.000 2.359 118 S HA -0.110 4.361 4.470 0.001 0.000 0.223 118 S C 2.015 176.448 174.600 -0.280 0.000 1.039 118 S CA 2.080 60.093 58.200 -0.312 0.000 1.042 118 S CB -0.729 62.393 63.200 -0.129 0.000 0.915 118 S HN 0.761 nan 8.310 nan 0.000 0.439 119 G N -0.283 108.329 108.800 -0.312 0.000 2.421 119 G HA2 0.110 4.070 3.960 0.001 0.000 0.217 119 G HA3 0.110 4.070 3.960 0.001 0.000 0.217 119 G C 1.424 176.169 174.900 -0.258 0.000 1.143 119 G CA 0.771 45.733 45.100 -0.230 0.000 0.784 119 G HN 0.622 nan 8.290 nan 0.000 0.541 120 G N 1.239 109.833 108.800 -0.343 0.000 2.421 120 G HA2 0.049 4.010 3.960 0.001 0.000 0.216 120 G HA3 0.049 4.010 3.960 0.001 0.000 0.216 120 G C 2.051 176.743 174.900 -0.345 0.000 1.171 120 G CA 1.526 46.435 45.100 -0.318 0.000 0.775 120 G HN 0.570 nan 8.290 nan 0.000 0.543 121 A N 1.216 123.733 122.820 -0.505 0.000 1.877 121 A HA 0.249 4.570 4.320 0.001 0.000 0.216 121 A C 2.837 180.042 177.584 -0.632 0.000 1.186 121 A CA 2.403 54.053 52.037 -0.645 0.000 0.620 121 A CB -0.901 17.489 19.000 -1.016 0.000 0.822 121 A HN 0.806 nan 8.150 nan 0.000 0.443 122 A N -0.453 122.057 122.820 -0.517 0.000 1.877 122 A HA 0.104 4.425 4.320 0.001 0.000 0.216 122 A C 2.470 180.014 177.584 -0.065 0.000 1.186 122 A CA 2.068 54.062 52.037 -0.071 0.000 0.620 122 A CB -1.537 17.529 19.000 0.111 0.000 0.822 122 A HN 0.779 nan 8.150 nan 0.000 0.443 123 G N -0.403 108.332 108.800 -0.108 0.000 2.491 123 G HA2 -0.078 3.883 3.960 0.001 0.000 0.218 123 G HA3 -0.078 3.883 3.960 0.001 0.000 0.218 123 G C 1.796 176.670 174.900 -0.043 0.000 1.180 123 G CA 1.800 46.853 45.100 -0.078 0.000 0.774 123 G HN 0.901 nan 8.290 nan 0.000 0.562 124 A N 0.007 122.781 122.820 -0.077 0.000 1.940 124 A HA -0.058 4.263 4.320 0.001 0.000 0.219 124 A C 2.532 180.206 177.584 0.151 0.000 1.176 124 A CA 2.581 54.629 52.037 0.017 0.000 0.631 124 A CB -0.961 18.029 19.000 -0.016 0.000 0.814 124 A HN 0.338 nan 8.150 nan 0.000 0.446 125 T N 0.386 114.962 114.554 0.036 0.000 2.674 125 T HA -0.160 4.190 4.350 0.001 0.000 0.265 125 T C 2.445 177.154 174.700 0.016 0.000 1.039 125 T CA 2.202 64.290 62.100 -0.020 0.000 1.150 125 T CB -0.530 68.204 68.868 -0.224 0.000 0.864 125 T HN 0.830 nan 8.240 nan 0.000 0.427 126 S N 2.274 117.968 115.700 -0.011 0.000 2.353 126 S HA -0.074 4.397 4.470 0.001 0.000 0.222 126 S C 2.119 176.845 174.600 0.209 0.000 1.035 126 S CA 0.975 59.194 58.200 0.032 0.000 1.025 126 S CB -1.121 62.085 63.200 0.011 0.000 0.902 126 S HN 0.384 nan 8.310 nan 0.000 0.440 127 L N 0.999 122.369 121.223 0.245 0.000 1.991 127 L HA -0.252 4.089 4.340 0.001 0.000 0.221 127 L C 3.065 180.276 176.870 0.569 0.000 1.079 127 L CA 1.861 56.954 54.840 0.421 0.000 0.778 127 L CB -1.193 41.144 42.059 0.464 0.000 0.893 127 L HN 0.589 nan 8.230 nan 0.000 0.437 128 C N -0.564 119.083 119.300 0.578 0.000 2.397 128 C HA -0.302 4.159 4.460 0.001 0.000 0.274 128 C C 2.568 177.813 174.990 0.425 0.000 1.147 128 C CA 1.496 60.775 59.018 0.435 0.000 1.847 128 C CB -0.980 26.992 27.740 0.387 0.000 2.170 128 C HN 0.483 nan 8.230 nan 0.000 0.470 129 F N -0.148 119.925 119.950 0.205 0.000 2.315 129 F HA 0.147 4.674 4.527 0.001 0.000 0.284 129 F C 2.188 178.072 175.800 0.140 0.000 1.049 129 F CA 1.435 59.532 58.000 0.161 0.000 1.323 129 F CB -1.013 38.042 39.000 0.092 0.000 1.113 129 F HN 0.170 nan 8.300 nan 0.000 0.544 130 V N -2.295 117.811 119.914 0.319 0.000 3.541 130 V HA -0.079 4.041 4.120 0.001 0.000 0.267 130 V C 1.966 178.120 176.094 0.099 0.000 1.213 130 V CA 0.447 62.848 62.300 0.168 0.000 1.149 130 V CB -1.473 30.422 31.823 0.120 0.000 0.822 130 V HN 0.380 nan 8.190 nan 0.000 0.462 131 Y N 2.584 122.915 120.300 0.052 0.000 2.062 131 Y HA -0.194 4.357 4.550 0.001 0.000 0.276 131 Y C 0.103 175.926 175.900 -0.130 0.000 1.189 131 Y CA 3.366 61.456 58.100 -0.017 0.000 1.130 131 Y CB -1.703 36.765 38.460 0.012 0.000 0.959 131 Y HN 0.342 nan 8.280 nan 0.000 0.499 132 P HA -0.260 nan 4.420 nan 0.000 0.218 132 P C 1.701 178.979 177.300 -0.036 0.000 1.154 132 P CA 2.340 65.356 63.100 -0.140 0.000 0.872 132 P CB -0.231 31.361 31.700 -0.180 0.000 0.790 133 L N -0.859 120.330 121.223 -0.058 0.000 2.046 133 L HA -0.193 4.148 4.340 0.001 0.000 0.208 133 L C 2.087 178.891 176.870 -0.111 0.000 1.077 133 L CA 1.583 56.390 54.840 -0.055 0.000 0.747 133 L CB -1.162 40.881 42.059 -0.027 0.000 0.896 133 L HN -0.004 nan 8.230 nan 0.000 0.432 134 D N -0.134 120.153 120.400 -0.189 0.000 2.117 134 D HA -0.216 4.425 4.640 0.001 0.000 0.197 134 D C 1.944 178.088 176.300 -0.260 0.000 0.987 134 D CA 1.282 55.124 54.000 -0.263 0.000 0.829 134 D CB -0.209 40.342 40.800 -0.416 0.000 0.961 134 D HN 0.212 nan 8.370 nan 0.000 0.460 135 F N 2.024 121.752 119.950 -0.370 0.000 2.046 135 F HA -0.228 4.300 4.527 0.001 0.000 0.297 135 F C 2.334 178.002 175.800 -0.219 0.000 1.123 135 F CA 1.912 59.760 58.000 -0.253 0.000 1.199 135 F CB -0.512 38.382 39.000 -0.177 0.000 0.972 135 F HN -0.057 nan 8.300 nan 0.000 0.474 136 A N 1.007 123.710 122.820 -0.195 0.000 1.865 136 A HA -0.253 4.068 4.320 0.001 0.000 0.217 136 A C 2.448 179.831 177.584 -0.334 0.000 1.191 136 A CA 1.881 53.733 52.037 -0.308 0.000 0.623 136 A CB -1.020 17.900 19.000 -0.132 0.000 0.826 136 A HN 0.437 nan 8.150 nan 0.000 0.444 137 R N -0.410 119.955 120.500 -0.225 0.000 2.119 137 R HA -0.153 4.188 4.340 0.001 0.000 0.246 137 R C 2.010 178.181 176.300 -0.215 0.000 1.146 137 R CA 2.424 58.415 56.100 -0.180 0.000 0.962 137 R CB -1.180 29.036 30.300 -0.140 0.000 0.863 137 R HN 0.552 nan 8.270 nan 0.000 0.442 138 T N 1.127 115.511 114.554 -0.284 0.000 2.942 138 T HA 0.009 4.360 4.350 0.001 0.000 0.265 138 T C 1.836 176.354 174.700 -0.304 0.000 1.062 138 T CA 0.587 62.525 62.100 -0.270 0.000 1.139 138 T CB -0.024 68.678 68.868 -0.277 0.000 0.883 138 T HN 0.157 nan 8.240 nan 0.000 0.468 139 R N 1.282 121.492 120.500 -0.482 0.000 2.062 139 R HA 0.153 4.494 4.340 0.001 0.000 0.231 139 R C 2.449 178.627 176.300 -0.203 0.000 1.136 139 R CA 0.940 56.778 56.100 -0.437 0.000 0.948 139 R CB -1.320 28.474 30.300 -0.843 0.000 0.845 139 R HN 0.387 nan 8.270 nan 0.000 0.430 140 L N 0.400 121.478 121.223 -0.241 0.000 2.042 140 L HA -0.153 4.188 4.340 0.001 0.000 0.210 140 L C 2.578 179.423 176.870 -0.041 0.000 1.076 140 L CA 1.513 56.307 54.840 -0.075 0.000 0.749 140 L CB -0.710 41.294 42.059 -0.092 0.000 0.893 140 L HN 0.158 nan 8.230 nan 0.000 0.432 141 A N 0.101 122.870 122.820 -0.084 0.000 1.908 141 A HA -0.188 4.133 4.320 0.001 0.000 0.218 141 A C 2.398 179.951 177.584 -0.051 0.000 1.181 141 A CA 1.820 53.813 52.037 -0.073 0.000 0.627 141 A CB -0.708 18.235 19.000 -0.095 0.000 0.818 141 A HN 0.413 nan 8.150 nan 0.000 0.445 142 A N -0.885 121.911 122.820 -0.040 0.000 2.235 142 A HA 0.050 4.370 4.320 0.001 0.000 0.208 142 A C 0.842 178.447 177.584 0.035 0.000 1.172 142 A CA 0.558 52.592 52.037 -0.004 0.000 0.786 142 A CB -0.320 18.676 19.000 -0.005 0.000 0.804 142 A HN 0.349 nan 8.150 nan 0.000 0.479 143 D N 0.709 121.139 120.400 0.049 0.000 2.441 143 D HA 0.083 4.723 4.640 0.001 0.000 0.243 143 D C 0.695 177.017 176.300 0.036 0.000 1.257 143 D CA 0.239 54.281 54.000 0.070 0.000 1.027 143 D CB 0.678 41.547 40.800 0.115 0.000 1.084 143 D HN 0.045 nan 8.370 nan 0.000 0.514 144 V N 3.345 123.282 119.914 0.039 0.000 3.636 144 V HA 0.160 4.280 4.120 0.001 0.000 0.279 144 V C 1.163 177.272 176.094 0.024 0.000 1.263 144 V CA 0.338 62.666 62.300 0.046 0.000 1.182 144 V CB -0.452 31.427 31.823 0.093 0.000 0.955 144 V HN 0.466 nan 8.190 nan 0.000 0.443 145 G N 0.033 108.841 108.800 0.013 0.000 2.544 145 G HA2 0.182 4.142 3.960 0.001 0.000 0.242 145 G HA3 0.182 4.142 3.960 0.001 0.000 0.242 145 G C 0.482 175.383 174.900 0.001 0.000 1.247 145 G CA -0.241 44.860 45.100 0.001 0.000 0.840 145 G HN 0.459 nan 8.290 nan 0.000 0.578 146 K N 1.169 121.567 120.400 -0.003 0.000 2.189 146 K HA 0.165 4.486 4.320 0.001 0.000 0.218 146 K C 1.580 178.181 176.600 0.003 0.000 1.031 146 K CA 0.367 56.653 56.287 -0.001 0.000 0.962 146 K CB -0.300 32.199 32.500 -0.002 0.000 1.005 146 K HN 0.506 nan 8.250 nan 0.000 0.459 147 G N -0.003 108.797 108.800 0.001 0.000 2.507 147 G HA2 0.318 4.278 3.960 0.001 0.000 0.271 147 G HA3 0.318 4.278 3.960 0.001 0.000 0.271 147 G C 0.575 175.476 174.900 0.002 0.000 1.189 147 G CA 0.007 45.109 45.100 0.004 0.000 0.859 147 G HN 0.381 nan 8.290 nan 0.000 0.542 148 A N 0.396 123.220 122.820 0.007 0.000 2.285 148 A HA 0.198 4.519 4.320 0.001 0.000 0.214 148 A C 2.174 179.756 177.584 -0.004 0.000 1.188 148 A CA 2.044 54.085 52.037 0.007 0.000 0.707 148 A CB -0.302 18.705 19.000 0.013 0.000 0.771 148 A HN 1.227 nan 8.150 nan 0.000 0.488 149 A N -1.743 121.072 122.820 -0.008 0.000 2.229 149 A HA 0.282 4.602 4.320 0.001 0.000 0.211 149 A C 1.355 178.924 177.584 -0.025 0.000 1.193 149 A CA 0.457 52.484 52.037 -0.016 0.000 0.879 149 A CB 0.230 19.223 19.000 -0.011 0.000 0.911 149 A HN 0.427 nan 8.150 nan 0.000 0.492 150 Q N 0.228 120.014 119.800 -0.023 0.000 2.165 150 Q HA 0.294 4.635 4.340 0.001 0.000 0.245 150 Q C -0.571 175.409 176.000 -0.034 0.000 0.841 150 Q CA 0.025 55.810 55.803 -0.029 0.000 1.078 150 Q CB 0.884 29.610 28.738 -0.020 0.000 1.169 150 Q HN 0.173 nan 8.270 nan 0.000 0.475 151 R N 0.383 120.858 120.500 -0.041 0.000 2.437 151 R HA 0.242 4.583 4.340 0.001 0.000 0.310 151 R C 0.284 176.510 176.300 -0.123 0.000 0.955 151 R CA -0.238 55.836 56.100 -0.043 0.000 0.851 151 R CB 1.073 31.372 30.300 -0.002 0.000 1.161 151 R HN 0.301 nan 8.270 nan 0.000 0.446 152 E N 1.568 121.640 120.200 -0.213 0.000 2.085 152 E HA -0.108 4.243 4.350 0.001 0.000 0.194 152 E C -0.327 175.751 176.600 -0.871 0.000 0.994 152 E CA 1.500 57.533 56.400 -0.612 0.000 0.801 152 E CB 0.067 29.261 29.700 -0.843 0.000 0.743 152 E HN 0.291 nan 8.360 nan 0.000 0.453 153 F N -1.031 118.925 119.950 0.010 0.000 2.569 153 F HA 0.179 4.707 4.527 0.001 0.000 0.312 153 F C 0.893 176.700 175.800 0.013 0.000 1.109 153 F CA -0.991 57.019 58.000 0.017 0.000 0.919 153 F CB 1.475 40.487 39.000 0.020 0.000 1.211 153 F HN -0.271 nan 8.300 nan 0.000 0.446 154 T N -1.148 113.516 114.554 0.184 0.000 3.252 154 T HA 0.567 4.918 4.350 0.001 0.000 0.250 154 T C 0.517 175.281 174.700 0.106 0.000 1.123 154 T CA 0.321 62.488 62.100 0.111 0.000 1.006 154 T CB -0.752 68.161 68.868 0.075 0.000 0.992 154 T HN 1.266 nan 8.240 nan 0.000 0.547 155 G N 0.321 109.202 108.800 0.135 0.000 2.359 155 G HA2 0.272 4.233 3.960 0.001 0.000 0.293 155 G HA3 0.272 4.233 3.960 0.001 0.000 0.293 155 G C -0.232 174.693 174.900 0.042 0.000 1.300 155 G CA -0.317 44.828 45.100 0.076 0.000 0.888 155 G HN 0.245 nan 8.290 nan 0.000 0.541 156 L N 1.124 122.350 121.223 0.006 0.000 1.976 156 L HA 0.226 4.566 4.340 0.001 0.000 0.209 156 L C 2.788 179.656 176.870 -0.004 0.000 1.071 156 L CA 3.692 58.517 54.840 -0.026 0.000 0.746 156 L CB -1.098 40.950 42.059 -0.018 0.000 0.890 156 L HN 1.168 nan 8.230 nan 0.000 0.432 157 G N -0.731 108.078 108.800 0.015 0.000 2.476 157 G HA2 -0.426 3.534 3.960 0.001 0.000 0.218 157 G HA3 -0.426 3.534 3.960 0.001 0.000 0.218 157 G C 1.489 176.418 174.900 0.048 0.000 1.164 157 G CA 1.114 46.227 45.100 0.022 0.000 0.768 157 G HN 0.575 nan 8.290 nan 0.000 0.560 158 N N -0.252 118.494 118.700 0.077 0.000 2.080 158 N HA -0.158 4.583 4.740 0.001 0.000 0.189 158 N C 2.216 177.836 175.510 0.184 0.000 1.036 158 N CA 1.757 54.884 53.050 0.129 0.000 0.846 158 N CB -0.914 37.665 38.487 0.153 0.000 1.015 158 N HN 0.274 nan 8.380 nan 0.000 0.423 159 C N 0.138 119.529 119.300 0.152 0.000 2.385 159 C HA -0.138 4.323 4.460 0.001 0.000 0.275 159 C C 2.545 177.579 174.990 0.073 0.000 1.199 159 C CA 0.880 59.898 59.018 -0.001 0.000 1.782 159 C CB -1.478 25.978 27.740 -0.473 0.000 2.068 159 C HN 0.573 nan 8.230 nan 0.000 0.471 160 I N 1.197 121.803 120.570 0.059 0.000 2.090 160 I HA -0.179 3.992 4.170 0.001 0.000 0.236 160 I C 2.910 179.101 176.117 0.123 0.000 1.064 160 I CA 2.369 63.715 61.300 0.076 0.000 1.324 160 I CB -1.076 36.930 38.000 0.010 0.000 1.044 160 I HN 0.563 nan 8.210 nan 0.000 0.399 161 T N -0.580 114.034 114.554 0.101 0.000 2.737 161 T HA -0.293 4.057 4.350 0.001 0.000 0.269 161 T C 1.852 176.686 174.700 0.223 0.000 1.040 161 T CA 1.787 63.970 62.100 0.138 0.000 1.142 161 T CB -0.375 68.549 68.868 0.094 0.000 0.861 161 T HN 0.273 nan 8.240 nan 0.000 0.456 162 K N 0.471 121.007 120.400 0.225 0.000 1.965 162 K HA -0.060 4.261 4.320 0.001 0.000 0.214 162 K C 2.337 179.086 176.600 0.249 0.000 1.046 162 K CA 1.633 58.065 56.287 0.241 0.000 0.944 162 K CB -0.365 32.329 32.500 0.323 0.000 0.726 162 K HN 0.224 nan 8.250 nan 0.000 0.441 163 I N 1.143 121.896 120.570 0.305 0.000 2.236 163 I HA -0.285 3.886 4.170 0.001 0.000 0.249 163 I C 2.304 178.527 176.117 0.177 0.000 1.102 163 I CA 1.363 62.816 61.300 0.256 0.000 1.365 163 I CB -1.035 37.133 38.000 0.280 0.000 1.051 163 I HN 0.269 nan 8.210 nan 0.000 0.420 164 F N 2.479 122.458 119.950 0.048 0.000 2.051 164 F HA -0.277 4.251 4.527 0.001 0.000 0.296 164 F C 2.488 178.304 175.800 0.027 0.000 1.122 164 F CA 2.165 60.176 58.000 0.019 0.000 1.201 164 F CB -0.456 38.554 39.000 0.018 0.000 0.978 164 F HN -0.071 nan 8.300 nan 0.000 0.472 165 K N -0.082 120.398 120.400 0.134 0.000 2.589 165 K HA -0.111 4.209 4.320 0.001 0.000 0.195 165 K C 1.694 178.275 176.600 -0.032 0.000 1.040 165 K CA 1.333 57.633 56.287 0.022 0.000 0.950 165 K CB -0.435 32.135 32.500 0.118 0.000 0.781 165 K HN 0.279 nan 8.250 nan 0.000 0.486 166 S N -1.044 114.642 115.700 -0.023 0.000 2.613 166 S HA 0.136 4.606 4.470 0.001 0.000 0.235 166 S C -0.041 174.527 174.600 -0.052 0.000 1.073 166 S CA 0.184 58.377 58.200 -0.012 0.000 0.899 166 S CB 0.384 63.617 63.200 0.055 0.000 0.818 166 S HN 0.467 nan 8.310 nan 0.000 0.484 167 D N 0.451 120.797 120.400 -0.091 0.000 2.672 167 D HA 0.268 4.909 4.640 0.001 0.000 0.287 167 D C 1.031 177.224 176.300 -0.179 0.000 1.559 167 D CA 0.447 54.386 54.000 -0.102 0.000 0.796 167 D CB 0.486 41.266 40.800 -0.033 0.000 1.181 167 D HN 0.458 nan 8.370 nan 0.000 0.458 168 G N 1.992 110.548 108.800 -0.406 0.000 2.582 168 G HA2 -0.359 3.602 3.960 0.001 0.000 0.288 168 G HA3 -0.359 3.602 3.960 0.001 0.000 0.288 168 G C 0.864 175.749 174.900 -0.025 0.000 1.247 168 G CA 0.346 45.058 45.100 -0.647 0.000 0.972 168 G HN 0.267 nan 8.290 nan 0.000 0.557 169 L N 1.315 122.616 121.223 0.130 0.000 2.341 169 L HA 0.151 4.491 4.340 0.001 0.000 0.214 169 L C 3.661 180.617 176.870 0.142 0.000 1.115 169 L CA 1.634 56.622 54.840 0.246 0.000 0.820 169 L CB -0.785 41.380 42.059 0.177 0.000 0.944 169 L HN 0.793 nan 8.230 nan 0.000 0.452 170 R N 0.750 121.256 120.500 0.010 0.000 2.091 170 R HA -0.086 4.254 4.340 0.001 0.000 0.238 170 R C 2.187 178.482 176.300 -0.009 0.000 1.136 170 R CA 1.645 57.735 56.100 -0.017 0.000 0.959 170 R CB -2.047 28.227 30.300 -0.044 0.000 0.856 170 R HN 0.483 nan 8.270 nan 0.000 0.437 171 G N 0.979 109.754 108.800 -0.043 0.000 2.434 171 G HA2 -0.139 3.822 3.960 0.001 0.000 0.214 171 G HA3 -0.139 3.822 3.960 0.001 0.000 0.214 171 G C 1.704 176.374 174.900 -0.383 0.000 1.202 171 G CA 0.872 45.909 45.100 -0.105 0.000 0.788 171 G HN 0.451 nan 8.290 nan 0.000 0.539 172 L N -0.974 119.978 121.223 -0.452 0.000 2.351 172 L HA -0.090 4.250 4.340 0.001 0.000 0.220 172 L C 1.685 178.186 176.870 -0.616 0.000 1.127 172 L CA 0.767 55.086 54.840 -0.869 0.000 0.786 172 L CB -0.308 41.524 42.059 -0.378 0.000 0.914 172 L HN 0.241 nan 8.230 nan 0.000 0.443 173 Y N -1.060 119.093 120.300 -0.246 0.000 2.636 173 Y HA 0.218 4.769 4.550 0.001 0.000 0.260 173 Y C 0.852 176.708 175.900 -0.074 0.000 1.177 173 Y CA -0.640 57.373 58.100 -0.145 0.000 1.209 173 Y CB 0.083 38.352 38.460 -0.319 0.000 1.166 173 Y HN 0.133 nan 8.280 nan 0.000 0.531 174 Q N 0.132 120.027 119.800 0.158 0.000 2.337 174 Q HA 0.289 4.630 4.340 0.001 0.000 0.270 174 Q C 1.078 177.267 176.000 0.314 0.000 1.002 174 Q CA 1.153 57.080 55.803 0.205 0.000 0.888 174 Q CB 0.850 29.710 28.738 0.204 0.000 1.222 174 Q HN 0.708 nan 8.270 nan 0.000 0.400 175 G N 2.113 111.046 108.800 0.223 0.000 2.194 175 G HA2 -0.335 3.626 3.960 0.001 0.000 0.236 175 G HA3 -0.335 3.626 3.960 0.001 0.000 0.236 175 G C 0.356 175.379 174.900 0.205 0.000 0.987 175 G CA 0.243 45.478 45.100 0.226 0.000 0.635 175 G HN 0.693 nan 8.290 nan 0.000 0.520 176 F N 1.830 121.717 119.950 -0.105 0.000 2.032 176 F HA -0.209 4.319 4.527 0.001 0.000 0.297 176 F C 2.318 178.089 175.800 -0.047 0.000 1.125 176 F CA 3.037 60.861 58.000 -0.294 0.000 1.202 176 F CB -0.775 37.983 39.000 -0.402 0.000 0.958 176 F HN 0.381 nan 8.300 nan 0.000 0.491 177 N N -0.308 118.418 118.700 0.044 0.000 2.002 177 N HA -0.296 4.444 4.740 0.001 0.000 0.199 177 N C 1.818 177.313 175.510 -0.025 0.000 1.060 177 N CA 2.036 55.084 53.050 -0.003 0.000 0.867 177 N CB -0.810 37.749 38.487 0.120 0.000 1.069 177 N HN 0.276 nan 8.380 nan 0.000 0.430 178 V N 1.037 121.009 119.914 0.096 0.000 2.660 178 V HA -0.229 3.892 4.120 0.001 0.000 0.257 178 V C 2.223 178.396 176.094 0.132 0.000 1.088 178 V CA 2.308 64.731 62.300 0.204 0.000 1.106 178 V CB -0.618 31.333 31.823 0.213 0.000 0.686 178 V HN 0.522 nan 8.190 nan 0.000 0.481 179 S N -1.764 113.946 115.700 0.016 0.000 2.436 179 S HA -0.061 4.410 4.470 0.001 0.000 0.228 179 S C 1.809 176.332 174.600 -0.128 0.000 1.014 179 S CA 1.406 59.598 58.200 -0.013 0.000 0.950 179 S CB 0.267 63.513 63.200 0.078 0.000 0.784 179 S HN 0.375 nan 8.310 nan 0.000 0.504 180 V N 1.471 121.239 119.914 -0.242 0.000 2.788 180 V HA -0.046 4.075 4.120 0.001 0.000 0.251 180 V C 2.667 178.648 176.094 -0.187 0.000 1.068 180 V CA 1.618 63.752 62.300 -0.278 0.000 1.090 180 V CB -0.575 31.002 31.823 -0.410 0.000 0.710 180 V HN 0.518 nan 8.190 nan 0.000 0.467 181 Q N -0.071 119.653 119.800 -0.127 0.000 2.049 181 Q HA -0.071 4.270 4.340 0.001 0.000 0.198 181 Q C 2.373 178.148 176.000 -0.374 0.000 0.971 181 Q CA 1.627 57.328 55.803 -0.169 0.000 0.833 181 Q CB -0.587 28.159 28.738 0.014 0.000 0.896 181 Q HN 0.666 nan 8.270 nan 0.000 0.434 182 G N 1.133 109.752 108.800 -0.301 0.000 2.469 182 G HA2 -0.263 3.698 3.960 0.001 0.000 0.219 182 G HA3 -0.263 3.698 3.960 0.001 0.000 0.219 182 G C 1.415 176.215 174.900 -0.168 0.000 1.150 182 G CA 0.754 45.668 45.100 -0.310 0.000 0.763 182 G HN 0.239 nan 8.290 nan 0.000 0.561 183 I N 0.538 121.029 120.570 -0.132 0.000 2.208 183 I HA -0.170 4.001 4.170 0.001 0.000 0.245 183 I C 2.650 178.738 176.117 -0.047 0.000 1.097 183 I CA 0.975 62.227 61.300 -0.080 0.000 1.363 183 I CB -0.172 37.754 38.000 -0.124 0.000 1.051 183 I HN 0.197 nan 8.210 nan 0.000 0.413 184 I N 0.145 120.635 120.570 -0.134 0.000 2.315 184 I HA -0.268 3.903 4.170 0.001 0.000 0.248 184 I C 2.357 178.414 176.117 -0.101 0.000 1.117 184 I CA 0.930 62.144 61.300 -0.143 0.000 1.404 184 I CB -0.269 37.625 38.000 -0.177 0.000 1.071 184 I HN 0.151 nan 8.210 nan 0.000 0.419 185 I N 0.273 120.752 120.570 -0.151 0.000 2.202 185 I HA -0.307 3.864 4.170 0.001 0.000 0.242 185 I C 2.619 178.759 176.117 0.038 0.000 1.091 185 I CA 1.820 63.057 61.300 -0.106 0.000 1.368 185 I CB -1.183 36.633 38.000 -0.307 0.000 1.058 185 I HN 0.260 nan 8.210 nan 0.000 0.410 186 Y N 1.991 122.269 120.300 -0.036 0.000 2.128 186 Y HA -0.283 4.268 4.550 0.001 0.000 0.284 186 Y C 2.969 178.947 175.900 0.131 0.000 1.154 186 Y CA 2.160 60.291 58.100 0.052 0.000 1.149 186 Y CB -0.386 38.078 38.460 0.006 0.000 0.976 186 Y HN 0.005 nan 8.280 nan 0.000 0.505 187 R N -0.116 120.467 120.500 0.139 0.000 2.092 187 R HA -0.114 4.227 4.340 0.001 0.000 0.231 187 R C 2.348 178.740 176.300 0.153 0.000 1.119 187 R CA 1.077 57.269 56.100 0.153 0.000 0.970 187 R CB -0.474 29.837 30.300 0.018 0.000 0.864 187 R HN 0.461 nan 8.270 nan 0.000 0.440 188 A N 0.401 123.253 122.820 0.054 0.000 1.930 188 A HA -0.064 4.257 4.320 0.001 0.000 0.217 188 A C 2.228 180.016 177.584 0.340 0.000 1.175 188 A CA 1.578 53.721 52.037 0.176 0.000 0.627 188 A CB -0.507 18.629 19.000 0.227 0.000 0.815 188 A HN 0.492 nan 8.150 nan 0.000 0.443 189 A N -1.798 121.137 122.820 0.191 0.000 1.898 189 A HA 0.019 4.340 4.320 0.001 0.000 0.214 189 A C 2.100 179.736 177.584 0.087 0.000 1.183 189 A CA 1.370 53.491 52.037 0.140 0.000 0.622 189 A CB -0.801 18.243 19.000 0.074 0.000 0.824 189 A HN 0.586 nan 8.150 nan 0.000 0.444 190 Y N -0.454 119.781 120.300 -0.108 0.000 2.114 190 Y HA -0.269 4.282 4.550 0.001 0.000 0.282 190 Y C 1.966 177.794 175.900 -0.120 0.000 1.165 190 Y CA 2.338 60.305 58.100 -0.221 0.000 1.148 190 Y CB -0.390 37.828 38.460 -0.402 0.000 0.972 190 Y HN 0.309 nan 8.280 nan 0.000 0.504 191 F N -0.902 119.104 119.950 0.094 0.000 2.149 191 F HA 0.073 4.601 4.527 0.002 0.000 0.294 191 F C 2.657 178.607 175.800 0.250 0.000 1.095 191 F CA 1.208 59.294 58.000 0.143 0.000 1.276 191 F CB -1.274 37.788 39.000 0.103 0.000 1.023 191 F HN 0.033 nan 8.300 nan 0.000 0.480 192 G N 0.113 109.241 108.800 0.547 0.000 2.505 192 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 192 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 192 G C 1.763 176.784 174.900 0.203 0.000 1.145 192 G CA 1.515 46.853 45.100 0.396 0.000 0.761 192 G HN 0.278 nan 8.290 nan 0.000 0.571 193 V N -0.927 119.060 119.914 0.122 0.000 2.667 193 V HA -0.051 4.070 4.120 0.001 0.000 0.252 193 V C 2.167 178.265 176.094 0.006 0.000 1.065 193 V CA 1.101 63.419 62.300 0.031 0.000 1.083 193 V CB -0.450 31.357 31.823 -0.027 0.000 0.692 193 V HN 0.452 nan 8.190 nan 0.000 0.468 194 Y N 0.463 120.671 120.300 -0.153 0.000 2.519 194 Y HA -0.051 4.500 4.550 0.002 0.000 0.287 194 Y C 2.239 178.108 175.900 -0.051 0.000 1.128 194 Y CA 0.938 58.929 58.100 -0.181 0.000 1.282 194 Y CB 0.180 38.444 38.460 -0.328 0.000 1.027 194 Y HN 0.347 nan 8.280 nan 0.000 0.551 195 D N -1.441 119.058 120.400 0.164 0.000 2.149 195 D HA -0.122 4.519 4.640 0.001 0.000 0.206 195 D C 2.204 178.533 176.300 0.049 0.000 0.967 195 D CA 1.935 56.032 54.000 0.161 0.000 0.848 195 D CB -0.511 40.471 40.800 0.303 0.000 0.998 195 D HN 0.387 nan 8.370 nan 0.000 0.474 196 T N -0.221 114.348 114.554 0.026 0.000 2.821 196 T HA -0.013 4.337 4.350 0.001 0.000 0.267 196 T C 2.122 176.791 174.700 -0.052 0.000 1.046 196 T CA 1.366 63.454 62.100 -0.020 0.000 1.139 196 T CB -0.204 68.658 68.868 -0.011 0.000 0.871 196 T HN 0.059 nan 8.240 nan 0.000 0.454 197 A N 1.796 124.564 122.820 -0.086 0.000 1.897 197 A HA 0.099 4.420 4.320 0.001 0.000 0.215 197 A C 2.379 179.858 177.584 -0.175 0.000 1.181 197 A CA 1.538 53.485 52.037 -0.150 0.000 0.620 197 A CB -0.709 18.149 19.000 -0.235 0.000 0.821 197 A HN 0.523 nan 8.150 nan 0.000 0.443 198 K N -0.675 119.608 120.400 -0.195 0.000 2.286 198 K HA -0.141 4.180 4.320 0.001 0.000 0.203 198 K C 1.746 178.295 176.600 -0.085 0.000 1.045 198 K CA 1.181 57.371 56.287 -0.162 0.000 0.935 198 K CB -0.296 32.146 32.500 -0.097 0.000 0.737 198 K HN 0.477 nan 8.250 nan 0.000 0.460 199 G N 0.346 109.108 108.800 -0.063 0.000 2.545 199 G HA2 -0.156 3.805 3.960 0.001 0.000 0.212 199 G HA3 -0.156 3.805 3.960 0.001 0.000 0.212 199 G C 1.214 176.087 174.900 -0.046 0.000 1.144 199 G CA 0.259 45.334 45.100 -0.042 0.000 0.813 199 G HN 0.279 nan 8.290 nan 0.000 0.531 200 M N 0.497 120.062 119.600 -0.057 0.000 2.686 200 M HA 0.379 4.859 4.480 0.001 0.000 0.246 200 M C -0.039 176.229 176.300 -0.052 0.000 1.096 200 M CA 0.533 55.802 55.300 -0.050 0.000 1.076 200 M CB -0.420 32.148 32.600 -0.054 0.000 1.504 200 M HN -0.043 nan 8.290 nan 0.000 0.524 201 L N 0.647 121.833 121.223 -0.062 0.000 2.354 201 L HA 0.583 4.924 4.340 0.001 0.000 0.264 201 L C -2.178 174.666 176.870 -0.043 0.000 1.008 201 L CA -2.182 52.624 54.840 -0.056 0.000 0.819 201 L CB 1.509 43.519 42.059 -0.082 0.000 1.339 201 L HN -0.066 nan 8.230 nan 0.000 0.420 202 P HA 0.034 nan 4.420 nan 0.000 0.273 202 P C -0.579 176.712 177.300 -0.015 0.000 1.319 202 P CA 0.058 63.148 63.100 -0.017 0.000 0.885 202 P CB 0.836 32.532 31.700 -0.007 0.000 1.015 203 D N 3.869 124.259 120.400 -0.016 0.000 2.319 203 D HA 0.019 4.660 4.640 0.001 0.000 0.230 203 D C -0.942 175.358 176.300 -0.000 0.000 1.094 203 D CA -0.753 53.240 54.000 -0.011 0.000 0.856 203 D CB -0.461 40.331 40.800 -0.014 0.000 0.915 203 D HN 0.287 nan 8.370 nan 0.000 0.517 204 P HA 0.190 nan 4.420 nan 0.000 0.236 204 P C 0.436 177.742 177.300 0.010 0.000 1.709 204 P CA 0.490 63.593 63.100 0.005 0.000 0.942 204 P CB 0.198 31.900 31.700 0.003 0.000 1.615 205 K N -0.527 119.882 120.400 0.015 0.000 3.443 205 K HA -0.281 4.040 4.320 0.001 0.000 0.323 205 K C 0.671 177.287 176.600 0.027 0.000 0.757 205 K CA 1.606 57.908 56.287 0.025 0.000 1.417 205 K CB -3.021 29.493 32.500 0.022 0.000 1.338 205 K HN 0.523 nan 8.250 nan 0.000 0.459 206 N N 0.454 119.163 118.700 0.017 0.000 2.396 206 N HA 0.436 5.177 4.740 0.001 0.000 0.287 206 N C 0.015 175.540 175.510 0.026 0.000 1.316 206 N CA 1.484 54.543 53.050 0.015 0.000 0.972 206 N CB 0.194 38.685 38.487 0.006 0.000 1.341 206 N HN 1.776 nan 8.380 nan 0.000 0.487 207 V N 2.719 122.662 119.914 0.048 0.000 5.637 207 V HA 0.061 4.181 4.120 0.001 0.000 0.386 207 V C 0.666 176.849 176.094 0.148 0.000 1.264 207 V CA -0.306 62.039 62.300 0.075 0.000 2.147 207 V CB -1.250 30.603 31.823 0.049 0.000 0.140 207 V HN 0.885 nan 8.190 nan 0.000 0.464 208 H N 1.643 120.727 119.070 0.024 0.000 1.452 208 H HA -0.332 4.224 4.556 0.000 0.000 0.090 208 H C 1.528 176.879 175.328 0.038 0.000 1.093 208 H CA 5.003 61.068 56.048 0.029 0.000 1.901 208 H CB -0.284 29.498 29.762 0.033 0.000 2.257 208 H HN 1.725 nan 8.280 nan 0.000 0.961 209 I N -3.688 117.099 120.570 0.363 0.000 5.332 209 I HA 0.008 4.178 4.170 0.001 0.000 0.359 209 I C 2.162 178.334 176.117 0.091 0.000 0.818 209 I CA 0.676 62.097 61.300 0.203 0.000 1.686 209 I CB -0.484 37.649 38.000 0.222 0.000 2.801 209 I HN 0.360 nan 8.210 nan 0.000 0.907 210 I N 0.825 121.312 120.570 -0.139 0.000 2.617 210 I HA 0.070 4.240 4.170 0.001 0.000 0.256 210 I C 2.064 178.194 176.117 0.021 0.000 1.167 210 I CA 0.907 62.115 61.300 -0.154 0.000 1.469 210 I CB -0.277 37.445 38.000 -0.463 0.000 1.098 210 I HN 0.094 nan 8.210 nan 0.000 0.436 211 V N 1.582 121.492 119.914 -0.007 0.000 2.548 211 V HA -0.159 3.962 4.120 0.001 0.000 0.249 211 V C 2.661 178.812 176.094 0.094 0.000 1.055 211 V CA 2.004 64.341 62.300 0.061 0.000 1.065 211 V CB -0.688 31.177 31.823 0.069 0.000 0.681 211 V HN 0.471 nan 8.190 nan 0.000 0.462 212 S N -1.128 114.640 115.700 0.113 0.000 2.402 212 S HA -0.208 4.263 4.470 0.001 0.000 0.229 212 S C 1.454 176.148 174.600 0.156 0.000 1.021 212 S CA 1.480 59.746 58.200 0.110 0.000 0.974 212 S CB -0.384 62.889 63.200 0.121 0.000 0.800 212 S HN 0.802 nan 8.310 nan 0.000 0.484 213 W N 2.261 123.572 121.300 0.018 0.000 2.413 213 W HA 0.048 4.709 4.660 0.001 0.000 0.315 213 W C 2.111 178.650 176.519 0.033 0.000 1.186 213 W CA 1.069 58.436 57.345 0.036 0.000 1.326 213 W CB -0.385 29.093 29.460 0.029 0.000 1.153 213 W HN 0.104 nan 8.180 nan 0.000 0.489 214 M N -0.024 119.739 119.600 0.271 0.000 2.260 214 M HA -0.220 4.261 4.480 0.001 0.000 0.261 214 M C 1.932 178.180 176.300 -0.087 0.000 1.066 214 M CA 1.452 56.783 55.300 0.052 0.000 1.082 214 M CB -0.678 32.025 32.600 0.173 0.000 1.388 214 M HN 0.161 nan 8.290 nan 0.000 0.419 215 I N 0.157 120.696 120.570 -0.051 0.000 2.584 215 I HA -0.033 4.137 4.170 0.001 0.000 0.255 215 I C 2.325 178.385 176.117 -0.095 0.000 1.145 215 I CA 1.016 62.270 61.300 -0.078 0.000 1.462 215 I CB -0.426 37.527 38.000 -0.079 0.000 1.102 215 I HN 0.099 nan 8.210 nan 0.000 0.433 216 A N -0.165 122.601 122.820 -0.089 0.000 1.898 216 A HA -0.184 4.137 4.320 0.001 0.000 0.216 216 A C 2.140 179.643 177.584 -0.134 0.000 1.181 216 A CA 1.353 53.373 52.037 -0.028 0.000 0.620 216 A CB -0.542 18.437 19.000 -0.035 0.000 0.819 216 A HN 0.461 nan 8.150 nan 0.000 0.442 217 Q N -0.247 119.345 119.800 -0.348 0.000 2.050 217 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 217 Q C 2.227 178.128 176.000 -0.166 0.000 0.980 217 Q CA 2.066 57.655 55.803 -0.356 0.000 0.840 217 Q CB -1.456 26.886 28.738 -0.659 0.000 0.898 217 Q HN 0.655 nan 8.270 nan 0.000 0.424 218 T N 1.247 115.717 114.554 -0.142 0.000 2.635 218 T HA -0.133 4.217 4.350 0.001 0.000 0.267 218 T C 2.039 176.707 174.700 -0.053 0.000 1.040 218 T CA 1.788 63.846 62.100 -0.070 0.000 1.156 218 T CB -0.394 68.437 68.868 -0.063 0.000 0.863 218 T HN 0.077 nan 8.240 nan 0.000 0.430 219 V N 1.265 121.132 119.914 -0.079 0.000 2.490 219 V HA -0.168 3.952 4.120 0.001 0.000 0.250 219 V C 2.719 178.755 176.094 -0.095 0.000 1.061 219 V CA 1.906 64.130 62.300 -0.128 0.000 1.064 219 V CB -1.108 30.611 31.823 -0.175 0.000 0.670 219 V HN 0.530 nan 8.190 nan 0.000 0.461 220 T N 0.195 114.781 114.554 0.053 0.000 2.857 220 T HA -0.045 4.306 4.350 0.001 0.000 0.266 220 T C 2.053 176.856 174.700 0.172 0.000 1.048 220 T CA 1.437 63.688 62.100 0.253 0.000 1.139 220 T CB -0.248 68.751 68.868 0.217 0.000 0.874 220 T HN 0.568 nan 8.240 nan 0.000 0.455 221 A N 0.784 123.654 122.820 0.083 0.000 1.929 221 A HA 0.014 4.334 4.320 0.001 0.000 0.216 221 A C 2.521 180.172 177.584 0.111 0.000 1.176 221 A CA 1.018 53.109 52.037 0.090 0.000 0.628 221 A CB -0.850 18.182 19.000 0.054 0.000 0.816 221 A HN 0.342 nan 8.150 nan 0.000 0.444 222 V N -0.053 119.905 119.914 0.073 0.000 2.295 222 V HA -0.244 3.877 4.120 0.001 0.000 0.246 222 V C 3.079 179.231 176.094 0.097 0.000 1.049 222 V CA 1.942 64.289 62.300 0.078 0.000 1.024 222 V CB -1.214 30.628 31.823 0.032 0.000 0.648 222 V HN 0.600 nan 8.190 nan 0.000 0.447 223 A N 0.484 123.332 122.820 0.047 0.000 1.940 223 A HA -0.135 4.186 4.320 0.001 0.000 0.219 223 A C 2.370 180.043 177.584 0.149 0.000 1.176 223 A CA 2.019 54.045 52.037 -0.019 0.000 0.631 223 A CB -1.181 17.661 19.000 -0.264 0.000 0.814 223 A HN 0.559 nan 8.150 nan 0.000 0.446 224 G N -0.801 108.168 108.800 0.281 0.000 2.484 224 G HA2 -0.014 3.947 3.960 0.001 0.000 0.218 224 G HA3 -0.014 3.947 3.960 0.001 0.000 0.218 224 G C 1.478 176.564 174.900 0.310 0.000 1.130 224 G CA 0.851 46.188 45.100 0.396 0.000 0.784 224 G HN 0.437 nan 8.290 nan 0.000 0.543 225 L N 0.156 121.527 121.223 0.248 0.000 2.162 225 L HA 0.025 4.366 4.340 0.001 0.000 0.205 225 L C 2.824 179.891 176.870 0.327 0.000 1.086 225 L CA 0.163 55.165 54.840 0.269 0.000 0.778 225 L CB -0.093 42.127 42.059 0.269 0.000 0.928 225 L HN 0.060 nan 8.230 nan 0.000 0.446 226 V N -0.727 119.359 119.914 0.286 0.000 2.515 226 V HA -0.181 3.940 4.120 0.001 0.000 0.250 226 V C 2.128 178.416 176.094 0.323 0.000 1.058 226 V CA 1.882 64.357 62.300 0.292 0.000 1.064 226 V CB -0.412 31.541 31.823 0.216 0.000 0.675 226 V HN 0.593 nan 8.190 nan 0.000 0.461 227 S N -2.348 113.542 115.700 0.318 0.000 2.554 227 S HA 0.094 4.565 4.470 0.001 0.000 0.226 227 S C 1.494 176.296 174.600 0.335 0.000 0.980 227 S CA -0.238 58.177 58.200 0.359 0.000 0.939 227 S CB -0.434 62.928 63.200 0.269 0.000 0.832 227 S HN 0.515 nan 8.310 nan 0.000 0.486 228 Y N 3.495 123.833 120.300 0.065 0.000 2.181 228 Y HA 0.077 4.628 4.550 0.002 0.000 0.288 228 Y C -1.141 174.653 175.900 -0.177 0.000 1.146 228 Y CA 1.208 59.241 58.100 -0.111 0.000 1.164 228 Y CB -1.290 36.985 38.460 -0.309 0.000 0.982 228 Y HN 0.252 nan 8.280 nan 0.000 0.515 229 P HA -0.207 nan 4.420 nan 0.000 0.216 229 P C 1.314 178.390 177.300 -0.372 0.000 1.150 229 P CA 1.954 64.916 63.100 -0.230 0.000 0.843 229 P CB -0.293 31.291 31.700 -0.193 0.000 0.787 230 F N -0.504 119.363 119.950 -0.138 0.000 2.171 230 F HA -0.164 4.363 4.527 0.001 0.000 0.300 230 F C 2.134 177.783 175.800 -0.252 0.000 1.090 230 F CA 1.610 59.524 58.000 -0.144 0.000 1.293 230 F CB -1.124 37.914 39.000 0.063 0.000 1.013 230 F HN -0.043 nan 8.300 nan 0.000 0.486 231 D N -0.443 119.879 120.400 -0.131 0.000 2.117 231 D HA -0.136 4.505 4.640 0.001 0.000 0.198 231 D C 2.086 178.165 176.300 -0.368 0.000 0.982 231 D CA 1.754 55.597 54.000 -0.261 0.000 0.828 231 D CB -0.217 40.354 40.800 -0.382 0.000 0.967 231 D HN 0.092 nan 8.370 nan 0.000 0.464 232 T N -0.134 114.117 114.554 -0.506 0.000 2.652 232 T HA -0.183 4.168 4.350 0.001 0.000 0.267 232 T C 2.112 176.598 174.700 -0.357 0.000 1.039 232 T CA 2.192 64.042 62.100 -0.417 0.000 1.153 232 T CB -0.631 68.034 68.868 -0.337 0.000 0.863 232 T HN 0.236 nan 8.240 nan 0.000 0.428 233 V N 1.162 120.804 119.914 -0.454 0.000 2.427 233 V HA -0.062 4.059 4.120 0.001 0.000 0.248 233 V C 2.440 178.329 176.094 -0.341 0.000 1.051 233 V CA 1.741 63.722 62.300 -0.532 0.000 1.048 233 V CB -0.846 30.409 31.823 -0.946 0.000 0.666 233 V HN 0.319 nan 8.190 nan 0.000 0.456 234 R N 0.067 120.423 120.500 -0.239 0.000 2.094 234 R HA -0.218 4.122 4.340 0.001 0.000 0.239 234 R C 2.562 178.831 176.300 -0.052 0.000 1.137 234 R CA 2.167 58.218 56.100 -0.082 0.000 0.943 234 R CB -0.344 29.938 30.300 -0.030 0.000 0.850 234 R HN 0.384 nan 8.270 nan 0.000 0.433 235 R N 0.530 120.962 120.500 -0.113 0.000 2.081 235 R HA -0.024 4.317 4.340 0.001 0.000 0.235 235 R C 2.271 178.531 176.300 -0.065 0.000 1.131 235 R CA 1.125 57.168 56.100 -0.093 0.000 0.960 235 R CB -0.869 29.351 30.300 -0.133 0.000 0.856 235 R HN 0.261 nan 8.270 nan 0.000 0.436 236 R N 0.078 120.506 120.500 -0.119 0.000 2.127 236 R HA -0.020 4.320 4.340 0.001 0.000 0.238 236 R C 1.931 178.224 176.300 -0.011 0.000 1.134 236 R CA 1.067 57.110 56.100 -0.094 0.000 0.975 236 R CB -0.275 29.845 30.300 -0.300 0.000 0.865 236 R HN 0.252 nan 8.270 nan 0.000 0.447 237 M N -0.459 119.122 119.600 -0.031 0.000 2.288 237 M HA 0.042 4.522 4.480 0.001 0.000 0.266 237 M C 2.215 178.624 176.300 0.181 0.000 1.072 237 M CA 1.164 56.508 55.300 0.074 0.000 1.132 237 M CB -0.674 31.959 32.600 0.054 0.000 1.386 237 M HN 0.073 nan 8.290 nan 0.000 0.432 238 M N -0.445 119.270 119.600 0.191 0.000 2.159 238 M HA -0.183 4.298 4.480 0.001 0.000 0.263 238 M C 2.051 178.504 176.300 0.255 0.000 1.063 238 M CA 1.252 56.752 55.300 0.335 0.000 1.110 238 M CB -0.508 32.179 32.600 0.146 0.000 1.374 238 M HN 0.169 nan 8.290 nan 0.000 0.411 239 M N 0.380 120.051 119.600 0.119 0.000 2.195 239 M HA -0.201 4.279 4.480 0.001 0.000 0.260 239 M C 2.104 178.509 176.300 0.174 0.000 1.066 239 M CA 1.629 56.993 55.300 0.106 0.000 1.089 239 M CB -1.209 31.447 32.600 0.095 0.000 1.377 239 M HN 0.303 nan 8.290 nan 0.000 0.411 240 Q N -0.091 119.833 119.800 0.208 0.000 2.049 240 Q HA 0.042 4.383 4.340 0.001 0.000 0.198 240 Q C 0.663 176.786 176.000 0.206 0.000 0.971 240 Q CA 0.354 56.271 55.803 0.191 0.000 0.833 240 Q CB -0.942 27.909 28.738 0.188 0.000 0.896 240 Q HN 0.406 nan 8.270 nan 0.000 0.434 241 S N 0.451 116.313 115.700 0.270 0.000 2.810 241 S HA 0.167 4.638 4.470 0.001 0.000 0.329 241 S C 1.338 176.094 174.600 0.260 0.000 1.231 241 S CA 0.910 59.262 58.200 0.254 0.000 1.042 241 S CB -0.027 63.352 63.200 0.299 0.000 0.756 241 S HN 0.650 nan 8.310 nan 0.000 0.504 242 G N 3.667 112.570 108.800 0.170 0.000 2.299 242 G HA2 -0.275 3.685 3.960 0.001 0.000 0.237 242 G HA3 -0.275 3.685 3.960 0.001 0.000 0.237 242 G C 0.183 175.141 174.900 0.097 0.000 1.027 242 G CA -0.165 45.025 45.100 0.150 0.000 0.619 242 G HN 0.666 nan 8.290 nan 0.000 0.513 243 R N 2.045 122.605 120.500 0.100 0.000 3.688 243 R HA 0.227 4.568 4.340 0.001 0.000 0.194 243 R C 0.463 176.789 176.300 0.043 0.000 1.677 243 R CA 0.293 56.430 56.100 0.061 0.000 1.351 243 R CB -0.137 30.201 30.300 0.065 0.000 1.338 243 R HN 0.614 nan 8.270 nan 0.000 0.731 244 K N 1.458 121.878 120.400 0.032 0.000 2.315 244 K HA 0.188 4.508 4.320 0.001 0.000 0.281 244 K C 0.537 177.144 176.600 0.011 0.000 1.086 244 K CA 0.253 56.552 56.287 0.021 0.000 1.042 244 K CB 0.182 32.690 32.500 0.013 0.000 0.949 244 K HN 0.513 nan 8.250 nan 0.000 0.450 245 G N 2.332 111.139 108.800 0.011 0.000 2.782 245 G HA2 -0.035 3.925 3.960 0.001 0.000 0.228 245 G HA3 -0.035 3.925 3.960 0.001 0.000 0.228 245 G C 0.471 175.369 174.900 -0.004 0.000 1.372 245 G CA -0.033 45.069 45.100 0.003 0.000 0.862 245 G HN 1.440 nan 8.290 nan 0.000 0.547 246 A N -1.632 121.182 122.820 -0.011 0.000 5.023 246 A HA -0.365 3.956 4.320 0.001 0.000 0.346 246 A C 1.937 179.503 177.584 -0.030 0.000 1.724 246 A CA 2.766 54.791 52.037 -0.019 0.000 0.700 246 A CB -1.750 17.238 19.000 -0.019 0.000 1.464 246 A HN 1.891 nan 8.150 nan 0.000 0.404 247 D N 0.456 120.837 120.400 -0.032 0.000 2.271 247 D HA -0.083 4.558 4.640 0.001 0.000 0.207 247 D C 0.864 177.127 176.300 -0.062 0.000 0.983 247 D CA 1.020 54.991 54.000 -0.049 0.000 0.878 247 D CB -0.416 40.360 40.800 -0.039 0.000 0.920 247 D HN 0.535 nan 8.370 nan 0.000 0.479 248 I N 2.018 122.567 120.570 -0.035 0.000 3.388 248 I HA -0.220 3.950 4.170 0.001 0.000 0.298 248 I C 1.659 177.714 176.117 -0.103 0.000 1.238 248 I CA 0.664 61.946 61.300 -0.029 0.000 1.376 248 I CB -0.383 37.619 38.000 0.003 0.000 1.470 248 I HN 0.037 nan 8.210 nan 0.000 0.547 249 M N 5.852 125.324 119.600 -0.213 0.000 2.447 249 M HA -0.002 4.479 4.480 0.001 0.000 0.264 249 M C -0.197 175.683 176.300 -0.700 0.000 1.095 249 M CA 1.194 56.190 55.300 -0.506 0.000 1.125 249 M CB 0.074 32.224 32.600 -0.751 0.000 1.389 249 M HN 0.340 nan 8.290 nan 0.000 0.459 250 Y N -1.450 118.872 120.300 0.036 0.000 2.524 250 Y HA 0.287 4.838 4.550 0.001 0.000 0.347 250 Y C 0.997 176.926 175.900 0.048 0.000 1.005 250 Y CA -0.965 57.162 58.100 0.044 0.000 1.025 250 Y CB 1.352 39.837 38.460 0.041 0.000 1.275 250 Y HN -0.034 nan 8.280 nan 0.000 0.460 251 T N -2.169 112.513 114.554 0.214 0.000 3.056 251 T HA 0.497 4.848 4.350 0.001 0.000 0.243 251 T C 0.656 175.437 174.700 0.135 0.000 0.995 251 T CA 0.393 62.576 62.100 0.139 0.000 1.091 251 T CB 0.479 69.407 68.868 0.099 0.000 0.990 251 T HN 0.824 nan 8.240 nan 0.000 0.464 252 G N 0.112 109.001 108.800 0.149 0.000 2.694 252 G HA2 0.480 4.441 3.960 0.001 0.000 0.290 252 G HA3 0.480 4.441 3.960 0.001 0.000 0.290 252 G C 0.472 175.447 174.900 0.125 0.000 1.386 252 G CA -0.042 45.133 45.100 0.126 0.000 0.872 252 G HN -0.049 nan 8.290 nan 0.000 0.475 253 T N 0.459 115.086 114.554 0.122 0.000 2.624 253 T HA -0.209 4.141 4.350 0.001 0.000 0.268 253 T C 2.580 177.431 174.700 0.252 0.000 1.041 253 T CA 2.122 64.304 62.100 0.136 0.000 1.159 253 T CB -0.369 68.623 68.868 0.206 0.000 0.863 253 T HN 0.292 nan 8.240 nan 0.000 0.434 254 V N 1.708 121.787 119.914 0.275 0.000 2.407 254 V HA -0.164 3.956 4.120 0.001 0.000 0.248 254 V C 2.295 178.541 176.094 0.253 0.000 1.055 254 V CA 1.924 64.401 62.300 0.294 0.000 1.049 254 V CB -0.801 31.123 31.823 0.168 0.000 0.662 254 V HN 0.460 nan 8.190 nan 0.000 0.455 255 D N -1.001 119.522 120.400 0.204 0.000 2.218 255 D HA -0.180 4.460 4.640 0.001 0.000 0.204 255 D C 2.070 178.540 176.300 0.282 0.000 0.976 255 D CA 1.457 55.590 54.000 0.221 0.000 0.853 255 D CB -0.179 40.747 40.800 0.209 0.000 0.939 255 D HN 0.474 nan 8.370 nan 0.000 0.481 256 C N -1.089 118.297 119.300 0.145 0.000 2.544 256 C HA 0.042 4.502 4.460 0.001 0.000 0.280 256 C C 2.296 177.285 174.990 -0.002 0.000 1.295 256 C CA 0.104 59.020 59.018 -0.171 0.000 1.702 256 C CB -1.648 25.791 27.740 -0.501 0.000 2.090 256 C HN 0.568 nan 8.230 nan 0.000 0.493 257 W N 1.080 122.418 121.300 0.062 0.000 2.350 257 W HA -0.075 4.585 4.660 0.001 0.000 0.289 257 W C 2.805 179.465 176.519 0.236 0.000 1.215 257 W CA 1.653 59.115 57.345 0.194 0.000 1.236 257 W CB -0.469 29.009 29.460 0.031 0.000 1.130 257 W HN 0.346 nan 8.180 nan 0.000 0.541 258 R N 0.846 121.578 120.500 0.386 0.000 2.070 258 R HA -0.167 4.174 4.340 0.001 0.000 0.227 258 R C 2.125 178.576 176.300 0.251 0.000 1.147 258 R CA 1.652 57.918 56.100 0.277 0.000 0.924 258 R CB -0.356 30.076 30.300 0.219 0.000 0.827 258 R HN -0.118 nan 8.270 nan 0.000 0.431 259 K N 0.701 121.268 120.400 0.280 0.000 2.001 259 K HA -0.151 4.170 4.320 0.001 0.000 0.214 259 K C 1.962 178.688 176.600 0.210 0.000 1.050 259 K CA 1.922 58.370 56.287 0.270 0.000 0.934 259 K CB -0.578 32.179 32.500 0.428 0.000 0.718 259 K HN 0.217 nan 8.250 nan 0.000 0.443 260 I N 0.362 121.041 120.570 0.181 0.000 2.077 260 I HA -0.406 3.765 4.170 0.001 0.000 0.231 260 I C 2.204 178.309 176.117 -0.021 0.000 1.011 260 I CA 1.731 62.987 61.300 -0.072 0.000 1.304 260 I CB -0.781 36.917 38.000 -0.504 0.000 1.019 260 I HN 0.237 nan 8.210 nan 0.000 0.388 261 A N 0.236 123.162 122.820 0.176 0.000 2.054 261 A HA -0.319 4.002 4.320 0.001 0.000 0.223 261 A C 2.319 179.996 177.584 0.154 0.000 1.169 261 A CA 2.486 54.694 52.037 0.287 0.000 0.655 261 A CB -0.712 18.537 19.000 0.416 0.000 0.812 261 A HN 0.570 nan 8.150 nan 0.000 0.462 262 K N -0.794 119.684 120.400 0.129 0.000 2.019 262 K HA -0.101 4.220 4.320 0.001 0.000 0.209 262 K C 1.439 178.076 176.600 0.062 0.000 1.032 262 K CA 1.022 57.366 56.287 0.094 0.000 0.947 262 K CB -0.291 32.269 32.500 0.099 0.000 0.757 262 K HN 0.355 nan 8.250 nan 0.000 0.444 263 D N 0.882 121.318 120.400 0.061 0.000 2.117 263 D HA -0.154 4.487 4.640 0.001 0.000 0.197 263 D C 1.439 177.730 176.300 -0.014 0.000 0.987 263 D CA 1.442 55.471 54.000 0.047 0.000 0.829 263 D CB 0.060 40.916 40.800 0.093 0.000 0.961 263 D HN 0.452 nan 8.370 nan 0.000 0.460 264 E N 0.116 120.264 120.200 -0.086 0.000 2.472 264 E HA 0.325 4.675 4.350 0.001 0.000 0.196 264 E C 0.968 177.510 176.600 -0.098 0.000 1.033 264 E CA 0.083 56.367 56.400 -0.193 0.000 0.886 264 E CB 0.913 30.385 29.700 -0.380 0.000 0.944 264 E HN 0.210 nan 8.360 nan 0.000 0.492 265 G N 1.631 110.420 108.800 -0.018 0.000 2.685 265 G HA2 -0.194 3.766 3.960 0.001 0.000 0.387 265 G HA3 -0.194 3.766 3.960 0.001 0.000 0.387 265 G C -2.428 172.542 174.900 0.117 0.000 1.324 265 G CA -0.714 44.411 45.100 0.041 0.000 0.878 265 G HN -0.063 nan 8.290 nan 0.000 0.527 266 P HA 0.161 nan 4.420 nan 0.000 0.242 266 P C 1.105 178.603 177.300 0.331 0.000 1.197 266 P CA 1.178 64.431 63.100 0.255 0.000 0.765 266 P CB 0.054 31.842 31.700 0.146 0.000 0.936 267 K N -1.603 118.939 120.400 0.236 0.000 2.464 267 K HA 0.303 4.624 4.320 0.001 0.000 0.206 267 K C 1.838 178.599 176.600 0.268 0.000 1.186 267 K CA 0.321 56.769 56.287 0.269 0.000 0.990 267 K CB -0.046 32.516 32.500 0.103 0.000 1.003 267 K HN -0.111 nan 8.250 nan 0.000 0.562 268 A N 1.403 124.249 122.820 0.045 0.000 2.009 268 A HA -0.207 4.114 4.320 0.001 0.000 0.222 268 A C 1.701 179.235 177.584 -0.083 0.000 1.175 268 A CA 1.462 53.433 52.037 -0.110 0.000 0.651 268 A CB -0.959 17.840 19.000 -0.335 0.000 0.815 268 A HN 0.259 nan 8.150 nan 0.000 0.459 269 F N -1.904 118.153 119.950 0.177 0.000 2.250 269 F HA -0.129 4.398 4.527 0.001 0.000 0.301 269 F C 1.157 177.057 175.800 0.167 0.000 1.077 269 F CA 0.939 59.000 58.000 0.103 0.000 1.348 269 F CB -0.296 38.784 39.000 0.134 0.000 1.040 269 F HN 0.227 nan 8.300 nan 0.000 0.509 270 F N 0.398 120.562 119.950 0.357 0.000 2.730 270 F HA 0.200 4.727 4.527 0.001 0.000 0.295 270 F C 0.534 176.476 175.800 0.237 0.000 1.143 270 F CA -0.646 57.564 58.000 0.351 0.000 1.367 270 F CB -0.610 38.500 39.000 0.183 0.000 0.970 270 F HN -0.330 nan 8.300 nan 0.000 0.514 271 K N 0.632 121.253 120.400 0.368 0.000 2.315 271 K HA 0.400 4.720 4.320 0.001 0.000 0.291 271 K C 1.047 177.817 176.600 0.284 0.000 1.074 271 K CA 0.553 56.982 56.287 0.238 0.000 0.936 271 K CB 0.077 32.657 32.500 0.133 0.000 1.049 271 K HN 0.444 nan 8.250 nan 0.000 0.471 272 G N 2.012 110.930 108.800 0.196 0.000 2.184 272 G HA2 -0.293 3.668 3.960 0.001 0.000 0.206 272 G HA3 -0.293 3.668 3.960 0.001 0.000 0.206 272 G C 0.926 175.814 174.900 -0.021 0.000 0.995 272 G CA 0.061 45.256 45.100 0.157 0.000 0.651 272 G HN 0.625 nan 8.290 nan 0.000 0.511 273 A N 0.160 122.812 122.820 -0.281 0.000 1.908 273 A HA 0.024 4.345 4.320 0.001 0.000 0.218 273 A C 2.036 179.548 177.584 -0.120 0.000 1.181 273 A CA 2.138 53.771 52.037 -0.673 0.000 0.627 273 A CB -0.779 17.977 19.000 -0.406 0.000 0.818 273 A HN 1.085 nan 8.150 nan 0.000 0.445 274 W N 0.838 122.056 121.300 -0.137 0.000 2.409 274 W HA -0.129 4.531 4.660 -0.000 0.000 0.299 274 W C 2.022 178.506 176.519 -0.058 0.000 1.203 274 W CA 1.300 58.603 57.345 -0.069 0.000 1.298 274 W CB -0.075 29.364 29.460 -0.034 0.000 1.127 274 W HN 0.387 nan 8.180 nan 0.000 0.528 275 S N 0.765 116.431 115.700 -0.057 0.000 2.382 275 S HA -0.282 4.189 4.470 0.001 0.000 0.228 275 S C 1.331 175.816 174.600 -0.191 0.000 1.027 275 S CA 1.899 59.989 58.200 -0.183 0.000 0.991 275 S CB -0.651 62.516 63.200 -0.055 0.000 0.823 275 S HN 0.372 nan 8.310 nan 0.000 0.469 276 N N 0.967 119.599 118.700 -0.114 0.000 2.459 276 N HA -0.022 4.719 4.740 0.001 0.000 0.181 276 N C 1.249 176.697 175.510 -0.102 0.000 1.046 276 N CA 0.541 53.552 53.050 -0.065 0.000 0.904 276 N CB -0.032 38.480 38.487 0.040 0.000 0.964 276 N HN 0.189 nan 8.380 nan 0.000 0.444 277 V N 0.352 120.155 119.914 -0.184 0.000 2.446 277 V HA -0.073 4.047 4.120 0.001 0.000 0.244 277 V C 2.216 178.126 176.094 -0.306 0.000 1.039 277 V CA 0.985 63.168 62.300 -0.195 0.000 1.045 277 V CB -0.450 31.270 31.823 -0.173 0.000 0.681 277 V HN 0.292 nan 8.190 nan 0.000 0.459 278 L N -0.249 120.682 121.223 -0.487 0.000 2.017 278 L HA -0.135 4.206 4.340 0.001 0.000 0.208 278 L C 2.810 179.552 176.870 -0.214 0.000 1.073 278 L CA 1.534 56.123 54.840 -0.418 0.000 0.745 278 L CB -0.773 40.982 42.059 -0.506 0.000 0.894 278 L HN 0.239 nan 8.230 nan 0.000 0.432 279 R N 0.893 121.285 120.500 -0.180 0.000 2.103 279 R HA -0.165 4.176 4.340 0.001 0.000 0.242 279 R C 2.102 178.365 176.300 -0.062 0.000 1.142 279 R CA 1.962 57.998 56.100 -0.107 0.000 0.960 279 R CB -0.861 29.381 30.300 -0.096 0.000 0.858 279 R HN 0.418 nan 8.270 nan 0.000 0.439 280 G N 0.557 109.320 108.800 -0.061 0.000 2.404 280 G HA2 -0.229 3.732 3.960 0.001 0.000 0.215 280 G HA3 -0.229 3.732 3.960 0.001 0.000 0.215 280 G C 1.670 176.565 174.900 -0.008 0.000 1.174 280 G CA 0.796 45.880 45.100 -0.025 0.000 0.780 280 G HN 0.285 nan 8.290 nan 0.000 0.537 281 M N 0.782 120.362 119.600 -0.034 0.000 2.175 281 M HA 0.056 4.537 4.480 0.001 0.000 0.264 281 M C 2.867 179.258 176.300 0.153 0.000 1.063 281 M CA 1.250 56.556 55.300 0.010 0.000 1.119 281 M CB -0.459 32.112 32.600 -0.048 0.000 1.377 281 M HN 0.281 nan 8.290 nan 0.000 0.415 282 G N 0.318 109.171 108.800 0.089 0.000 2.418 282 G HA2 -0.134 3.827 3.960 0.001 0.000 0.217 282 G HA3 -0.134 3.827 3.960 0.001 0.000 0.217 282 G C 1.515 176.532 174.900 0.194 0.000 1.158 282 G CA 1.016 46.213 45.100 0.161 0.000 0.771 282 G HN 0.546 nan 8.290 nan 0.000 0.545 283 G N 1.095 109.960 108.800 0.108 0.000 2.421 283 G HA2 0.057 4.018 3.960 0.001 0.000 0.216 283 G HA3 0.057 4.018 3.960 0.001 0.000 0.216 283 G C 2.070 177.054 174.900 0.139 0.000 1.171 283 G CA 1.507 46.657 45.100 0.083 0.000 0.775 283 G HN 0.638 nan 8.290 nan 0.000 0.543 284 A N 0.061 122.996 122.820 0.192 0.000 1.972 284 A HA 0.065 4.386 4.320 0.001 0.000 0.219 284 A C 2.135 180.022 177.584 0.505 0.000 1.169 284 A CA 1.553 53.762 52.037 0.287 0.000 0.635 284 A CB -0.474 18.650 19.000 0.208 0.000 0.810 284 A HN 0.404 nan 8.150 nan 0.000 0.446 285 F N 0.166 120.330 119.950 0.356 0.000 2.259 285 F HA -0.031 4.496 4.527 0.001 0.000 0.298 285 F C 2.149 178.011 175.800 0.104 0.000 1.088 285 F CA 1.235 59.391 58.000 0.259 0.000 1.358 285 F CB -0.309 38.815 39.000 0.206 0.000 1.040 285 F HN 0.016 nan 8.300 nan 0.000 0.505 286 V N 0.790 120.703 119.914 -0.001 0.000 2.358 286 V HA -0.297 3.823 4.120 0.001 0.000 0.246 286 V C 2.543 178.589 176.094 -0.080 0.000 1.047 286 V CA 1.826 64.046 62.300 -0.133 0.000 1.035 286 V CB -0.673 31.127 31.823 -0.037 0.000 0.658 286 V HN 0.342 nan 8.190 nan 0.000 0.452 287 L N -0.615 120.616 121.223 0.014 0.000 2.189 287 L HA -0.188 4.153 4.340 0.001 0.000 0.214 287 L C 2.392 179.299 176.870 0.062 0.000 1.097 287 L CA 1.044 55.927 54.840 0.072 0.000 0.764 287 L CB -0.721 41.396 42.059 0.097 0.000 0.900 287 L HN 0.239 nan 8.230 nan 0.000 0.436 288 V N -0.159 119.733 119.914 -0.036 0.000 2.244 288 V HA -0.272 3.849 4.120 0.001 0.000 0.244 288 V C 2.344 178.326 176.094 -0.187 0.000 1.042 288 V CA 1.499 63.722 62.300 -0.130 0.000 1.006 288 V CB -0.365 31.308 31.823 -0.251 0.000 0.641 288 V HN 0.243 nan 8.190 nan 0.000 0.446 289 L N -0.827 120.205 121.223 -0.319 0.000 2.127 289 L HA -0.190 4.150 4.340 0.001 0.000 0.211 289 L C 2.288 179.097 176.870 -0.101 0.000 1.089 289 L CA 1.767 56.458 54.840 -0.248 0.000 0.757 289 L CB -1.618 40.252 42.059 -0.314 0.000 0.899 289 L HN 0.436 nan 8.230 nan 0.000 0.434 290 Y N 1.513 121.714 120.300 -0.165 0.000 2.114 290 Y HA -0.251 4.299 4.550 0.001 0.000 0.282 290 Y C 0.938 176.784 175.900 -0.089 0.000 1.165 290 Y CA 1.053 59.087 58.100 -0.111 0.000 1.148 290 Y CB -0.779 37.624 38.460 -0.095 0.000 0.972 290 Y HN 0.257 nan 8.280 nan 0.000 0.504 291 D N 2.312 122.578 120.400 -0.222 0.000 2.685 291 D HA 0.005 4.646 4.640 0.001 0.000 0.230 291 D C -0.382 175.777 176.300 -0.236 0.000 1.098 291 D CA 0.503 54.338 54.000 -0.275 0.000 1.246 291 D CB -0.460 40.265 40.800 -0.125 0.000 1.136 291 D HN 0.229 nan 8.370 nan 0.000 0.472 292 E N 0.314 120.332 120.200 -0.303 0.000 2.195 292 E HA 0.555 4.905 4.350 0.001 0.000 0.271 292 E C 0.802 177.289 176.600 -0.188 0.000 0.923 292 E CA -0.719 55.560 56.400 -0.201 0.000 0.790 292 E CB 1.315 30.916 29.700 -0.166 0.000 1.155 292 E HN 0.202 nan 8.360 nan 0.000 0.402 293 I N 0.000 120.496 120.570 -0.124 0.000 2.984 293 I HA 0.000 4.171 4.170 0.001 0.000 0.288 293 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 293 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 293 I HN 0.000 nan 8.210 nan 0.000 0.494