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 1wn1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEKFIHLL GERGFDGALI SPGTNLYYLT GLRLHEVGER LAILAVSAEG DATA SEQUENCE DYRFLAPSLY ENVVNNFPAT FWHDGENPYA KLREILEELG ISKGRILIED DATA SEQUENCE TMRADWLIGI MKLGKFTFQP LSSLIKELRM IKDKEEVKMM EHASRIADKV DATA SEQUENCE FEEILTWDLI GMKERELALK IELLIRELSD GIAFEPIVAS GENAANPHHE DATA SEQUENCE PGERKIRKGD IIILDYGARW KGYCSDITRT IGLGELDERL VKIYEVVKDA DATA SEQUENCE QESAFKAVRE GIKAKDVDSR AREVISKAGY GEYFIHRTGH GLGLDVHEEP DATA SEQUENCE YIGPDGEVIL KNGMTFTIEP GIYVPGLGGV RIEDDIVVDE GKGRRLTKAE DATA SEQUENCE RELIIL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 R N 0.813 121.255 120.500 -0.096 0.000 2.083 2 R HA -0.131 4.209 4.340 -0.001 0.000 0.237 2 R C 1.882 178.168 176.300 -0.023 0.000 1.137 2 R CA 1.945 57.976 56.100 -0.114 0.000 0.951 2 R CB -0.539 29.534 30.300 -0.379 0.000 0.851 2 R HN 0.360 nan 8.270 nan 0.000 0.434 3 L N 1.671 122.852 121.223 -0.070 0.000 2.079 3 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 3 L C 1.538 178.452 176.870 0.073 0.000 1.081 3 L CA 1.898 56.722 54.840 -0.027 0.000 0.752 3 L CB -0.349 41.612 42.059 -0.164 0.000 0.896 3 L HN 0.056 nan 8.230 nan 0.000 0.433 4 E N -0.630 119.598 120.200 0.047 0.000 2.107 4 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 4 E C 2.216 178.887 176.600 0.118 0.000 0.982 4 E CA 0.979 57.426 56.400 0.079 0.000 0.809 4 E CB -0.135 29.596 29.700 0.051 0.000 0.756 4 E HN 0.396 nan 8.360 nan 0.000 0.459 5 K N -0.297 120.177 120.400 0.123 0.000 2.025 5 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 5 K C 2.001 178.727 176.600 0.210 0.000 1.049 5 K CA 0.981 57.364 56.287 0.160 0.000 0.933 5 K CB -0.255 32.331 32.500 0.144 0.000 0.714 5 K HN 0.120 nan 8.250 nan 0.000 0.438 6 F N 2.063 122.057 119.950 0.074 0.000 2.095 6 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 6 F C 1.894 177.737 175.800 0.072 0.000 1.104 6 F CA 1.352 59.394 58.000 0.070 0.000 1.232 6 F CB -0.298 38.728 39.000 0.044 0.000 0.987 6 F HN -0.066 nan 8.300 nan 0.000 0.475 7 I N -0.504 120.085 120.570 0.031 0.000 2.163 7 I HA -0.354 3.816 4.170 -0.001 0.000 0.243 7 I C 2.503 178.601 176.117 -0.032 0.000 1.085 7 I CA 1.866 63.136 61.300 -0.051 0.000 1.347 7 I CB -0.660 37.394 38.000 0.090 0.000 1.044 7 I HN 0.233 nan 8.210 nan 0.000 0.408 8 H N 0.755 119.807 119.070 -0.030 0.000 2.321 8 H HA -0.214 4.342 4.556 -0.001 0.000 0.300 8 H C 1.899 177.206 175.328 -0.035 0.000 1.087 8 H CA 1.759 57.798 56.048 -0.014 0.000 1.319 8 H CB -0.201 29.569 29.762 0.013 0.000 1.379 8 H HN 0.157 nan 8.280 nan 0.000 0.501 9 L N 0.144 121.298 121.223 -0.114 0.000 2.131 9 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 9 L C 2.223 178.986 176.870 -0.179 0.000 1.092 9 L CA 1.273 56.022 54.840 -0.152 0.000 0.759 9 L CB -0.826 41.217 42.059 -0.027 0.000 0.903 9 L HN 0.431 nan 8.230 nan 0.000 0.435 10 L N -1.054 120.006 121.223 -0.272 0.000 2.012 10 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 10 L C 2.381 179.225 176.870 -0.042 0.000 1.073 10 L CA 1.588 56.311 54.840 -0.195 0.000 0.748 10 L CB -1.122 40.746 42.059 -0.318 0.000 0.891 10 L HN 0.472 nan 8.230 nan 0.000 0.431 11 G N -1.213 107.523 108.800 -0.106 0.000 2.402 11 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.216 11 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.216 11 G C 1.406 176.231 174.900 -0.125 0.000 1.162 11 G CA 0.528 45.574 45.100 -0.090 0.000 0.777 11 G HN 0.410 nan 8.290 nan 0.000 0.539 12 E N 0.173 120.245 120.200 -0.213 0.000 2.267 12 E HA -0.122 4.227 4.350 -0.001 0.000 0.197 12 E C 1.898 178.439 176.600 -0.097 0.000 0.998 12 E CA 0.513 56.802 56.400 -0.186 0.000 0.830 12 E CB 0.059 29.603 29.700 -0.260 0.000 0.751 12 E HN 0.227 nan 8.360 nan 0.000 0.491 13 R N -1.206 119.261 120.500 -0.055 0.000 2.432 13 R HA 0.117 4.457 4.340 -0.001 0.000 0.260 13 R C 1.007 177.163 176.300 -0.240 0.000 0.935 13 R CA 0.648 56.728 56.100 -0.034 0.000 1.080 13 R CB 1.051 31.460 30.300 0.181 0.000 1.155 13 R HN 0.268 nan 8.270 nan 0.000 0.531 14 G N 1.325 110.001 108.800 -0.208 0.000 2.143 14 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.249 14 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.249 14 G C -0.068 174.604 174.900 -0.380 0.000 0.981 14 G CA -0.089 44.836 45.100 -0.291 0.000 0.665 14 G HN 0.208 nan 8.290 nan 0.000 0.528 15 F N 0.664 120.592 119.950 -0.036 0.000 2.375 15 F HA 0.478 5.005 4.527 -0.000 0.000 0.333 15 F C 1.350 177.144 175.800 -0.009 0.000 1.104 15 F CA -0.562 57.430 58.000 -0.014 0.000 1.149 15 F CB 0.901 39.886 39.000 -0.025 0.000 1.190 15 F HN -0.073 nan 8.300 nan 0.000 0.533 16 D N 0.648 121.174 120.400 0.209 0.000 2.301 16 D HA 0.214 4.854 4.640 -0.001 0.000 0.206 16 D C 0.946 177.332 176.300 0.143 0.000 0.979 16 D CA 0.732 54.817 54.000 0.141 0.000 0.874 16 D CB 0.644 41.525 40.800 0.134 0.000 0.968 16 D HN 0.664 nan 8.370 nan 0.000 0.510 17 G N -0.458 108.443 108.800 0.168 0.000 2.561 17 G HA2 0.595 4.555 3.960 -0.001 0.000 0.310 17 G HA3 0.595 4.555 3.960 -0.001 0.000 0.310 17 G C -1.880 173.094 174.900 0.125 0.000 1.292 17 G CA -0.003 45.177 45.100 0.134 0.000 0.811 17 G HN 0.212 nan 8.290 nan 0.000 0.482 18 A N -0.850 122.050 122.820 0.134 0.000 2.589 18 A HA 0.760 5.079 4.320 -0.001 0.000 0.296 18 A C -1.597 176.046 177.584 0.098 0.000 1.062 18 A CA -0.495 51.621 52.037 0.132 0.000 0.686 18 A CB 1.263 20.429 19.000 0.277 0.000 1.282 18 A HN 0.982 nan 8.150 nan 0.000 0.404 19 L N 2.339 123.586 121.223 0.042 0.000 2.343 19 L HA 0.567 4.907 4.340 -0.001 0.000 0.278 19 L C -1.057 175.831 176.870 0.031 0.000 0.996 19 L CA -0.227 54.630 54.840 0.028 0.000 0.831 19 L CB 1.466 43.506 42.059 -0.031 0.000 1.232 19 L HN 0.594 nan 8.230 nan 0.000 0.413 20 I N 2.566 123.171 120.570 0.058 0.000 2.420 20 I HA 0.241 4.411 4.170 -0.001 0.000 0.282 20 I C 0.479 176.659 176.117 0.104 0.000 1.019 20 I CA -0.297 61.025 61.300 0.036 0.000 1.130 20 I CB 1.755 39.735 38.000 -0.034 0.000 1.262 20 I HN 0.608 nan 8.210 nan 0.000 0.454 21 S N 7.064 122.842 115.700 0.130 0.000 2.608 21 S HA 0.444 4.914 4.470 -0.001 0.000 0.261 21 S C -2.360 172.321 174.600 0.136 0.000 1.314 21 S CA -1.202 57.142 58.200 0.240 0.000 0.992 21 S CB 0.094 63.457 63.200 0.271 0.000 0.935 21 S HN 0.376 nan 8.310 nan 0.000 0.564 22 P HA 0.430 nan 4.420 nan 0.000 0.267 22 P C 0.499 177.797 177.300 -0.002 0.000 1.200 22 P CA 0.427 63.566 63.100 0.065 0.000 0.772 22 P CB 0.188 31.934 31.700 0.076 0.000 0.855 23 G N 0.760 109.546 108.800 -0.024 0.000 2.350 23 G HA2 0.092 4.052 3.960 -0.001 0.000 0.276 23 G HA3 0.092 4.052 3.960 -0.001 0.000 0.276 23 G C 0.753 175.636 174.900 -0.030 0.000 1.313 23 G CA 0.150 45.224 45.100 -0.042 0.000 0.903 23 G HN 0.467 nan 8.290 nan 0.000 0.490 24 T N -1.009 113.518 114.554 -0.046 0.000 2.708 24 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 24 T C 1.884 176.602 174.700 0.030 0.000 1.037 24 T CA 2.050 64.135 62.100 -0.024 0.000 1.146 24 T CB -0.338 68.484 68.868 -0.077 0.000 0.865 24 T HN 0.349 nan 8.240 nan 0.000 0.435 25 N N 1.440 120.121 118.700 -0.030 0.000 2.120 25 N HA -0.021 4.719 4.740 -0.001 0.000 0.188 25 N C 1.852 177.332 175.510 -0.049 0.000 1.024 25 N CA 1.099 54.122 53.050 -0.045 0.000 0.852 25 N CB -0.593 37.824 38.487 -0.115 0.000 1.003 25 N HN 0.303 nan 8.380 nan 0.000 0.424 26 L N 0.517 121.695 121.223 -0.076 0.000 1.989 26 L HA -0.175 4.165 4.340 -0.001 0.000 0.211 26 L C 2.218 178.996 176.870 -0.153 0.000 1.071 26 L CA 1.607 56.356 54.840 -0.152 0.000 0.749 26 L CB -1.189 40.780 42.059 -0.149 0.000 0.890 26 L HN 0.142 nan 8.230 nan 0.000 0.431 27 Y N -1.121 119.084 120.300 -0.159 0.000 2.128 27 Y HA -0.367 4.183 4.550 -0.000 0.000 0.284 27 Y C 2.584 178.435 175.900 -0.081 0.000 1.154 27 Y CA 2.242 60.259 58.100 -0.138 0.000 1.149 27 Y CB -0.850 37.546 38.460 -0.107 0.000 0.976 27 Y HN 0.411 nan 8.280 nan 0.000 0.505 28 Y N -0.179 120.051 120.300 -0.117 0.000 2.114 28 Y HA -0.286 4.263 4.550 -0.001 0.000 0.282 28 Y C 1.990 177.759 175.900 -0.218 0.000 1.165 28 Y CA 2.013 60.031 58.100 -0.137 0.000 1.148 28 Y CB -0.640 37.777 38.460 -0.071 0.000 0.972 28 Y HN 0.201 nan 8.280 nan 0.000 0.504 29 L N -0.586 120.481 121.223 -0.261 0.000 2.341 29 L HA -0.007 4.333 4.340 -0.001 0.000 0.214 29 L C 2.070 178.745 176.870 -0.324 0.000 1.115 29 L CA 2.047 56.684 54.840 -0.338 0.000 0.820 29 L CB -0.903 40.978 42.059 -0.297 0.000 0.944 29 L HN 0.611 nan 8.230 nan 0.000 0.452 30 T N -7.401 106.926 114.554 -0.378 0.000 3.046 30 T HA 0.339 4.688 4.350 -0.001 0.000 0.270 30 T C 1.374 175.839 174.700 -0.391 0.000 0.920 30 T CA 0.590 62.476 62.100 -0.356 0.000 0.874 30 T CB 0.650 69.144 68.868 -0.623 0.000 1.214 30 T HN 0.206 nan 8.240 nan 0.000 0.536 31 G N 1.871 110.329 108.800 -0.570 0.000 2.205 31 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.261 31 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.261 31 G C -0.002 174.715 174.900 -0.306 0.000 0.980 31 G CA 0.204 44.918 45.100 -0.644 0.000 0.632 31 G HN 0.687 nan 8.290 nan 0.000 0.533 32 L N 0.655 121.680 121.223 -0.331 0.000 2.455 32 L HA 0.456 4.795 4.340 -0.001 0.000 0.272 32 L C 1.034 177.869 176.870 -0.058 0.000 1.174 32 L CA 0.050 54.728 54.840 -0.270 0.000 0.869 32 L CB 0.785 42.468 42.059 -0.626 0.000 1.130 32 L HN 0.292 nan 8.230 nan 0.000 0.474 33 R N 4.710 125.205 120.500 -0.009 0.000 2.510 33 R HA 0.512 4.852 4.340 -0.001 0.000 0.294 33 R C -1.645 174.646 176.300 -0.015 0.000 1.056 33 R CA -0.607 55.502 56.100 0.015 0.000 0.918 33 R CB 1.121 31.445 30.300 0.041 0.000 1.187 33 R HN 0.572 nan 8.270 nan 0.000 0.437 34 L N 3.774 124.959 121.223 -0.063 0.000 2.317 34 L HA 0.432 4.772 4.340 -0.001 0.000 0.281 34 L C 0.237 177.126 176.870 0.031 0.000 1.024 34 L CA -0.940 53.815 54.840 -0.142 0.000 0.810 34 L CB 1.697 43.451 42.059 -0.508 0.000 1.240 34 L HN 0.558 nan 8.230 nan 0.000 0.427 35 H N 3.984 123.097 119.070 0.072 0.000 2.620 35 H HA 0.079 4.634 4.556 -0.001 0.000 0.313 35 H C -0.405 175.019 175.328 0.161 0.000 1.075 35 H CA -0.434 55.678 56.048 0.107 0.000 1.397 35 H CB 0.712 30.549 29.762 0.125 0.000 1.446 35 H HN 0.655 nan 8.280 nan 0.000 0.493 36 E N 3.393 123.501 120.200 -0.153 0.000 2.235 36 E HA -0.195 4.155 4.350 -0.001 0.000 0.176 36 E C 0.880 177.499 176.600 0.031 0.000 1.687 36 E CA 0.158 56.458 56.400 -0.167 0.000 0.617 36 E CB -0.243 29.214 29.700 -0.405 0.000 1.030 36 E HN 0.465 nan 8.360 nan 0.000 0.307 37 V N 1.294 121.257 119.914 0.083 0.000 2.488 37 V HA -0.110 4.009 4.120 -0.001 0.000 0.246 37 V C 1.856 178.085 176.094 0.224 0.000 1.046 37 V CA 1.482 63.896 62.300 0.191 0.000 1.053 37 V CB -0.907 31.011 31.823 0.158 0.000 0.679 37 V HN 0.977 nan 8.190 nan 0.000 0.458 38 G N 0.494 109.374 108.800 0.133 0.000 2.651 38 G HA2 -0.451 3.509 3.960 -0.001 0.000 0.315 38 G HA3 -0.451 3.509 3.960 -0.001 0.000 0.315 38 G C 0.777 175.831 174.900 0.258 0.000 1.258 38 G CA 0.923 46.099 45.100 0.126 0.000 1.002 38 G HN 0.398 nan 8.290 nan 0.000 0.551 39 E N 0.706 121.079 120.200 0.287 0.000 2.274 39 E HA 0.052 4.402 4.350 -0.001 0.000 0.194 39 E C 1.556 178.490 176.600 0.557 0.000 0.996 39 E CA 0.182 56.840 56.400 0.432 0.000 0.840 39 E CB 0.019 29.890 29.700 0.285 0.000 0.772 39 E HN 0.361 nan 8.360 nan 0.000 0.491 40 R N 1.362 122.133 120.500 0.451 0.000 2.343 40 R HA 0.029 4.369 4.340 -0.001 0.000 0.326 40 R C -0.446 175.975 176.300 0.202 0.000 1.055 40 R CA -0.405 55.944 56.100 0.415 0.000 0.961 40 R CB 0.201 30.714 30.300 0.355 0.000 0.978 40 R HN 0.066 nan 8.270 nan 0.000 0.443 41 L N 3.212 124.254 121.223 -0.301 0.000 2.640 41 L HA -0.037 4.302 4.340 -0.001 0.000 0.280 41 L C -0.359 176.257 176.870 -0.424 0.000 1.229 41 L CA 0.969 55.133 54.840 -1.125 0.000 0.919 41 L CB 0.356 41.629 42.059 -1.309 0.000 1.168 41 L HN 0.727 nan 8.230 nan 0.000 0.496 42 A N 7.242 129.763 122.820 -0.498 0.000 2.414 42 A HA 0.756 5.075 4.320 -0.001 0.000 0.286 42 A C -0.908 176.604 177.584 -0.119 0.000 1.073 42 A CA -0.409 51.492 52.037 -0.227 0.000 0.727 42 A CB 0.630 19.620 19.000 -0.015 0.000 1.215 42 A HN 0.608 nan 8.150 nan 0.000 0.430 43 I N 2.791 123.222 120.570 -0.233 0.000 2.610 43 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 43 I C -1.163 175.059 176.117 0.174 0.000 1.163 43 I CA -0.784 60.531 61.300 0.025 0.000 1.044 43 I CB 2.215 40.180 38.000 -0.057 0.000 1.251 43 I HN 0.622 nan 8.210 nan 0.000 0.424 44 L N 6.952 128.396 121.223 0.369 0.000 2.281 44 L HA 0.695 5.035 4.340 -0.001 0.000 0.285 44 L C -0.003 177.000 176.870 0.223 0.000 1.074 44 L CA 0.227 55.300 54.840 0.389 0.000 0.817 44 L CB 0.884 43.048 42.059 0.174 0.000 1.168 44 L HN 0.657 nan 8.230 nan 0.000 0.434 45 A N 5.527 128.485 122.820 0.230 0.000 2.304 45 A HA 0.768 5.088 4.320 -0.001 0.000 0.323 45 A C -1.030 176.697 177.584 0.239 0.000 1.195 45 A CA -0.524 51.618 52.037 0.176 0.000 0.826 45 A CB 1.055 20.129 19.000 0.123 0.000 1.184 45 A HN 0.564 nan 8.150 nan 0.000 0.496 46 V N 1.755 121.802 119.914 0.222 0.000 2.588 46 V HA 0.610 4.730 4.120 -0.001 0.000 0.304 46 V C 0.340 176.557 176.094 0.204 0.000 1.042 46 V CA -0.557 61.902 62.300 0.264 0.000 0.877 46 V CB 1.811 33.817 31.823 0.306 0.000 0.996 46 V HN 0.953 nan 8.190 nan 0.000 0.425 47 S N 2.707 118.525 115.700 0.196 0.000 2.608 47 S HA 0.661 5.131 4.470 -0.001 0.000 0.291 47 S C 1.152 175.823 174.600 0.118 0.000 1.146 47 S CA 0.143 58.429 58.200 0.143 0.000 1.043 47 S CB 1.834 65.110 63.200 0.127 0.000 1.037 47 S HN 1.086 nan 8.310 nan 0.000 0.520 48 A N 2.823 125.694 122.820 0.084 0.000 2.209 48 A HA 0.088 4.407 4.320 -0.001 0.000 0.212 48 A C 1.720 179.341 177.584 0.063 0.000 1.158 48 A CA 0.671 52.738 52.037 0.050 0.000 0.742 48 A CB -0.399 18.623 19.000 0.038 0.000 0.790 48 A HN 0.820 nan 8.150 nan 0.000 0.472 49 E N -1.045 119.201 120.200 0.078 0.000 2.112 49 E HA 0.094 4.444 4.350 -0.001 0.000 0.190 49 E C 1.563 178.216 176.600 0.088 0.000 0.979 49 E CA 1.202 57.645 56.400 0.072 0.000 0.814 49 E CB -0.177 29.562 29.700 0.064 0.000 0.762 49 E HN 0.703 nan 8.360 nan 0.000 0.460 50 G N 0.618 109.492 108.800 0.122 0.000 2.977 50 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.211 50 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.211 50 G C -0.062 174.972 174.900 0.222 0.000 0.994 50 G CA -0.034 45.163 45.100 0.163 0.000 0.795 50 G HN 0.233 nan 8.290 nan 0.000 0.518 51 D N 0.553 121.038 120.400 0.142 0.000 2.329 51 D HA 0.633 5.273 4.640 -0.001 0.000 0.246 51 D C -0.192 176.229 176.300 0.202 0.000 1.111 51 D CA 0.021 54.050 54.000 0.049 0.000 0.941 51 D CB 0.595 41.390 40.800 -0.007 0.000 1.169 51 D HN 0.547 nan 8.370 nan 0.000 0.441 52 Y N -1.242 119.091 120.300 0.055 0.000 2.604 52 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 52 Y C -1.134 174.827 175.900 0.102 0.000 1.158 52 Y CA -1.267 56.895 58.100 0.103 0.000 1.056 52 Y CB 1.015 39.564 38.460 0.150 0.000 1.330 52 Y HN 0.245 nan 8.280 nan 0.000 0.457 53 R N 1.795 122.483 120.500 0.313 0.000 2.626 53 R HA 0.597 4.937 4.340 -0.001 0.000 0.274 53 R C -2.391 174.138 176.300 0.383 0.000 1.031 53 R CA -0.778 55.476 56.100 0.255 0.000 0.898 53 R CB 1.965 32.326 30.300 0.101 0.000 1.222 53 R HN 0.704 nan 8.270 nan 0.000 0.455 54 F N 4.695 124.778 119.950 0.221 0.000 2.385 54 F HA 0.443 4.970 4.527 -0.001 0.000 0.360 54 F C -1.186 174.583 175.800 -0.053 0.000 1.122 54 F CA -1.265 56.795 58.000 0.101 0.000 1.090 54 F CB 0.831 39.894 39.000 0.106 0.000 1.150 54 F HN 0.373 nan 8.300 nan 0.000 0.472 55 L N 6.805 127.765 121.223 -0.437 0.000 2.265 55 L HA 0.809 5.149 4.340 -0.001 0.000 0.288 55 L C -0.897 175.548 176.870 -0.709 0.000 1.058 55 L CA 0.032 54.604 54.840 -0.447 0.000 0.809 55 L CB 0.359 42.261 42.059 -0.261 0.000 1.179 55 L HN 0.720 nan 8.230 nan 0.000 0.429 56 A N 5.375 127.863 122.820 -0.553 0.000 2.594 56 A HA 0.889 5.209 4.320 -0.001 0.000 0.291 56 A C -2.966 174.466 177.584 -0.253 0.000 1.105 56 A CA -1.534 50.253 52.037 -0.416 0.000 0.694 56 A CB 1.306 19.942 19.000 -0.606 0.000 1.291 56 A HN 0.554 nan 8.150 nan 0.000 0.410 57 P HA 0.121 nan 4.420 nan 0.000 0.271 57 P C 1.071 178.165 177.300 -0.344 0.000 1.216 57 P CA 0.489 63.068 63.100 -0.869 0.000 0.776 57 P CB 0.905 32.285 31.700 -0.533 0.000 0.881 58 S N 3.211 118.585 115.700 -0.543 0.000 2.402 58 S HA -0.173 4.296 4.470 -0.001 0.000 0.233 58 S C 1.752 176.150 174.600 -0.336 0.000 1.030 58 S CA 1.246 59.184 58.200 -0.436 0.000 1.003 58 S CB -1.109 61.630 63.200 -0.767 0.000 0.813 58 S HN 0.283 nan 8.310 nan 0.000 0.477 59 L N -0.142 120.836 121.223 -0.407 0.000 2.351 59 L HA -0.037 4.303 4.340 -0.001 0.000 0.220 59 L C 1.243 177.810 176.870 -0.505 0.000 1.127 59 L CA 1.578 56.130 54.840 -0.481 0.000 0.786 59 L CB -1.582 40.082 42.059 -0.659 0.000 0.914 59 L HN 0.446 nan 8.230 nan 0.000 0.443 60 Y N -1.301 119.001 120.300 0.003 0.000 2.507 60 Y HA 0.099 4.649 4.550 -0.001 0.000 0.254 60 Y C 2.094 178.119 175.900 0.209 0.000 1.171 60 Y CA -0.510 57.661 58.100 0.118 0.000 1.238 60 Y CB -0.171 38.391 38.460 0.170 0.000 1.148 60 Y HN 0.222 nan 8.280 nan 0.000 0.525 61 E N 0.644 120.899 120.200 0.091 0.000 2.333 61 E HA -0.233 4.117 4.350 -0.001 0.000 0.200 61 E C 0.984 177.600 176.600 0.026 0.000 1.010 61 E CA 1.395 57.675 56.400 -0.199 0.000 0.841 61 E CB 0.152 29.343 29.700 -0.849 0.000 0.757 61 E HN 0.464 nan 8.360 nan 0.000 0.508 62 N N -0.953 117.785 118.700 0.064 0.000 2.305 62 N HA -0.064 4.676 4.740 -0.001 0.000 0.179 62 N C 1.522 177.110 175.510 0.130 0.000 1.019 62 N CA 1.064 54.157 53.050 0.072 0.000 0.869 62 N CB 0.248 38.757 38.487 0.036 0.000 1.000 62 N HN -0.014 nan 8.380 nan 0.000 0.431 63 V N 0.153 120.179 119.914 0.187 0.000 2.809 63 V HA -0.036 4.083 4.120 -0.001 0.000 0.256 63 V C 1.817 178.015 176.094 0.172 0.000 1.080 63 V CA 0.843 63.249 62.300 0.177 0.000 1.102 63 V CB -0.466 31.488 31.823 0.217 0.000 0.705 63 V HN 0.079 nan 8.190 nan 0.000 0.475 64 V N 0.322 120.389 119.914 0.254 0.000 3.241 64 V HA -0.091 4.029 4.120 -0.001 0.000 0.269 64 V C 1.429 177.662 176.094 0.232 0.000 1.151 64 V CA 0.760 63.218 62.300 0.264 0.000 1.158 64 V CB -1.484 30.613 31.823 0.457 0.000 0.764 64 V HN 0.711 nan 8.190 nan 0.000 0.508 65 N N 1.296 120.109 118.700 0.188 0.000 1.191 65 N HA -0.278 4.461 4.740 -0.001 0.000 0.120 65 N C 0.463 176.089 175.510 0.194 0.000 0.826 65 N CA 2.037 55.181 53.050 0.157 0.000 0.876 65 N CB -1.096 37.471 38.487 0.133 0.000 1.050 65 N HN 0.641 nan 8.380 nan 0.000 0.603 66 N N 0.077 118.883 118.700 0.177 0.000 2.389 66 N HA 0.142 4.882 4.740 -0.001 0.000 0.260 66 N C -0.408 175.208 175.510 0.176 0.000 1.191 66 N CA -0.208 52.939 53.050 0.162 0.000 0.885 66 N CB 0.223 38.768 38.487 0.096 0.000 1.162 66 N HN 0.314 nan 8.380 nan 0.000 0.512 67 F N 3.081 123.093 119.950 0.102 0.000 2.495 67 F HA 0.212 4.739 4.527 -0.000 0.000 0.365 67 F C -1.791 174.081 175.800 0.120 0.000 1.090 67 F CA -1.760 56.300 58.000 0.101 0.000 1.235 67 F CB 0.573 39.609 39.000 0.060 0.000 1.119 67 F HN -0.027 nan 8.300 nan 0.000 0.562 68 P HA 0.100 nan 4.420 nan 0.000 0.255 68 P C -1.093 176.311 177.300 0.173 0.000 1.173 68 P CA 0.539 63.589 63.100 -0.085 0.000 0.780 68 P CB 0.194 31.694 31.700 -0.333 0.000 0.758 69 A N 3.135 126.031 122.820 0.128 0.000 2.530 69 A HA 0.890 5.209 4.320 -0.001 0.000 0.288 69 A C -0.773 176.748 177.584 -0.105 0.000 1.172 69 A CA -0.405 51.638 52.037 0.010 0.000 0.733 69 A CB 1.515 20.426 19.000 -0.149 0.000 1.320 69 A HN 0.309 nan 8.150 nan 0.000 0.419 70 T N 0.898 115.266 114.554 -0.311 0.000 3.293 70 T HA 0.531 4.881 4.350 -0.001 0.000 0.320 70 T C -1.395 173.114 174.700 -0.318 0.000 0.995 70 T CA -0.018 61.988 62.100 -0.156 0.000 1.041 70 T CB 0.066 68.902 68.868 -0.054 0.000 1.058 70 T HN 0.367 nan 8.240 nan 0.000 0.453 71 F N 2.869 122.824 119.950 0.008 0.000 2.403 71 F HA 0.750 5.276 4.527 -0.000 0.000 0.326 71 F C 0.253 176.044 175.800 -0.014 0.000 1.081 71 F CA -0.955 56.999 58.000 -0.077 0.000 1.041 71 F CB 1.058 39.941 39.000 -0.195 0.000 1.234 71 F HN 0.517 nan 8.300 nan 0.000 0.503 72 W N 1.608 122.871 121.300 -0.062 0.000 2.785 72 W HA 0.477 5.136 4.660 -0.000 0.000 0.333 72 W C -1.493 174.925 176.519 -0.169 0.000 1.062 72 W CA -0.754 56.539 57.345 -0.086 0.000 1.233 72 W CB 0.363 29.762 29.460 -0.102 0.000 1.413 72 W HN 0.481 nan 8.180 nan 0.000 0.489 73 H N 2.473 121.648 119.070 0.174 0.000 2.467 73 H HA 0.107 4.662 4.556 -0.001 0.000 0.331 73 H C -0.272 175.143 175.328 0.146 0.000 1.120 73 H CA -0.274 55.778 56.048 0.008 0.000 1.270 73 H CB 1.435 31.211 29.762 0.024 0.000 1.466 73 H HN 0.309 nan 8.280 nan 0.000 0.504 74 D N 0.780 121.246 120.400 0.110 0.000 2.533 74 D HA 0.113 4.753 4.640 -0.001 0.000 0.236 74 D C 1.444 177.877 176.300 0.222 0.000 1.137 74 D CA 1.718 55.842 54.000 0.206 0.000 0.867 74 D CB 0.636 41.483 40.800 0.078 0.000 1.170 74 D HN 0.920 nan 8.370 nan 0.000 0.474 75 G N 2.188 111.133 108.800 0.241 0.000 2.278 75 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.210 75 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.210 75 G C 0.295 175.288 174.900 0.155 0.000 1.000 75 G CA -0.344 44.850 45.100 0.157 0.000 0.635 75 G HN 0.503 nan 8.290 nan 0.000 0.495 76 E N 0.328 120.665 120.200 0.229 0.000 2.280 76 E HA 0.441 4.791 4.350 -0.001 0.000 0.264 76 E C -0.473 176.139 176.600 0.020 0.000 1.064 76 E CA -0.816 55.679 56.400 0.157 0.000 0.900 76 E CB 0.841 30.686 29.700 0.241 0.000 1.123 76 E HN 0.114 nan 8.360 nan 0.000 0.418 77 N N 2.202 120.868 118.700 -0.057 0.000 2.521 77 N HA 0.127 4.867 4.740 -0.001 0.000 0.236 77 N C -2.174 173.127 175.510 -0.348 0.000 1.067 77 N CA -2.168 50.794 53.050 -0.146 0.000 0.939 77 N CB 0.861 39.324 38.487 -0.040 0.000 1.201 77 N HN 0.132 nan 8.380 nan 0.000 0.511 78 P HA -0.170 nan 4.420 nan 0.000 0.217 78 P C 0.556 177.377 177.300 -0.798 0.000 1.151 78 P CA 1.445 63.796 63.100 -1.249 0.000 0.849 78 P CB 0.010 30.497 31.700 -2.023 0.000 0.787 79 Y N -0.521 119.528 120.300 -0.420 0.000 2.224 79 Y HA -0.110 4.440 4.550 -0.001 0.000 0.289 79 Y C 2.596 178.403 175.900 -0.156 0.000 1.146 79 Y CA 1.232 59.184 58.100 -0.248 0.000 1.182 79 Y CB -1.406 36.945 38.460 -0.181 0.000 0.983 79 Y HN -0.083 nan 8.280 nan 0.000 0.524 80 A N 0.217 123.026 122.820 -0.020 0.000 1.898 80 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 80 A C 2.193 179.754 177.584 -0.038 0.000 1.181 80 A CA 1.529 53.560 52.037 -0.009 0.000 0.620 80 A CB -0.468 18.528 19.000 -0.008 0.000 0.819 80 A HN 0.352 nan 8.150 nan 0.000 0.442 81 K N -0.869 119.473 120.400 -0.097 0.000 2.103 81 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 81 K C 1.905 178.455 176.600 -0.083 0.000 1.048 81 K CA 1.402 57.640 56.287 -0.081 0.000 0.930 81 K CB -0.358 32.079 32.500 -0.104 0.000 0.716 81 K HN 0.411 nan 8.250 nan 0.000 0.444 82 L N 1.576 122.717 121.223 -0.137 0.000 2.046 82 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 82 L C 2.372 179.240 176.870 -0.003 0.000 1.077 82 L CA 1.605 56.386 54.840 -0.097 0.000 0.747 82 L CB -0.501 41.467 42.059 -0.152 0.000 0.896 82 L HN 0.030 nan 8.230 nan 0.000 0.432 83 R N -0.266 120.249 120.500 0.025 0.000 2.083 83 R HA -0.195 4.145 4.340 -0.001 0.000 0.237 83 R C 2.095 178.429 176.300 0.056 0.000 1.137 83 R CA 2.018 58.160 56.100 0.071 0.000 0.951 83 R CB -0.332 30.009 30.300 0.068 0.000 0.851 83 R HN 0.569 nan 8.270 nan 0.000 0.434 84 E N 0.357 120.576 120.200 0.031 0.000 2.058 84 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 84 E C 2.151 178.772 176.600 0.035 0.000 0.997 84 E CA 1.732 58.150 56.400 0.030 0.000 0.801 84 E CB -0.246 29.467 29.700 0.020 0.000 0.746 84 E HN 0.442 nan 8.360 nan 0.000 0.450 85 I N 1.356 121.942 120.570 0.027 0.000 2.163 85 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 85 I C 2.462 178.613 176.117 0.056 0.000 1.085 85 I CA 1.146 62.466 61.300 0.032 0.000 1.347 85 I CB -0.349 37.660 38.000 0.015 0.000 1.044 85 I HN 0.129 nan 8.210 nan 0.000 0.408 86 L N 0.125 121.392 121.223 0.074 0.000 2.127 86 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 86 L C 2.433 179.367 176.870 0.106 0.000 1.089 86 L CA 1.449 56.356 54.840 0.111 0.000 0.757 86 L CB -0.645 41.515 42.059 0.169 0.000 0.899 86 L HN 0.326 nan 8.230 nan 0.000 0.434 87 E N 0.121 120.371 120.200 0.083 0.000 2.046 87 E HA -0.189 4.160 4.350 -0.001 0.000 0.190 87 E C 2.102 178.734 176.600 0.054 0.000 0.982 87 E CA 0.993 57.433 56.400 0.066 0.000 0.800 87 E CB 0.114 29.845 29.700 0.050 0.000 0.756 87 E HN 0.503 nan 8.360 nan 0.000 0.449 88 E N 0.449 120.676 120.200 0.046 0.000 2.110 88 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 88 E C 2.035 178.659 176.600 0.040 0.000 0.988 88 E CA 0.857 57.278 56.400 0.035 0.000 0.804 88 E CB -0.075 29.640 29.700 0.026 0.000 0.745 88 E HN 0.317 nan 8.360 nan 0.000 0.458 89 L N -0.296 120.960 121.223 0.055 0.000 2.492 89 L HA 0.138 4.477 4.340 -0.001 0.000 0.223 89 L C 1.368 178.283 176.870 0.075 0.000 1.132 89 L CA 0.404 55.284 54.840 0.066 0.000 0.850 89 L CB -0.375 41.736 42.059 0.086 0.000 0.966 89 L HN 0.267 nan 8.230 nan 0.000 0.454 90 G N 2.092 110.937 108.800 0.075 0.000 2.198 90 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.257 90 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.257 90 G C 0.447 175.410 174.900 0.105 0.000 1.042 90 G CA 0.471 45.617 45.100 0.078 0.000 0.791 90 G HN 0.607 nan 8.290 nan 0.000 0.502 91 I N -2.288 118.365 120.570 0.139 0.000 3.176 91 I HA 0.448 4.618 4.170 -0.001 0.000 0.339 91 I C 1.061 177.377 176.117 0.331 0.000 1.505 91 I CA 0.016 61.435 61.300 0.198 0.000 0.969 91 I CB 0.624 38.725 38.000 0.167 0.000 1.636 91 I HN 0.148 nan 8.210 nan 0.000 0.523 92 S N 0.822 116.685 115.700 0.270 0.000 2.763 92 S HA 0.283 4.753 4.470 -0.001 0.000 0.237 92 S C 0.207 174.877 174.600 0.116 0.000 0.966 92 S CA -0.300 58.080 58.200 0.300 0.000 1.017 92 S CB -0.351 62.931 63.200 0.136 0.000 0.780 92 S HN 0.720 nan 8.310 nan 0.000 0.476 93 K N -0.770 119.791 120.400 0.269 0.000 2.740 93 K HA 0.463 4.783 4.320 -0.001 0.000 0.279 93 K C -0.558 176.183 176.600 0.235 0.000 1.038 93 K CA 0.058 56.334 56.287 -0.018 0.000 0.887 93 K CB 0.575 33.015 32.500 -0.100 0.000 1.411 93 K HN 0.694 nan 8.250 nan 0.000 0.381 94 G N 2.007 110.935 108.800 0.214 0.000 2.353 94 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.615 94 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.615 94 G C -1.702 173.339 174.900 0.236 0.000 1.280 94 G CA -1.019 44.195 45.100 0.189 0.000 1.000 94 G HN 0.566 nan 8.290 nan 0.000 0.516 95 R N 0.005 120.612 120.500 0.179 0.000 2.296 95 R HA 0.436 4.776 4.340 -0.001 0.000 0.323 95 R C -0.132 176.379 176.300 0.352 0.000 1.067 95 R CA -0.205 56.037 56.100 0.237 0.000 0.946 95 R CB 0.463 30.854 30.300 0.153 0.000 0.991 95 R HN 0.340 nan 8.270 nan 0.000 0.448 96 I N 4.750 125.521 120.570 0.334 0.000 2.433 96 I HA 0.280 4.450 4.170 -0.001 0.000 0.292 96 I C 0.281 176.532 176.117 0.223 0.000 1.001 96 I CA -1.023 60.431 61.300 0.257 0.000 1.119 96 I CB 1.574 39.642 38.000 0.112 0.000 1.289 96 I HN 0.473 nan 8.210 nan 0.000 0.438 97 L N 5.729 126.970 121.223 0.030 0.000 2.349 97 L HA 0.413 4.753 4.340 -0.001 0.000 0.275 97 L C -0.277 176.576 176.870 -0.028 0.000 1.115 97 L CA -0.273 54.506 54.840 -0.100 0.000 0.820 97 L CB 0.900 42.824 42.059 -0.224 0.000 1.135 97 L HN 0.309 nan 8.230 nan 0.000 0.445 98 I N 2.467 122.999 120.570 -0.062 0.000 2.418 98 I HA 0.165 4.335 4.170 -0.001 0.000 0.287 98 I C 0.081 176.147 176.117 -0.084 0.000 1.008 98 I CA -0.760 60.472 61.300 -0.112 0.000 1.104 98 I CB 1.660 39.508 38.000 -0.254 0.000 1.264 98 I HN 0.554 nan 8.210 nan 0.000 0.438 99 E N 4.654 124.815 120.200 -0.064 0.000 2.652 99 E HA -0.129 4.220 4.350 -0.001 0.000 0.255 99 E C 0.403 176.960 176.600 -0.072 0.000 0.952 99 E CA 0.593 56.957 56.400 -0.060 0.000 0.947 99 E CB 0.530 30.205 29.700 -0.041 0.000 0.912 99 E HN 0.477 nan 8.360 nan 0.000 0.489 100 D N 2.421 122.781 120.400 -0.066 0.000 2.158 100 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 100 D C 1.293 177.547 176.300 -0.076 0.000 0.995 100 D CA 2.328 56.290 54.000 -0.062 0.000 0.846 100 D CB -0.111 40.661 40.800 -0.046 0.000 0.941 100 D HN 0.717 nan 8.370 nan 0.000 0.456 101 T N -2.297 112.207 114.554 -0.084 0.000 3.107 101 T HA 0.103 4.452 4.350 -0.001 0.000 0.249 101 T C 0.813 175.418 174.700 -0.158 0.000 1.096 101 T CA -0.359 61.677 62.100 -0.107 0.000 1.012 101 T CB -0.257 68.552 68.868 -0.098 0.000 0.977 101 T HN 0.052 nan 8.240 nan 0.000 0.527 102 M N 2.287 121.797 119.600 -0.151 0.000 2.252 102 M HA 0.171 4.650 4.480 -0.001 0.000 0.329 102 M C 0.088 176.217 176.300 -0.285 0.000 1.101 102 M CA -0.198 54.971 55.300 -0.218 0.000 1.117 102 M CB 0.546 33.098 32.600 -0.080 0.000 1.563 102 M HN 0.118 nan 8.290 nan 0.000 0.445 103 R N 2.768 122.952 120.500 -0.527 0.000 2.643 103 R HA 0.131 4.470 4.340 -0.001 0.000 0.270 103 R C 1.088 177.271 176.300 -0.195 0.000 1.061 103 R CA 0.293 56.128 56.100 -0.443 0.000 1.107 103 R CB 0.343 30.187 30.300 -0.760 0.000 0.999 103 R HN 0.910 nan 8.270 nan 0.000 0.460 104 A N 2.696 125.449 122.820 -0.112 0.000 1.933 104 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 104 A C 1.535 179.139 177.584 0.032 0.000 1.175 104 A CA 1.828 53.844 52.037 -0.034 0.000 0.628 104 A CB -0.410 18.572 19.000 -0.030 0.000 0.814 104 A HN 0.916 nan 8.150 nan 0.000 0.444 105 D N -1.266 119.165 120.400 0.053 0.000 2.178 105 D HA -0.212 4.428 4.640 -0.001 0.000 0.201 105 D C 1.504 177.982 176.300 0.297 0.000 0.980 105 D CA 0.992 55.077 54.000 0.141 0.000 0.842 105 D CB -0.654 40.242 40.800 0.160 0.000 0.948 105 D HN 0.571 nan 8.370 nan 0.000 0.472 106 W N 0.927 122.269 121.300 0.070 0.000 2.381 106 W HA 0.173 4.833 4.660 -0.000 0.000 0.301 106 W C 2.469 179.049 176.519 0.102 0.000 1.205 106 W CA -0.198 57.242 57.345 0.159 0.000 1.285 106 W CB -1.144 28.376 29.460 0.099 0.000 1.133 106 W HN 0.025 nan 8.180 nan 0.000 0.521 107 L N -0.130 121.233 121.223 0.234 0.000 2.046 107 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 107 L C 2.130 179.051 176.870 0.085 0.000 1.077 107 L CA 1.499 56.375 54.840 0.059 0.000 0.747 107 L CB -0.616 41.405 42.059 -0.064 0.000 0.896 107 L HN -0.080 nan 8.230 nan 0.000 0.432 108 I N -0.544 120.074 120.570 0.080 0.000 2.163 108 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 108 I C 2.549 178.668 176.117 0.003 0.000 1.085 108 I CA 1.439 62.772 61.300 0.055 0.000 1.347 108 I CB -0.839 37.177 38.000 0.027 0.000 1.044 108 I HN 0.320 nan 8.210 nan 0.000 0.408 109 G N 1.028 109.771 108.800 -0.096 0.000 2.418 109 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 109 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 109 G C 1.691 176.539 174.900 -0.087 0.000 1.158 109 G CA 0.497 45.356 45.100 -0.402 0.000 0.771 109 G HN 0.328 nan 8.290 nan 0.000 0.545 110 I N 0.178 120.842 120.570 0.156 0.000 2.454 110 I HA -0.128 4.041 4.170 -0.001 0.000 0.254 110 I C 2.767 179.107 176.117 0.372 0.000 1.156 110 I CA 0.776 62.236 61.300 0.266 0.000 1.433 110 I CB -0.124 37.988 38.000 0.187 0.000 1.082 110 I HN 0.181 nan 8.210 nan 0.000 0.432 111 M N 0.145 119.944 119.600 0.331 0.000 2.358 111 M HA -0.182 4.297 4.480 -0.001 0.000 0.264 111 M C 1.831 178.266 176.300 0.225 0.000 1.064 111 M CA 1.655 57.189 55.300 0.390 0.000 1.093 111 M CB -0.050 32.733 32.600 0.304 0.000 1.401 111 M HN 0.060 nan 8.290 nan 0.000 0.440 112 K N -0.179 120.305 120.400 0.140 0.000 2.400 112 K HA 0.092 4.411 4.320 -0.001 0.000 0.194 112 K C 1.142 177.788 176.600 0.076 0.000 1.033 112 K CA 0.465 56.789 56.287 0.062 0.000 1.021 112 K CB 0.167 32.665 32.500 -0.002 0.000 0.808 112 K HN 0.361 nan 8.250 nan 0.000 0.505 113 L N 0.203 121.531 121.223 0.175 0.000 2.612 113 L HA 0.184 4.524 4.340 -0.001 0.000 0.230 113 L C 0.771 177.711 176.870 0.118 0.000 1.140 113 L CA -0.373 54.578 54.840 0.186 0.000 0.896 113 L CB 0.048 42.274 42.059 0.278 0.000 1.065 113 L HN 0.163 nan 8.230 nan 0.000 0.447 114 G N 0.430 109.170 108.800 -0.101 0.000 2.321 114 G HA2 0.135 4.095 3.960 -0.001 0.000 0.298 114 G HA3 0.135 4.095 3.960 -0.001 0.000 0.298 114 G C -1.612 172.752 174.900 -0.893 0.000 1.385 114 G CA -0.972 43.779 45.100 -0.583 0.000 0.856 114 G HN 0.046 nan 8.290 nan 0.000 0.584 115 K N 0.573 120.452 120.400 -0.869 0.000 2.299 115 K HA 0.636 4.956 4.320 -0.001 0.000 0.268 115 K C -1.136 175.060 176.600 -0.672 0.000 1.075 115 K CA -0.393 55.537 56.287 -0.595 0.000 0.936 115 K CB 0.798 33.113 32.500 -0.308 0.000 1.228 115 K HN 0.275 nan 8.250 nan 0.000 0.454 116 F N 0.051 119.861 119.950 -0.232 0.000 2.618 116 F HA 0.437 4.964 4.527 0.000 0.000 0.332 116 F C 0.455 175.933 175.800 -0.536 0.000 1.061 116 F CA -1.206 56.583 58.000 -0.351 0.000 0.974 116 F CB 1.989 40.740 39.000 -0.414 0.000 1.310 116 F HN 0.153 nan 8.300 nan 0.000 0.491 117 T N 1.546 115.995 114.554 -0.174 0.000 2.807 117 T HA 0.553 4.902 4.350 -0.001 0.000 0.279 117 T C -1.032 173.628 174.700 -0.066 0.000 0.993 117 T CA -0.453 61.559 62.100 -0.148 0.000 0.970 117 T CB 0.422 69.294 68.868 0.007 0.000 0.950 117 T HN 0.284 nan 8.240 nan 0.000 0.441 118 F N 1.877 121.920 119.950 0.155 0.000 2.507 118 F HA 0.629 5.156 4.527 0.000 0.000 0.327 118 F C 0.748 176.616 175.800 0.115 0.000 1.068 118 F CA -1.092 56.981 58.000 0.121 0.000 0.965 118 F CB 1.643 40.696 39.000 0.088 0.000 1.192 118 F HN 0.163 nan 8.300 nan 0.000 0.476 119 Q N 1.554 121.536 119.800 0.303 0.000 2.391 119 Q HA 0.309 4.648 4.340 -0.001 0.000 0.279 119 Q C -2.839 173.185 176.000 0.040 0.000 1.028 119 Q CA -2.139 53.761 55.803 0.161 0.000 0.836 119 Q CB 3.022 31.872 28.738 0.187 0.000 1.414 119 Q HN 0.215 nan 8.270 nan 0.000 0.397 120 P HA 0.003 nan 4.420 nan 0.000 0.271 120 P C 0.455 177.722 177.300 -0.054 0.000 1.216 120 P CA -0.236 62.850 63.100 -0.023 0.000 0.771 120 P CB 0.597 32.293 31.700 -0.008 0.000 0.864 121 L N 4.144 125.333 121.223 -0.056 0.000 2.079 121 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 121 L C 2.078 178.935 176.870 -0.022 0.000 1.081 121 L CA 2.476 57.290 54.840 -0.044 0.000 0.752 121 L CB -1.535 40.499 42.059 -0.043 0.000 0.896 121 L HN 0.418 nan 8.230 nan 0.000 0.433 122 S N -1.077 114.608 115.700 -0.024 0.000 2.402 122 S HA -0.250 4.219 4.470 -0.001 0.000 0.233 122 S C 2.134 176.741 174.600 0.013 0.000 1.030 122 S CA 1.397 59.592 58.200 -0.009 0.000 1.003 122 S CB -1.440 61.759 63.200 -0.002 0.000 0.813 122 S HN 0.726 nan 8.310 nan 0.000 0.477 123 S N 1.255 116.961 115.700 0.010 0.000 2.440 123 S HA -0.014 4.456 4.470 -0.001 0.000 0.238 123 S C 1.648 176.274 174.600 0.043 0.000 1.010 123 S CA 1.137 59.355 58.200 0.031 0.000 0.972 123 S CB -0.500 62.721 63.200 0.035 0.000 0.774 123 S HN 0.669 nan 8.310 nan 0.000 0.501 124 L N -1.382 119.860 121.223 0.033 0.000 2.600 124 L HA 0.449 4.789 4.340 -0.001 0.000 0.213 124 L C 1.992 178.940 176.870 0.131 0.000 1.045 124 L CA 0.223 55.107 54.840 0.074 0.000 0.863 124 L CB -0.158 41.913 42.059 0.021 0.000 1.189 124 L HN 0.263 nan 8.230 nan 0.000 0.484 125 I N 1.288 121.942 120.570 0.141 0.000 2.394 125 I HA -0.271 3.898 4.170 -0.001 0.000 0.251 125 I C 2.453 178.580 176.117 0.017 0.000 1.136 125 I CA 1.750 63.120 61.300 0.115 0.000 1.425 125 I CB -0.342 37.652 38.000 -0.010 0.000 1.079 125 I HN 0.335 nan 8.210 nan 0.000 0.425 126 K N 0.141 120.543 120.400 0.003 0.000 2.218 126 K HA -0.239 4.081 4.320 -0.001 0.000 0.205 126 K C 1.668 178.273 176.600 0.008 0.000 1.046 126 K CA 1.929 58.206 56.287 -0.017 0.000 0.933 126 K CB -0.670 31.837 32.500 0.011 0.000 0.728 126 K HN 0.455 nan 8.250 nan 0.000 0.454 127 E N 0.851 121.081 120.200 0.049 0.000 2.153 127 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 127 E C 2.030 178.678 176.600 0.081 0.000 0.988 127 E CA 1.157 57.597 56.400 0.066 0.000 0.811 127 E CB -0.064 29.687 29.700 0.086 0.000 0.746 127 E HN 0.397 nan 8.360 nan 0.000 0.466 128 L N -0.223 121.059 121.223 0.098 0.000 2.130 128 L HA 0.014 4.354 4.340 -0.001 0.000 0.200 128 L C 2.414 179.333 176.870 0.080 0.000 1.075 128 L CA 0.527 55.460 54.840 0.155 0.000 0.768 128 L CB -0.244 41.995 42.059 0.299 0.000 0.933 128 L HN -0.077 nan 8.230 nan 0.000 0.451 129 R N -0.273 120.136 120.500 -0.152 0.000 2.241 129 R HA -0.090 4.249 4.340 -0.001 0.000 0.224 129 R C 2.206 178.466 176.300 -0.067 0.000 1.101 129 R CA 1.012 56.936 56.100 -0.293 0.000 0.995 129 R CB -0.166 29.812 30.300 -0.537 0.000 0.870 129 R HN 0.360 nan 8.270 nan 0.000 0.463 130 M N 0.185 119.776 119.600 -0.016 0.000 2.229 130 M HA -0.057 4.423 4.480 -0.001 0.000 0.264 130 M C -0.021 176.317 176.300 0.063 0.000 1.063 130 M CA 1.011 56.324 55.300 0.022 0.000 1.114 130 M CB 0.452 33.064 32.600 0.020 0.000 1.387 130 M HN -0.064 nan 8.290 nan 0.000 0.420 131 I N 1.656 122.272 120.570 0.077 0.000 2.307 131 I HA 0.207 4.377 4.170 -0.001 0.000 0.287 131 I C -0.333 175.851 176.117 0.111 0.000 1.054 131 I CA -0.513 60.841 61.300 0.090 0.000 1.218 131 I CB 0.335 38.386 38.000 0.086 0.000 1.398 131 I HN -0.130 nan 8.210 nan 0.000 0.475 132 K N 4.340 124.802 120.400 0.104 0.000 2.326 132 K HA 0.160 4.480 4.320 -0.001 0.000 0.275 132 K C 0.129 176.772 176.600 0.071 0.000 1.018 132 K CA -0.278 56.074 56.287 0.107 0.000 0.962 132 K CB 0.581 33.131 32.500 0.083 0.000 0.953 132 K HN 0.562 nan 8.250 nan 0.000 0.475 133 D N 1.071 121.510 120.400 0.065 0.000 2.451 133 D HA 0.115 4.755 4.640 -0.001 0.000 0.259 133 D C 0.397 176.697 176.300 0.000 0.000 1.201 133 D CA -0.449 53.572 54.000 0.034 0.000 1.028 133 D CB 0.557 41.376 40.800 0.032 0.000 1.095 133 D HN 0.176 nan 8.370 nan 0.000 0.539 134 K N -0.615 119.783 120.400 -0.003 0.000 2.074 134 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 134 K C 1.827 178.407 176.600 -0.033 0.000 1.048 134 K CA 1.538 57.817 56.287 -0.014 0.000 0.926 134 K CB -0.068 32.428 32.500 -0.007 0.000 0.713 134 K HN 0.370 nan 8.250 nan 0.000 0.444 135 E N 0.711 120.886 120.200 -0.041 0.000 2.106 135 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 135 E C 1.916 178.426 176.600 -0.151 0.000 0.984 135 E CA 1.058 57.423 56.400 -0.059 0.000 0.806 135 E CB -0.080 29.595 29.700 -0.040 0.000 0.750 135 E HN 0.450 nan 8.360 nan 0.000 0.458 136 E N 0.513 120.584 120.200 -0.215 0.000 2.077 136 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 136 E C 2.229 178.637 176.600 -0.321 0.000 0.989 136 E CA 1.094 57.195 56.400 -0.499 0.000 0.800 136 E CB 0.006 29.529 29.700 -0.295 0.000 0.746 136 E HN 0.030 nan 8.360 nan 0.000 0.452 137 V N 1.673 121.510 119.914 -0.129 0.000 2.343 137 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 137 V C 2.150 178.218 176.094 -0.043 0.000 1.051 137 V CA 1.750 64.014 62.300 -0.060 0.000 1.036 137 V CB -0.418 31.389 31.823 -0.027 0.000 0.654 137 V HN 0.188 nan 8.190 nan 0.000 0.451 138 K N -0.668 119.708 120.400 -0.041 0.000 2.032 138 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 138 K C 2.248 178.879 176.600 0.052 0.000 1.048 138 K CA 1.550 57.835 56.287 -0.003 0.000 0.927 138 K CB -0.267 32.236 32.500 0.005 0.000 0.712 138 K HN 0.286 nan 8.250 nan 0.000 0.441 139 M N 0.214 119.845 119.600 0.051 0.000 2.108 139 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 139 M C 2.180 178.627 176.300 0.244 0.000 1.066 139 M CA 1.760 57.205 55.300 0.242 0.000 1.107 139 M CB -0.819 31.809 32.600 0.047 0.000 1.356 139 M HN 0.234 nan 8.290 nan 0.000 0.406 140 M N -0.657 119.004 119.600 0.102 0.000 2.229 140 M HA -0.164 4.315 4.480 -0.001 0.000 0.264 140 M C 1.928 178.277 176.300 0.083 0.000 1.063 140 M CA 1.280 56.665 55.300 0.141 0.000 1.114 140 M CB -0.452 32.214 32.600 0.111 0.000 1.387 140 M HN 0.295 nan 8.290 nan 0.000 0.420 141 E N -0.406 119.822 120.200 0.047 0.000 2.058 141 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 141 E C 1.908 178.523 176.600 0.024 0.000 0.997 141 E CA 1.248 57.657 56.400 0.015 0.000 0.801 141 E CB -0.235 29.460 29.700 -0.009 0.000 0.746 141 E HN 0.622 nan 8.360 nan 0.000 0.450 142 H N -0.578 118.405 119.070 -0.144 0.000 2.389 142 H HA -0.019 4.537 4.556 -0.001 0.000 0.299 142 H C 2.041 177.213 175.328 -0.260 0.000 1.081 142 H CA 0.734 56.579 56.048 -0.338 0.000 1.345 142 H CB 0.212 29.508 29.762 -0.777 0.000 1.393 142 H HN 0.181 nan 8.280 nan 0.000 0.520 143 A N -0.006 122.788 122.820 -0.044 0.000 1.933 143 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 143 A C 2.530 180.104 177.584 -0.017 0.000 1.175 143 A CA 1.689 53.728 52.037 0.003 0.000 0.628 143 A CB -0.501 18.592 19.000 0.154 0.000 0.814 143 A HN 0.395 nan 8.150 nan 0.000 0.444 144 S N -1.106 114.591 115.700 -0.004 0.000 2.387 144 S HA -0.083 4.387 4.470 -0.001 0.000 0.226 144 S C 2.035 176.620 174.600 -0.026 0.000 1.026 144 S CA 1.048 59.236 58.200 -0.019 0.000 0.972 144 S CB -0.257 62.927 63.200 -0.027 0.000 0.814 144 S HN 0.643 nan 8.310 nan 0.000 0.477 145 R N 0.933 121.419 120.500 -0.024 0.000 2.081 145 R HA 0.010 4.349 4.340 -0.001 0.000 0.235 145 R C 2.024 178.309 176.300 -0.026 0.000 1.131 145 R CA 1.301 57.395 56.100 -0.010 0.000 0.960 145 R CB -0.317 30.011 30.300 0.048 0.000 0.856 145 R HN 0.376 nan 8.270 nan 0.000 0.436 146 I N 0.306 120.823 120.570 -0.088 0.000 2.394 146 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 146 I C 2.427 178.557 176.117 0.023 0.000 1.136 146 I CA 1.009 62.257 61.300 -0.086 0.000 1.425 146 I CB -0.270 37.623 38.000 -0.178 0.000 1.079 146 I HN 0.274 nan 8.210 nan 0.000 0.425 147 A N 0.439 123.292 122.820 0.056 0.000 1.930 147 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 147 A C 1.935 179.632 177.584 0.187 0.000 1.175 147 A CA 1.815 53.956 52.037 0.172 0.000 0.627 147 A CB -0.462 18.553 19.000 0.026 0.000 0.815 147 A HN 0.291 nan 8.150 nan 0.000 0.443 148 D N -0.426 120.024 120.400 0.082 0.000 2.097 148 D HA -0.138 4.502 4.640 -0.001 0.000 0.195 148 D C 1.929 178.306 176.300 0.128 0.000 0.989 148 D CA 1.634 55.693 54.000 0.097 0.000 0.827 148 D CB -0.206 40.614 40.800 0.034 0.000 0.966 148 D HN 0.512 nan 8.370 nan 0.000 0.456 149 K N 0.532 120.969 120.400 0.061 0.000 2.032 149 K HA -0.105 4.215 4.320 -0.001 0.000 0.209 149 K C 1.968 178.566 176.600 -0.005 0.000 1.048 149 K CA 0.849 57.145 56.287 0.016 0.000 0.927 149 K CB -0.241 32.252 32.500 -0.011 0.000 0.712 149 K HN -0.091 nan 8.250 nan 0.000 0.441 150 V N 0.947 120.875 119.914 0.023 0.000 2.332 150 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 150 V C 2.060 178.096 176.094 -0.096 0.000 1.055 150 V CA 1.953 64.205 62.300 -0.080 0.000 1.038 150 V CB -0.662 31.083 31.823 -0.130 0.000 0.651 150 V HN 0.354 nan 8.190 nan 0.000 0.450 151 F N 1.336 121.267 119.950 -0.033 0.000 2.095 151 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 151 F C 2.359 178.066 175.800 -0.155 0.000 1.104 151 F CA 2.172 60.154 58.000 -0.029 0.000 1.232 151 F CB -0.465 38.582 39.000 0.078 0.000 0.987 151 F HN 0.221 nan 8.300 nan 0.000 0.475 152 E N -0.365 119.722 120.200 -0.188 0.000 2.130 152 E HA -0.297 4.052 4.350 -0.001 0.000 0.196 152 E C 2.075 178.441 176.600 -0.389 0.000 0.998 152 E CA 1.601 57.822 56.400 -0.298 0.000 0.806 152 E CB -0.215 29.406 29.700 -0.132 0.000 0.738 152 E HN 0.461 nan 8.360 nan 0.000 0.459 153 E N 0.788 120.748 120.200 -0.400 0.000 2.072 153 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 153 E C 1.819 177.768 176.600 -1.086 0.000 0.985 153 E CA 0.872 56.948 56.400 -0.539 0.000 0.801 153 E CB -0.140 29.319 29.700 -0.400 0.000 0.750 153 E HN 0.229 nan 8.360 nan 0.000 0.452 154 I N 0.457 120.332 120.570 -1.159 0.000 2.264 154 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 154 I C 1.995 177.628 176.117 -0.808 0.000 1.111 154 I CA 0.959 61.460 61.300 -1.332 0.000 1.382 154 I CB -0.193 37.402 38.000 -0.674 0.000 1.060 154 I HN 0.198 nan 8.210 nan 0.000 0.418 155 L N 0.162 120.988 121.223 -0.662 0.000 2.456 155 L HA -0.121 4.219 4.340 -0.001 0.000 0.224 155 L C 2.338 179.034 176.870 -0.291 0.000 1.148 155 L CA 1.359 55.932 54.840 -0.444 0.000 0.825 155 L CB -0.812 40.950 42.059 -0.495 0.000 0.937 155 L HN 0.437 nan 8.230 nan 0.000 0.450 156 T N -4.797 109.555 114.554 -0.337 0.000 3.107 156 T HA -0.001 4.349 4.350 -0.001 0.000 0.249 156 T C 0.341 175.094 174.700 0.089 0.000 1.096 156 T CA -0.514 61.512 62.100 -0.124 0.000 1.012 156 T CB -0.068 68.745 68.868 -0.092 0.000 0.977 156 T HN 0.013 nan 8.240 nan 0.000 0.527 157 W N 2.066 123.321 121.300 -0.076 0.000 2.332 157 W HA 0.584 5.244 4.660 -0.001 0.000 0.351 157 W C -0.080 176.410 176.519 -0.048 0.000 1.195 157 W CA -1.643 55.667 57.345 -0.057 0.000 1.334 157 W CB 0.274 29.700 29.460 -0.057 0.000 1.206 157 W HN 0.044 nan 8.180 nan 0.000 0.637 158 D N 1.634 122.156 120.400 0.203 0.000 2.456 158 D HA 0.151 4.791 4.640 -0.001 0.000 0.219 158 D C 0.720 177.073 176.300 0.090 0.000 1.126 158 D CA -0.202 53.856 54.000 0.097 0.000 0.890 158 D CB 0.781 41.608 40.800 0.045 0.000 1.025 158 D HN -0.073 nan 8.370 nan 0.000 0.511 159 L N 3.919 125.201 121.223 0.099 0.000 2.109 159 L HA 0.075 4.414 4.340 -0.001 0.000 0.207 159 L C 1.037 177.938 176.870 0.051 0.000 1.086 159 L CA 0.427 55.321 54.840 0.090 0.000 0.760 159 L CB -0.826 41.292 42.059 0.098 0.000 0.910 159 L HN 0.535 nan 8.230 nan 0.000 0.437 160 I N 1.152 121.744 120.570 0.038 0.000 2.996 160 I HA 0.000 4.170 4.170 -0.001 0.000 0.310 160 I C 1.659 177.786 176.117 0.017 0.000 1.225 160 I CA 1.427 62.742 61.300 0.025 0.000 1.442 160 I CB -1.031 36.979 38.000 0.017 0.000 1.334 160 I HN 0.558 nan 8.210 nan 0.000 0.550 161 G N 5.421 114.230 108.800 0.016 0.000 2.268 161 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.240 161 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.240 161 G C 0.462 175.367 174.900 0.008 0.000 1.010 161 G CA 0.142 45.247 45.100 0.009 0.000 0.618 161 G HN 0.521 nan 8.290 nan 0.000 0.516 162 M N 1.211 120.819 119.600 0.014 0.000 2.238 162 M HA 0.475 4.955 4.480 -0.001 0.000 0.347 162 M C 0.387 176.703 176.300 0.027 0.000 1.173 162 M CA 0.340 55.647 55.300 0.012 0.000 1.147 162 M CB 0.472 33.085 32.600 0.021 0.000 1.547 162 M HN 0.177 nan 8.290 nan 0.000 0.455 163 K N 2.438 122.852 120.400 0.023 0.000 2.130 163 K HA 0.185 4.505 4.320 -0.001 0.000 0.268 163 K C 0.564 177.195 176.600 0.052 0.000 0.983 163 K CA -0.549 55.760 56.287 0.037 0.000 0.893 163 K CB 1.157 33.673 32.500 0.028 0.000 1.066 163 K HN 0.629 nan 8.250 nan 0.000 0.450 164 E N 1.528 121.774 120.200 0.077 0.000 2.113 164 E HA -0.358 3.992 4.350 -0.001 0.000 0.210 164 E C 1.871 178.518 176.600 0.079 0.000 1.040 164 E CA 1.695 58.156 56.400 0.101 0.000 0.847 164 E CB -0.044 29.748 29.700 0.153 0.000 0.755 164 E HN 0.435 nan 8.360 nan 0.000 0.459 165 R N 1.001 121.536 120.500 0.059 0.000 2.105 165 R HA -0.213 4.126 4.340 -0.001 0.000 0.239 165 R C 1.979 178.294 176.300 0.026 0.000 1.135 165 R CA 1.806 57.928 56.100 0.037 0.000 0.967 165 R CB -0.010 30.304 30.300 0.023 0.000 0.861 165 R HN 0.266 nan 8.270 nan 0.000 0.442 166 E N 0.218 120.429 120.200 0.019 0.000 2.047 166 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 166 E C 1.982 178.580 176.600 -0.003 0.000 0.987 166 E CA 1.108 57.505 56.400 -0.006 0.000 0.799 166 E CB -0.162 29.527 29.700 -0.018 0.000 0.752 166 E HN 0.198 nan 8.360 nan 0.000 0.449 167 L N 1.201 122.445 121.223 0.035 0.000 2.046 167 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 167 L C 2.222 179.149 176.870 0.095 0.000 1.077 167 L CA 1.963 56.851 54.840 0.080 0.000 0.747 167 L CB -0.660 41.473 42.059 0.123 0.000 0.896 167 L HN 0.040 nan 8.230 nan 0.000 0.432 168 A N -0.633 122.233 122.820 0.078 0.000 1.902 168 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 168 A C 2.238 179.844 177.584 0.036 0.000 1.181 168 A CA 1.937 54.016 52.037 0.069 0.000 0.623 168 A CB -1.021 18.021 19.000 0.070 0.000 0.818 168 A HN 0.502 nan 8.150 nan 0.000 0.443 169 L N -0.284 120.949 121.223 0.016 0.000 2.093 169 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 169 L C 2.127 178.987 176.870 -0.017 0.000 1.085 169 L CA 2.096 56.932 54.840 -0.006 0.000 0.755 169 L CB -0.472 41.576 42.059 -0.019 0.000 0.904 169 L HN 0.321 nan 8.230 nan 0.000 0.435 170 K N -0.335 120.049 120.400 -0.027 0.000 2.025 170 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 170 K C 2.133 178.799 176.600 0.109 0.000 1.049 170 K CA 1.859 58.110 56.287 -0.059 0.000 0.933 170 K CB -0.322 32.006 32.500 -0.286 0.000 0.714 170 K HN 0.352 nan 8.250 nan 0.000 0.438 171 I N 1.429 122.088 120.570 0.148 0.000 2.163 171 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 171 I C 2.743 178.834 176.117 -0.043 0.000 1.085 171 I CA 1.420 62.739 61.300 0.033 0.000 1.347 171 I CB -0.311 37.634 38.000 -0.092 0.000 1.044 171 I HN 0.330 nan 8.210 nan 0.000 0.408 172 E N 1.006 121.190 120.200 -0.027 0.000 2.058 172 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 172 E C 2.268 178.854 176.600 -0.022 0.000 0.997 172 E CA 1.364 57.741 56.400 -0.037 0.000 0.801 172 E CB 0.061 29.747 29.700 -0.025 0.000 0.746 172 E HN 0.235 nan 8.360 nan 0.000 0.450 173 L N 0.853 122.072 121.223 -0.007 0.000 2.083 173 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 173 L C 2.500 179.378 176.870 0.014 0.000 1.083 173 L CA 1.104 55.943 54.840 -0.003 0.000 0.752 173 L CB -1.258 40.792 42.059 -0.015 0.000 0.899 173 L HN 0.319 nan 8.230 nan 0.000 0.433 174 L N -0.451 120.797 121.223 0.041 0.000 2.017 174 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 174 L C 2.395 179.269 176.870 0.006 0.000 1.073 174 L CA 1.653 56.525 54.840 0.053 0.000 0.745 174 L CB -0.499 41.625 42.059 0.110 0.000 0.894 174 L HN 0.158 nan 8.230 nan 0.000 0.432 175 I N -0.722 119.832 120.570 -0.026 0.000 2.208 175 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 175 I C 2.562 178.677 176.117 -0.003 0.000 1.097 175 I CA 1.314 62.599 61.300 -0.025 0.000 1.363 175 I CB -0.301 37.671 38.000 -0.046 0.000 1.051 175 I HN 0.249 nan 8.210 nan 0.000 0.413 176 R N 0.230 120.726 120.500 -0.006 0.000 2.148 176 R HA -0.151 4.189 4.340 -0.001 0.000 0.227 176 R C 2.111 178.419 176.300 0.014 0.000 1.103 176 R CA 1.024 57.124 56.100 0.000 0.000 0.983 176 R CB -0.141 30.155 30.300 -0.007 0.000 0.874 176 R HN 0.437 nan 8.270 nan 0.000 0.451 177 E N 0.075 120.285 120.200 0.017 0.000 2.028 177 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 177 E C 1.339 177.962 176.600 0.038 0.000 0.984 177 E CA 0.806 57.221 56.400 0.026 0.000 0.800 177 E CB 0.194 29.911 29.700 0.028 0.000 0.758 177 E HN 0.054 nan 8.360 nan 0.000 0.448 178 L N 0.297 121.539 121.223 0.031 0.000 2.395 178 L HA 0.014 4.354 4.340 -0.001 0.000 0.218 178 L C 1.253 178.160 176.870 0.061 0.000 1.130 178 L CA 0.623 55.480 54.840 0.029 0.000 0.826 178 L CB -0.339 41.717 42.059 -0.005 0.000 0.941 178 L HN 0.041 nan 8.230 nan 0.000 0.451 179 S N -3.396 112.355 115.700 0.085 0.000 2.911 179 S HA 0.353 4.823 4.470 -0.001 0.000 0.319 179 S C 0.378 175.050 174.600 0.120 0.000 1.154 179 S CA -0.607 57.695 58.200 0.170 0.000 0.857 179 S CB 0.795 64.074 63.200 0.130 0.000 1.279 179 S HN -0.050 nan 8.310 nan 0.000 0.593 180 D N 0.667 121.126 120.400 0.098 0.000 2.347 180 D HA 0.421 5.061 4.640 -0.001 0.000 0.215 180 D C 0.888 177.177 176.300 -0.019 0.000 0.976 180 D CA 1.681 55.674 54.000 -0.012 0.000 0.884 180 D CB 0.032 40.776 40.800 -0.093 0.000 0.915 180 D HN 0.950 nan 8.370 nan 0.000 0.526 181 G N -0.026 108.776 108.800 0.002 0.000 2.361 181 G HA2 0.125 4.085 3.960 -0.001 0.000 0.305 181 G HA3 0.125 4.085 3.960 -0.001 0.000 0.305 181 G C -0.813 174.071 174.900 -0.027 0.000 1.367 181 G CA -0.697 44.392 45.100 -0.018 0.000 0.951 181 G HN 0.134 nan 8.290 nan 0.000 0.615 182 I N -0.896 119.644 120.570 -0.051 0.000 2.634 182 I HA 0.552 4.722 4.170 -0.001 0.000 0.284 182 I C 1.371 177.427 176.117 -0.102 0.000 1.124 182 I CA -0.036 61.202 61.300 -0.103 0.000 1.417 182 I CB 1.350 39.273 38.000 -0.128 0.000 1.396 182 I HN 0.824 nan 8.210 nan 0.000 0.571 183 A N 5.799 128.525 122.820 -0.155 0.000 2.119 183 A HA 0.263 4.583 4.320 -0.001 0.000 0.216 183 A C 0.501 178.165 177.584 0.134 0.000 1.152 183 A CA 0.789 52.821 52.037 -0.009 0.000 0.708 183 A CB -0.513 18.540 19.000 0.088 0.000 0.805 183 A HN 0.906 nan 8.150 nan 0.000 0.460 184 F N -4.395 115.548 119.950 -0.012 0.000 2.878 184 F HA 0.451 4.977 4.527 -0.001 0.000 0.322 184 F C -1.029 174.779 175.800 0.014 0.000 1.154 184 F CA -1.535 56.454 58.000 -0.019 0.000 0.896 184 F CB 0.277 39.245 39.000 -0.054 0.000 1.313 184 F HN -0.115 nan 8.300 nan 0.000 0.451 185 E N 2.899 123.228 120.200 0.216 0.000 2.493 185 E HA 0.197 4.546 4.350 -0.001 0.000 0.255 185 E C -2.313 174.373 176.600 0.143 0.000 0.999 185 E CA -1.262 55.208 56.400 0.117 0.000 0.934 185 E CB 0.166 29.940 29.700 0.123 0.000 0.940 185 E HN 0.257 nan 8.360 nan 0.000 0.473 186 P HA -0.023 nan 4.420 nan 0.000 0.269 186 P C -0.561 176.846 177.300 0.178 0.000 1.211 186 P CA 0.542 63.686 63.100 0.073 0.000 0.781 186 P CB 0.545 32.267 31.700 0.035 0.000 0.877 187 I N 1.400 122.115 120.570 0.242 0.000 2.447 187 I HA 0.273 4.443 4.170 -0.001 0.000 0.287 187 I C -0.807 175.439 176.117 0.216 0.000 1.023 187 I CA -0.857 60.572 61.300 0.215 0.000 1.083 187 I CB 1.998 40.131 38.000 0.222 0.000 1.245 187 I HN -0.067 nan 8.210 nan 0.000 0.434 188 V N 5.556 125.591 119.914 0.200 0.000 2.407 188 V HA 0.695 4.815 4.120 -0.001 0.000 0.291 188 V C -0.061 176.187 176.094 0.257 0.000 1.018 188 V CA -0.478 61.944 62.300 0.203 0.000 0.842 188 V CB 1.596 33.520 31.823 0.168 0.000 0.996 188 V HN 0.800 nan 8.190 nan 0.000 0.426 189 A N 3.906 126.858 122.820 0.221 0.000 2.340 189 A HA 0.838 5.157 4.320 -0.001 0.000 0.297 189 A C -0.028 177.591 177.584 0.058 0.000 1.195 189 A CA -0.419 51.716 52.037 0.163 0.000 0.769 189 A CB 1.323 20.409 19.000 0.144 0.000 1.163 189 A HN 0.936 nan 8.150 nan 0.000 0.472 190 S N 1.909 117.618 115.700 0.014 0.000 2.578 190 S HA 0.874 5.344 4.470 -0.001 0.000 0.301 190 S C 0.784 175.373 174.600 -0.019 0.000 1.091 190 S CA 0.042 58.253 58.200 0.018 0.000 1.032 190 S CB 1.242 64.470 63.200 0.045 0.000 1.064 190 S HN 2.566 nan 8.310 nan 0.000 0.508 191 G N 2.517 111.316 108.800 -0.002 0.000 2.594 191 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.297 191 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.297 191 G C 0.787 175.673 174.900 -0.024 0.000 1.273 191 G CA 0.540 45.635 45.100 -0.009 0.000 0.974 191 G HN 1.099 nan 8.290 nan 0.000 0.552 192 E N 1.106 121.292 120.200 -0.023 0.000 2.267 192 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 192 E C 1.891 178.459 176.600 -0.053 0.000 0.998 192 E CA 1.711 58.097 56.400 -0.023 0.000 0.830 192 E CB -0.751 28.944 29.700 -0.009 0.000 0.751 192 E HN 0.741 nan 8.360 nan 0.000 0.491 193 N N 1.089 119.712 118.700 -0.127 0.000 2.381 193 N HA -0.025 4.715 4.740 -0.001 0.000 0.182 193 N C 1.658 177.022 175.510 -0.243 0.000 1.025 193 N CA 0.752 53.608 53.050 -0.324 0.000 0.888 193 N CB -0.083 38.015 38.487 -0.649 0.000 0.965 193 N HN 0.284 nan 8.380 nan 0.000 0.438 194 A N 0.757 123.528 122.820 -0.082 0.000 2.216 194 A HA 0.137 4.456 4.320 -0.001 0.000 0.214 194 A C 2.136 179.813 177.584 0.156 0.000 1.160 194 A CA 0.948 53.008 52.037 0.037 0.000 0.725 194 A CB -0.303 18.719 19.000 0.038 0.000 0.784 194 A HN 0.330 nan 8.150 nan 0.000 0.472 195 A N -0.231 122.658 122.820 0.115 0.000 2.119 195 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 195 A C 1.026 178.753 177.584 0.238 0.000 1.152 195 A CA 0.637 52.801 52.037 0.212 0.000 0.708 195 A CB -0.459 18.609 19.000 0.113 0.000 0.805 195 A HN 0.636 nan 8.150 nan 0.000 0.460 196 N N 0.577 119.363 118.700 0.143 0.000 2.527 196 N HA 0.201 4.940 4.740 -0.001 0.000 0.236 196 N C -1.788 173.759 175.510 0.063 0.000 0.999 196 N CA -1.871 51.240 53.050 0.102 0.000 0.935 196 N CB 1.358 39.933 38.487 0.147 0.000 1.132 196 N HN -0.006 nan 8.380 nan 0.000 0.511 197 P HA -0.161 nan 4.420 nan 0.000 0.218 197 P C -0.096 177.066 177.300 -0.231 0.000 1.146 197 P CA 1.510 64.433 63.100 -0.296 0.000 0.813 197 P CB 0.089 31.429 31.700 -0.599 0.000 0.778 198 H N -2.781 116.273 119.070 -0.027 0.000 2.488 198 H HA 0.176 4.732 4.556 -0.001 0.000 0.294 198 H C 0.372 175.740 175.328 0.067 0.000 1.088 198 H CA -0.562 55.489 56.048 0.005 0.000 1.086 198 H CB -1.214 28.529 29.762 -0.031 0.000 1.569 198 H HN 0.220 nan 8.280 nan 0.000 0.548 199 H N 1.294 120.409 119.070 0.074 0.000 2.972 199 H HA 0.002 4.557 4.556 -0.000 0.000 0.343 199 H C 0.224 175.599 175.328 0.078 0.000 1.054 199 H CA 0.307 56.401 56.048 0.078 0.000 1.412 199 H CB 0.591 30.400 29.762 0.079 0.000 1.385 199 H HN 0.437 nan 8.280 nan 0.000 0.600 200 E N 5.949 125.806 120.200 -0.571 0.000 2.113 200 E HA 0.278 4.628 4.350 -0.001 0.000 0.273 200 E C -2.537 173.701 176.600 -0.604 0.000 0.924 200 E CA -2.409 53.761 56.400 -0.382 0.000 0.764 200 E CB 0.789 30.377 29.700 -0.186 0.000 1.104 200 E HN 0.527 nan 8.360 nan 0.000 0.406 201 P HA -0.042 nan 4.420 nan 0.000 0.263 201 P C -0.345 176.918 177.300 -0.061 0.000 1.168 201 P CA 0.424 63.480 63.100 -0.073 0.000 0.759 201 P CB 0.830 32.547 31.700 0.029 0.000 0.782 202 G N 1.946 110.774 108.800 0.047 0.000 3.195 202 G HA2 0.222 4.182 3.960 -0.001 0.000 0.217 202 G HA3 0.222 4.182 3.960 -0.001 0.000 0.217 202 G C 0.078 175.019 174.900 0.068 0.000 1.166 202 G CA -0.320 44.810 45.100 0.050 0.000 0.812 202 G HN 0.277 nan 8.290 nan 0.000 0.617 203 E N 0.011 120.249 120.200 0.063 0.000 2.442 203 E HA 0.050 4.399 4.350 -0.001 0.000 0.195 203 E C 1.278 177.911 176.600 0.056 0.000 1.030 203 E CA -0.286 56.144 56.400 0.050 0.000 0.869 203 E CB 0.105 29.827 29.700 0.037 0.000 0.857 203 E HN 0.376 nan 8.360 nan 0.000 0.505 204 R N 2.247 122.793 120.500 0.076 0.000 2.566 204 R HA -0.062 4.278 4.340 -0.001 0.000 0.273 204 R C 0.396 176.729 176.300 0.054 0.000 0.981 204 R CA 0.383 56.522 56.100 0.065 0.000 1.091 204 R CB 0.440 30.785 30.300 0.075 0.000 0.924 204 R HN -0.195 nan 8.270 nan 0.000 0.411 205 K N 5.472 125.896 120.400 0.040 0.000 2.201 205 K HA 0.152 4.472 4.320 -0.001 0.000 0.278 205 K C -0.388 176.232 176.600 0.034 0.000 1.027 205 K CA -0.474 55.833 56.287 0.033 0.000 0.909 205 K CB 0.670 33.184 32.500 0.024 0.000 1.062 205 K HN 0.545 nan 8.250 nan 0.000 0.465 206 I N 5.174 125.766 120.570 0.038 0.000 2.533 206 I HA 0.078 4.248 4.170 -0.001 0.000 0.284 206 I C 0.663 176.797 176.117 0.029 0.000 1.109 206 I CA 0.266 61.589 61.300 0.038 0.000 1.412 206 I CB 0.534 38.564 38.000 0.049 0.000 1.396 206 I HN 0.482 nan 8.210 nan 0.000 0.543 207 R N 4.777 125.291 120.500 0.024 0.000 2.892 207 R HA 0.426 4.766 4.340 -0.001 0.000 0.265 207 R C -0.434 175.875 176.300 0.015 0.000 1.025 207 R CA -1.228 54.883 56.100 0.018 0.000 0.982 207 R CB 1.658 31.966 30.300 0.014 0.000 1.185 207 R HN 0.448 nan 8.270 nan 0.000 0.484 208 K N 0.214 120.621 120.400 0.011 0.000 2.485 208 K HA 0.029 4.349 4.320 -0.001 0.000 0.277 208 K C 0.607 177.210 176.600 0.005 0.000 0.990 208 K CA 1.479 57.770 56.287 0.007 0.000 0.994 208 K CB 0.299 32.801 32.500 0.004 0.000 0.906 208 K HN 0.765 nan 8.250 nan 0.000 0.488 209 G N 2.727 111.528 108.800 0.002 0.000 2.217 209 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.246 209 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.246 209 G C -0.512 174.388 174.900 0.002 0.000 0.990 209 G CA 0.207 45.307 45.100 -0.001 0.000 0.627 209 G HN 0.706 nan 8.290 nan 0.000 0.522 210 D N 0.302 120.707 120.400 0.008 0.000 2.302 210 D HA 0.555 5.195 4.640 -0.001 0.000 0.248 210 D C 0.546 176.856 176.300 0.016 0.000 1.094 210 D CA -0.265 53.742 54.000 0.012 0.000 0.897 210 D CB 1.672 42.484 40.800 0.019 0.000 1.200 210 D HN 0.380 nan 8.370 nan 0.000 0.429 211 I N 1.806 122.386 120.570 0.017 0.000 2.499 211 I HA 0.357 4.527 4.170 -0.001 0.000 0.296 211 I C -0.649 175.494 176.117 0.044 0.000 0.992 211 I CA -0.422 60.894 61.300 0.028 0.000 1.297 211 I CB 0.580 38.592 38.000 0.020 0.000 1.410 211 I HN 0.219 nan 8.210 nan 0.000 0.507 212 I N 7.572 128.184 120.570 0.070 0.000 2.534 212 I HA 0.361 4.531 4.170 -0.001 0.000 0.288 212 I C -0.824 175.362 176.117 0.116 0.000 1.077 212 I CA -0.444 60.911 61.300 0.091 0.000 1.051 212 I CB 1.930 39.992 38.000 0.103 0.000 1.234 212 I HN 0.369 nan 8.210 nan 0.000 0.425 213 I N 6.627 127.267 120.570 0.117 0.000 2.331 213 I HA 0.383 4.553 4.170 -0.001 0.000 0.292 213 I C -0.646 175.569 176.117 0.163 0.000 0.998 213 I CA -0.515 60.861 61.300 0.126 0.000 1.267 213 I CB 1.207 39.281 38.000 0.124 0.000 1.386 213 I HN 0.303 nan 8.210 nan 0.000 0.476 214 L N 6.292 127.622 121.223 0.179 0.000 2.319 214 L HA 0.470 4.810 4.340 -0.001 0.000 0.281 214 L C -0.776 176.225 176.870 0.219 0.000 1.005 214 L CA -0.415 54.579 54.840 0.257 0.000 0.828 214 L CB 1.494 43.764 42.059 0.351 0.000 1.227 214 L HN 0.523 nan 8.230 nan 0.000 0.415 215 D N 4.208 124.766 120.400 0.263 0.000 2.620 215 D HA 0.443 5.083 4.640 -0.001 0.000 0.252 215 D C -1.461 175.034 176.300 0.326 0.000 1.207 215 D CA -0.094 54.025 54.000 0.198 0.000 0.884 215 D CB 1.475 42.396 40.800 0.202 0.000 1.262 215 D HN 0.363 nan 8.370 nan 0.000 0.552 216 Y N 0.436 120.822 120.300 0.143 0.000 2.689 216 Y HA 0.760 5.309 4.550 -0.001 0.000 0.333 216 Y C -0.767 175.007 175.900 -0.211 0.000 1.208 216 Y CA -1.249 56.743 58.100 -0.180 0.000 1.055 216 Y CB 1.096 39.468 38.460 -0.147 0.000 1.304 216 Y HN 0.340 nan 8.280 nan 0.000 0.455 217 G N -0.011 108.545 108.800 -0.408 0.000 2.696 217 G HA2 0.771 4.731 3.960 -0.001 0.000 0.295 217 G HA3 0.771 4.731 3.960 -0.001 0.000 0.295 217 G C -1.913 172.933 174.900 -0.090 0.000 1.398 217 G CA -0.530 44.474 45.100 -0.160 0.000 0.920 217 G HN 1.136 nan 8.290 nan 0.000 0.492 218 A N 0.768 123.598 122.820 0.016 0.000 2.313 218 A HA 0.964 5.284 4.320 -0.001 0.000 0.323 218 A C -0.148 177.469 177.584 0.055 0.000 1.133 218 A CA -0.823 51.231 52.037 0.028 0.000 0.847 218 A CB 1.466 20.497 19.000 0.051 0.000 1.308 218 A HN 0.617 nan 8.150 nan 0.000 0.475 219 R N 0.301 120.843 120.500 0.071 0.000 2.561 219 R HA 0.325 4.665 4.340 -0.001 0.000 0.297 219 R C -1.807 174.605 176.300 0.187 0.000 0.969 219 R CA -0.310 55.844 56.100 0.090 0.000 0.879 219 R CB 1.928 32.232 30.300 0.007 0.000 1.178 219 R HN 0.814 nan 8.270 nan 0.000 0.445 220 W N 5.413 126.721 121.300 0.013 0.000 2.587 220 W HA 0.184 4.844 4.660 -0.000 0.000 0.324 220 W C -0.564 176.021 176.519 0.110 0.000 1.008 220 W CA -0.651 56.711 57.345 0.029 0.000 1.265 220 W CB 0.918 30.382 29.460 0.007 0.000 1.328 220 W HN 0.544 nan 8.180 nan 0.000 0.432 221 K N 3.540 123.628 120.400 -0.520 0.000 3.069 221 K HA -0.226 4.093 4.320 -0.001 0.000 0.267 221 K C 0.794 177.352 176.600 -0.070 0.000 1.082 221 K CA 1.625 57.704 56.287 -0.346 0.000 0.782 221 K CB -1.740 30.556 32.500 -0.341 0.000 1.230 221 K HN 1.158 nan 8.250 nan 0.000 0.488 222 G N -1.577 107.135 108.800 -0.147 0.000 2.258 222 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.233 222 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.233 222 G C -0.057 174.677 174.900 -0.276 0.000 1.006 222 G CA 0.224 45.157 45.100 -0.279 0.000 0.620 222 G HN 0.241 nan 8.290 nan 0.000 0.511 223 Y N 1.196 121.513 120.300 0.030 0.000 2.304 223 Y HA 0.575 5.124 4.550 -0.001 0.000 0.328 223 Y C 1.280 177.237 175.900 0.095 0.000 1.123 223 Y CA -0.639 57.513 58.100 0.086 0.000 1.218 223 Y CB 0.971 39.514 38.460 0.139 0.000 1.207 223 Y HN 0.301 nan 8.280 nan 0.000 0.495 224 C N 2.016 121.405 119.300 0.149 0.000 2.358 224 C HA 0.768 5.228 4.460 -0.001 0.000 0.354 224 C C 0.074 175.145 174.990 0.135 0.000 1.183 224 C CA -0.936 58.156 59.018 0.123 0.000 2.150 224 C CB 0.688 28.479 27.740 0.085 0.000 2.361 224 C HN 0.903 nan 8.230 nan 0.000 0.535 225 S N 0.237 116.003 115.700 0.108 0.000 2.600 225 S HA 0.779 5.249 4.470 -0.001 0.000 0.300 225 S C -1.674 172.983 174.600 0.095 0.000 1.087 225 S CA -0.403 57.841 58.200 0.073 0.000 0.965 225 S CB 1.856 65.079 63.200 0.038 0.000 1.089 225 S HN 0.794 nan 8.310 nan 0.000 0.496 226 D N 0.599 121.037 120.400 0.063 0.000 2.470 226 D HA 0.448 5.088 4.640 -0.001 0.000 0.233 226 D C -1.435 174.846 176.300 -0.030 0.000 1.372 226 D CA -0.246 53.830 54.000 0.125 0.000 0.994 226 D CB 1.036 41.975 40.800 0.232 0.000 1.377 226 D HN 0.721 nan 8.370 nan 0.000 0.586 227 I N 1.604 122.057 120.570 -0.194 0.000 2.957 227 I HA 0.675 4.844 4.170 -0.001 0.000 0.310 227 I C -1.007 174.915 176.117 -0.326 0.000 1.063 227 I CA -0.274 60.842 61.300 -0.306 0.000 1.033 227 I CB 2.267 40.004 38.000 -0.438 0.000 1.230 227 I HN 0.248 nan 8.210 nan 0.000 0.447 228 T N 4.988 119.381 114.554 -0.269 0.000 3.172 228 T HA 0.536 4.885 4.350 -0.001 0.000 0.320 228 T C -1.058 173.509 174.700 -0.222 0.000 1.085 228 T CA -0.736 61.255 62.100 -0.182 0.000 1.052 228 T CB 1.345 70.172 68.868 -0.069 0.000 1.107 228 T HN 0.405 nan 8.240 nan 0.000 0.458 229 R N 1.438 121.824 120.500 -0.190 0.000 2.725 229 R HA 0.697 5.036 4.340 -0.001 0.000 0.277 229 R C -1.058 175.254 176.300 0.019 0.000 0.987 229 R CA -0.743 55.234 56.100 -0.205 0.000 0.901 229 R CB 2.235 32.148 30.300 -0.644 0.000 1.207 229 R HN 0.607 nan 8.270 nan 0.000 0.463 230 T N 3.739 118.356 114.554 0.104 0.000 2.786 230 T HA 0.565 4.914 4.350 -0.001 0.000 0.283 230 T C 0.424 175.278 174.700 0.257 0.000 0.992 230 T CA -0.590 61.620 62.100 0.183 0.000 0.954 230 T CB 0.746 69.714 68.868 0.167 0.000 0.934 230 T HN 0.543 nan 8.240 nan 0.000 0.440 231 I N -0.144 120.540 120.570 0.189 0.000 3.023 231 I HA 1.012 5.182 4.170 -0.001 0.000 0.312 231 I C 0.069 176.222 176.117 0.060 0.000 1.056 231 I CA -1.258 60.118 61.300 0.128 0.000 1.033 231 I CB 2.079 40.166 38.000 0.144 0.000 1.233 231 I HN 0.654 nan 8.210 nan 0.000 0.462 232 G N 2.787 111.590 108.800 0.006 0.000 2.482 232 G HA2 0.655 4.614 3.960 -0.001 0.000 0.317 232 G HA3 0.655 4.614 3.960 -0.001 0.000 0.317 232 G C -1.674 173.222 174.900 -0.007 0.000 1.241 232 G CA -0.615 44.480 45.100 -0.009 0.000 0.967 232 G HN 0.402 nan 8.290 nan 0.000 0.482 233 L N 1.970 123.193 121.223 -0.000 0.000 2.280 233 L HA 0.663 5.003 4.340 -0.001 0.000 0.287 233 L C 1.083 177.948 176.870 -0.007 0.000 1.023 233 L CA 1.033 55.873 54.840 0.001 0.000 0.819 233 L CB 0.557 42.624 42.059 0.013 0.000 1.212 233 L HN 1.297 nan 8.230 nan 0.000 0.420 234 G N 3.690 112.482 108.800 -0.013 0.000 2.575 234 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.267 234 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.267 234 G C -0.239 174.649 174.900 -0.021 0.000 1.264 234 G CA -0.579 44.512 45.100 -0.015 0.000 0.935 234 G HN 0.510 nan 8.290 nan 0.000 0.568 235 E N 0.530 120.719 120.200 -0.019 0.000 2.259 235 E HA 0.437 4.786 4.350 -0.001 0.000 0.281 235 E C 0.719 177.306 176.600 -0.020 0.000 1.037 235 E CA -0.200 56.186 56.400 -0.023 0.000 0.854 235 E CB 0.899 30.588 29.700 -0.018 0.000 1.051 235 E HN 0.454 nan 8.360 nan 0.000 0.409 236 L N 1.990 123.196 121.223 -0.028 0.000 2.418 236 L HA 0.129 4.468 4.340 -0.001 0.000 0.265 236 L C 1.014 177.873 176.870 -0.018 0.000 1.143 236 L CA -0.603 54.222 54.840 -0.024 0.000 0.809 236 L CB 0.501 42.539 42.059 -0.035 0.000 1.124 236 L HN 0.408 nan 8.230 nan 0.000 0.456 237 D N 2.390 122.782 120.400 -0.013 0.000 2.533 237 D HA -0.126 4.514 4.640 -0.001 0.000 0.236 237 D C 1.140 177.435 176.300 -0.008 0.000 1.137 237 D CA 0.089 54.083 54.000 -0.009 0.000 0.867 237 D CB 1.080 41.875 40.800 -0.008 0.000 1.170 237 D HN 0.669 nan 8.370 nan 0.000 0.474 238 E N 5.293 125.491 120.200 -0.003 0.000 2.171 238 E HA -0.265 4.084 4.350 -0.001 0.000 0.197 238 E C 1.287 177.893 176.600 0.010 0.000 0.997 238 E CA 1.044 57.445 56.400 0.001 0.000 0.810 238 E CB -0.160 29.544 29.700 0.006 0.000 0.738 238 E HN 0.547 nan 8.360 nan 0.000 0.467 239 R N -0.002 120.506 120.500 0.013 0.000 2.148 239 R HA 0.065 4.405 4.340 -0.001 0.000 0.227 239 R C 2.583 178.882 176.300 -0.002 0.000 1.103 239 R CA 1.120 57.236 56.100 0.026 0.000 0.983 239 R CB -0.154 30.162 30.300 0.027 0.000 0.874 239 R HN 0.246 nan 8.270 nan 0.000 0.451 240 L N -0.342 120.869 121.223 -0.020 0.000 2.270 240 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 240 L C 2.025 178.888 176.870 -0.012 0.000 1.104 240 L CA 0.348 55.165 54.840 -0.038 0.000 0.804 240 L CB -0.003 42.038 42.059 -0.029 0.000 0.937 240 L HN -0.009 nan 8.230 nan 0.000 0.450 241 V N -0.075 119.834 119.914 -0.009 0.000 2.453 241 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 241 V C 2.397 178.504 176.094 0.023 0.000 1.048 241 V CA 1.559 63.855 62.300 -0.007 0.000 1.049 241 V CB -0.494 31.311 31.823 -0.029 0.000 0.672 241 V HN 0.401 nan 8.190 nan 0.000 0.457 242 K N 0.110 120.520 120.400 0.015 0.000 2.002 242 K HA -0.081 4.239 4.320 -0.001 0.000 0.209 242 K C 2.114 178.695 176.600 -0.033 0.000 1.048 242 K CA 1.639 57.943 56.287 0.028 0.000 0.930 242 K CB -0.360 32.185 32.500 0.075 0.000 0.714 242 K HN 0.344 nan 8.250 nan 0.000 0.438 243 I N 0.381 120.867 120.570 -0.141 0.000 2.194 243 I HA -0.348 3.822 4.170 -0.001 0.000 0.246 243 I C 2.416 178.395 176.117 -0.230 0.000 1.093 243 I CA 1.421 62.498 61.300 -0.371 0.000 1.355 243 I CB -0.355 37.382 38.000 -0.439 0.000 1.046 243 I HN 0.172 nan 8.210 nan 0.000 0.413 244 Y N 2.043 122.221 120.300 -0.204 0.000 2.070 244 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 244 Y C 2.508 178.328 175.900 -0.133 0.000 1.148 244 Y CA 1.956 59.960 58.100 -0.161 0.000 1.125 244 Y CB -0.239 38.155 38.460 -0.111 0.000 0.975 244 Y HN 0.071 nan 8.280 nan 0.000 0.492 245 E N -0.289 120.028 120.200 0.195 0.000 2.130 245 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 245 E C 2.357 178.947 176.600 -0.015 0.000 0.998 245 E CA 1.374 57.843 56.400 0.114 0.000 0.806 245 E CB -0.696 29.055 29.700 0.085 0.000 0.738 245 E HN 0.406 nan 8.360 nan 0.000 0.459 246 V N -0.228 119.644 119.914 -0.070 0.000 2.270 246 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 246 V C 2.343 178.339 176.094 -0.164 0.000 1.043 246 V CA 1.497 63.741 62.300 -0.093 0.000 1.014 246 V CB -0.539 31.214 31.823 -0.116 0.000 0.645 246 V HN 0.115 nan 8.190 nan 0.000 0.447 247 V N -0.034 119.714 119.914 -0.276 0.000 2.392 247 V HA -0.325 3.795 4.120 -0.001 0.000 0.249 247 V C 2.442 178.361 176.094 -0.292 0.000 1.059 247 V CA 2.399 64.494 62.300 -0.342 0.000 1.051 247 V CB -0.710 30.834 31.823 -0.464 0.000 0.658 247 V HN 0.559 nan 8.190 nan 0.000 0.455 248 K N -0.115 120.107 120.400 -0.297 0.000 2.032 248 K HA -0.248 4.071 4.320 -0.001 0.000 0.209 248 K C 1.870 178.410 176.600 -0.101 0.000 1.048 248 K CA 2.101 58.266 56.287 -0.203 0.000 0.927 248 K CB -0.238 32.207 32.500 -0.092 0.000 0.712 248 K HN 0.446 nan 8.250 nan 0.000 0.441 249 D N 0.225 120.584 120.400 -0.068 0.000 2.117 249 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 249 D C 1.758 178.043 176.300 -0.024 0.000 0.987 249 D CA 1.397 55.381 54.000 -0.026 0.000 0.829 249 D CB -0.274 40.521 40.800 -0.009 0.000 0.961 249 D HN 0.356 nan 8.370 nan 0.000 0.460 250 A N 0.676 123.462 122.820 -0.058 0.000 1.877 250 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 250 A C 2.118 179.689 177.584 -0.021 0.000 1.186 250 A CA 1.549 53.561 52.037 -0.042 0.000 0.620 250 A CB -0.617 18.320 19.000 -0.105 0.000 0.822 250 A HN 0.149 nan 8.150 nan 0.000 0.443 251 Q N -0.612 119.151 119.800 -0.062 0.000 2.084 251 Q HA -0.242 4.097 4.340 -0.001 0.000 0.202 251 Q C 2.050 178.076 176.000 0.044 0.000 0.978 251 Q CA 2.137 57.924 55.803 -0.027 0.000 0.844 251 Q CB -0.156 28.525 28.738 -0.094 0.000 0.898 251 Q HN 0.711 nan 8.270 nan 0.000 0.426 252 E N -0.071 120.147 120.200 0.031 0.000 2.106 252 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 252 E C 1.966 178.659 176.600 0.154 0.000 0.984 252 E CA 1.478 57.939 56.400 0.101 0.000 0.806 252 E CB -0.401 29.332 29.700 0.056 0.000 0.750 252 E HN 0.179 nan 8.360 nan 0.000 0.458 253 S N -0.738 115.015 115.700 0.090 0.000 2.348 253 S HA -0.140 4.330 4.470 -0.001 0.000 0.221 253 S C 2.029 176.684 174.600 0.091 0.000 1.033 253 S CA 1.437 59.684 58.200 0.078 0.000 1.010 253 S CB -0.615 62.616 63.200 0.052 0.000 0.891 253 S HN 0.471 nan 8.310 nan 0.000 0.442 254 A N 0.531 123.415 122.820 0.108 0.000 1.940 254 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 254 A C 1.972 179.650 177.584 0.157 0.000 1.176 254 A CA 1.776 53.887 52.037 0.123 0.000 0.631 254 A CB -1.016 18.067 19.000 0.140 0.000 0.814 254 A HN 0.679 nan 8.150 nan 0.000 0.446 255 F N 0.741 120.717 119.950 0.044 0.000 2.102 255 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 255 F C 2.016 177.838 175.800 0.037 0.000 1.105 255 F CA 2.030 60.054 58.000 0.040 0.000 1.239 255 F CB -0.109 38.894 39.000 0.004 0.000 0.991 255 F HN 0.000 nan 8.300 nan 0.000 0.474 256 K N 0.952 121.278 120.400 -0.124 0.000 2.103 256 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 256 K C 2.275 178.757 176.600 -0.197 0.000 1.048 256 K CA 1.224 57.371 56.287 -0.233 0.000 0.930 256 K CB -1.381 31.099 32.500 -0.033 0.000 0.716 256 K HN 0.394 nan 8.250 nan 0.000 0.444 257 A N 1.124 123.888 122.820 -0.093 0.000 2.070 257 A HA -0.052 4.268 4.320 -0.001 0.000 0.220 257 A C 0.952 178.493 177.584 -0.071 0.000 1.159 257 A CA 0.362 52.364 52.037 -0.057 0.000 0.656 257 A CB -0.308 18.687 19.000 -0.008 0.000 0.800 257 A HN 0.038 nan 8.150 nan 0.000 0.453 258 V N 1.346 121.197 119.914 -0.105 0.000 2.506 258 V HA 0.113 4.232 4.120 -0.001 0.000 0.296 258 V C 0.629 176.680 176.094 -0.071 0.000 1.004 258 V CA 0.814 63.087 62.300 -0.045 0.000 1.150 258 V CB -0.602 31.215 31.823 -0.010 0.000 0.911 258 V HN 0.551 nan 8.190 nan 0.000 0.476 259 R N 3.178 123.668 120.500 -0.018 0.000 2.663 259 R HA 0.304 4.644 4.340 -0.001 0.000 0.267 259 R C -0.648 175.654 176.300 0.004 0.000 1.038 259 R CA -0.857 55.230 56.100 -0.020 0.000 0.886 259 R CB 2.029 32.311 30.300 -0.031 0.000 1.249 259 R HN 0.758 nan 8.270 nan 0.000 0.463 260 E N -0.058 120.147 120.200 0.007 0.000 2.414 260 E HA 0.165 4.515 4.350 -0.001 0.000 0.263 260 E C 0.581 177.184 176.600 0.004 0.000 1.000 260 E CA 1.630 58.039 56.400 0.014 0.000 0.914 260 E CB 0.721 30.430 29.700 0.015 0.000 0.948 260 E HN 0.844 nan 8.360 nan 0.000 0.444 261 G N 3.272 112.074 108.800 0.003 0.000 2.254 261 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.225 261 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.225 261 G C 0.386 175.280 174.900 -0.009 0.000 1.003 261 G CA 0.125 45.224 45.100 -0.002 0.000 0.622 261 G HN 0.619 nan 8.290 nan 0.000 0.507 262 I N -0.770 119.792 120.570 -0.014 0.000 2.499 262 I HA 0.740 4.910 4.170 -0.001 0.000 0.296 262 I C 0.327 176.423 176.117 -0.034 0.000 0.992 262 I CA -1.059 60.229 61.300 -0.021 0.000 1.297 262 I CB 1.053 39.040 38.000 -0.021 0.000 1.410 262 I HN -0.074 nan 8.210 nan 0.000 0.507 263 K N 3.422 123.801 120.400 -0.034 0.000 2.237 263 K HA 0.344 4.664 4.320 -0.001 0.000 0.270 263 K C 1.091 177.649 176.600 -0.070 0.000 1.015 263 K CA 0.237 56.497 56.287 -0.045 0.000 0.949 263 K CB 1.513 33.995 32.500 -0.030 0.000 0.976 263 K HN 0.816 nan 8.250 nan 0.000 0.472 264 A N 3.715 126.474 122.820 -0.102 0.000 1.917 264 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 264 A C 1.819 179.349 177.584 -0.090 0.000 1.182 264 A CA 2.111 54.055 52.037 -0.154 0.000 0.633 264 A CB -0.567 18.331 19.000 -0.170 0.000 0.819 264 A HN 0.907 nan 8.150 nan 0.000 0.448 265 K N -0.708 119.662 120.400 -0.051 0.000 2.211 265 K HA -0.180 4.140 4.320 -0.001 0.000 0.204 265 K C 0.935 177.523 176.600 -0.020 0.000 1.047 265 K CA 1.666 57.936 56.287 -0.028 0.000 0.935 265 K CB -0.370 32.117 32.500 -0.022 0.000 0.728 265 K HN 0.365 nan 8.250 nan 0.000 0.452 266 D N 1.040 121.425 120.400 -0.024 0.000 2.183 266 D HA -0.078 4.562 4.640 -0.001 0.000 0.203 266 D C 2.042 178.342 176.300 0.001 0.000 0.969 266 D CA 0.945 54.939 54.000 -0.011 0.000 0.842 266 D CB 0.088 40.880 40.800 -0.014 0.000 0.957 266 D HN 0.107 nan 8.370 nan 0.000 0.484 267 V N 1.275 121.183 119.914 -0.009 0.000 2.307 267 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 267 V C 2.207 178.334 176.094 0.055 0.000 1.045 267 V CA 1.858 64.170 62.300 0.020 0.000 1.024 267 V CB -0.436 31.387 31.823 0.001 0.000 0.651 267 V HN 0.087 nan 8.190 nan 0.000 0.449 268 D N -0.271 120.155 120.400 0.042 0.000 2.123 268 D HA -0.209 4.430 4.640 -0.001 0.000 0.196 268 D C 2.342 178.687 176.300 0.076 0.000 0.992 268 D CA 1.660 55.705 54.000 0.075 0.000 0.833 268 D CB -0.153 40.667 40.800 0.034 0.000 0.954 268 D HN 0.326 nan 8.370 nan 0.000 0.455 269 S N -0.991 114.733 115.700 0.040 0.000 2.399 269 S HA -0.176 4.294 4.470 -0.001 0.000 0.231 269 S C 1.995 176.631 174.600 0.060 0.000 1.022 269 S CA 1.206 59.429 58.200 0.038 0.000 0.983 269 S CB -0.332 62.877 63.200 0.016 0.000 0.803 269 S HN 0.173 nan 8.310 nan 0.000 0.480 270 R N 1.198 121.733 120.500 0.060 0.000 2.115 270 R HA 0.186 4.526 4.340 -0.001 0.000 0.230 270 R C 2.016 178.366 176.300 0.083 0.000 1.111 270 R CA 1.676 57.813 56.100 0.061 0.000 0.976 270 R CB -0.895 29.435 30.300 0.050 0.000 0.870 270 R HN 0.407 nan 8.270 nan 0.000 0.445 271 A N -0.402 122.489 122.820 0.119 0.000 1.943 271 A HA 0.077 4.397 4.320 -0.001 0.000 0.213 271 A C 2.149 179.854 177.584 0.201 0.000 1.181 271 A CA 0.810 52.928 52.037 0.135 0.000 0.653 271 A CB -0.346 18.750 19.000 0.160 0.000 0.833 271 A HN 0.305 nan 8.150 nan 0.000 0.451 272 R N 0.869 121.526 120.500 0.263 0.000 2.083 272 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 272 R C 2.127 178.534 176.300 0.179 0.000 1.137 272 R CA 2.087 58.359 56.100 0.287 0.000 0.951 272 R CB -0.336 30.034 30.300 0.116 0.000 0.851 272 R HN 0.789 nan 8.270 nan 0.000 0.434 273 E N -0.605 119.662 120.200 0.111 0.000 2.110 273 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 273 E C 1.861 178.510 176.600 0.081 0.000 0.988 273 E CA 1.443 57.891 56.400 0.080 0.000 0.804 273 E CB -0.309 29.424 29.700 0.054 0.000 0.745 273 E HN 0.166 nan 8.360 nan 0.000 0.458 274 V N 1.779 121.741 119.914 0.080 0.000 2.343 274 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 274 V C 2.346 178.487 176.094 0.078 0.000 1.051 274 V CA 1.584 63.922 62.300 0.063 0.000 1.036 274 V CB -0.394 31.453 31.823 0.040 0.000 0.654 274 V HN 0.300 nan 8.190 nan 0.000 0.451 275 I N -0.449 120.181 120.570 0.099 0.000 2.546 275 I HA -0.141 4.029 4.170 -0.001 0.000 0.255 275 I C 2.414 178.642 176.117 0.185 0.000 1.163 275 I CA 1.058 62.437 61.300 0.133 0.000 1.457 275 I CB -0.202 37.871 38.000 0.122 0.000 1.092 275 I HN 0.256 nan 8.210 nan 0.000 0.434 276 S N 0.611 116.399 115.700 0.147 0.000 2.371 276 S HA -0.109 4.361 4.470 -0.001 0.000 0.224 276 S C 1.895 176.541 174.600 0.077 0.000 1.029 276 S CA 0.967 59.231 58.200 0.106 0.000 0.978 276 S CB -0.097 63.148 63.200 0.076 0.000 0.833 276 S HN 0.327 nan 8.310 nan 0.000 0.466 277 K N 1.335 121.779 120.400 0.073 0.000 2.281 277 K HA 0.021 4.341 4.320 -0.001 0.000 0.203 277 K C 1.702 178.338 176.600 0.059 0.000 1.046 277 K CA 1.058 57.377 56.287 0.054 0.000 0.938 277 K CB -0.140 32.391 32.500 0.050 0.000 0.737 277 K HN 0.333 nan 8.250 nan 0.000 0.458 278 A N -0.318 122.563 122.820 0.102 0.000 2.308 278 A HA 0.271 4.590 4.320 -0.001 0.000 0.217 278 A C 1.313 178.911 177.584 0.023 0.000 1.216 278 A CA 0.619 52.733 52.037 0.129 0.000 0.864 278 A CB 0.062 19.221 19.000 0.266 0.000 0.902 278 A HN 0.347 nan 8.150 nan 0.000 0.499 279 G N -2.068 106.730 108.800 -0.003 0.000 2.157 279 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.248 279 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.248 279 G C 0.283 175.084 174.900 -0.165 0.000 0.979 279 G CA 0.551 45.573 45.100 -0.130 0.000 0.650 279 G HN 0.553 nan 8.290 nan 0.000 0.529 280 Y N 0.773 121.146 120.300 0.121 0.000 2.607 280 Y HA 0.395 4.944 4.550 -0.001 0.000 0.266 280 Y C 2.444 178.431 175.900 0.144 0.000 1.178 280 Y CA 0.288 58.525 58.100 0.229 0.000 1.226 280 Y CB 0.267 38.877 38.460 0.251 0.000 1.144 280 Y HN 0.208 nan 8.280 nan 0.000 0.528 281 G N 1.216 110.119 108.800 0.173 0.000 2.503 281 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.221 281 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.221 281 G C 1.538 176.471 174.900 0.054 0.000 1.131 281 G CA 1.468 46.644 45.100 0.127 0.000 0.756 281 G HN 0.635 nan 8.290 nan 0.000 0.572 282 E N -0.700 119.428 120.200 -0.120 0.000 2.338 282 E HA -0.106 4.243 4.350 -0.001 0.000 0.197 282 E C 1.566 178.060 176.600 -0.177 0.000 1.007 282 E CA 0.701 56.963 56.400 -0.230 0.000 0.849 282 E CB -0.346 29.104 29.700 -0.416 0.000 0.774 282 E HN 0.576 nan 8.360 nan 0.000 0.506 283 Y N 0.051 120.474 120.300 0.205 0.000 2.482 283 Y HA 0.192 4.742 4.550 -0.001 0.000 0.270 283 Y C 0.615 176.723 175.900 0.346 0.000 1.152 283 Y CA -0.410 57.838 58.100 0.247 0.000 1.292 283 Y CB 0.045 38.643 38.460 0.230 0.000 1.070 283 Y HN 0.063 nan 8.280 nan 0.000 0.528 284 F N 1.788 121.857 119.950 0.198 0.000 2.573 284 F HA 0.270 4.797 4.527 -0.000 0.000 0.349 284 F C 0.301 176.117 175.800 0.027 0.000 1.213 284 F CA -0.317 57.737 58.000 0.091 0.000 1.300 284 F CB -0.267 38.741 39.000 0.014 0.000 1.661 284 F HN -0.058 nan 8.300 nan 0.000 0.616 285 I N 4.523 125.291 120.570 0.329 0.000 3.702 285 I HA -0.018 4.152 4.170 -0.001 0.000 0.305 285 I C -0.601 175.600 176.117 0.140 0.000 1.346 285 I CA 0.243 61.624 61.300 0.135 0.000 1.258 285 I CB -1.122 36.963 38.000 0.142 0.000 1.121 285 I HN 0.591 nan 8.210 nan 0.000 0.437 286 H N -1.604 117.508 119.070 0.069 0.000 2.935 286 H HA 0.446 5.001 4.556 -0.001 0.000 0.297 286 H C -0.579 174.733 175.328 -0.026 0.000 1.423 286 H CA -1.239 54.838 56.048 0.048 0.000 1.161 286 H CB 0.568 30.418 29.762 0.146 0.000 1.841 286 H HN -0.097 nan 8.280 nan 0.000 0.506 287 R N -0.051 120.610 120.500 0.268 0.000 2.784 287 R HA 0.141 4.481 4.340 -0.001 0.000 0.266 287 R C 0.251 176.809 176.300 0.430 0.000 1.044 287 R CA 0.617 56.834 56.100 0.194 0.000 1.151 287 R CB 0.243 30.644 30.300 0.168 0.000 1.037 287 R HN 0.774 nan 8.270 nan 0.000 0.478 288 T N -0.005 114.742 114.554 0.321 0.000 2.995 288 T HA 0.046 4.396 4.350 -0.001 0.000 0.269 288 T C 0.743 175.632 174.700 0.315 0.000 1.091 288 T CA 1.250 63.599 62.100 0.416 0.000 1.128 288 T CB 0.176 69.234 68.868 0.317 0.000 0.891 288 T HN 0.823 nan 8.240 nan 0.000 0.492 289 G N -0.038 108.915 108.800 0.254 0.000 2.441 289 G HA2 0.548 4.508 3.960 -0.001 0.000 0.294 289 G HA3 0.548 4.508 3.960 -0.001 0.000 0.294 289 G C -2.013 173.004 174.900 0.196 0.000 1.393 289 G CA -0.961 44.242 45.100 0.171 0.000 0.796 289 G HN 0.505 nan 8.290 nan 0.000 0.494 290 H N -2.342 116.844 119.070 0.194 0.000 3.016 290 H HA 0.772 5.328 4.556 -0.001 0.000 0.362 290 H C 0.276 175.642 175.328 0.063 0.000 1.233 290 H CA -0.495 55.612 56.048 0.099 0.000 1.124 290 H CB 1.147 31.056 29.762 0.246 0.000 1.850 290 H HN 0.965 nan 8.280 nan 0.000 0.549 291 G N 0.452 109.231 108.800 -0.035 0.000 2.599 291 G HA2 0.516 4.475 3.960 -0.001 0.000 0.264 291 G HA3 0.516 4.475 3.960 -0.001 0.000 0.264 291 G C -1.029 173.978 174.900 0.178 0.000 1.200 291 G CA -0.261 44.875 45.100 0.060 0.000 0.896 291 G HN 0.766 nan 8.290 nan 0.000 0.536 292 L N -1.790 119.511 121.223 0.129 0.000 2.568 292 L HA 0.997 5.336 4.340 -0.001 0.000 0.257 292 L C 0.378 177.312 176.870 0.106 0.000 1.024 292 L CA -0.782 54.138 54.840 0.133 0.000 0.854 292 L CB 0.876 43.033 42.059 0.163 0.000 1.460 292 L HN 1.242 nan 8.230 nan 0.000 0.409 293 G N -0.478 108.377 108.800 0.092 0.000 2.687 293 G HA2 0.132 4.092 3.960 -0.001 0.000 0.106 293 G HA3 0.132 4.092 3.960 -0.001 0.000 0.106 293 G C 0.241 175.092 174.900 -0.081 0.000 1.082 293 G CA 0.012 45.197 45.100 0.142 0.000 1.394 293 G HN 0.594 nan 8.290 nan 0.000 0.627 294 L N 1.267 122.336 121.223 -0.256 0.000 2.376 294 L HA 0.255 4.595 4.340 -0.001 0.000 0.219 294 L C 0.252 177.006 176.870 -0.193 0.000 1.133 294 L CA 0.889 55.498 54.840 -0.384 0.000 0.816 294 L CB -0.160 41.713 42.059 -0.309 0.000 0.933 294 L HN 0.215 nan 8.230 nan 0.000 0.449 295 D N -1.936 118.399 120.400 -0.107 0.000 2.423 295 D HA 0.203 4.843 4.640 -0.001 0.000 0.235 295 D C 0.784 177.059 176.300 -0.041 0.000 1.011 295 D CA -0.405 53.553 54.000 -0.070 0.000 0.963 295 D CB 2.918 43.688 40.800 -0.050 0.000 1.349 295 D HN -0.343 nan 8.370 nan 0.000 0.508 296 V N 0.008 119.859 119.914 -0.104 0.000 2.591 296 V HA -0.091 4.029 4.120 -0.001 0.000 0.249 296 V C 0.316 176.231 176.094 -0.298 0.000 1.053 296 V CA 1.212 63.386 62.300 -0.211 0.000 1.068 296 V CB -0.480 31.071 31.823 -0.452 0.000 0.689 296 V HN 0.413 nan 8.190 nan 0.000 0.462 297 H N 0.508 119.531 119.070 -0.078 0.000 2.800 297 H HA 0.588 5.143 4.556 -0.001 0.000 0.322 297 H C -0.219 175.137 175.328 0.046 0.000 0.979 297 H CA -0.514 55.505 56.048 -0.047 0.000 1.277 297 H CB 0.916 30.628 29.762 -0.084 0.000 1.484 297 H HN 0.536 nan 8.280 nan 0.000 0.512 298 E N 1.874 122.141 120.200 0.112 0.000 2.456 298 E HA 0.291 4.641 4.350 -0.001 0.000 0.278 298 E C -0.912 175.499 176.600 -0.316 0.000 1.034 298 E CA -1.222 55.171 56.400 -0.011 0.000 0.846 298 E CB 1.376 31.068 29.700 -0.014 0.000 1.460 298 E HN 0.263 nan 8.360 nan 0.000 0.463 299 E N 1.396 121.462 120.200 -0.224 0.000 2.404 299 E HA 0.195 4.544 4.350 -0.001 0.000 0.261 299 E C -1.982 174.501 176.600 -0.195 0.000 1.074 299 E CA -1.298 54.930 56.400 -0.286 0.000 0.917 299 E CB 0.622 30.277 29.700 -0.075 0.000 0.965 299 E HN 0.321 nan 8.360 nan 0.000 0.433 300 P HA 0.230 nan 4.420 nan 0.000 0.285 300 P C -1.108 175.944 177.300 -0.414 0.000 1.269 300 P CA -0.473 62.478 63.100 -0.249 0.000 0.844 300 P CB 0.599 32.199 31.700 -0.166 0.000 1.094 301 Y N 0.537 120.822 120.300 -0.024 0.000 2.308 301 Y HA 0.251 4.801 4.550 -0.001 0.000 0.329 301 Y C 1.029 176.890 175.900 -0.064 0.000 1.111 301 Y CA -0.509 57.586 58.100 -0.008 0.000 1.179 301 Y CB 0.959 39.420 38.460 0.002 0.000 1.201 301 Y HN 0.094 nan 8.280 nan 0.000 0.483 302 I N 3.995 124.612 120.570 0.078 0.000 2.325 302 I HA 0.348 4.518 4.170 -0.001 0.000 0.285 302 I C 0.547 176.709 176.117 0.075 0.000 1.128 302 I CA -0.081 61.219 61.300 -0.000 0.000 1.261 302 I CB -0.789 37.195 38.000 -0.028 0.000 1.529 302 I HN 0.681 nan 8.210 nan 0.000 0.557 303 G N 4.096 112.934 108.800 0.062 0.000 2.818 303 G HA2 0.587 4.547 3.960 -0.001 0.000 0.286 303 G HA3 0.587 4.547 3.960 -0.001 0.000 0.286 303 G C -2.200 172.696 174.900 -0.006 0.000 1.364 303 G CA -0.815 44.305 45.100 0.033 0.000 0.938 303 G HN 0.109 nan 8.290 nan 0.000 0.490 304 P HA -0.029 nan 4.420 nan 0.000 0.228 304 P C 0.189 177.472 177.300 -0.030 0.000 1.151 304 P CA 1.207 64.282 63.100 -0.042 0.000 0.770 304 P CB 0.215 31.874 31.700 -0.067 0.000 0.786 305 D N -1.373 119.014 120.400 -0.022 0.000 2.402 305 D HA 0.138 4.778 4.640 -0.001 0.000 0.216 305 D C 0.980 177.282 176.300 0.003 0.000 1.128 305 D CA -0.499 53.491 54.000 -0.017 0.000 0.833 305 D CB -0.800 39.982 40.800 -0.030 0.000 0.971 305 D HN -0.061 nan 8.370 nan 0.000 0.503 306 G N 0.687 109.493 108.800 0.010 0.000 2.394 306 G HA2 0.164 4.124 3.960 -0.001 0.000 0.298 306 G HA3 0.164 4.124 3.960 -0.001 0.000 0.298 306 G C 0.555 175.452 174.900 -0.005 0.000 1.087 306 G CA -0.399 44.713 45.100 0.019 0.000 1.035 306 G HN -0.078 nan 8.290 nan 0.000 0.420 307 E N 1.740 121.942 120.200 0.004 0.000 2.447 307 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 307 E C 1.349 177.943 176.600 -0.011 0.000 1.028 307 E CA -0.015 56.383 56.400 -0.004 0.000 0.876 307 E CB 0.485 30.188 29.700 0.005 0.000 0.885 307 E HN 0.345 nan 8.360 nan 0.000 0.500 308 V N 2.570 122.474 119.914 -0.016 0.000 2.673 308 V HA -0.049 4.071 4.120 -0.001 0.000 0.303 308 V C 0.829 176.897 176.094 -0.043 0.000 1.046 308 V CA 0.332 62.616 62.300 -0.027 0.000 1.126 308 V CB 0.386 32.184 31.823 -0.042 0.000 0.934 308 V HN 0.052 nan 8.190 nan 0.000 0.487 309 I N 5.660 126.214 120.570 -0.026 0.000 2.312 309 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 309 I C 0.225 176.327 176.117 -0.024 0.000 1.031 309 I CA -0.321 60.964 61.300 -0.025 0.000 1.293 309 I CB 0.759 38.754 38.000 -0.008 0.000 1.403 309 I HN 0.437 nan 8.210 nan 0.000 0.484 310 L N 7.550 128.750 121.223 -0.039 0.000 2.514 310 L HA 0.121 4.461 4.340 -0.001 0.000 0.280 310 L C 0.211 177.096 176.870 0.025 0.000 1.223 310 L CA 0.539 55.372 54.840 -0.012 0.000 0.864 310 L CB -0.216 41.839 42.059 -0.007 0.000 1.118 310 L HN 0.625 nan 8.230 nan 0.000 0.494 311 K N 1.656 122.087 120.400 0.052 0.000 2.509 311 K HA 0.357 4.677 4.320 -0.001 0.000 0.266 311 K C -1.034 175.607 176.600 0.068 0.000 0.987 311 K CA -1.230 55.087 56.287 0.050 0.000 0.868 311 K CB 1.386 33.911 32.500 0.042 0.000 1.421 311 K HN 0.365 nan 8.250 nan 0.000 0.444 312 N N 0.548 119.279 118.700 0.053 0.000 2.412 312 N HA 0.053 4.793 4.740 -0.001 0.000 0.254 312 N C 1.014 176.559 175.510 0.058 0.000 1.232 312 N CA 1.856 54.937 53.050 0.051 0.000 0.880 312 N CB 0.767 39.275 38.487 0.036 0.000 1.076 312 N HN 0.915 nan 8.380 nan 0.000 0.458 313 G N 1.128 109.963 108.800 0.059 0.000 2.232 313 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.226 313 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.226 313 G C 0.235 175.184 174.900 0.081 0.000 0.996 313 G CA -0.223 44.914 45.100 0.061 0.000 0.626 313 G HN 0.498 nan 8.290 nan 0.000 0.509 314 M N 2.234 121.902 119.600 0.113 0.000 2.238 314 M HA 0.464 4.943 4.480 -0.001 0.000 0.347 314 M C 0.640 177.042 176.300 0.169 0.000 1.173 314 M CA 0.955 56.356 55.300 0.168 0.000 1.147 314 M CB 0.903 33.638 32.600 0.225 0.000 1.547 314 M HN 0.422 nan 8.290 nan 0.000 0.455 315 T N 0.966 115.619 114.554 0.165 0.000 2.848 315 T HA 0.826 5.175 4.350 -0.001 0.000 0.285 315 T C -0.795 173.969 174.700 0.106 0.000 0.995 315 T CA -0.788 61.322 62.100 0.017 0.000 0.970 315 T CB 1.083 69.963 68.868 0.020 0.000 0.976 315 T HN 0.614 nan 8.240 nan 0.000 0.441 316 F N -1.423 118.507 119.950 -0.033 0.000 2.817 316 F HA 0.795 5.322 4.527 -0.001 0.000 0.317 316 F C -0.448 175.277 175.800 -0.126 0.000 1.168 316 F CA -1.190 56.752 58.000 -0.097 0.000 0.911 316 F CB 0.819 39.762 39.000 -0.094 0.000 1.337 316 F HN 0.743 nan 8.300 nan 0.000 0.464 317 T N -0.609 113.913 114.554 -0.054 0.000 2.945 317 T HA 0.819 5.168 4.350 -0.001 0.000 0.286 317 T C -0.834 173.915 174.700 0.083 0.000 1.025 317 T CA -0.650 61.372 62.100 -0.130 0.000 1.039 317 T CB 1.677 70.333 68.868 -0.353 0.000 1.068 317 T HN 0.725 nan 8.240 nan 0.000 0.497 318 I N 2.127 122.727 120.570 0.050 0.000 2.476 318 I HA 0.321 4.491 4.170 -0.001 0.000 0.281 318 I C -0.249 175.903 176.117 0.058 0.000 1.040 318 I CA -0.515 60.857 61.300 0.121 0.000 1.094 318 I CB 1.488 39.581 38.000 0.156 0.000 1.219 318 I HN 0.943 nan 8.210 nan 0.000 0.450 319 E N 7.025 127.291 120.200 0.110 0.000 3.832 319 E HA 0.308 4.657 4.350 -0.001 0.000 0.250 319 E C -2.934 173.769 176.600 0.171 0.000 1.215 319 E CA -1.547 54.910 56.400 0.095 0.000 1.179 319 E CB 0.866 30.624 29.700 0.097 0.000 1.270 319 E HN 0.185 nan 8.360 nan 0.000 0.405 320 P HA 0.245 nan 4.420 nan 0.000 0.270 320 P C 0.176 177.221 177.300 -0.426 0.000 1.223 320 P CA 0.357 63.264 63.100 -0.321 0.000 0.785 320 P CB 1.490 32.898 31.700 -0.487 0.000 0.923 321 G N 0.641 109.003 108.800 -0.731 0.000 2.690 321 G HA2 0.652 4.612 3.960 -0.001 0.000 0.291 321 G HA3 0.652 4.612 3.960 -0.001 0.000 0.291 321 G C -1.684 172.827 174.900 -0.649 0.000 1.403 321 G CA -0.724 44.074 45.100 -0.504 0.000 0.864 321 G HN 0.416 nan 8.290 nan 0.000 0.480 322 I N 0.668 120.769 120.570 -0.783 0.000 2.447 322 I HA 0.336 4.506 4.170 -0.001 0.000 0.287 322 I C -1.404 174.307 176.117 -0.676 0.000 1.023 322 I CA -0.714 60.296 61.300 -0.484 0.000 1.083 322 I CB 1.958 39.701 38.000 -0.429 0.000 1.245 322 I HN 0.379 nan 8.210 nan 0.000 0.434 323 Y N 5.511 125.859 120.300 0.079 0.000 2.328 323 Y HA 0.502 5.052 4.550 -0.000 0.000 0.333 323 Y C -0.208 175.694 175.900 0.003 0.000 0.958 323 Y CA -1.042 57.091 58.100 0.056 0.000 1.167 323 Y CB 1.701 40.240 38.460 0.132 0.000 1.151 323 Y HN 0.123 nan 8.280 nan 0.000 0.470 324 V N 6.010 125.875 119.914 -0.081 0.000 2.304 324 V HA 0.343 4.463 4.120 -0.001 0.000 0.278 324 V C -2.338 173.730 176.094 -0.044 0.000 1.018 324 V CA -2.465 59.678 62.300 -0.262 0.000 0.814 324 V CB 1.228 32.782 31.823 -0.448 0.000 1.021 324 V HN 0.557 nan 8.190 nan 0.000 0.440 325 P HA 0.141 nan 4.420 nan 0.000 0.261 325 P C 1.117 178.439 177.300 0.038 0.000 1.173 325 P CA 1.588 64.733 63.100 0.075 0.000 0.760 325 P CB 0.554 32.322 31.700 0.114 0.000 0.783 326 G N 1.853 110.671 108.800 0.031 0.000 2.234 326 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 326 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 326 G C 0.405 175.307 174.900 0.004 0.000 0.987 326 G CA 0.480 45.592 45.100 0.019 0.000 0.625 326 G HN 0.570 nan 8.290 nan 0.000 0.532 327 L N -0.650 120.567 121.223 -0.009 0.000 2.641 327 L HA 0.729 5.069 4.340 -0.001 0.000 0.207 327 L C 1.336 178.190 176.870 -0.026 0.000 1.049 327 L CA 2.303 57.129 54.840 -0.023 0.000 0.866 327 L CB 0.488 42.520 42.059 -0.045 0.000 1.264 327 L HN 1.573 nan 8.230 nan 0.000 0.483 328 G N -1.555 107.228 108.800 -0.028 0.000 2.332 328 G HA2 0.418 4.378 3.960 -0.001 0.000 0.265 328 G HA3 0.418 4.378 3.960 -0.001 0.000 0.265 328 G C -0.783 174.097 174.900 -0.034 0.000 1.329 328 G CA -0.175 44.914 45.100 -0.019 0.000 0.949 328 G HN 0.755 nan 8.290 nan 0.000 0.476 329 G N -2.148 106.616 108.800 -0.060 0.000 2.576 329 G HA2 0.725 4.685 3.960 -0.001 0.000 0.290 329 G HA3 0.725 4.685 3.960 -0.001 0.000 0.290 329 G C -1.929 172.841 174.900 -0.217 0.000 1.442 329 G CA 0.307 45.291 45.100 -0.195 0.000 0.792 329 G HN 1.578 nan 8.290 nan 0.000 0.491 330 V N 0.237 119.910 119.914 -0.402 0.000 2.733 330 V HA 0.784 4.904 4.120 -0.001 0.000 0.306 330 V C -0.326 175.540 176.094 -0.380 0.000 1.084 330 V CA -0.824 61.295 62.300 -0.300 0.000 0.905 330 V CB 2.024 33.673 31.823 -0.289 0.000 1.010 330 V HN 0.925 nan 8.190 nan 0.000 0.424 331 R N 3.934 124.298 120.500 -0.226 0.000 2.604 331 R HA 0.734 5.074 4.340 -0.001 0.000 0.281 331 R C -2.039 174.156 176.300 -0.174 0.000 1.020 331 R CA -0.635 55.368 56.100 -0.162 0.000 0.899 331 R CB 2.014 32.340 30.300 0.044 0.000 1.205 331 R HN 0.747 nan 8.270 nan 0.000 0.450 332 I N 3.242 123.689 120.570 -0.204 0.000 2.410 332 I HA 0.303 4.473 4.170 -0.001 0.000 0.286 332 I C -0.532 175.499 176.117 -0.144 0.000 1.009 332 I CA -0.509 60.666 61.300 -0.208 0.000 1.111 332 I CB 1.951 39.781 38.000 -0.282 0.000 1.262 332 I HN 0.562 nan 8.210 nan 0.000 0.443 333 E N 6.202 126.319 120.200 -0.139 0.000 2.222 333 E HA 0.415 4.765 4.350 -0.001 0.000 0.267 333 E C -1.629 174.880 176.600 -0.151 0.000 0.884 333 E CA -0.598 55.736 56.400 -0.109 0.000 0.764 333 E CB 2.044 31.705 29.700 -0.065 0.000 1.169 333 E HN 0.450 nan 8.360 nan 0.000 0.413 334 D N 2.512 122.828 120.400 -0.140 0.000 2.527 334 D HA 0.302 4.941 4.640 -0.001 0.000 0.233 334 D C -1.292 174.916 176.300 -0.153 0.000 1.063 334 D CA -0.499 53.399 54.000 -0.170 0.000 0.880 334 D CB 1.814 42.481 40.800 -0.221 0.000 1.457 334 D HN 0.389 nan 8.370 nan 0.000 0.475 335 D N 1.101 121.408 120.400 -0.155 0.000 2.232 335 D HA 0.404 5.044 4.640 -0.001 0.000 0.242 335 D C -0.112 176.067 176.300 -0.202 0.000 1.093 335 D CA -0.245 53.658 54.000 -0.161 0.000 0.845 335 D CB 1.577 42.316 40.800 -0.102 0.000 1.124 335 D HN 0.124 nan 8.370 nan 0.000 0.467 336 I N 1.319 121.691 120.570 -0.329 0.000 2.530 336 I HA 0.303 4.473 4.170 -0.001 0.000 0.297 336 I C -0.315 175.531 176.117 -0.450 0.000 1.011 336 I CA -1.118 59.969 61.300 -0.355 0.000 1.107 336 I CB 2.136 39.907 38.000 -0.381 0.000 1.285 336 I HN 0.027 nan 8.210 nan 0.000 0.436 337 V N 6.754 126.532 119.914 -0.226 0.000 2.540 337 V HA 0.523 4.643 4.120 -0.001 0.000 0.302 337 V C -0.720 175.332 176.094 -0.069 0.000 1.035 337 V CA -0.704 61.507 62.300 -0.147 0.000 0.873 337 V CB 2.091 33.876 31.823 -0.064 0.000 0.992 337 V HN 0.422 nan 8.190 nan 0.000 0.428 338 V N 6.218 126.128 119.914 -0.007 0.000 2.439 338 V HA 0.353 4.473 4.120 -0.001 0.000 0.271 338 V C -0.140 175.971 176.094 0.029 0.000 1.040 338 V CA 0.127 62.455 62.300 0.047 0.000 1.002 338 V CB 1.071 32.967 31.823 0.121 0.000 1.000 338 V HN 0.957 nan 8.190 nan 0.000 0.477 339 D N 3.659 124.069 120.400 0.017 0.000 2.787 339 D HA 0.327 4.967 4.640 -0.001 0.000 0.246 339 D C 0.165 176.471 176.300 0.010 0.000 1.150 339 D CA -0.366 53.643 54.000 0.014 0.000 0.864 339 D CB 1.286 42.093 40.800 0.012 0.000 1.481 339 D HN 0.562 nan 8.370 nan 0.000 0.509 340 E N 2.399 122.605 120.200 0.010 0.000 2.440 340 E HA -0.221 4.129 4.350 -0.001 0.000 0.246 340 E C 0.846 177.448 176.600 0.003 0.000 1.165 340 E CA 1.088 57.492 56.400 0.007 0.000 0.726 340 E CB -1.731 27.972 29.700 0.005 0.000 1.271 340 E HN 1.042 nan 8.360 nan 0.000 0.397 341 G N -0.117 108.687 108.800 0.007 0.000 2.168 341 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.263 341 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.263 341 G C 0.193 175.086 174.900 -0.011 0.000 0.977 341 G CA 1.124 46.225 45.100 0.003 0.000 0.659 341 G HN 0.434 nan 8.290 nan 0.000 0.533 342 K N 0.088 120.476 120.400 -0.018 0.000 2.443 342 K HA 0.623 4.943 4.320 -0.001 0.000 0.251 342 K C 0.457 177.016 176.600 -0.068 0.000 0.972 342 K CA -0.131 56.122 56.287 -0.057 0.000 0.833 342 K CB 1.430 33.895 32.500 -0.059 0.000 1.317 342 K HN 0.454 nan 8.250 nan 0.000 0.441 343 G N 1.824 110.517 108.800 -0.178 0.000 2.403 343 G HA2 0.277 4.237 3.960 -0.001 0.000 0.259 343 G HA3 0.277 4.237 3.960 -0.001 0.000 0.259 343 G C -0.737 174.178 174.900 0.025 0.000 1.244 343 G CA -0.278 44.720 45.100 -0.170 0.000 0.849 343 G HN 0.605 nan 8.290 nan 0.000 0.532 344 R N 2.099 122.715 120.500 0.193 0.000 2.502 344 R HA 0.327 4.667 4.340 -0.001 0.000 0.300 344 R C -0.114 176.282 176.300 0.160 0.000 0.984 344 R CA -0.809 55.428 56.100 0.228 0.000 0.882 344 R CB 1.185 31.535 30.300 0.083 0.000 1.180 344 R HN 0.531 nan 8.270 nan 0.000 0.444 345 R N 4.353 124.892 120.500 0.066 0.000 2.421 345 R HA 0.094 4.434 4.340 -0.001 0.000 0.305 345 R C 0.729 176.971 176.300 -0.097 0.000 1.039 345 R CA 0.094 56.108 56.100 -0.144 0.000 1.003 345 R CB 0.675 30.764 30.300 -0.352 0.000 0.959 345 R HN 0.671 nan 8.270 nan 0.000 0.427 346 L N 1.676 122.838 121.223 -0.102 0.000 2.270 346 L HA 0.003 4.343 4.340 -0.001 0.000 0.210 346 L C 0.959 177.781 176.870 -0.081 0.000 1.104 346 L CA 0.699 55.494 54.840 -0.075 0.000 0.804 346 L CB -0.062 41.957 42.059 -0.066 0.000 0.937 346 L HN 0.645 nan 8.230 nan 0.000 0.450 347 T N -2.854 111.632 114.554 -0.113 0.000 2.795 347 T HA 0.314 4.664 4.350 -0.001 0.000 0.282 347 T C 0.382 175.005 174.700 -0.127 0.000 0.980 347 T CA -0.764 61.269 62.100 -0.113 0.000 1.012 347 T CB 1.953 70.739 68.868 -0.138 0.000 0.936 347 T HN 0.066 nan 8.240 nan 0.000 0.457 348 K N 1.297 121.643 120.400 -0.091 0.000 2.360 348 K HA 0.408 4.728 4.320 -0.001 0.000 0.196 348 K C 1.189 177.753 176.600 -0.060 0.000 1.049 348 K CA -0.284 55.953 56.287 -0.082 0.000 1.049 348 K CB 0.455 32.923 32.500 -0.053 0.000 0.881 348 K HN 0.804 nan 8.250 nan 0.000 0.542 349 A N 2.484 125.275 122.820 -0.049 0.000 2.613 349 A HA -0.125 4.195 4.320 -0.001 0.000 0.230 349 A C 0.174 177.748 177.584 -0.017 0.000 1.051 349 A CA 0.086 52.125 52.037 0.004 0.000 0.754 349 A CB -0.092 18.863 19.000 -0.075 0.000 0.979 349 A HN 0.323 nan 8.150 nan 0.000 0.510 350 E N 0.479 120.741 120.200 0.103 0.000 2.765 350 E HA -0.052 4.297 4.350 -0.001 0.000 0.256 350 E C 0.880 177.506 176.600 0.043 0.000 0.935 350 E CA 0.979 57.439 56.400 0.101 0.000 0.954 350 E CB 0.206 30.030 29.700 0.207 0.000 0.908 350 E HN 0.554 nan 8.360 nan 0.000 0.500 351 R N 2.264 122.778 120.500 0.024 0.000 2.254 351 R HA 0.094 4.433 4.340 -0.001 0.000 0.193 351 R C -0.086 176.300 176.300 0.143 0.000 0.929 351 R CA -0.075 56.042 56.100 0.027 0.000 1.038 351 R CB 0.413 30.694 30.300 -0.032 0.000 1.009 351 R HN 0.499 nan 8.270 nan 0.000 0.512 352 E N 1.238 121.503 120.200 0.108 0.000 2.383 352 E HA -0.040 4.309 4.350 -0.001 0.000 0.264 352 E C -0.374 176.236 176.600 0.018 0.000 1.050 352 E CA -0.149 56.307 56.400 0.094 0.000 0.896 352 E CB 0.715 30.431 29.700 0.028 0.000 0.982 352 E HN 0.171 nan 8.360 nan 0.000 0.424 353 L N 3.694 124.761 121.223 -0.260 0.000 2.615 353 L HA 0.040 4.379 4.340 -0.001 0.000 0.271 353 L C -0.244 176.463 176.870 -0.272 0.000 1.183 353 L CA 0.226 54.660 54.840 -0.676 0.000 0.933 353 L CB -0.022 41.410 42.059 -1.046 0.000 1.199 353 L HN 0.360 nan 8.230 nan 0.000 0.487 354 I N 6.462 126.945 120.570 -0.145 0.000 2.315 354 I HA 0.236 4.406 4.170 -0.001 0.000 0.291 354 I C -0.148 175.924 176.117 -0.075 0.000 1.006 354 I CA -0.455 60.807 61.300 -0.063 0.000 1.265 354 I CB 1.397 39.406 38.000 0.016 0.000 1.387 354 I HN 0.417 nan 8.210 nan 0.000 0.475 355 I N 7.603 128.127 120.570 -0.076 0.000 2.371 355 I HA 0.323 4.492 4.170 -0.001 0.000 0.282 355 I C 0.362 176.451 176.117 -0.047 0.000 1.031 355 I CA -0.299 60.964 61.300 -0.063 0.000 1.180 355 I CB 0.801 38.761 38.000 -0.067 0.000 1.336 355 I HN 0.455 nan 8.210 nan 0.000 0.467 356 L N 0.000 121.201 121.223 -0.037 0.000 2.949 356 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 356 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 356 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502