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 2eg7_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATTNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.569 174.600 -0.051 0.000 1.055 4 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 4 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 5 Q N 2.574 122.323 119.800 -0.085 0.000 2.255 5 Q HA 0.273 4.613 4.340 -0.001 0.000 0.280 5 Q C -1.079 174.969 176.000 0.081 0.000 1.068 5 Q CA 0.495 56.295 55.803 -0.006 0.000 0.911 5 Q CB 0.595 29.335 28.738 0.004 0.000 1.157 5 Q HN 0.310 nan 8.270 nan 0.000 0.380 6 V N 5.218 125.218 119.914 0.144 0.000 2.547 6 V HA 0.416 4.536 4.120 -0.001 0.000 0.299 6 V C -0.598 175.633 176.094 0.228 0.000 1.040 6 V CA -0.837 61.578 62.300 0.192 0.000 0.913 6 V CB 1.638 33.525 31.823 0.106 0.000 0.992 6 V HN 0.596 nan 8.190 nan 0.000 0.449 7 L N 4.630 126.003 121.223 0.250 0.000 2.415 7 L HA 0.545 4.884 4.340 -0.001 0.000 0.268 7 L C -0.481 176.460 176.870 0.119 0.000 0.984 7 L CA -0.346 54.582 54.840 0.147 0.000 0.853 7 L CB 1.307 43.376 42.059 0.016 0.000 1.215 7 L HN 0.667 nan 8.230 nan 0.000 0.419 8 K N 5.990 126.448 120.400 0.097 0.000 2.211 8 K HA 0.732 5.052 4.320 -0.001 0.000 0.275 8 K C -0.839 175.837 176.600 0.127 0.000 1.024 8 K CA -0.542 55.806 56.287 0.102 0.000 0.887 8 K CB 0.808 33.341 32.500 0.055 0.000 1.084 8 K HN 0.737 nan 8.250 nan 0.000 0.463 9 I N -0.383 120.283 120.570 0.159 0.000 2.934 9 I HA 0.501 4.671 4.170 -0.001 0.000 0.306 9 I C -0.493 175.744 176.117 0.200 0.000 1.110 9 I CA -1.455 59.931 61.300 0.144 0.000 1.019 9 I CB 1.805 39.808 38.000 0.005 0.000 1.227 9 I HN 0.513 nan 8.210 nan 0.000 0.434 10 R N 2.683 123.246 120.500 0.106 0.000 2.640 10 R HA 0.092 4.431 4.340 -0.001 0.000 0.270 10 R C 0.197 176.352 176.300 -0.243 0.000 1.024 10 R CA -0.188 55.758 56.100 -0.257 0.000 1.085 10 R CB 0.504 30.676 30.300 -0.213 0.000 0.963 10 R HN 0.772 nan 8.270 nan 0.000 0.426 11 R N 5.252 125.553 120.500 -0.332 0.000 2.537 11 R HA 0.022 4.361 4.340 -0.001 0.000 0.281 11 R C -2.013 174.175 176.300 -0.187 0.000 0.988 11 R CA -0.813 55.149 56.100 -0.230 0.000 1.077 11 R CB 0.446 30.617 30.300 -0.215 0.000 0.932 11 R HN 0.475 nan 8.270 nan 0.000 0.409 12 P HA 0.233 nan 4.420 nan 0.000 0.281 12 P C -1.241 176.077 177.300 0.031 0.000 1.281 12 P CA -0.334 62.706 63.100 -0.099 0.000 0.811 12 P CB 1.184 32.798 31.700 -0.143 0.000 1.154 13 D N -0.779 119.677 120.400 0.093 0.000 2.477 13 D HA 0.257 4.897 4.640 -0.001 0.000 0.234 13 D C -1.114 175.055 176.300 -0.220 0.000 1.048 13 D CA 0.030 53.963 54.000 -0.112 0.000 0.959 13 D CB 1.792 42.227 40.800 -0.608 0.000 1.408 13 D HN 0.308 nan 8.370 nan 0.000 0.496 14 D N 0.428 120.492 120.400 -0.559 0.000 2.453 14 D HA 0.189 4.828 4.640 -0.001 0.000 0.238 14 D C -0.415 175.585 176.300 -0.501 0.000 1.088 14 D CA -0.571 53.111 54.000 -0.530 0.000 0.854 14 D CB 0.380 40.747 40.800 -0.721 0.000 1.076 14 D HN 0.350 nan 8.370 nan 0.000 0.533 15 W N 2.195 123.503 121.300 0.014 0.000 3.438 15 W HA 0.184 4.843 4.660 -0.001 0.000 0.322 15 W C 0.493 177.114 176.519 0.170 0.000 1.261 15 W CA -0.403 56.988 57.345 0.077 0.000 1.788 15 W CB -0.054 29.558 29.460 0.254 0.000 1.065 15 W HN 0.503 nan 8.180 nan 0.000 0.715 16 H N 0.167 119.310 119.070 0.121 0.000 3.288 16 H HA 0.334 4.890 4.556 -0.001 0.000 0.337 16 H C -1.813 173.523 175.328 0.015 0.000 1.363 16 H CA -0.831 55.269 56.048 0.086 0.000 1.641 16 H CB 0.340 30.185 29.762 0.139 0.000 2.077 16 H HN -0.107 nan 8.280 nan 0.000 0.522 17 L N 4.573 125.845 121.223 0.082 0.000 2.431 17 L HA 0.443 4.783 4.340 -0.001 0.000 0.266 17 L C -1.456 175.354 176.870 -0.099 0.000 0.978 17 L CA -0.471 54.398 54.840 0.049 0.000 0.822 17 L CB 1.667 43.730 42.059 0.006 0.000 1.310 17 L HN 0.674 nan 8.230 nan 0.000 0.409 18 H N 6.760 125.961 119.070 0.219 0.000 2.541 18 H HA 0.383 4.939 4.556 -0.000 0.000 0.316 18 H C 0.222 175.646 175.328 0.160 0.000 1.043 18 H CA -0.284 55.883 56.048 0.198 0.000 1.232 18 H CB 1.963 31.834 29.762 0.180 0.000 1.406 18 H HN 0.645 nan 8.280 nan 0.000 0.469 19 L N 2.313 123.687 121.223 0.252 0.000 2.616 19 L HA 0.056 4.395 4.340 -0.001 0.000 0.229 19 L C 0.686 177.679 176.870 0.205 0.000 1.110 19 L CA 0.015 54.978 54.840 0.206 0.000 0.884 19 L CB 0.158 42.320 42.059 0.170 0.000 1.115 19 L HN 0.520 nan 8.230 nan 0.000 0.481 20 R N 0.424 121.058 120.500 0.223 0.000 3.840 20 R HA -0.215 4.125 4.340 -0.001 0.000 0.475 20 R C -0.408 176.002 176.300 0.183 0.000 0.241 20 R CA 1.161 57.341 56.100 0.133 0.000 1.492 20 R CB -1.276 29.045 30.300 0.035 0.000 1.021 20 R HN 0.169 nan 8.270 nan 0.000 0.556 21 D N -1.435 119.025 120.400 0.100 0.000 2.626 21 D HA 0.557 5.197 4.640 -0.001 0.000 0.278 21 D C 0.752 177.096 176.300 0.073 0.000 1.211 21 D CA 1.053 55.122 54.000 0.116 0.000 0.903 21 D CB 1.370 42.177 40.800 0.011 0.000 1.408 21 D HN 0.738 nan 8.370 nan 0.000 0.454 22 G N 1.210 110.054 108.800 0.074 0.000 2.611 22 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.301 22 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.301 22 G C 0.714 175.639 174.900 0.042 0.000 1.233 22 G CA 0.817 45.945 45.100 0.047 0.000 0.993 22 G HN 0.575 nan 8.290 nan 0.000 0.553 23 D N -0.181 120.236 120.400 0.028 0.000 2.183 23 D HA 0.029 4.668 4.640 -0.001 0.000 0.203 23 D C 2.443 178.754 176.300 0.019 0.000 0.969 23 D CA 1.582 55.596 54.000 0.024 0.000 0.842 23 D CB -0.163 40.648 40.800 0.019 0.000 0.957 23 D HN 0.307 nan 8.370 nan 0.000 0.484 24 M N 0.513 120.118 119.600 0.008 0.000 2.099 24 M HA -0.073 4.407 4.480 -0.001 0.000 0.262 24 M C 1.852 178.155 176.300 0.004 0.000 1.067 24 M CA 0.964 56.253 55.300 -0.019 0.000 1.124 24 M CB -0.450 32.125 32.600 -0.041 0.000 1.353 24 M HN 0.035 nan 8.290 nan 0.000 0.410 25 L N 0.456 121.705 121.223 0.043 0.000 1.990 25 L HA -0.241 4.099 4.340 -0.001 0.000 0.213 25 L C 2.024 178.934 176.870 0.066 0.000 1.072 25 L CA 2.108 56.995 54.840 0.078 0.000 0.755 25 L CB -0.958 41.177 42.059 0.127 0.000 0.889 25 L HN 0.343 nan 8.230 nan 0.000 0.432 26 K N -1.226 119.206 120.400 0.054 0.000 2.074 26 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 26 K C 1.922 178.556 176.600 0.058 0.000 1.048 26 K CA 2.122 58.436 56.287 0.045 0.000 0.926 26 K CB -0.517 32.004 32.500 0.035 0.000 0.713 26 K HN 0.457 nan 8.250 nan 0.000 0.444 27 T N 0.658 115.252 114.554 0.066 0.000 2.777 27 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 27 T C 1.984 176.814 174.700 0.216 0.000 1.040 27 T CA 1.589 63.755 62.100 0.110 0.000 1.141 27 T CB -0.070 68.836 68.868 0.063 0.000 0.868 27 T HN 0.232 nan 8.240 nan 0.000 0.444 28 V N 0.949 120.959 119.914 0.160 0.000 2.878 28 V HA 0.037 4.157 4.120 -0.001 0.000 0.250 28 V C 2.548 178.821 176.094 0.297 0.000 1.075 28 V CA 0.876 63.347 62.300 0.285 0.000 1.096 28 V CB -1.136 30.725 31.823 0.063 0.000 0.724 28 V HN 0.405 nan 8.190 nan 0.000 0.467 29 V N -1.842 118.155 119.914 0.138 0.000 2.407 29 V HA -0.021 4.099 4.120 -0.001 0.000 0.248 29 V C 0.496 176.587 176.094 -0.005 0.000 1.055 29 V CA 1.998 64.314 62.300 0.025 0.000 1.049 29 V CB -2.680 29.125 31.823 -0.029 0.000 0.662 29 V HN 0.492 nan 8.190 nan 0.000 0.455 30 P HA -0.091 nan 4.420 nan 0.000 0.218 30 P C 1.478 178.767 177.300 -0.019 0.000 1.149 30 P CA 1.520 64.625 63.100 0.009 0.000 0.817 30 P CB -0.256 31.395 31.700 -0.082 0.000 0.785 31 Y N -0.803 119.555 120.300 0.096 0.000 2.315 31 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 31 Y C 2.313 178.251 175.900 0.064 0.000 1.154 31 Y CA 1.530 59.686 58.100 0.093 0.000 1.229 31 Y CB -1.151 37.398 38.460 0.150 0.000 0.980 31 Y HN -0.012 nan 8.280 nan 0.000 0.540 32 T N -1.528 113.102 114.554 0.126 0.000 2.953 32 T HA -0.108 4.242 4.350 -0.001 0.000 0.247 32 T C 2.082 176.695 174.700 -0.144 0.000 1.029 32 T CA 1.251 63.363 62.100 0.021 0.000 1.144 32 T CB -0.367 68.392 68.868 -0.181 0.000 0.870 32 T HN 0.419 nan 8.240 nan 0.000 0.446 33 S N 2.494 117.970 115.700 -0.374 0.000 2.447 33 S HA -0.135 4.335 4.470 -0.001 0.000 0.233 33 S C 1.888 176.327 174.600 -0.268 0.000 1.006 33 S CA 1.118 59.079 58.200 -0.399 0.000 0.957 33 S CB -0.514 62.567 63.200 -0.199 0.000 0.773 33 S HN 0.807 nan 8.310 nan 0.000 0.507 34 E N 0.523 120.474 120.200 -0.415 0.000 2.358 34 E HA -0.012 4.338 4.350 -0.001 0.000 0.195 34 E C 1.425 177.790 176.600 -0.390 0.000 1.010 34 E CA 0.544 56.463 56.400 -0.803 0.000 0.856 34 E CB -0.095 29.292 29.700 -0.522 0.000 0.795 34 E HN 0.515 nan 8.360 nan 0.000 0.504 35 I N -0.400 120.026 120.570 -0.240 0.000 3.673 35 I HA 0.120 4.290 4.170 -0.001 0.000 0.281 35 I C 0.302 176.222 176.117 -0.328 0.000 1.182 35 I CA 0.084 61.201 61.300 -0.305 0.000 1.391 35 I CB -0.601 37.129 38.000 -0.449 0.000 1.383 35 I HN -0.026 nan 8.210 nan 0.000 0.456 36 Y N 0.885 121.146 120.300 -0.066 0.000 2.334 36 Y HA 0.522 5.072 4.550 -0.000 0.000 0.328 36 Y C 1.579 177.522 175.900 0.071 0.000 1.130 36 Y CA -0.058 58.028 58.100 -0.024 0.000 1.163 36 Y CB 1.251 39.697 38.460 -0.024 0.000 1.207 36 Y HN -0.009 nan 8.280 nan 0.000 0.471 37 G N 2.428 111.297 108.800 0.115 0.000 2.396 37 G HA2 0.042 4.001 3.960 -0.001 0.000 0.214 37 G HA3 0.042 4.001 3.960 -0.001 0.000 0.214 37 G C 0.307 175.197 174.900 -0.016 0.000 1.166 37 G CA 0.117 45.240 45.100 0.038 0.000 0.793 37 G HN 0.500 nan 8.290 nan 0.000 0.533 38 R N -1.169 119.266 120.500 -0.108 0.000 2.837 38 R HA 0.714 5.054 4.340 -0.001 0.000 0.271 38 R C -1.360 174.781 176.300 -0.265 0.000 0.993 38 R CA -0.524 55.373 56.100 -0.338 0.000 0.931 38 R CB 2.283 32.295 30.300 -0.479 0.000 1.206 38 R HN 0.197 nan 8.270 nan 0.000 0.474 39 A N 1.909 124.564 122.820 -0.276 0.000 2.455 39 A HA 0.487 4.807 4.320 -0.001 0.000 0.300 39 A C -0.924 176.503 177.584 -0.262 0.000 1.040 39 A CA -0.726 51.175 52.037 -0.227 0.000 0.697 39 A CB 1.105 20.179 19.000 0.124 0.000 1.265 39 A HN 0.497 nan 8.150 nan 0.000 0.407 40 I N 3.000 123.408 120.570 -0.270 0.000 2.421 40 I HA 0.126 4.296 4.170 -0.001 0.000 0.291 40 I C -0.161 175.926 176.117 -0.049 0.000 1.089 40 I CA 0.215 61.455 61.300 -0.100 0.000 1.354 40 I CB 0.555 38.573 38.000 0.031 0.000 1.413 40 I HN 0.280 nan 8.210 nan 0.000 0.513 41 V N 7.747 127.656 119.914 -0.008 0.000 2.333 41 V HA 0.273 4.392 4.120 -0.001 0.000 0.274 41 V C 0.683 176.828 176.094 0.085 0.000 1.028 41 V CA -0.729 61.592 62.300 0.035 0.000 0.851 41 V CB 1.216 33.058 31.823 0.032 0.000 1.000 41 V HN 0.568 nan 8.190 nan 0.000 0.456 42 M N 7.595 127.199 119.600 0.007 0.000 2.240 42 M HA 0.280 4.760 4.480 -0.001 0.000 0.333 42 M C -1.521 174.946 176.300 0.278 0.000 1.110 42 M CA -2.226 53.112 55.300 0.064 0.000 1.173 42 M CB 0.559 33.070 32.600 -0.149 0.000 1.458 42 M HN 0.312 nan 8.290 nan 0.000 0.458 43 P HA 0.085 nan 4.420 nan 0.000 0.263 43 P C -0.273 177.237 177.300 0.350 0.000 1.448 43 P CA 0.080 63.403 63.100 0.372 0.000 0.983 43 P CB -0.382 31.559 31.700 0.401 0.000 1.481 44 N N 1.305 120.231 118.700 0.377 0.000 3.111 44 N HA 0.035 4.775 4.740 -0.001 0.000 0.302 44 N C 0.007 175.527 175.510 0.016 0.000 1.317 44 N CA -0.020 53.131 53.050 0.169 0.000 1.151 44 N CB -0.832 37.666 38.487 0.017 0.000 1.456 44 N HN 0.170 nan 8.380 nan 0.000 0.547 45 L N -0.271 120.900 121.223 -0.086 0.000 2.479 45 L HA 0.514 4.854 4.340 -0.001 0.000 0.248 45 L C 0.575 177.337 176.870 -0.180 0.000 1.205 45 L CA -1.000 53.747 54.840 -0.156 0.000 0.817 45 L CB 0.430 42.317 42.059 -0.288 0.000 1.162 45 L HN 0.280 nan 8.230 nan 0.000 0.486 46 A N 1.377 124.108 122.820 -0.148 0.000 2.409 46 A HA 0.641 4.961 4.320 -0.001 0.000 0.300 46 A C -2.185 175.319 177.584 -0.135 0.000 1.273 46 A CA -1.050 50.906 52.037 -0.135 0.000 0.774 46 A CB -0.147 18.810 19.000 -0.072 0.000 1.144 46 A HN 0.517 nan 8.150 nan 0.000 0.472 47 P HA 0.507 nan 4.420 nan 0.000 0.276 47 P C -2.925 174.196 177.300 -0.299 0.000 1.244 47 P CA -1.426 61.523 63.100 -0.251 0.000 0.801 47 P CB 0.388 31.945 31.700 -0.238 0.000 1.006 48 P HA 0.016 nan 4.420 nan 0.000 0.272 48 P C -0.389 176.734 177.300 -0.295 0.000 1.223 48 P CA -0.116 62.651 63.100 -0.555 0.000 0.784 48 P CB 0.478 31.333 31.700 -1.407 0.000 0.923 49 V N 2.916 122.756 119.914 -0.123 0.000 2.370 49 V HA 0.096 4.215 4.120 -0.001 0.000 0.257 49 V C 1.572 177.753 176.094 0.146 0.000 1.064 49 V CA 0.784 63.113 62.300 0.048 0.000 0.975 49 V CB -0.534 31.382 31.823 0.155 0.000 1.067 49 V HN 0.812 nan 8.190 nan 0.000 0.485 50 T N -0.510 114.114 114.554 0.117 0.000 3.091 50 T HA 0.206 4.556 4.350 -0.001 0.000 0.277 50 T C 0.453 175.270 174.700 0.194 0.000 0.996 50 T CA 0.316 62.501 62.100 0.143 0.000 0.897 50 T CB 0.294 69.219 68.868 0.094 0.000 1.109 50 T HN 0.669 nan 8.240 nan 0.000 0.534 51 T N -1.648 113.065 114.554 0.265 0.000 2.906 51 T HA 0.627 4.977 4.350 -0.001 0.000 0.295 51 T C 1.122 176.017 174.700 0.325 0.000 1.075 51 T CA -0.515 61.751 62.100 0.277 0.000 1.005 51 T CB 1.731 70.679 68.868 0.134 0.000 1.136 51 T HN -0.183 nan 8.240 nan 0.000 0.498 52 V N 1.152 121.171 119.914 0.175 0.000 2.233 52 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 52 V C 2.776 178.825 176.094 -0.075 0.000 1.050 52 V CA 2.451 64.666 62.300 -0.142 0.000 1.010 52 V CB -0.983 30.755 31.823 -0.142 0.000 0.637 52 V HN 1.111 nan 8.190 nan 0.000 0.444 53 E N 0.248 120.443 120.200 -0.008 0.000 2.068 53 E HA -0.350 3.999 4.350 -0.001 0.000 0.207 53 E C 2.217 178.833 176.600 0.026 0.000 1.032 53 E CA 1.991 58.393 56.400 0.003 0.000 0.839 53 E CB -0.350 29.359 29.700 0.016 0.000 0.758 53 E HN 0.548 nan 8.360 nan 0.000 0.457 54 A N 0.927 123.781 122.820 0.057 0.000 1.917 54 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 54 A C 2.392 180.053 177.584 0.128 0.000 1.182 54 A CA 2.478 54.561 52.037 0.076 0.000 0.633 54 A CB -0.925 18.120 19.000 0.075 0.000 0.819 54 A HN 0.481 nan 8.150 nan 0.000 0.448 55 A N -0.881 122.022 122.820 0.138 0.000 1.897 55 A HA 0.079 4.399 4.320 -0.001 0.000 0.215 55 A C 2.236 179.868 177.584 0.079 0.000 1.181 55 A CA 1.573 53.715 52.037 0.175 0.000 0.620 55 A CB -0.938 18.136 19.000 0.123 0.000 0.821 55 A HN 0.387 nan 8.150 nan 0.000 0.443 56 V N 0.033 119.938 119.914 -0.014 0.000 2.287 56 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 56 V C 3.060 179.167 176.094 0.021 0.000 1.053 56 V CA 2.175 64.458 62.300 -0.028 0.000 1.027 56 V CB -1.193 30.598 31.823 -0.054 0.000 0.646 56 V HN 0.613 nan 8.190 nan 0.000 0.447 57 A N -1.386 121.466 122.820 0.054 0.000 1.969 57 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 57 A C 2.176 179.844 177.584 0.141 0.000 1.169 57 A CA 1.790 53.871 52.037 0.073 0.000 0.635 57 A CB -0.682 18.356 19.000 0.064 0.000 0.810 57 A HN 0.623 nan 8.150 nan 0.000 0.445 58 Y N 0.615 120.926 120.300 0.018 0.000 2.242 58 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 58 Y C 2.380 178.301 175.900 0.035 0.000 1.137 58 Y CA 1.579 59.699 58.100 0.034 0.000 1.181 58 Y CB -0.524 37.968 38.460 0.053 0.000 0.989 58 Y HN 0.380 nan 8.280 nan 0.000 0.527 59 R N -0.207 120.269 120.500 -0.040 0.000 2.092 59 R HA -0.203 4.137 4.340 -0.001 0.000 0.231 59 R C 2.238 178.487 176.300 -0.085 0.000 1.119 59 R CA 1.647 57.662 56.100 -0.140 0.000 0.970 59 R CB -0.226 30.019 30.300 -0.092 0.000 0.864 59 R HN 0.270 nan 8.270 nan 0.000 0.440 60 Q N 0.725 120.509 119.800 -0.026 0.000 2.119 60 Q HA -0.081 4.259 4.340 -0.001 0.000 0.201 60 Q C 1.908 177.912 176.000 0.006 0.000 0.972 60 Q CA 1.669 57.466 55.803 -0.010 0.000 0.847 60 Q CB -0.003 28.737 28.738 0.003 0.000 0.903 60 Q HN 0.312 nan 8.270 nan 0.000 0.433 61 R N -0.368 120.153 120.500 0.035 0.000 2.091 61 R HA -0.104 4.235 4.340 -0.001 0.000 0.238 61 R C 2.337 178.652 176.300 0.026 0.000 1.136 61 R CA 1.582 57.718 56.100 0.061 0.000 0.959 61 R CB -0.514 29.877 30.300 0.151 0.000 0.856 61 R HN 0.346 nan 8.270 nan 0.000 0.437 62 I N 0.951 121.492 120.570 -0.048 0.000 2.163 62 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 62 I C 2.257 178.392 176.117 0.029 0.000 1.085 62 I CA 1.430 62.702 61.300 -0.046 0.000 1.347 62 I CB -0.243 37.667 38.000 -0.150 0.000 1.044 62 I HN 0.147 nan 8.210 nan 0.000 0.408 63 L N 0.008 121.238 121.223 0.012 0.000 2.156 63 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 63 L C 2.016 178.901 176.870 0.024 0.000 1.095 63 L CA 0.937 55.796 54.840 0.031 0.000 0.770 63 L CB -0.689 41.369 42.059 -0.001 0.000 0.914 63 L HN 0.243 nan 8.230 nan 0.000 0.439 64 D N 0.565 120.974 120.400 0.015 0.000 2.221 64 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 64 D C 2.004 178.309 176.300 0.008 0.000 0.982 64 D CA 1.473 55.479 54.000 0.011 0.000 0.857 64 D CB 0.085 40.894 40.800 0.015 0.000 0.934 64 D HN 0.345 nan 8.370 nan 0.000 0.475 65 A N 0.117 122.947 122.820 0.017 0.000 2.238 65 A HA 0.144 4.464 4.320 -0.001 0.000 0.210 65 A C 0.952 178.531 177.584 -0.007 0.000 1.179 65 A CA -0.148 51.894 52.037 0.010 0.000 0.827 65 A CB 0.412 19.427 19.000 0.026 0.000 0.856 65 A HN 0.028 nan 8.150 nan 0.000 0.488 66 V N 2.909 122.828 119.914 0.009 0.000 2.439 66 V HA 0.157 4.276 4.120 -0.001 0.000 0.271 66 V C -2.175 173.857 176.094 -0.102 0.000 1.040 66 V CA -1.304 60.996 62.300 -0.001 0.000 1.002 66 V CB 0.506 32.398 31.823 0.116 0.000 1.000 66 V HN 0.277 nan 8.190 nan 0.000 0.477 67 P HA 0.107 nan 4.420 nan 0.000 0.265 67 P C -0.071 177.046 177.300 -0.304 0.000 1.187 67 P CA 0.048 62.919 63.100 -0.381 0.000 0.766 67 P CB 0.415 31.686 31.700 -0.715 0.000 0.820 68 A N 2.885 125.605 122.820 -0.166 0.000 2.565 68 A HA 0.379 4.698 4.320 -0.001 0.000 0.237 68 A C 1.602 179.149 177.584 -0.061 0.000 1.053 68 A CA 0.833 52.821 52.037 -0.082 0.000 0.755 68 A CB -1.263 17.705 19.000 -0.053 0.000 0.980 68 A HN 0.922 nan 8.150 nan 0.000 0.506 69 G N 1.277 110.086 108.800 0.016 0.000 2.199 69 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.254 69 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.254 69 G C 0.148 175.169 174.900 0.201 0.000 0.982 69 G CA 0.545 45.693 45.100 0.081 0.000 0.632 69 G HN 1.117 nan 8.290 nan 0.000 0.529 70 H N 0.920 119.999 119.070 0.015 0.000 2.620 70 H HA 0.374 4.929 4.556 -0.001 0.000 0.313 70 H C -0.786 174.578 175.328 0.061 0.000 1.075 70 H CA -0.402 55.665 56.048 0.032 0.000 1.397 70 H CB 1.387 31.164 29.762 0.026 0.000 1.446 70 H HN 0.103 nan 8.280 nan 0.000 0.493 71 D N 4.833 125.327 120.400 0.157 0.000 2.524 71 D HA 0.049 4.688 4.640 -0.001 0.000 0.222 71 D C -1.192 175.193 176.300 0.143 0.000 1.142 71 D CA -0.345 53.717 54.000 0.103 0.000 0.973 71 D CB -0.571 40.252 40.800 0.038 0.000 1.025 71 D HN 0.246 nan 8.370 nan 0.000 0.519 72 F N 1.794 121.746 119.950 0.004 0.000 2.507 72 F HA 0.496 5.023 4.527 -0.001 0.000 0.325 72 F C -0.862 174.912 175.800 -0.044 0.000 1.116 72 F CA -0.603 57.386 58.000 -0.018 0.000 0.930 72 F CB 1.922 40.933 39.000 0.019 0.000 1.146 72 F HN -0.113 nan 8.300 nan 0.000 0.447 73 T N 7.641 121.637 114.554 -0.930 0.000 2.791 73 T HA 0.400 4.750 4.350 -0.001 0.000 0.288 73 T C -2.889 171.090 174.700 -1.202 0.000 0.999 73 T CA -1.380 60.214 62.100 -0.844 0.000 0.952 73 T CB 1.437 70.047 68.868 -0.432 0.000 0.938 73 T HN 0.331 nan 8.240 nan 0.000 0.444 74 P HA 0.372 nan 4.420 nan 0.000 0.286 74 P C -0.932 176.176 177.300 -0.321 0.000 1.269 74 P CA -0.569 62.200 63.100 -0.551 0.000 0.787 74 P CB 0.801 32.348 31.700 -0.254 0.000 0.920 75 L N 4.278 125.357 121.223 -0.240 0.000 2.262 75 L HA 0.393 4.732 4.340 -0.001 0.000 0.288 75 L C 0.752 177.613 176.870 -0.015 0.000 1.035 75 L CA -0.711 54.052 54.840 -0.129 0.000 0.820 75 L CB 0.765 42.733 42.059 -0.152 0.000 1.204 75 L HN 0.182 nan 8.230 nan 0.000 0.424 76 M N 2.389 122.021 119.600 0.052 0.000 2.255 76 M HA 0.408 4.887 4.480 -0.001 0.000 0.336 76 M C 0.337 176.816 176.300 0.299 0.000 1.135 76 M CA -0.279 55.120 55.300 0.166 0.000 1.145 76 M CB 1.078 33.778 32.600 0.167 0.000 1.473 76 M HN 0.564 nan 8.290 nan 0.000 0.462 77 T N -1.760 112.985 114.554 0.320 0.000 2.908 77 T HA 0.488 4.837 4.350 -0.001 0.000 0.290 77 T C -0.545 174.259 174.700 0.174 0.000 1.034 77 T CA -0.877 61.368 62.100 0.242 0.000 1.010 77 T CB 1.886 70.838 68.868 0.140 0.000 1.068 77 T HN 0.761 nan 8.240 nan 0.000 0.481 78 C N 3.196 122.323 119.300 -0.288 0.000 2.347 78 C HA 0.479 4.939 4.460 -0.001 0.000 0.353 78 C C 0.017 174.972 174.990 -0.060 0.000 1.273 78 C CA -0.820 57.912 59.018 -0.476 0.000 1.861 78 C CB -1.346 25.727 27.740 -1.112 0.000 2.420 78 C HN 0.922 nan 8.230 nan 0.000 0.542 79 Y N 6.917 127.206 120.300 -0.019 0.000 2.531 79 Y HA 0.395 4.944 4.550 -0.001 0.000 0.347 79 Y C 0.284 176.206 175.900 0.036 0.000 1.024 79 Y CA -0.031 58.122 58.100 0.089 0.000 1.306 79 Y CB 0.200 38.739 38.460 0.131 0.000 1.149 79 Y HN 0.617 nan 8.280 nan 0.000 0.527 80 L N 6.316 127.526 121.223 -0.023 0.000 2.456 80 L HA 0.244 4.584 4.340 -0.001 0.000 0.272 80 L C 0.441 177.341 176.870 0.051 0.000 1.189 80 L CA 0.106 54.937 54.840 -0.015 0.000 0.846 80 L CB 0.608 42.622 42.059 -0.075 0.000 1.111 80 L HN 0.727 nan 8.230 nan 0.000 0.475 81 T N -2.833 111.781 114.554 0.100 0.000 2.883 81 T HA 0.244 4.594 4.350 -0.001 0.000 0.301 81 T C 0.303 175.051 174.700 0.080 0.000 1.158 81 T CA -0.866 61.317 62.100 0.138 0.000 1.007 81 T CB 1.780 70.761 68.868 0.189 0.000 1.186 81 T HN 0.419 nan 8.240 nan 0.000 0.499 82 D N 1.252 121.699 120.400 0.078 0.000 2.158 82 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 82 D C 2.015 178.343 176.300 0.046 0.000 0.995 82 D CA 2.148 56.179 54.000 0.053 0.000 0.846 82 D CB -0.175 40.656 40.800 0.052 0.000 0.941 82 D HN 0.707 nan 8.370 nan 0.000 0.456 83 S N -0.520 115.214 115.700 0.057 0.000 2.577 83 S HA 0.126 4.595 4.470 -0.001 0.000 0.219 83 S C 0.622 175.250 174.600 0.046 0.000 0.962 83 S CA -0.607 57.621 58.200 0.047 0.000 0.921 83 S CB -0.067 63.163 63.200 0.049 0.000 0.789 83 S HN 0.084 nan 8.310 nan 0.000 0.497 84 L N 3.659 124.912 121.223 0.050 0.000 2.559 84 L HA 0.256 4.595 4.340 -0.001 0.000 0.274 84 L C -0.026 176.867 176.870 0.038 0.000 1.205 84 L CA 0.281 55.150 54.840 0.049 0.000 0.907 84 L CB -0.005 42.079 42.059 0.043 0.000 1.153 84 L HN 0.111 nan 8.230 nan 0.000 0.490 85 D N 7.674 128.102 120.400 0.046 0.000 2.382 85 D HA 0.086 4.726 4.640 -0.001 0.000 0.259 85 D C -1.616 174.710 176.300 0.043 0.000 1.224 85 D CA -1.738 52.287 54.000 0.043 0.000 0.894 85 D CB 1.302 42.132 40.800 0.050 0.000 1.127 85 D HN 0.424 nan 8.370 nan 0.000 0.487 86 P HA -0.139 nan 4.420 nan 0.000 0.221 86 P C 0.697 178.024 177.300 0.044 0.000 1.145 86 P CA 0.699 63.813 63.100 0.025 0.000 0.795 86 P CB 0.439 32.146 31.700 0.010 0.000 0.775 87 N N 0.221 118.951 118.700 0.050 0.000 2.244 87 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 87 N C 1.830 177.395 175.510 0.093 0.000 1.016 87 N CA 0.976 54.064 53.050 0.063 0.000 0.866 87 N CB -0.549 37.968 38.487 0.050 0.000 0.980 87 N HN 0.261 nan 8.380 nan 0.000 0.430 88 E N 1.002 121.265 120.200 0.105 0.000 2.072 88 E HA 0.015 4.365 4.350 -0.001 0.000 0.190 88 E C 1.979 178.731 176.600 0.253 0.000 0.982 88 E CA 0.457 56.952 56.400 0.159 0.000 0.803 88 E CB -0.211 29.578 29.700 0.149 0.000 0.755 88 E HN 0.192 nan 8.360 nan 0.000 0.453 89 L N 0.590 121.922 121.223 0.183 0.000 1.994 89 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 89 L C 2.533 179.560 176.870 0.261 0.000 1.071 89 L CA 2.157 57.103 54.840 0.178 0.000 0.745 89 L CB -0.419 41.650 42.059 0.017 0.000 0.892 89 L HN 0.356 nan 8.230 nan 0.000 0.431 90 E N -0.096 120.205 120.200 0.167 0.000 2.051 90 E HA -0.301 4.049 4.350 -0.001 0.000 0.192 90 E C 2.317 179.058 176.600 0.235 0.000 0.991 90 E CA 1.154 57.661 56.400 0.179 0.000 0.799 90 E CB -0.067 29.694 29.700 0.103 0.000 0.748 90 E HN 0.274 nan 8.360 nan 0.000 0.449 91 R N -0.225 120.382 120.500 0.179 0.000 2.096 91 R HA -0.149 4.191 4.340 -0.001 0.000 0.240 91 R C 2.385 178.763 176.300 0.129 0.000 1.139 91 R CA 1.758 57.937 56.100 0.132 0.000 0.952 91 R CB -0.650 29.707 30.300 0.094 0.000 0.854 91 R HN 0.311 nan 8.270 nan 0.000 0.436 92 G N -0.067 108.855 108.800 0.203 0.000 2.422 92 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.218 92 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.218 92 G C 1.248 176.248 174.900 0.167 0.000 1.146 92 G CA 0.627 45.747 45.100 0.034 0.000 0.769 92 G HN 0.400 nan 8.290 nan 0.000 0.547 93 F N 2.050 122.128 119.950 0.213 0.000 2.146 93 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 93 F C 2.362 178.202 175.800 0.067 0.000 1.096 93 F CA 1.538 59.631 58.000 0.154 0.000 1.275 93 F CB -0.075 39.012 39.000 0.144 0.000 1.008 93 F HN 0.049 nan 8.300 nan 0.000 0.480 94 N N 0.580 119.360 118.700 0.133 0.000 2.309 94 N HA -0.125 4.615 4.740 -0.001 0.000 0.182 94 N C 1.328 176.799 175.510 -0.066 0.000 1.018 94 N CA 1.264 54.319 53.050 0.009 0.000 0.876 94 N CB -0.406 38.133 38.487 0.086 0.000 0.972 94 N HN 0.506 nan 8.380 nan 0.000 0.434 95 E N -0.318 119.848 120.200 -0.057 0.000 2.489 95 E HA 0.141 4.490 4.350 -0.001 0.000 0.193 95 E C 0.619 177.147 176.600 -0.120 0.000 1.057 95 E CA 0.081 56.431 56.400 -0.083 0.000 0.866 95 E CB 0.049 29.700 29.700 -0.081 0.000 0.916 95 E HN 0.333 nan 8.360 nan 0.000 0.500 96 G N 0.906 109.611 108.800 -0.158 0.000 2.153 96 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.252 96 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.252 96 G C 0.910 175.727 174.900 -0.139 0.000 0.994 96 G CA 0.484 45.484 45.100 -0.168 0.000 0.698 96 G HN 0.253 nan 8.290 nan 0.000 0.521 97 V N -0.812 119.003 119.914 -0.166 0.000 2.374 97 V HA 0.294 4.414 4.120 -0.001 0.000 0.241 97 V C 1.365 177.378 176.094 -0.135 0.000 1.034 97 V CA 1.256 63.414 62.300 -0.237 0.000 1.037 97 V CB -0.257 31.286 31.823 -0.467 0.000 0.682 97 V HN 0.325 nan 8.190 nan 0.000 0.463 98 F N 0.554 120.551 119.950 0.079 0.000 2.411 98 F HA 0.270 4.797 4.527 -0.001 0.000 0.355 98 F C 1.472 177.388 175.800 0.193 0.000 1.117 98 F CA -0.433 57.654 58.000 0.145 0.000 1.139 98 F CB 1.416 40.533 39.000 0.195 0.000 1.120 98 F HN -0.125 nan 8.300 nan 0.000 0.493 99 T N 2.201 116.978 114.554 0.372 0.000 2.937 99 T HA 0.210 4.559 4.350 -0.001 0.000 0.260 99 T C 0.613 175.578 174.700 0.441 0.000 1.051 99 T CA 0.935 63.242 62.100 0.345 0.000 1.141 99 T CB 0.146 69.163 68.868 0.248 0.000 0.879 99 T HN 0.649 nan 8.240 nan 0.000 0.459 100 A N -0.265 122.766 122.820 0.353 0.000 2.588 100 A HA 0.879 5.199 4.320 -0.001 0.000 0.290 100 A C -1.301 176.333 177.584 0.084 0.000 1.136 100 A CA -0.417 51.760 52.037 0.233 0.000 0.681 100 A CB 0.779 19.946 19.000 0.280 0.000 1.282 100 A HN 0.370 nan 8.150 nan 0.000 0.421 104 Y N 5.980 126.170 120.300 -0.183 0.000 2.369 104 Y HA 0.587 5.136 4.550 -0.000 0.000 0.337 104 Y C -2.026 173.806 175.900 -0.113 0.000 0.961 104 Y CA -2.121 55.880 58.100 -0.165 0.000 1.186 104 Y CB 1.438 39.736 38.460 -0.270 0.000 1.139 104 Y HN 0.457 nan 8.280 nan 0.000 0.494 105 P HA -0.022 nan 4.420 nan 0.000 0.264 105 P C -0.477 176.856 177.300 0.054 0.000 1.193 105 P CA 0.023 63.178 63.100 0.093 0.000 0.763 105 P CB 0.620 32.404 31.700 0.139 0.000 0.810 106 A N 4.318 127.166 122.820 0.046 0.000 2.561 106 A HA 0.006 4.326 4.320 -0.001 0.000 0.251 106 A C 0.924 178.504 177.584 -0.006 0.000 1.062 106 A CA 0.283 52.333 52.037 0.021 0.000 0.761 106 A CB -1.030 17.978 19.000 0.015 0.000 0.986 106 A HN 0.745 nan 8.150 nan 0.000 0.510 107 N N 0.003 118.686 118.700 -0.029 0.000 2.901 107 N HA -0.232 4.508 4.740 -0.001 0.000 0.248 107 N C 0.905 176.385 175.510 -0.052 0.000 1.044 107 N CA 1.217 54.240 53.050 -0.046 0.000 0.847 107 N CB -1.538 36.922 38.487 -0.045 0.000 1.127 107 N HN 1.008 nan 8.380 nan 0.000 0.562 108 A N -0.616 122.157 122.820 -0.077 0.000 1.929 108 A HA 0.100 4.419 4.320 -0.001 0.000 0.216 108 A C 1.326 178.801 177.584 -0.181 0.000 1.176 108 A CA 2.302 54.263 52.037 -0.127 0.000 0.628 108 A CB 0.282 19.141 19.000 -0.235 0.000 0.816 108 A HN 0.440 nan 8.150 nan 0.000 0.444 109 T N -3.054 111.384 114.554 -0.194 0.000 2.645 109 T HA 0.417 4.767 4.350 -0.001 0.000 0.300 109 T C -0.741 173.894 174.700 -0.108 0.000 1.210 109 T CA 0.022 62.038 62.100 -0.139 0.000 1.034 109 T CB 0.814 69.605 68.868 -0.128 0.000 1.537 109 T HN 0.084 nan 8.240 nan 0.000 0.492 110 T N 3.827 118.336 114.554 -0.074 0.000 2.905 110 T HA 0.120 4.469 4.350 -0.001 0.000 0.299 110 T C 0.353 174.993 174.700 -0.099 0.000 1.024 110 T CA 0.607 62.677 62.100 -0.050 0.000 1.151 110 T CB -0.391 68.482 68.868 0.008 0.000 0.987 110 T HN 0.696 nan 8.240 nan 0.000 0.535 111 N N 0.999 119.665 118.700 -0.058 0.000 2.740 111 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 111 N C 0.764 176.256 175.510 -0.029 0.000 1.062 111 N CA 1.204 54.227 53.050 -0.045 0.000 0.704 111 N CB -1.349 37.104 38.487 -0.056 0.000 0.968 111 N HN 0.848 nan 8.380 nan 0.000 0.547 112 S N -3.060 112.610 115.700 -0.049 0.000 2.650 112 S HA 0.153 4.623 4.470 -0.001 0.000 0.240 112 S C 1.534 176.152 174.600 0.029 0.000 1.007 112 S CA 0.354 58.542 58.200 -0.020 0.000 0.984 112 S CB 0.395 63.508 63.200 -0.145 0.000 0.910 112 S HN 0.342 nan 8.310 nan 0.000 0.509 113 S N 1.496 117.178 115.700 -0.031 0.000 2.447 113 S HA -0.107 4.363 4.470 -0.001 0.000 0.233 113 S C 1.281 175.748 174.600 -0.221 0.000 1.006 113 S CA 0.611 58.718 58.200 -0.155 0.000 0.957 113 S CB -0.914 62.131 63.200 -0.259 0.000 0.773 113 S HN 0.747 nan 8.310 nan 0.000 0.507 114 H N 1.262 120.406 119.070 0.124 0.000 2.526 114 H HA 0.339 4.895 4.556 -0.001 0.000 0.274 114 H C 1.440 176.955 175.328 0.312 0.000 0.999 114 H CA 0.257 56.411 56.048 0.175 0.000 1.157 114 H CB -0.456 29.359 29.762 0.088 0.000 1.407 114 H HN 0.541 nan 8.280 nan 0.000 0.568 115 G N 0.791 109.762 108.800 0.285 0.000 2.583 115 G HA2 0.201 4.161 3.960 -0.001 0.000 0.275 115 G HA3 0.201 4.161 3.960 -0.001 0.000 0.275 115 G C -0.003 174.951 174.900 0.089 0.000 1.342 115 G CA -0.451 44.725 45.100 0.126 0.000 1.030 115 G HN 0.073 nan 8.290 nan 0.000 0.520 116 V N 0.121 120.060 119.914 0.043 0.000 2.530 116 V HA 0.232 4.351 4.120 -0.001 0.000 0.282 116 V C 1.651 177.775 176.094 0.050 0.000 1.048 116 V CA 0.567 62.893 62.300 0.044 0.000 0.997 116 V CB 1.195 33.032 31.823 0.024 0.000 0.987 116 V HN 1.016 nan 8.190 nan 0.000 0.477 117 T N -0.228 114.352 114.554 0.044 0.000 3.051 117 T HA 0.159 4.509 4.350 -0.001 0.000 0.255 117 T C 0.584 175.305 174.700 0.035 0.000 1.085 117 T CA 0.531 62.654 62.100 0.038 0.000 1.109 117 T CB 0.162 69.048 68.868 0.030 0.000 0.921 117 T HN 0.840 nan 8.240 nan 0.000 0.488 118 S N -0.924 114.793 115.700 0.029 0.000 2.567 118 S HA 0.507 4.976 4.470 -0.001 0.000 0.270 118 S C 0.537 175.141 174.600 0.007 0.000 1.152 118 S CA -0.431 57.779 58.200 0.017 0.000 0.835 118 S CB 1.447 64.651 63.200 0.007 0.000 1.115 118 S HN -0.122 nan 8.310 nan 0.000 0.459 119 V N 1.347 121.255 119.914 -0.010 0.000 2.392 119 V HA -0.153 3.966 4.120 -0.001 0.000 0.249 119 V C 1.903 177.986 176.094 -0.018 0.000 1.059 119 V CA 2.409 64.696 62.300 -0.021 0.000 1.051 119 V CB -0.870 30.923 31.823 -0.050 0.000 0.658 119 V HN 0.910 nan 8.190 nan 0.000 0.455 120 D N 0.529 120.919 120.400 -0.017 0.000 2.219 120 D HA -0.086 4.554 4.640 -0.001 0.000 0.205 120 D C 2.159 178.456 176.300 -0.005 0.000 0.970 120 D CA 1.431 55.423 54.000 -0.013 0.000 0.851 120 D CB -0.276 40.516 40.800 -0.013 0.000 0.943 120 D HN 0.476 nan 8.370 nan 0.000 0.488 121 A N 0.939 123.760 122.820 0.000 0.000 2.015 121 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 121 A C 1.944 179.532 177.584 0.007 0.000 1.163 121 A CA 0.717 52.758 52.037 0.007 0.000 0.646 121 A CB -0.562 18.447 19.000 0.015 0.000 0.806 121 A HN 0.427 nan 8.150 nan 0.000 0.448 122 I N -5.833 114.738 120.570 0.001 0.000 3.707 122 I HA 0.276 4.445 4.170 -0.001 0.000 0.330 122 I C 1.188 177.298 176.117 -0.012 0.000 1.572 122 I CA -0.313 60.985 61.300 -0.003 0.000 1.104 122 I CB 0.375 38.372 38.000 -0.004 0.000 1.240 122 I HN -0.107 nan 8.210 nan 0.000 0.475 123 M N 1.810 121.403 119.600 -0.012 0.000 2.117 123 M HA 0.008 4.488 4.480 -0.001 0.000 0.262 123 M C -0.381 175.909 176.300 -0.018 0.000 1.065 123 M CA 1.979 57.269 55.300 -0.017 0.000 1.114 123 M CB -2.021 30.569 32.600 -0.016 0.000 1.361 123 M HN 0.202 nan 8.290 nan 0.000 0.408 124 P HA -0.076 nan 4.420 nan 0.000 0.218 124 P C 1.872 179.161 177.300 -0.017 0.000 1.148 124 P CA 1.017 64.110 63.100 -0.012 0.000 0.822 124 P CB -0.091 31.606 31.700 -0.004 0.000 0.784 125 V N -0.596 119.307 119.914 -0.018 0.000 2.323 125 V HA -0.179 3.941 4.120 -0.001 0.000 0.244 125 V C 2.431 178.499 176.094 -0.043 0.000 1.041 125 V CA 1.487 63.771 62.300 -0.026 0.000 1.025 125 V CB -1.162 30.647 31.823 -0.022 0.000 0.656 125 V HN 0.053 nan 8.190 nan 0.000 0.451 126 L N -0.320 120.878 121.223 -0.041 0.000 2.083 126 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 126 L C 2.526 179.365 176.870 -0.053 0.000 1.083 126 L CA 1.593 56.403 54.840 -0.049 0.000 0.752 126 L CB -0.577 41.458 42.059 -0.040 0.000 0.899 126 L HN 0.392 nan 8.230 nan 0.000 0.433 127 E N -0.365 119.809 120.200 -0.043 0.000 2.150 127 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 127 E C 2.194 178.764 176.600 -0.050 0.000 0.985 127 E CA 0.619 56.995 56.400 -0.041 0.000 0.814 127 E CB 0.075 29.757 29.700 -0.030 0.000 0.752 127 E HN 0.199 nan 8.360 nan 0.000 0.466 128 R N 0.839 121.308 120.500 -0.052 0.000 2.062 128 R HA -0.014 4.326 4.340 -0.001 0.000 0.229 128 R C 2.057 178.293 176.300 -0.107 0.000 1.128 128 R CA 1.360 57.423 56.100 -0.062 0.000 0.960 128 R CB -0.222 30.051 30.300 -0.045 0.000 0.855 128 R HN 0.109 nan 8.270 nan 0.000 0.432 129 M N 0.154 119.680 119.600 -0.123 0.000 2.106 129 M HA -0.207 4.273 4.480 -0.001 0.000 0.259 129 M C 2.225 178.419 176.300 -0.176 0.000 1.068 129 M CA 2.205 57.394 55.300 -0.185 0.000 1.100 129 M CB -0.420 32.090 32.600 -0.151 0.000 1.351 129 M HN 0.310 nan 8.290 nan 0.000 0.404 130 E N 0.510 120.640 120.200 -0.116 0.000 2.051 130 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 130 E C 2.063 178.608 176.600 -0.093 0.000 0.991 130 E CA 1.076 57.419 56.400 -0.095 0.000 0.799 130 E CB 0.134 29.794 29.700 -0.065 0.000 0.748 130 E HN 0.228 nan 8.360 nan 0.000 0.449 131 K N 0.865 121.216 120.400 -0.082 0.000 2.020 131 K HA -0.171 4.148 4.320 -0.001 0.000 0.212 131 K C 2.247 178.802 176.600 -0.076 0.000 1.050 131 K CA 1.686 57.934 56.287 -0.065 0.000 0.929 131 K CB -0.423 32.047 32.500 -0.049 0.000 0.714 131 K HN 0.474 nan 8.250 nan 0.000 0.443 132 I N -2.989 117.505 120.570 -0.127 0.000 3.793 132 I HA 0.195 4.365 4.170 -0.001 0.000 0.315 132 I C 0.701 176.702 176.117 -0.193 0.000 1.275 132 I CA 0.701 61.918 61.300 -0.137 0.000 1.214 132 I CB -0.176 37.707 38.000 -0.195 0.000 1.018 132 I HN 0.191 nan 8.210 nan 0.000 0.439 133 G N 2.723 111.403 108.800 -0.200 0.000 2.198 133 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.257 133 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.257 133 G C 0.049 174.793 174.900 -0.259 0.000 1.042 133 G CA 0.501 45.500 45.100 -0.167 0.000 0.791 133 G HN 0.619 nan 8.290 nan 0.000 0.502 134 M N 1.740 121.051 119.600 -0.481 0.000 2.144 134 M HA 0.477 4.957 4.480 -0.001 0.000 0.356 134 M C -1.889 174.291 176.300 -0.201 0.000 1.217 134 M CA -2.203 52.814 55.300 -0.473 0.000 1.087 134 M CB 1.285 33.444 32.600 -0.733 0.000 1.609 134 M HN 0.048 nan 8.290 nan 0.000 0.467 135 P HA 0.130 nan 4.420 nan 0.000 0.274 135 P C -1.403 175.874 177.300 -0.038 0.000 1.231 135 P CA -0.476 62.570 63.100 -0.090 0.000 0.790 135 P CB 0.862 32.465 31.700 -0.163 0.000 0.951 136 L N 3.432 124.642 121.223 -0.021 0.000 2.272 136 L HA 0.354 4.694 4.340 -0.001 0.000 0.289 136 L C -0.692 176.174 176.870 -0.006 0.000 1.032 136 L CA -0.454 54.371 54.840 -0.025 0.000 0.810 136 L CB 0.346 42.385 42.059 -0.034 0.000 1.205 136 L HN 0.190 nan 8.230 nan 0.000 0.422 137 L N 6.246 127.452 121.223 -0.029 0.000 2.282 137 L HA 0.568 4.908 4.340 -0.001 0.000 0.288 137 L C -0.711 176.084 176.870 -0.124 0.000 1.033 137 L CA -0.884 53.929 54.840 -0.045 0.000 0.807 137 L CB 1.490 43.528 42.059 -0.035 0.000 1.209 137 L HN 0.298 nan 8.230 nan 0.000 0.423 138 V N 1.848 121.692 119.914 -0.117 0.000 2.409 138 V HA 0.161 4.281 4.120 -0.001 0.000 0.291 138 V C -0.202 175.777 176.094 -0.191 0.000 1.020 138 V CA -0.640 61.564 62.300 -0.161 0.000 0.848 138 V CB 1.409 33.137 31.823 -0.159 0.000 0.990 138 V HN 0.675 nan 8.190 nan 0.000 0.430 139 H N 3.690 122.589 119.070 -0.286 0.000 3.109 139 H HA 0.415 4.971 4.556 -0.001 0.000 0.266 139 H C 0.915 175.999 175.328 -0.408 0.000 1.334 139 H CA -0.011 55.943 56.048 -0.157 0.000 1.456 139 H CB 0.513 30.288 29.762 0.023 0.000 1.587 139 H HN 0.804 nan 8.280 nan 0.000 0.500 140 G N 5.195 113.647 108.800 -0.579 0.000 3.209 140 G HA2 0.120 4.080 3.960 -0.001 0.000 0.274 140 G HA3 0.120 4.080 3.960 -0.001 0.000 0.274 140 G C -0.554 173.833 174.900 -0.854 0.000 0.850 140 G CA -0.457 43.757 45.100 -1.478 0.000 1.907 140 G HN 0.692 nan 8.290 nan 0.000 0.591 141 E N 0.344 120.243 120.200 -0.502 0.000 2.272 141 E HA 0.342 4.692 4.350 -0.001 0.000 0.269 141 E C 0.011 176.742 176.600 0.217 0.000 0.877 141 E CA -0.942 55.460 56.400 0.003 0.000 0.755 141 E CB 2.902 32.693 29.700 0.151 0.000 1.192 141 E HN 0.246 nan 8.360 nan 0.000 0.422 142 V N 0.051 120.157 119.914 0.321 0.000 3.133 142 V HA 0.383 4.502 4.120 -0.001 0.000 0.305 142 V C 0.695 176.888 176.094 0.165 0.000 1.084 142 V CA 0.349 62.806 62.300 0.262 0.000 1.089 142 V CB 1.185 33.131 31.823 0.204 0.000 1.073 142 V HN 0.970 nan 8.190 nan 0.000 0.477 143 T N -2.182 112.455 114.554 0.139 0.000 3.209 143 T HA 0.188 4.538 4.350 -0.001 0.000 0.295 143 T C 0.505 175.249 174.700 0.072 0.000 0.977 143 T CA -0.036 62.115 62.100 0.085 0.000 0.922 143 T CB -0.744 68.152 68.868 0.047 0.000 1.152 143 T HN 0.960 nan 8.240 nan 0.000 0.527 144 H N 1.586 120.681 119.070 0.041 0.000 2.928 144 H HA 0.436 4.991 4.556 -0.001 0.000 0.338 144 H C 1.574 176.916 175.328 0.023 0.000 1.047 144 H CA 0.717 56.782 56.048 0.028 0.000 1.435 144 H CB 1.472 31.250 29.762 0.026 0.000 1.428 144 H HN 0.316 nan 8.280 nan 0.000 0.590 145 A N 4.262 126.988 122.820 -0.157 0.000 2.024 145 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 145 A C 1.735 179.409 177.584 0.149 0.000 1.164 145 A CA 1.714 53.745 52.037 -0.011 0.000 0.643 145 A CB -0.033 18.904 19.000 -0.104 0.000 0.806 145 A HN 0.719 nan 8.150 nan 0.000 0.451 146 D N -0.777 119.849 120.400 0.377 0.000 2.349 146 D HA 0.159 4.799 4.640 -0.001 0.000 0.215 146 D C 0.226 176.605 176.300 0.132 0.000 1.016 146 D CA 0.255 54.384 54.000 0.215 0.000 0.870 146 D CB 0.022 40.919 40.800 0.162 0.000 0.917 146 D HN 0.447 nan 8.370 nan 0.000 0.524 147 I N 1.220 121.879 120.570 0.147 0.000 2.325 147 I HA 0.042 4.211 4.170 -0.001 0.000 0.291 147 I C 0.376 176.545 176.117 0.087 0.000 1.019 147 I CA -0.767 60.592 61.300 0.098 0.000 1.302 147 I CB 1.074 39.135 38.000 0.101 0.000 1.401 147 I HN -0.229 nan 8.210 nan 0.000 0.485 148 D N 5.104 125.557 120.400 0.088 0.000 2.583 148 D HA -0.108 4.532 4.640 -0.001 0.000 0.232 148 D C 1.299 177.646 176.300 0.077 0.000 1.128 148 D CA 0.450 54.512 54.000 0.104 0.000 0.859 148 D CB 0.842 41.732 40.800 0.150 0.000 1.169 148 D HN 0.516 nan 8.370 nan 0.000 0.481 149 I N 3.328 123.901 120.570 0.005 0.000 2.236 149 I HA -0.313 3.857 4.170 -0.001 0.000 0.249 149 I C 1.178 177.181 176.117 -0.190 0.000 1.102 149 I CA 1.390 62.605 61.300 -0.141 0.000 1.365 149 I CB -0.050 37.777 38.000 -0.289 0.000 1.051 149 I HN 0.525 nan 8.210 nan 0.000 0.420 150 F N 0.421 120.391 119.950 0.033 0.000 2.661 150 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 150 F C 1.744 177.538 175.800 -0.011 0.000 1.137 150 F CA 0.555 58.560 58.000 0.008 0.000 1.454 150 F CB -0.240 38.772 39.000 0.019 0.000 1.103 150 F HN 0.119 nan 8.300 nan 0.000 0.577 151 D N -0.536 119.958 120.400 0.156 0.000 2.350 151 D HA 0.045 4.685 4.640 -0.001 0.000 0.213 151 D C 2.017 178.364 176.300 0.079 0.000 1.031 151 D CA 0.265 54.328 54.000 0.104 0.000 0.861 151 D CB -0.123 40.737 40.800 0.101 0.000 0.926 151 D HN 0.229 nan 8.370 nan 0.000 0.520 152 R N 0.607 121.146 120.500 0.065 0.000 2.115 152 R HA -0.076 4.263 4.340 -0.001 0.000 0.230 152 R C 1.992 178.358 176.300 0.111 0.000 1.111 152 R CA 0.837 56.987 56.100 0.085 0.000 0.976 152 R CB 0.069 30.408 30.300 0.067 0.000 0.870 152 R HN 0.259 nan 8.270 nan 0.000 0.445 153 E N 0.856 121.095 120.200 0.065 0.000 2.015 153 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 153 E C 1.992 178.685 176.600 0.154 0.000 0.991 153 E CA 1.171 57.625 56.400 0.090 0.000 0.802 153 E CB -0.065 29.629 29.700 -0.011 0.000 0.759 153 E HN 0.323 nan 8.360 nan 0.000 0.447 154 A N 1.318 124.190 122.820 0.087 0.000 1.940 154 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 154 A C 2.148 179.781 177.584 0.083 0.000 1.176 154 A CA 1.385 53.470 52.037 0.081 0.000 0.631 154 A CB -0.498 18.538 19.000 0.061 0.000 0.814 154 A HN 0.144 nan 8.150 nan 0.000 0.446 155 R N -1.688 118.869 120.500 0.096 0.000 2.092 155 R HA -0.054 4.285 4.340 -0.001 0.000 0.231 155 R C 1.883 178.227 176.300 0.073 0.000 1.119 155 R CA 1.249 57.392 56.100 0.072 0.000 0.970 155 R CB -1.097 29.250 30.300 0.078 0.000 0.864 155 R HN 0.663 nan 8.270 nan 0.000 0.440 156 F N 1.431 121.371 119.950 -0.018 0.000 2.216 156 F HA -0.116 4.411 4.527 -0.001 0.000 0.300 156 F C 2.041 177.759 175.800 -0.137 0.000 1.085 156 F CA 1.043 59.010 58.000 -0.054 0.000 1.326 156 F CB -0.091 38.893 39.000 -0.026 0.000 1.027 156 F HN -0.147 nan 8.300 nan 0.000 0.497 157 I N 0.818 121.392 120.570 0.007 0.000 2.113 157 I HA -0.328 3.842 4.170 -0.001 0.000 0.238 157 I C 2.443 178.384 176.117 -0.293 0.000 1.070 157 I CA 2.060 63.215 61.300 -0.242 0.000 1.332 157 I CB -0.718 37.137 38.000 -0.241 0.000 1.044 157 I HN 0.229 nan 8.210 nan 0.000 0.402 158 E N 0.922 121.022 120.200 -0.166 0.000 2.077 158 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 158 E C 2.040 178.547 176.600 -0.155 0.000 0.989 158 E CA 1.741 58.068 56.400 -0.122 0.000 0.800 158 E CB -0.419 29.245 29.700 -0.060 0.000 0.746 158 E HN 0.531 nan 8.360 nan 0.000 0.452 159 S N -0.353 115.230 115.700 -0.195 0.000 2.486 159 S HA 0.088 4.558 4.470 -0.001 0.000 0.220 159 S C 1.764 176.180 174.600 -0.307 0.000 1.011 159 S CA 0.445 58.526 58.200 -0.198 0.000 0.921 159 S CB 0.485 63.600 63.200 -0.142 0.000 0.785 159 S HN 0.187 nan 8.310 nan 0.000 0.517 160 V N 0.171 119.760 119.914 -0.541 0.000 3.161 160 V HA 0.283 4.403 4.120 -0.001 0.000 0.221 160 V C 2.141 177.865 176.094 -0.618 0.000 1.296 160 V CA 0.706 62.575 62.300 -0.717 0.000 1.306 160 V CB -0.393 30.606 31.823 -1.374 0.000 1.171 160 V HN 0.368 nan 8.190 nan 0.000 0.513 161 M N 1.236 120.400 119.600 -0.727 0.000 2.067 161 M HA -0.121 4.359 4.480 -0.001 0.000 0.260 161 M C 2.007 178.199 176.300 -0.180 0.000 1.069 161 M CA 2.349 57.420 55.300 -0.382 0.000 1.117 161 M CB -0.477 31.879 32.600 -0.407 0.000 1.334 161 M HN 0.384 nan 8.290 nan 0.000 0.407 162 E N -0.379 119.715 120.200 -0.177 0.000 2.051 162 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 162 E C -0.802 175.786 176.600 -0.020 0.000 0.991 162 E CA 1.813 58.218 56.400 0.008 0.000 0.799 162 E CB -1.541 28.178 29.700 0.031 0.000 0.748 162 E HN 0.329 nan 8.360 nan 0.000 0.449 163 P HA -0.132 nan 4.420 nan 0.000 0.216 163 P C 1.501 178.764 177.300 -0.063 0.000 1.150 163 P CA 0.951 64.010 63.100 -0.069 0.000 0.837 163 P CB -0.106 31.535 31.700 -0.097 0.000 0.786 164 L N -0.070 121.100 121.223 -0.089 0.000 2.017 164 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 164 L C 2.262 179.114 176.870 -0.031 0.000 1.073 164 L CA 1.914 56.713 54.840 -0.068 0.000 0.745 164 L CB -0.865 41.141 42.059 -0.089 0.000 0.894 164 L HN -0.204 nan 8.230 nan 0.000 0.432 165 R N -1.154 119.341 120.500 -0.007 0.000 2.148 165 R HA -0.077 4.263 4.340 -0.001 0.000 0.223 165 R C 2.117 178.424 176.300 0.011 0.000 1.088 165 R CA 0.858 56.969 56.100 0.020 0.000 0.985 165 R CB -0.235 30.106 30.300 0.068 0.000 0.880 165 R HN 0.482 nan 8.270 nan 0.000 0.451 166 Q N 0.152 119.955 119.800 0.006 0.000 2.230 166 Q HA -0.051 4.289 4.340 -0.001 0.000 0.202 166 Q C 1.898 177.893 176.000 -0.009 0.000 0.963 166 Q CA 1.068 56.872 55.803 0.001 0.000 0.866 166 Q CB 0.017 28.755 28.738 -0.000 0.000 0.931 166 Q HN 0.302 nan 8.270 nan 0.000 0.452 167 R N -0.078 120.412 120.500 -0.016 0.000 2.062 167 R HA 0.059 4.399 4.340 -0.001 0.000 0.226 167 R C 0.294 176.583 176.300 -0.019 0.000 1.125 167 R CA 0.543 56.631 56.100 -0.020 0.000 0.966 167 R CB 0.212 30.496 30.300 -0.027 0.000 0.861 167 R HN 0.096 nan 8.270 nan 0.000 0.433 168 L N 1.430 122.641 121.223 -0.020 0.000 2.504 168 L HA 0.165 4.505 4.340 -0.001 0.000 0.249 168 L C 1.188 178.048 176.870 -0.016 0.000 1.120 168 L CA -0.155 54.672 54.840 -0.022 0.000 0.997 168 L CB 1.432 43.475 42.059 -0.028 0.000 1.349 168 L HN 0.124 nan 8.230 nan 0.000 0.439 169 T N -2.629 111.916 114.554 -0.015 0.000 2.929 169 T HA -0.125 4.225 4.350 -0.001 0.000 0.271 169 T C 1.475 176.166 174.700 -0.015 0.000 1.085 169 T CA 1.106 63.200 62.100 -0.011 0.000 1.125 169 T CB 0.112 68.973 68.868 -0.011 0.000 0.874 169 T HN 0.458 nan 8.240 nan 0.000 0.494 170 A N 0.067 122.873 122.820 -0.024 0.000 2.348 170 A HA 0.569 4.889 4.320 -0.001 0.000 0.224 170 A C 0.687 178.244 177.584 -0.044 0.000 1.227 170 A CA -0.532 51.485 52.037 -0.034 0.000 0.885 170 A CB -0.179 18.798 19.000 -0.039 0.000 0.933 170 A HN 0.455 nan 8.150 nan 0.000 0.506 171 L N 1.160 122.362 121.223 -0.035 0.000 2.410 171 L HA 0.222 4.562 4.340 -0.001 0.000 0.273 171 L C -0.052 176.806 176.870 -0.020 0.000 1.144 171 L CA 0.371 55.187 54.840 -0.040 0.000 0.863 171 L CB 0.306 42.346 42.059 -0.032 0.000 1.140 171 L HN 0.151 nan 8.230 nan 0.000 0.463 172 K N 4.389 124.763 120.400 -0.044 0.000 2.227 172 K HA 0.537 4.857 4.320 -0.001 0.000 0.280 172 K C -1.188 175.470 176.600 0.096 0.000 1.041 172 K CA -0.543 55.743 56.287 -0.002 0.000 0.905 172 K CB 1.412 33.779 32.500 -0.222 0.000 1.068 172 K HN 0.408 nan 8.250 nan 0.000 0.470 173 V N 3.597 123.648 119.914 0.228 0.000 2.531 173 V HA 0.236 4.355 4.120 -0.001 0.000 0.301 173 V C -0.503 175.665 176.094 0.124 0.000 1.034 173 V CA -1.038 61.347 62.300 0.142 0.000 0.865 173 V CB 1.947 33.818 31.823 0.081 0.000 0.995 173 V HN 0.438 nan 8.190 nan 0.000 0.424 174 V N 4.991 124.938 119.914 0.057 0.000 2.350 174 V HA 0.347 4.467 4.120 -0.001 0.000 0.276 174 V C -0.142 175.971 176.094 0.032 0.000 1.028 174 V CA -0.332 61.941 62.300 -0.044 0.000 0.860 174 V CB 1.286 33.109 31.823 -0.000 0.000 0.990 174 V HN 0.790 nan 8.190 nan 0.000 0.453 175 F N 4.879 124.753 119.950 -0.127 0.000 2.494 175 F HA 0.246 4.773 4.527 -0.001 0.000 0.351 175 F C 1.043 176.727 175.800 -0.194 0.000 1.205 175 F CA -0.711 57.220 58.000 -0.116 0.000 1.125 175 F CB 0.305 39.280 39.000 -0.042 0.000 1.268 175 F HN 0.559 nan 8.300 nan 0.000 0.593 176 E N 3.964 124.195 120.200 0.051 0.000 2.408 176 E HA -0.061 4.288 4.350 -0.001 0.000 0.259 176 E C 0.164 176.513 176.600 -0.418 0.000 1.110 176 E CA -0.105 56.167 56.400 -0.214 0.000 0.929 176 E CB 0.178 29.710 29.700 -0.280 0.000 0.971 176 E HN 0.700 nan 8.360 nan 0.000 0.438 177 H N -1.226 117.779 119.070 -0.109 0.000 2.000 177 H HA -0.214 4.342 4.556 -0.000 0.000 0.321 177 H C 0.051 175.172 175.328 -0.345 0.000 0.878 177 H CA 0.412 56.328 56.048 -0.220 0.000 1.061 177 H CB -2.468 27.139 29.762 -0.258 0.000 1.579 177 H HN 0.425 nan 8.280 nan 0.000 0.316 178 I N -1.488 118.941 120.570 -0.235 0.000 2.638 178 I HA 0.395 4.564 4.170 -0.001 0.000 0.286 178 I C 1.011 176.904 176.117 -0.374 0.000 1.088 178 I CA 0.121 61.170 61.300 -0.418 0.000 1.397 178 I CB 1.594 39.243 38.000 -0.584 0.000 1.414 178 I HN 0.529 nan 8.210 nan 0.000 0.566 179 T N -0.317 114.006 114.554 -0.385 0.000 3.087 179 T HA 0.205 4.555 4.350 -0.001 0.000 0.283 179 T C 0.516 175.111 174.700 -0.175 0.000 0.956 179 T CA 0.360 62.249 62.100 -0.351 0.000 0.894 179 T CB -0.298 68.284 68.868 -0.476 0.000 1.160 179 T HN 0.890 nan 8.240 nan 0.000 0.532 180 T N -0.986 113.465 114.554 -0.171 0.000 2.907 180 T HA 0.514 4.864 4.350 -0.001 0.000 0.292 180 T C 0.748 175.512 174.700 0.106 0.000 1.043 180 T CA -0.850 61.207 62.100 -0.072 0.000 1.003 180 T CB 2.841 71.586 68.868 -0.204 0.000 1.084 180 T HN 0.025 nan 8.240 nan 0.000 0.483 181 K N 1.047 121.675 120.400 0.379 0.000 2.113 181 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 181 K C 1.068 177.724 176.600 0.092 0.000 1.047 181 K CA 2.345 58.720 56.287 0.148 0.000 0.928 181 K CB -0.455 32.086 32.500 0.068 0.000 0.716 181 K HN 0.725 nan 8.250 nan 0.000 0.446 182 D N 0.219 120.697 120.400 0.130 0.000 2.104 182 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 182 D C 1.819 178.167 176.300 0.080 0.000 0.994 182 D CA 1.767 55.824 54.000 0.095 0.000 0.830 182 D CB -0.105 40.749 40.800 0.090 0.000 0.959 182 D HN 0.399 nan 8.370 nan 0.000 0.452 183 A N 0.599 123.415 122.820 -0.007 0.000 1.929 183 A HA 0.169 4.489 4.320 -0.001 0.000 0.216 183 A C 2.224 179.763 177.584 -0.075 0.000 1.176 183 A CA 1.494 53.474 52.037 -0.095 0.000 0.628 183 A CB -0.766 17.920 19.000 -0.524 0.000 0.816 183 A HN 0.224 nan 8.150 nan 0.000 0.444 184 A N 0.463 123.226 122.820 -0.095 0.000 1.877 184 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 184 A C 1.739 179.253 177.584 -0.115 0.000 1.186 184 A CA 1.932 53.899 52.037 -0.116 0.000 0.620 184 A CB -0.573 18.371 19.000 -0.093 0.000 0.822 184 A HN 0.448 nan 8.150 nan 0.000 0.443 185 D N -1.866 118.508 120.400 -0.044 0.000 2.144 185 D HA -0.126 4.514 4.640 -0.001 0.000 0.200 185 D C 1.665 177.960 176.300 -0.009 0.000 0.978 185 D CA 1.351 55.326 54.000 -0.042 0.000 0.833 185 D CB -0.459 40.343 40.800 0.004 0.000 0.961 185 D HN 0.602 nan 8.370 nan 0.000 0.470 186 Y N 1.498 121.779 120.300 -0.031 0.000 2.181 186 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 186 Y C 2.169 178.076 175.900 0.012 0.000 1.146 186 Y CA 1.175 59.291 58.100 0.027 0.000 1.164 186 Y CB -0.194 38.341 38.460 0.126 0.000 0.982 186 Y HN -0.208 nan 8.280 nan 0.000 0.515 187 V N 0.641 120.568 119.914 0.021 0.000 2.407 187 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 187 V C 2.517 178.433 176.094 -0.296 0.000 1.041 187 V CA 1.978 64.237 62.300 -0.068 0.000 1.040 187 V CB -0.677 31.142 31.823 -0.006 0.000 0.671 187 V HN 0.299 nan 8.190 nan 0.000 0.455 188 R N 0.382 120.580 120.500 -0.502 0.000 2.091 188 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 188 R C 1.596 177.698 176.300 -0.331 0.000 1.136 188 R CA 2.101 57.748 56.100 -0.755 0.000 0.959 188 R CB -0.290 29.681 30.300 -0.549 0.000 0.856 188 R HN 0.485 nan 8.270 nan 0.000 0.437 189 D N -0.353 119.920 120.400 -0.213 0.000 2.340 189 D HA 0.067 4.706 4.640 -0.001 0.000 0.220 189 D C 0.622 176.834 176.300 -0.146 0.000 1.039 189 D CA 0.430 54.349 54.000 -0.136 0.000 0.866 189 D CB 0.105 40.838 40.800 -0.111 0.000 0.913 189 D HN 0.324 nan 8.370 nan 0.000 0.523 190 G N 0.811 109.506 108.800 -0.176 0.000 2.621 190 G HA2 0.217 4.177 3.960 -0.001 0.000 0.271 190 G HA3 0.217 4.177 3.960 -0.001 0.000 0.271 190 G C 0.525 175.414 174.900 -0.019 0.000 1.236 190 G CA -0.470 44.533 45.100 -0.161 0.000 0.958 190 G HN 0.179 nan 8.290 nan 0.000 0.512 191 N N -1.955 116.739 118.700 -0.009 0.000 2.476 191 N HA 0.118 4.857 4.740 -0.001 0.000 0.287 191 N C 1.059 176.618 175.510 0.082 0.000 1.262 191 N CA -0.106 52.964 53.050 0.033 0.000 0.980 191 N CB 0.455 38.950 38.487 0.013 0.000 1.163 191 N HN 0.643 nan 8.380 nan 0.000 0.592 192 E N -1.129 119.115 120.200 0.073 0.000 2.401 192 E HA -0.113 4.236 4.350 -0.001 0.000 0.199 192 E C 0.740 177.443 176.600 0.171 0.000 1.023 192 E CA 1.000 57.460 56.400 0.099 0.000 0.859 192 E CB -0.292 29.432 29.700 0.041 0.000 0.780 192 E HN 0.504 nan 8.360 nan 0.000 0.523 193 R N 0.203 120.791 120.500 0.147 0.000 2.388 193 R HA 0.275 4.615 4.340 -0.001 0.000 0.247 193 R C -0.550 175.946 176.300 0.326 0.000 0.931 193 R CA -0.230 55.981 56.100 0.185 0.000 1.082 193 R CB 0.334 30.666 30.300 0.055 0.000 1.135 193 R HN 0.096 nan 8.270 nan 0.000 0.525 194 L N 0.109 121.497 121.223 0.275 0.000 2.381 194 L HA 0.713 5.053 4.340 -0.001 0.000 0.274 194 L C -1.044 175.821 176.870 -0.007 0.000 0.988 194 L CA -0.589 54.340 54.840 0.148 0.000 0.824 194 L CB 1.640 43.754 42.059 0.092 0.000 1.263 194 L HN 0.017 nan 8.230 nan 0.000 0.410 195 A N 3.647 126.279 122.820 -0.314 0.000 2.483 195 A HA 1.067 5.387 4.320 -0.001 0.000 0.286 195 A C -1.353 176.026 177.584 -0.342 0.000 1.207 195 A CA -0.129 51.603 52.037 -0.509 0.000 0.764 195 A CB 1.594 19.826 19.000 -1.281 0.000 1.341 195 A HN 1.363 nan 8.150 nan 0.000 0.428 196 A N -0.585 121.946 122.820 -0.482 0.000 2.594 196 A HA 0.827 5.146 4.320 -0.001 0.000 0.295 196 A C -0.329 176.873 177.584 -0.637 0.000 1.071 196 A CA 0.176 51.987 52.037 -0.377 0.000 0.685 196 A CB 1.000 19.888 19.000 -0.187 0.000 1.285 196 A HN 1.988 nan 8.150 nan 0.000 0.405 197 T N -0.895 113.424 114.554 -0.392 0.000 2.940 197 T HA 0.832 5.181 4.350 -0.001 0.000 0.288 197 T C -0.420 174.251 174.700 -0.049 0.000 1.033 197 T CA -0.561 61.385 62.100 -0.258 0.000 1.033 197 T CB 1.028 69.859 68.868 -0.061 0.000 1.079 197 T HN 0.589 nan 8.240 nan 0.000 0.496 198 I N 1.947 122.601 120.570 0.140 0.000 2.569 198 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 198 I C 0.662 177.043 176.117 0.441 0.000 1.088 198 I CA -1.045 60.404 61.300 0.249 0.000 1.047 198 I CB 2.662 40.833 38.000 0.286 0.000 1.237 198 I HN 0.970 nan 8.210 nan 0.000 0.421 199 T N 2.053 116.817 114.554 0.349 0.000 2.828 199 T HA 0.310 4.660 4.350 -0.001 0.000 0.290 199 T C -1.695 173.103 174.700 0.162 0.000 1.019 199 T CA -1.417 60.861 62.100 0.296 0.000 1.031 199 T CB 1.270 70.234 68.868 0.159 0.000 1.001 199 T HN 0.381 nan 8.240 nan 0.000 0.531 200 P HA -0.166 nan 4.420 nan 0.000 0.216 200 P C 1.786 178.961 177.300 -0.209 0.000 1.153 200 P CA 1.206 64.039 63.100 -0.445 0.000 0.844 200 P CB -0.038 31.293 31.700 -0.615 0.000 0.787 201 Q N 0.401 120.036 119.800 -0.276 0.000 2.124 201 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 201 Q C 1.669 177.611 176.000 -0.097 0.000 0.977 201 Q CA 1.785 57.504 55.803 -0.139 0.000 0.850 201 Q CB -1.673 26.872 28.738 -0.322 0.000 0.901 201 Q HN 0.410 nan 8.270 nan 0.000 0.429 202 H N 0.241 119.321 119.070 0.016 0.000 2.524 202 H HA 0.151 4.707 4.556 -0.001 0.000 0.282 202 H C 1.902 177.245 175.328 0.025 0.000 1.016 202 H CA 0.884 56.957 56.048 0.042 0.000 1.270 202 H CB 0.246 30.020 29.762 0.019 0.000 1.394 202 H HN 0.133 nan 8.280 nan 0.000 0.568 203 L N -0.498 120.768 121.223 0.072 0.000 2.202 203 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 203 L C 1.874 178.677 176.870 -0.112 0.000 1.083 203 L CA 0.655 55.491 54.840 -0.008 0.000 0.790 203 L CB -0.050 42.007 42.059 -0.004 0.000 0.942 203 L HN 0.337 nan 8.230 nan 0.000 0.452 204 M N -1.428 118.018 119.600 -0.256 0.000 2.388 204 M HA 0.120 4.599 4.480 -0.001 0.000 0.265 204 M C 0.070 175.945 176.300 -0.707 0.000 1.088 204 M CA 1.184 56.129 55.300 -0.591 0.000 1.134 204 M CB 0.136 32.106 32.600 -1.050 0.000 1.384 204 M HN -0.041 nan 8.290 nan 0.000 0.447 205 F N 0.373 120.280 119.950 -0.073 0.000 2.620 205 F HA 0.367 4.894 4.527 -0.000 0.000 0.320 205 F C -0.087 175.815 175.800 0.171 0.000 1.069 205 F CA -1.366 56.565 58.000 -0.115 0.000 0.953 205 F CB 1.543 40.457 39.000 -0.143 0.000 1.322 205 F HN 0.045 nan 8.300 nan 0.000 0.479 206 N N -0.847 118.246 118.700 0.656 0.000 2.966 206 N HA 0.385 5.125 4.740 -0.001 0.000 0.314 206 N C 0.327 176.040 175.510 0.338 0.000 1.397 206 N CA -1.059 52.229 53.050 0.398 0.000 0.776 206 N CB 0.813 39.464 38.487 0.274 0.000 1.576 206 N HN 0.573 nan 8.380 nan 0.000 0.592 207 R N -0.705 119.931 120.500 0.227 0.000 2.152 207 R HA -0.041 4.299 4.340 -0.001 0.000 0.232 207 R C 0.427 176.785 176.300 0.097 0.000 1.117 207 R CA 1.293 57.506 56.100 0.189 0.000 0.981 207 R CB -0.821 29.596 30.300 0.195 0.000 0.870 207 R HN 0.433 nan 8.270 nan 0.000 0.451 208 N N 1.092 119.802 118.700 0.018 0.000 2.149 208 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 208 N C 1.287 176.719 175.510 -0.130 0.000 1.019 208 N CA 1.526 54.521 53.050 -0.092 0.000 0.857 208 N CB -0.339 38.037 38.487 -0.185 0.000 0.997 208 N HN 0.526 nan 8.380 nan 0.000 0.426 209 H N -1.049 118.025 119.070 0.006 0.000 2.457 209 H HA 0.077 4.633 4.556 -0.000 0.000 0.294 209 H C 1.898 177.145 175.328 -0.135 0.000 1.064 209 H CA 1.012 56.998 56.048 -0.104 0.000 1.330 209 H CB 0.063 29.677 29.762 -0.246 0.000 1.395 209 H HN 0.195 nan 8.280 nan 0.000 0.541 210 M N -0.231 119.400 119.600 0.052 0.000 2.476 210 M HA 0.049 4.528 4.480 -0.001 0.000 0.262 210 M C 0.538 176.856 176.300 0.030 0.000 1.111 210 M CA 1.290 56.614 55.300 0.041 0.000 1.127 210 M CB 0.558 33.222 32.600 0.107 0.000 1.376 210 M HN 0.251 nan 8.290 nan 0.000 0.465 211 L N -1.026 120.211 121.223 0.023 0.000 2.840 211 L HA 0.274 4.614 4.340 -0.001 0.000 0.249 211 L C -0.036 176.829 176.870 -0.010 0.000 1.119 211 L CA -0.464 54.385 54.840 0.014 0.000 0.930 211 L CB 1.215 43.296 42.059 0.037 0.000 1.295 211 L HN -0.159 nan 8.230 nan 0.000 0.534 212 V N 1.377 121.273 119.914 -0.029 0.000 2.461 212 V HA 0.448 4.568 4.120 -0.001 0.000 0.275 212 V C 1.256 177.332 176.094 -0.030 0.000 1.047 212 V CA 0.627 62.904 62.300 -0.037 0.000 0.955 212 V CB 0.558 32.344 31.823 -0.061 0.000 0.988 212 V HN 0.554 nan 8.190 nan 0.000 0.471 213 G N 3.472 112.259 108.800 -0.023 0.000 2.179 213 G HA2 0.104 4.064 3.960 -0.001 0.000 0.260 213 G HA3 0.104 4.064 3.960 -0.001 0.000 0.260 213 G C 0.551 175.442 174.900 -0.015 0.000 0.977 213 G CA -0.091 44.999 45.100 -0.018 0.000 0.641 213 G HN 2.074 nan 8.290 nan 0.000 0.533 214 G N -2.533 106.257 108.800 -0.016 0.000 2.352 214 G HA2 0.490 4.450 3.960 -0.001 0.000 0.303 214 G HA3 0.490 4.450 3.960 -0.001 0.000 0.303 214 G C -0.815 174.074 174.900 -0.018 0.000 1.593 214 G CA 0.253 45.343 45.100 -0.016 0.000 0.963 214 G HN 1.617 nan 8.290 nan 0.000 0.685 215 V N 1.340 121.240 119.914 -0.024 0.000 2.498 215 V HA 0.736 4.856 4.120 -0.001 0.000 0.279 215 V C 0.286 176.359 176.094 -0.035 0.000 1.048 215 V CA -0.562 61.720 62.300 -0.030 0.000 0.967 215 V CB 0.762 32.556 31.823 -0.048 0.000 0.988 215 V HN 0.665 nan 8.190 nan 0.000 0.473 216 R N 7.758 128.243 120.500 -0.024 0.000 2.312 216 R HA 0.361 4.700 4.340 -0.001 0.000 0.310 216 R C -1.964 174.320 176.300 -0.026 0.000 1.064 216 R CA -1.684 54.404 56.100 -0.020 0.000 0.983 216 R CB 1.347 31.642 30.300 -0.009 0.000 1.139 216 R HN 0.577 nan 8.270 nan 0.000 0.536 217 P HA -0.157 nan 4.420 nan 0.000 0.222 217 P C 0.492 177.729 177.300 -0.105 0.000 1.147 217 P CA 1.158 64.170 63.100 -0.147 0.000 0.790 217 P CB 0.232 31.754 31.700 -0.297 0.000 0.780 218 H N -0.671 118.455 119.070 0.093 0.000 2.546 218 H HA 0.134 4.690 4.556 -0.000 0.000 0.277 218 H C 1.705 177.137 175.328 0.173 0.000 1.004 218 H CA 0.691 56.816 56.048 0.129 0.000 1.231 218 H CB -0.177 29.644 29.762 0.098 0.000 1.382 218 H HN 0.233 nan 8.280 nan 0.000 0.580 219 L N -0.171 121.171 121.223 0.199 0.000 2.607 219 L HA 0.043 4.382 4.340 -0.001 0.000 0.228 219 L C 0.225 177.179 176.870 0.140 0.000 1.123 219 L CA -0.193 54.747 54.840 0.167 0.000 0.890 219 L CB -0.060 42.033 42.059 0.057 0.000 1.103 219 L HN 0.083 nan 8.230 nan 0.000 0.468 220 Y N 2.673 122.983 120.300 0.017 0.000 2.436 220 Y HA 0.352 4.901 4.550 -0.000 0.000 0.343 220 Y C 0.134 176.034 175.900 0.000 0.000 1.008 220 Y CA -1.386 56.709 58.100 -0.008 0.000 1.241 220 Y CB 0.398 38.831 38.460 -0.045 0.000 1.153 220 Y HN 0.232 nan 8.280 nan 0.000 0.521 221 C N 5.603 124.585 119.300 -0.530 0.000 3.321 221 C HA 0.793 5.253 4.460 -0.001 0.000 0.329 221 C C -1.534 173.196 174.990 -0.433 0.000 1.394 221 C CA -1.579 57.172 59.018 -0.445 0.000 1.291 221 C CB 0.821 28.447 27.740 -0.190 0.000 1.606 221 C HN 0.834 nan 8.230 nan 0.000 0.463 222 L N 1.249 122.298 121.223 -0.290 0.000 2.342 222 L HA 0.648 4.988 4.340 -0.001 0.000 0.271 222 L C -2.318 174.401 176.870 -0.251 0.000 1.008 222 L CA -1.825 52.896 54.840 -0.199 0.000 0.818 222 L CB 1.865 43.856 42.059 -0.114 0.000 1.296 222 L HN 0.470 nan 8.230 nan 0.000 0.427 223 P HA 0.088 nan 4.420 nan 0.000 0.269 223 P C -0.302 176.950 177.300 -0.081 0.000 1.215 223 P CA -0.220 62.749 63.100 -0.217 0.000 0.780 223 P CB 0.634 32.150 31.700 -0.306 0.000 0.898 224 I N 2.378 122.887 120.570 -0.103 0.000 2.752 224 I HA -0.054 4.115 4.170 -0.001 0.000 0.287 224 I C 0.254 176.457 176.117 0.144 0.000 1.188 224 I CA 0.045 61.316 61.300 -0.049 0.000 1.427 224 I CB 0.158 38.012 38.000 -0.244 0.000 1.365 224 I HN 0.172 nan 8.210 nan 0.000 0.585 225 L N 8.171 129.535 121.223 0.235 0.000 2.559 225 L HA -0.013 4.326 4.340 -0.001 0.000 0.282 225 L C 0.438 177.533 176.870 0.376 0.000 1.232 225 L CA 0.429 55.459 54.840 0.317 0.000 0.885 225 L CB -0.195 42.014 42.059 0.250 0.000 1.131 225 L HN 0.589 nan 8.230 nan 0.000 0.498 226 K N 3.318 123.909 120.400 0.318 0.000 2.450 226 K HA 0.428 4.748 4.320 -0.001 0.000 0.248 226 K C -0.219 176.524 176.600 0.239 0.000 1.056 226 K CA -0.900 55.561 56.287 0.290 0.000 0.974 226 K CB 0.592 33.156 32.500 0.107 0.000 1.334 226 K HN 0.474 nan 8.250 nan 0.000 0.516 227 R N 1.148 121.784 120.500 0.226 0.000 2.707 227 R HA 0.020 4.359 4.340 -0.001 0.000 0.270 227 R C 1.010 177.401 176.300 0.151 0.000 1.083 227 R CA 0.103 56.284 56.100 0.136 0.000 1.182 227 R CB 0.278 30.625 30.300 0.078 0.000 1.084 227 R HN 0.684 nan 8.270 nan 0.000 0.528 228 N N 2.559 121.304 118.700 0.074 0.000 2.205 228 N HA -0.178 4.562 4.740 -0.001 0.000 0.186 228 N C 1.761 177.282 175.510 0.018 0.000 1.015 228 N CA 1.714 54.804 53.050 0.068 0.000 0.862 228 N CB -0.212 38.300 38.487 0.042 0.000 0.986 228 N HN 0.729 nan 8.380 nan 0.000 0.429 229 I N -1.536 118.995 120.570 -0.065 0.000 2.361 229 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 229 I C 1.810 177.815 176.117 -0.187 0.000 1.133 229 I CA 1.256 62.465 61.300 -0.152 0.000 1.413 229 I CB -0.800 37.053 38.000 -0.245 0.000 1.073 229 I HN 0.122 nan 8.210 nan 0.000 0.424 230 H N 1.190 120.271 119.070 0.019 0.000 2.326 230 H HA -0.155 4.401 4.556 -0.001 0.000 0.301 230 H C 2.242 177.581 175.328 0.019 0.000 1.081 230 H CA 2.021 58.078 56.048 0.016 0.000 1.334 230 H CB -0.433 29.349 29.762 0.034 0.000 1.385 230 H HN 0.545 nan 8.280 nan 0.000 0.504 231 Q N 0.659 120.557 119.800 0.163 0.000 2.077 231 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 231 Q C 2.040 178.068 176.000 0.046 0.000 0.989 231 Q CA 1.439 57.310 55.803 0.114 0.000 0.853 231 Q CB 0.232 29.052 28.738 0.136 0.000 0.907 231 Q HN 0.379 nan 8.270 nan 0.000 0.418 232 Q N -0.133 119.681 119.800 0.023 0.000 2.084 232 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 232 Q C 2.031 178.015 176.000 -0.027 0.000 0.978 232 Q CA 1.438 57.235 55.803 -0.011 0.000 0.844 232 Q CB -0.600 28.126 28.738 -0.020 0.000 0.898 232 Q HN 0.497 nan 8.270 nan 0.000 0.426 233 A N 1.095 123.901 122.820 -0.024 0.000 1.892 233 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 233 A C 2.296 179.856 177.584 -0.040 0.000 1.188 233 A CA 1.468 53.485 52.037 -0.032 0.000 0.631 233 A CB -0.850 18.140 19.000 -0.016 0.000 0.822 233 A HN 0.333 nan 8.150 nan 0.000 0.447 234 L N -1.325 119.887 121.223 -0.020 0.000 2.046 234 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 234 L C 2.874 179.705 176.870 -0.066 0.000 1.077 234 L CA 1.637 56.458 54.840 -0.031 0.000 0.747 234 L CB -0.520 41.542 42.059 0.004 0.000 0.896 234 L HN 0.343 nan 8.230 nan 0.000 0.432 235 R N 0.184 120.640 120.500 -0.074 0.000 2.081 235 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 235 R C 2.182 178.394 176.300 -0.147 0.000 1.131 235 R CA 1.468 57.487 56.100 -0.135 0.000 0.960 235 R CB -0.298 29.938 30.300 -0.106 0.000 0.856 235 R HN 0.453 nan 8.270 nan 0.000 0.436 236 E N 0.547 120.689 120.200 -0.095 0.000 2.153 236 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 236 E C 1.863 178.414 176.600 -0.082 0.000 0.988 236 E CA 0.800 57.152 56.400 -0.080 0.000 0.811 236 E CB -0.080 29.585 29.700 -0.059 0.000 0.746 236 E HN 0.112 nan 8.360 nan 0.000 0.466 237 L N 1.045 122.217 121.223 -0.086 0.000 2.005 237 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 237 L C 2.459 179.315 176.870 -0.023 0.000 1.072 237 L CA 1.500 56.297 54.840 -0.071 0.000 0.744 237 L CB -0.526 41.479 42.059 -0.089 0.000 0.895 237 L HN 0.135 nan 8.230 nan 0.000 0.433 238 V N -2.387 117.473 119.914 -0.091 0.000 2.515 238 V HA -0.110 4.010 4.120 -0.001 0.000 0.250 238 V C 2.420 178.409 176.094 -0.174 0.000 1.058 238 V CA 1.471 63.685 62.300 -0.142 0.000 1.064 238 V CB -1.843 29.697 31.823 -0.472 0.000 0.675 238 V HN 0.418 nan 8.190 nan 0.000 0.461 239 A N 1.531 124.218 122.820 -0.222 0.000 2.014 239 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 239 A C 2.528 180.123 177.584 0.018 0.000 1.163 239 A CA 1.811 53.790 52.037 -0.097 0.000 0.652 239 A CB -0.857 18.078 19.000 -0.109 0.000 0.808 239 A HN 0.940 nan 8.150 nan 0.000 0.449 240 S N -1.340 114.338 115.700 -0.036 0.000 2.419 240 S HA 0.197 4.667 4.470 -0.001 0.000 0.233 240 S C 1.674 176.147 174.600 -0.210 0.000 1.016 240 S CA 1.476 59.651 58.200 -0.041 0.000 0.974 240 S CB -0.670 62.530 63.200 0.001 0.000 0.786 240 S HN 1.935 nan 8.310 nan 0.000 0.492 241 G N 0.256 108.822 108.800 -0.391 0.000 2.176 241 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.253 241 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.253 241 G C -0.050 174.778 174.900 -0.120 0.000 0.979 241 G CA -0.036 44.681 45.100 -0.639 0.000 0.641 241 G HN 0.708 nan 8.290 nan 0.000 0.530 242 F N 2.701 122.587 119.950 -0.106 0.000 2.604 242 F HA 0.243 4.770 4.527 -0.000 0.000 0.393 242 F C 1.283 177.101 175.800 0.029 0.000 1.043 242 F CA 0.468 58.452 58.000 -0.028 0.000 1.227 242 F CB 0.619 39.607 39.000 -0.021 0.000 1.016 242 F HN 0.235 nan 8.300 nan 0.000 0.556 243 N N 4.991 123.281 118.700 -0.682 0.000 2.230 243 N HA 0.037 4.777 4.740 -0.001 0.000 0.202 243 N C 0.340 175.596 175.510 -0.424 0.000 1.119 243 N CA 0.186 53.006 53.050 -0.383 0.000 0.851 243 N CB -0.090 38.266 38.487 -0.218 0.000 0.990 243 N HN 0.725 nan 8.380 nan 0.000 0.497 244 R N 0.539 120.499 120.500 -0.899 0.000 2.633 244 R HA 0.220 4.560 4.340 -0.001 0.000 0.348 244 R C -0.279 175.932 176.300 -0.149 0.000 1.100 244 R CA -0.223 55.633 56.100 -0.406 0.000 1.068 244 R CB 0.873 30.963 30.300 -0.351 0.000 1.351 244 R HN 0.155 nan 8.270 nan 0.000 0.575 245 V N -1.231 118.679 119.914 -0.006 0.000 2.581 245 V HA 0.782 4.902 4.120 -0.001 0.000 0.303 245 V C -0.527 175.580 176.094 0.021 0.000 1.041 245 V CA -1.011 61.284 62.300 -0.009 0.000 0.907 245 V CB 1.008 33.010 31.823 0.297 0.000 0.994 245 V HN 0.153 nan 8.190 nan 0.000 0.442 246 F N 1.507 121.322 119.950 -0.225 0.000 2.685 246 F HA 0.681 5.208 4.527 -0.000 0.000 0.315 246 F C -0.802 174.447 175.800 -0.918 0.000 1.126 246 F CA -1.554 56.017 58.000 -0.715 0.000 0.950 246 F CB 1.701 40.412 39.000 -0.482 0.000 1.360 246 F HN 0.667 nan 8.300 nan 0.000 0.469 247 L N 1.868 122.499 121.223 -0.987 0.000 2.534 247 L HA 0.564 4.904 4.340 -0.001 0.000 0.271 247 L C -0.027 176.908 176.870 0.109 0.000 1.178 247 L CA 0.389 54.874 54.840 -0.591 0.000 0.907 247 L CB 0.092 41.892 42.059 -0.431 0.000 1.164 247 L HN 0.972 nan 8.230 nan 0.000 0.482 248 G N 1.905 110.822 108.800 0.195 0.000 2.704 248 G HA2 0.286 4.246 3.960 -0.001 0.000 0.279 248 G HA3 0.286 4.246 3.960 -0.001 0.000 0.279 248 G C 0.579 175.636 174.900 0.262 0.000 1.510 248 G CA 0.251 45.510 45.100 0.264 0.000 1.144 248 G HN 0.728 nan 8.290 nan 0.000 0.564 249 T N -0.314 114.368 114.554 0.213 0.000 2.833 249 T HA -0.073 4.277 4.350 -0.001 0.000 0.269 249 T C 1.259 176.017 174.700 0.096 0.000 1.054 249 T CA 1.340 63.542 62.100 0.171 0.000 1.135 249 T CB -0.187 68.727 68.868 0.077 0.000 0.869 249 T HN 0.634 nan 8.240 nan 0.000 0.466 250 D N 0.835 121.308 120.400 0.123 0.000 2.882 250 D HA -0.171 4.469 4.640 -0.001 0.000 0.229 250 D C -0.077 176.368 176.300 0.242 0.000 1.167 250 D CA 0.754 54.869 54.000 0.192 0.000 0.759 250 D CB -1.843 38.969 40.800 0.020 0.000 1.088 250 D HN 0.588 nan 8.370 nan 0.000 0.425 251 S N -0.516 115.297 115.700 0.188 0.000 2.626 251 S HA 0.349 4.819 4.470 -0.001 0.000 0.303 251 S C 0.211 175.000 174.600 0.316 0.000 1.256 251 S CA 0.610 58.931 58.200 0.201 0.000 1.069 251 S CB 0.247 63.558 63.200 0.184 0.000 0.807 251 S HN 0.687 nan 8.310 nan 0.000 0.500 252 A N 7.154 130.121 122.820 0.245 0.000 3.156 252 A HA 0.502 4.821 4.320 -0.001 0.000 0.311 252 A C -2.856 174.716 177.584 -0.020 0.000 1.129 252 A CA -1.196 50.903 52.037 0.102 0.000 0.809 252 A CB 0.908 19.922 19.000 0.023 0.000 1.257 252 A HN 0.630 nan 8.150 nan 0.000 0.491 253 P HA 0.357 nan 4.420 nan 0.000 0.280 253 P C -0.945 176.085 177.300 -0.449 0.000 1.244 253 P CA 0.461 63.415 63.100 -0.243 0.000 0.784 253 P CB 0.826 32.186 31.700 -0.567 0.000 0.913 254 H N 0.225 119.282 119.070 -0.021 0.000 2.851 254 H HA 0.427 4.982 4.556 -0.000 0.000 0.372 254 H C -0.034 175.296 175.328 0.002 0.000 1.158 254 H CA -0.776 55.270 56.048 -0.002 0.000 1.159 254 H CB 2.335 32.118 29.762 0.035 0.000 1.757 254 H HN 0.499 nan 8.280 nan 0.000 0.546 255 A N 1.673 124.567 122.820 0.122 0.000 2.507 255 A HA -0.015 4.305 4.320 -0.001 0.000 0.235 255 A C 1.783 179.435 177.584 0.114 0.000 1.070 255 A CA 0.186 52.277 52.037 0.090 0.000 0.768 255 A CB 0.190 19.244 19.000 0.090 0.000 1.011 255 A HN 0.935 nan 8.150 nan 0.000 0.502 256 R N 0.196 120.740 120.500 0.074 0.000 2.103 256 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 256 R C 1.099 177.348 176.300 -0.085 0.000 1.142 256 R CA 2.421 58.525 56.100 0.008 0.000 0.960 256 R CB -0.334 29.888 30.300 -0.130 0.000 0.858 256 R HN 0.946 nan 8.270 nan 0.000 0.439 257 H N -0.831 118.284 119.070 0.074 0.000 2.539 257 H HA 0.185 4.740 4.556 -0.000 0.000 0.267 257 H C 1.578 176.920 175.328 0.024 0.000 0.982 257 H CA 0.146 56.219 56.048 0.043 0.000 1.146 257 H CB 0.448 30.229 29.762 0.031 0.000 1.382 257 H HN 0.109 nan 8.280 nan 0.000 0.577 258 R N 0.227 120.794 120.500 0.113 0.000 2.173 258 R HA 0.035 4.375 4.340 -0.001 0.000 0.208 258 R C 1.344 177.636 176.300 -0.013 0.000 1.035 258 R CA 0.443 56.573 56.100 0.050 0.000 1.004 258 R CB 0.267 30.608 30.300 0.069 0.000 0.917 258 R HN 0.216 nan 8.270 nan 0.000 0.462 259 K N 1.148 121.549 120.400 0.002 0.000 2.076 259 K HA -0.007 4.313 4.320 -0.001 0.000 0.204 259 K C 0.560 177.072 176.600 -0.147 0.000 1.051 259 K CA 0.898 57.139 56.287 -0.076 0.000 0.949 259 K CB 0.198 32.675 32.500 -0.038 0.000 0.726 259 K HN 0.261 nan 8.250 nan 0.000 0.443 260 E N 1.977 122.114 120.200 -0.105 0.000 2.360 260 E HA 0.084 4.434 4.350 -0.001 0.000 0.253 260 E C -0.336 176.260 176.600 -0.007 0.000 1.189 260 E CA -0.337 56.007 56.400 -0.094 0.000 1.252 260 E CB 0.461 30.101 29.700 -0.100 0.000 1.408 260 E HN 0.151 nan 8.360 nan 0.000 0.464 261 S N -0.958 114.726 115.700 -0.027 0.000 2.851 261 S HA 0.256 4.726 4.470 -0.001 0.000 0.313 261 S C 1.117 175.693 174.600 -0.040 0.000 1.163 261 S CA -0.310 57.887 58.200 -0.004 0.000 0.850 261 S CB 1.134 64.339 63.200 0.009 0.000 1.245 261 S HN 0.159 nan 8.310 nan 0.000 0.558 262 S N -1.199 114.480 115.700 -0.034 0.000 2.481 262 S HA 0.056 4.525 4.470 -0.001 0.000 0.231 262 S C 0.705 175.262 174.600 -0.070 0.000 0.996 262 S CA 0.428 58.599 58.200 -0.048 0.000 0.942 262 S CB -0.827 62.352 63.200 -0.034 0.000 0.768 262 S HN 0.951 nan 8.310 nan 0.000 0.520 263 C N 2.552 121.809 119.300 -0.073 0.000 2.978 263 C HA 0.714 5.174 4.460 -0.001 0.000 0.274 263 C C 0.744 175.671 174.990 -0.105 0.000 1.087 263 C CA -0.777 58.184 59.018 -0.095 0.000 1.453 263 C CB -0.530 27.169 27.740 -0.068 0.000 1.838 263 C HN 0.589 nan 8.230 nan 0.000 0.470 264 G N 3.363 112.072 108.800 -0.152 0.000 2.406 264 G HA2 0.423 4.383 3.960 -0.001 0.000 0.251 264 G HA3 0.423 4.383 3.960 -0.001 0.000 0.251 264 G C 0.287 175.135 174.900 -0.086 0.000 1.271 264 G CA -0.039 44.980 45.100 -0.135 0.000 0.859 264 G HN 0.920 nan 8.290 nan 0.000 0.540 265 C N 1.254 120.469 119.300 -0.142 0.000 2.652 265 C HA 0.544 5.003 4.460 -0.001 0.000 0.412 265 C C 1.293 176.211 174.990 -0.120 0.000 1.294 265 C CA -0.402 58.455 59.018 -0.267 0.000 2.127 265 C CB 0.025 27.269 27.740 -0.826 0.000 2.691 265 C HN 0.906 nan 8.230 nan 0.000 0.615 266 A N 2.151 124.931 122.820 -0.066 0.000 2.363 266 A HA 0.712 5.032 4.320 -0.001 0.000 0.270 266 A C 0.450 178.021 177.584 -0.022 0.000 1.121 266 A CA 0.441 52.382 52.037 -0.160 0.000 0.800 266 A CB -0.101 18.669 19.000 -0.383 0.000 1.052 266 A HN 1.948 nan 8.150 nan 0.000 0.493 267 G N 0.191 109.003 108.800 0.021 0.000 2.220 267 G HA2 0.333 4.292 3.960 -0.001 0.000 0.232 267 G HA3 0.333 4.292 3.960 -0.001 0.000 0.232 267 G C -0.917 174.092 174.900 0.181 0.000 1.680 267 G CA -0.560 44.631 45.100 0.152 0.000 0.922 267 G HN 1.065 nan 8.290 nan 0.000 0.723 268 C N 2.416 121.773 119.300 0.096 0.000 2.285 268 C HA 0.547 5.006 4.460 -0.001 0.000 0.335 268 C C 0.406 175.489 174.990 0.156 0.000 1.267 268 C CA -0.579 58.500 59.018 0.101 0.000 1.762 268 C CB 0.043 27.681 27.740 -0.170 0.000 2.365 268 C HN 0.633 nan 8.230 nan 0.000 0.527 269 F N 5.835 125.828 119.950 0.072 0.000 2.509 269 F HA 0.262 4.788 4.527 -0.000 0.000 0.350 269 F C 0.964 176.795 175.800 0.053 0.000 1.220 269 F CA -0.736 57.285 58.000 0.035 0.000 1.151 269 F CB -0.102 38.907 39.000 0.014 0.000 1.379 269 F HN 0.731 nan 8.300 nan 0.000 0.610 270 N N 3.048 121.594 118.700 -0.257 0.000 2.171 270 N HA 0.136 4.876 4.740 -0.001 0.000 0.212 270 N C 1.366 176.710 175.510 -0.277 0.000 1.184 270 N CA 0.476 53.372 53.050 -0.257 0.000 0.888 270 N CB -0.382 37.856 38.487 -0.416 0.000 1.038 270 N HN 0.326 nan 8.380 nan 0.000 0.517 271 A N 1.779 124.349 122.820 -0.416 0.000 1.917 271 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 271 A C -0.158 177.358 177.584 -0.113 0.000 1.182 271 A CA 1.605 53.524 52.037 -0.197 0.000 0.633 271 A CB -1.585 17.378 19.000 -0.061 0.000 0.819 271 A HN 0.330 nan 8.150 nan 0.000 0.448 272 P HA -0.073 nan 4.420 nan 0.000 0.218 272 P C 1.178 178.499 177.300 0.036 0.000 1.149 272 P CA 2.016 65.074 63.100 -0.071 0.000 0.817 272 P CB -0.103 31.417 31.700 -0.301 0.000 0.785 273 T N -5.804 108.754 114.554 0.008 0.000 3.043 273 T HA 0.495 4.844 4.350 -0.001 0.000 0.272 273 T C 1.610 176.387 174.700 0.127 0.000 0.990 273 T CA 0.314 62.466 62.100 0.086 0.000 0.897 273 T CB -0.351 68.574 68.868 0.095 0.000 1.111 273 T HN -0.069 nan 8.240 nan 0.000 0.529 274 A N 1.970 124.861 122.820 0.117 0.000 1.873 274 A HA 0.157 4.477 4.320 -0.001 0.000 0.215 274 A C 2.145 179.869 177.584 0.233 0.000 1.186 274 A CA 1.378 53.465 52.037 0.083 0.000 0.616 274 A CB -0.886 18.182 19.000 0.113 0.000 0.823 274 A HN 0.414 nan 8.150 nan 0.000 0.442 275 L N 0.171 121.626 121.223 0.386 0.000 2.017 275 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 275 L C 2.453 179.558 176.870 0.391 0.000 1.073 275 L CA 2.377 57.506 54.840 0.482 0.000 0.745 275 L CB -1.070 41.155 42.059 0.276 0.000 0.894 275 L HN 0.324 nan 8.230 nan 0.000 0.432 276 G N -1.862 107.091 108.800 0.255 0.000 2.422 276 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 276 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 276 G C 1.581 176.587 174.900 0.178 0.000 1.146 276 G CA 0.929 46.162 45.100 0.222 0.000 0.769 276 G HN 0.486 nan 8.290 nan 0.000 0.547 277 S N -0.065 115.721 115.700 0.143 0.000 2.355 277 S HA -0.083 4.387 4.470 -0.001 0.000 0.222 277 S C 2.018 176.665 174.600 0.078 0.000 1.031 277 S CA 1.013 59.253 58.200 0.066 0.000 0.993 277 S CB -0.480 62.732 63.200 0.020 0.000 0.859 277 S HN 0.548 nan 8.310 nan 0.000 0.453 278 Y N 1.796 122.222 120.300 0.209 0.000 2.165 278 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 278 Y C 2.760 178.751 175.900 0.153 0.000 1.155 278 Y CA 0.748 59.034 58.100 0.310 0.000 1.164 278 Y CB -0.528 38.270 38.460 0.563 0.000 0.978 278 Y HN 0.286 nan 8.280 nan 0.000 0.513 279 A N -0.205 122.562 122.820 -0.089 0.000 1.883 279 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 279 A C 2.247 179.504 177.584 -0.545 0.000 1.186 279 A CA 2.413 53.852 52.037 -0.997 0.000 0.624 279 A CB -1.328 16.878 19.000 -1.323 0.000 0.822 279 A HN 0.418 nan 8.150 nan 0.000 0.444 280 T N -0.383 114.092 114.554 -0.132 0.000 2.720 280 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 280 T C 1.882 176.608 174.700 0.042 0.000 1.037 280 T CA 1.658 63.824 62.100 0.111 0.000 1.144 280 T CB -0.448 68.520 68.868 0.167 0.000 0.864 280 T HN 0.172 nan 8.240 nan 0.000 0.444 281 V N 0.570 120.502 119.914 0.030 0.000 2.261 281 V HA -0.121 3.998 4.120 -0.001 0.000 0.246 281 V C 2.095 178.155 176.094 -0.057 0.000 1.047 281 V CA 1.672 63.957 62.300 -0.025 0.000 1.015 281 V CB -0.762 31.031 31.823 -0.050 0.000 0.642 281 V HN 0.401 nan 8.190 nan 0.000 0.446 282 F N 0.456 120.335 119.950 -0.119 0.000 2.126 282 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 282 F C 2.534 178.269 175.800 -0.108 0.000 1.096 282 F CA 2.121 60.052 58.000 -0.116 0.000 1.255 282 F CB -0.360 38.542 39.000 -0.162 0.000 0.997 282 F HN 0.199 nan 8.300 nan 0.000 0.479 283 E N 0.476 120.698 120.200 0.036 0.000 2.051 283 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 283 E C 2.010 178.650 176.600 0.066 0.000 0.991 283 E CA 1.612 58.051 56.400 0.064 0.000 0.799 283 E CB -0.135 29.668 29.700 0.171 0.000 0.748 283 E HN 0.492 nan 8.360 nan 0.000 0.449 284 E N -0.481 119.747 120.200 0.047 0.000 2.153 284 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 284 E C 1.645 178.247 176.600 0.003 0.000 0.988 284 E CA 0.886 57.300 56.400 0.023 0.000 0.811 284 E CB 0.042 29.745 29.700 0.004 0.000 0.746 284 E HN 0.322 nan 8.360 nan 0.000 0.466 285 M N 0.593 120.182 119.600 -0.018 0.000 2.563 285 M HA 0.046 4.526 4.480 -0.001 0.000 0.231 285 M C -0.202 176.104 176.300 0.011 0.000 1.136 285 M CA 0.260 55.541 55.300 -0.032 0.000 1.026 285 M CB -0.392 32.142 32.600 -0.110 0.000 1.597 285 M HN -0.000 nan 8.290 nan 0.000 0.495 286 N N 1.077 119.797 118.700 0.034 0.000 2.725 286 N HA -0.180 4.560 4.740 -0.001 0.000 0.251 286 N C 0.151 175.703 175.510 0.070 0.000 1.031 286 N CA 0.910 53.989 53.050 0.048 0.000 0.720 286 N CB -1.440 37.069 38.487 0.037 0.000 0.930 286 N HN 0.528 nan 8.380 nan 0.000 0.543 287 A N -0.618 122.269 122.820 0.111 0.000 2.568 287 A HA 0.365 4.685 4.320 -0.001 0.000 0.287 287 A C 1.464 179.211 177.584 0.271 0.000 0.967 287 A CA -0.425 51.735 52.037 0.204 0.000 1.004 287 A CB 0.238 19.405 19.000 0.279 0.000 1.233 287 A HN 0.206 nan 8.150 nan 0.000 0.513 288 L N 0.260 121.562 121.223 0.131 0.000 2.265 288 L HA -0.209 4.130 4.340 -0.001 0.000 0.215 288 L C 2.932 179.827 176.870 0.043 0.000 1.117 288 L CA 1.511 56.390 54.840 0.066 0.000 0.782 288 L CB -0.120 41.920 42.059 -0.032 0.000 0.914 288 L HN 0.758 nan 8.230 nan 0.000 0.441 289 Q N -0.507 119.260 119.800 -0.055 0.000 2.437 289 Q HA -0.212 4.127 4.340 -0.001 0.000 0.210 289 Q C 0.994 176.908 176.000 -0.143 0.000 0.972 289 Q CA 1.454 57.169 55.803 -0.146 0.000 0.903 289 Q CB -0.256 28.333 28.738 -0.248 0.000 0.967 289 Q HN 0.586 nan 8.270 nan 0.000 0.486 290 H N -1.150 118.029 119.070 0.183 0.000 2.586 290 H HA 0.115 4.670 4.556 -0.000 0.000 0.273 290 H C 1.086 176.456 175.328 0.071 0.000 0.997 290 H CA -0.191 55.980 56.048 0.205 0.000 1.177 290 H CB -0.076 29.894 29.762 0.347 0.000 1.471 290 H HN 0.194 nan 8.280 nan 0.000 0.538 291 F N 2.513 122.310 119.950 -0.254 0.000 2.075 291 F HA -0.153 4.373 4.527 -0.001 0.000 0.297 291 F C 2.466 178.058 175.800 -0.346 0.000 1.113 291 F CA 1.816 59.332 58.000 -0.807 0.000 1.218 291 F CB -0.064 38.533 39.000 -0.672 0.000 0.984 291 F HN 0.123 nan 8.300 nan 0.000 0.472 292 E N 0.056 120.120 120.200 -0.227 0.000 2.085 292 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 292 E C 2.243 178.748 176.600 -0.158 0.000 0.994 292 E CA 1.262 57.521 56.400 -0.235 0.000 0.801 292 E CB -0.369 29.297 29.700 -0.057 0.000 0.743 292 E HN 0.452 nan 8.360 nan 0.000 0.453 293 A N 0.610 123.411 122.820 -0.033 0.000 1.877 293 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 293 A C 2.034 179.640 177.584 0.036 0.000 1.186 293 A CA 1.346 53.396 52.037 0.021 0.000 0.620 293 A CB -1.008 18.048 19.000 0.093 0.000 0.822 293 A HN 0.525 nan 8.150 nan 0.000 0.443 294 F N 0.741 120.640 119.950 -0.084 0.000 2.065 294 F HA -0.310 4.217 4.527 -0.001 0.000 0.298 294 F C 2.421 178.157 175.800 -0.106 0.000 1.112 294 F CA 2.073 60.048 58.000 -0.041 0.000 1.212 294 F CB -0.606 38.384 39.000 -0.017 0.000 0.975 294 F HN 0.313 nan 8.300 nan 0.000 0.476 295 C N -0.747 118.426 119.300 -0.211 0.000 2.450 295 C HA -0.007 4.453 4.460 -0.001 0.000 0.279 295 C C 2.375 177.290 174.990 -0.125 0.000 1.335 295 C CA 1.389 60.239 59.018 -0.279 0.000 1.749 295 C CB -0.997 26.431 27.740 -0.520 0.000 1.963 295 C HN 0.582 nan 8.230 nan 0.000 0.501 296 S N -1.665 113.967 115.700 -0.114 0.000 2.744 296 S HA 0.190 4.660 4.470 -0.001 0.000 0.265 296 S C 0.941 175.516 174.600 -0.042 0.000 1.065 296 S CA 0.031 58.193 58.200 -0.064 0.000 1.191 296 S CB 0.563 63.689 63.200 -0.124 0.000 1.150 296 S HN 0.356 nan 8.310 nan 0.000 0.646 297 V N 1.450 121.327 119.914 -0.062 0.000 3.159 297 V HA 0.131 4.250 4.120 -0.001 0.000 0.234 297 V C 1.508 177.523 176.094 -0.133 0.000 1.313 297 V CA 0.355 62.613 62.300 -0.070 0.000 1.271 297 V CB -0.323 31.476 31.823 -0.039 0.000 1.053 297 V HN 0.231 nan 8.190 nan 0.000 0.476 298 N N 1.891 120.506 118.700 -0.141 0.000 2.120 298 N HA -0.101 4.639 4.740 -0.001 0.000 0.188 298 N C 1.849 177.025 175.510 -0.557 0.000 1.024 298 N CA 1.813 54.759 53.050 -0.173 0.000 0.852 298 N CB -0.647 37.851 38.487 0.020 0.000 1.003 298 N HN 0.496 nan 8.380 nan 0.000 0.424 299 G N 1.862 110.034 108.800 -1.047 0.000 2.453 299 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.215 299 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.215 299 G C -0.745 173.342 174.900 -1.355 0.000 1.201 299 G CA 0.602 44.361 45.100 -2.234 0.000 0.784 299 G HN 0.327 nan 8.290 nan 0.000 0.545 300 P HA -0.144 nan 4.420 nan 0.000 0.216 300 P C 1.844 179.024 177.300 -0.199 0.000 1.153 300 P CA 1.579 64.532 63.100 -0.245 0.000 0.858 300 P CB -0.054 31.618 31.700 -0.046 0.000 0.789 301 Q N -1.692 117.982 119.800 -0.209 0.000 2.046 301 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 301 Q C 2.019 177.947 176.000 -0.120 0.000 0.975 301 Q CA 1.311 57.036 55.803 -0.130 0.000 0.836 301 Q CB -0.615 28.064 28.738 -0.098 0.000 0.896 301 Q HN 0.117 nan 8.270 nan 0.000 0.428 302 F N 0.039 119.802 119.950 -0.311 0.000 2.102 302 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 302 F C 1.405 177.049 175.800 -0.259 0.000 1.105 302 F CA 1.465 59.307 58.000 -0.264 0.000 1.239 302 F CB -0.300 38.546 39.000 -0.257 0.000 0.991 302 F HN 0.125 nan 8.300 nan 0.000 0.474 303 Y N 0.502 120.611 120.300 -0.319 0.000 2.578 303 Y HA 0.176 4.726 4.550 -0.001 0.000 0.297 303 Y C 1.831 177.628 175.900 -0.172 0.000 1.176 303 Y CA 0.600 58.553 58.100 -0.245 0.000 1.315 303 Y CB -0.612 37.709 38.460 -0.233 0.000 1.031 303 Y HN 0.219 nan 8.280 nan 0.000 0.524 304 G N 0.839 109.602 108.800 -0.061 0.000 2.221 304 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.265 304 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.265 304 G C -0.313 174.585 174.900 -0.004 0.000 1.041 304 G CA 0.238 45.309 45.100 -0.048 0.000 0.807 304 G HN 0.300 nan 8.290 nan 0.000 0.502 305 L N -0.469 120.761 121.223 0.011 0.000 2.319 305 L HA 0.613 4.953 4.340 -0.001 0.000 0.267 305 L C -1.965 174.907 176.870 0.002 0.000 1.011 305 L CA -2.707 52.148 54.840 0.025 0.000 0.818 305 L CB 1.944 44.053 42.059 0.083 0.000 1.316 305 L HN -0.124 nan 8.230 nan 0.000 0.432 306 P HA 0.095 nan 4.420 nan 0.000 0.272 306 P C -0.714 176.577 177.300 -0.014 0.000 1.223 306 P CA -0.411 62.679 63.100 -0.017 0.000 0.784 306 P CB 0.649 32.335 31.700 -0.025 0.000 0.923 307 V N -0.172 119.725 119.914 -0.028 0.000 2.881 307 V HA 0.283 4.403 4.120 -0.001 0.000 0.303 307 V C 0.378 176.428 176.094 -0.072 0.000 1.070 307 V CA -0.724 61.552 62.300 -0.041 0.000 1.074 307 V CB 0.080 31.873 31.823 -0.050 0.000 1.012 307 V HN 0.339 nan 8.190 nan 0.000 0.482 308 N N 2.843 121.480 118.700 -0.106 0.000 2.492 308 N HA 0.096 4.836 4.740 -0.001 0.000 0.260 308 N C 0.300 175.674 175.510 -0.227 0.000 1.215 308 N CA 0.430 53.388 53.050 -0.153 0.000 0.923 308 N CB 0.922 39.303 38.487 -0.177 0.000 1.092 308 N HN 1.006 nan 8.380 nan 0.000 0.448 309 D N -1.754 118.529 120.400 -0.196 0.000 2.368 309 D HA -0.009 4.630 4.640 -0.001 0.000 0.218 309 D C 0.255 176.400 176.300 -0.258 0.000 1.112 309 D CA -0.229 53.656 54.000 -0.192 0.000 0.834 309 D CB -0.191 40.571 40.800 -0.065 0.000 0.953 309 D HN 0.440 nan 8.370 nan 0.000 0.505 310 T N -3.056 111.273 114.554 -0.376 0.000 2.927 310 T HA 0.704 5.054 4.350 -0.001 0.000 0.286 310 T C -0.490 173.784 174.700 -0.709 0.000 1.040 310 T CA -0.856 61.055 62.100 -0.316 0.000 1.010 310 T CB 1.323 70.121 68.868 -0.117 0.000 1.177 310 T HN -0.078 nan 8.240 nan 0.000 0.546 311 F N 0.144 120.077 119.950 -0.029 0.000 2.588 311 F HA 0.749 5.276 4.527 -0.000 0.000 0.314 311 F C -0.035 175.745 175.800 -0.033 0.000 1.069 311 F CA -1.326 56.656 58.000 -0.031 0.000 0.931 311 F CB 1.977 40.966 39.000 -0.018 0.000 1.260 311 F HN 0.827 nan 8.300 nan 0.000 0.465 312 I N -1.733 118.912 120.570 0.126 0.000 3.042 312 I HA 0.735 4.904 4.170 -0.001 0.000 0.310 312 I C -1.467 174.706 176.117 0.093 0.000 1.117 312 I CA -0.860 60.480 61.300 0.066 0.000 1.003 312 I CB 2.677 40.665 38.000 -0.019 0.000 1.228 312 I HN 0.519 nan 8.210 nan 0.000 0.443 313 E N 2.858 123.106 120.200 0.080 0.000 2.212 313 E HA 0.661 5.011 4.350 -0.001 0.000 0.268 313 E C -1.515 175.159 176.600 0.123 0.000 0.902 313 E CA -0.827 55.635 56.400 0.103 0.000 0.779 313 E CB 2.957 32.713 29.700 0.093 0.000 1.172 313 E HN 0.456 nan 8.360 nan 0.000 0.409 314 L N 2.281 123.610 121.223 0.177 0.000 2.329 314 L HA 0.531 4.871 4.340 -0.001 0.000 0.279 314 L C -0.957 176.158 176.870 0.409 0.000 1.014 314 L CA -0.992 54.014 54.840 0.276 0.000 0.814 314 L CB 1.762 43.965 42.059 0.239 0.000 1.257 314 L HN 0.253 nan 8.230 nan 0.000 0.424 315 V N 2.468 122.596 119.914 0.356 0.000 2.495 315 V HA 0.380 4.500 4.120 -0.001 0.000 0.298 315 V C 0.218 176.286 176.094 -0.044 0.000 1.031 315 V CA -0.765 61.641 62.300 0.178 0.000 0.871 315 V CB 1.754 33.616 31.823 0.065 0.000 0.988 315 V HN 0.655 nan 8.190 nan 0.000 0.432 316 R N 2.977 123.166 120.500 -0.520 0.000 4.164 316 R HA 0.245 4.584 4.340 -0.001 0.000 0.195 316 R C -0.272 175.752 176.300 -0.460 0.000 1.712 316 R CA 0.138 55.639 56.100 -0.998 0.000 1.457 316 R CB -0.076 29.416 30.300 -1.347 0.000 1.387 316 R HN 0.770 nan 8.270 nan 0.000 0.785 317 E N 1.089 121.124 120.200 -0.275 0.000 2.224 317 E HA 0.106 4.456 4.350 -0.001 0.000 0.265 317 E C -1.132 175.398 176.600 -0.117 0.000 0.878 317 E CA -0.682 55.623 56.400 -0.158 0.000 0.759 317 E CB 2.019 31.667 29.700 -0.087 0.000 1.164 317 E HN 0.339 nan 8.360 nan 0.000 0.414 318 E N 2.640 122.778 120.200 -0.103 0.000 2.238 318 E HA -0.016 4.333 4.350 -0.001 0.000 0.264 318 E C -0.479 176.102 176.600 -0.031 0.000 1.136 318 E CA 0.297 56.657 56.400 -0.067 0.000 0.929 318 E CB 0.571 30.234 29.700 -0.063 0.000 1.010 318 E HN 0.231 nan 8.360 nan 0.000 0.440 319 Q N 2.344 122.138 119.800 -0.011 0.000 2.230 319 Q HA 0.146 4.486 4.340 -0.001 0.000 0.253 319 Q C -0.365 175.638 176.000 0.006 0.000 0.919 319 Q CA -0.476 55.332 55.803 0.007 0.000 0.908 319 Q CB 1.412 30.167 28.738 0.029 0.000 1.245 319 Q HN 0.436 nan 8.270 nan 0.000 0.437 320 Q N 1.612 121.416 119.800 0.007 0.000 2.267 320 Q HA 0.245 4.585 4.340 -0.001 0.000 0.255 320 Q C -0.781 175.226 176.000 0.012 0.000 0.923 320 Q CA -0.335 55.471 55.803 0.004 0.000 0.925 320 Q CB 1.562 30.301 28.738 0.001 0.000 1.195 320 Q HN 0.420 nan 8.270 nan 0.000 0.417 321 V N 2.297 122.213 119.914 0.002 0.000 2.614 321 V HA 0.159 4.279 4.120 -0.001 0.000 0.291 321 V C 0.418 176.514 176.094 0.004 0.000 1.049 321 V CA -0.382 61.920 62.300 0.002 0.000 1.038 321 V CB 1.031 32.839 31.823 -0.025 0.000 0.980 321 V HN 0.876 nan 8.190 nan 0.000 0.481 322 A N 3.844 126.677 122.820 0.021 0.000 2.483 322 A HA 0.213 4.533 4.320 -0.001 0.000 0.238 322 A C 1.261 178.848 177.584 0.004 0.000 1.070 322 A CA -0.209 51.844 52.037 0.027 0.000 0.770 322 A CB 0.126 19.161 19.000 0.058 0.000 1.008 322 A HN 0.905 nan 8.150 nan 0.000 0.497 323 E N 0.336 120.537 120.200 0.002 0.000 2.077 323 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 323 E C 0.792 177.380 176.600 -0.020 0.000 0.989 323 E CA 1.650 58.041 56.400 -0.016 0.000 0.800 323 E CB -0.083 29.613 29.700 -0.008 0.000 0.746 323 E HN 0.811 nan 8.360 nan 0.000 0.452 324 S N -0.959 114.746 115.700 0.008 0.000 2.570 324 S HA 0.602 5.072 4.470 -0.001 0.000 0.270 324 S C -0.717 173.914 174.600 0.052 0.000 1.149 324 S CA -0.953 57.257 58.200 0.017 0.000 0.837 324 S CB 1.421 64.628 63.200 0.012 0.000 1.124 324 S HN 0.021 nan 8.310 nan 0.000 0.465 325 I N 1.941 122.549 120.570 0.063 0.000 2.406 325 I HA 0.600 4.770 4.170 -0.001 0.000 0.290 325 I C 0.585 176.747 176.117 0.076 0.000 0.999 325 I CA -0.945 60.414 61.300 0.100 0.000 1.124 325 I CB 1.708 39.786 38.000 0.130 0.000 1.289 325 I HN 0.967 nan 8.210 nan 0.000 0.441 326 A N 7.555 130.425 122.820 0.082 0.000 2.483 326 A HA 0.633 4.953 4.320 -0.001 0.000 0.238 326 A C -0.353 177.265 177.584 0.057 0.000 1.070 326 A CA 0.277 52.352 52.037 0.063 0.000 0.770 326 A CB 0.279 19.315 19.000 0.060 0.000 1.008 326 A HN 0.700 nan 8.150 nan 0.000 0.497 327 L N 0.534 121.782 121.223 0.043 0.000 2.257 327 L HA 0.448 4.788 4.340 -0.001 0.000 0.257 327 L C 1.426 178.316 176.870 0.033 0.000 1.033 327 L CA -0.727 54.133 54.840 0.032 0.000 0.835 327 L CB 1.686 43.757 42.059 0.020 0.000 1.398 327 L HN 0.809 nan 8.230 nan 0.000 0.429 328 T N -2.164 112.407 114.554 0.028 0.000 2.867 328 T HA -0.035 4.314 4.350 -0.001 0.000 0.268 328 T C -0.098 174.618 174.700 0.027 0.000 1.057 328 T CA 0.956 63.071 62.100 0.026 0.000 1.136 328 T CB -0.256 68.624 68.868 0.021 0.000 0.874 328 T HN 0.514 nan 8.240 nan 0.000 0.466 329 D N 1.398 121.816 120.400 0.029 0.000 2.696 329 D HA 0.433 5.073 4.640 -0.001 0.000 0.251 329 D C -0.754 175.576 176.300 0.050 0.000 1.188 329 D CA -0.429 53.591 54.000 0.034 0.000 0.876 329 D CB 1.953 42.769 40.800 0.027 0.000 1.334 329 D HN -0.020 nan 8.370 nan 0.000 0.540 330 D N 0.579 121.019 120.400 0.067 0.000 4.808 330 D HA -0.166 4.474 4.640 -0.001 0.000 0.304 330 D C -0.801 175.549 176.300 0.083 0.000 2.360 330 D CA 0.941 55.007 54.000 0.109 0.000 1.222 330 D CB -0.298 40.587 40.800 0.142 0.000 1.085 330 D HN 0.486 nan 8.370 nan 0.000 1.266 331 T N -1.703 112.902 114.554 0.084 0.000 2.926 331 T HA 0.661 5.010 4.350 -0.001 0.000 0.289 331 T C -0.578 174.137 174.700 0.026 0.000 1.054 331 T CA -0.928 61.201 62.100 0.048 0.000 1.015 331 T CB 1.654 70.547 68.868 0.042 0.000 1.167 331 T HN 0.491 nan 8.240 nan 0.000 0.526 332 L N 1.671 122.898 121.223 0.008 0.000 2.313 332 L HA 0.680 5.020 4.340 -0.001 0.000 0.283 332 L C -0.905 175.975 176.870 0.016 0.000 1.013 332 L CA -0.960 53.871 54.840 -0.014 0.000 0.816 332 L CB 1.565 43.561 42.059 -0.104 0.000 1.236 332 L HN 0.670 nan 8.230 nan 0.000 0.419 333 V N 7.975 127.886 119.914 -0.005 0.000 2.348 333 V HA 0.416 4.535 4.120 -0.001 0.000 0.270 333 V C -1.875 174.227 176.094 0.012 0.000 1.037 333 V CA -1.331 60.901 62.300 -0.113 0.000 0.872 333 V CB 0.981 32.507 31.823 -0.496 0.000 1.002 333 V HN 0.729 nan 8.190 nan 0.000 0.464 334 P HA 0.101 nan 4.420 nan 0.000 0.272 334 P C -0.369 176.967 177.300 0.060 0.000 1.223 334 P CA -0.467 62.683 63.100 0.083 0.000 0.784 334 P CB 0.575 32.253 31.700 -0.037 0.000 0.923 335 F N 3.749 123.662 119.950 -0.061 0.000 2.608 335 F HA 0.031 4.558 4.527 -0.001 0.000 0.380 335 F C 1.115 176.901 175.800 -0.024 0.000 1.083 335 F CA 0.247 58.235 58.000 -0.021 0.000 1.266 335 F CB -0.516 38.464 39.000 -0.034 0.000 1.076 335 F HN 0.262 nan 8.300 nan 0.000 0.574 336 L N 3.980 124.875 121.223 -0.547 0.000 3.717 336 L HA -0.252 4.088 4.340 -0.001 0.000 0.411 336 L C 0.588 177.351 176.870 -0.178 0.000 1.233 336 L CA 0.129 54.734 54.840 -0.392 0.000 0.917 336 L CB -2.403 39.414 42.059 -0.402 0.000 1.902 336 L HN 0.854 nan 8.230 nan 0.000 0.894 337 A N 0.236 122.972 122.820 -0.140 0.000 2.531 337 A HA 0.419 4.738 4.320 -0.001 0.000 0.236 337 A C 1.707 179.246 177.584 -0.075 0.000 1.062 337 A CA 1.066 53.046 52.037 -0.095 0.000 0.760 337 A CB 0.206 19.137 19.000 -0.115 0.000 0.995 337 A HN 1.592 nan 8.150 nan 0.000 0.501 338 G N 1.089 109.860 108.800 -0.047 0.000 2.189 338 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.267 338 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.267 338 G C 0.216 175.097 174.900 -0.033 0.000 0.975 338 G CA 1.057 46.137 45.100 -0.033 0.000 0.644 338 G HN 1.000 nan 8.290 nan 0.000 0.537 339 E N 0.461 120.633 120.200 -0.046 0.000 2.280 339 E HA 0.637 4.987 4.350 -0.001 0.000 0.264 339 E C 0.473 177.055 176.600 -0.029 0.000 1.064 339 E CA 0.068 56.442 56.400 -0.043 0.000 0.900 339 E CB 0.684 30.342 29.700 -0.069 0.000 1.123 339 E HN 0.152 nan 8.360 nan 0.000 0.418 340 T N 1.105 115.645 114.554 -0.022 0.000 2.845 340 T HA 0.458 4.808 4.350 -0.001 0.000 0.288 340 T C -0.516 174.176 174.700 -0.013 0.000 0.980 340 T CA -0.786 61.304 62.100 -0.016 0.000 1.071 340 T CB 0.660 69.517 68.868 -0.018 0.000 0.941 340 T HN 0.322 nan 8.240 nan 0.000 0.487 341 V N 1.575 121.488 119.914 -0.002 0.000 2.715 341 V HA 0.594 4.714 4.120 -0.001 0.000 0.310 341 V C 1.141 177.240 176.094 0.008 0.000 1.054 341 V CA -1.151 61.161 62.300 0.020 0.000 0.928 341 V CB 1.957 33.811 31.823 0.050 0.000 1.007 341 V HN 0.843 nan 8.190 nan 0.000 0.437 342 R N 1.377 121.890 120.500 0.021 0.000 2.127 342 R HA 0.173 4.513 4.340 -0.001 0.000 0.217 342 R C -0.491 175.663 176.300 -0.242 0.000 1.074 342 R CA 0.606 56.641 56.100 -0.108 0.000 0.991 342 R CB 0.269 30.525 30.300 -0.074 0.000 0.895 342 R HN 0.750 nan 8.270 nan 0.000 0.450 343 W N 0.276 121.573 121.300 -0.005 0.000 2.702 343 W HA 0.348 5.007 4.660 -0.001 0.000 0.331 343 W C -0.685 175.848 176.519 0.023 0.000 1.049 343 W CA -0.497 56.850 57.345 0.003 0.000 1.230 343 W CB 1.993 31.448 29.460 -0.008 0.000 1.408 343 W HN -0.087 nan 8.180 nan 0.000 0.492 344 S N 0.298 116.162 115.700 0.274 0.000 2.595 344 S HA 0.736 5.206 4.470 -0.001 0.000 0.281 344 S C -1.124 173.581 174.600 0.174 0.000 1.117 344 S CA -1.067 57.244 58.200 0.184 0.000 0.873 344 S CB 1.312 64.576 63.200 0.106 0.000 1.108 344 S HN 0.183 nan 8.310 nan 0.000 0.477 345 V N 2.156 122.146 119.914 0.126 0.000 2.555 345 V HA 0.351 4.471 4.120 -0.001 0.000 0.286 345 V C 0.686 176.822 176.094 0.071 0.000 1.044 345 V CA -0.307 62.049 62.300 0.093 0.000 1.026 345 V CB 0.865 32.715 31.823 0.045 0.000 0.981 345 V HN 0.934 nan 8.190 nan 0.000 0.480 346 K N 0.000 120.442 120.400 0.070 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 346 K CA 0.000 56.320 56.287 0.055 0.000 0.838 346 K CB 0.000 32.539 32.500 0.065 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543