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 1q81_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 Q N 0.925 120.685 119.800 -0.067 0.000 2.266 2 Q HA 0.833 5.173 4.340 -0.000 0.000 0.261 2 Q C -1.148 174.794 176.000 -0.096 0.000 0.985 2 Q CA -0.660 55.098 55.803 -0.075 0.000 0.873 2 Q CB 1.826 30.531 28.738 -0.055 0.000 1.306 2 Q HN 0.625 nan 8.270 nan 0.000 0.447 3 A N 1.355 124.110 122.820 -0.107 0.000 2.311 3 A HA 0.591 4.911 4.320 -0.000 0.000 0.306 3 A C -0.670 176.865 177.584 -0.082 0.000 1.189 3 A CA -0.799 51.166 52.037 -0.119 0.000 0.791 3 A CB 0.830 19.721 19.000 -0.182 0.000 1.172 3 A HN 0.641 nan 8.150 nan 0.000 0.481 4 T N 4.188 118.716 114.554 -0.044 0.000 2.738 4 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 4 T C 0.458 175.128 174.700 -0.050 0.000 0.914 4 T CA 0.445 62.501 62.100 -0.074 0.000 1.052 4 T CB -0.658 68.181 68.868 -0.048 0.000 0.897 4 T HN 0.457 nan 8.240 nan 0.000 0.522 5 I N 3.419 123.922 120.570 -0.112 0.000 2.638 5 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 5 I C -0.341 175.684 176.117 -0.154 0.000 1.088 5 I CA -0.365 60.911 61.300 -0.040 0.000 1.397 5 I CB 0.491 38.464 38.000 -0.045 0.000 1.414 5 I HN 0.514 nan 8.210 nan 0.000 0.566 6 Y N 3.251 123.541 120.300 -0.017 0.000 2.446 6 Y HA 0.245 4.795 4.550 -0.000 0.000 0.345 6 Y C 0.176 176.086 175.900 0.017 0.000 0.984 6 Y CA -1.107 56.992 58.100 -0.002 0.000 1.058 6 Y CB 1.263 39.721 38.460 -0.005 0.000 1.220 6 Y HN 0.549 nan 8.280 nan 0.000 0.455 7 D N 1.527 122.015 120.400 0.147 0.000 2.423 7 D HA 0.100 4.740 4.640 -0.000 0.000 0.255 7 D C 0.629 177.016 176.300 0.144 0.000 1.174 7 D CA -0.438 53.629 54.000 0.112 0.000 1.008 7 D CB 1.096 41.934 40.800 0.063 0.000 1.101 7 D HN 0.616 nan 8.370 nan 0.000 0.516 8 L N -0.273 121.024 121.223 0.123 0.000 2.721 8 L HA -0.072 4.268 4.340 -0.000 0.000 0.241 8 L C 0.860 177.793 176.870 0.104 0.000 1.168 8 L CA 0.687 55.605 54.840 0.129 0.000 0.866 8 L CB -0.461 41.664 42.059 0.110 0.000 0.996 8 L HN 0.302 nan 8.230 nan 0.000 0.451 9 D N -0.184 120.276 120.400 0.100 0.000 2.423 9 D HA 0.106 4.746 4.640 -0.000 0.000 0.208 9 D C 1.597 177.959 176.300 0.104 0.000 1.068 9 D CA 1.016 55.066 54.000 0.083 0.000 0.860 9 D CB 1.118 41.956 40.800 0.063 0.000 0.992 9 D HN 0.326 nan 8.370 nan 0.000 0.504 10 G N 1.478 110.374 108.800 0.159 0.000 2.144 10 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 10 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 10 G C -0.051 175.050 174.900 0.336 0.000 0.988 10 G CA -0.504 44.733 45.100 0.228 0.000 0.659 10 G HN 0.134 nan 8.290 nan 0.000 0.522 11 N N 1.988 120.809 118.700 0.201 0.000 2.419 11 N HA 0.472 5.212 4.740 -0.000 0.000 0.277 11 N C 0.725 176.190 175.510 -0.074 0.000 1.006 11 N CA 0.443 53.544 53.050 0.084 0.000 0.923 11 N CB 1.345 39.857 38.487 0.042 0.000 1.140 11 N HN 0.545 nan 8.380 nan 0.000 0.488 12 T N -1.208 113.200 114.554 -0.243 0.000 2.897 12 T HA -0.110 4.240 4.350 -0.000 0.000 0.304 12 T C 0.225 174.781 174.700 -0.240 0.000 1.051 12 T CA 0.073 61.910 62.100 -0.437 0.000 1.132 12 T CB 0.710 69.396 68.868 -0.304 0.000 1.066 12 T HN 0.532 nan 8.240 nan 0.000 0.518 13 D N 1.430 121.685 120.400 -0.242 0.000 3.220 13 D HA 0.366 5.006 4.640 -0.000 0.000 0.309 13 D C 0.712 176.947 176.300 -0.109 0.000 1.276 13 D CA 0.486 54.411 54.000 -0.125 0.000 0.736 13 D CB -0.091 40.664 40.800 -0.075 0.000 1.304 13 D HN 1.235 nan 8.370 nan 0.000 0.582 14 G N 1.692 110.423 108.800 -0.116 0.000 2.545 14 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 14 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 14 G C -0.828 174.009 174.900 -0.105 0.000 1.314 14 G CA -0.014 45.032 45.100 -0.090 0.000 0.906 14 G HN 0.554 nan 8.290 nan 0.000 0.563 15 E N -2.582 117.571 120.200 -0.079 0.000 2.419 15 E HA 0.545 4.895 4.350 -0.000 0.000 0.285 15 E C -1.170 175.390 176.600 -0.066 0.000 1.079 15 E CA -1.047 55.305 56.400 -0.080 0.000 0.864 15 E CB 1.244 30.894 29.700 -0.083 0.000 1.216 15 E HN 1.106 nan 8.360 nan 0.000 0.428 16 V N 0.707 120.577 119.914 -0.073 0.000 3.103 16 V HA 0.382 4.502 4.120 -0.000 0.000 0.318 16 V C -0.538 175.504 176.094 -0.087 0.000 1.114 16 V CA -0.978 61.279 62.300 -0.071 0.000 1.020 16 V CB 1.852 33.633 31.823 -0.070 0.000 1.085 16 V HN 0.722 nan 8.190 nan 0.000 0.446 17 D N 1.925 122.278 120.400 -0.078 0.000 2.312 17 D HA 0.241 4.881 4.640 -0.000 0.000 0.252 17 D C -0.264 175.962 176.300 -0.123 0.000 1.150 17 D CA -0.282 53.668 54.000 -0.083 0.000 0.870 17 D CB 1.813 42.581 40.800 -0.054 0.000 1.153 17 D HN 0.264 nan 8.370 nan 0.000 0.457 18 L N 5.923 127.049 121.223 -0.162 0.000 2.600 18 L HA 0.122 4.462 4.340 -0.000 0.000 0.278 18 L C -1.870 174.914 176.870 -0.144 0.000 1.139 18 L CA -1.037 53.642 54.840 -0.269 0.000 0.933 18 L CB -0.228 41.654 42.059 -0.296 0.000 1.266 18 L HN 0.178 nan 8.230 nan 0.000 0.471 19 P HA -0.110 nan 4.420 nan 0.000 0.271 19 P C -0.026 177.346 177.300 0.120 0.000 1.197 19 P CA 0.027 63.154 63.100 0.044 0.000 0.777 19 P CB 0.739 32.503 31.700 0.107 0.000 0.827 20 D N 0.606 121.056 120.400 0.083 0.000 2.123 20 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 20 D C 1.900 178.254 176.300 0.090 0.000 0.992 20 D CA 1.777 55.820 54.000 0.072 0.000 0.833 20 D CB -0.885 39.938 40.800 0.037 0.000 0.954 20 D HN 0.324 nan 8.370 nan 0.000 0.455 21 V N -0.566 119.394 119.914 0.078 0.000 2.363 21 V HA -0.302 3.818 4.120 -0.000 0.000 0.254 21 V C 2.003 178.050 176.094 -0.077 0.000 1.074 21 V CA 1.548 63.835 62.300 -0.022 0.000 1.069 21 V CB -1.472 30.291 31.823 -0.100 0.000 0.659 21 V HN -0.011 nan 8.190 nan 0.000 0.455 22 F N 1.184 121.100 119.950 -0.057 0.000 2.773 22 F HA 0.144 4.671 4.527 -0.000 0.000 0.299 22 F C 2.152 177.926 175.800 -0.042 0.000 1.204 22 F CA 1.129 59.091 58.000 -0.062 0.000 1.454 22 F CB -0.592 38.345 39.000 -0.105 0.000 1.117 22 F HN 0.326 nan 8.300 nan 0.000 0.590 23 E N -1.300 118.957 120.200 0.094 0.000 2.562 23 E HA 0.076 4.426 4.350 -0.000 0.000 0.214 23 E C 0.413 177.024 176.600 0.018 0.000 0.979 23 E CA -0.021 56.412 56.400 0.055 0.000 1.002 23 E CB 0.415 30.144 29.700 0.048 0.000 1.048 23 E HN 0.073 nan 8.360 nan 0.000 0.488 24 T N 4.168 118.717 114.554 -0.008 0.000 2.916 24 T HA 0.073 4.423 4.350 -0.000 0.000 0.303 24 T C -2.226 172.466 174.700 -0.014 0.000 1.025 24 T CA -0.930 61.158 62.100 -0.020 0.000 1.142 24 T CB 0.580 69.420 68.868 -0.046 0.000 0.947 24 T HN 0.040 nan 8.240 nan 0.000 0.544 25 P HA 0.097 nan 4.420 nan 0.000 0.268 25 P C -0.467 176.829 177.300 -0.007 0.000 1.204 25 P CA -0.282 62.816 63.100 -0.003 0.000 0.768 25 P CB 0.392 32.091 31.700 -0.002 0.000 0.842 26 V N 5.355 125.268 119.914 -0.002 0.000 2.421 26 V HA 0.046 4.166 4.120 -0.000 0.000 0.271 26 V C 1.237 177.330 176.094 -0.001 0.000 1.031 26 V CA 0.399 62.697 62.300 -0.003 0.000 1.032 26 V CB -0.473 31.353 31.823 0.006 0.000 1.009 26 V HN 0.476 nan 8.190 nan 0.000 0.477 27 R N 3.817 124.314 120.500 -0.005 0.000 2.575 27 R HA 0.244 4.584 4.340 -0.000 0.000 0.281 27 R C 1.464 177.763 176.300 -0.002 0.000 1.272 27 R CA 0.370 56.468 56.100 -0.003 0.000 1.417 27 R CB 0.399 30.695 30.300 -0.006 0.000 1.121 27 R HN 0.805 nan 8.270 nan 0.000 0.583 28 S N 1.147 116.849 115.700 0.002 0.000 2.440 28 S HA -0.207 4.263 4.470 -0.000 0.000 0.238 28 S C 1.301 175.902 174.600 0.003 0.000 1.010 28 S CA 1.350 59.553 58.200 0.004 0.000 0.972 28 S CB -0.223 62.981 63.200 0.008 0.000 0.774 28 S HN 0.716 nan 8.310 nan 0.000 0.501 29 D N 2.036 122.437 120.400 0.002 0.000 2.117 29 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 29 D C 2.085 178.385 176.300 -0.000 0.000 0.982 29 D CA 0.904 54.905 54.000 0.001 0.000 0.828 29 D CB -0.523 40.277 40.800 0.001 0.000 0.967 29 D HN 0.475 nan 8.370 nan 0.000 0.464 30 L N 0.217 121.439 121.223 -0.002 0.000 2.156 30 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 30 L C 2.824 179.692 176.870 -0.004 0.000 1.095 30 L CA 0.380 55.218 54.840 -0.003 0.000 0.770 30 L CB -0.259 41.797 42.059 -0.006 0.000 0.914 30 L HN -0.037 nan 8.230 nan 0.000 0.439 31 I N 0.092 120.659 120.570 -0.004 0.000 2.099 31 I HA -0.244 3.926 4.170 -0.000 0.000 0.239 31 I C 2.683 178.800 176.117 -0.000 0.000 1.066 31 I CA 1.649 62.947 61.300 -0.004 0.000 1.324 31 I CB -0.942 37.056 38.000 -0.003 0.000 1.037 31 I HN 0.264 nan 8.210 nan 0.000 0.401 32 G N 0.719 109.520 108.800 0.002 0.000 2.469 32 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 32 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 32 G C 1.688 176.590 174.900 0.003 0.000 1.150 32 G CA 1.258 46.360 45.100 0.003 0.000 0.763 32 G HN 0.347 nan 8.290 nan 0.000 0.561 33 K N 0.558 120.959 120.400 0.001 0.000 2.103 33 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 33 K C 2.732 179.333 176.600 0.001 0.000 1.048 33 K CA 1.366 57.654 56.287 0.001 0.000 0.930 33 K CB -0.305 32.195 32.500 0.000 0.000 0.716 33 K HN 0.241 nan 8.250 nan 0.000 0.444 34 A N 0.315 123.135 122.820 0.000 0.000 1.968 34 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 34 A C 2.145 179.730 177.584 0.002 0.000 1.169 34 A CA 1.147 53.184 52.037 0.000 0.000 0.638 34 A CB -0.278 18.720 19.000 -0.002 0.000 0.812 34 A HN 0.168 nan 8.150 nan 0.000 0.446 35 V N -0.322 119.594 119.914 0.002 0.000 2.379 35 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 35 V C 2.566 178.663 176.094 0.005 0.000 1.044 35 V CA 2.040 64.342 62.300 0.004 0.000 1.036 35 V CB -0.736 31.090 31.823 0.005 0.000 0.664 35 V HN 0.540 nan 8.190 nan 0.000 0.453 36 R N -0.035 120.468 120.500 0.005 0.000 2.080 36 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 36 R C 2.431 178.735 176.300 0.007 0.000 1.137 36 R CA 1.804 57.907 56.100 0.006 0.000 0.943 36 R CB -0.621 29.682 30.300 0.006 0.000 0.846 36 R HN 0.527 nan 8.270 nan 0.000 0.431 37 A N 0.705 123.529 122.820 0.006 0.000 1.873 37 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 37 A C 2.346 179.935 177.584 0.008 0.000 1.193 37 A CA 2.052 54.093 52.037 0.007 0.000 0.629 37 A CB -0.984 18.019 19.000 0.005 0.000 0.826 37 A HN 0.514 nan 8.150 nan 0.000 0.447 38 A N -0.929 121.895 122.820 0.007 0.000 1.917 38 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 38 A C 2.130 179.719 177.584 0.009 0.000 1.182 38 A CA 1.890 53.932 52.037 0.007 0.000 0.633 38 A CB -0.633 18.371 19.000 0.006 0.000 0.819 38 A HN 0.690 nan 8.150 nan 0.000 0.448 39 Q N -1.088 118.717 119.800 0.009 0.000 2.172 39 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 39 Q C 2.328 178.336 176.000 0.013 0.000 0.964 39 Q CA 1.065 56.874 55.803 0.010 0.000 0.855 39 Q CB -0.271 28.472 28.738 0.009 0.000 0.918 39 Q HN 0.702 nan 8.270 nan 0.000 0.444 40 A N 1.200 124.029 122.820 0.014 0.000 1.930 40 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 40 A C 1.674 179.270 177.584 0.021 0.000 1.176 40 A CA 0.859 52.907 52.037 0.019 0.000 0.632 40 A CB -0.221 18.790 19.000 0.018 0.000 0.819 40 A HN 0.253 nan 8.150 nan 0.000 0.445 41 N N 0.325 119.034 118.700 0.016 0.000 2.443 41 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 41 N C 1.469 176.990 175.510 0.018 0.000 1.037 41 N CA 1.454 54.514 53.050 0.016 0.000 0.896 41 N CB -0.245 38.249 38.487 0.012 0.000 0.959 41 N HN 0.802 nan 8.380 nan 0.000 0.442 42 R N -0.431 120.079 120.500 0.017 0.000 2.393 42 R HA 0.267 4.607 4.340 -0.000 0.000 0.244 42 R C -0.075 176.237 176.300 0.020 0.000 0.920 42 R CA -0.329 55.781 56.100 0.017 0.000 1.076 42 R CB 0.227 30.535 30.300 0.013 0.000 1.119 42 R HN -0.257 nan 8.270 nan 0.000 0.524 43 K N 2.148 122.564 120.400 0.026 0.000 2.270 43 K HA 0.129 4.449 4.320 -0.000 0.000 0.276 43 K C -0.414 176.216 176.600 0.051 0.000 1.023 43 K CA 0.005 56.313 56.287 0.034 0.000 0.955 43 K CB 1.053 33.580 32.500 0.045 0.000 0.975 43 K HN 0.193 nan 8.250 nan 0.000 0.471 44 Q N 1.339 121.173 119.800 0.056 0.000 2.230 44 Q HA 0.173 4.513 4.340 -0.000 0.000 0.248 44 Q C -0.676 175.418 176.000 0.157 0.000 0.915 44 Q CA -0.774 55.076 55.803 0.077 0.000 0.900 44 Q CB 1.070 29.840 28.738 0.054 0.000 1.229 44 Q HN 0.446 nan 8.270 nan 0.000 0.439 45 D N 1.537 122.017 120.400 0.133 0.000 2.424 45 D HA 0.165 4.805 4.640 -0.000 0.000 0.244 45 D C -0.915 175.518 176.300 0.222 0.000 1.134 45 D CA 0.608 54.692 54.000 0.139 0.000 0.881 45 D CB 0.355 41.186 40.800 0.053 0.000 1.191 45 D HN 0.351 nan 8.370 nan 0.000 0.445 46 Y N -1.052 119.250 120.300 0.004 0.000 2.655 46 Y HA 0.768 5.318 4.550 -0.000 0.000 0.336 46 Y C -0.255 175.648 175.900 0.004 0.000 1.154 46 Y CA -1.276 56.827 58.100 0.005 0.000 1.055 46 Y CB 1.559 40.022 38.460 0.005 0.000 1.295 46 Y HN 0.456 nan 8.280 nan 0.000 0.465 47 G N 0.460 109.271 108.800 0.019 0.000 2.429 47 G HA2 0.439 4.399 3.960 -0.000 0.000 0.300 47 G HA3 0.439 4.399 3.960 -0.000 0.000 0.300 47 G C -1.420 173.492 174.900 0.021 0.000 1.598 47 G CA -0.543 44.508 45.100 -0.083 0.000 0.863 47 G HN 1.138 nan 8.290 nan 0.000 0.614 48 S N 0.528 116.235 115.700 0.011 0.000 2.608 48 S HA 0.477 4.947 4.470 -0.000 0.000 0.261 48 S C 0.159 174.765 174.600 0.009 0.000 1.314 48 S CA -0.394 57.822 58.200 0.026 0.000 0.992 48 S CB 1.468 64.680 63.200 0.021 0.000 0.935 48 S HN 0.715 nan 8.310 nan 0.000 0.564 49 D N 0.677 121.090 120.400 0.023 0.000 2.458 49 D HA 0.009 4.649 4.640 -0.000 0.000 0.243 49 D C 1.150 177.445 176.300 -0.008 0.000 1.146 49 D CA 0.005 54.023 54.000 0.029 0.000 0.877 49 D CB 0.653 41.489 40.800 0.060 0.000 1.176 49 D HN 0.557 nan 8.370 nan 0.000 0.461 50 E N 3.259 123.432 120.200 -0.045 0.000 2.130 50 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 50 E C 1.192 177.592 176.600 -0.333 0.000 0.998 50 E CA 1.337 57.615 56.400 -0.203 0.000 0.806 50 E CB -0.183 29.352 29.700 -0.274 0.000 0.738 50 E HN 0.691 nan 8.360 nan 0.000 0.459 51 Y N 0.161 120.458 120.300 -0.004 0.000 2.457 51 Y HA 0.315 4.865 4.550 -0.000 0.000 0.263 51 Y C 0.930 176.827 175.900 -0.005 0.000 1.164 51 Y CA -0.164 57.932 58.100 -0.005 0.000 1.274 51 Y CB 0.362 38.819 38.460 -0.004 0.000 1.097 51 Y HN -0.149 nan 8.280 nan 0.000 0.523 52 A N 0.863 123.743 122.820 0.099 0.000 2.550 52 A HA 0.308 4.628 4.320 -0.000 0.000 0.263 52 A C 1.621 179.232 177.584 0.046 0.000 1.065 52 A CA 1.250 53.325 52.037 0.064 0.000 0.786 52 A CB -1.128 17.894 19.000 0.036 0.000 0.985 52 A HN 0.923 nan 8.150 nan 0.000 0.518 53 G N 1.358 110.188 108.800 0.050 0.000 2.217 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 53 G C 0.564 175.490 174.900 0.044 0.000 0.990 53 G CA 0.393 45.514 45.100 0.035 0.000 0.627 53 G HN 0.930 nan 8.290 nan 0.000 0.522 54 L N 0.035 121.305 121.223 0.078 0.000 2.667 54 L HA 0.334 4.674 4.340 -0.000 0.000 0.232 54 L C 1.583 178.511 176.870 0.096 0.000 1.138 54 L CA -0.249 54.650 54.840 0.098 0.000 0.921 54 L CB 0.246 42.401 42.059 0.160 0.000 1.180 54 L HN 0.065 nan 8.230 nan 0.000 0.487 55 R N 0.984 121.525 120.500 0.069 0.000 4.164 55 R HA 0.197 4.537 4.340 -0.000 0.000 0.195 55 R C -0.092 176.215 176.300 0.010 0.000 1.712 55 R CA 0.097 56.213 56.100 0.027 0.000 1.457 55 R CB 0.053 30.363 30.300 0.017 0.000 1.387 55 R HN 0.028 nan 8.270 nan 0.000 0.785 56 T N -0.885 113.674 114.554 0.009 0.000 2.831 56 T HA 0.218 4.568 4.350 -0.000 0.000 0.333 56 T C -2.480 172.217 174.700 -0.005 0.000 1.684 56 T CA -1.033 61.068 62.100 0.000 0.000 1.049 56 T CB 1.614 70.486 68.868 0.006 0.000 1.518 56 T HN 0.194 nan 8.240 nan 0.000 0.491 57 P HA 0.436 nan 4.420 nan 0.000 0.266 57 P C 0.417 177.694 177.300 -0.039 0.000 1.381 57 P CA -0.120 62.965 63.100 -0.026 0.000 0.940 57 P CB -0.269 31.413 31.700 -0.030 0.000 1.435 58 A N 0.882 123.684 122.820 -0.029 0.000 2.613 58 A HA 0.028 4.348 4.320 -0.000 0.000 0.230 58 A C 0.314 177.857 177.584 -0.068 0.000 1.051 58 A CA 0.768 52.782 52.037 -0.039 0.000 0.754 58 A CB -0.074 18.920 19.000 -0.010 0.000 0.979 58 A HN 0.318 nan 8.150 nan 0.000 0.510 59 E N -0.068 120.059 120.200 -0.121 0.000 2.433 59 E HA 0.429 4.779 4.350 -0.000 0.000 0.278 59 E C -1.195 175.283 176.600 -0.204 0.000 0.976 59 E CA -0.729 55.576 56.400 -0.158 0.000 0.793 59 E CB 2.067 31.642 29.700 -0.210 0.000 1.311 59 E HN 0.560 nan 8.360 nan 0.000 0.460 60 S N 0.558 116.167 115.700 -0.152 0.000 2.499 60 S HA 0.253 4.722 4.470 -0.000 0.000 0.279 60 S C 0.184 174.690 174.600 -0.157 0.000 1.219 60 S CA -0.417 57.735 58.200 -0.081 0.000 1.062 60 S CB 0.126 63.318 63.200 -0.013 0.000 0.978 60 S HN 0.443 nan 8.310 nan 0.000 0.489 61 F N 3.981 123.897 119.950 -0.056 0.000 2.604 61 F HA 0.216 4.743 4.527 -0.000 0.000 0.298 61 F C 1.951 177.671 175.800 -0.133 0.000 1.131 61 F CA 0.809 58.769 58.000 -0.067 0.000 1.457 61 F CB -0.689 38.289 39.000 -0.037 0.000 1.095 61 F HN 0.939 nan 8.300 nan 0.000 0.574 62 G N -0.136 108.617 108.800 -0.079 0.000 2.553 62 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 62 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 62 G C -0.009 174.671 174.900 -0.366 0.000 1.277 62 G CA -0.376 44.456 45.100 -0.446 0.000 0.910 62 G HN 0.253 nan 8.290 nan 0.000 0.576 63 S N 0.210 115.756 115.700 -0.257 0.000 2.632 63 S HA 0.587 5.057 4.470 -0.000 0.000 0.267 63 S C 1.362 175.988 174.600 0.044 0.000 1.276 63 S CA 1.248 59.486 58.200 0.062 0.000 0.998 63 S CB 1.205 64.478 63.200 0.123 0.000 0.953 63 S HN 2.607 nan 8.310 nan 0.000 0.547 64 G N 0.909 109.744 108.800 0.059 0.000 2.336 64 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.194 64 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.194 64 G C 0.348 175.252 174.900 0.006 0.000 0.999 64 G CA -0.027 45.091 45.100 0.030 0.000 0.669 64 G HN 0.715 nan 8.290 nan 0.000 0.482 65 R N 0.143 120.641 120.500 -0.003 0.000 2.590 65 R HA 0.519 4.859 4.340 -0.000 0.000 0.410 65 R C 1.305 177.587 176.300 -0.029 0.000 1.010 65 R CA 0.461 56.534 56.100 -0.044 0.000 1.155 65 R CB 0.351 30.575 30.300 -0.126 0.000 1.455 65 R HN 1.450 nan 8.270 nan 0.000 0.567 66 G N 1.449 110.252 108.800 0.006 0.000 2.249 66 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.273 66 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.273 66 G C -0.289 174.618 174.900 0.012 0.000 1.036 66 G CA 0.709 45.815 45.100 0.011 0.000 0.824 66 G HN 0.501 nan 8.290 nan 0.000 0.504 67 Q N -0.813 119.008 119.800 0.034 0.000 2.348 67 Q HA 0.762 5.102 4.340 -0.000 0.000 0.271 67 Q C 0.351 176.415 176.000 0.107 0.000 1.067 67 Q CA -0.081 55.748 55.803 0.042 0.000 0.839 67 Q CB 1.630 30.376 28.738 0.012 0.000 1.354 67 Q HN 0.904 nan 8.270 nan 0.000 0.447 68 A N 1.661 124.531 122.820 0.084 0.000 2.388 68 A HA 0.176 4.496 4.320 -0.000 0.000 0.257 68 A C -0.890 176.818 177.584 0.207 0.000 1.095 68 A CA -0.083 52.005 52.037 0.085 0.000 0.791 68 A CB -0.036 18.982 19.000 0.030 0.000 1.029 68 A HN 0.889 nan 8.150 nan 0.000 0.489 69 H N 1.158 120.255 119.070 0.045 0.000 3.681 69 H HA 0.272 4.828 4.556 -0.000 0.000 0.242 69 H C -0.647 174.711 175.328 0.050 0.000 1.428 69 H CA -0.342 55.739 56.048 0.056 0.000 1.560 69 H CB -0.389 29.397 29.762 0.040 0.000 1.762 69 H HN 0.283 nan 8.280 nan 0.000 0.592 70 V N 4.641 124.662 119.914 0.177 0.000 2.656 70 V HA 0.218 4.338 4.120 -0.000 0.000 0.307 70 V C -2.147 174.011 176.094 0.105 0.000 1.051 70 V CA -2.313 60.056 62.300 0.114 0.000 0.893 70 V CB 2.220 34.098 31.823 0.092 0.000 0.999 70 V HN 0.477 nan 8.190 nan 0.000 0.426 71 P HA 0.321 nan 4.420 nan 0.000 0.271 71 P C -0.801 176.531 177.300 0.054 0.000 1.220 71 P CA -0.014 63.103 63.100 0.030 0.000 0.768 71 P CB 0.485 32.190 31.700 0.008 0.000 0.848 72 K N 2.190 122.624 120.400 0.056 0.000 2.443 72 K HA 0.755 5.075 4.320 -0.000 0.000 0.251 72 K C -1.373 175.265 176.600 0.062 0.000 0.972 72 K CA -0.932 55.422 56.287 0.112 0.000 0.833 72 K CB 2.080 34.752 32.500 0.287 0.000 1.317 72 K HN 0.214 nan 8.250 nan 0.000 0.441 73 L N 1.468 122.738 121.223 0.079 0.000 2.526 73 L HA 0.273 4.613 4.340 -0.000 0.000 0.263 73 L C -1.284 175.628 176.870 0.071 0.000 0.943 73 L CA -0.016 54.856 54.840 0.053 0.000 0.859 73 L CB 1.872 43.943 42.059 0.019 0.000 1.313 73 L HN 0.665 nan 8.230 nan 0.000 0.406 74 D N 3.940 124.386 120.400 0.076 0.000 2.792 74 D HA -0.194 4.446 4.640 -0.000 0.000 0.231 74 D C 1.091 177.435 176.300 0.074 0.000 1.160 74 D CA 1.882 55.922 54.000 0.066 0.000 0.697 74 D CB -1.016 39.808 40.800 0.040 0.000 1.070 74 D HN 1.240 nan 8.370 nan 0.000 0.426 75 G N -0.280 108.590 108.800 0.117 0.000 2.179 75 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.257 75 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.257 75 G C 0.281 175.224 174.900 0.071 0.000 1.010 75 G CA 0.616 45.774 45.100 0.097 0.000 0.736 75 G HN 0.625 nan 8.290 nan 0.000 0.513 76 R N 0.024 120.569 120.500 0.074 0.000 2.480 76 R HA 0.687 5.027 4.340 -0.000 0.000 0.306 76 R C 0.609 176.945 176.300 0.061 0.000 0.958 76 R CA 0.030 56.162 56.100 0.053 0.000 0.861 76 R CB 1.019 31.343 30.300 0.039 0.000 1.171 76 R HN 0.631 nan 8.270 nan 0.000 0.445 77 A N 3.678 126.532 122.820 0.056 0.000 2.445 77 A HA 0.413 4.733 4.320 -0.000 0.000 0.242 77 A C -0.201 177.406 177.584 0.039 0.000 1.075 77 A CA 0.201 52.271 52.037 0.056 0.000 0.777 77 A CB 0.450 19.480 19.000 0.050 0.000 1.013 77 A HN 0.839 nan 8.150 nan 0.000 0.493 78 R N -0.790 119.731 120.500 0.035 0.000 2.766 78 R HA 0.591 4.930 4.340 -0.000 0.000 0.270 78 R C 0.884 177.195 176.300 0.019 0.000 1.035 78 R CA -0.168 55.947 56.100 0.024 0.000 0.911 78 R CB 1.079 31.392 30.300 0.022 0.000 1.243 78 R HN 0.986 nan 8.270 nan 0.000 0.460 79 R N -0.551 119.958 120.500 0.016 0.000 1.247 79 R HA -0.223 4.117 4.340 -0.000 0.000 0.031 79 R C -0.091 176.210 176.300 0.003 0.000 0.958 79 R CA 1.958 58.065 56.100 0.012 0.000 1.979 79 R CB -1.933 28.373 30.300 0.011 0.000 0.185 79 R HN 0.440 nan 8.270 nan 0.000 0.728 80 V N -0.140 119.777 119.914 0.004 0.000 2.928 80 V HA 0.044 4.164 4.120 -0.000 0.000 0.307 80 V C -1.457 174.632 176.094 -0.009 0.000 1.105 80 V CA 0.041 62.339 62.300 -0.003 0.000 1.223 80 V CB 0.515 32.342 31.823 0.006 0.000 0.930 80 V HN 0.321 nan 8.190 nan 0.000 0.499 81 P HA -0.186 nan 4.420 nan 0.000 0.216 81 P C 1.527 178.820 177.300 -0.013 0.000 1.150 81 P CA 1.800 64.882 63.100 -0.029 0.000 0.843 81 P CB -0.062 31.606 31.700 -0.052 0.000 0.787 82 Q N -0.768 119.028 119.800 -0.006 0.000 2.415 82 Q HA 0.147 4.487 4.340 -0.000 0.000 0.206 82 Q C 0.129 176.133 176.000 0.007 0.000 0.946 82 Q CA 0.201 56.005 55.803 0.001 0.000 0.951 82 Q CB -0.172 28.568 28.738 0.003 0.000 1.026 82 Q HN 0.035 nan 8.270 nan 0.000 0.510 83 A N 0.937 123.761 122.820 0.007 0.000 2.304 83 A HA 0.532 4.852 4.320 -0.000 0.000 0.323 83 A C -0.215 177.375 177.584 0.011 0.000 1.195 83 A CA -0.662 51.382 52.037 0.013 0.000 0.826 83 A CB 1.373 20.384 19.000 0.018 0.000 1.184 83 A HN 0.122 nan 8.150 nan 0.000 0.496 84 V N 4.191 124.113 119.914 0.013 0.000 2.617 84 V HA 0.093 4.213 4.120 -0.000 0.000 0.304 84 V C 0.624 176.726 176.094 0.013 0.000 1.040 84 V CA 0.630 62.937 62.300 0.012 0.000 1.149 84 V CB 0.203 32.033 31.823 0.012 0.000 0.914 84 V HN 1.042 nan 8.190 nan 0.000 0.487 85 K N 1.066 121.473 120.400 0.013 0.000 3.509 85 K HA -0.131 4.189 4.320 -0.000 0.000 0.302 85 K C 0.568 177.176 176.600 0.014 0.000 1.355 85 K CA 1.100 57.395 56.287 0.014 0.000 0.953 85 K CB -1.916 30.593 32.500 0.016 0.000 1.321 85 K HN 1.021 nan 8.250 nan 0.000 0.461 86 G N 1.247 110.053 108.800 0.010 0.000 2.588 86 G HA2 0.413 4.373 3.960 -0.000 0.000 0.281 86 G HA3 0.413 4.373 3.960 -0.000 0.000 0.281 86 G C 0.278 175.179 174.900 0.001 0.000 1.236 86 G CA -0.270 44.834 45.100 0.006 0.000 0.969 86 G HN 0.319 nan 8.290 nan 0.000 0.504 87 R N -1.324 119.172 120.500 -0.007 0.000 2.774 87 R HA 0.413 4.753 4.340 -0.000 0.000 0.269 87 R C -0.143 176.138 176.300 -0.031 0.000 1.068 87 R CA -0.299 55.790 56.100 -0.019 0.000 1.180 87 R CB 0.409 30.690 30.300 -0.032 0.000 1.077 87 R HN 0.267 nan 8.270 nan 0.000 0.513 88 S N 0.422 116.100 115.700 -0.036 0.000 2.430 88 S HA 0.321 4.791 4.470 -0.000 0.000 0.289 88 S C 1.185 175.732 174.600 -0.089 0.000 1.143 88 S CA 0.044 58.220 58.200 -0.040 0.000 1.067 88 S CB 0.947 64.138 63.200 -0.016 0.000 0.964 88 S HN 0.729 nan 8.310 nan 0.000 0.485 89 A N 4.914 127.658 122.820 -0.127 0.000 1.879 89 A HA -0.163 4.157 4.320 -0.000 0.000 0.222 89 A C 0.686 177.990 177.584 -0.466 0.000 1.368 89 A CA 1.637 53.496 52.037 -0.296 0.000 0.707 89 A CB -0.728 18.113 19.000 -0.264 0.000 0.846 89 A HN 0.898 nan 8.150 nan 0.000 0.468 90 H N -0.410 118.651 119.070 -0.015 0.000 2.786 90 H HA 0.447 5.003 4.556 -0.000 0.000 0.284 90 H C -2.480 172.834 175.328 -0.022 0.000 1.104 90 H CA -1.680 54.354 56.048 -0.022 0.000 1.339 90 H CB 0.590 30.341 29.762 -0.019 0.000 1.427 90 H HN 0.502 nan 8.280 nan 0.000 0.497 91 P HA 0.397 nan 4.420 nan 0.000 0.286 91 P C -2.781 174.509 177.300 -0.018 0.000 1.292 91 P CA -1.972 61.138 63.100 0.017 0.000 0.842 91 P CB 1.054 32.749 31.700 -0.008 0.000 1.207 92 P HA 0.244 nan 4.420 nan 0.000 0.269 92 P C -0.645 176.530 177.300 -0.209 0.000 1.209 92 P CA 0.268 63.254 63.100 -0.189 0.000 0.776 92 P CB 0.346 31.914 31.700 -0.220 0.000 0.876 93 K N 1.050 121.291 120.400 -0.265 0.000 2.397 93 K HA 0.290 4.609 4.320 -0.000 0.000 0.253 93 K C 0.918 177.398 176.600 -0.199 0.000 0.932 93 K CA -0.557 55.620 56.287 -0.183 0.000 0.795 93 K CB 1.473 33.905 32.500 -0.113 0.000 1.159 93 K HN 0.202 nan 8.250 nan 0.000 0.424 94 T N 1.867 116.342 114.554 -0.133 0.000 2.684 94 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 94 T C 1.033 175.689 174.700 -0.074 0.000 1.036 94 T CA 1.819 63.864 62.100 -0.091 0.000 1.148 94 T CB -0.071 68.771 68.868 -0.044 0.000 0.863 94 T HN 0.585 nan 8.240 nan 0.000 0.436 95 E N 1.261 121.422 120.200 -0.064 0.000 2.187 95 E HA -0.071 4.279 4.350 -0.000 0.000 0.199 95 E C 1.069 177.640 176.600 -0.049 0.000 1.004 95 E CA 0.786 57.157 56.400 -0.048 0.000 0.813 95 E CB -0.222 29.452 29.700 -0.044 0.000 0.736 95 E HN 0.450 nan 8.360 nan 0.000 0.468 96 K N 1.609 121.967 120.400 -0.070 0.000 2.485 96 K HA -0.073 4.247 4.320 -0.000 0.000 0.277 96 K C -0.426 176.150 176.600 -0.041 0.000 0.990 96 K CA 0.007 56.257 56.287 -0.062 0.000 0.994 96 K CB 0.395 32.842 32.500 -0.088 0.000 0.906 96 K HN -0.114 nan 8.250 nan 0.000 0.488 97 D N 3.592 123.976 120.400 -0.026 0.000 2.380 97 D HA 0.109 4.749 4.640 -0.000 0.000 0.230 97 D C -0.110 176.188 176.300 -0.003 0.000 1.154 97 D CA -0.122 53.872 54.000 -0.011 0.000 0.859 97 D CB 0.639 41.434 40.800 -0.009 0.000 1.045 97 D HN 0.457 nan 8.370 nan 0.000 0.495 98 R N 1.549 122.054 120.500 0.009 0.000 2.466 98 R HA 0.147 4.487 4.340 -0.000 0.000 0.279 98 R C 0.677 176.991 176.300 0.023 0.000 0.976 98 R CA -0.342 55.773 56.100 0.024 0.000 1.081 98 R CB 0.337 30.667 30.300 0.051 0.000 1.215 98 R HN 0.343 nan 8.270 nan 0.000 0.546 99 S N -0.141 115.568 115.700 0.015 0.000 2.687 99 S HA 0.538 5.007 4.470 -0.000 0.000 0.283 99 S C -0.117 174.489 174.600 0.010 0.000 1.170 99 S CA -0.770 57.438 58.200 0.014 0.000 1.008 99 S CB 1.358 64.564 63.200 0.011 0.000 1.026 99 S HN 0.079 nan 8.310 nan 0.000 0.541 100 L N 1.350 122.579 121.223 0.009 0.000 2.385 100 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 100 L C -1.111 175.762 176.870 0.005 0.000 0.990 100 L CA -0.853 53.991 54.840 0.007 0.000 0.821 100 L CB 2.023 44.086 42.059 0.007 0.000 1.279 100 L HN 0.663 nan 8.230 nan 0.000 0.412 101 D N 2.661 123.063 120.400 0.003 0.000 2.210 101 D HA 0.614 5.254 4.640 -0.000 0.000 0.249 101 D C -1.021 175.280 176.300 0.002 0.000 1.062 101 D CA 0.045 54.047 54.000 0.002 0.000 0.891 101 D CB 1.896 42.697 40.800 0.001 0.000 1.186 101 D HN 0.052 nan 8.370 nan 0.000 0.432 102 L N 2.792 124.016 121.223 0.002 0.000 2.516 102 L HA 0.362 4.702 4.340 -0.000 0.000 0.267 102 L C -1.318 175.553 176.870 0.000 0.000 0.957 102 L CA -0.686 54.155 54.840 0.001 0.000 0.860 102 L CB 1.558 43.618 42.059 0.001 0.000 1.265 102 L HN 0.175 nan 8.230 nan 0.000 0.403 103 N N 3.345 122.045 118.700 -0.000 0.000 2.359 103 N HA -0.016 4.724 4.740 -0.000 0.000 0.261 103 N C 0.656 176.166 175.510 -0.001 0.000 1.267 103 N CA 0.157 53.206 53.050 -0.001 0.000 0.864 103 N CB 0.572 39.058 38.487 -0.001 0.000 1.063 103 N HN 0.575 nan 8.380 nan 0.000 0.474 104 D N 2.667 123.066 120.400 -0.000 0.000 2.133 104 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 104 D C 1.293 177.592 176.300 -0.002 0.000 1.001 104 D CA 1.526 55.526 54.000 -0.001 0.000 0.844 104 D CB 0.201 41.001 40.800 0.000 0.000 0.944 104 D HN 0.537 nan 8.370 nan 0.000 0.447 105 K N 0.638 121.037 120.400 -0.002 0.000 2.001 105 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 105 K C 2.198 178.796 176.600 -0.005 0.000 1.050 105 K CA 1.142 57.428 56.287 -0.003 0.000 0.934 105 K CB -0.218 32.280 32.500 -0.003 0.000 0.718 105 K HN 0.135 nan 8.250 nan 0.000 0.443 106 E N 0.491 120.689 120.200 -0.004 0.000 2.130 106 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 106 E C 2.174 178.771 176.600 -0.006 0.000 0.998 106 E CA 1.197 57.594 56.400 -0.004 0.000 0.806 106 E CB 0.099 29.797 29.700 -0.003 0.000 0.738 106 E HN 0.165 nan 8.360 nan 0.000 0.459 107 R N 0.079 120.576 120.500 -0.005 0.000 2.062 107 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 107 R C 2.274 178.569 176.300 -0.008 0.000 1.125 107 R CA 1.488 57.585 56.100 -0.005 0.000 0.966 107 R CB 0.025 30.323 30.300 -0.003 0.000 0.861 107 R HN 0.201 nan 8.270 nan 0.000 0.433 108 Q N 0.350 120.145 119.800 -0.008 0.000 2.170 108 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 108 Q C 2.038 178.027 176.000 -0.017 0.000 0.976 108 Q CA 1.143 56.939 55.803 -0.011 0.000 0.858 108 Q CB -0.123 28.611 28.738 -0.008 0.000 0.907 108 Q HN 0.220 nan 8.270 nan 0.000 0.433 109 L N 0.716 121.930 121.223 -0.015 0.000 2.046 109 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 109 L C 2.119 178.975 176.870 -0.024 0.000 1.077 109 L CA 2.069 56.898 54.840 -0.019 0.000 0.747 109 L CB -0.906 41.144 42.059 -0.014 0.000 0.896 109 L HN 0.116 nan 8.230 nan 0.000 0.432 110 A N -1.279 121.529 122.820 -0.019 0.000 2.019 110 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 110 A C 2.208 179.775 177.584 -0.028 0.000 1.164 110 A CA 1.742 53.767 52.037 -0.020 0.000 0.644 110 A CB -0.885 18.107 19.000 -0.013 0.000 0.805 110 A HN 0.333 nan 8.150 nan 0.000 0.449 111 V N -0.270 119.627 119.914 -0.030 0.000 2.323 111 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 111 V C 2.571 178.624 176.094 -0.068 0.000 1.041 111 V CA 2.135 64.412 62.300 -0.038 0.000 1.025 111 V CB -0.809 30.998 31.823 -0.027 0.000 0.656 111 V HN 0.517 nan 8.190 nan 0.000 0.451 112 R N 0.188 120.645 120.500 -0.073 0.000 2.081 112 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 112 R C 2.662 178.885 176.300 -0.129 0.000 1.131 112 R CA 1.598 57.630 56.100 -0.113 0.000 0.960 112 R CB -0.635 29.617 30.300 -0.080 0.000 0.856 112 R HN 0.446 nan 8.270 nan 0.000 0.436 113 S N 0.099 115.751 115.700 -0.080 0.000 2.402 113 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 113 S C 1.964 176.523 174.600 -0.068 0.000 1.021 113 S CA 1.047 59.207 58.200 -0.065 0.000 0.974 113 S CB -0.100 63.078 63.200 -0.037 0.000 0.800 113 S HN 0.445 nan 8.310 nan 0.000 0.484 114 A N 1.152 123.933 122.820 -0.065 0.000 1.929 114 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 114 A C 2.026 179.562 177.584 -0.081 0.000 1.176 114 A CA 1.026 53.034 52.037 -0.049 0.000 0.628 114 A CB -0.674 18.306 19.000 -0.033 0.000 0.816 114 A HN 0.495 nan 8.150 nan 0.000 0.444 115 L N -0.095 121.032 121.223 -0.160 0.000 1.989 115 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 115 L C 2.943 179.559 176.870 -0.424 0.000 1.071 115 L CA 2.093 56.731 54.840 -0.335 0.000 0.749 115 L CB -1.316 40.438 42.059 -0.508 0.000 0.890 115 L HN 0.402 nan 8.230 nan 0.000 0.431 116 A N -0.790 121.833 122.820 -0.328 0.000 1.892 116 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 116 A C 2.405 179.980 177.584 -0.014 0.000 1.188 116 A CA 2.207 54.153 52.037 -0.151 0.000 0.631 116 A CB -1.104 17.845 19.000 -0.084 0.000 0.822 116 A HN 0.492 nan 8.150 nan 0.000 0.447 117 A N -1.370 121.438 122.820 -0.020 0.000 2.076 117 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 117 A C 2.161 179.774 177.584 0.049 0.000 1.160 117 A CA 2.132 54.182 52.037 0.021 0.000 0.653 117 A CB -1.145 17.864 19.000 0.015 0.000 0.801 117 A HN 0.447 nan 8.150 nan 0.000 0.455 118 T N -0.088 114.502 114.554 0.061 0.000 2.962 118 T HA 0.073 4.423 4.350 -0.000 0.000 0.270 118 T C 1.741 176.520 174.700 0.133 0.000 1.088 118 T CA 1.171 63.336 62.100 0.108 0.000 1.127 118 T CB -0.202 68.797 68.868 0.218 0.000 0.883 118 T HN 0.563 nan 8.240 nan 0.000 0.493 119 A N 0.894 123.827 122.820 0.189 0.000 2.278 119 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 119 A C 0.760 178.389 177.584 0.075 0.000 1.213 119 A CA -0.052 52.068 52.037 0.139 0.000 0.840 119 A CB 0.046 19.182 19.000 0.226 0.000 0.866 119 A HN 0.271 nan 8.150 nan 0.000 0.489 120 D N 0.382 120.826 120.400 0.073 0.000 2.473 120 D HA 0.498 5.138 4.640 -0.000 0.000 0.226 120 D C 1.201 177.559 176.300 0.097 0.000 1.089 120 D CA 0.379 54.421 54.000 0.071 0.000 0.883 120 D CB 1.182 42.021 40.800 0.065 0.000 1.029 120 D HN 0.104 nan 8.370 nan 0.000 0.517 121 A N 3.990 126.878 122.820 0.113 0.000 2.042 121 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 121 A C 1.656 179.360 177.584 0.200 0.000 1.167 121 A CA 1.496 53.659 52.037 0.209 0.000 0.649 121 A CB -0.040 19.075 19.000 0.192 0.000 0.809 121 A HN 0.574 nan 8.150 nan 0.000 0.457 122 D N -0.308 120.162 120.400 0.116 0.000 2.120 122 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 122 D C 2.049 178.405 176.300 0.094 0.000 0.972 122 D CA 0.918 54.967 54.000 0.082 0.000 0.837 122 D CB -0.304 40.527 40.800 0.052 0.000 0.989 122 D HN 0.450 nan 8.370 nan 0.000 0.469 123 L N 1.009 122.289 121.223 0.094 0.000 2.012 123 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 123 L C 2.591 179.545 176.870 0.139 0.000 1.073 123 L CA 0.851 55.746 54.840 0.093 0.000 0.748 123 L CB -0.313 41.792 42.059 0.076 0.000 0.891 123 L HN -0.068 nan 8.230 nan 0.000 0.431 124 V N -0.269 119.752 119.914 0.178 0.000 2.594 124 V HA -0.244 3.876 4.120 -0.000 0.000 0.253 124 V C 2.542 178.879 176.094 0.405 0.000 1.069 124 V CA 1.604 64.060 62.300 0.260 0.000 1.082 124 V CB -0.836 31.078 31.823 0.150 0.000 0.680 124 V HN 0.486 nan 8.190 nan 0.000 0.469 125 A N -0.487 122.509 122.820 0.293 0.000 1.975 125 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 125 A C 1.982 179.620 177.584 0.091 0.000 1.170 125 A CA 1.311 53.432 52.037 0.140 0.000 0.656 125 A CB -0.301 18.684 19.000 -0.025 0.000 0.821 125 A HN 0.509 nan 8.150 nan 0.000 0.449 126 D N -0.481 119.975 120.400 0.092 0.000 2.162 126 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 126 D C 2.002 178.335 176.300 0.056 0.000 0.967 126 D CA 0.814 54.847 54.000 0.055 0.000 0.840 126 D CB -0.295 40.533 40.800 0.047 0.000 0.972 126 D HN 0.444 nan 8.370 nan 0.000 0.482 127 R N 0.063 120.622 120.500 0.098 0.000 2.200 127 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 127 R C 1.214 177.504 176.300 -0.017 0.000 1.127 127 R CA 1.591 57.733 56.100 0.070 0.000 0.989 127 R CB 0.086 30.482 30.300 0.160 0.000 0.869 127 R HN 0.314 nan 8.270 nan 0.000 0.459 128 G N -1.550 107.252 108.800 0.003 0.000 2.367 128 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.181 128 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.181 128 G C -0.570 174.293 174.900 -0.061 0.000 1.000 128 G CA -0.087 44.973 45.100 -0.067 0.000 0.693 128 G HN 0.478 nan 8.290 nan 0.000 0.480 129 H N 1.700 120.836 119.070 0.111 0.000 2.928 129 H HA 0.441 4.997 4.556 -0.000 0.000 0.338 129 H C -0.039 175.415 175.328 0.211 0.000 1.047 129 H CA 0.542 56.697 56.048 0.179 0.000 1.435 129 H CB 0.696 30.609 29.762 0.251 0.000 1.428 129 H HN 0.049 nan 8.280 nan 0.000 0.590 130 E N 3.906 124.286 120.200 0.299 0.000 2.115 130 E HA 0.271 4.621 4.350 -0.000 0.000 0.282 130 E C -0.833 175.948 176.600 0.302 0.000 0.987 130 E CA -0.404 56.096 56.400 0.166 0.000 0.797 130 E CB 0.622 30.367 29.700 0.075 0.000 1.086 130 E HN 0.518 nan 8.360 nan 0.000 0.397 131 F N -0.662 119.303 119.950 0.024 0.000 2.746 131 F HA 0.371 4.898 4.527 -0.000 0.000 0.311 131 F C -1.118 174.685 175.800 0.006 0.000 1.135 131 F CA -1.010 56.995 58.000 0.009 0.000 0.954 131 F CB 1.327 40.322 39.000 -0.009 0.000 1.276 131 F HN -0.025 nan 8.300 nan 0.000 0.440 132 D N 3.012 123.495 120.400 0.140 0.000 2.551 132 D HA 0.261 4.901 4.640 -0.000 0.000 0.294 132 D C -0.715 175.670 176.300 0.142 0.000 1.201 132 D CA -0.056 53.972 54.000 0.047 0.000 0.941 132 D CB 1.306 42.123 40.800 0.029 0.000 0.995 132 D HN 0.666 nan 8.370 nan 0.000 0.502 133 R N 0.504 121.169 120.500 0.275 0.000 2.836 133 R HA 0.269 4.609 4.340 -0.000 0.000 0.269 133 R C -0.529 175.906 176.300 0.226 0.000 1.010 133 R CA -0.485 55.755 56.100 0.233 0.000 0.930 133 R CB 2.024 32.450 30.300 0.210 0.000 1.218 133 R HN -0.150 nan 8.270 nan 0.000 0.473 134 D N 0.396 120.881 120.400 0.142 0.000 2.514 134 D HA 0.053 4.693 4.640 -0.000 0.000 0.249 134 D C -0.457 175.902 176.300 0.099 0.000 1.036 134 D CA 0.576 54.646 54.000 0.116 0.000 0.911 134 D CB 0.678 41.522 40.800 0.074 0.000 1.145 134 D HN 0.462 nan 8.370 nan 0.000 0.495 135 E N 0.715 120.959 120.200 0.072 0.000 2.319 135 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 135 E C -0.701 175.891 176.600 -0.012 0.000 1.050 135 E CA -0.402 56.018 56.400 0.034 0.000 0.878 135 E CB 2.786 32.514 29.700 0.047 0.000 1.066 135 E HN -0.252 nan 8.360 nan 0.000 0.406 136 V N 2.887 122.776 119.914 -0.042 0.000 3.036 136 V HA 0.267 4.387 4.120 -0.000 0.000 0.288 136 V C -2.533 173.509 176.094 -0.087 0.000 1.407 136 V CA -1.627 60.616 62.300 -0.096 0.000 0.983 136 V CB 2.523 34.275 31.823 -0.119 0.000 1.128 136 V HN 0.615 nan 8.190 nan 0.000 0.439 137 P HA 0.217 nan 4.420 nan 0.000 0.272 137 P C -0.480 176.753 177.300 -0.111 0.000 1.230 137 P CA 0.064 63.114 63.100 -0.082 0.000 0.788 137 P CB 1.026 32.760 31.700 0.056 0.000 0.949 138 V N 2.777 122.617 119.914 -0.123 0.000 2.446 138 V HA 0.047 4.167 4.120 -0.000 0.000 0.276 138 V C 0.782 176.843 176.094 -0.055 0.000 1.030 138 V CA -0.051 62.163 62.300 -0.142 0.000 1.033 138 V CB 0.598 32.274 31.823 -0.245 0.000 0.993 138 V HN 0.250 nan 8.190 nan 0.000 0.477 139 V N 6.225 126.133 119.914 -0.010 0.000 2.472 139 V HA 0.590 4.710 4.120 -0.000 0.000 0.290 139 V C 0.045 176.180 176.094 0.070 0.000 1.037 139 V CA -0.329 61.984 62.300 0.021 0.000 0.908 139 V CB 1.898 33.705 31.823 -0.027 0.000 0.985 139 V HN 0.634 nan 8.190 nan 0.000 0.454 140 V N 2.644 122.577 119.914 0.032 0.000 3.040 140 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 140 V C 0.159 176.298 176.094 0.073 0.000 1.115 140 V CA -0.752 61.579 62.300 0.052 0.000 0.998 140 V CB 2.658 34.442 31.823 -0.065 0.000 1.042 140 V HN 0.997 nan 8.190 nan 0.000 0.433 141 S N 0.396 116.158 115.700 0.103 0.000 2.569 141 S HA 0.033 4.503 4.470 -0.000 0.000 0.274 141 S C 0.527 175.207 174.600 0.133 0.000 1.353 141 S CA -0.074 58.185 58.200 0.099 0.000 1.023 141 S CB 0.363 63.620 63.200 0.094 0.000 0.876 141 S HN 0.733 nan 8.310 nan 0.000 0.540 142 D N 0.482 120.949 120.400 0.111 0.000 2.350 142 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 142 D C 0.893 177.276 176.300 0.139 0.000 0.968 142 D CA 0.749 54.824 54.000 0.126 0.000 0.894 142 D CB -0.282 40.570 40.800 0.087 0.000 0.909 142 D HN 0.572 nan 8.370 nan 0.000 0.520 143 D N -0.509 119.967 120.400 0.127 0.000 2.378 143 D HA -0.132 4.508 4.640 -0.000 0.000 0.222 143 D C 1.625 178.001 176.300 0.127 0.000 0.980 143 D CA 0.085 54.146 54.000 0.101 0.000 0.907 143 D CB -0.168 40.679 40.800 0.079 0.000 0.899 143 D HN 0.252 nan 8.370 nan 0.000 0.527 144 F N 2.206 122.177 119.950 0.035 0.000 2.126 144 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 144 F C 1.971 177.777 175.800 0.009 0.000 1.096 144 F CA 1.275 59.293 58.000 0.031 0.000 1.255 144 F CB 0.033 39.069 39.000 0.059 0.000 0.997 144 F HN -0.136 nan 8.300 nan 0.000 0.479 145 E N -0.194 120.044 120.200 0.064 0.000 2.401 145 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 145 E C 1.052 177.589 176.600 -0.104 0.000 1.023 145 E CA 1.049 57.426 56.400 -0.038 0.000 0.859 145 E CB -0.235 29.501 29.700 0.061 0.000 0.780 145 E HN 0.596 nan 8.360 nan 0.000 0.523 146 D N -0.071 120.270 120.400 -0.098 0.000 2.389 146 D HA 0.066 4.706 4.640 -0.000 0.000 0.206 146 D C 0.935 177.157 176.300 -0.130 0.000 1.055 146 D CA -0.001 53.947 54.000 -0.086 0.000 0.856 146 D CB 0.538 41.314 40.800 -0.040 0.000 0.957 146 D HN 0.113 nan 8.370 nan 0.000 0.509 147 L N 0.803 121.899 121.223 -0.211 0.000 2.503 147 L HA -0.067 4.273 4.340 -0.000 0.000 0.287 147 L C 1.399 178.147 176.870 -0.204 0.000 1.252 147 L CA 0.097 54.802 54.840 -0.225 0.000 0.835 147 L CB 0.930 42.768 42.059 -0.369 0.000 1.099 147 L HN -0.153 nan 8.230 nan 0.000 0.516 148 V N -0.948 118.874 119.914 -0.155 0.000 3.294 148 V HA 0.110 4.230 4.120 -0.000 0.000 0.255 148 V C 0.185 176.210 176.094 -0.116 0.000 1.528 148 V CA 0.118 62.342 62.300 -0.127 0.000 1.086 148 V CB 0.619 32.389 31.823 -0.088 0.000 0.906 148 V HN 0.562 nan 8.190 nan 0.000 0.433 149 K N 1.090 121.426 120.400 -0.105 0.000 2.156 149 K HA 0.455 4.775 4.320 -0.000 0.000 0.271 149 K C 1.008 177.550 176.600 -0.098 0.000 0.995 149 K CA -0.115 56.121 56.287 -0.085 0.000 0.890 149 K CB 1.575 34.039 32.500 -0.061 0.000 1.073 149 K HN 0.081 nan 8.250 nan 0.000 0.454 150 T N 1.919 116.423 114.554 -0.084 0.000 2.674 150 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 150 T C 1.607 176.277 174.700 -0.050 0.000 1.039 150 T CA 1.214 63.266 62.100 -0.079 0.000 1.150 150 T CB 0.052 68.888 68.868 -0.055 0.000 0.864 150 T HN 0.459 nan 8.240 nan 0.000 0.427 151 Q N 0.868 120.646 119.800 -0.036 0.000 2.242 151 Q HA -0.217 4.123 4.340 -0.000 0.000 0.211 151 Q C 2.163 178.146 176.000 -0.029 0.000 0.992 151 Q CA 1.488 57.275 55.803 -0.026 0.000 0.889 151 Q CB -0.304 28.419 28.738 -0.026 0.000 0.913 151 Q HN 0.683 nan 8.270 nan 0.000 0.422 152 E N -0.374 119.804 120.200 -0.037 0.000 2.152 152 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 152 E C 2.082 178.680 176.600 -0.003 0.000 0.983 152 E CA 0.751 57.135 56.400 -0.027 0.000 0.818 152 E CB 0.200 29.875 29.700 -0.042 0.000 0.758 152 E HN 0.109 nan 8.360 nan 0.000 0.467 153 V N 0.903 120.809 119.914 -0.014 0.000 2.515 153 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 153 V C 2.257 178.409 176.094 0.096 0.000 1.058 153 V CA 0.986 63.320 62.300 0.057 0.000 1.064 153 V CB -0.215 31.592 31.823 -0.028 0.000 0.675 153 V HN 0.120 nan 8.190 nan 0.000 0.461 154 V N 0.019 119.958 119.914 0.043 0.000 2.261 154 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 154 V C 2.571 178.625 176.094 -0.068 0.000 1.047 154 V CA 2.446 64.749 62.300 0.005 0.000 1.015 154 V CB -0.794 30.998 31.823 -0.052 0.000 0.642 154 V HN 0.570 nan 8.190 nan 0.000 0.446 155 S N 0.303 115.973 115.700 -0.050 0.000 2.359 155 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 155 S C 1.920 176.522 174.600 0.004 0.000 1.035 155 S CA 1.858 60.032 58.200 -0.043 0.000 1.018 155 S CB -0.543 62.645 63.200 -0.020 0.000 0.876 155 S HN 0.458 nan 8.310 nan 0.000 0.448 156 L N 1.837 123.089 121.223 0.049 0.000 2.079 156 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 156 L C 1.834 178.752 176.870 0.081 0.000 1.081 156 L CA 1.623 56.514 54.840 0.086 0.000 0.752 156 L CB -0.752 41.399 42.059 0.153 0.000 0.896 156 L HN 0.297 nan 8.230 nan 0.000 0.433 157 L N -0.895 120.394 121.223 0.110 0.000 2.156 157 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 157 L C 2.408 179.343 176.870 0.108 0.000 1.095 157 L CA 1.013 55.938 54.840 0.140 0.000 0.770 157 L CB -0.460 41.762 42.059 0.272 0.000 0.914 157 L HN 0.343 nan 8.230 nan 0.000 0.439 158 E N 0.245 120.465 120.200 0.032 0.000 2.216 158 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 158 E C 2.248 178.864 176.600 0.026 0.000 0.988 158 E CA 0.869 57.278 56.400 0.014 0.000 0.834 158 E CB -0.036 29.600 29.700 -0.107 0.000 0.772 158 E HN 0.466 nan 8.360 nan 0.000 0.479 159 A N 1.055 123.887 122.820 0.019 0.000 1.968 159 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 159 A C 1.967 179.555 177.584 0.007 0.000 1.169 159 A CA 0.674 52.726 52.037 0.024 0.000 0.638 159 A CB -0.229 18.793 19.000 0.036 0.000 0.812 159 A HN 0.127 nan 8.150 nan 0.000 0.446 160 L N -0.106 121.102 121.223 -0.025 0.000 2.612 160 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 160 L C -0.383 176.460 176.870 -0.045 0.000 1.140 160 L CA -0.066 54.706 54.840 -0.113 0.000 0.896 160 L CB -0.330 41.608 42.059 -0.202 0.000 1.065 160 L HN 0.303 nan 8.230 nan 0.000 0.447 161 D N -0.112 120.302 120.400 0.025 0.000 2.686 161 D HA -0.167 4.473 4.640 -0.000 0.000 0.235 161 D C 0.800 177.163 176.300 0.105 0.000 1.160 161 D CA 0.564 54.606 54.000 0.071 0.000 0.645 161 D CB -1.007 39.833 40.800 0.067 0.000 1.039 161 D HN 0.170 nan 8.370 nan 0.000 0.423 162 V N -0.825 119.147 119.914 0.097 0.000 3.485 162 V HA -0.039 4.081 4.120 -0.000 0.000 0.280 162 V C 1.721 177.889 176.094 0.123 0.000 1.495 162 V CA 0.226 62.579 62.300 0.088 0.000 1.018 162 V CB 0.403 32.203 31.823 -0.038 0.000 0.818 162 V HN 0.307 nan 8.190 nan 0.000 0.436 163 H N 1.880 120.987 119.070 0.062 0.000 2.518 163 H HA -0.068 4.488 4.556 -0.000 0.000 0.292 163 H C 2.067 177.441 175.328 0.077 0.000 1.068 163 H CA 1.517 57.608 56.048 0.072 0.000 1.275 163 H CB 0.177 29.977 29.762 0.063 0.000 1.375 163 H HN 0.405 nan 8.280 nan 0.000 0.563 164 A N -0.195 122.655 122.820 0.050 0.000 2.067 164 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 164 A C 2.093 179.667 177.584 -0.017 0.000 1.158 164 A CA 1.656 53.697 52.037 0.007 0.000 0.661 164 A CB -0.352 18.685 19.000 0.062 0.000 0.801 164 A HN 0.579 nan 8.150 nan 0.000 0.452 165 D N -0.329 120.086 120.400 0.025 0.000 2.183 165 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 165 D C 1.593 177.888 176.300 -0.009 0.000 0.969 165 D CA 0.867 54.904 54.000 0.062 0.000 0.842 165 D CB -0.158 40.728 40.800 0.144 0.000 0.957 165 D HN 0.483 nan 8.370 nan 0.000 0.484 166 I N 0.189 120.693 120.570 -0.109 0.000 2.617 166 I HA -0.128 4.042 4.170 -0.000 0.000 0.256 166 I C 1.459 177.484 176.117 -0.153 0.000 1.167 166 I CA 0.514 61.739 61.300 -0.124 0.000 1.469 166 I CB -0.051 37.844 38.000 -0.175 0.000 1.098 166 I HN -0.058 nan 8.210 nan 0.000 0.436 167 D N 0.772 121.043 120.400 -0.214 0.000 2.144 167 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 167 D C 2.165 178.434 176.300 -0.052 0.000 0.984 167 D CA 0.974 54.901 54.000 -0.120 0.000 0.834 167 D CB -0.188 40.561 40.800 -0.086 0.000 0.955 167 D HN 0.241 nan 8.370 nan 0.000 0.465 168 R N 0.687 121.164 120.500 -0.039 0.000 2.073 168 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 168 R C 1.681 177.971 176.300 -0.016 0.000 1.134 168 R CA 1.540 57.629 56.100 -0.018 0.000 0.952 168 R CB -0.147 30.148 30.300 -0.009 0.000 0.850 168 R HN 0.057 nan 8.270 nan 0.000 0.433 169 A N 0.233 123.045 122.820 -0.014 0.000 2.276 169 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 169 A C 0.446 178.027 177.584 -0.006 0.000 1.230 169 A CA 0.433 52.467 52.037 -0.005 0.000 0.844 169 A CB -0.030 18.975 19.000 0.009 0.000 0.860 169 A HN 0.355 nan 8.150 nan 0.000 0.486 170 D N 0.906 121.299 120.400 -0.012 0.000 3.072 170 D HA 0.215 4.855 4.640 -0.000 0.000 0.250 170 D C -0.429 175.869 176.300 -0.004 0.000 1.304 170 D CA 0.154 54.149 54.000 -0.009 0.000 0.861 170 D CB -0.335 40.459 40.800 -0.011 0.000 1.062 170 D HN 0.520 nan 8.370 nan 0.000 0.481 171 E N -0.401 119.799 120.200 -0.000 0.000 2.304 171 E HA 0.275 4.625 4.350 -0.000 0.000 0.277 171 E C -0.669 175.943 176.600 0.020 0.000 0.898 171 E CA -0.785 55.620 56.400 0.009 0.000 0.764 171 E CB 1.634 31.340 29.700 0.011 0.000 1.216 171 E HN 0.155 nan 8.360 nan 0.000 0.419 172 T N -0.324 114.252 114.554 0.037 0.000 2.929 172 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 172 T C -0.257 174.517 174.700 0.123 0.000 1.014 172 T CA -0.971 61.176 62.100 0.080 0.000 1.051 172 T CB 1.797 70.709 68.868 0.073 0.000 1.028 172 T HN 0.311 nan 8.240 nan 0.000 0.485 173 K N 2.236 122.721 120.400 0.142 0.000 2.358 173 K HA 0.443 4.763 4.320 -0.000 0.000 0.260 173 K C -0.806 175.849 176.600 0.093 0.000 0.956 173 K CA -0.859 55.486 56.287 0.096 0.000 0.834 173 K CB 0.910 33.440 32.500 0.050 0.000 1.102 173 K HN 0.682 nan 8.250 nan 0.000 0.431 174 I N 5.613 126.193 120.570 0.016 0.000 2.278 174 I HA 0.080 4.250 4.170 -0.000 0.000 0.296 174 I C 0.334 176.387 176.117 -0.106 0.000 1.121 174 I CA -0.425 60.781 61.300 -0.156 0.000 1.267 174 I CB 0.464 38.362 38.000 -0.169 0.000 1.447 174 I HN 0.531 nan 8.210 nan 0.000 0.509 175 K N 3.839 124.179 120.400 -0.100 0.000 2.457 175 K HA 0.201 4.521 4.320 -0.000 0.000 0.269 175 K C 0.346 176.907 176.600 -0.064 0.000 0.969 175 K CA -0.120 56.129 56.287 -0.064 0.000 0.921 175 K CB 0.402 32.870 32.500 -0.054 0.000 0.940 175 K HN 0.692 nan 8.250 nan 0.000 0.517 176 A N 0.887 123.681 122.820 -0.043 0.000 2.301 176 A HA 0.674 4.994 4.320 -0.000 0.000 0.312 176 A C 0.264 177.825 177.584 -0.038 0.000 1.182 176 A CA 0.328 52.342 52.037 -0.038 0.000 0.826 176 A CB 0.570 19.554 19.000 -0.027 0.000 1.134 176 A HN 0.786 nan 8.150 nan 0.000 0.501 177 G N 0.560 109.337 108.800 -0.039 0.000 2.462 177 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.685 177 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.685 177 G C 0.071 174.946 174.900 -0.041 0.000 1.295 177 G CA -0.045 45.034 45.100 -0.035 0.000 0.941 177 G HN 0.721 nan 8.290 nan 0.000 0.554 178 Q N -0.113 119.666 119.800 -0.036 0.000 2.482 178 Q HA 0.099 4.439 4.340 -0.000 0.000 0.209 178 Q C 2.550 178.525 176.000 -0.041 0.000 0.961 178 Q CA 0.962 56.743 55.803 -0.037 0.000 0.945 178 Q CB -0.105 28.615 28.738 -0.030 0.000 1.012 178 Q HN 0.940 nan 8.270 nan 0.000 0.515 179 G N 0.652 109.426 108.800 -0.043 0.000 2.469 179 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.220 179 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.220 179 G C 1.339 176.211 174.900 -0.047 0.000 1.136 179 G CA 1.128 46.202 45.100 -0.043 0.000 0.759 179 G HN 0.403 nan 8.290 nan 0.000 0.562 180 S N 1.302 116.964 115.700 -0.062 0.000 2.401 180 S HA -0.238 4.231 4.470 -0.000 0.000 0.236 180 S C 2.677 177.246 174.600 -0.052 0.000 1.058 180 S CA 2.442 60.596 58.200 -0.078 0.000 1.151 180 S CB -0.760 62.388 63.200 -0.088 0.000 1.049 180 S HN 0.863 nan 8.310 nan 0.000 0.432 181 A N 0.917 123.712 122.820 -0.042 0.000 2.131 181 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 181 A C 2.011 179.581 177.584 -0.023 0.000 1.158 181 A CA 1.323 53.342 52.037 -0.029 0.000 0.665 181 A CB -0.437 18.547 19.000 -0.026 0.000 0.795 181 A HN 0.711 nan 8.150 nan 0.000 0.460 182 R N -1.462 119.022 120.500 -0.027 0.000 2.552 182 R HA 0.323 4.663 4.340 -0.000 0.000 0.314 182 R C 0.864 177.156 176.300 -0.014 0.000 1.041 182 R CA 0.369 56.455 56.100 -0.023 0.000 1.076 182 R CB 0.053 30.333 30.300 -0.033 0.000 1.290 182 R HN 0.562 nan 8.270 nan 0.000 0.563 183 G N 2.006 110.802 108.800 -0.007 0.000 2.160 183 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 183 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 183 G C 0.330 175.241 174.900 0.019 0.000 1.022 183 G CA -0.135 44.971 45.100 0.011 0.000 0.741 183 G HN 0.398 nan 8.290 nan 0.000 0.508 184 R N -0.548 119.951 120.500 -0.002 0.000 2.690 184 R HA 0.277 4.617 4.340 -0.000 0.000 0.419 184 R C 1.704 177.986 176.300 -0.030 0.000 1.090 184 R CA 0.022 56.124 56.100 0.004 0.000 1.064 184 R CB 0.384 30.678 30.300 -0.009 0.000 1.391 184 R HN 0.313 nan 8.270 nan 0.000 0.586 185 K N 0.514 120.869 120.400 -0.074 0.000 2.103 185 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 185 K C -0.197 176.186 176.600 -0.362 0.000 1.048 185 K CA 1.492 57.623 56.287 -0.261 0.000 0.930 185 K CB 0.148 32.406 32.500 -0.403 0.000 0.716 185 K HN 0.095 nan 8.250 nan 0.000 0.444 186 Y N -0.553 119.744 120.300 -0.005 0.000 2.596 186 Y HA 0.380 4.930 4.550 -0.000 0.000 0.326 186 Y C -0.222 175.675 175.900 -0.005 0.000 1.167 186 Y CA -1.004 57.093 58.100 -0.004 0.000 1.246 186 Y CB 1.462 39.920 38.460 -0.003 0.000 1.347 186 Y HN 0.002 nan 8.280 nan 0.000 0.515 187 R N 0.630 121.247 120.500 0.195 0.000 2.736 187 R HA 0.511 4.851 4.340 -0.000 0.000 0.250 187 R C -2.162 174.185 176.300 0.079 0.000 1.098 187 R CA -0.963 55.195 56.100 0.097 0.000 0.978 187 R CB 1.171 31.503 30.300 0.054 0.000 1.263 187 R HN 0.818 nan 8.270 nan 0.000 0.460 188 R N 2.200 122.729 120.500 0.048 0.000 2.725 188 R HA 0.685 5.024 4.340 -0.000 0.000 0.277 188 R C -2.601 173.708 176.300 0.014 0.000 0.987 188 R CA -2.090 54.029 56.100 0.030 0.000 0.901 188 R CB 1.712 32.025 30.300 0.022 0.000 1.207 188 R HN 0.487 nan 8.270 nan 0.000 0.463 189 P HA 0.030 nan 4.420 nan 0.000 0.266 189 P C -0.886 176.410 177.300 -0.007 0.000 1.193 189 P CA -0.014 63.077 63.100 -0.016 0.000 0.770 189 P CB 0.669 32.350 31.700 -0.030 0.000 0.836 190 A N 2.262 125.073 122.820 -0.014 0.000 2.309 190 A HA 0.455 4.775 4.320 -0.000 0.000 0.290 190 A C 1.035 178.647 177.584 0.048 0.000 1.206 190 A CA 0.078 52.128 52.037 0.022 0.000 0.850 190 A CB -0.118 18.901 19.000 0.031 0.000 1.118 190 A HN 0.594 nan 8.150 nan 0.000 0.523 191 S N 3.623 119.375 115.700 0.087 0.000 3.164 191 S HA 0.521 4.991 4.470 -0.000 0.000 0.198 191 S C 0.443 175.129 174.600 0.144 0.000 1.108 191 S CA -0.323 57.961 58.200 0.141 0.000 1.501 191 S CB -0.556 62.697 63.200 0.089 0.000 0.788 191 S HN 0.563 nan 8.310 nan 0.000 0.552 192 I N 1.890 122.462 120.570 0.004 0.000 2.575 192 I HA 0.328 4.498 4.170 -0.000 0.000 0.285 192 I C -0.447 175.502 176.117 -0.281 0.000 1.085 192 I CA -0.472 60.682 61.300 -0.244 0.000 1.403 192 I CB 0.912 38.636 38.000 -0.460 0.000 1.409 192 I HN 0.438 nan 8.210 nan 0.000 0.557 193 L N 7.131 128.128 121.223 -0.377 0.000 2.287 193 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 193 L C -1.253 175.350 176.870 -0.445 0.000 1.022 193 L CA 0.209 54.889 54.840 -0.266 0.000 0.814 193 L CB 0.486 42.424 42.059 -0.201 0.000 1.217 193 L HN 0.235 nan 8.230 nan 0.000 0.420 194 F N 5.239 125.120 119.950 -0.114 0.000 2.385 194 F HA 0.481 5.008 4.527 -0.000 0.000 0.360 194 F C -0.013 175.695 175.800 -0.153 0.000 1.122 194 F CA -0.675 57.250 58.000 -0.125 0.000 1.090 194 F CB 1.411 40.441 39.000 0.051 0.000 1.150 194 F HN 0.116 nan 8.300 nan 0.000 0.472 195 V N 3.480 123.284 119.914 -0.183 0.000 2.311 195 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 195 V C 0.334 176.402 176.094 -0.043 0.000 1.022 195 V CA -0.640 61.537 62.300 -0.205 0.000 0.830 195 V CB 0.851 32.332 31.823 -0.569 0.000 1.012 195 V HN 0.917 nan 8.190 nan 0.000 0.452 196 T N 1.283 115.882 114.554 0.074 0.000 2.946 196 T HA 0.389 4.739 4.350 -0.000 0.000 0.295 196 T C 0.977 175.738 174.700 0.101 0.000 1.143 196 T CA 0.344 62.525 62.100 0.135 0.000 0.944 196 T CB 1.634 70.614 68.868 0.186 0.000 1.800 196 T HN 0.414 nan 8.240 nan 0.000 0.590 197 S N -1.420 114.341 115.700 0.102 0.000 2.818 197 S HA 0.160 4.630 4.470 -0.000 0.000 0.251 197 S C 1.141 175.778 174.600 0.061 0.000 1.083 197 S CA 0.025 58.275 58.200 0.082 0.000 0.871 197 S CB -0.173 63.079 63.200 0.087 0.000 0.831 197 S HN 0.651 nan 8.310 nan 0.000 0.470 198 D N 1.247 121.681 120.400 0.057 0.000 2.259 198 D HA 0.251 4.891 4.640 -0.000 0.000 0.216 198 D C 0.180 176.498 176.300 0.031 0.000 0.961 198 D CA 0.831 54.854 54.000 0.039 0.000 0.878 198 D CB 0.429 41.249 40.800 0.032 0.000 1.009 198 D HN 0.550 nan 8.370 nan 0.000 0.490 199 E N -0.659 119.561 120.200 0.033 0.000 2.423 199 E HA 0.340 4.690 4.350 -0.000 0.000 0.280 199 E C -2.823 173.795 176.600 0.029 0.000 1.030 199 E CA -1.800 54.613 56.400 0.022 0.000 0.812 199 E CB 2.355 32.059 29.700 0.006 0.000 1.313 199 E HN -0.229 nan 8.360 nan 0.000 0.456 200 P HA 0.006 nan 4.420 nan 0.000 0.276 200 P C -0.468 176.833 177.300 0.003 0.000 1.243 200 P CA -0.139 62.979 63.100 0.030 0.000 0.768 200 P CB 0.731 32.444 31.700 0.022 0.000 0.856 201 S N 2.958 118.667 115.700 0.015 0.000 3.184 201 S HA -0.072 4.398 4.470 -0.000 0.000 0.376 201 S C 1.091 175.613 174.600 -0.130 0.000 1.163 201 S CA 0.351 58.495 58.200 -0.093 0.000 1.314 201 S CB -0.873 62.261 63.200 -0.111 0.000 0.962 201 S HN 0.415 nan 8.310 nan 0.000 0.543 202 T N 5.072 119.549 114.554 -0.130 0.000 3.035 202 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 202 T C 1.983 176.596 174.700 -0.146 0.000 1.109 202 T CA 1.002 63.036 62.100 -0.110 0.000 1.119 202 T CB -0.183 68.631 68.868 -0.090 0.000 0.900 202 T HN 0.763 nan 8.240 nan 0.000 0.503 203 A N 0.881 123.570 122.820 -0.219 0.000 1.975 203 A HA 0.514 4.834 4.320 -0.000 0.000 0.215 203 A C 2.441 179.871 177.584 -0.257 0.000 1.170 203 A CA 1.140 53.034 52.037 -0.237 0.000 0.656 203 A CB -0.541 18.271 19.000 -0.312 0.000 0.821 203 A HN 0.476 nan 8.150 nan 0.000 0.449 204 A N 0.736 123.347 122.820 -0.347 0.000 1.924 204 A HA 0.060 4.380 4.320 -0.000 0.000 0.211 204 A C 2.120 179.561 177.584 -0.239 0.000 1.198 204 A CA 0.962 52.726 52.037 -0.455 0.000 0.657 204 A CB -0.475 17.859 19.000 -1.110 0.000 0.852 204 A HN 0.610 nan 8.150 nan 0.000 0.454 205 R N 0.350 120.760 120.500 -0.150 0.000 2.189 205 R HA -0.295 4.045 4.340 -0.000 0.000 0.252 205 R C 1.529 177.817 176.300 -0.020 0.000 1.134 205 R CA 2.336 58.410 56.100 -0.044 0.000 0.954 205 R CB -1.018 29.261 30.300 -0.034 0.000 0.890 205 R HN 0.405 nan 8.270 nan 0.000 0.443 206 N N 0.328 119.005 118.700 -0.038 0.000 2.573 206 N HA 0.039 4.779 4.740 -0.000 0.000 0.187 206 N C -0.016 175.494 175.510 -0.000 0.000 1.107 206 N CA 0.238 53.276 53.050 -0.019 0.000 0.918 206 N CB -0.038 38.432 38.487 -0.028 0.000 0.966 206 N HN 0.216 nan 8.380 nan 0.000 0.448 207 L N 0.865 122.095 121.223 0.011 0.000 2.514 207 L HA 0.032 4.372 4.340 -0.000 0.000 0.280 207 L C 0.599 177.506 176.870 0.062 0.000 1.223 207 L CA -0.646 54.225 54.840 0.052 0.000 0.864 207 L CB 0.189 42.310 42.059 0.102 0.000 1.118 207 L HN 0.119 nan 8.230 nan 0.000 0.494 208 A N 3.431 126.280 122.820 0.049 0.000 2.509 208 A HA 0.289 4.609 4.320 -0.000 0.000 0.282 208 A C 1.313 178.923 177.584 0.043 0.000 1.159 208 A CA 0.710 52.766 52.037 0.031 0.000 0.863 208 A CB -1.124 17.884 19.000 0.013 0.000 1.029 208 A HN 1.189 nan 8.150 nan 0.000 0.542 209 G N 0.801 109.627 108.800 0.043 0.000 2.143 209 G HA2 0.133 4.093 3.960 -0.000 0.000 0.248 209 G HA3 0.133 4.093 3.960 -0.000 0.000 0.248 209 G C 0.452 175.401 174.900 0.082 0.000 0.991 209 G CA 0.433 45.563 45.100 0.050 0.000 0.689 209 G HN 2.143 nan 8.290 nan 0.000 0.522 210 A N -0.392 122.498 122.820 0.117 0.000 2.293 210 A HA 0.684 5.004 4.320 -0.000 0.000 0.302 210 A C -0.102 177.576 177.584 0.157 0.000 1.119 210 A CA -0.238 51.916 52.037 0.194 0.000 0.823 210 A CB 0.821 20.041 19.000 0.367 0.000 1.097 210 A HN 0.230 nan 8.150 nan 0.000 0.491 211 D N 0.523 121.024 120.400 0.168 0.000 2.619 211 D HA 0.468 5.108 4.640 -0.000 0.000 0.241 211 D C -0.757 175.643 176.300 0.166 0.000 1.087 211 D CA -0.041 54.030 54.000 0.118 0.000 0.851 211 D CB 2.164 43.001 40.800 0.062 0.000 1.474 211 D HN 0.471 nan 8.370 nan 0.000 0.478 212 V N -1.092 118.896 119.914 0.123 0.000 2.547 212 V HA 0.986 5.106 4.120 -0.000 0.000 0.299 212 V C -0.390 175.741 176.094 0.063 0.000 1.040 212 V CA -0.497 61.881 62.300 0.130 0.000 0.913 212 V CB 1.294 33.171 31.823 0.090 0.000 0.992 212 V HN 0.688 nan 8.190 nan 0.000 0.449 213 A N 2.666 125.513 122.820 0.045 0.000 2.569 213 A HA 0.891 5.211 4.320 -0.000 0.000 0.290 213 A C -0.309 177.280 177.584 0.008 0.000 1.136 213 A CA -0.647 51.394 52.037 0.007 0.000 0.710 213 A CB 1.878 20.858 19.000 -0.033 0.000 1.303 213 A HN 0.910 nan 8.150 nan 0.000 0.413 214 T N 0.543 115.102 114.554 0.007 0.000 2.855 214 T HA 0.528 4.878 4.350 -0.000 0.000 0.281 214 T C 1.436 176.149 174.700 0.022 0.000 1.007 214 T CA 0.373 62.486 62.100 0.022 0.000 1.009 214 T CB 1.526 70.410 68.868 0.027 0.000 0.983 214 T HN 1.285 nan 8.240 nan 0.000 0.455 215 A N 2.288 125.136 122.820 0.046 0.000 1.948 215 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 215 A C 2.362 179.986 177.584 0.066 0.000 1.177 215 A CA 2.457 54.541 52.037 0.079 0.000 0.636 215 A CB -0.907 18.164 19.000 0.119 0.000 0.815 215 A HN 0.867 nan 8.150 nan 0.000 0.449 216 S N -0.065 115.665 115.700 0.050 0.000 2.461 216 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 216 S C 1.214 175.831 174.600 0.028 0.000 1.005 216 S CA 1.087 59.311 58.200 0.040 0.000 0.942 216 S CB -0.242 62.979 63.200 0.034 0.000 0.776 216 S HN 0.860 nan 8.310 nan 0.000 0.514 217 E N 0.227 120.441 120.200 0.023 0.000 2.715 217 E HA 0.359 4.709 4.350 -0.000 0.000 0.224 217 E C -0.012 176.593 176.600 0.009 0.000 0.962 217 E CA -0.422 55.987 56.400 0.015 0.000 1.145 217 E CB 0.270 29.979 29.700 0.013 0.000 1.083 217 E HN 0.224 nan 8.360 nan 0.000 0.506 218 V N 2.936 122.853 119.914 0.006 0.000 2.617 218 V HA 0.040 4.160 4.120 -0.000 0.000 0.304 218 V C -0.421 175.670 176.094 -0.005 0.000 1.040 218 V CA 0.247 62.542 62.300 -0.008 0.000 1.149 218 V CB -0.026 31.779 31.823 -0.030 0.000 0.914 218 V HN 0.547 nan 8.190 nan 0.000 0.487 219 N N 3.516 122.211 118.700 -0.008 0.000 2.813 219 N HA 0.406 5.146 4.740 -0.000 0.000 0.320 219 N C 0.600 176.104 175.510 -0.010 0.000 1.315 219 N CA -0.092 52.955 53.050 -0.006 0.000 0.871 219 N CB 0.531 39.017 38.487 -0.002 0.000 1.241 219 N HN 0.408 nan 8.380 nan 0.000 0.602 220 T N -0.747 113.802 114.554 -0.008 0.000 2.929 220 T HA -0.063 4.287 4.350 -0.000 0.000 0.271 220 T C 1.024 175.722 174.700 -0.003 0.000 1.085 220 T CA 1.110 63.205 62.100 -0.008 0.000 1.125 220 T CB -0.270 68.594 68.868 -0.006 0.000 0.874 220 T HN 0.451 nan 8.240 nan 0.000 0.494 221 E N 1.341 121.540 120.200 -0.001 0.000 2.033 221 E HA -0.120 4.230 4.350 -0.000 0.000 0.189 221 E C 2.036 178.638 176.600 0.003 0.000 0.979 221 E CA 1.448 57.850 56.400 0.003 0.000 0.802 221 E CB -0.103 29.600 29.700 0.005 0.000 0.763 221 E HN 0.660 nan 8.360 nan 0.000 0.449 222 D N 0.745 121.143 120.400 -0.003 0.000 2.178 222 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 222 D C 1.768 178.057 176.300 -0.019 0.000 0.974 222 D CA 0.523 54.518 54.000 -0.009 0.000 0.841 222 D CB -0.261 40.527 40.800 -0.020 0.000 0.953 222 D HN 0.052 nan 8.370 nan 0.000 0.478 223 L N -0.163 121.049 121.223 -0.019 0.000 2.217 223 L HA 0.271 4.611 4.340 -0.000 0.000 0.211 223 L C 0.961 177.832 176.870 0.003 0.000 1.107 223 L CA 0.762 55.592 54.840 -0.016 0.000 0.783 223 L CB -0.297 41.752 42.059 -0.016 0.000 0.919 223 L HN 0.186 nan 8.230 nan 0.000 0.442 224 A N -0.370 122.456 122.820 0.010 0.000 3.422 224 A HA 0.434 4.754 4.320 -0.000 0.000 0.271 224 A C -2.551 175.047 177.584 0.023 0.000 1.104 224 A CA -0.794 51.257 52.037 0.024 0.000 0.899 224 A CB -0.272 18.737 19.000 0.016 0.000 1.309 224 A HN -0.061 nan 8.150 nan 0.000 0.580 225 P HA 0.123 nan 4.420 nan 0.000 0.261 225 P C 1.102 178.412 177.300 0.017 0.000 1.173 225 P CA 2.261 65.374 63.100 0.022 0.000 0.760 225 P CB 0.684 32.400 31.700 0.028 0.000 0.783 226 G N 2.872 111.678 108.800 0.011 0.000 2.184 226 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.264 226 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.264 226 G C 0.861 175.766 174.900 0.008 0.000 0.975 226 G CA 0.359 45.464 45.100 0.008 0.000 0.642 226 G HN 1.074 nan 8.290 nan 0.000 0.536 227 G N -1.439 107.367 108.800 0.010 0.000 2.176 227 G HA2 0.200 4.160 3.960 -0.000 0.000 0.253 227 G HA3 0.200 4.160 3.960 -0.000 0.000 0.253 227 G C 0.712 175.620 174.900 0.013 0.000 0.979 227 G CA 1.186 46.291 45.100 0.009 0.000 0.641 227 G HN 2.317 nan 8.290 nan 0.000 0.530 228 A N 0.986 123.816 122.820 0.017 0.000 2.362 228 A HA 0.744 5.064 4.320 -0.000 0.000 0.276 228 A C -1.782 175.824 177.584 0.036 0.000 1.153 228 A CA -0.980 51.071 52.037 0.024 0.000 0.813 228 A CB 0.793 19.806 19.000 0.022 0.000 1.081 228 A HN 0.187 nan 8.150 nan 0.000 0.507 229 P HA 0.526 nan 4.420 nan 0.000 0.281 229 P C 0.427 177.765 177.300 0.064 0.000 1.264 229 P CA 0.631 63.755 63.100 0.039 0.000 0.824 229 P CB 1.037 32.752 31.700 0.025 0.000 1.092 230 G N 0.023 108.860 108.800 0.062 0.000 2.600 230 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 230 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 230 G C -0.265 174.695 174.900 0.100 0.000 1.142 230 G CA -0.644 44.503 45.100 0.079 0.000 0.994 230 G HN 0.643 nan 8.290 nan 0.000 0.511 231 R N 0.086 120.605 120.500 0.031 0.000 2.349 231 R HA 0.546 4.886 4.340 -0.000 0.000 0.299 231 R C 0.583 176.641 176.300 -0.402 0.000 1.027 231 R CA -1.065 54.996 56.100 -0.065 0.000 0.958 231 R CB 0.529 30.835 30.300 0.009 0.000 1.047 231 R HN 0.401 nan 8.270 nan 0.000 0.468 232 L N 4.481 125.087 121.223 -1.029 0.000 2.638 232 L HA 0.101 4.440 4.340 -0.000 0.000 0.273 232 L C -0.933 175.630 176.870 -0.512 0.000 1.147 232 L CA 1.218 55.581 54.840 -0.795 0.000 0.941 232 L CB 0.268 41.767 42.059 -0.934 0.000 1.251 232 L HN 0.609 nan 8.230 nan 0.000 0.479 233 T N 3.958 118.310 114.554 -0.336 0.000 2.918 233 T HA 0.590 4.940 4.350 -0.000 0.000 0.286 233 T C -0.782 173.780 174.700 -0.230 0.000 1.026 233 T CA -0.492 61.445 62.100 -0.271 0.000 1.031 233 T CB 2.058 70.891 68.868 -0.058 0.000 1.046 233 T HN 0.444 nan 8.240 nan 0.000 0.479 234 V N 3.430 123.139 119.914 -0.342 0.000 2.419 234 V HA 0.637 4.757 4.120 -0.000 0.000 0.287 234 V C -1.524 174.460 176.094 -0.183 0.000 1.017 234 V CA -0.703 61.446 62.300 -0.252 0.000 0.844 234 V CB -0.155 31.396 31.823 -0.454 0.000 1.011 234 V HN 0.719 nan 8.190 nan 0.000 0.429 235 F N 3.240 123.094 119.950 -0.159 0.000 2.364 235 F HA 0.689 5.216 4.527 0.000 0.000 0.316 235 F C 1.065 176.802 175.800 -0.103 0.000 1.133 235 F CA -0.320 57.631 58.000 -0.082 0.000 1.051 235 F CB 1.357 40.340 39.000 -0.028 0.000 1.342 235 F HN 0.422 nan 8.300 nan 0.000 0.507 236 T N -0.337 114.328 114.554 0.183 0.000 2.888 236 T HA 0.205 4.555 4.350 -0.000 0.000 0.284 236 T C 0.830 175.603 174.700 0.122 0.000 1.017 236 T CA -0.413 61.754 62.100 0.112 0.000 1.022 236 T CB 1.484 70.439 68.868 0.143 0.000 1.013 236 T HN 0.640 nan 8.240 nan 0.000 0.465 237 E N 2.264 122.515 120.200 0.084 0.000 2.113 237 E HA -0.174 4.176 4.350 -0.000 0.000 0.210 237 E C 1.879 178.516 176.600 0.062 0.000 1.040 237 E CA 2.638 59.071 56.400 0.055 0.000 0.847 237 E CB -0.475 29.254 29.700 0.048 0.000 0.755 237 E HN 0.492 nan 8.360 nan 0.000 0.459 238 S N -0.189 115.559 115.700 0.080 0.000 2.371 238 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 238 S C 1.940 176.604 174.600 0.107 0.000 1.029 238 S CA 0.726 58.973 58.200 0.079 0.000 0.978 238 S CB -0.496 62.749 63.200 0.075 0.000 0.833 238 S HN 0.559 nan 8.310 nan 0.000 0.466 239 A N 2.141 125.050 122.820 0.147 0.000 1.849 239 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 239 A C 2.062 179.806 177.584 0.265 0.000 1.202 239 A CA 1.509 53.672 52.037 0.208 0.000 0.629 239 A CB -1.162 17.983 19.000 0.242 0.000 0.834 239 A HN 0.451 nan 8.150 nan 0.000 0.447 240 L N -1.037 120.344 121.223 0.263 0.000 2.151 240 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 240 L C 2.756 179.661 176.870 0.058 0.000 1.084 240 L CA 1.680 56.568 54.840 0.080 0.000 0.764 240 L CB -0.354 41.637 42.059 -0.112 0.000 0.891 240 L HN 0.498 nan 8.230 nan 0.000 0.435 241 A N -1.237 121.622 122.820 0.065 0.000 1.970 241 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 241 A C 2.059 179.687 177.584 0.074 0.000 1.170 241 A CA 1.003 53.070 52.037 0.050 0.000 0.645 241 A CB -0.236 18.786 19.000 0.036 0.000 0.816 241 A HN 0.491 nan 8.150 nan 0.000 0.447 242 E N -0.344 119.915 120.200 0.099 0.000 2.046 242 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 242 E C 1.990 178.655 176.600 0.108 0.000 0.982 242 E CA 0.993 57.449 56.400 0.094 0.000 0.800 242 E CB -0.201 29.557 29.700 0.096 0.000 0.756 242 E HN 0.311 nan 8.360 nan 0.000 0.449 243 V N 1.766 121.780 119.914 0.165 0.000 2.250 243 V HA -0.378 3.742 4.120 -0.000 0.000 0.253 243 V C 2.419 178.583 176.094 0.117 0.000 1.065 243 V CA 2.101 64.511 62.300 0.184 0.000 1.039 243 V CB -0.846 31.182 31.823 0.343 0.000 0.647 243 V HN 0.373 nan 8.190 nan 0.000 0.446 244 A N -0.659 122.238 122.820 0.129 0.000 1.985 244 A HA -0.335 3.985 4.320 -0.000 0.000 0.223 244 A C 2.023 179.638 177.584 0.053 0.000 1.189 244 A CA 2.416 54.510 52.037 0.095 0.000 0.658 244 A CB -0.551 18.498 19.000 0.083 0.000 0.820 244 A HN 0.735 nan 8.150 nan 0.000 0.464 245 E N -0.886 119.343 120.200 0.048 0.000 2.489 245 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 245 E C 0.655 177.269 176.600 0.023 0.000 1.057 245 E CA -0.348 56.071 56.400 0.032 0.000 0.866 245 E CB 0.154 29.873 29.700 0.031 0.000 0.916 245 E HN 0.420 nan 8.360 nan 0.000 0.500 246 R N 0.000 120.515 120.500 0.025 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.108 56.100 0.013 0.000 0.921 246 R CB 0.000 30.311 30.300 0.018 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535