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 1vq7_1_C 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 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 Q N 0.844 120.604 119.800 -0.067 0.000 2.356 2 Q HA 0.843 5.183 4.340 -0.000 0.000 0.270 2 Q C -1.288 174.658 176.000 -0.091 0.000 1.058 2 Q CA -0.673 55.085 55.803 -0.075 0.000 0.802 2 Q CB 1.988 30.694 28.738 -0.053 0.000 1.303 2 Q HN 0.668 nan 8.270 nan 0.000 0.444 3 A N 1.564 124.317 122.820 -0.110 0.000 2.318 3 A HA 0.712 5.032 4.320 -0.000 0.000 0.324 3 A C -0.524 177.022 177.584 -0.063 0.000 1.170 3 A CA -0.762 51.209 52.037 -0.110 0.000 0.810 3 A CB 0.969 19.853 19.000 -0.194 0.000 1.198 3 A HN 0.660 nan 8.150 nan 0.000 0.484 4 T N 3.779 118.326 114.554 -0.011 0.000 2.727 4 T HA 0.342 4.692 4.350 -0.000 0.000 0.295 4 T C 0.368 175.076 174.700 0.013 0.000 0.915 4 T CA 0.391 62.468 62.100 -0.038 0.000 1.066 4 T CB -0.445 68.401 68.868 -0.037 0.000 0.891 4 T HN 0.427 nan 8.240 nan 0.000 0.516 5 I N 3.566 124.095 120.570 -0.068 0.000 2.575 5 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 5 I C -0.360 175.708 176.117 -0.081 0.000 1.085 5 I CA -0.429 60.877 61.300 0.010 0.000 1.403 5 I CB 0.469 38.459 38.000 -0.016 0.000 1.409 5 I HN 0.527 nan 8.210 nan 0.000 0.557 6 Y N 3.181 123.478 120.300 -0.006 0.000 2.524 6 Y HA 0.284 4.834 4.550 -0.000 0.000 0.344 6 Y C 0.147 176.063 175.900 0.026 0.000 1.012 6 Y CA -1.138 56.967 58.100 0.007 0.000 1.068 6 Y CB 1.222 39.685 38.460 0.004 0.000 1.249 6 Y HN 0.541 nan 8.280 nan 0.000 0.468 7 D N 1.010 121.516 120.400 0.176 0.000 2.332 7 D HA 0.130 4.770 4.640 -0.000 0.000 0.252 7 D C 0.433 176.826 176.300 0.155 0.000 1.050 7 D CA -0.468 53.609 54.000 0.128 0.000 0.970 7 D CB 1.317 42.163 40.800 0.077 0.000 1.141 7 D HN 0.627 nan 8.370 nan 0.000 0.485 8 L N -0.011 121.294 121.223 0.137 0.000 2.784 8 L HA -0.071 4.269 4.340 -0.000 0.000 0.247 8 L C 0.713 177.651 176.870 0.114 0.000 1.162 8 L CA 0.685 55.611 54.840 0.143 0.000 0.881 8 L CB -0.510 41.625 42.059 0.127 0.000 1.032 8 L HN 0.338 nan 8.230 nan 0.000 0.446 9 D N -0.244 120.222 120.400 0.109 0.000 2.441 9 D HA 0.120 4.760 4.640 -0.000 0.000 0.210 9 D C 1.491 177.856 176.300 0.109 0.000 1.102 9 D CA 0.886 54.940 54.000 0.090 0.000 0.840 9 D CB 1.184 42.026 40.800 0.069 0.000 0.990 9 D HN 0.314 nan 8.370 nan 0.000 0.505 10 G N 1.758 110.654 108.800 0.160 0.000 2.132 10 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 10 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 10 G C -0.027 175.066 174.900 0.321 0.000 0.989 10 G CA -0.394 44.835 45.100 0.215 0.000 0.676 10 G HN 0.154 nan 8.290 nan 0.000 0.522 11 N N 1.113 119.948 118.700 0.226 0.000 2.399 11 N HA 0.534 5.274 4.740 -0.000 0.000 0.295 11 N C 0.650 176.111 175.510 -0.081 0.000 1.048 11 N CA 0.312 53.421 53.050 0.098 0.000 0.886 11 N CB 1.483 39.996 38.487 0.043 0.000 1.185 11 N HN 0.512 nan 8.380 nan 0.000 0.487 12 T N -1.569 112.817 114.554 -0.280 0.000 2.939 12 T HA -0.020 4.330 4.350 -0.000 0.000 0.319 12 T C 0.107 174.649 174.700 -0.263 0.000 1.082 12 T CA 0.060 61.850 62.100 -0.516 0.000 1.133 12 T CB 0.681 69.323 68.868 -0.377 0.000 1.019 12 T HN 0.469 nan 8.240 nan 0.000 0.548 13 D N 1.185 121.435 120.400 -0.251 0.000 3.220 13 D HA 0.362 5.002 4.640 -0.000 0.000 0.309 13 D C 0.641 176.877 176.300 -0.106 0.000 1.276 13 D CA 0.632 54.557 54.000 -0.125 0.000 0.736 13 D CB 0.007 40.766 40.800 -0.070 0.000 1.304 13 D HN 1.257 nan 8.370 nan 0.000 0.582 14 G N 1.604 110.334 108.800 -0.116 0.000 2.512 14 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.210 14 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.210 14 G C -0.847 173.993 174.900 -0.100 0.000 1.295 14 G CA 0.009 45.057 45.100 -0.087 0.000 0.934 14 G HN 0.536 nan 8.290 nan 0.000 0.554 15 E N -2.693 117.464 120.200 -0.072 0.000 2.389 15 E HA 0.571 4.921 4.350 -0.000 0.000 0.281 15 E C -1.151 175.415 176.600 -0.057 0.000 1.111 15 E CA -1.037 55.321 56.400 -0.070 0.000 0.869 15 E CB 1.361 31.017 29.700 -0.074 0.000 1.259 15 E HN 1.252 nan 8.360 nan 0.000 0.434 16 V N 0.050 119.926 119.914 -0.063 0.000 3.141 16 V HA 0.380 4.500 4.120 -0.000 0.000 0.312 16 V C -0.689 175.360 176.094 -0.076 0.000 1.157 16 V CA -1.125 61.138 62.300 -0.060 0.000 1.041 16 V CB 1.931 33.721 31.823 -0.055 0.000 1.071 16 V HN 0.724 nan 8.190 nan 0.000 0.441 17 D N 1.935 122.297 120.400 -0.064 0.000 2.383 17 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 17 D C -0.331 175.908 176.300 -0.101 0.000 1.166 17 D CA -0.079 53.881 54.000 -0.067 0.000 0.879 17 D CB 1.730 42.506 40.800 -0.040 0.000 1.164 17 D HN 0.304 nan 8.370 nan 0.000 0.462 18 L N 6.075 127.216 121.223 -0.136 0.000 2.385 18 L HA 0.199 4.539 4.340 -0.000 0.000 0.281 18 L C -1.998 174.813 176.870 -0.098 0.000 1.106 18 L CA -1.240 53.459 54.840 -0.235 0.000 0.856 18 L CB 0.253 42.136 42.059 -0.293 0.000 1.186 18 L HN 0.166 nan 8.230 nan 0.000 0.453 19 P HA -0.052 nan 4.420 nan 0.000 0.269 19 P C -0.156 177.244 177.300 0.168 0.000 1.205 19 P CA -0.026 63.134 63.100 0.101 0.000 0.780 19 P CB 0.678 32.476 31.700 0.163 0.000 0.858 20 D N 0.636 121.096 120.400 0.100 0.000 2.182 20 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 20 D C 1.801 178.147 176.300 0.076 0.000 0.986 20 D CA 1.434 55.479 54.000 0.076 0.000 0.847 20 D CB -0.685 40.138 40.800 0.039 0.000 0.942 20 D HN 0.273 nan 8.370 nan 0.000 0.467 21 V N -1.104 118.843 119.914 0.055 0.000 2.469 21 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 21 V C 1.991 178.010 176.094 -0.125 0.000 1.064 21 V CA 1.303 63.562 62.300 -0.069 0.000 1.066 21 V CB -1.309 30.409 31.823 -0.176 0.000 0.667 21 V HN -0.024 nan 8.190 nan 0.000 0.461 22 F N 0.976 120.901 119.950 -0.043 0.000 2.771 22 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 22 F C 2.295 178.077 175.800 -0.031 0.000 1.177 22 F CA 1.112 59.083 58.000 -0.047 0.000 1.450 22 F CB -0.478 38.470 39.000 -0.087 0.000 1.114 22 F HN 0.253 nan 8.300 nan 0.000 0.587 23 E N -0.888 119.377 120.200 0.108 0.000 2.452 23 E HA 0.027 4.377 4.350 -0.000 0.000 0.197 23 E C 0.486 177.102 176.600 0.026 0.000 1.022 23 E CA 0.035 56.472 56.400 0.062 0.000 0.890 23 E CB 0.159 29.888 29.700 0.049 0.000 0.918 23 E HN 0.096 nan 8.360 nan 0.000 0.496 24 T N 4.557 119.111 114.554 -0.000 0.000 2.871 24 T HA 0.013 4.363 4.350 -0.000 0.000 0.296 24 T C -2.237 172.457 174.700 -0.009 0.000 0.998 24 T CA -0.750 61.339 62.100 -0.018 0.000 1.162 24 T CB 0.427 69.264 68.868 -0.051 0.000 0.947 24 T HN 0.059 nan 8.240 nan 0.000 0.536 25 P HA 0.103 nan 4.420 nan 0.000 0.266 25 P C -0.140 177.158 177.300 -0.003 0.000 1.215 25 P CA -0.312 62.789 63.100 0.001 0.000 0.763 25 P CB 0.346 32.047 31.700 0.002 0.000 0.806 26 V N 5.437 125.353 119.914 0.003 0.000 2.557 26 V HA -0.067 4.053 4.120 -0.000 0.000 0.301 26 V C 1.332 177.427 176.094 0.001 0.000 1.026 26 V CA 0.872 63.173 62.300 0.002 0.000 1.137 26 V CB -0.635 31.195 31.823 0.012 0.000 0.917 26 V HN 0.533 nan 8.190 nan 0.000 0.484 27 R N 3.252 123.750 120.500 -0.003 0.000 2.564 27 R HA 0.244 4.584 4.340 -0.000 0.000 0.282 27 R C 1.327 177.627 176.300 -0.001 0.000 1.573 27 R CA 0.450 56.549 56.100 -0.002 0.000 1.588 27 R CB 0.563 30.860 30.300 -0.006 0.000 1.154 27 R HN 0.857 nan 8.270 nan 0.000 0.606 28 S N 0.346 116.047 115.700 0.003 0.000 2.440 28 S HA -0.207 4.263 4.470 -0.000 0.000 0.238 28 S C 1.390 175.992 174.600 0.002 0.000 1.010 28 S CA 1.438 59.640 58.200 0.004 0.000 0.972 28 S CB -0.157 63.047 63.200 0.007 0.000 0.774 28 S HN 0.669 nan 8.310 nan 0.000 0.501 29 D N 2.060 122.461 120.400 0.001 0.000 2.123 29 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 29 D C 2.048 178.348 176.300 -0.001 0.000 0.976 29 D CA 0.777 54.777 54.000 0.000 0.000 0.831 29 D CB -0.613 40.187 40.800 0.000 0.000 0.974 29 D HN 0.490 nan 8.370 nan 0.000 0.469 30 L N 0.107 121.329 121.223 -0.003 0.000 2.217 30 L HA 0.019 4.359 4.340 -0.000 0.000 0.211 30 L C 2.738 179.605 176.870 -0.005 0.000 1.107 30 L CA 0.435 55.273 54.840 -0.004 0.000 0.783 30 L CB -0.209 41.846 42.059 -0.006 0.000 0.919 30 L HN -0.026 nan 8.230 nan 0.000 0.442 31 I N -0.150 120.417 120.570 -0.004 0.000 2.286 31 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 31 I C 2.639 178.755 176.117 -0.002 0.000 1.104 31 I CA 1.267 62.564 61.300 -0.005 0.000 1.397 31 I CB -0.727 37.271 38.000 -0.003 0.000 1.072 31 I HN 0.224 nan 8.210 nan 0.000 0.417 32 G N 0.833 109.633 108.800 -0.000 0.000 2.442 32 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 32 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 32 G C 1.715 176.615 174.900 0.000 0.000 1.141 32 G CA 0.795 45.896 45.100 0.001 0.000 0.763 32 G HN 0.302 nan 8.290 nan 0.000 0.554 33 K N 0.465 120.865 120.400 -0.000 0.000 2.097 33 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 33 K C 2.768 179.368 176.600 -0.001 0.000 1.050 33 K CA 1.122 57.408 56.287 -0.000 0.000 0.938 33 K CB -0.244 32.255 32.500 -0.001 0.000 0.718 33 K HN 0.223 nan 8.250 nan 0.000 0.442 34 A N 0.448 123.267 122.820 -0.002 0.000 1.898 34 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 34 A C 2.172 179.756 177.584 -0.001 0.000 1.181 34 A CA 1.372 53.408 52.037 -0.002 0.000 0.620 34 A CB -0.455 18.542 19.000 -0.005 0.000 0.819 34 A HN 0.156 nan 8.150 nan 0.000 0.442 35 V N -0.244 119.669 119.914 -0.000 0.000 2.358 35 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 35 V C 2.579 178.675 176.094 0.003 0.000 1.047 35 V CA 2.040 64.340 62.300 0.001 0.000 1.035 35 V CB -0.786 31.038 31.823 0.002 0.000 0.658 35 V HN 0.506 nan 8.190 nan 0.000 0.452 36 R N -0.140 120.362 120.500 0.003 0.000 2.091 36 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 36 R C 2.390 178.693 176.300 0.005 0.000 1.136 36 R CA 1.604 57.706 56.100 0.004 0.000 0.959 36 R CB -0.481 29.821 30.300 0.004 0.000 0.856 36 R HN 0.558 nan 8.270 nan 0.000 0.437 37 A N 0.744 123.567 122.820 0.004 0.000 1.855 37 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 37 A C 2.336 179.924 177.584 0.006 0.000 1.191 37 A CA 1.598 53.638 52.037 0.005 0.000 0.613 37 A CB -0.833 18.169 19.000 0.003 0.000 0.829 37 A HN 0.417 nan 8.150 nan 0.000 0.442 38 A N -0.871 121.952 122.820 0.005 0.000 1.948 38 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 38 A C 2.134 179.722 177.584 0.007 0.000 1.177 38 A CA 1.894 53.934 52.037 0.005 0.000 0.636 38 A CB -0.622 18.380 19.000 0.003 0.000 0.815 38 A HN 0.673 nan 8.150 nan 0.000 0.449 39 Q N -1.173 118.631 119.800 0.007 0.000 2.119 39 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 39 Q C 2.385 178.391 176.000 0.011 0.000 0.972 39 Q CA 1.181 56.989 55.803 0.008 0.000 0.847 39 Q CB -0.271 28.471 28.738 0.007 0.000 0.903 39 Q HN 0.715 nan 8.270 nan 0.000 0.433 40 A N 1.149 123.976 122.820 0.012 0.000 1.930 40 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 40 A C 1.610 179.205 177.584 0.019 0.000 1.176 40 A CA 0.907 52.954 52.037 0.017 0.000 0.632 40 A CB -0.256 18.753 19.000 0.016 0.000 0.819 40 A HN 0.287 nan 8.150 nan 0.000 0.445 41 N N 0.288 118.996 118.700 0.015 0.000 2.585 41 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 41 N C 1.311 176.831 175.510 0.016 0.000 1.102 41 N CA 1.350 54.409 53.050 0.014 0.000 0.920 41 N CB -0.209 38.284 38.487 0.010 0.000 0.963 41 N HN 0.798 nan 8.380 nan 0.000 0.447 42 R N -0.575 119.934 120.500 0.016 0.000 2.432 42 R HA 0.284 4.624 4.340 -0.000 0.000 0.260 42 R C -0.089 176.222 176.300 0.020 0.000 0.935 42 R CA -0.406 55.703 56.100 0.016 0.000 1.080 42 R CB 0.236 30.543 30.300 0.012 0.000 1.155 42 R HN -0.264 nan 8.270 nan 0.000 0.531 43 K N 2.226 122.642 120.400 0.027 0.000 2.298 43 K HA 0.129 4.449 4.320 -0.000 0.000 0.280 43 K C -0.413 176.219 176.600 0.053 0.000 1.032 43 K CA 0.040 56.349 56.287 0.037 0.000 0.958 43 K CB 1.042 33.571 32.500 0.048 0.000 0.978 43 K HN 0.198 nan 8.250 nan 0.000 0.472 44 Q N 1.588 121.425 119.800 0.061 0.000 2.235 44 Q HA 0.165 4.505 4.340 -0.000 0.000 0.250 44 Q C -0.632 175.460 176.000 0.153 0.000 0.909 44 Q CA -0.779 55.072 55.803 0.079 0.000 0.910 44 Q CB 1.072 29.845 28.738 0.058 0.000 1.223 44 Q HN 0.473 nan 8.270 nan 0.000 0.432 45 D N 1.566 122.038 120.400 0.120 0.000 2.443 45 D HA 0.132 4.772 4.640 -0.000 0.000 0.239 45 D C -0.650 175.768 176.300 0.196 0.000 1.136 45 D CA 0.753 54.822 54.000 0.115 0.000 0.879 45 D CB 0.391 41.213 40.800 0.038 0.000 1.195 45 D HN 0.391 nan 8.370 nan 0.000 0.443 46 Y N -1.360 118.942 120.300 0.002 0.000 2.840 46 Y HA 0.710 5.260 4.550 -0.000 0.000 0.324 46 Y C -0.288 175.613 175.900 0.002 0.000 1.378 46 Y CA -1.074 57.028 58.100 0.003 0.000 1.077 46 Y CB 1.253 39.715 38.460 0.003 0.000 1.361 46 Y HN 0.563 nan 8.280 nan 0.000 0.459 47 G N 0.470 109.292 108.800 0.036 0.000 2.318 47 G HA2 0.437 4.397 3.960 -0.000 0.000 0.302 47 G HA3 0.437 4.397 3.960 -0.000 0.000 0.302 47 G C -1.241 173.677 174.900 0.031 0.000 1.633 47 G CA -0.607 44.451 45.100 -0.070 0.000 0.965 47 G HN 1.282 nan 8.290 nan 0.000 0.698 48 S N 0.720 116.434 115.700 0.024 0.000 2.589 48 S HA 0.452 4.922 4.470 -0.000 0.000 0.265 48 S C 0.304 174.911 174.600 0.012 0.000 1.342 48 S CA -0.165 58.053 58.200 0.031 0.000 1.005 48 S CB 1.469 64.684 63.200 0.026 0.000 0.909 48 S HN 0.842 nan 8.310 nan 0.000 0.555 49 D N 0.692 121.108 120.400 0.026 0.000 2.493 49 D HA -0.027 4.613 4.640 -0.000 0.000 0.240 49 D C 1.065 177.366 176.300 0.003 0.000 1.142 49 D CA 0.206 54.226 54.000 0.032 0.000 0.872 49 D CB 0.510 41.346 40.800 0.060 0.000 1.173 49 D HN 0.668 nan 8.370 nan 0.000 0.467 50 E N 2.847 123.025 120.200 -0.037 0.000 2.265 50 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 50 E C 0.662 177.107 176.600 -0.259 0.000 0.996 50 E CA 0.861 57.159 56.400 -0.169 0.000 0.832 50 E CB 0.026 29.570 29.700 -0.260 0.000 0.756 50 E HN 0.658 nan 8.360 nan 0.000 0.491 51 Y N 0.010 120.307 120.300 -0.006 0.000 2.507 51 Y HA 0.302 4.852 4.550 -0.000 0.000 0.254 51 Y C 0.741 176.637 175.900 -0.007 0.000 1.171 51 Y CA -0.645 57.451 58.100 -0.007 0.000 1.238 51 Y CB 0.769 39.226 38.460 -0.006 0.000 1.148 51 Y HN -0.127 nan 8.280 nan 0.000 0.525 52 A N 0.517 123.404 122.820 0.112 0.000 2.545 52 A HA 0.370 4.690 4.320 -0.000 0.000 0.253 52 A C 1.583 179.200 177.584 0.056 0.000 1.074 52 A CA 1.087 53.168 52.037 0.072 0.000 0.760 52 A CB -0.832 18.194 19.000 0.043 0.000 1.005 52 A HN 0.910 nan 8.150 nan 0.000 0.506 53 G N 1.324 110.155 108.800 0.053 0.000 2.199 53 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 53 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 53 G C 0.595 175.523 174.900 0.047 0.000 0.982 53 G CA 0.548 45.671 45.100 0.038 0.000 0.632 53 G HN 0.860 nan 8.290 nan 0.000 0.529 54 L N -0.362 120.912 121.223 0.086 0.000 2.640 54 L HA 0.307 4.647 4.340 -0.000 0.000 0.230 54 L C 1.537 178.456 176.870 0.082 0.000 1.123 54 L CA -0.188 54.716 54.840 0.107 0.000 0.900 54 L CB 0.260 42.442 42.059 0.206 0.000 1.146 54 L HN 0.058 nan 8.230 nan 0.000 0.484 55 R N 0.738 121.269 120.500 0.051 0.000 3.268 55 R HA 0.219 4.559 4.340 -0.000 0.000 0.217 55 R C -0.239 176.059 176.300 -0.003 0.000 1.568 55 R CA 0.174 56.275 56.100 0.001 0.000 1.322 55 R CB 0.132 30.425 30.300 -0.010 0.000 1.280 55 R HN -0.071 nan 8.270 nan 0.000 0.667 56 T N -0.074 114.478 114.554 -0.004 0.000 3.033 56 T HA 0.219 4.569 4.350 -0.000 0.000 0.362 56 T C -2.501 172.190 174.700 -0.015 0.000 1.723 56 T CA -1.081 61.014 62.100 -0.009 0.000 1.110 56 T CB 1.465 70.332 68.868 -0.002 0.000 1.515 56 T HN 0.252 nan 8.240 nan 0.000 0.484 57 P HA 0.418 nan 4.420 nan 0.000 0.266 57 P C 0.391 177.663 177.300 -0.048 0.000 1.381 57 P CA -0.144 62.936 63.100 -0.034 0.000 0.940 57 P CB -0.209 31.470 31.700 -0.036 0.000 1.435 58 A N 0.891 123.687 122.820 -0.040 0.000 2.603 58 A HA -0.016 4.304 4.320 -0.000 0.000 0.235 58 A C 0.290 177.823 177.584 -0.084 0.000 1.035 58 A CA 0.775 52.779 52.037 -0.055 0.000 0.755 58 A CB -0.155 18.830 19.000 -0.025 0.000 0.954 58 A HN 0.311 nan 8.150 nan 0.000 0.511 59 E N 0.452 120.563 120.200 -0.148 0.000 2.393 59 E HA 0.472 4.822 4.350 -0.000 0.000 0.273 59 E C -0.860 175.597 176.600 -0.238 0.000 0.918 59 E CA -0.728 55.562 56.400 -0.184 0.000 0.773 59 E CB 2.074 31.635 29.700 -0.233 0.000 1.275 59 E HN 0.603 nan 8.360 nan 0.000 0.451 60 S N 0.486 116.084 115.700 -0.171 0.000 2.554 60 S HA 0.253 4.723 4.470 -0.000 0.000 0.278 60 S C 0.079 174.572 174.600 -0.178 0.000 1.242 60 S CA -0.400 57.740 58.200 -0.100 0.000 1.051 60 S CB 0.244 63.427 63.200 -0.028 0.000 0.986 60 S HN 0.459 nan 8.310 nan 0.000 0.502 61 F N 3.338 123.257 119.950 -0.052 0.000 2.780 61 F HA 0.283 4.810 4.527 -0.000 0.000 0.299 61 F C 1.839 177.562 175.800 -0.128 0.000 1.146 61 F CA 0.741 58.703 58.000 -0.063 0.000 1.428 61 F CB -0.538 38.444 39.000 -0.030 0.000 1.115 61 F HN 0.954 nan 8.300 nan 0.000 0.583 62 G N 0.060 108.800 108.800 -0.100 0.000 2.645 62 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.239 62 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.239 62 G C -0.008 174.726 174.900 -0.277 0.000 1.331 62 G CA -0.463 44.359 45.100 -0.463 0.000 0.890 62 G HN 0.205 nan 8.290 nan 0.000 0.572 63 S N 0.075 115.678 115.700 -0.162 0.000 2.600 63 S HA 0.572 5.042 4.470 -0.000 0.000 0.265 63 S C 1.419 176.059 174.600 0.066 0.000 1.325 63 S CA 1.369 59.648 58.200 0.130 0.000 1.002 63 S CB 1.119 64.419 63.200 0.165 0.000 0.921 63 S HN 2.510 nan 8.310 nan 0.000 0.554 64 G N 1.345 110.186 108.800 0.067 0.000 3.033 64 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.196 64 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.196 64 G C 0.443 175.346 174.900 0.006 0.000 1.078 64 G CA -0.102 45.017 45.100 0.032 0.000 0.805 64 G HN 0.688 nan 8.290 nan 0.000 0.472 65 R N 1.130 121.626 120.500 -0.008 0.000 2.552 65 R HA 0.520 4.860 4.340 -0.000 0.000 0.314 65 R C 1.323 177.606 176.300 -0.028 0.000 1.041 65 R CA 0.597 56.668 56.100 -0.049 0.000 1.076 65 R CB 0.232 30.451 30.300 -0.136 0.000 1.290 65 R HN 1.509 nan 8.270 nan 0.000 0.563 66 G N 1.169 109.972 108.800 0.006 0.000 2.273 66 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.280 66 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.280 66 G C -0.336 174.571 174.900 0.012 0.000 1.047 66 G CA 0.676 45.782 45.100 0.009 0.000 0.869 66 G HN 0.550 nan 8.290 nan 0.000 0.502 67 Q N -1.005 118.817 119.800 0.038 0.000 2.433 67 Q HA 0.766 5.106 4.340 -0.000 0.000 0.279 67 Q C 0.281 176.345 176.000 0.107 0.000 1.105 67 Q CA -0.196 55.637 55.803 0.050 0.000 0.815 67 Q CB 1.685 30.441 28.738 0.029 0.000 1.403 67 Q HN 0.964 nan 8.270 nan 0.000 0.435 68 A N 1.334 124.205 122.820 0.085 0.000 2.425 68 A HA 0.179 4.499 4.320 -0.000 0.000 0.249 68 A C -0.871 176.836 177.584 0.205 0.000 1.084 68 A CA -0.028 52.057 52.037 0.080 0.000 0.781 68 A CB -0.057 18.964 19.000 0.035 0.000 1.019 68 A HN 0.878 nan 8.150 nan 0.000 0.490 69 H N 1.313 120.411 119.070 0.047 0.000 3.629 69 H HA 0.276 4.832 4.556 -0.000 0.000 0.245 69 H C -0.710 174.646 175.328 0.046 0.000 1.599 69 H CA -0.372 55.709 56.048 0.055 0.000 1.557 69 H CB -0.375 29.410 29.762 0.038 0.000 1.823 69 H HN 0.273 nan 8.280 nan 0.000 0.614 70 V N 3.930 123.947 119.914 0.171 0.000 2.540 70 V HA 0.192 4.312 4.120 -0.000 0.000 0.302 70 V C -2.086 174.061 176.094 0.087 0.000 1.035 70 V CA -2.378 59.986 62.300 0.106 0.000 0.873 70 V CB 2.018 33.892 31.823 0.085 0.000 0.992 70 V HN 0.446 nan 8.190 nan 0.000 0.428 71 P HA 0.180 nan 4.420 nan 0.000 0.262 71 P C -0.729 176.587 177.300 0.027 0.000 1.182 71 P CA 0.282 63.386 63.100 0.007 0.000 0.761 71 P CB 0.344 32.041 31.700 -0.005 0.000 0.795 72 K N 2.321 122.728 120.400 0.011 0.000 2.469 72 K HA 0.684 5.004 4.320 -0.000 0.000 0.254 72 K C -1.384 175.229 176.600 0.021 0.000 0.939 72 K CA -0.952 55.374 56.287 0.065 0.000 0.812 72 K CB 2.144 34.769 32.500 0.207 0.000 1.301 72 K HN 0.207 nan 8.250 nan 0.000 0.433 73 L N 2.231 123.480 121.223 0.043 0.000 2.438 73 L HA 0.322 4.662 4.340 -0.000 0.000 0.270 73 L C -1.278 175.624 176.870 0.054 0.000 0.972 73 L CA 0.072 54.928 54.840 0.027 0.000 0.831 73 L CB 1.572 43.633 42.059 0.004 0.000 1.273 73 L HN 0.654 nan 8.230 nan 0.000 0.405 74 D N 4.213 124.655 120.400 0.069 0.000 2.708 74 D HA -0.180 4.460 4.640 -0.000 0.000 0.236 74 D C 1.094 177.439 176.300 0.075 0.000 1.146 74 D CA 1.647 55.687 54.000 0.066 0.000 0.662 74 D CB -1.194 39.629 40.800 0.039 0.000 1.059 74 D HN 1.225 nan 8.370 nan 0.000 0.428 75 G N -0.571 108.299 108.800 0.117 0.000 2.166 75 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.260 75 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.260 75 G C 0.364 175.309 174.900 0.076 0.000 0.986 75 G CA 0.712 45.872 45.100 0.099 0.000 0.683 75 G HN 0.582 nan 8.290 nan 0.000 0.527 76 R N 0.174 120.717 120.500 0.073 0.000 2.494 76 R HA 0.698 5.038 4.340 -0.000 0.000 0.305 76 R C 0.590 176.925 176.300 0.057 0.000 0.959 76 R CA 0.212 56.344 56.100 0.053 0.000 0.864 76 R CB 1.239 31.561 30.300 0.038 0.000 1.159 76 R HN 0.568 nan 8.270 nan 0.000 0.446 77 A N 3.367 126.218 122.820 0.052 0.000 2.445 77 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 77 A C -0.165 177.439 177.584 0.034 0.000 1.075 77 A CA 0.239 52.306 52.037 0.049 0.000 0.777 77 A CB 0.429 19.456 19.000 0.045 0.000 1.013 77 A HN 0.795 nan 8.150 nan 0.000 0.493 78 R N -0.732 119.785 120.500 0.028 0.000 2.747 78 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 78 R C 0.828 177.136 176.300 0.014 0.000 1.032 78 R CA -0.229 55.882 56.100 0.019 0.000 0.896 78 R CB 1.067 31.376 30.300 0.016 0.000 1.253 78 R HN 0.975 nan 8.270 nan 0.000 0.461 79 R N -0.601 119.907 120.500 0.012 0.000 1.384 79 R HA -0.225 4.115 4.340 -0.000 0.000 0.053 79 R C -0.024 176.278 176.300 0.003 0.000 0.951 79 R CA 1.987 58.093 56.100 0.010 0.000 1.970 79 R CB -1.879 28.426 30.300 0.008 0.000 0.294 79 R HN 0.412 nan 8.270 nan 0.000 0.723 80 V N -0.553 119.363 119.914 0.003 0.000 2.872 80 V HA 0.124 4.244 4.120 -0.000 0.000 0.307 80 V C -1.525 174.565 176.094 -0.007 0.000 1.072 80 V CA -0.181 62.118 62.300 -0.003 0.000 1.148 80 V CB 0.677 32.504 31.823 0.005 0.000 0.954 80 V HN 0.264 nan 8.190 nan 0.000 0.490 81 P HA -0.155 nan 4.420 nan 0.000 0.219 81 P C 1.574 178.870 177.300 -0.008 0.000 1.146 81 P CA 1.547 64.634 63.100 -0.022 0.000 0.808 81 P CB -0.020 31.654 31.700 -0.043 0.000 0.779 82 Q N -0.714 119.085 119.800 -0.002 0.000 2.451 82 Q HA 0.097 4.437 4.340 -0.000 0.000 0.206 82 Q C 0.520 176.525 176.000 0.009 0.000 0.947 82 Q CA 0.381 56.187 55.803 0.004 0.000 0.937 82 Q CB -0.359 28.383 28.738 0.007 0.000 1.025 82 Q HN 0.042 nan 8.270 nan 0.000 0.511 83 A N 1.302 124.128 122.820 0.009 0.000 2.310 83 A HA 0.498 4.818 4.320 -0.000 0.000 0.299 83 A C -0.086 177.505 177.584 0.012 0.000 1.147 83 A CA -0.616 51.429 52.037 0.014 0.000 0.818 83 A CB 1.031 20.041 19.000 0.017 0.000 1.096 83 A HN 0.118 nan 8.150 nan 0.000 0.495 84 V N 4.005 123.927 119.914 0.013 0.000 2.655 84 V HA 0.146 4.266 4.120 -0.000 0.000 0.300 84 V C 0.646 176.749 176.094 0.013 0.000 1.044 84 V CA 0.357 62.664 62.300 0.013 0.000 1.095 84 V CB 0.486 32.317 31.823 0.013 0.000 0.952 84 V HN 1.056 nan 8.190 nan 0.000 0.485 85 K N 0.861 121.269 120.400 0.013 0.000 3.553 85 K HA -0.146 4.174 4.320 -0.000 0.000 0.303 85 K C 0.687 177.295 176.600 0.014 0.000 1.327 85 K CA 1.208 57.504 56.287 0.014 0.000 0.983 85 K CB -2.059 30.450 32.500 0.015 0.000 1.275 85 K HN 1.043 nan 8.250 nan 0.000 0.453 86 G N 1.585 110.391 108.800 0.011 0.000 2.634 86 G HA2 0.315 4.275 3.960 -0.000 0.000 0.255 86 G HA3 0.315 4.275 3.960 -0.000 0.000 0.255 86 G C 0.383 175.284 174.900 0.003 0.000 1.205 86 G CA -0.056 45.048 45.100 0.007 0.000 0.884 86 G HN 0.373 nan 8.290 nan 0.000 0.549 87 R N -1.107 119.391 120.500 -0.003 0.000 2.827 87 R HA 0.333 4.673 4.340 -0.000 0.000 0.269 87 R C 0.062 176.347 176.300 -0.025 0.000 1.048 87 R CA -0.149 55.944 56.100 -0.013 0.000 1.173 87 R CB 0.243 30.528 30.300 -0.025 0.000 1.070 87 R HN 0.305 nan 8.270 nan 0.000 0.498 88 S N 0.091 115.773 115.700 -0.030 0.000 2.452 88 S HA 0.324 4.794 4.470 -0.000 0.000 0.284 88 S C 1.168 175.720 174.600 -0.081 0.000 1.171 88 S CA -0.051 58.129 58.200 -0.033 0.000 1.064 88 S CB 1.145 64.338 63.200 -0.012 0.000 0.967 88 S HN 0.696 nan 8.310 nan 0.000 0.484 89 A N 4.717 127.467 122.820 -0.116 0.000 1.859 89 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 89 A C 0.840 178.146 177.584 -0.464 0.000 1.198 89 A CA 1.414 53.281 52.037 -0.282 0.000 0.629 89 A CB -0.469 18.375 19.000 -0.261 0.000 0.830 89 A HN 0.919 nan 8.150 nan 0.000 0.446 90 H N -0.706 118.356 119.070 -0.014 0.000 2.488 90 H HA 0.338 4.894 4.556 -0.000 0.000 0.237 90 H C -2.588 172.727 175.328 -0.022 0.000 1.395 90 H CA -1.598 54.438 56.048 -0.021 0.000 1.491 90 H CB 0.287 30.039 29.762 -0.017 0.000 1.567 90 H HN 0.486 nan 8.280 nan 0.000 0.508 91 P HA 0.333 nan 4.420 nan 0.000 0.281 91 P C -2.780 174.509 177.300 -0.018 0.000 1.281 91 P CA -1.808 61.304 63.100 0.019 0.000 0.811 91 P CB 0.781 32.480 31.700 -0.002 0.000 1.154 92 P HA 0.180 nan 4.420 nan 0.000 0.265 92 P C -0.631 176.543 177.300 -0.209 0.000 1.193 92 P CA 0.440 63.424 63.100 -0.193 0.000 0.765 92 P CB 0.227 31.788 31.700 -0.231 0.000 0.823 93 K N 1.522 121.776 120.400 -0.244 0.000 2.426 93 K HA 0.256 4.576 4.320 -0.000 0.000 0.254 93 K C 1.021 177.505 176.600 -0.194 0.000 0.936 93 K CA -0.552 55.632 56.287 -0.172 0.000 0.801 93 K CB 1.388 33.824 32.500 -0.107 0.000 1.139 93 K HN 0.199 nan 8.250 nan 0.000 0.424 94 T N 1.877 116.346 114.554 -0.143 0.000 2.778 94 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 94 T C 0.960 175.613 174.700 -0.077 0.000 1.050 94 T CA 1.783 63.822 62.100 -0.102 0.000 1.137 94 T CB -0.015 68.822 68.868 -0.052 0.000 0.860 94 T HN 0.533 nan 8.240 nan 0.000 0.468 95 E N 0.975 121.132 120.200 -0.071 0.000 2.338 95 E HA 0.046 4.396 4.350 -0.000 0.000 0.197 95 E C 0.960 177.529 176.600 -0.052 0.000 1.007 95 E CA 0.428 56.797 56.400 -0.052 0.000 0.849 95 E CB -0.052 29.620 29.700 -0.047 0.000 0.774 95 E HN 0.411 nan 8.360 nan 0.000 0.506 96 K N 1.897 122.253 120.400 -0.074 0.000 2.451 96 K HA -0.053 4.267 4.320 -0.000 0.000 0.280 96 K C -0.441 176.133 176.600 -0.043 0.000 1.020 96 K CA -0.151 56.097 56.287 -0.065 0.000 1.008 96 K CB 0.443 32.887 32.500 -0.093 0.000 0.917 96 K HN -0.137 nan 8.250 nan 0.000 0.478 97 D N 3.993 124.377 120.400 -0.028 0.000 2.336 97 D HA 0.069 4.709 4.640 -0.000 0.000 0.249 97 D C -0.058 176.238 176.300 -0.007 0.000 1.213 97 D CA 0.032 54.024 54.000 -0.014 0.000 0.870 97 D CB 0.607 41.400 40.800 -0.011 0.000 1.076 97 D HN 0.489 nan 8.370 nan 0.000 0.483 98 R N 1.664 122.166 120.500 0.004 0.000 2.427 98 R HA 0.131 4.471 4.340 -0.000 0.000 0.262 98 R C 0.705 177.017 176.300 0.019 0.000 0.943 98 R CA -0.352 55.759 56.100 0.018 0.000 1.081 98 R CB 0.395 30.720 30.300 0.041 0.000 1.166 98 R HN 0.362 nan 8.270 nan 0.000 0.534 99 S N 0.047 115.754 115.700 0.012 0.000 2.672 99 S HA 0.536 5.006 4.470 -0.000 0.000 0.276 99 S C -0.114 174.490 174.600 0.007 0.000 1.207 99 S CA -0.711 57.496 58.200 0.011 0.000 1.002 99 S CB 1.204 64.409 63.200 0.008 0.000 0.998 99 S HN 0.091 nan 8.310 nan 0.000 0.542 100 L N 1.607 122.834 121.223 0.007 0.000 2.381 100 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 100 L C -1.016 175.856 176.870 0.003 0.000 0.988 100 L CA -0.869 53.974 54.840 0.005 0.000 0.824 100 L CB 1.974 44.036 42.059 0.005 0.000 1.263 100 L HN 0.640 nan 8.230 nan 0.000 0.410 101 D N 2.383 122.783 120.400 0.002 0.000 2.313 101 D HA 0.647 5.287 4.640 -0.000 0.000 0.247 101 D C -0.953 175.347 176.300 0.000 0.000 1.094 101 D CA 0.099 54.099 54.000 0.001 0.000 0.925 101 D CB 1.756 42.556 40.800 -0.000 0.000 1.188 101 D HN 0.081 nan 8.370 nan 0.000 0.430 102 L N 2.165 123.388 121.223 -0.000 0.000 2.526 102 L HA 0.342 4.682 4.340 -0.000 0.000 0.263 102 L C -1.432 175.437 176.870 -0.001 0.000 0.943 102 L CA -0.680 54.160 54.840 -0.001 0.000 0.859 102 L CB 1.711 43.770 42.059 -0.001 0.000 1.313 102 L HN 0.194 nan 8.230 nan 0.000 0.406 103 N N 2.948 121.647 118.700 -0.002 0.000 2.458 103 N HA 0.055 4.795 4.740 -0.000 0.000 0.258 103 N C 0.508 176.017 175.510 -0.003 0.000 1.219 103 N CA -0.073 52.976 53.050 -0.002 0.000 0.902 103 N CB 0.780 39.266 38.487 -0.002 0.000 1.076 103 N HN 0.588 nan 8.380 nan 0.000 0.455 104 D N 2.203 122.601 120.400 -0.002 0.000 2.116 104 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 104 D C 1.295 177.593 176.300 -0.004 0.000 0.998 104 D CA 1.486 55.484 54.000 -0.003 0.000 0.836 104 D CB 0.247 41.046 40.800 -0.002 0.000 0.951 104 D HN 0.516 nan 8.370 nan 0.000 0.449 105 K N 0.585 120.983 120.400 -0.004 0.000 2.032 105 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 105 K C 2.173 178.769 176.600 -0.007 0.000 1.048 105 K CA 0.981 57.265 56.287 -0.005 0.000 0.927 105 K CB -0.116 32.381 32.500 -0.004 0.000 0.712 105 K HN 0.141 nan 8.250 nan 0.000 0.441 106 E N 0.598 120.795 120.200 -0.006 0.000 2.085 106 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 106 E C 2.197 178.792 176.600 -0.008 0.000 0.994 106 E CA 1.065 57.462 56.400 -0.006 0.000 0.801 106 E CB 0.122 29.819 29.700 -0.005 0.000 0.743 106 E HN 0.150 nan 8.360 nan 0.000 0.453 107 R N 0.234 120.730 120.500 -0.007 0.000 2.066 107 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 107 R C 2.318 178.611 176.300 -0.011 0.000 1.131 107 R CA 1.662 57.757 56.100 -0.008 0.000 0.955 107 R CB -0.022 30.274 30.300 -0.005 0.000 0.851 107 R HN 0.228 nan 8.270 nan 0.000 0.432 108 Q N 0.277 120.071 119.800 -0.011 0.000 2.096 108 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 108 Q C 2.120 178.107 176.000 -0.021 0.000 0.982 108 Q CA 1.413 57.207 55.803 -0.014 0.000 0.850 108 Q CB -0.173 28.559 28.738 -0.011 0.000 0.901 108 Q HN 0.229 nan 8.270 nan 0.000 0.422 109 L N 0.653 121.865 121.223 -0.018 0.000 2.083 109 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 109 L C 2.106 178.960 176.870 -0.026 0.000 1.083 109 L CA 2.108 56.935 54.840 -0.022 0.000 0.752 109 L CB -0.801 41.248 42.059 -0.016 0.000 0.899 109 L HN 0.120 nan 8.230 nan 0.000 0.433 110 A N -1.181 121.626 122.820 -0.021 0.000 1.930 110 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 110 A C 2.247 179.813 177.584 -0.030 0.000 1.175 110 A CA 1.805 53.829 52.037 -0.022 0.000 0.627 110 A CB -1.026 17.965 19.000 -0.015 0.000 0.815 110 A HN 0.314 nan 8.150 nan 0.000 0.443 111 V N 0.099 119.994 119.914 -0.032 0.000 2.261 111 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 111 V C 2.631 178.683 176.094 -0.069 0.000 1.047 111 V CA 2.391 64.667 62.300 -0.041 0.000 1.015 111 V CB -0.885 30.919 31.823 -0.032 0.000 0.642 111 V HN 0.553 nan 8.190 nan 0.000 0.446 112 R N -0.004 120.452 120.500 -0.074 0.000 2.096 112 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 112 R C 2.668 178.895 176.300 -0.122 0.000 1.139 112 R CA 1.820 57.853 56.100 -0.112 0.000 0.952 112 R CB -0.723 29.529 30.300 -0.080 0.000 0.854 112 R HN 0.463 nan 8.270 nan 0.000 0.436 113 S N 0.001 115.656 115.700 -0.075 0.000 2.382 113 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 113 S C 1.961 176.526 174.600 -0.058 0.000 1.027 113 S CA 1.135 59.300 58.200 -0.058 0.000 0.991 113 S CB -0.094 63.086 63.200 -0.033 0.000 0.823 113 S HN 0.466 nan 8.310 nan 0.000 0.469 114 A N 0.921 123.708 122.820 -0.056 0.000 1.968 114 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 114 A C 2.011 179.562 177.584 -0.055 0.000 1.169 114 A CA 0.908 52.922 52.037 -0.038 0.000 0.638 114 A CB -0.590 18.394 19.000 -0.027 0.000 0.812 114 A HN 0.494 nan 8.150 nan 0.000 0.446 115 L N -0.120 121.025 121.223 -0.130 0.000 1.994 115 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 115 L C 2.893 179.582 176.870 -0.302 0.000 1.071 115 L CA 2.055 56.742 54.840 -0.255 0.000 0.745 115 L CB -1.267 40.507 42.059 -0.475 0.000 0.892 115 L HN 0.390 nan 8.230 nan 0.000 0.431 116 A N -0.810 121.848 122.820 -0.269 0.000 1.940 116 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 116 A C 2.351 179.961 177.584 0.043 0.000 1.176 116 A CA 1.828 53.810 52.037 -0.091 0.000 0.631 116 A CB -0.976 17.987 19.000 -0.062 0.000 0.814 116 A HN 0.469 nan 8.150 nan 0.000 0.446 117 A N -1.287 121.545 122.820 0.019 0.000 2.178 117 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 117 A C 2.082 179.712 177.584 0.076 0.000 1.157 117 A CA 1.911 53.975 52.037 0.046 0.000 0.689 117 A CB -0.993 18.024 19.000 0.029 0.000 0.787 117 A HN 0.426 nan 8.150 nan 0.000 0.465 118 T N -0.171 114.453 114.554 0.116 0.000 2.915 118 T HA 0.077 4.427 4.350 -0.000 0.000 0.269 118 T C 1.905 176.700 174.700 0.159 0.000 1.071 118 T CA 1.190 63.388 62.100 0.162 0.000 1.132 118 T CB -0.162 68.906 68.868 0.333 0.000 0.878 118 T HN 0.566 nan 8.240 nan 0.000 0.479 119 A N 0.857 123.798 122.820 0.203 0.000 2.251 119 A HA 0.096 4.416 4.320 -0.000 0.000 0.209 119 A C 0.934 178.566 177.584 0.080 0.000 1.187 119 A CA 0.083 52.194 52.037 0.124 0.000 0.823 119 A CB 0.035 19.134 19.000 0.165 0.000 0.846 119 A HN 0.293 nan 8.150 nan 0.000 0.486 120 D N 0.359 120.810 120.400 0.085 0.000 2.443 120 D HA 0.501 5.141 4.640 -0.000 0.000 0.221 120 D C 1.143 177.504 176.300 0.101 0.000 1.097 120 D CA 0.388 54.434 54.000 0.078 0.000 0.865 120 D CB 1.291 42.132 40.800 0.069 0.000 1.034 120 D HN 0.093 nan 8.370 nan 0.000 0.511 121 A N 4.141 127.031 122.820 0.118 0.000 2.024 121 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 121 A C 1.666 179.368 177.584 0.196 0.000 1.164 121 A CA 1.249 53.405 52.037 0.199 0.000 0.643 121 A CB 0.006 19.105 19.000 0.165 0.000 0.806 121 A HN 0.559 nan 8.150 nan 0.000 0.451 122 D N -0.211 120.259 120.400 0.117 0.000 2.137 122 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 122 D C 2.045 178.410 176.300 0.108 0.000 0.970 122 D CA 0.774 54.830 54.000 0.094 0.000 0.837 122 D CB -0.231 40.603 40.800 0.057 0.000 0.981 122 D HN 0.437 nan 8.370 nan 0.000 0.475 123 L N 0.794 122.075 121.223 0.098 0.000 1.955 123 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 123 L C 2.673 179.619 176.870 0.127 0.000 1.072 123 L CA 0.904 55.798 54.840 0.091 0.000 0.755 123 L CB -0.632 41.471 42.059 0.073 0.000 0.888 123 L HN -0.082 nan 8.230 nan 0.000 0.432 124 V N 0.270 120.269 119.914 0.142 0.000 2.313 124 V HA -0.397 3.723 4.120 -0.000 0.000 0.253 124 V C 2.673 178.945 176.094 0.296 0.000 1.070 124 V CA 2.103 64.500 62.300 0.162 0.000 1.057 124 V CB -1.080 30.756 31.823 0.021 0.000 0.653 124 V HN 0.569 nan 8.190 nan 0.000 0.450 125 A N -0.715 122.316 122.820 0.351 0.000 1.929 125 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 125 A C 2.012 179.705 177.584 0.182 0.000 1.176 125 A CA 1.654 53.901 52.037 0.350 0.000 0.628 125 A CB -0.443 18.679 19.000 0.205 0.000 0.816 125 A HN 0.559 nan 8.150 nan 0.000 0.444 126 D N -0.637 119.839 120.400 0.127 0.000 2.149 126 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 126 D C 2.013 178.343 176.300 0.051 0.000 0.972 126 D CA 0.883 54.926 54.000 0.072 0.000 0.835 126 D CB -0.304 40.529 40.800 0.056 0.000 0.966 126 D HN 0.468 nan 8.370 nan 0.000 0.476 127 R N -0.010 120.531 120.500 0.067 0.000 2.159 127 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 127 R C 1.224 177.473 176.300 -0.084 0.000 1.131 127 R CA 1.557 57.663 56.100 0.011 0.000 0.982 127 R CB 0.087 30.427 30.300 0.067 0.000 0.868 127 R HN 0.307 nan 8.270 nan 0.000 0.453 128 G N -1.417 107.356 108.800 -0.045 0.000 2.296 128 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.188 128 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.188 128 G C -0.561 174.296 174.900 -0.072 0.000 1.000 128 G CA -0.046 45.005 45.100 -0.083 0.000 0.672 128 G HN 0.493 nan 8.290 nan 0.000 0.483 129 H N 1.703 120.815 119.070 0.070 0.000 2.928 129 H HA 0.453 5.009 4.556 -0.000 0.000 0.338 129 H C 0.021 175.510 175.328 0.268 0.000 1.047 129 H CA 0.495 56.581 56.048 0.063 0.000 1.435 129 H CB 0.698 30.382 29.762 -0.129 0.000 1.428 129 H HN 0.085 nan 8.280 nan 0.000 0.590 130 E N 4.051 124.456 120.200 0.342 0.000 2.174 130 E HA 0.315 4.665 4.350 -0.000 0.000 0.282 130 E C -0.671 176.223 176.600 0.490 0.000 0.992 130 E CA -0.414 56.188 56.400 0.337 0.000 0.803 130 E CB 1.025 30.814 29.700 0.149 0.000 1.090 130 E HN 0.583 nan 8.360 nan 0.000 0.396 131 F N -0.898 119.065 119.950 0.022 0.000 2.769 131 F HA 0.366 4.893 4.527 -0.000 0.000 0.313 131 F C -1.153 174.650 175.800 0.005 0.000 1.146 131 F CA -1.078 56.927 58.000 0.007 0.000 0.934 131 F CB 1.435 40.428 39.000 -0.011 0.000 1.283 131 F HN -0.006 nan 8.300 nan 0.000 0.443 132 D N 2.748 123.125 120.400 -0.038 0.000 2.434 132 D HA 0.322 4.961 4.640 -0.000 0.000 0.275 132 D C -0.973 175.297 176.300 -0.050 0.000 1.172 132 D CA -0.086 53.837 54.000 -0.128 0.000 0.916 132 D CB 1.517 42.288 40.800 -0.048 0.000 1.041 132 D HN 0.649 nan 8.370 nan 0.000 0.501 133 R N 0.888 121.336 120.500 -0.085 0.000 2.710 133 R HA 0.217 4.557 4.340 -0.000 0.000 0.270 133 R C -0.718 175.591 176.300 0.016 0.000 1.021 133 R CA -0.447 55.680 56.100 0.045 0.000 0.889 133 R CB 1.834 32.249 30.300 0.193 0.000 1.243 133 R HN -0.064 nan 8.270 nan 0.000 0.464 134 D N 0.559 120.985 120.400 0.043 0.000 2.514 134 D HA 0.053 4.693 4.640 -0.000 0.000 0.249 134 D C -0.493 175.847 176.300 0.068 0.000 1.036 134 D CA 0.498 54.519 54.000 0.036 0.000 0.911 134 D CB 0.716 41.525 40.800 0.016 0.000 1.145 134 D HN 0.451 nan 8.370 nan 0.000 0.495 135 E N 0.831 121.073 120.200 0.069 0.000 2.343 135 E HA 0.479 4.829 4.350 -0.000 0.000 0.269 135 E C -0.648 175.985 176.600 0.055 0.000 1.047 135 E CA -0.273 56.158 56.400 0.052 0.000 0.874 135 E CB 2.612 32.348 29.700 0.061 0.000 1.033 135 E HN -0.251 nan 8.360 nan 0.000 0.409 136 V N 3.311 123.235 119.914 0.017 0.000 2.971 136 V HA 0.232 4.352 4.120 -0.000 0.000 0.281 136 V C -2.443 173.621 176.094 -0.050 0.000 1.470 136 V CA -1.548 60.748 62.300 -0.006 0.000 0.966 136 V CB 2.417 34.268 31.823 0.047 0.000 1.156 136 V HN 0.625 nan 8.190 nan 0.000 0.441 137 P HA 0.186 nan 4.420 nan 0.000 0.271 137 P C -0.575 176.684 177.300 -0.068 0.000 1.244 137 P CA 0.062 63.141 63.100 -0.035 0.000 0.793 137 P CB 0.816 32.571 31.700 0.091 0.000 0.984 138 V N 1.475 121.347 119.914 -0.070 0.000 2.432 138 V HA 0.120 4.240 4.120 -0.000 0.000 0.271 138 V C 0.649 176.710 176.094 -0.054 0.000 1.046 138 V CA -0.301 61.927 62.300 -0.119 0.000 0.945 138 V CB 1.102 32.796 31.823 -0.215 0.000 0.992 138 V HN 0.234 nan 8.190 nan 0.000 0.471 139 V N 6.210 126.118 119.914 -0.011 0.000 2.483 139 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 139 V C -0.038 176.109 176.094 0.089 0.000 1.035 139 V CA -0.334 61.988 62.300 0.036 0.000 0.896 139 V CB 1.985 33.810 31.823 0.003 0.000 0.986 139 V HN 0.623 nan 8.190 nan 0.000 0.447 140 V N 2.823 122.768 119.914 0.053 0.000 3.040 140 V HA 0.523 4.643 4.120 -0.000 0.000 0.312 140 V C 0.104 176.260 176.094 0.104 0.000 1.115 140 V CA -0.745 61.600 62.300 0.077 0.000 0.998 140 V CB 2.744 34.540 31.823 -0.045 0.000 1.042 140 V HN 0.982 nan 8.190 nan 0.000 0.433 141 S N 0.542 116.319 115.700 0.128 0.000 2.572 141 S HA 0.082 4.552 4.470 -0.000 0.000 0.279 141 S C 0.600 175.292 174.600 0.153 0.000 1.341 141 S CA -0.361 57.910 58.200 0.117 0.000 1.043 141 S CB 0.511 63.772 63.200 0.102 0.000 0.887 141 S HN 0.719 nan 8.310 nan 0.000 0.516 142 D N 1.105 121.581 120.400 0.126 0.000 2.357 142 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 142 D C 0.750 177.135 176.300 0.142 0.000 0.973 142 D CA 0.931 55.013 54.000 0.137 0.000 0.912 142 D CB -0.342 40.515 40.800 0.095 0.000 0.900 142 D HN 0.609 nan 8.370 nan 0.000 0.501 143 D N -0.470 120.010 120.400 0.135 0.000 2.309 143 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 143 D C 1.565 177.944 176.300 0.132 0.000 0.968 143 D CA 0.077 54.142 54.000 0.108 0.000 0.882 143 D CB -0.317 40.538 40.800 0.093 0.000 0.918 143 D HN 0.221 nan 8.370 nan 0.000 0.503 144 F N 1.833 121.813 119.950 0.050 0.000 2.134 144 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 144 F C 1.854 177.672 175.800 0.030 0.000 1.097 144 F CA 1.252 59.282 58.000 0.050 0.000 1.264 144 F CB -0.025 39.024 39.000 0.082 0.000 1.001 144 F HN -0.094 nan 8.300 nan 0.000 0.479 145 E N -0.295 119.935 120.200 0.051 0.000 2.510 145 E HA -0.175 4.175 4.350 -0.000 0.000 0.202 145 E C 0.635 177.169 176.600 -0.109 0.000 1.072 145 E CA 0.727 57.098 56.400 -0.049 0.000 0.883 145 E CB -0.213 29.518 29.700 0.051 0.000 0.818 145 E HN 0.537 nan 8.360 nan 0.000 0.548 146 D N -0.311 120.019 120.400 -0.116 0.000 2.433 146 D HA 0.105 4.745 4.640 -0.000 0.000 0.211 146 D C 0.527 176.747 176.300 -0.134 0.000 1.114 146 D CA -0.009 53.933 54.000 -0.096 0.000 0.837 146 D CB 0.689 41.464 40.800 -0.041 0.000 0.984 146 D HN 0.105 nan 8.370 nan 0.000 0.505 147 L N 0.482 121.566 121.223 -0.231 0.000 2.473 147 L HA 0.104 4.444 4.340 -0.000 0.000 0.268 147 L C 1.446 178.197 176.870 -0.199 0.000 1.215 147 L CA -0.172 54.535 54.840 -0.222 0.000 0.823 147 L CB 1.319 43.178 42.059 -0.334 0.000 1.099 147 L HN -0.210 nan 8.230 nan 0.000 0.483 148 V N -1.224 118.604 119.914 -0.145 0.000 3.159 148 V HA 0.102 4.222 4.120 -0.000 0.000 0.234 148 V C 0.322 176.352 176.094 -0.108 0.000 1.313 148 V CA 0.178 62.407 62.300 -0.119 0.000 1.271 148 V CB 0.474 32.248 31.823 -0.082 0.000 1.053 148 V HN 0.569 nan 8.190 nan 0.000 0.476 149 K N 1.309 121.655 120.400 -0.089 0.000 2.249 149 K HA 0.345 4.665 4.320 -0.000 0.000 0.280 149 K C 1.071 177.624 176.600 -0.079 0.000 1.033 149 K CA 0.051 56.295 56.287 -0.071 0.000 0.946 149 K CB 1.314 33.785 32.500 -0.048 0.000 1.005 149 K HN 0.175 nan 8.250 nan 0.000 0.469 150 T N 1.884 116.396 114.554 -0.070 0.000 2.708 150 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 150 T C 1.601 176.282 174.700 -0.032 0.000 1.037 150 T CA 1.183 63.244 62.100 -0.065 0.000 1.146 150 T CB 0.081 68.919 68.868 -0.051 0.000 0.865 150 T HN 0.449 nan 8.240 nan 0.000 0.435 151 Q N 0.784 120.570 119.800 -0.022 0.000 2.248 151 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 151 Q C 2.168 178.163 176.000 -0.007 0.000 0.984 151 Q CA 1.165 56.962 55.803 -0.010 0.000 0.875 151 Q CB -0.207 28.523 28.738 -0.014 0.000 0.910 151 Q HN 0.672 nan 8.270 nan 0.000 0.433 152 E N -0.270 119.921 120.200 -0.015 0.000 2.072 152 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 152 E C 2.071 178.690 176.600 0.032 0.000 0.982 152 E CA 0.891 57.289 56.400 -0.002 0.000 0.803 152 E CB 0.210 29.897 29.700 -0.021 0.000 0.755 152 E HN 0.102 nan 8.360 nan 0.000 0.453 153 V N 0.906 120.839 119.914 0.031 0.000 2.626 153 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 153 V C 2.269 178.444 176.094 0.135 0.000 1.067 153 V CA 1.016 63.386 62.300 0.117 0.000 1.081 153 V CB -0.310 31.550 31.823 0.062 0.000 0.686 153 V HN 0.125 nan 8.190 nan 0.000 0.468 154 V N -0.068 119.894 119.914 0.081 0.000 2.261 154 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 154 V C 2.582 178.681 176.094 0.007 0.000 1.047 154 V CA 2.418 64.759 62.300 0.068 0.000 1.015 154 V CB -0.858 30.967 31.823 0.004 0.000 0.642 154 V HN 0.561 nan 8.190 nan 0.000 0.446 155 S N 0.155 115.855 115.700 -0.001 0.000 2.359 155 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 155 S C 1.913 176.533 174.600 0.032 0.000 1.039 155 S CA 2.096 60.293 58.200 -0.004 0.000 1.042 155 S CB -0.561 62.644 63.200 0.007 0.000 0.915 155 S HN 0.445 nan 8.310 nan 0.000 0.439 156 L N 1.813 123.082 121.223 0.077 0.000 2.042 156 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 156 L C 1.936 178.858 176.870 0.087 0.000 1.076 156 L CA 1.625 56.525 54.840 0.101 0.000 0.749 156 L CB -0.748 41.412 42.059 0.168 0.000 0.893 156 L HN 0.307 nan 8.230 nan 0.000 0.432 157 L N -0.890 120.408 121.223 0.125 0.000 2.141 157 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 157 L C 2.473 179.411 176.870 0.113 0.000 1.094 157 L CA 1.257 56.180 54.840 0.139 0.000 0.763 157 L CB -0.569 41.641 42.059 0.252 0.000 0.908 157 L HN 0.363 nan 8.230 nan 0.000 0.437 158 E N 0.390 120.628 120.200 0.063 0.000 2.107 158 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 158 E C 1.909 178.526 176.600 0.030 0.000 0.982 158 E CA 0.951 57.365 56.400 0.024 0.000 0.809 158 E CB -0.086 29.562 29.700 -0.086 0.000 0.756 158 E HN 0.441 nan 8.360 nan 0.000 0.459 159 A N 0.481 123.317 122.820 0.027 0.000 2.265 159 A HA 0.075 4.395 4.320 -0.000 0.000 0.213 159 A C 1.413 179.005 177.584 0.012 0.000 1.255 159 A CA 0.450 52.505 52.037 0.030 0.000 0.862 159 A CB -0.145 18.881 19.000 0.044 0.000 0.852 159 A HN 0.149 nan 8.150 nan 0.000 0.484 160 L N -1.630 119.591 121.223 -0.004 0.000 3.360 160 L HA 0.156 4.496 4.340 -0.000 0.000 0.303 160 L C -0.490 176.372 176.870 -0.013 0.000 1.218 160 L CA -0.149 54.650 54.840 -0.068 0.000 1.059 160 L CB 0.337 42.313 42.059 -0.138 0.000 1.468 160 L HN 0.237 nan 8.230 nan 0.000 0.614 161 D N 0.325 120.747 120.400 0.038 0.000 2.772 161 D HA -0.157 4.483 4.640 -0.000 0.000 0.233 161 D C 0.824 177.191 176.300 0.111 0.000 1.143 161 D CA 0.678 54.719 54.000 0.069 0.000 0.700 161 D CB -1.271 39.556 40.800 0.045 0.000 1.076 161 D HN 0.136 nan 8.370 nan 0.000 0.430 162 V N -0.819 119.161 119.914 0.110 0.000 3.548 162 V HA -0.040 4.080 4.120 -0.000 0.000 0.279 162 V C 1.823 177.987 176.094 0.116 0.000 1.446 162 V CA 0.541 62.904 62.300 0.106 0.000 1.023 162 V CB 0.366 32.189 31.823 0.001 0.000 0.820 162 V HN 0.318 nan 8.190 nan 0.000 0.438 163 H N 1.667 120.773 119.070 0.060 0.000 2.457 163 H HA -0.090 4.466 4.556 -0.000 0.000 0.297 163 H C 2.089 177.460 175.328 0.072 0.000 1.092 163 H CA 1.674 57.763 56.048 0.068 0.000 1.309 163 H CB 0.143 29.940 29.762 0.059 0.000 1.382 163 H HN 0.395 nan 8.280 nan 0.000 0.535 164 A N 0.070 122.927 122.820 0.062 0.000 2.024 164 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 164 A C 2.142 179.715 177.584 -0.018 0.000 1.164 164 A CA 1.921 53.973 52.037 0.025 0.000 0.643 164 A CB -0.551 18.501 19.000 0.087 0.000 0.806 164 A HN 0.600 nan 8.150 nan 0.000 0.451 165 D N -0.204 120.200 120.400 0.006 0.000 2.144 165 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 165 D C 1.655 177.932 176.300 -0.039 0.000 0.978 165 D CA 1.081 55.096 54.000 0.025 0.000 0.833 165 D CB -0.195 40.634 40.800 0.049 0.000 0.961 165 D HN 0.492 nan 8.370 nan 0.000 0.470 166 I N 0.312 120.799 120.570 -0.138 0.000 2.614 166 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 166 I C 1.311 177.327 176.117 -0.169 0.000 1.189 166 I CA 0.706 61.913 61.300 -0.155 0.000 1.462 166 I CB -0.098 37.774 38.000 -0.214 0.000 1.092 166 I HN -0.046 nan 8.210 nan 0.000 0.442 167 D N 0.478 120.751 120.400 -0.211 0.000 2.224 167 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 167 D C 2.176 178.451 176.300 -0.041 0.000 0.965 167 D CA 0.708 54.646 54.000 -0.103 0.000 0.852 167 D CB -0.092 40.673 40.800 -0.057 0.000 0.947 167 D HN 0.229 nan 8.370 nan 0.000 0.494 168 R N 0.517 120.997 120.500 -0.034 0.000 2.062 168 R HA 0.023 4.363 4.340 -0.000 0.000 0.229 168 R C 1.814 178.107 176.300 -0.012 0.000 1.128 168 R CA 1.272 57.364 56.100 -0.012 0.000 0.960 168 R CB -0.075 30.224 30.300 -0.001 0.000 0.855 168 R HN 0.047 nan 8.270 nan 0.000 0.432 169 A N 0.269 123.081 122.820 -0.013 0.000 2.235 169 A HA -0.081 4.239 4.320 -0.000 0.000 0.208 169 A C 0.799 178.380 177.584 -0.006 0.000 1.172 169 A CA 0.842 52.876 52.037 -0.005 0.000 0.786 169 A CB -0.209 18.794 19.000 0.006 0.000 0.804 169 A HN 0.421 nan 8.150 nan 0.000 0.479 170 D N 0.773 121.166 120.400 -0.012 0.000 2.856 170 D HA 0.146 4.786 4.640 -0.000 0.000 0.242 170 D C -0.385 175.914 176.300 -0.002 0.000 1.226 170 D CA 0.237 54.233 54.000 -0.008 0.000 0.855 170 D CB -0.286 40.510 40.800 -0.006 0.000 1.065 170 D HN 0.503 nan 8.370 nan 0.000 0.462 171 E N 0.013 120.214 120.200 0.002 0.000 2.334 171 E HA 0.161 4.511 4.350 -0.000 0.000 0.280 171 E C -0.665 175.949 176.600 0.024 0.000 0.899 171 E CA -0.680 55.727 56.400 0.012 0.000 0.813 171 E CB 1.378 31.087 29.700 0.015 0.000 1.318 171 E HN 0.204 nan 8.360 nan 0.000 0.399 172 T N 0.212 114.787 114.554 0.034 0.000 2.913 172 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 172 T C -0.020 174.762 174.700 0.137 0.000 1.008 172 T CA -0.798 61.350 62.100 0.079 0.000 1.067 172 T CB 1.754 70.650 68.868 0.046 0.000 0.996 172 T HN 0.278 nan 8.240 nan 0.000 0.513 173 K N 2.491 122.982 120.400 0.150 0.000 2.206 173 K HA 0.450 4.770 4.320 -0.000 0.000 0.264 173 K C -0.867 175.794 176.600 0.101 0.000 0.967 173 K CA -0.879 55.470 56.287 0.104 0.000 0.844 173 K CB 0.973 33.504 32.500 0.052 0.000 1.099 173 K HN 0.703 nan 8.250 nan 0.000 0.441 174 I N 5.551 126.132 120.570 0.018 0.000 2.282 174 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 174 I C 0.056 176.110 176.117 -0.105 0.000 1.090 174 I CA -0.499 60.712 61.300 -0.149 0.000 1.231 174 I CB 0.795 38.702 38.000 -0.154 0.000 1.434 174 I HN 0.510 nan 8.210 nan 0.000 0.487 175 K N 4.188 124.523 120.400 -0.107 0.000 2.440 175 K HA 0.283 4.603 4.320 -0.000 0.000 0.270 175 K C 0.292 176.850 176.600 -0.069 0.000 0.980 175 K CA -0.246 55.999 56.287 -0.069 0.000 0.953 175 K CB 0.478 32.941 32.500 -0.060 0.000 0.925 175 K HN 0.633 nan 8.250 nan 0.000 0.497 176 A N 1.275 124.067 122.820 -0.046 0.000 2.316 176 A HA 0.671 4.991 4.320 -0.000 0.000 0.284 176 A C 0.386 177.946 177.584 -0.040 0.000 1.115 176 A CA 0.346 52.359 52.037 -0.040 0.000 0.812 176 A CB 0.414 19.397 19.000 -0.028 0.000 1.064 176 A HN 0.806 nan 8.150 nan 0.000 0.489 177 G N 0.335 109.112 108.800 -0.039 0.000 2.555 177 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 177 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 177 G C 0.056 174.930 174.900 -0.042 0.000 1.275 177 G CA -0.003 45.076 45.100 -0.036 0.000 0.871 177 G HN 0.766 nan 8.290 nan 0.000 0.603 178 Q N -0.027 119.751 119.800 -0.037 0.000 2.515 178 Q HA 0.082 4.422 4.340 -0.000 0.000 0.212 178 Q C 2.578 178.551 176.000 -0.044 0.000 0.970 178 Q CA 0.957 56.737 55.803 -0.039 0.000 0.941 178 Q CB -0.113 28.606 28.738 -0.032 0.000 0.998 178 Q HN 0.979 nan 8.270 nan 0.000 0.518 179 G N 0.658 109.430 108.800 -0.046 0.000 2.475 179 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 179 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 179 G C 1.378 176.248 174.900 -0.050 0.000 1.125 179 G CA 1.149 46.221 45.100 -0.047 0.000 0.755 179 G HN 0.402 nan 8.290 nan 0.000 0.565 180 S N 1.094 116.755 115.700 -0.064 0.000 2.372 180 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 180 S C 2.587 177.155 174.600 -0.054 0.000 1.044 180 S CA 1.875 60.028 58.200 -0.078 0.000 1.050 180 S CB -0.520 62.623 63.200 -0.095 0.000 0.901 180 S HN 0.697 nan 8.310 nan 0.000 0.447 181 A N 0.650 123.444 122.820 -0.043 0.000 2.248 181 A HA 0.109 4.429 4.320 -0.000 0.000 0.210 181 A C 1.867 179.435 177.584 -0.026 0.000 1.174 181 A CA 0.657 52.675 52.037 -0.031 0.000 0.750 181 A CB -0.295 18.688 19.000 -0.028 0.000 0.780 181 A HN 0.666 nan 8.150 nan 0.000 0.478 182 R N -1.627 118.855 120.500 -0.029 0.000 2.577 182 R HA 0.317 4.657 4.340 -0.000 0.000 0.344 182 R C 0.910 177.200 176.300 -0.017 0.000 1.037 182 R CA 0.384 56.469 56.100 -0.025 0.000 1.102 182 R CB 0.272 30.550 30.300 -0.036 0.000 1.313 182 R HN 0.542 nan 8.270 nan 0.000 0.561 183 G N 2.059 110.851 108.800 -0.012 0.000 2.141 183 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 183 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 183 G C 0.312 175.218 174.900 0.011 0.000 0.982 183 G CA -0.265 44.838 45.100 0.005 0.000 0.662 183 G HN 0.325 nan 8.290 nan 0.000 0.527 184 R N -0.034 120.459 120.500 -0.012 0.000 3.135 184 R HA 0.312 4.652 4.340 -0.000 0.000 0.343 184 R C 1.554 177.825 176.300 -0.048 0.000 1.227 184 R CA -0.013 56.081 56.100 -0.010 0.000 1.227 184 R CB 0.445 30.734 30.300 -0.018 0.000 1.436 184 R HN 0.341 nan 8.270 nan 0.000 0.595 185 K N 0.369 120.716 120.400 -0.087 0.000 2.062 185 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 185 K C -0.142 176.233 176.600 -0.375 0.000 1.051 185 K CA 1.293 57.412 56.287 -0.281 0.000 0.941 185 K CB 0.234 32.471 32.500 -0.439 0.000 0.719 185 K HN 0.103 nan 8.250 nan 0.000 0.440 186 Y N -0.126 120.170 120.300 -0.006 0.000 2.488 186 Y HA 0.351 4.901 4.550 -0.000 0.000 0.325 186 Y C 0.024 175.920 175.900 -0.006 0.000 1.204 186 Y CA -0.916 57.180 58.100 -0.005 0.000 1.229 186 Y CB 1.443 39.901 38.460 -0.004 0.000 1.274 186 Y HN 0.045 nan 8.280 nan 0.000 0.493 187 R N 0.564 121.179 120.500 0.192 0.000 2.712 187 R HA 0.739 5.079 4.340 -0.000 0.000 0.272 187 R C -1.960 174.391 176.300 0.084 0.000 1.032 187 R CA -1.098 55.060 56.100 0.098 0.000 0.874 187 R CB 1.777 32.108 30.300 0.052 0.000 1.256 187 R HN 0.829 nan 8.270 nan 0.000 0.468 188 R N 0.479 121.008 120.500 0.048 0.000 2.692 188 R HA 0.573 4.913 4.340 -0.000 0.000 0.269 188 R C -2.900 173.408 176.300 0.015 0.000 1.030 188 R CA -1.989 54.130 56.100 0.032 0.000 0.882 188 R CB 1.343 31.658 30.300 0.025 0.000 1.250 188 R HN 0.513 nan 8.270 nan 0.000 0.465 189 P HA 0.112 nan 4.420 nan 0.000 0.267 189 P C -0.926 176.371 177.300 -0.004 0.000 1.200 189 P CA -0.129 62.963 63.100 -0.013 0.000 0.772 189 P CB 0.733 32.419 31.700 -0.024 0.000 0.855 190 A N 1.933 124.747 122.820 -0.011 0.000 2.309 190 A HA 0.540 4.860 4.320 -0.000 0.000 0.298 190 A C 0.804 178.426 177.584 0.064 0.000 1.165 190 A CA 0.097 52.149 52.037 0.026 0.000 0.821 190 A CB 0.125 19.144 19.000 0.032 0.000 1.102 190 A HN 0.598 nan 8.150 nan 0.000 0.500 191 S N 2.673 118.430 115.700 0.096 0.000 4.400 191 S HA 0.594 5.064 4.470 -0.000 0.000 0.209 191 S C 0.219 174.858 174.600 0.065 0.000 1.056 191 S CA -0.469 57.813 58.200 0.137 0.000 1.814 191 S CB -0.572 62.675 63.200 0.078 0.000 0.808 191 S HN 0.567 nan 8.310 nan 0.000 0.749 192 I N 2.442 122.992 120.570 -0.033 0.000 2.556 192 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 192 I C -0.485 175.508 176.117 -0.206 0.000 1.114 192 I CA -0.391 60.757 61.300 -0.253 0.000 1.418 192 I CB 0.694 38.449 38.000 -0.409 0.000 1.394 192 I HN 0.426 nan 8.210 nan 0.000 0.552 193 L N 7.773 128.793 121.223 -0.340 0.000 2.295 193 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 193 L C -1.286 175.344 176.870 -0.400 0.000 1.035 193 L CA 0.271 54.987 54.840 -0.207 0.000 0.806 193 L CB 0.696 42.631 42.059 -0.206 0.000 1.214 193 L HN 0.234 nan 8.230 nan 0.000 0.426 194 F N 4.997 124.870 119.950 -0.128 0.000 2.402 194 F HA 0.511 5.038 4.527 -0.000 0.000 0.355 194 F C -0.179 175.540 175.800 -0.135 0.000 1.123 194 F CA -0.705 57.220 58.000 -0.124 0.000 1.021 194 F CB 1.736 40.759 39.000 0.039 0.000 1.160 194 F HN 0.139 nan 8.300 nan 0.000 0.451 195 V N 3.448 123.275 119.914 -0.144 0.000 2.328 195 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 195 V C 0.249 176.349 176.094 0.011 0.000 1.021 195 V CA -0.604 61.602 62.300 -0.157 0.000 0.838 195 V CB 0.818 32.342 31.823 -0.499 0.000 0.999 195 V HN 0.903 nan 8.190 nan 0.000 0.447 196 T N 1.176 115.789 114.554 0.099 0.000 2.855 196 T HA 0.442 4.792 4.350 -0.000 0.000 0.275 196 T C 0.947 175.715 174.700 0.113 0.000 1.022 196 T CA 0.229 62.421 62.100 0.153 0.000 0.977 196 T CB 1.755 70.736 68.868 0.189 0.000 1.559 196 T HN 0.423 nan 8.240 nan 0.000 0.600 197 S N -1.387 114.378 115.700 0.108 0.000 2.830 197 S HA 0.135 4.605 4.470 -0.000 0.000 0.249 197 S C 1.076 175.713 174.600 0.062 0.000 1.084 197 S CA 0.104 58.355 58.200 0.085 0.000 0.852 197 S CB -0.216 63.038 63.200 0.089 0.000 0.802 197 S HN 0.644 nan 8.310 nan 0.000 0.481 198 D N 1.145 121.579 120.400 0.055 0.000 2.262 198 D HA 0.235 4.875 4.640 -0.000 0.000 0.212 198 D C -0.023 176.294 176.300 0.028 0.000 0.964 198 D CA 0.779 54.801 54.000 0.037 0.000 0.875 198 D CB 0.450 41.268 40.800 0.030 0.000 0.996 198 D HN 0.563 nan 8.370 nan 0.000 0.497 199 E N -0.026 120.192 120.200 0.029 0.000 2.375 199 E HA 0.322 4.672 4.350 -0.000 0.000 0.280 199 E C -2.795 173.819 176.600 0.022 0.000 0.972 199 E CA -1.787 54.623 56.400 0.017 0.000 0.782 199 E CB 2.463 32.163 29.700 0.000 0.000 1.229 199 E HN -0.219 nan 8.360 nan 0.000 0.439 200 P HA -0.080 nan 4.420 nan 0.000 0.266 200 P C -0.378 176.923 177.300 0.002 0.000 1.193 200 P CA 0.017 63.132 63.100 0.025 0.000 0.770 200 P CB 0.498 32.206 31.700 0.014 0.000 0.836 201 S N 1.586 117.294 115.700 0.013 0.000 2.437 201 S HA 0.032 4.502 4.470 -0.000 0.000 0.304 201 S C 1.122 175.646 174.600 -0.126 0.000 1.167 201 S CA -0.090 58.063 58.200 -0.078 0.000 1.106 201 S CB -0.947 62.216 63.200 -0.062 0.000 1.099 201 S HN 0.368 nan 8.310 nan 0.000 0.524 202 T N 4.823 119.303 114.554 -0.122 0.000 2.833 202 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 202 T C 2.041 176.656 174.700 -0.142 0.000 1.054 202 T CA 1.376 63.411 62.100 -0.109 0.000 1.135 202 T CB -0.299 68.515 68.868 -0.089 0.000 0.869 202 T HN 0.764 nan 8.240 nan 0.000 0.466 203 A N 0.767 123.465 122.820 -0.203 0.000 2.066 203 A HA 0.444 4.764 4.320 -0.000 0.000 0.218 203 A C 2.396 179.839 177.584 -0.236 0.000 1.157 203 A CA 1.316 53.223 52.037 -0.217 0.000 0.670 203 A CB -0.503 18.328 19.000 -0.281 0.000 0.804 203 A HN 0.504 nan 8.150 nan 0.000 0.453 204 A N 0.291 122.925 122.820 -0.310 0.000 2.085 204 A HA 0.122 4.442 4.320 -0.000 0.000 0.208 204 A C 2.044 179.453 177.584 -0.292 0.000 1.191 204 A CA 0.710 52.489 52.037 -0.430 0.000 0.799 204 A CB -0.330 18.098 19.000 -0.953 0.000 0.877 204 A HN 0.605 nan 8.150 nan 0.000 0.473 205 R N 0.328 120.717 120.500 -0.184 0.000 2.133 205 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 205 R C 1.346 177.614 176.300 -0.053 0.000 1.151 205 R CA 2.159 58.208 56.100 -0.086 0.000 0.971 205 R CB -0.742 29.523 30.300 -0.057 0.000 0.866 205 R HN 0.372 nan 8.270 nan 0.000 0.447 206 N N 0.204 118.867 118.700 -0.061 0.000 2.521 206 N HA 0.088 4.828 4.740 -0.000 0.000 0.188 206 N C -0.198 175.299 175.510 -0.021 0.000 1.146 206 N CA 0.046 53.074 53.050 -0.037 0.000 0.893 206 N CB 0.070 38.534 38.487 -0.038 0.000 0.975 206 N HN 0.181 nan 8.380 nan 0.000 0.451 207 L N 1.095 122.306 121.223 -0.019 0.000 2.490 207 L HA 0.110 4.450 4.340 -0.000 0.000 0.274 207 L C 0.591 177.481 176.870 0.033 0.000 1.201 207 L CA -0.734 54.117 54.840 0.020 0.000 0.869 207 L CB 0.297 42.386 42.059 0.049 0.000 1.123 207 L HN 0.106 nan 8.230 nan 0.000 0.484 208 A N 3.319 126.154 122.820 0.025 0.000 2.550 208 A HA 0.301 4.621 4.320 -0.000 0.000 0.263 208 A C 1.370 178.971 177.584 0.029 0.000 1.065 208 A CA 0.755 52.801 52.037 0.014 0.000 0.786 208 A CB -0.696 18.305 19.000 0.001 0.000 0.985 208 A HN 1.185 nan 8.150 nan 0.000 0.518 209 G N 1.393 110.211 108.800 0.030 0.000 2.234 209 G HA2 0.078 4.038 3.960 -0.000 0.000 0.260 209 G HA3 0.078 4.038 3.960 -0.000 0.000 0.260 209 G C 0.756 175.699 174.900 0.071 0.000 0.987 209 G CA 0.671 45.796 45.100 0.042 0.000 0.625 209 G HN 2.285 nan 8.290 nan 0.000 0.532 210 A N -0.124 122.756 122.820 0.101 0.000 2.466 210 A HA 0.526 4.846 4.320 -0.000 0.000 0.238 210 A C 0.129 177.789 177.584 0.128 0.000 1.074 210 A CA 0.899 53.040 52.037 0.174 0.000 0.774 210 A CB 0.334 19.468 19.000 0.224 0.000 1.015 210 A HN 0.326 nan 8.150 nan 0.000 0.498 211 D N -0.633 119.867 120.400 0.167 0.000 2.756 211 D HA 0.486 5.126 4.640 -0.000 0.000 0.226 211 D C -1.127 175.267 176.300 0.156 0.000 1.186 211 D CA -0.007 54.057 54.000 0.107 0.000 0.845 211 D CB 2.145 42.979 40.800 0.057 0.000 1.610 211 D HN 0.630 nan 8.370 nan 0.000 0.465 212 V N -1.159 118.814 119.914 0.098 0.000 2.604 212 V HA 1.015 5.135 4.120 -0.000 0.000 0.305 212 V C -0.676 175.450 176.094 0.054 0.000 1.043 212 V CA -0.466 61.899 62.300 0.109 0.000 0.888 212 V CB 1.261 33.127 31.823 0.071 0.000 0.995 212 V HN 0.705 nan 8.190 nan 0.000 0.429 213 A N 2.970 125.815 122.820 0.042 0.000 2.552 213 A HA 0.960 5.280 4.320 -0.000 0.000 0.288 213 A C -0.294 177.299 177.584 0.016 0.000 1.193 213 A CA -0.694 51.350 52.037 0.010 0.000 0.713 213 A CB 1.933 20.918 19.000 -0.025 0.000 1.305 213 A HN 0.974 nan 8.150 nan 0.000 0.424 214 T N 0.212 114.774 114.554 0.012 0.000 2.861 214 T HA 0.526 4.876 4.350 -0.000 0.000 0.287 214 T C 1.205 175.921 174.700 0.028 0.000 1.003 214 T CA 0.343 62.459 62.100 0.028 0.000 0.977 214 T CB 1.544 70.430 68.868 0.031 0.000 0.996 214 T HN 1.360 nan 8.240 nan 0.000 0.448 215 A N 2.339 125.190 122.820 0.051 0.000 1.997 215 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 215 A C 2.343 179.964 177.584 0.062 0.000 1.172 215 A CA 2.482 54.566 52.037 0.078 0.000 0.645 215 A CB -0.792 18.282 19.000 0.125 0.000 0.813 215 A HN 0.883 nan 8.150 nan 0.000 0.454 216 S N -0.154 115.574 115.700 0.047 0.000 2.461 216 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 216 S C 1.193 175.809 174.600 0.026 0.000 1.005 216 S CA 1.065 59.287 58.200 0.037 0.000 0.942 216 S CB -0.217 63.002 63.200 0.032 0.000 0.776 216 S HN 0.851 nan 8.310 nan 0.000 0.514 217 E N 0.218 120.431 120.200 0.021 0.000 2.846 217 E HA 0.359 4.709 4.350 -0.000 0.000 0.211 217 E C -0.119 176.485 176.600 0.006 0.000 0.975 217 E CA -0.443 55.964 56.400 0.013 0.000 1.211 217 E CB 0.342 30.049 29.700 0.011 0.000 1.052 217 E HN 0.229 nan 8.360 nan 0.000 0.487 218 V N 2.730 122.646 119.914 0.004 0.000 2.673 218 V HA 0.100 4.220 4.120 -0.000 0.000 0.303 218 V C -0.466 175.623 176.094 -0.010 0.000 1.046 218 V CA 0.165 62.458 62.300 -0.011 0.000 1.126 218 V CB 0.238 32.041 31.823 -0.033 0.000 0.934 218 V HN 0.569 nan 8.190 nan 0.000 0.487 219 N N 3.309 122.001 118.700 -0.013 0.000 2.815 219 N HA 0.426 5.166 4.740 -0.000 0.000 0.315 219 N C 0.624 176.125 175.510 -0.015 0.000 1.320 219 N CA -0.075 52.968 53.050 -0.011 0.000 0.846 219 N CB 0.640 39.123 38.487 -0.006 0.000 1.344 219 N HN 0.413 nan 8.380 nan 0.000 0.593 220 T N -0.385 114.161 114.554 -0.012 0.000 2.759 220 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 220 T C 1.112 175.807 174.700 -0.009 0.000 1.042 220 T CA 1.465 63.557 62.100 -0.012 0.000 1.140 220 T CB -0.338 68.524 68.868 -0.010 0.000 0.864 220 T HN 0.506 nan 8.240 nan 0.000 0.455 221 E N 0.819 121.016 120.200 -0.006 0.000 2.110 221 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 221 E C 1.998 178.596 176.600 -0.004 0.000 0.988 221 E CA 1.021 57.420 56.400 -0.002 0.000 0.804 221 E CB -0.124 29.576 29.700 0.000 0.000 0.745 221 E HN 0.493 nan 8.360 nan 0.000 0.458 222 D N 0.708 121.100 120.400 -0.012 0.000 2.084 222 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 222 D C 1.935 178.215 176.300 -0.033 0.000 0.990 222 D CA 0.836 54.822 54.000 -0.023 0.000 0.826 222 D CB -0.137 40.641 40.800 -0.036 0.000 0.971 222 D HN 0.081 nan 8.370 nan 0.000 0.453 223 L N 0.132 121.336 121.223 -0.032 0.000 2.141 223 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 223 L C 1.080 177.946 176.870 -0.006 0.000 1.094 223 L CA 0.743 55.566 54.840 -0.027 0.000 0.763 223 L CB -0.825 41.223 42.059 -0.020 0.000 0.908 223 L HN -0.072 nan 8.230 nan 0.000 0.437 224 A N -0.040 122.781 122.820 0.001 0.000 3.266 224 A HA 0.502 4.822 4.320 -0.000 0.000 0.310 224 A C -2.447 175.146 177.584 0.014 0.000 1.066 224 A CA -0.979 51.066 52.037 0.014 0.000 0.839 224 A CB -0.090 18.916 19.000 0.010 0.000 1.192 224 A HN -0.071 nan 8.150 nan 0.000 0.496 225 P HA 0.111 nan 4.420 nan 0.000 0.262 225 P C 1.115 178.420 177.300 0.009 0.000 1.182 225 P CA 2.137 65.245 63.100 0.014 0.000 0.761 225 P CB 0.638 32.350 31.700 0.020 0.000 0.795 226 G N 2.856 111.659 108.800 0.005 0.000 2.166 226 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 226 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 226 G C 0.879 175.781 174.900 0.003 0.000 0.986 226 G CA 0.493 45.594 45.100 0.002 0.000 0.683 226 G HN 1.052 nan 8.290 nan 0.000 0.527 227 G N -1.728 107.074 108.800 0.004 0.000 2.179 227 G HA2 0.177 4.137 3.960 -0.000 0.000 0.260 227 G HA3 0.177 4.137 3.960 -0.000 0.000 0.260 227 G C 0.646 175.549 174.900 0.006 0.000 0.977 227 G CA 1.236 46.338 45.100 0.004 0.000 0.641 227 G HN 2.329 nan 8.290 nan 0.000 0.533 228 A N 0.874 123.700 122.820 0.009 0.000 2.276 228 A HA 0.764 5.084 4.320 -0.000 0.000 0.300 228 A C -1.737 175.862 177.584 0.025 0.000 1.235 228 A CA -1.241 50.804 52.037 0.013 0.000 0.867 228 A CB 0.936 19.941 19.000 0.007 0.000 1.137 228 A HN 0.163 nan 8.150 nan 0.000 0.527 229 P HA 0.428 nan 4.420 nan 0.000 0.274 229 P C 0.614 177.945 177.300 0.052 0.000 1.237 229 P CA 0.983 64.102 63.100 0.031 0.000 0.793 229 P CB 0.775 32.489 31.700 0.023 0.000 0.977 230 G N 0.267 109.098 108.800 0.052 0.000 2.520 230 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.264 230 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.264 230 G C -0.210 174.734 174.900 0.074 0.000 1.140 230 G CA -0.630 44.508 45.100 0.063 0.000 1.012 230 G HN 0.673 nan 8.290 nan 0.000 0.511 231 R N 0.159 120.664 120.500 0.008 0.000 2.297 231 R HA 0.543 4.883 4.340 -0.000 0.000 0.308 231 R C 0.628 176.656 176.300 -0.454 0.000 1.029 231 R CA -1.024 55.010 56.100 -0.111 0.000 0.929 231 R CB 0.473 30.745 30.300 -0.047 0.000 1.046 231 R HN 0.395 nan 8.270 nan 0.000 0.461 232 L N 4.365 124.921 121.223 -1.112 0.000 2.562 232 L HA 0.116 4.456 4.340 -0.000 0.000 0.271 232 L C -0.960 175.556 176.870 -0.590 0.000 1.167 232 L CA 1.334 55.640 54.840 -0.890 0.000 0.917 232 L CB 0.557 41.948 42.059 -1.113 0.000 1.187 232 L HN 0.673 nan 8.230 nan 0.000 0.482 233 T N 4.110 118.426 114.554 -0.396 0.000 2.916 233 T HA 0.645 4.995 4.350 -0.000 0.000 0.292 233 T C -0.973 173.545 174.700 -0.303 0.000 1.055 233 T CA -0.430 61.454 62.100 -0.359 0.000 1.009 233 T CB 2.027 70.773 68.868 -0.202 0.000 1.118 233 T HN 0.563 nan 8.240 nan 0.000 0.497 234 V N 2.064 121.715 119.914 -0.438 0.000 2.482 234 V HA 0.764 4.884 4.120 -0.000 0.000 0.295 234 V C -1.706 174.258 176.094 -0.216 0.000 1.026 234 V CA -0.704 61.413 62.300 -0.305 0.000 0.856 234 V CB 0.298 31.800 31.823 -0.535 0.000 1.001 234 V HN 0.709 nan 8.190 nan 0.000 0.424 235 F N 2.942 122.795 119.950 -0.161 0.000 2.403 235 F HA 0.763 5.290 4.527 0.000 0.000 0.326 235 F C 0.964 176.727 175.800 -0.061 0.000 1.099 235 F CA -0.568 57.392 58.000 -0.067 0.000 1.036 235 F CB 1.708 40.697 39.000 -0.018 0.000 1.336 235 F HN 0.505 nan 8.300 nan 0.000 0.497 236 T N -0.192 114.499 114.554 0.228 0.000 2.888 236 T HA 0.213 4.563 4.350 -0.000 0.000 0.284 236 T C 0.805 175.594 174.700 0.148 0.000 1.017 236 T CA -0.381 61.816 62.100 0.162 0.000 1.022 236 T CB 1.498 70.477 68.868 0.185 0.000 1.013 236 T HN 0.652 nan 8.240 nan 0.000 0.465 237 E N 2.299 122.565 120.200 0.109 0.000 2.082 237 E HA -0.190 4.160 4.350 -0.000 0.000 0.215 237 E C 1.928 178.575 176.600 0.077 0.000 1.048 237 E CA 2.716 59.160 56.400 0.074 0.000 0.869 237 E CB -0.549 29.191 29.700 0.066 0.000 0.773 237 E HN 0.547 nan 8.360 nan 0.000 0.466 238 S N -0.105 115.649 115.700 0.089 0.000 2.423 238 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 238 S C 1.896 176.562 174.600 0.110 0.000 1.014 238 S CA 0.772 59.023 58.200 0.085 0.000 0.965 238 S CB -0.382 62.865 63.200 0.078 0.000 0.785 238 S HN 0.540 nan 8.310 nan 0.000 0.495 239 A N 1.903 124.813 122.820 0.149 0.000 1.841 239 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 239 A C 2.059 179.800 177.584 0.261 0.000 1.195 239 A CA 1.112 53.271 52.037 0.203 0.000 0.611 239 A CB -0.963 18.177 19.000 0.233 0.000 0.835 239 A HN 0.440 nan 8.150 nan 0.000 0.443 240 L N -0.707 120.666 121.223 0.251 0.000 2.089 240 L HA -0.280 4.059 4.340 -0.000 0.000 0.213 240 L C 2.831 179.756 176.870 0.091 0.000 1.079 240 L CA 1.598 56.501 54.840 0.105 0.000 0.758 240 L CB -0.356 41.646 42.059 -0.095 0.000 0.891 240 L HN 0.466 nan 8.230 nan 0.000 0.433 241 A N -0.676 122.193 122.820 0.081 0.000 1.873 241 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 241 A C 2.056 179.692 177.584 0.086 0.000 1.186 241 A CA 1.569 53.646 52.037 0.065 0.000 0.616 241 A CB -0.507 18.523 19.000 0.049 0.000 0.823 241 A HN 0.517 nan 8.150 nan 0.000 0.442 242 E N -0.302 119.959 120.200 0.101 0.000 2.058 242 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 242 E C 1.972 178.634 176.600 0.103 0.000 0.997 242 E CA 1.404 57.860 56.400 0.093 0.000 0.801 242 E CB -0.334 29.423 29.700 0.095 0.000 0.746 242 E HN 0.345 nan 8.360 nan 0.000 0.450 243 V N 1.528 121.535 119.914 0.155 0.000 2.439 243 V HA -0.351 3.769 4.120 -0.000 0.000 0.253 243 V C 2.351 178.505 176.094 0.100 0.000 1.074 243 V CA 1.819 64.215 62.300 0.161 0.000 1.076 243 V CB -0.842 31.168 31.823 0.310 0.000 0.664 243 V HN 0.346 nan 8.190 nan 0.000 0.461 244 A N -0.101 122.787 122.820 0.114 0.000 1.903 244 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 244 A C 1.988 179.597 177.584 0.041 0.000 1.191 244 A CA 2.101 54.188 52.037 0.084 0.000 0.638 244 A CB -0.447 18.602 19.000 0.083 0.000 0.823 244 A HN 0.689 nan 8.150 nan 0.000 0.451 245 E N -0.458 119.765 120.200 0.039 0.000 2.445 245 E HA 0.042 4.392 4.350 -0.000 0.000 0.189 245 E C 0.391 177.001 176.600 0.015 0.000 1.069 245 E CA -0.438 55.976 56.400 0.024 0.000 0.871 245 E CB 0.173 29.888 29.700 0.025 0.000 0.991 245 E HN 0.361 nan 8.360 nan 0.000 0.481 246 R N 0.000 120.507 120.500 0.012 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.102 56.100 0.003 0.000 0.921 246 R CB 0.000 30.302 30.300 0.003 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535