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 1nbq_1_A DATA FIRST_RESID 25 DATA SEQUENCE AMGSVTVHSS EPEVRIPENN PVKLScAYSG FSSPRVEWKF DQGDTTRLVC DATA SEQUENCE YNNKITASYE DRVTFLPTGI TFKSVTREDT GTYTcMVSEE GGNSYGEVKV DATA SEQUENCE KLIVLVPPSK PTVNIPSSAT IGNRAVLTcS EQDGSPPSEY TWFKDGIVMP DATA SEQUENCE TNPKSTRAFS NSSYVLNPTT GELVFDPLSA SDTGEYScEA RNGYGTPMTS DATA SEQUENCE NAVRMEAVE 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.581 177.584 -0.006 0.000 1.274 25 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 25 A CB 0.000 19.002 19.000 0.003 0.000 0.831 26 M N 1.496 121.089 119.600 -0.012 0.000 2.217 26 M HA 0.600 5.080 4.480 -0.000 0.000 0.354 26 M C 0.542 176.812 176.300 -0.049 0.000 1.225 26 M CA -0.454 54.831 55.300 -0.025 0.000 1.137 26 M CB 0.548 33.136 32.600 -0.021 0.000 1.576 26 M HN 0.747 nan 8.290 nan 0.000 0.461 27 G N 2.086 110.835 108.800 -0.086 0.000 2.489 27 G HA2 0.526 4.486 3.960 -0.000 0.000 0.327 27 G HA3 0.526 4.486 3.960 -0.000 0.000 0.327 27 G C -1.325 173.489 174.900 -0.142 0.000 1.189 27 G CA -0.713 44.320 45.100 -0.110 0.000 0.962 27 G HN 0.767 nan 8.290 nan 0.000 0.486 28 S N -0.378 115.243 115.700 -0.132 0.000 2.439 28 S HA 0.471 4.941 4.470 -0.000 0.000 0.282 28 S C 0.250 174.731 174.600 -0.199 0.000 1.170 28 S CA -0.533 57.586 58.200 -0.135 0.000 1.054 28 S CB -0.258 62.887 63.200 -0.092 0.000 0.956 28 S HN 1.189 nan 8.310 nan 0.000 0.490 29 V N 2.594 122.353 119.914 -0.257 0.000 3.103 29 V HA 0.945 5.065 4.120 -0.000 0.000 0.318 29 V C -0.008 175.981 176.094 -0.174 0.000 1.114 29 V CA -0.675 61.408 62.300 -0.362 0.000 1.020 29 V CB 1.545 32.845 31.823 -0.872 0.000 1.085 29 V HN 0.744 nan 8.190 nan 0.000 0.446 30 T N 0.650 115.156 114.554 -0.080 0.000 2.912 30 T HA 0.732 5.082 4.350 -0.000 0.000 0.299 30 T C -1.658 173.170 174.700 0.213 0.000 1.052 30 T CA -0.323 61.809 62.100 0.053 0.000 0.996 30 T CB 1.619 70.505 68.868 0.031 0.000 1.070 30 T HN 1.101 nan 8.240 nan 0.000 0.465 31 V N 7.012 127.037 119.914 0.186 0.000 2.577 31 V HA 0.541 4.661 4.120 -0.000 0.000 0.294 31 V C -0.753 175.435 176.094 0.157 0.000 1.052 31 V CA -0.801 61.609 62.300 0.183 0.000 0.891 31 V CB 1.409 33.278 31.823 0.077 0.000 1.017 31 V HN 1.072 nan 8.190 nan 0.000 0.436 32 H N 2.057 121.146 119.070 0.031 0.000 2.977 32 H HA 0.798 5.354 4.556 -0.000 0.000 0.350 32 H C -1.593 173.750 175.328 0.025 0.000 1.238 32 H CA -0.788 55.269 56.048 0.015 0.000 1.124 32 H CB 2.291 32.064 29.762 0.019 0.000 1.866 32 H HN 0.520 nan 8.280 nan 0.000 0.550 33 S N 0.341 115.946 115.700 -0.159 0.000 2.594 33 S HA 0.305 4.775 4.470 -0.000 0.000 0.296 33 S C 0.569 175.115 174.600 -0.090 0.000 1.124 33 S CA -0.037 58.044 58.200 -0.198 0.000 1.011 33 S CB 1.171 64.353 63.200 -0.030 0.000 1.016 33 S HN 0.656 nan 8.310 nan 0.000 0.485 34 S N 3.123 118.750 115.700 -0.123 0.000 2.387 34 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 34 S C 0.783 175.393 174.600 0.016 0.000 1.035 34 S CA 1.266 59.467 58.200 0.001 0.000 1.014 34 S CB -0.302 62.895 63.200 -0.005 0.000 0.836 34 S HN 0.746 nan 8.310 nan 0.000 0.466 35 E N 1.892 122.091 120.200 -0.001 0.000 2.751 35 E HA 0.252 4.602 4.350 -0.000 0.000 0.219 35 E C -1.709 174.899 176.600 0.014 0.000 1.060 35 E CA -2.835 53.566 56.400 0.001 0.000 0.893 35 E CB 0.608 30.296 29.700 -0.021 0.000 1.300 35 E HN 0.109 nan 8.360 nan 0.000 0.433 36 P HA -0.178 nan 4.420 nan 0.000 0.219 36 P C -0.547 176.770 177.300 0.029 0.000 1.144 36 P CA 1.078 64.200 63.100 0.035 0.000 0.806 36 P CB 0.439 32.161 31.700 0.037 0.000 0.771 37 E N -0.556 119.652 120.200 0.012 0.000 2.874 37 E HA 0.253 4.603 4.350 -0.000 0.000 0.320 37 E C -0.822 175.764 176.600 -0.023 0.000 1.141 37 E CA -0.512 55.889 56.400 0.002 0.000 0.774 37 E CB 1.672 31.373 29.700 0.002 0.000 1.542 37 E HN -0.180 nan 8.360 nan 0.000 0.380 38 V N 1.827 121.715 119.914 -0.043 0.000 3.051 38 V HA 0.303 4.422 4.120 -0.000 0.000 0.306 38 V C 0.464 176.504 176.094 -0.089 0.000 1.083 38 V CA 0.183 62.433 62.300 -0.083 0.000 1.104 38 V CB 0.893 32.630 31.823 -0.142 0.000 1.027 38 V HN 0.515 nan 8.190 nan 0.000 0.483 39 R N 2.938 123.375 120.500 -0.105 0.000 2.508 39 R HA 0.688 5.028 4.340 -0.000 0.000 0.283 39 R C -1.506 174.709 176.300 -0.141 0.000 1.120 39 R CA -0.487 55.542 56.100 -0.118 0.000 0.958 39 R CB 2.006 32.242 30.300 -0.106 0.000 1.215 39 R HN 0.703 nan 8.270 nan 0.000 0.427 40 I N 3.675 124.147 120.570 -0.164 0.000 2.785 40 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 40 I C -2.877 173.136 176.117 -0.173 0.000 1.446 40 I CA -2.265 58.938 61.300 -0.163 0.000 1.028 40 I CB 3.415 41.330 38.000 -0.141 0.000 1.349 40 I HN 0.354 nan 8.210 nan 0.000 0.438 41 P HA 0.200 nan 4.420 nan 0.000 0.276 41 P C -1.282 176.000 177.300 -0.031 0.000 1.252 41 P CA -0.270 62.752 63.100 -0.130 0.000 0.802 41 P CB 0.516 32.157 31.700 -0.099 0.000 1.035 42 E N 1.564 121.777 120.200 0.021 0.000 2.653 42 E HA -0.191 4.159 4.350 -0.000 0.000 0.264 42 E C 0.514 177.133 176.600 0.032 0.000 0.949 42 E CA 0.854 57.275 56.400 0.034 0.000 0.953 42 E CB -0.339 29.395 29.700 0.057 0.000 0.925 42 E HN 0.393 nan 8.360 nan 0.000 0.475 43 N N 1.449 120.167 118.700 0.030 0.000 2.924 43 N HA -0.221 4.519 4.740 -0.000 0.000 0.210 43 N C -0.816 174.710 175.510 0.027 0.000 0.902 43 N CA 1.133 54.202 53.050 0.031 0.000 1.061 43 N CB -0.948 37.557 38.487 0.029 0.000 0.985 43 N HN 0.554 nan 8.380 nan 0.000 0.600 44 N N 2.141 120.849 118.700 0.013 0.000 2.525 44 N HA 0.292 5.032 4.740 -0.000 0.000 0.271 44 N C -2.462 173.052 175.510 0.006 0.000 1.194 44 N CA -0.525 52.528 53.050 0.005 0.000 0.964 44 N CB 0.686 39.165 38.487 -0.013 0.000 1.126 44 N HN 0.136 nan 8.380 nan 0.000 0.452 45 P HA 0.256 nan 4.420 nan 0.000 0.276 45 P C -0.645 176.637 177.300 -0.030 0.000 1.252 45 P CA -0.332 62.789 63.100 0.035 0.000 0.802 45 P CB 0.983 32.706 31.700 0.040 0.000 1.035 46 V N 0.377 120.256 119.914 -0.059 0.000 3.000 46 V HA 0.366 4.486 4.120 -0.000 0.000 0.300 46 V C -1.264 174.710 176.094 -0.201 0.000 1.251 46 V CA -0.793 61.404 62.300 -0.172 0.000 0.972 46 V CB 2.116 33.770 31.823 -0.281 0.000 1.065 46 V HN 0.447 nan 8.190 nan 0.000 0.431 47 K N 5.414 125.712 120.400 -0.169 0.000 2.123 47 K HA 0.709 5.029 4.320 -0.000 0.000 0.259 47 K C -1.622 174.844 176.600 -0.223 0.000 0.960 47 K CA -0.758 55.436 56.287 -0.155 0.000 0.872 47 K CB 1.621 34.066 32.500 -0.092 0.000 1.079 47 K HN 0.701 nan 8.250 nan 0.000 0.440 48 L N 3.764 124.834 121.223 -0.255 0.000 2.319 48 L HA 0.282 4.622 4.340 -0.000 0.000 0.281 48 L C -0.262 176.584 176.870 -0.040 0.000 1.005 48 L CA -0.803 53.896 54.840 -0.235 0.000 0.828 48 L CB 1.828 43.582 42.059 -0.510 0.000 1.227 48 L HN 0.786 nan 8.230 nan 0.000 0.415 49 S N 1.112 116.842 115.700 0.050 0.000 2.610 49 S HA 0.517 4.986 4.470 -0.000 0.000 0.273 49 S C -0.292 174.419 174.600 0.185 0.000 1.274 49 S CA -0.740 57.509 58.200 0.083 0.000 1.023 49 S CB 1.995 65.190 63.200 -0.009 0.000 0.962 49 S HN 0.721 nan 8.310 nan 0.000 0.523 50 c N 2.112 120.776 118.600 0.108 0.000 3.226 50 c HA 0.651 5.221 4.570 -0.000 0.000 0.365 50 c C -0.308 173.768 174.090 -0.022 0.000 1.027 50 c CA -0.251 56.076 56.329 -0.003 0.000 1.319 50 c CB -0.878 41.612 42.510 -0.034 0.000 1.718 50 c HN 1.171 nan 8.230 nan 0.000 0.554 51 A N 5.526 128.302 122.820 -0.073 0.000 2.260 51 A HA 0.801 5.121 4.320 -0.000 0.000 0.314 51 A C -0.820 176.907 177.584 0.238 0.000 1.257 51 A CA -0.398 51.691 52.037 0.087 0.000 0.871 51 A CB 0.430 19.420 19.000 -0.017 0.000 1.166 51 A HN 1.407 nan 8.150 nan 0.000 0.522 52 Y N 0.517 120.845 120.300 0.048 0.000 2.536 52 Y HA 0.845 5.395 4.550 -0.000 0.000 0.347 52 Y C -0.183 175.835 175.900 0.197 0.000 1.000 52 Y CA -0.872 57.312 58.100 0.139 0.000 1.051 52 Y CB 1.864 40.365 38.460 0.069 0.000 1.259 52 Y HN 0.679 nan 8.280 nan 0.000 0.468 53 S N 1.048 116.761 115.700 0.021 0.000 2.543 53 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 53 S C -0.055 174.477 174.600 -0.114 0.000 1.152 53 S CA 0.084 58.208 58.200 -0.126 0.000 0.910 53 S CB 1.092 64.241 63.200 -0.084 0.000 1.105 53 S HN 1.998 nan 8.310 nan 0.000 0.465 54 G N 2.246 110.947 108.800 -0.165 0.000 2.227 54 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.168 54 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.168 54 G C -0.376 174.329 174.900 -0.325 0.000 1.006 54 G CA -0.408 44.522 45.100 -0.283 0.000 0.684 54 G HN 0.664 nan 8.290 nan 0.000 0.489 55 F N 2.047 121.931 119.950 -0.110 0.000 2.415 55 F HA 0.514 5.040 4.527 -0.000 0.000 0.348 55 F C 1.606 177.387 175.800 -0.032 0.000 1.119 55 F CA -0.010 57.967 58.000 -0.037 0.000 1.069 55 F CB 2.095 41.117 39.000 0.036 0.000 1.124 55 F HN 0.075 nan 8.300 nan 0.000 0.472 56 S N -0.108 115.710 115.700 0.195 0.000 2.421 56 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 56 S C 0.588 175.264 174.600 0.126 0.000 1.035 56 S CA 0.115 58.385 58.200 0.117 0.000 0.953 56 S CB 0.083 63.328 63.200 0.075 0.000 0.810 56 S HN 0.392 nan 8.310 nan 0.000 0.497 57 S N 3.245 119.038 115.700 0.154 0.000 2.204 57 S HA 0.433 4.903 4.470 -0.000 0.000 0.147 57 S C -2.907 171.774 174.600 0.134 0.000 1.711 57 S CA -0.999 57.273 58.200 0.121 0.000 1.274 57 S CB 1.604 64.857 63.200 0.088 0.000 1.257 57 S HN 0.405 nan 8.310 nan 0.000 0.404 58 P HA 0.352 nan 4.420 nan 0.000 0.284 58 P C -0.810 176.470 177.300 -0.033 0.000 1.258 58 P CA -0.708 62.414 63.100 0.037 0.000 0.824 58 P CB 0.951 32.684 31.700 0.055 0.000 1.038 59 R N 2.171 122.604 120.500 -0.113 0.000 2.287 59 R HA 0.391 4.730 4.340 -0.000 0.000 0.316 59 R C -0.867 175.318 176.300 -0.191 0.000 1.050 59 R CA -0.619 55.409 56.100 -0.121 0.000 0.983 59 R CB 0.493 30.735 30.300 -0.097 0.000 1.140 59 R HN 0.293 nan 8.270 nan 0.000 0.528 60 V N 3.526 123.329 119.914 -0.185 0.000 2.509 60 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 60 V C 0.089 176.118 176.094 -0.108 0.000 1.047 60 V CA -0.372 61.803 62.300 -0.207 0.000 0.952 60 V CB 1.523 33.273 31.823 -0.121 0.000 0.988 60 V HN 0.711 nan 8.190 nan 0.000 0.469 61 E N 2.650 122.773 120.200 -0.128 0.000 2.290 61 E HA 0.377 4.727 4.350 -0.000 0.000 0.274 61 E C -1.818 174.795 176.600 0.020 0.000 0.889 61 E CA -0.542 55.851 56.400 -0.012 0.000 0.760 61 E CB 2.199 31.870 29.700 -0.049 0.000 1.206 61 E HN 0.645 nan 8.360 nan 0.000 0.419 62 W N 2.680 124.001 121.300 0.035 0.000 2.551 62 W HA 0.377 5.037 4.660 -0.000 0.000 0.330 62 W C -0.017 176.532 176.519 0.050 0.000 1.063 62 W CA -0.437 56.942 57.345 0.058 0.000 1.222 62 W CB 1.389 30.909 29.460 0.099 0.000 1.349 62 W HN 0.337 nan 8.180 nan 0.000 0.536 63 K N 2.008 122.586 120.400 0.297 0.000 2.426 63 K HA 0.729 5.049 4.320 -0.000 0.000 0.251 63 K C -1.703 174.966 176.600 0.115 0.000 0.941 63 K CA -0.792 55.602 56.287 0.178 0.000 0.808 63 K CB 2.120 34.686 32.500 0.110 0.000 1.265 63 K HN 0.343 nan 8.250 nan 0.000 0.432 64 F N 1.652 121.543 119.950 -0.098 0.000 2.425 64 F HA 0.488 5.015 4.527 -0.000 0.000 0.331 64 F C -0.889 174.817 175.800 -0.156 0.000 1.085 64 F CA -0.353 57.480 58.000 -0.279 0.000 1.028 64 F CB 1.621 40.461 39.000 -0.267 0.000 1.177 64 F HN 0.679 nan 8.300 nan 0.000 0.487 65 D N 4.069 123.663 120.400 -1.344 0.000 2.970 65 D HA 0.188 4.828 4.640 -0.000 0.000 0.230 65 D C -1.902 173.893 176.300 -0.842 0.000 1.276 65 D CA -0.211 53.305 54.000 -0.808 0.000 0.910 65 D CB 2.064 42.631 40.800 -0.388 0.000 1.590 65 D HN 0.717 nan 8.370 nan 0.000 0.551 66 Q N 2.828 122.364 119.800 -0.441 0.000 2.364 66 Q HA 0.447 4.787 4.340 -0.000 0.000 0.251 66 Q C 0.262 176.226 176.000 -0.061 0.000 0.927 66 Q CA -0.082 55.603 55.803 -0.196 0.000 0.924 66 Q CB 1.346 30.041 28.738 -0.071 0.000 1.419 66 Q HN 0.636 nan 8.270 nan 0.000 0.427 67 G N 4.709 113.485 108.800 -0.039 0.000 2.646 67 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.324 67 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.324 67 G C 0.096 174.988 174.900 -0.012 0.000 1.195 67 G CA 0.998 46.093 45.100 -0.009 0.000 0.976 67 G HN 0.709 nan 8.290 nan 0.000 0.546 68 D N 0.938 121.342 120.400 0.007 0.000 2.433 68 D HA 0.300 4.940 4.640 -0.000 0.000 0.211 68 D C 0.890 177.202 176.300 0.020 0.000 1.114 68 D CA 0.856 54.861 54.000 0.009 0.000 0.837 68 D CB 0.421 41.230 40.800 0.016 0.000 0.984 68 D HN 0.430 nan 8.370 nan 0.000 0.505 69 T N 0.468 115.043 114.554 0.035 0.000 2.889 69 T HA 0.549 4.899 4.350 -0.000 0.000 0.291 69 T C 0.066 174.797 174.700 0.053 0.000 0.995 69 T CA -0.094 62.050 62.100 0.074 0.000 1.092 69 T CB 1.481 70.431 68.868 0.137 0.000 0.954 69 T HN -0.172 nan 8.240 nan 0.000 0.506 70 T N 4.190 118.794 114.554 0.084 0.000 3.355 70 T HA 0.438 4.788 4.350 -0.000 0.000 0.324 70 T C -0.804 173.976 174.700 0.134 0.000 0.932 70 T CA -1.078 61.063 62.100 0.069 0.000 1.032 70 T CB 0.800 69.683 68.868 0.025 0.000 1.027 70 T HN 0.641 nan 8.240 nan 0.000 0.456 71 R N 3.405 124.040 120.500 0.225 0.000 2.673 71 R HA 0.524 4.864 4.340 -0.000 0.000 0.281 71 R C -1.289 175.145 176.300 0.223 0.000 0.991 71 R CA -1.029 55.194 56.100 0.205 0.000 0.896 71 R CB 0.791 31.211 30.300 0.200 0.000 1.201 71 R HN 0.553 nan 8.270 nan 0.000 0.457 72 L N 3.107 124.437 121.223 0.178 0.000 2.513 72 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 72 L C 1.324 178.286 176.870 0.153 0.000 1.187 72 L CA -0.232 54.715 54.840 0.178 0.000 0.895 72 L CB 0.974 43.145 42.059 0.186 0.000 1.147 72 L HN 0.480 nan 8.230 nan 0.000 0.483 73 V N 2.200 122.145 119.914 0.051 0.000 2.992 73 V HA -0.044 4.075 4.120 -0.000 0.000 0.250 73 V C 0.520 176.578 176.094 -0.060 0.000 1.090 73 V CA 0.543 62.677 62.300 -0.276 0.000 1.101 73 V CB 0.736 32.314 31.823 -0.409 0.000 0.743 73 V HN 0.881 nan 8.190 nan 0.000 0.468 74 C N -0.040 119.339 119.300 0.131 0.000 2.608 74 C HA 0.678 5.138 4.460 -0.000 0.000 0.325 74 C C -1.390 173.714 174.990 0.189 0.000 1.147 74 C CA -1.071 58.033 59.018 0.144 0.000 1.359 74 C CB 0.894 28.806 27.740 0.286 0.000 1.912 74 C HN 0.517 nan 8.230 nan 0.000 0.466 75 Y N 5.732 126.016 120.300 -0.027 0.000 2.396 75 Y HA 0.411 4.961 4.550 -0.000 0.000 0.332 75 Y C 0.397 176.250 175.900 -0.077 0.000 1.034 75 Y CA -0.123 57.962 58.100 -0.026 0.000 1.057 75 Y CB 0.953 39.412 38.460 -0.001 0.000 1.220 75 Y HN 0.922 nan 8.280 nan 0.000 0.440 76 N N 6.271 124.753 118.700 -0.363 0.000 2.727 76 N HA -0.287 4.453 4.740 -0.000 0.000 0.251 76 N C -0.593 174.790 175.510 -0.210 0.000 1.040 76 N CA 0.882 53.773 53.050 -0.266 0.000 0.712 76 N CB -0.568 37.828 38.487 -0.152 0.000 0.912 76 N HN 0.934 nan 8.380 nan 0.000 0.545 77 N N -1.518 117.005 118.700 -0.296 0.000 2.690 77 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 77 N C -0.324 174.698 175.510 -0.812 0.000 1.125 77 N CA 1.488 54.211 53.050 -0.546 0.000 0.794 77 N CB -0.485 37.841 38.487 -0.268 0.000 1.152 77 N HN 0.641 nan 8.380 nan 0.000 0.571 78 K N 0.415 120.535 120.400 -0.468 0.000 2.371 78 K HA 0.439 4.759 4.320 -0.000 0.000 0.251 78 K C -0.015 176.468 176.600 -0.194 0.000 0.934 78 K CA -0.745 55.350 56.287 -0.320 0.000 0.798 78 K CB 1.614 34.042 32.500 -0.120 0.000 1.204 78 K HN -0.131 nan 8.250 nan 0.000 0.427 79 I N 3.229 123.724 120.570 -0.125 0.000 2.529 79 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 79 I C 1.307 177.443 176.117 0.031 0.000 1.082 79 I CA -0.040 61.244 61.300 -0.027 0.000 1.406 79 I CB 0.529 38.527 38.000 -0.004 0.000 1.405 79 I HN 0.741 nan 8.210 nan 0.000 0.548 80 T N 2.485 117.092 114.554 0.087 0.000 2.701 80 T HA 0.274 4.624 4.350 -0.000 0.000 0.303 80 T C 1.471 176.228 174.700 0.095 0.000 1.030 80 T CA 0.007 62.167 62.100 0.100 0.000 1.010 80 T CB 0.719 69.672 68.868 0.141 0.000 1.007 80 T HN 0.658 nan 8.240 nan 0.000 0.532 81 A N 1.507 124.348 122.820 0.035 0.000 1.869 81 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 81 A C 2.536 180.092 177.584 -0.047 0.000 1.203 81 A CA 2.567 54.597 52.037 -0.011 0.000 0.638 81 A CB -1.734 17.245 19.000 -0.034 0.000 0.831 81 A HN 1.050 nan 8.150 nan 0.000 0.450 82 S N -1.697 113.952 115.700 -0.085 0.000 2.537 82 S HA -0.086 4.384 4.470 -0.000 0.000 0.240 82 S C 1.156 175.450 174.600 -0.511 0.000 0.981 82 S CA 1.523 59.547 58.200 -0.293 0.000 0.948 82 S CB -0.482 62.481 63.200 -0.395 0.000 0.759 82 S HN 0.711 nan 8.310 nan 0.000 0.531 83 Y N 0.682 120.917 120.300 -0.108 0.000 2.512 83 Y HA 0.262 4.812 4.550 -0.000 0.000 0.268 83 Y C 1.911 177.705 175.900 -0.178 0.000 1.102 83 Y CA -0.743 57.252 58.100 -0.173 0.000 1.261 83 Y CB -0.326 38.006 38.460 -0.214 0.000 1.250 83 Y HN 0.149 nan 8.280 nan 0.000 0.506 84 E N 1.319 121.525 120.200 0.010 0.000 2.236 84 E HA -0.318 4.032 4.350 -0.000 0.000 0.205 84 E C 1.085 177.654 176.600 -0.051 0.000 1.028 84 E CA 1.986 58.372 56.400 -0.023 0.000 0.827 84 E CB -0.481 29.209 29.700 -0.018 0.000 0.735 84 E HN 0.729 nan 8.360 nan 0.000 0.470 85 D N 0.785 121.144 120.400 -0.069 0.000 2.078 85 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 85 D C 2.052 178.303 176.300 -0.081 0.000 0.990 85 D CA 1.776 55.734 54.000 -0.070 0.000 0.827 85 D CB -0.311 40.442 40.800 -0.077 0.000 0.975 85 D HN 0.316 nan 8.370 nan 0.000 0.451 86 R N 0.557 120.984 120.500 -0.120 0.000 2.087 86 R HA 0.202 4.542 4.340 -0.000 0.000 0.216 86 R C 0.305 176.458 176.300 -0.246 0.000 1.114 86 R CA 0.113 56.122 56.100 -0.151 0.000 1.002 86 R CB -0.524 29.686 30.300 -0.151 0.000 0.903 86 R HN 0.059 nan 8.270 nan 0.000 0.445 87 V N 3.811 123.500 119.914 -0.375 0.000 2.415 87 V HA 0.141 4.260 4.120 -0.000 0.000 0.267 87 V C 0.211 176.189 176.094 -0.193 0.000 1.042 87 V CA -0.263 61.741 62.300 -0.495 0.000 1.000 87 V CB 0.540 31.970 31.823 -0.656 0.000 1.015 87 V HN 0.509 nan 8.190 nan 0.000 0.478 88 T N 2.545 117.030 114.554 -0.114 0.000 2.927 88 T HA 0.709 5.059 4.350 -0.000 0.000 0.281 88 T C -0.752 173.987 174.700 0.065 0.000 0.998 88 T CA -0.560 61.537 62.100 -0.006 0.000 1.019 88 T CB 1.785 70.653 68.868 -0.002 0.000 1.061 88 T HN 0.361 nan 8.240 nan 0.000 0.518 89 F N 0.668 120.586 119.950 -0.053 0.000 2.532 89 F HA 0.770 5.297 4.527 -0.000 0.000 0.321 89 F C -1.593 174.205 175.800 -0.004 0.000 1.089 89 F CA -1.356 56.624 58.000 -0.033 0.000 0.926 89 F CB 1.198 40.190 39.000 -0.014 0.000 1.168 89 F HN 0.550 nan 8.300 nan 0.000 0.459 90 L N 6.283 126.846 121.223 -1.099 0.000 2.415 90 L HA 0.408 4.747 4.340 -0.000 0.000 0.256 90 L C -2.009 174.318 176.870 -0.906 0.000 1.010 90 L CA -1.959 52.396 54.840 -0.809 0.000 0.826 90 L CB 2.665 44.519 42.059 -0.340 0.000 1.405 90 L HN 0.378 nan 8.230 nan 0.000 0.410 91 P HA -0.140 nan 4.420 nan 0.000 0.219 91 P C 1.235 178.453 177.300 -0.136 0.000 1.146 91 P CA 1.134 64.114 63.100 -0.199 0.000 0.808 91 P CB 0.206 31.919 31.700 0.022 0.000 0.779 92 T N -4.125 110.353 114.554 -0.127 0.000 3.060 92 T HA 0.456 4.806 4.350 -0.000 0.000 0.249 92 T C 0.712 175.396 174.700 -0.027 0.000 1.079 92 T CA 0.498 62.573 62.100 -0.042 0.000 1.013 92 T CB -0.178 68.677 68.868 -0.022 0.000 0.975 92 T HN 0.183 nan 8.240 nan 0.000 0.518 93 G N 1.156 109.906 108.800 -0.084 0.000 2.337 93 G HA2 0.343 4.303 3.960 -0.000 0.000 0.298 93 G HA3 0.343 4.303 3.960 -0.000 0.000 0.298 93 G C -1.576 173.221 174.900 -0.172 0.000 1.335 93 G CA -0.558 44.558 45.100 0.026 0.000 0.875 93 G HN 0.779 nan 8.290 nan 0.000 0.579 94 I N -0.508 119.892 120.570 -0.284 0.000 2.330 94 I HA 0.663 4.833 4.170 -0.000 0.000 0.289 94 I C 0.204 176.274 176.117 -0.079 0.000 1.001 94 I CA -0.725 60.417 61.300 -0.263 0.000 1.193 94 I CB 1.478 39.169 38.000 -0.514 0.000 1.345 94 I HN 0.536 nan 8.210 nan 0.000 0.461 95 T N 2.584 117.138 114.554 0.001 0.000 2.837 95 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 95 T C -0.220 174.623 174.700 0.239 0.000 0.984 95 T CA -0.359 61.795 62.100 0.089 0.000 1.049 95 T CB 1.527 70.403 68.868 0.013 0.000 0.947 95 T HN 0.373 nan 8.240 nan 0.000 0.472 96 F N 0.714 120.595 119.950 -0.114 0.000 2.456 96 F HA 0.627 5.153 4.527 -0.000 0.000 0.364 96 F C 1.685 177.454 175.800 -0.052 0.000 1.092 96 F CA -1.598 56.355 58.000 -0.078 0.000 1.125 96 F CB 1.070 40.017 39.000 -0.089 0.000 1.543 96 F HN 0.575 nan 8.300 nan 0.000 0.504 97 K N -1.052 119.457 120.400 0.182 0.000 2.585 97 K HA 0.245 4.565 4.320 -0.000 0.000 0.210 97 K C -0.519 176.137 176.600 0.092 0.000 1.504 97 K CA 0.246 56.581 56.287 0.081 0.000 1.029 97 K CB 1.381 33.892 32.500 0.018 0.000 1.332 97 K HN 0.388 nan 8.250 nan 0.000 0.569 98 S N 0.398 116.188 115.700 0.149 0.000 2.565 98 S HA 0.480 4.950 4.470 -0.000 0.000 0.274 98 S C -1.605 173.109 174.600 0.190 0.000 1.144 98 S CA -0.639 57.630 58.200 0.116 0.000 0.849 98 S CB 1.509 64.746 63.200 0.061 0.000 1.103 98 S HN 0.056 nan 8.310 nan 0.000 0.455 99 V N 0.488 120.472 119.914 0.117 0.000 3.145 99 V HA 1.048 5.167 4.120 -0.000 0.000 0.311 99 V C -0.387 175.748 176.094 0.069 0.000 1.238 99 V CA 0.015 62.385 62.300 0.117 0.000 1.066 99 V CB 1.242 33.073 31.823 0.013 0.000 1.144 99 V HN 1.356 nan 8.190 nan 0.000 0.465 100 T N -1.920 112.673 114.554 0.064 0.000 2.792 100 T HA 0.448 4.798 4.350 -0.000 0.000 0.303 100 T C 0.420 175.155 174.700 0.057 0.000 1.310 100 T CA -0.288 61.842 62.100 0.051 0.000 1.007 100 T CB 1.675 70.567 68.868 0.041 0.000 1.335 100 T HN 1.177 nan 8.240 nan 0.000 0.504 101 R N 0.364 120.899 120.500 0.058 0.000 2.346 101 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 101 R C 0.594 176.947 176.300 0.089 0.000 1.015 101 R CA 0.531 56.673 56.100 0.070 0.000 1.058 101 R CB -0.222 30.118 30.300 0.066 0.000 0.921 101 R HN 0.579 nan 8.270 nan 0.000 0.475 102 E N 1.654 121.902 120.200 0.080 0.000 2.086 102 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 102 E C 0.855 177.528 176.600 0.121 0.000 0.975 102 E CA 0.781 57.231 56.400 0.083 0.000 0.813 102 E CB -0.074 29.645 29.700 0.030 0.000 0.768 102 E HN 0.415 nan 8.360 nan 0.000 0.457 103 D N 1.166 121.633 120.400 0.111 0.000 2.392 103 D HA -0.052 4.588 4.640 -0.000 0.000 0.228 103 D C 0.076 176.612 176.300 0.393 0.000 1.003 103 D CA 0.544 54.654 54.000 0.183 0.000 0.917 103 D CB -0.381 40.523 40.800 0.172 0.000 0.890 103 D HN -0.021 nan 8.370 nan 0.000 0.532 104 T N 1.094 115.827 114.554 0.298 0.000 2.750 104 T HA 0.476 4.826 4.350 -0.000 0.000 0.286 104 T C 0.627 175.566 174.700 0.398 0.000 0.911 104 T CA 0.012 62.278 62.100 0.277 0.000 1.130 104 T CB 0.808 69.767 68.868 0.151 0.000 0.873 104 T HN 0.197 nan 8.240 nan 0.000 0.536 105 G N 2.194 111.282 108.800 0.479 0.000 2.430 105 G HA2 0.495 4.455 3.960 -0.000 0.000 0.300 105 G HA3 0.495 4.455 3.960 -0.000 0.000 0.300 105 G C -1.043 173.999 174.900 0.236 0.000 1.330 105 G CA -0.911 44.321 45.100 0.220 0.000 0.813 105 G HN 0.413 nan 8.290 nan 0.000 0.487 106 T N 0.878 115.372 114.554 -0.101 0.000 2.743 106 T HA 0.512 4.862 4.350 -0.000 0.000 0.293 106 T C -1.101 173.537 174.700 -0.104 0.000 0.945 106 T CA 0.143 62.252 62.100 0.014 0.000 1.030 106 T CB 0.657 69.491 68.868 -0.055 0.000 0.912 106 T HN 0.287 nan 8.240 nan 0.000 0.483 107 Y N 1.629 121.992 120.300 0.105 0.000 2.320 107 Y HA 0.412 4.962 4.550 -0.000 0.000 0.334 107 Y C 0.982 177.031 175.900 0.249 0.000 1.055 107 Y CA -0.855 57.405 58.100 0.266 0.000 1.143 107 Y CB 1.340 40.014 38.460 0.356 0.000 1.193 107 Y HN 0.519 nan 8.280 nan 0.000 0.477 108 T N 3.339 118.041 114.554 0.248 0.000 2.842 108 T HA 0.206 4.556 4.350 -0.000 0.000 0.308 108 T C -0.423 174.192 174.700 -0.142 0.000 1.041 108 T CA -0.503 61.626 62.100 0.048 0.000 0.964 108 T CB 0.160 69.028 68.868 -0.001 0.000 0.972 108 T HN 0.782 nan 8.240 nan 0.000 0.460 109 c N 5.083 123.346 118.600 -0.562 0.000 2.604 109 c HA 0.694 5.264 4.570 -0.000 0.000 0.396 109 c C -0.036 173.697 174.090 -0.595 0.000 1.282 109 c CA -0.375 55.270 56.329 -1.141 0.000 2.292 109 c CB -0.859 40.690 42.510 -1.602 0.000 2.633 109 c HN 0.903 nan 8.230 nan 0.000 0.620 110 M N 5.696 124.967 119.600 -0.548 0.000 2.210 110 M HA 0.258 4.738 4.480 -0.000 0.000 0.235 110 M C -1.014 175.045 176.300 -0.401 0.000 0.974 110 M CA -0.175 54.889 55.300 -0.394 0.000 1.043 110 M CB 1.449 33.984 32.600 -0.110 0.000 2.331 110 M HN 0.342 nan 8.290 nan 0.000 0.452 111 V N 2.007 121.589 119.914 -0.553 0.000 2.407 111 V HA 0.702 4.822 4.120 -0.000 0.000 0.278 111 V C 0.231 176.044 176.094 -0.470 0.000 1.037 111 V CA -0.407 61.530 62.300 -0.605 0.000 0.900 111 V CB 1.451 32.753 31.823 -0.869 0.000 0.983 111 V HN 0.901 nan 8.190 nan 0.000 0.459 112 S N 2.900 118.490 115.700 -0.184 0.000 2.677 112 S HA 0.795 5.264 4.470 -0.000 0.000 0.304 112 S C -0.799 173.873 174.600 0.120 0.000 1.108 112 S CA -0.838 57.512 58.200 0.250 0.000 0.944 112 S CB 2.338 65.751 63.200 0.354 0.000 1.127 112 S HN 0.665 nan 8.310 nan 0.000 0.511 113 E N 1.009 121.416 120.200 0.344 0.000 2.166 113 E HA 0.327 4.677 4.350 -0.000 0.000 0.275 113 E C -0.753 175.946 176.600 0.164 0.000 0.941 113 E CA -0.468 56.129 56.400 0.328 0.000 0.784 113 E CB 0.854 30.779 29.700 0.375 0.000 1.115 113 E HN 0.518 nan 8.360 nan 0.000 0.399 114 E N 2.674 122.941 120.200 0.112 0.000 2.529 114 E HA 0.181 4.531 4.350 -0.000 0.000 0.259 114 E C 0.908 177.544 176.600 0.060 0.000 0.966 114 E CA 1.276 57.713 56.400 0.062 0.000 0.937 114 E CB 0.642 30.371 29.700 0.048 0.000 0.923 114 E HN 0.863 nan 8.360 nan 0.000 0.468 115 G N 2.574 111.397 108.800 0.038 0.000 2.420 115 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.221 115 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.221 115 G C 0.805 175.724 174.900 0.032 0.000 1.117 115 G CA 0.174 45.292 45.100 0.031 0.000 0.657 115 G HN 1.400 nan 8.290 nan 0.000 0.512 116 G N -0.255 108.580 108.800 0.058 0.000 2.167 116 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.194 116 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.194 116 G C 0.651 175.594 174.900 0.071 0.000 1.027 116 G CA 0.980 46.117 45.100 0.062 0.000 0.717 116 G HN 0.851 nan 8.290 nan 0.000 0.501 117 N N 0.211 118.962 118.700 0.085 0.000 2.109 117 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 117 N C 1.423 176.980 175.510 0.078 0.000 1.034 117 N CA 1.584 54.671 53.050 0.062 0.000 0.846 117 N CB -0.090 38.422 38.487 0.042 0.000 1.010 117 N HN 0.588 nan 8.380 nan 0.000 0.425 118 S N -0.948 114.829 115.700 0.128 0.000 2.747 118 S HA 0.600 5.070 4.470 -0.000 0.000 0.300 118 S C -0.943 173.922 174.600 0.441 0.000 1.121 118 S CA -0.590 57.693 58.200 0.137 0.000 0.995 118 S CB 2.254 65.374 63.200 -0.134 0.000 1.113 118 S HN 0.375 nan 8.310 nan 0.000 0.547 119 Y N -1.150 119.325 120.300 0.292 0.000 2.458 119 Y HA 0.459 5.009 4.550 -0.000 0.000 0.330 119 Y C -0.644 175.444 175.900 0.314 0.000 1.292 119 Y CA -0.283 58.044 58.100 0.379 0.000 1.262 119 Y CB 0.192 38.751 38.460 0.165 0.000 1.324 119 Y HN 1.022 nan 8.280 nan 0.000 0.468 120 G N 2.959 111.604 108.800 -0.259 0.000 2.766 120 G HA2 0.692 4.652 3.960 -0.000 0.000 0.288 120 G HA3 0.692 4.652 3.960 -0.000 0.000 0.288 120 G C -1.769 172.774 174.900 -0.595 0.000 1.408 120 G CA -1.010 43.937 45.100 -0.255 0.000 0.852 120 G HN 0.492 nan 8.290 nan 0.000 0.487 121 E N -0.316 119.699 120.200 -0.308 0.000 2.466 121 E HA 0.257 4.607 4.350 -0.000 0.000 0.308 121 E C -1.302 175.197 176.600 -0.167 0.000 0.933 121 E CA -0.514 55.718 56.400 -0.281 0.000 0.800 121 E CB 2.602 32.183 29.700 -0.197 0.000 1.434 121 E HN 0.415 nan 8.360 nan 0.000 0.389 122 V N 3.092 122.884 119.914 -0.203 0.000 2.498 122 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 122 V C -0.289 175.740 176.094 -0.108 0.000 1.048 122 V CA -0.043 62.182 62.300 -0.125 0.000 0.967 122 V CB 1.184 32.946 31.823 -0.102 0.000 0.988 122 V HN 0.554 nan 8.190 nan 0.000 0.473 123 K N 6.014 126.399 120.400 -0.024 0.000 2.360 123 K HA 0.439 4.759 4.320 -0.000 0.000 0.235 123 K C -0.957 175.691 176.600 0.081 0.000 1.077 123 K CA -0.489 55.812 56.287 0.025 0.000 1.035 123 K CB 0.906 33.414 32.500 0.014 0.000 1.623 123 K HN 0.689 nan 8.250 nan 0.000 0.462 124 V N 3.542 123.553 119.914 0.161 0.000 2.614 124 V HA 0.147 4.267 4.120 -0.000 0.000 0.291 124 V C 0.285 176.494 176.094 0.191 0.000 1.049 124 V CA -0.205 62.200 62.300 0.175 0.000 1.038 124 V CB 1.059 33.017 31.823 0.225 0.000 0.980 124 V HN 0.526 nan 8.190 nan 0.000 0.481 125 K N 3.607 124.074 120.400 0.112 0.000 2.235 125 K HA 0.587 4.907 4.320 -0.000 0.000 0.266 125 K C -1.194 175.443 176.600 0.062 0.000 0.980 125 K CA -0.769 55.583 56.287 0.109 0.000 0.849 125 K CB 1.693 34.231 32.500 0.063 0.000 1.098 125 K HN 0.415 nan 8.250 nan 0.000 0.445 126 L N 4.834 126.117 121.223 0.100 0.000 2.329 126 L HA 0.518 4.857 4.340 -0.000 0.000 0.279 126 L C -1.182 175.713 176.870 0.043 0.000 1.014 126 L CA -0.548 54.298 54.840 0.010 0.000 0.814 126 L CB 1.327 43.326 42.059 -0.099 0.000 1.257 126 L HN 0.550 nan 8.230 nan 0.000 0.424 127 I N 5.617 126.175 120.570 -0.019 0.000 2.478 127 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 127 I C -1.046 175.034 176.117 -0.061 0.000 1.042 127 I CA -0.520 60.770 61.300 -0.017 0.000 1.067 127 I CB 2.231 40.211 38.000 -0.033 0.000 1.233 127 I HN 0.255 nan 8.210 nan 0.000 0.431 128 V N 7.670 127.564 119.914 -0.033 0.000 2.364 128 V HA 0.357 4.477 4.120 -0.000 0.000 0.272 128 V C 0.265 176.320 176.094 -0.064 0.000 1.036 128 V CA -0.632 61.636 62.300 -0.054 0.000 0.880 128 V CB 1.266 33.084 31.823 -0.008 0.000 0.991 128 V HN 0.428 nan 8.190 nan 0.000 0.460 129 L N 5.684 126.809 121.223 -0.164 0.000 2.319 129 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 129 L C -0.390 176.520 176.870 0.068 0.000 1.099 129 L CA -0.239 54.451 54.840 -0.250 0.000 0.828 129 L CB 1.198 42.733 42.059 -0.872 0.000 1.150 129 L HN 0.374 nan 8.230 nan 0.000 0.442 130 V N 4.327 124.406 119.914 0.275 0.000 2.524 130 V HA 0.345 4.465 4.120 -0.000 0.000 0.297 130 V C -2.228 174.058 176.094 0.320 0.000 1.035 130 V CA -1.758 60.721 62.300 0.299 0.000 0.867 130 V CB 1.967 33.876 31.823 0.143 0.000 1.004 130 V HN 0.560 nan 8.190 nan 0.000 0.426 131 P HA 0.190 nan 4.420 nan 0.000 0.269 131 P C -2.625 174.673 177.300 -0.003 0.000 1.217 131 P CA -1.029 62.003 63.100 -0.113 0.000 0.783 131 P CB -0.082 31.449 31.700 -0.282 0.000 0.898 132 P HA 0.133 nan 4.420 nan 0.000 0.277 132 P C -0.566 176.739 177.300 0.008 0.000 1.240 132 P CA 0.017 63.132 63.100 0.026 0.000 0.798 132 P CB 0.736 32.462 31.700 0.043 0.000 0.979 133 S N 0.761 116.474 115.700 0.023 0.000 2.707 133 S HA 0.255 4.725 4.470 -0.000 0.000 0.276 133 S C 0.165 174.768 174.600 0.006 0.000 1.179 133 S CA -0.804 57.402 58.200 0.009 0.000 0.992 133 S CB 0.512 63.722 63.200 0.016 0.000 1.030 133 S HN 0.383 nan 8.310 nan 0.000 0.554 134 K N 2.840 123.235 120.400 -0.008 0.000 2.416 134 K HA 0.102 4.421 4.320 -0.000 0.000 0.283 134 K C -2.340 174.243 176.600 -0.027 0.000 1.037 134 K CA -1.346 54.928 56.287 -0.021 0.000 0.995 134 K CB 0.093 32.576 32.500 -0.029 0.000 0.938 134 K HN 0.246 nan 8.250 nan 0.000 0.475 135 P HA 0.019 nan 4.420 nan 0.000 0.271 135 P C -0.909 176.336 177.300 -0.093 0.000 1.220 135 P CA -0.170 62.878 63.100 -0.087 0.000 0.768 135 P CB 0.871 32.478 31.700 -0.155 0.000 0.848 136 T N 2.397 116.903 114.554 -0.081 0.000 2.856 136 T HA 0.398 4.748 4.350 -0.000 0.000 0.292 136 T C 0.314 174.974 174.700 -0.066 0.000 0.980 136 T CA -0.346 61.721 62.100 -0.055 0.000 1.091 136 T CB 0.761 69.612 68.868 -0.028 0.000 0.936 136 T HN 0.377 nan 8.240 nan 0.000 0.503 137 V N 1.124 121.020 119.914 -0.031 0.000 2.823 137 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 137 V C -0.608 175.524 176.094 0.064 0.000 1.072 137 V CA -1.072 61.236 62.300 0.013 0.000 0.937 137 V CB 2.206 34.029 31.823 0.001 0.000 1.013 137 V HN 0.728 nan 8.190 nan 0.000 0.430 138 N N 3.219 121.984 118.700 0.109 0.000 2.844 138 N HA 0.419 5.158 4.740 -0.000 0.000 0.268 138 N C -1.197 174.387 175.510 0.124 0.000 1.574 138 N CA -0.352 52.754 53.050 0.093 0.000 0.838 138 N CB 0.209 38.736 38.487 0.066 0.000 1.177 138 N HN 0.753 nan 8.380 nan 0.000 0.495 139 I N 2.670 123.330 120.570 0.150 0.000 2.428 139 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 139 I C -1.730 174.437 176.117 0.082 0.000 1.019 139 I CA -1.740 59.650 61.300 0.151 0.000 1.351 139 I CB 1.061 39.204 38.000 0.238 0.000 1.412 139 I HN 0.288 nan 8.210 nan 0.000 0.513 140 P HA 0.271 nan 4.420 nan 0.000 0.296 140 P C 0.240 177.546 177.300 0.010 0.000 1.301 140 P CA -0.557 62.558 63.100 0.025 0.000 0.862 140 P CB 1.878 33.586 31.700 0.014 0.000 1.046 141 S N 1.267 116.969 115.700 0.002 0.000 2.381 141 S HA -0.069 4.400 4.470 -0.000 0.000 0.230 141 S C 0.957 175.540 174.600 -0.028 0.000 1.052 141 S CA 1.562 59.754 58.200 -0.013 0.000 1.068 141 S CB -0.182 63.010 63.200 -0.012 0.000 0.918 141 S HN 0.670 nan 8.310 nan 0.000 0.448 142 S N -1.825 113.859 115.700 -0.026 0.000 2.685 142 S HA 0.832 5.301 4.470 -0.000 0.000 0.282 142 S C -1.247 173.333 174.600 -0.034 0.000 1.159 142 S CA -0.229 57.950 58.200 -0.036 0.000 0.833 142 S CB 2.148 65.330 63.200 -0.031 0.000 1.151 142 S HN 0.548 nan 8.310 nan 0.000 0.485 143 A N 0.704 123.500 122.820 -0.041 0.000 2.605 143 A HA 0.703 5.023 4.320 -0.000 0.000 0.294 143 A C -0.947 176.619 177.584 -0.030 0.000 1.062 143 A CA -0.700 51.317 52.037 -0.034 0.000 0.682 143 A CB 0.961 19.933 19.000 -0.046 0.000 1.278 143 A HN 0.543 nan 8.150 nan 0.000 0.410 144 T N 1.941 116.485 114.554 -0.017 0.000 2.832 144 T HA 0.388 4.738 4.350 -0.000 0.000 0.296 144 T C 0.604 175.298 174.700 -0.009 0.000 0.968 144 T CA 0.080 62.172 62.100 -0.013 0.000 1.107 144 T CB 0.153 69.017 68.868 -0.006 0.000 0.916 144 T HN 0.449 nan 8.240 nan 0.000 0.517 145 I N 3.637 124.200 120.570 -0.011 0.000 2.978 145 I HA 0.058 4.228 4.170 -0.000 0.000 0.293 145 I C 1.447 177.568 176.117 0.006 0.000 1.218 145 I CA 1.387 62.684 61.300 -0.004 0.000 1.393 145 I CB -0.399 37.597 38.000 -0.006 0.000 1.394 145 I HN 1.084 nan 8.210 nan 0.000 0.541 146 G N 4.750 113.560 108.800 0.017 0.000 2.905 146 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.199 146 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.199 146 G C 0.047 174.963 174.900 0.027 0.000 1.370 146 G CA -0.006 45.106 45.100 0.021 0.000 0.966 146 G HN 0.652 nan 8.290 nan 0.000 0.522 147 N N 0.731 119.444 118.700 0.022 0.000 2.347 147 N HA 0.531 5.271 4.740 -0.000 0.000 0.253 147 N C 0.350 175.884 175.510 0.040 0.000 1.274 147 N CA -0.547 52.518 53.050 0.025 0.000 0.941 147 N CB 0.675 39.173 38.487 0.017 0.000 1.200 147 N HN 0.553 nan 8.380 nan 0.000 0.514 148 R N -0.353 120.170 120.500 0.038 0.000 2.698 148 R HA 0.183 4.523 4.340 -0.000 0.000 0.266 148 R C -0.936 175.401 176.300 0.061 0.000 1.026 148 R CA 0.088 56.220 56.100 0.052 0.000 1.102 148 R CB 0.197 30.519 30.300 0.037 0.000 0.978 148 R HN 0.773 nan 8.270 nan 0.000 0.436 149 A N 4.775 127.656 122.820 0.101 0.000 3.082 149 A HA 0.266 4.586 4.320 -0.000 0.000 0.328 149 A C -0.823 176.828 177.584 0.112 0.000 1.089 149 A CA -0.679 51.411 52.037 0.090 0.000 0.802 149 A CB 0.797 19.836 19.000 0.065 0.000 1.138 149 A HN 0.450 nan 8.150 nan 0.000 0.474 150 V N 3.602 123.553 119.914 0.063 0.000 2.479 150 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 150 V C 0.323 176.437 176.094 0.034 0.000 1.031 150 V CA 0.508 62.837 62.300 0.049 0.000 1.038 150 V CB 0.131 31.979 31.823 0.041 0.000 0.981 150 V HN 0.673 nan 8.190 nan 0.000 0.478 151 L N 4.742 125.970 121.223 0.008 0.000 2.271 151 L HA 0.937 5.277 4.340 -0.000 0.000 0.265 151 L C 0.131 177.080 176.870 0.132 0.000 1.013 151 L CA -0.641 54.212 54.840 0.022 0.000 0.820 151 L CB 2.425 44.380 42.059 -0.172 0.000 1.352 151 L HN 0.737 nan 8.230 nan 0.000 0.443 152 T N -2.871 111.867 114.554 0.307 0.000 2.802 152 T HA 0.529 4.879 4.350 -0.000 0.000 0.311 152 T C -1.244 173.616 174.700 0.268 0.000 1.405 152 T CA -0.694 61.593 62.100 0.312 0.000 1.016 152 T CB 1.660 70.606 68.868 0.131 0.000 1.352 152 T HN 0.714 nan 8.240 nan 0.000 0.498 153 c N 0.718 119.314 118.600 -0.006 0.000 3.090 153 c HA 0.967 5.537 4.570 -0.000 0.000 0.305 153 c C -1.281 172.457 174.090 -0.588 0.000 1.292 153 c CA 0.145 56.244 56.329 -0.384 0.000 1.482 153 c CB 1.310 43.381 42.510 -0.731 0.000 1.897 153 c HN 1.312 nan 8.230 nan 0.000 0.469 154 S N 2.117 117.456 115.700 -0.602 0.000 2.683 154 S HA 0.597 5.067 4.470 -0.000 0.000 0.278 154 S C -1.875 172.625 174.600 -0.165 0.000 1.059 154 S CA -0.617 57.337 58.200 -0.410 0.000 0.847 154 S CB 1.470 64.599 63.200 -0.119 0.000 1.078 154 S HN 0.945 nan 8.310 nan 0.000 0.456 155 E N 0.725 120.957 120.200 0.055 0.000 2.454 155 E HA 0.488 4.838 4.350 -0.000 0.000 0.279 155 E C -1.846 174.826 176.600 0.121 0.000 1.029 155 E CA -0.500 55.955 56.400 0.091 0.000 0.831 155 E CB 2.018 31.819 29.700 0.168 0.000 1.405 155 E HN 0.701 nan 8.360 nan 0.000 0.463 156 Q N 1.627 121.480 119.800 0.088 0.000 3.400 156 Q HA 0.225 4.565 4.340 -0.000 0.000 0.232 156 Q C -1.423 174.617 176.000 0.066 0.000 0.696 156 Q CA 0.317 56.169 55.803 0.082 0.000 0.961 156 Q CB 0.031 28.809 28.738 0.068 0.000 1.545 156 Q HN 0.523 nan 8.270 nan 0.000 0.371 157 D N -1.289 119.152 120.400 0.068 0.000 2.059 157 D HA 0.129 4.769 4.640 -0.000 0.000 0.398 157 D C 0.437 176.780 176.300 0.072 0.000 1.003 157 D CA 0.186 54.223 54.000 0.061 0.000 0.916 157 D CB 0.526 41.355 40.800 0.049 0.000 1.647 157 D HN 0.348 nan 8.370 nan 0.000 0.529 158 G N 0.695 109.541 108.800 0.077 0.000 2.361 158 G HA2 0.414 4.374 3.960 -0.000 0.000 0.260 158 G HA3 0.414 4.374 3.960 -0.000 0.000 0.260 158 G C -0.397 174.556 174.900 0.089 0.000 1.261 158 G CA 0.083 45.237 45.100 0.091 0.000 0.897 158 G HN 0.035 nan 8.290 nan 0.000 0.499 159 S N 4.066 119.832 115.700 0.109 0.000 2.647 159 S HA 0.664 5.134 4.470 -0.000 0.000 0.300 159 S C -2.306 172.341 174.600 0.077 0.000 1.129 159 S CA -1.379 56.868 58.200 0.079 0.000 1.029 159 S CB 2.167 65.406 63.200 0.064 0.000 1.007 159 S HN 0.488 nan 8.310 nan 0.000 0.484 160 P HA 0.269 nan 4.420 nan 0.000 0.271 160 P C -2.687 174.635 177.300 0.037 0.000 1.244 160 P CA -1.145 61.975 63.100 0.035 0.000 0.793 160 P CB -0.859 30.850 31.700 0.016 0.000 0.984 161 P HA -0.063 nan 4.420 nan 0.000 0.271 161 P C -0.000 177.269 177.300 -0.051 0.000 1.228 161 P CA 0.785 63.882 63.100 -0.005 0.000 0.797 161 P CB 0.008 31.696 31.700 -0.020 0.000 0.914 162 S N -0.081 115.556 115.700 -0.106 0.000 2.554 162 S HA 0.380 4.849 4.470 -0.000 0.000 0.278 162 S C -0.326 173.937 174.600 -0.560 0.000 1.242 162 S CA -0.800 57.269 58.200 -0.217 0.000 1.051 162 S CB 1.030 64.221 63.200 -0.014 0.000 0.986 162 S HN 0.308 nan 8.310 nan 0.000 0.502 163 E N 1.102 121.067 120.200 -0.393 0.000 2.183 163 E HA 0.328 4.678 4.350 -0.000 0.000 0.271 163 E C -1.239 175.175 176.600 -0.310 0.000 0.919 163 E CA -0.444 55.721 56.400 -0.392 0.000 0.781 163 E CB 1.480 31.085 29.700 -0.159 0.000 1.140 163 E HN 0.696 nan 8.360 nan 0.000 0.402 164 Y N 0.283 120.591 120.300 0.014 0.000 2.387 164 Y HA 0.319 4.868 4.550 -0.000 0.000 0.336 164 Y C 0.380 176.274 175.900 -0.009 0.000 1.067 164 Y CA -0.855 57.232 58.100 -0.022 0.000 1.114 164 Y CB 1.881 40.318 38.460 -0.038 0.000 1.208 164 Y HN 0.247 nan 8.280 nan 0.000 0.458 165 T N 1.250 115.883 114.554 0.131 0.000 2.934 165 T HA 0.164 4.514 4.350 -0.000 0.000 0.328 165 T C -0.902 173.823 174.700 0.042 0.000 1.068 165 T CA -0.866 61.273 62.100 0.065 0.000 1.018 165 T CB 0.014 68.910 68.868 0.048 0.000 1.009 165 T HN 0.450 nan 8.240 nan 0.000 0.471 166 W N 2.442 123.772 121.300 0.051 0.000 2.158 166 W HA 0.521 5.181 4.660 -0.000 0.000 0.339 166 W C -0.142 176.376 176.519 -0.001 0.000 1.294 166 W CA -0.156 57.251 57.345 0.104 0.000 1.231 166 W CB 0.417 29.881 29.460 0.006 0.000 1.143 166 W HN 0.500 nan 8.180 nan 0.000 0.571 167 F N 0.994 121.211 119.950 0.445 0.000 2.654 167 F HA 0.491 5.018 4.527 -0.000 0.000 0.334 167 F C -0.254 175.832 175.800 0.477 0.000 1.078 167 F CA -1.588 56.627 58.000 0.358 0.000 0.986 167 F CB 1.915 41.050 39.000 0.225 0.000 1.362 167 F HN 0.072 nan 8.300 nan 0.000 0.498 168 K N 1.113 121.877 120.400 0.607 0.000 2.729 168 K HA 0.276 4.596 4.320 -0.000 0.000 0.269 168 K C -1.544 175.237 176.600 0.302 0.000 1.065 168 K CA -0.378 56.211 56.287 0.505 0.000 1.000 168 K CB 0.660 33.460 32.500 0.501 0.000 1.283 168 K HN 0.606 nan 8.250 nan 0.000 0.491 169 D N 3.223 123.730 120.400 0.179 0.000 3.041 169 D HA -0.179 4.461 4.640 -0.000 0.000 0.220 169 D C 0.722 177.129 176.300 0.179 0.000 1.157 169 D CA 2.081 56.150 54.000 0.116 0.000 0.876 169 D CB -1.255 39.597 40.800 0.088 0.000 1.107 169 D HN 1.142 nan 8.370 nan 0.000 0.422 170 G N -1.042 107.922 108.800 0.274 0.000 2.179 170 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 170 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 170 G C 0.156 175.368 174.900 0.521 0.000 0.977 170 G CA 0.247 45.557 45.100 0.350 0.000 0.641 170 G HN 0.424 nan 8.290 nan 0.000 0.533 171 I N 2.319 123.137 120.570 0.413 0.000 2.282 171 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 171 I C 1.351 177.591 176.117 0.206 0.000 1.090 171 I CA -1.510 59.971 61.300 0.301 0.000 1.231 171 I CB 0.448 38.629 38.000 0.302 0.000 1.434 171 I HN -0.008 nan 8.210 nan 0.000 0.487 172 V N 7.187 127.051 119.914 -0.082 0.000 2.901 172 V HA -0.189 3.931 4.120 -0.000 0.000 0.290 172 V C 1.093 177.062 176.094 -0.208 0.000 1.326 172 V CA 0.508 62.544 62.300 -0.440 0.000 1.395 172 V CB -0.273 31.276 31.823 -0.457 0.000 0.849 172 V HN 0.494 nan 8.190 nan 0.000 0.504 173 M N 7.037 126.564 119.600 -0.122 0.000 2.194 173 M HA 0.229 4.709 4.480 -0.000 0.000 0.347 173 M C -2.269 174.041 176.300 0.017 0.000 1.439 173 M CA -1.600 53.751 55.300 0.086 0.000 1.131 173 M CB 0.246 32.950 32.600 0.175 0.000 1.733 173 M HN 0.336 nan 8.290 nan 0.000 0.467 174 P HA 0.121 nan 4.420 nan 0.000 0.274 174 P C 0.631 178.001 177.300 0.117 0.000 1.291 174 P CA 0.176 63.238 63.100 -0.064 0.000 0.815 174 P CB 0.345 31.924 31.700 -0.201 0.000 0.897 175 T N 1.208 115.802 114.554 0.067 0.000 2.802 175 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 175 T C 0.730 175.412 174.700 -0.030 0.000 1.062 175 T CA 1.502 63.646 62.100 0.075 0.000 1.133 175 T CB -0.866 68.022 68.868 0.034 0.000 0.852 175 T HN 0.547 nan 8.240 nan 0.000 0.485 176 N N 1.303 119.962 118.700 -0.069 0.000 2.501 176 N HA 0.249 4.989 4.740 -0.000 0.000 0.245 176 N C -1.982 173.423 175.510 -0.175 0.000 0.974 176 N CA -2.548 50.419 53.050 -0.138 0.000 0.941 176 N CB 1.436 39.869 38.487 -0.091 0.000 1.122 176 N HN 0.047 nan 8.380 nan 0.000 0.507 177 P HA -0.153 nan 4.420 nan 0.000 0.215 177 P C 0.309 177.536 177.300 -0.122 0.000 1.157 177 P CA 1.248 64.097 63.100 -0.419 0.000 0.863 177 P CB 0.460 31.684 31.700 -0.793 0.000 0.787 178 K N 0.339 120.662 120.400 -0.129 0.000 2.440 178 K HA 0.359 4.679 4.320 -0.000 0.000 0.252 178 K C 0.228 176.805 176.600 -0.038 0.000 1.044 178 K CA 0.566 56.817 56.287 -0.061 0.000 0.962 178 K CB 0.118 32.578 32.500 -0.067 0.000 1.269 178 K HN 0.325 nan 8.250 nan 0.000 0.505 179 S N -1.992 113.695 115.700 -0.022 0.000 3.914 179 S HA -0.199 4.271 4.470 -0.000 0.000 0.674 179 S C -0.026 174.574 174.600 -0.000 0.000 1.528 179 S CA 0.318 58.509 58.200 -0.016 0.000 1.636 179 S CB -2.094 61.089 63.200 -0.029 0.000 0.356 179 S HN 0.792 nan 8.310 nan 0.000 1.280 180 T N 1.423 115.976 114.554 -0.002 0.000 2.906 180 T HA 0.528 4.878 4.350 -0.000 0.000 0.320 180 T C 1.032 175.732 174.700 0.000 0.000 1.088 180 T CA 1.074 63.178 62.100 0.007 0.000 1.120 180 T CB -0.014 68.854 68.868 0.001 0.000 1.000 180 T HN 0.815 nan 8.240 nan 0.000 0.550 181 R N 0.918 121.428 120.500 0.016 0.000 4.830 181 R HA 0.261 4.601 4.340 -0.000 0.000 0.032 181 R C 0.398 176.736 176.300 0.064 0.000 0.812 181 R CA 0.772 56.868 56.100 -0.007 0.000 2.328 181 R CB -1.164 29.114 30.300 -0.037 0.000 0.964 181 R HN 0.678 nan 8.270 nan 0.000 0.476 182 A N -1.046 121.879 122.820 0.174 0.000 2.317 182 A HA 0.116 4.436 4.320 -0.000 0.000 0.198 182 A C 0.429 178.242 177.584 0.382 0.000 2.567 182 A CA 0.169 52.355 52.037 0.248 0.000 1.525 182 A CB -0.896 18.276 19.000 0.286 0.000 1.020 182 A HN 0.087 nan 8.150 nan 0.000 0.433 183 F N 3.119 123.118 119.950 0.082 0.000 2.699 183 F HA 0.019 4.546 4.527 0.000 0.000 0.298 183 F C 2.284 178.130 175.800 0.075 0.000 1.154 183 F CA 1.155 59.227 58.000 0.119 0.000 1.457 183 F CB -0.367 38.742 39.000 0.182 0.000 1.106 183 F HN 0.350 nan 8.300 nan 0.000 0.585 184 S N 0.599 116.428 115.700 0.214 0.000 2.889 184 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 184 S C 1.004 175.644 174.600 0.067 0.000 0.978 184 S CA 0.773 59.033 58.200 0.100 0.000 1.010 184 S CB -1.199 62.038 63.200 0.063 0.000 0.799 184 S HN 0.594 nan 8.310 nan 0.000 0.534 185 N N -0.442 118.305 118.700 0.079 0.000 2.118 185 N HA 0.130 4.870 4.740 -0.000 0.000 0.226 185 N C -0.151 175.395 175.510 0.061 0.000 1.305 185 N CA -0.145 52.937 53.050 0.054 0.000 0.890 185 N CB 0.130 38.646 38.487 0.049 0.000 1.118 185 N HN 0.219 nan 8.380 nan 0.000 0.511 186 S N -0.589 115.163 115.700 0.085 0.000 2.585 186 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 186 S C 0.157 174.793 174.600 0.061 0.000 1.241 186 S CA -0.426 57.853 58.200 0.132 0.000 1.041 186 S CB 0.979 64.314 63.200 0.225 0.000 0.987 186 S HN 0.169 nan 8.310 nan 0.000 0.512 187 S N 2.970 118.711 115.700 0.068 0.000 2.537 187 S HA 0.275 4.745 4.470 -0.000 0.000 0.246 187 S C -0.297 174.209 174.600 -0.157 0.000 1.036 187 S CA -0.668 57.510 58.200 -0.036 0.000 1.041 187 S CB -0.709 62.502 63.200 0.019 0.000 0.799 187 S HN 0.702 nan 8.310 nan 0.000 0.456 188 Y N -0.665 119.405 120.300 -0.382 0.000 2.286 188 Y HA 0.777 5.326 4.550 -0.000 0.000 0.347 188 Y C -0.234 175.446 175.900 -0.365 0.000 1.351 188 Y CA -0.966 56.751 58.100 -0.639 0.000 1.640 188 Y CB 0.250 37.968 38.460 -1.238 0.000 1.560 188 Y HN -0.116 nan 8.280 nan 0.000 0.574 189 V N 1.977 121.800 119.914 -0.150 0.000 2.851 189 V HA 0.364 4.484 4.120 -0.000 0.000 0.307 189 V C -0.517 175.597 176.094 0.034 0.000 1.129 189 V CA -0.913 61.323 62.300 -0.106 0.000 0.932 189 V CB 1.630 33.397 31.823 -0.093 0.000 1.024 189 V HN 0.839 nan 8.190 nan 0.000 0.426 190 L N 2.624 123.896 121.223 0.082 0.000 2.267 190 L HA 0.751 5.091 4.340 -0.000 0.000 0.264 190 L C -0.310 176.630 176.870 0.117 0.000 1.021 190 L CA -0.761 54.161 54.840 0.136 0.000 0.861 190 L CB 1.987 44.180 42.059 0.224 0.000 1.443 190 L HN 0.679 nan 8.230 nan 0.000 0.475 191 N N -0.020 118.785 118.700 0.175 0.000 2.932 191 N HA 0.174 4.914 4.740 -0.000 0.000 0.242 191 N C -2.495 173.130 175.510 0.191 0.000 1.351 191 N CA -0.924 52.216 53.050 0.149 0.000 0.785 191 N CB 1.658 40.226 38.487 0.136 0.000 1.501 191 N HN 0.091 nan 8.380 nan 0.000 0.584 192 P HA -0.050 nan 4.420 nan 0.000 0.229 192 P C 0.215 177.500 177.300 -0.026 0.000 1.147 192 P CA 1.468 64.620 63.100 0.086 0.000 0.766 192 P CB 0.288 32.006 31.700 0.031 0.000 0.775 193 T N -5.825 108.752 114.554 0.039 0.000 3.087 193 T HA 0.135 4.485 4.350 -0.000 0.000 0.283 193 T C 1.044 175.852 174.700 0.179 0.000 0.956 193 T CA 0.032 62.108 62.100 -0.040 0.000 0.894 193 T CB 0.193 69.033 68.868 -0.048 0.000 1.160 193 T HN -0.021 nan 8.240 nan 0.000 0.532 194 T N 0.308 115.045 114.554 0.306 0.000 2.964 194 T HA 0.416 4.765 4.350 -0.000 0.000 0.249 194 T C 1.918 176.841 174.700 0.372 0.000 1.000 194 T CA 0.589 62.871 62.100 0.303 0.000 0.992 194 T CB 0.267 69.248 68.868 0.188 0.000 1.087 194 T HN 0.464 nan 8.240 nan 0.000 0.489 195 G N 2.193 111.296 108.800 0.505 0.000 2.245 195 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 195 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 195 G C 0.044 175.201 174.900 0.428 0.000 0.985 195 G CA 0.450 45.811 45.100 0.435 0.000 0.625 195 G HN 0.595 nan 8.290 nan 0.000 0.536 196 E N 0.405 120.764 120.200 0.265 0.000 2.498 196 E HA 0.279 4.629 4.350 -0.000 0.000 0.252 196 E C -0.113 176.551 176.600 0.107 0.000 1.025 196 E CA -0.373 56.130 56.400 0.172 0.000 0.938 196 E CB 0.115 29.882 29.700 0.112 0.000 0.947 196 E HN 0.402 nan 8.360 nan 0.000 0.478 197 L N 5.618 126.825 121.223 -0.027 0.000 2.313 197 L HA 0.408 4.747 4.340 -0.000 0.000 0.283 197 L C -1.448 175.318 176.870 -0.174 0.000 1.013 197 L CA -0.770 53.897 54.840 -0.288 0.000 0.816 197 L CB 1.797 43.270 42.059 -0.976 0.000 1.236 197 L HN 0.250 nan 8.230 nan 0.000 0.419 198 V N 5.668 125.465 119.914 -0.195 0.000 2.419 198 V HA 0.402 4.522 4.120 -0.000 0.000 0.287 198 V C -0.359 175.646 176.094 -0.148 0.000 1.017 198 V CA -0.528 61.726 62.300 -0.077 0.000 0.844 198 V CB 0.784 32.588 31.823 -0.031 0.000 1.011 198 V HN 0.543 nan 8.190 nan 0.000 0.429 199 F N 2.370 122.281 119.950 -0.065 0.000 2.410 199 F HA 0.648 5.175 4.527 -0.000 0.000 0.334 199 F C 0.647 176.438 175.800 -0.015 0.000 1.134 199 F CA -0.196 57.788 58.000 -0.027 0.000 1.227 199 F CB 0.733 39.700 39.000 -0.054 0.000 1.194 199 F HN 0.490 nan 8.300 nan 0.000 0.571 200 D N 1.638 122.108 120.400 0.117 0.000 2.540 200 D HA 0.110 4.750 4.640 -0.000 0.000 0.194 200 D C -2.780 173.543 176.300 0.038 0.000 1.291 200 D CA -0.825 53.212 54.000 0.062 0.000 1.158 200 D CB 0.682 41.495 40.800 0.022 0.000 1.474 200 D HN 0.129 nan 8.370 nan 0.000 0.578 201 P HA 0.291 nan 4.420 nan 0.000 0.274 201 P C -0.372 176.996 177.300 0.113 0.000 1.246 201 P CA -0.777 62.361 63.100 0.064 0.000 0.795 201 P CB 1.055 32.781 31.700 0.043 0.000 1.006 202 L N 0.806 122.088 121.223 0.099 0.000 2.334 202 L HA 0.449 4.789 4.340 -0.000 0.000 0.277 202 L C 0.170 177.074 176.870 0.056 0.000 1.075 202 L CA 0.153 55.053 54.840 0.101 0.000 0.804 202 L CB 1.131 43.205 42.059 0.026 0.000 1.174 202 L HN 0.450 nan 8.230 nan 0.000 0.438 203 S N 2.817 118.551 115.700 0.056 0.000 2.532 203 S HA 0.683 5.153 4.470 -0.000 0.000 0.301 203 S C 1.096 175.693 174.600 -0.005 0.000 1.083 203 S CA -0.150 58.069 58.200 0.031 0.000 1.025 203 S CB 1.602 64.835 63.200 0.054 0.000 1.056 203 S HN 0.949 nan 8.310 nan 0.000 0.494 204 A N 2.978 125.793 122.820 -0.009 0.000 1.997 204 A HA -0.083 4.236 4.320 -0.000 0.000 0.221 204 A C 2.073 179.639 177.584 -0.030 0.000 1.172 204 A CA 2.495 54.518 52.037 -0.023 0.000 0.645 204 A CB -1.243 17.748 19.000 -0.015 0.000 0.813 204 A HN 0.960 nan 8.150 nan 0.000 0.454 205 S N 0.383 116.074 115.700 -0.016 0.000 2.419 205 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 205 S C 1.071 175.649 174.600 -0.037 0.000 1.016 205 S CA 1.123 59.312 58.200 -0.019 0.000 0.974 205 S CB -0.323 62.877 63.200 0.000 0.000 0.786 205 S HN 0.624 nan 8.310 nan 0.000 0.492 206 D N 1.805 122.181 120.400 -0.040 0.000 2.363 206 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 206 D C -0.073 176.164 176.300 -0.106 0.000 1.020 206 D CA 0.445 54.403 54.000 -0.069 0.000 0.892 206 D CB -0.291 40.396 40.800 -0.189 0.000 0.900 206 D HN 0.292 nan 8.370 nan 0.000 0.531 207 T N 1.110 115.590 114.554 -0.123 0.000 2.765 207 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 207 T C 0.598 175.144 174.700 -0.256 0.000 0.946 207 T CA 0.022 62.020 62.100 -0.171 0.000 1.185 207 T CB 0.932 69.729 68.868 -0.117 0.000 0.887 207 T HN 0.146 nan 8.240 nan 0.000 0.532 208 G N 2.249 110.755 108.800 -0.490 0.000 2.616 208 G HA2 0.418 4.378 3.960 -0.000 0.000 0.294 208 G HA3 0.418 4.378 3.960 -0.000 0.000 0.294 208 G C -1.259 173.142 174.900 -0.832 0.000 1.489 208 G CA -0.947 43.798 45.100 -0.592 0.000 0.836 208 G HN 0.481 nan 8.290 nan 0.000 0.527 209 E N 0.971 120.923 120.200 -0.413 0.000 1.939 209 E HA 0.239 4.588 4.350 -0.000 0.000 0.259 209 E C -0.544 175.976 176.600 -0.132 0.000 1.259 209 E CA 0.028 56.281 56.400 -0.246 0.000 0.971 209 E CB -0.497 29.145 29.700 -0.096 0.000 1.055 209 E HN 0.373 nan 8.360 nan 0.000 0.420 210 Y N 2.390 122.769 120.300 0.133 0.000 2.304 210 Y HA 0.318 4.867 4.550 -0.000 0.000 0.327 210 Y C 1.096 177.186 175.900 0.317 0.000 1.209 210 Y CA -0.315 57.968 58.100 0.305 0.000 1.299 210 Y CB 1.204 39.878 38.460 0.356 0.000 1.249 210 Y HN 0.551 nan 8.280 nan 0.000 0.519 211 S N 0.432 116.462 115.700 0.550 0.000 2.661 211 S HA 0.800 5.270 4.470 -0.000 0.000 0.268 211 S C -1.432 173.089 174.600 -0.131 0.000 1.162 211 S CA -0.983 57.286 58.200 0.116 0.000 0.817 211 S CB 1.446 64.642 63.200 -0.006 0.000 1.141 211 S HN 1.042 nan 8.310 nan 0.000 0.477 212 c N -0.769 117.655 118.600 -0.293 0.000 3.113 212 c HA 0.817 5.387 4.570 -0.000 0.000 0.376 212 c C -0.830 173.180 174.090 -0.134 0.000 1.077 212 c CA -0.596 55.563 56.329 -0.283 0.000 1.253 212 c CB 0.356 42.312 42.510 -0.923 0.000 1.637 212 c HN 1.166 nan 8.230 nan 0.000 0.535 213 E N 1.530 121.781 120.200 0.086 0.000 2.242 213 E HA 0.716 5.065 4.350 -0.000 0.000 0.275 213 E C -0.390 176.280 176.600 0.116 0.000 1.002 213 E CA -0.397 56.049 56.400 0.076 0.000 0.841 213 E CB 1.703 31.499 29.700 0.159 0.000 1.109 213 E HN 1.148 nan 8.360 nan 0.000 0.394 214 A N 4.546 127.428 122.820 0.104 0.000 2.319 214 A HA 0.554 4.874 4.320 -0.000 0.000 0.310 214 A C -0.961 176.673 177.584 0.082 0.000 1.152 214 A CA -0.843 51.298 52.037 0.172 0.000 0.783 214 A CB 0.708 19.853 19.000 0.242 0.000 1.184 214 A HN 0.692 nan 8.150 nan 0.000 0.474 215 R N 1.809 122.338 120.500 0.048 0.000 2.686 215 R HA 0.586 4.926 4.340 -0.000 0.000 0.283 215 R C -0.800 175.500 176.300 0.001 0.000 0.978 215 R CA -0.862 55.252 56.100 0.024 0.000 0.897 215 R CB 1.199 31.517 30.300 0.029 0.000 1.192 215 R HN 0.561 nan 8.270 nan 0.000 0.457 216 N N 0.661 119.375 118.700 0.023 0.000 2.241 216 N HA 0.119 4.859 4.740 -0.000 0.000 0.238 216 N C 0.747 176.294 175.510 0.061 0.000 1.244 216 N CA 0.100 53.166 53.050 0.028 0.000 0.880 216 N CB 1.060 39.580 38.487 0.055 0.000 1.179 216 N HN 1.026 nan 8.380 nan 0.000 0.513 217 G N -0.154 108.681 108.800 0.058 0.000 2.212 217 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.266 217 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.266 217 G C -0.538 174.451 174.900 0.148 0.000 0.978 217 G CA 0.728 45.873 45.100 0.076 0.000 0.632 217 G HN 0.539 nan 8.290 nan 0.000 0.537 218 Y N 0.966 121.265 120.300 -0.001 0.000 2.393 218 Y HA 0.540 5.090 4.550 -0.000 0.000 0.341 218 Y C 1.187 177.089 175.900 0.004 0.000 0.988 218 Y CA 0.344 58.444 58.100 0.001 0.000 1.078 218 Y CB 1.485 39.945 38.460 0.001 0.000 1.203 218 Y HN 1.339 nan 8.280 nan 0.000 0.453 219 G N 3.217 111.592 108.800 -0.709 0.000 2.687 219 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.303 219 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.303 219 G C -0.434 174.322 174.900 -0.241 0.000 1.209 219 G CA 0.393 45.127 45.100 -0.610 0.000 0.968 219 G HN 1.002 nan 8.290 nan 0.000 0.549 220 T N 3.423 117.869 114.554 -0.181 0.000 2.993 220 T HA 0.620 4.970 4.350 -0.000 0.000 0.312 220 T C -3.030 171.632 174.700 -0.063 0.000 1.115 220 T CA -0.198 61.846 62.100 -0.092 0.000 1.027 220 T CB 3.134 71.955 68.868 -0.080 0.000 1.116 220 T HN 0.628 nan 8.240 nan 0.000 0.464 221 P HA 0.336 nan 4.420 nan 0.000 0.287 221 P C -0.607 176.683 177.300 -0.016 0.000 1.294 221 P CA -0.637 62.458 63.100 -0.009 0.000 0.776 221 P CB 0.544 32.256 31.700 0.020 0.000 0.889 222 M N 2.668 122.259 119.600 -0.015 0.000 2.200 222 M HA 0.178 4.658 4.480 -0.000 0.000 0.355 222 M C 0.448 176.725 176.300 -0.039 0.000 1.283 222 M CA 0.540 55.823 55.300 -0.028 0.000 1.124 222 M CB 0.045 32.631 32.600 -0.023 0.000 1.625 222 M HN 0.257 nan 8.290 nan 0.000 0.463 223 T N 2.055 116.566 114.554 -0.072 0.000 2.795 223 T HA 0.390 4.739 4.350 -0.000 0.000 0.282 223 T C 0.737 175.371 174.700 -0.109 0.000 0.980 223 T CA -0.733 61.298 62.100 -0.115 0.000 1.012 223 T CB 1.102 69.862 68.868 -0.179 0.000 0.936 223 T HN 0.769 nan 8.240 nan 0.000 0.457 224 S N 3.694 119.317 115.700 -0.129 0.000 2.633 224 S HA 0.185 4.655 4.470 -0.000 0.000 0.257 224 S C 0.246 174.793 174.600 -0.088 0.000 1.265 224 S CA -0.701 57.431 58.200 -0.112 0.000 0.980 224 S CB 0.062 63.169 63.200 -0.156 0.000 1.017 224 S HN 0.571 nan 8.310 nan 0.000 0.577 225 N N 1.409 120.074 118.700 -0.058 0.000 2.497 225 N HA 0.433 5.173 4.740 -0.000 0.000 0.271 225 N C -0.235 175.267 175.510 -0.013 0.000 1.142 225 N CA 0.170 53.199 53.050 -0.034 0.000 0.965 225 N CB 0.828 39.306 38.487 -0.016 0.000 1.077 225 N HN 0.848 nan 8.380 nan 0.000 0.462 226 A N 2.090 124.901 122.820 -0.016 0.000 2.450 226 A HA 0.335 4.655 4.320 -0.000 0.000 0.255 226 A C -0.082 177.520 177.584 0.030 0.000 1.096 226 A CA -0.278 51.769 52.037 0.017 0.000 0.778 226 A CB 0.276 19.271 19.000 -0.007 0.000 1.031 226 A HN 0.426 nan 8.150 nan 0.000 0.494 227 V N 4.385 124.342 119.914 0.072 0.000 2.380 227 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 227 V C 0.455 176.547 176.094 -0.002 0.000 1.015 227 V CA -0.642 61.689 62.300 0.051 0.000 0.834 227 V CB 1.017 32.901 31.823 0.102 0.000 1.009 227 V HN 1.066 nan 8.190 nan 0.000 0.428 228 R N 4.703 125.169 120.500 -0.057 0.000 2.679 228 R HA 0.439 4.779 4.340 -0.000 0.000 0.268 228 R C -0.356 175.870 176.300 -0.123 0.000 1.044 228 R CA 0.220 56.241 56.100 -0.132 0.000 1.105 228 R CB 0.554 30.791 30.300 -0.105 0.000 0.989 228 R HN 0.753 nan 8.270 nan 0.000 0.447 229 M N 3.314 122.790 119.600 -0.206 0.000 2.326 229 M HA 0.337 4.817 4.480 -0.000 0.000 0.292 229 M C -1.652 174.556 176.300 -0.153 0.000 1.081 229 M CA -0.450 54.766 55.300 -0.140 0.000 0.919 229 M CB 2.118 34.669 32.600 -0.080 0.000 1.634 229 M HN 0.713 nan 8.290 nan 0.000 0.451 230 E N 3.190 123.328 120.200 -0.103 0.000 2.187 230 E HA 0.570 4.920 4.350 -0.000 0.000 0.268 230 E C -1.007 175.545 176.600 -0.079 0.000 0.896 230 E CA -0.748 55.596 56.400 -0.092 0.000 0.766 230 E CB 2.191 31.848 29.700 -0.071 0.000 1.142 230 E HN 0.766 nan 8.360 nan 0.000 0.408 231 A N 3.113 125.886 122.820 -0.079 0.000 2.343 231 A HA 0.385 4.704 4.320 -0.000 0.000 0.305 231 A C 0.022 177.579 177.584 -0.045 0.000 1.308 231 A CA -0.555 51.443 52.037 -0.065 0.000 0.949 231 A CB -0.064 18.898 19.000 -0.064 0.000 1.148 231 A HN 0.357 nan 8.150 nan 0.000 0.545 232 V N 3.728 123.620 119.914 -0.037 0.000 2.439 232 V HA 0.377 4.497 4.120 -0.000 0.000 0.282 232 V C 0.423 176.505 176.094 -0.020 0.000 1.039 232 V CA -0.675 61.609 62.300 -0.027 0.000 0.913 232 V CB 0.948 32.757 31.823 -0.025 0.000 0.983 232 V HN 1.030 nan 8.190 nan 0.000 0.460 233 E N 0.000 120.190 120.200 -0.016 0.000 2.725 233 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 233 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 233 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440