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 3lzf_1_L DATA FIRST_RESID 2 DATA SEQUENCE PVLTQPPSXA SGTPGQRVTI ScSGSNIGSN TVSWYQQVPG TAPKLLIYGN DATA SEQUENCE NERPSGVPDR FSGSKSATSA SLAISGLQSE DEADYYcAAW DDSFWVFGGG DATA SEQUENCE TKLTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHKS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.328 177.300 0.046 0.000 1.155 2 P CA 0.000 63.125 63.100 0.041 0.000 0.800 2 P CB 0.000 31.751 31.700 0.086 0.000 0.726 3 V N 1.952 121.898 119.914 0.052 0.000 3.040 3 V HA 0.550 4.670 4.120 0.000 0.000 0.312 3 V C -0.400 175.735 176.094 0.067 0.000 1.115 3 V CA -0.799 61.537 62.300 0.061 0.000 0.998 3 V CB 2.858 34.710 31.823 0.048 0.000 1.042 3 V HN 0.331 nan 8.190 nan 0.000 0.433 4 L N 1.944 123.216 121.223 0.082 0.000 2.298 4 L HA 0.497 4.837 4.340 0.000 0.000 0.284 4 L C -0.165 176.752 176.870 0.080 0.000 1.013 4 L CA -0.329 54.553 54.840 0.071 0.000 0.824 4 L CB 1.910 44.008 42.059 0.066 0.000 1.221 4 L HN 0.635 nan 8.230 nan 0.000 0.418 5 T N 2.886 117.481 114.554 0.069 0.000 2.749 5 T HA 0.347 4.697 4.350 0.000 0.000 0.295 5 T C -0.061 174.691 174.700 0.087 0.000 0.936 5 T CA -0.431 61.712 62.100 0.073 0.000 1.060 5 T CB 0.927 69.831 68.868 0.061 0.000 0.904 5 T HN 0.503 nan 8.240 nan 0.000 0.500 6 Q N 2.764 122.619 119.800 0.091 0.000 2.378 6 Q HA 0.481 4.821 4.340 0.000 0.000 0.276 6 Q C -2.464 173.586 176.000 0.083 0.000 1.083 6 Q CA -2.513 53.354 55.803 0.107 0.000 0.856 6 Q CB 1.280 30.092 28.738 0.122 0.000 1.383 6 Q HN 0.399 nan 8.270 nan 0.000 0.458 7 P HA 0.108 nan 4.420 nan 0.000 0.275 7 P C -2.341 174.992 177.300 0.055 0.000 1.227 7 P CA -1.325 61.813 63.100 0.063 0.000 0.781 7 P CB 0.690 32.427 31.700 0.061 0.000 0.906 8 P HA -0.130 nan 4.420 nan 0.000 0.216 8 P C 0.538 177.863 177.300 0.041 0.000 1.150 8 P CA 1.639 64.763 63.100 0.041 0.000 0.843 8 P CB 0.108 31.831 31.700 0.039 0.000 0.787 12 S N -1.159 114.558 115.700 0.029 0.000 2.661 12 S HA 0.993 5.463 4.470 0.000 0.000 0.285 12 S C -0.007 174.603 174.600 0.018 0.000 1.138 12 S CA -0.149 58.072 58.200 0.034 0.000 0.855 12 S CB 2.097 65.323 63.200 0.043 0.000 1.136 12 S HN 2.190 nan 8.310 nan 0.000 0.484 13 G N 0.021 108.834 108.800 0.022 0.000 2.576 13 G HA2 0.568 4.528 3.960 0.000 0.000 0.290 13 G HA3 0.568 4.528 3.960 0.000 0.000 0.290 13 G C -1.618 173.291 174.900 0.016 0.000 1.442 13 G CA -0.493 44.612 45.100 0.008 0.000 0.792 13 G HN 0.587 nan 8.290 nan 0.000 0.491 14 T N 2.248 116.806 114.554 0.006 0.000 2.867 14 T HA 0.584 4.934 4.350 0.000 0.000 0.282 14 T C -2.510 172.188 174.700 -0.003 0.000 1.000 14 T CA -0.867 61.239 62.100 0.009 0.000 1.042 14 T CB 1.791 70.664 68.868 0.009 0.000 0.973 14 T HN 0.267 nan 8.240 nan 0.000 0.465 15 P HA 0.078 nan 4.420 nan 0.000 0.259 15 P C 1.016 178.303 177.300 -0.021 0.000 1.155 15 P CA 1.388 64.480 63.100 -0.012 0.000 0.759 15 P CB 0.020 31.715 31.700 -0.008 0.000 0.753 16 G N 2.174 110.953 108.800 -0.035 0.000 2.339 16 G HA2 -0.197 3.763 3.960 0.000 0.000 0.209 16 G HA3 -0.197 3.763 3.960 0.000 0.000 0.209 16 G C 0.149 175.019 174.900 -0.050 0.000 1.015 16 G CA -0.406 44.669 45.100 -0.041 0.000 0.635 16 G HN 0.550 nan 8.290 nan 0.000 0.499 17 Q N 0.497 120.269 119.800 -0.046 0.000 2.396 17 Q HA 0.638 4.978 4.340 0.000 0.000 0.221 17 Q C 0.465 176.421 176.000 -0.073 0.000 1.025 17 Q CA -0.228 55.545 55.803 -0.050 0.000 0.946 17 Q CB 0.772 29.487 28.738 -0.037 0.000 1.224 17 Q HN 0.377 nan 8.270 nan 0.000 0.539 18 R N 0.380 120.835 120.500 -0.075 0.000 2.349 18 R HA 0.382 4.722 4.340 0.000 0.000 0.299 18 R C -0.767 175.479 176.300 -0.089 0.000 1.027 18 R CA -0.422 55.621 56.100 -0.096 0.000 0.958 18 R CB 0.936 31.182 30.300 -0.091 0.000 1.047 18 R HN 0.451 nan 8.270 nan 0.000 0.468 19 V N -0.757 119.088 119.914 -0.115 0.000 2.715 19 V HA 0.705 4.825 4.120 0.000 0.000 0.310 19 V C -0.292 175.716 176.094 -0.143 0.000 1.054 19 V CA -0.817 61.417 62.300 -0.110 0.000 0.928 19 V CB 1.994 33.751 31.823 -0.109 0.000 1.007 19 V HN 0.880 nan 8.190 nan 0.000 0.437 20 T N 1.460 115.943 114.554 -0.118 0.000 2.864 20 T HA 0.710 5.060 4.350 0.000 0.000 0.299 20 T C -0.551 174.085 174.700 -0.107 0.000 1.011 20 T CA -0.302 61.717 62.100 -0.136 0.000 0.975 20 T CB 0.760 69.572 68.868 -0.095 0.000 0.962 20 T HN 0.663 nan 8.240 nan 0.000 0.448 21 I N 3.474 123.948 120.570 -0.161 0.000 2.342 21 I HA 0.412 4.582 4.170 0.000 0.000 0.291 21 I C 0.878 177.036 176.117 0.068 0.000 1.010 21 I CA -0.640 60.635 61.300 -0.043 0.000 1.308 21 I CB 1.354 39.337 38.000 -0.028 0.000 1.400 21 I HN 0.814 nan 8.210 nan 0.000 0.488 22 S N 5.773 121.561 115.700 0.147 0.000 2.565 22 S HA 0.567 5.037 4.470 0.000 0.000 0.290 22 S C -0.674 174.091 174.600 0.276 0.000 1.150 22 S CA -0.669 57.655 58.200 0.207 0.000 1.058 22 S CB 1.799 65.070 63.200 0.119 0.000 1.032 22 S HN 0.781 nan 8.310 nan 0.000 0.510 23 c N 3.852 122.625 118.600 0.289 0.000 2.397 23 c HA 0.822 5.392 4.570 0.000 0.000 0.325 23 c C -0.363 173.799 174.090 0.120 0.000 1.201 23 c CA -0.151 56.295 56.329 0.195 0.000 1.377 23 c CB 0.277 42.870 42.510 0.139 0.000 2.038 23 c HN 1.091 nan 8.230 nan 0.000 0.457 24 S N 4.669 120.420 115.700 0.085 0.000 2.552 24 S HA 0.843 5.313 4.470 0.000 0.000 0.314 24 S C 0.075 174.702 174.600 0.045 0.000 1.099 24 S CA 0.125 58.363 58.200 0.063 0.000 1.070 24 S CB 1.523 64.759 63.200 0.060 0.000 0.998 24 S HN 1.259 nan 8.310 nan 0.000 0.474 25 G N 1.659 110.478 108.800 0.031 0.000 3.341 25 G HA2 0.665 4.625 3.960 0.000 0.000 0.177 25 G HA3 0.665 4.625 3.960 0.000 0.000 0.177 25 G C 0.494 175.401 174.900 0.012 0.000 1.236 25 G CA 0.120 45.231 45.100 0.019 0.000 0.888 25 G HN 1.482 nan 8.290 nan 0.000 0.644 26 S N -1.645 114.053 115.700 -0.003 0.000 3.718 26 S HA 0.071 4.541 4.470 0.000 0.000 0.238 26 S C 1.292 175.878 174.600 -0.023 0.000 1.136 26 S CA 1.522 59.719 58.200 -0.006 0.000 0.950 26 S CB -0.433 62.765 63.200 -0.002 0.000 1.096 26 S HN 1.383 nan 8.310 nan 0.000 0.467 27 N N 3.038 121.647 118.700 -0.152 0.000 3.070 27 N HA -0.341 4.399 4.740 0.000 0.000 0.180 27 N C 0.935 176.379 175.510 -0.110 0.000 0.295 27 N CA 2.256 55.193 53.050 -0.188 0.000 1.944 27 N CB -2.072 36.290 38.487 -0.208 0.000 1.313 27 N HN 0.522 nan 8.380 nan 0.000 0.398 28 I N 0.626 121.155 120.570 -0.069 0.000 2.286 28 I HA -0.087 4.083 4.170 0.000 0.000 0.248 28 I C 2.494 178.598 176.117 -0.021 0.000 1.115 28 I CA 1.634 62.914 61.300 -0.033 0.000 1.392 28 I CB -0.952 37.044 38.000 -0.007 0.000 1.065 28 I HN 0.660 nan 8.210 nan 0.000 0.418 29 G N -0.586 108.198 108.800 -0.026 0.000 2.653 29 G HA2 -0.098 3.862 3.960 0.000 0.000 0.212 29 G HA3 -0.098 3.862 3.960 0.000 0.000 0.212 29 G C 1.309 176.194 174.900 -0.024 0.000 1.138 29 G CA 0.819 45.908 45.100 -0.019 0.000 0.782 29 G HN 0.414 nan 8.290 nan 0.000 0.535 30 S N -1.196 114.483 115.700 -0.034 0.000 2.617 30 S HA 0.180 4.650 4.470 0.000 0.000 0.278 30 S C 0.217 174.802 174.600 -0.024 0.000 1.082 30 S CA -0.460 57.722 58.200 -0.031 0.000 1.228 30 S CB 0.623 63.797 63.200 -0.043 0.000 1.130 30 S HN 0.285 nan 8.310 nan 0.000 0.621 31 N N 1.694 120.376 118.700 -0.029 0.000 2.405 31 N HA 0.375 5.115 4.740 0.000 0.000 0.285 31 N C -0.673 174.833 175.510 -0.007 0.000 1.262 31 N CA -0.250 52.786 53.050 -0.024 0.000 0.773 31 N CB 1.591 40.058 38.487 -0.035 0.000 1.490 31 N HN 0.248 nan 8.380 nan 0.000 0.486 32 T N -1.953 112.607 114.554 0.010 0.000 2.860 32 T HA 0.440 4.790 4.350 0.000 0.000 0.299 32 T C 0.261 175.008 174.700 0.079 0.000 1.045 32 T CA -0.438 61.690 62.100 0.046 0.000 1.071 32 T CB 0.523 69.424 68.868 0.053 0.000 0.985 32 T HN 0.109 nan 8.240 nan 0.000 0.537 33 V N 1.884 121.856 119.914 0.097 0.000 2.581 33 V HA 0.572 4.692 4.120 0.000 0.000 0.303 33 V C 0.173 176.334 176.094 0.113 0.000 1.041 33 V CA -0.749 61.597 62.300 0.077 0.000 0.907 33 V CB 2.059 33.891 31.823 0.015 0.000 0.994 33 V HN 1.116 nan 8.190 nan 0.000 0.442 34 S N 2.509 118.267 115.700 0.096 0.000 2.503 34 S HA 0.634 5.104 4.470 0.000 0.000 0.301 34 S C -1.439 173.080 174.600 -0.135 0.000 1.087 34 S CA -0.498 57.747 58.200 0.075 0.000 1.042 34 S CB 1.192 64.501 63.200 0.182 0.000 1.043 34 S HN 0.599 nan 8.310 nan 0.000 0.489 35 W N 2.046 123.279 121.300 -0.113 0.000 2.529 35 W HA 0.564 5.224 4.660 0.000 0.000 0.321 35 W C -1.086 175.235 176.519 -0.329 0.000 1.047 35 W CA -0.526 56.801 57.345 -0.030 0.000 1.216 35 W CB 0.711 30.208 29.460 0.062 0.000 1.357 35 W HN 0.556 nan 8.180 nan 0.000 0.489 36 Y N 1.676 122.243 120.300 0.445 0.000 2.364 36 Y HA 0.297 4.847 4.550 0.000 0.000 0.340 36 Y C 0.239 176.299 175.900 0.267 0.000 0.975 36 Y CA -1.227 57.050 58.100 0.295 0.000 1.089 36 Y CB 1.648 40.249 38.460 0.236 0.000 1.192 36 Y HN 0.307 nan 8.280 nan 0.000 0.454 37 Q N 3.555 123.456 119.800 0.169 0.000 2.257 37 Q HA 0.320 4.660 4.340 0.000 0.000 0.255 37 Q C -1.261 174.678 176.000 -0.102 0.000 0.920 37 Q CA -0.730 54.983 55.803 -0.149 0.000 0.927 37 Q CB 1.410 30.009 28.738 -0.233 0.000 1.229 37 Q HN 0.788 nan 8.270 nan 0.000 0.433 38 Q N 3.048 122.752 119.800 -0.160 0.000 2.330 38 Q HA 0.417 4.757 4.340 0.000 0.000 0.269 38 Q C -1.539 174.404 176.000 -0.095 0.000 1.022 38 Q CA -0.701 55.067 55.803 -0.058 0.000 0.796 38 Q CB 2.066 30.840 28.738 0.060 0.000 1.271 38 Q HN 0.560 nan 8.270 nan 0.000 0.450 39 V N 6.340 126.212 119.914 -0.070 0.000 2.583 39 V HA 0.260 4.380 4.120 0.000 0.000 0.287 39 V C -1.984 174.087 176.094 -0.037 0.000 1.051 39 V CA -1.399 60.867 62.300 -0.056 0.000 1.010 39 V CB 1.025 32.818 31.823 -0.050 0.000 0.988 39 V HN 0.798 nan 8.190 nan 0.000 0.478 40 P HA 0.002 nan 4.420 nan 0.000 0.258 40 P C 0.747 178.034 177.300 -0.021 0.000 1.172 40 P CA 1.162 64.255 63.100 -0.012 0.000 0.762 40 P CB 0.204 31.898 31.700 -0.012 0.000 0.764 41 G N 2.170 110.957 108.800 -0.021 0.000 2.283 41 G HA2 -0.211 3.749 3.960 0.000 0.000 0.280 41 G HA3 -0.211 3.749 3.960 0.000 0.000 0.280 41 G C 0.242 175.119 174.900 -0.038 0.000 1.029 41 G CA 0.575 45.657 45.100 -0.030 0.000 0.840 41 G HN 0.941 nan 8.290 nan 0.000 0.505 42 T N -3.611 110.916 114.554 -0.045 0.000 2.831 42 T HA 0.869 5.219 4.350 0.000 0.000 0.287 42 T C 0.325 174.988 174.700 -0.061 0.000 1.070 42 T CA 0.293 62.365 62.100 -0.048 0.000 1.010 42 T CB 1.864 70.707 68.868 -0.041 0.000 1.264 42 T HN 1.736 nan 8.240 nan 0.000 0.532 43 A N 1.650 124.434 122.820 -0.060 0.000 2.388 43 A HA 0.657 4.977 4.320 0.000 0.000 0.257 43 A C -2.330 175.216 177.584 -0.062 0.000 1.095 43 A CA -1.221 50.772 52.037 -0.073 0.000 0.791 43 A CB -0.984 17.977 19.000 -0.066 0.000 1.029 43 A HN 0.733 nan 8.150 nan 0.000 0.489 44 P HA 0.273 nan 4.420 nan 0.000 0.272 44 P C -0.498 176.820 177.300 0.030 0.000 1.223 44 P CA -0.141 62.942 63.100 -0.029 0.000 0.784 44 P CB 0.513 32.167 31.700 -0.078 0.000 0.923 45 K N 1.442 121.881 120.400 0.065 0.000 2.207 45 K HA 0.423 4.743 4.320 0.000 0.000 0.255 45 K C -0.856 175.813 176.600 0.114 0.000 0.941 45 K CA -1.012 55.309 56.287 0.057 0.000 0.825 45 K CB 0.825 33.316 32.500 -0.015 0.000 1.119 45 K HN 0.239 nan 8.250 nan 0.000 0.430 46 L N 5.346 126.612 121.223 0.071 0.000 2.410 46 L HA 0.130 4.470 4.340 0.000 0.000 0.273 46 L C -0.108 176.673 176.870 -0.148 0.000 1.144 46 L CA 0.699 55.479 54.840 -0.100 0.000 0.863 46 L CB 0.316 42.331 42.059 -0.074 0.000 1.140 46 L HN 0.857 nan 8.230 nan 0.000 0.463 47 L N 4.942 126.048 121.223 -0.194 0.000 2.433 47 L HA 0.320 4.660 4.340 0.000 0.000 0.200 47 L C 0.046 176.901 176.870 -0.024 0.000 1.059 47 L CA 0.109 54.863 54.840 -0.144 0.000 0.835 47 L CB 0.317 42.284 42.059 -0.152 0.000 1.076 47 L HN 0.463 nan 8.230 nan 0.000 0.481 48 I N -0.661 119.933 120.570 0.040 0.000 2.647 48 I HA 0.312 4.482 4.170 0.000 0.000 0.295 48 I C -1.246 175.011 176.117 0.234 0.000 1.078 48 I CA -0.610 60.800 61.300 0.184 0.000 1.048 48 I CB 1.968 40.127 38.000 0.265 0.000 1.239 48 I HN -0.015 nan 8.210 nan 0.000 0.421 49 Y N 0.985 121.309 120.300 0.040 0.000 2.588 49 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 49 Y C 0.450 176.396 175.900 0.077 0.000 1.065 49 Y CA -1.656 56.476 58.100 0.053 0.000 1.038 49 Y CB 1.181 39.660 38.460 0.031 0.000 1.297 49 Y HN 0.788 nan 8.280 nan 0.000 0.467 50 G N 2.541 111.330 108.800 -0.018 0.000 2.249 50 G HA2 -0.319 3.641 3.960 0.000 0.000 0.273 50 G HA3 -0.319 3.641 3.960 0.000 0.000 0.273 50 G C -0.223 174.642 174.900 -0.058 0.000 1.036 50 G CA 0.293 45.323 45.100 -0.118 0.000 0.824 50 G HN 1.236 nan 8.290 nan 0.000 0.504 51 N N -0.607 118.123 118.700 0.050 0.000 2.648 51 N HA -0.205 4.535 4.740 0.000 0.000 0.265 51 N C 0.955 176.490 175.510 0.041 0.000 1.100 51 N CA 2.361 55.464 53.050 0.087 0.000 0.715 51 N CB -1.362 37.154 38.487 0.049 0.000 0.881 51 N HN 2.008 nan 8.380 nan 0.000 0.548 52 N N -3.304 115.431 118.700 0.058 0.000 2.993 52 N HA -0.205 4.535 4.740 0.000 0.000 0.207 52 N C -1.144 174.346 175.510 -0.034 0.000 0.916 52 N CA 1.264 54.332 53.050 0.031 0.000 1.033 52 N CB -0.944 37.556 38.487 0.021 0.000 1.028 52 N HN 0.344 nan 8.380 nan 0.000 0.565 53 E N 1.515 121.600 120.200 -0.192 0.000 2.351 53 E HA 0.133 4.483 4.350 0.000 0.000 0.266 53 E C 0.267 176.899 176.600 0.053 0.000 1.031 53 E CA 0.058 56.327 56.400 -0.219 0.000 0.911 53 E CB 0.334 29.623 29.700 -0.685 0.000 0.986 53 E HN 0.389 nan 8.360 nan 0.000 0.446 54 R N 4.151 124.735 120.500 0.140 0.000 2.389 54 R HA 0.219 4.559 4.340 0.000 0.000 0.295 54 R C -1.920 174.536 176.300 0.260 0.000 1.075 54 R CA -1.474 54.744 56.100 0.196 0.000 1.005 54 R CB 0.050 30.431 30.300 0.135 0.000 0.987 54 R HN 0.304 nan 8.270 nan 0.000 0.452 55 P HA -0.030 nan 4.420 nan 0.000 0.274 55 P C -0.400 176.933 177.300 0.054 0.000 1.231 55 P CA -0.442 62.704 63.100 0.078 0.000 0.790 55 P CB 0.957 32.588 31.700 -0.114 0.000 0.951 56 S N 1.580 117.303 115.700 0.039 0.000 2.885 56 S HA 0.209 4.679 4.470 0.000 0.000 0.334 56 S C 1.205 175.820 174.600 0.025 0.000 1.224 56 S CA 0.883 59.104 58.200 0.036 0.000 1.080 56 S CB -1.889 61.325 63.200 0.024 0.000 0.801 56 S HN 0.991 nan 8.310 nan 0.000 0.510 57 G N 2.865 111.688 108.800 0.039 0.000 2.131 57 G HA2 -0.175 3.785 3.960 0.000 0.000 0.201 57 G HA3 -0.175 3.785 3.960 0.000 0.000 0.201 57 G C -0.179 174.750 174.900 0.047 0.000 1.000 57 G CA -0.157 44.966 45.100 0.038 0.000 0.680 57 G HN 1.139 nan 8.290 nan 0.000 0.514 58 V N 1.590 121.543 119.914 0.065 0.000 2.370 58 V HA 0.485 4.605 4.120 0.000 0.000 0.283 58 V C -1.383 174.822 176.094 0.185 0.000 1.023 58 V CA -1.653 60.707 62.300 0.100 0.000 0.857 58 V CB 1.555 33.406 31.823 0.046 0.000 0.985 58 V HN 0.175 nan 8.190 nan 0.000 0.443 59 P HA 0.080 nan 4.420 nan 0.000 0.268 59 P C 0.158 177.578 177.300 0.200 0.000 1.208 59 P CA -0.150 63.072 63.100 0.203 0.000 0.777 59 P CB 0.473 32.278 31.700 0.175 0.000 0.875 60 D N 1.569 122.021 120.400 0.087 0.000 2.363 60 D HA -0.107 4.533 4.640 0.000 0.000 0.226 60 D C 1.140 177.435 176.300 -0.007 0.000 1.020 60 D CA 0.432 54.466 54.000 0.056 0.000 0.892 60 D CB -0.451 40.366 40.800 0.028 0.000 0.900 60 D HN 0.444 nan 8.370 nan 0.000 0.531 61 R N -0.435 120.011 120.500 -0.090 0.000 2.235 61 R HA 0.059 4.399 4.340 0.000 0.000 0.213 61 R C -0.052 176.062 176.300 -0.310 0.000 1.059 61 R CA 0.141 56.098 56.100 -0.238 0.000 0.997 61 R CB -0.596 29.496 30.300 -0.346 0.000 0.884 61 R HN 0.025 nan 8.270 nan 0.000 0.462 62 F N 2.281 122.205 119.950 -0.043 0.000 2.424 62 F HA 0.282 4.809 4.527 0.000 0.000 0.356 62 F C 0.584 176.341 175.800 -0.072 0.000 1.110 62 F CA -0.286 57.672 58.000 -0.069 0.000 1.161 62 F CB 1.429 40.410 39.000 -0.031 0.000 1.115 62 F HN 0.059 nan 8.300 nan 0.000 0.507 63 S N 2.005 117.730 115.700 0.042 0.000 2.579 63 S HA 0.946 5.416 4.470 0.000 0.000 0.272 63 S C -0.743 173.807 174.600 -0.084 0.000 1.141 63 S CA -0.565 57.630 58.200 -0.007 0.000 0.843 63 S CB 1.879 65.063 63.200 -0.026 0.000 1.122 63 S HN 0.934 nan 8.310 nan 0.000 0.468 64 G N 0.403 109.176 108.800 -0.044 0.000 2.642 64 G HA2 0.759 4.719 3.960 0.000 0.000 0.293 64 G HA3 0.759 4.719 3.960 0.000 0.000 0.293 64 G C -0.890 174.035 174.900 0.041 0.000 1.341 64 G CA -0.404 44.671 45.100 -0.042 0.000 0.916 64 G HN 1.669 nan 8.290 nan 0.000 0.474 65 S N -0.239 115.514 115.700 0.089 0.000 2.588 65 S HA 0.800 5.270 4.470 0.000 0.000 0.275 65 S C -1.276 173.411 174.600 0.144 0.000 1.130 65 S CA -0.912 57.343 58.200 0.090 0.000 0.855 65 S CB 2.723 65.954 63.200 0.052 0.000 1.116 65 S HN 0.643 nan 8.310 nan 0.000 0.472 66 K N 1.380 121.843 120.400 0.106 0.000 2.471 66 K HA 0.578 4.898 4.320 0.000 0.000 0.252 66 K C -1.476 175.163 176.600 0.064 0.000 0.938 66 K CA -0.263 56.084 56.287 0.100 0.000 0.796 66 K CB 1.862 34.414 32.500 0.087 0.000 1.161 66 K HN 1.045 nan 8.250 nan 0.000 0.425 67 S N 2.328 118.063 115.700 0.059 0.000 2.546 67 S HA 0.760 5.230 4.470 0.000 0.000 0.272 67 S C 0.055 174.676 174.600 0.036 0.000 1.140 67 S CA 0.106 58.330 58.200 0.040 0.000 0.920 67 S CB 1.600 64.820 63.200 0.033 0.000 1.083 67 S HN 1.158 nan 8.310 nan 0.000 0.476 68 A N 2.623 125.458 122.820 0.025 0.000 5.479 68 A HA -0.207 4.113 4.320 0.000 0.000 0.301 68 A C 1.304 178.900 177.584 0.021 0.000 1.961 68 A CA 1.728 53.778 52.037 0.020 0.000 0.716 68 A CB -2.451 16.561 19.000 0.021 0.000 1.266 68 A HN 2.495 nan 8.150 nan 0.000 0.372 69 T N -1.571 112.996 114.554 0.022 0.000 3.176 69 T HA 0.565 4.915 4.350 0.000 0.000 0.263 69 T C 0.299 175.020 174.700 0.034 0.000 1.021 69 T CA 1.091 63.203 62.100 0.020 0.000 0.905 69 T CB -0.907 67.968 68.868 0.012 0.000 1.057 69 T HN 2.013 nan 8.240 nan 0.000 0.558 70 S N 0.229 115.958 115.700 0.049 0.000 2.599 70 S HA 0.935 5.405 4.470 0.000 0.000 0.294 70 S C -0.445 174.216 174.600 0.103 0.000 1.094 70 S CA -0.901 57.343 58.200 0.073 0.000 0.931 70 S CB 1.927 65.172 63.200 0.075 0.000 1.093 70 S HN 0.639 nan 8.310 nan 0.000 0.488 71 A N 0.496 123.411 122.820 0.158 0.000 2.437 71 A HA 0.962 5.282 4.320 0.000 0.000 0.288 71 A C -0.507 177.284 177.584 0.344 0.000 1.201 71 A CA -0.917 51.269 52.037 0.249 0.000 0.795 71 A CB 1.622 20.800 19.000 0.296 0.000 1.359 71 A HN 1.225 nan 8.150 nan 0.000 0.435 72 S N -0.753 115.184 115.700 0.395 0.000 2.584 72 S HA 0.495 4.965 4.470 0.000 0.000 0.280 72 S C -1.902 172.607 174.600 -0.150 0.000 1.162 72 S CA -0.437 57.874 58.200 0.185 0.000 0.951 72 S CB 0.880 64.123 63.200 0.072 0.000 1.108 72 S HN 1.243 nan 8.310 nan 0.000 0.464 73 L N 4.502 125.317 121.223 -0.679 0.000 2.334 73 L HA 0.896 5.236 4.340 0.000 0.000 0.277 73 L C -0.161 176.408 176.870 -0.503 0.000 1.075 73 L CA 0.035 54.242 54.840 -1.056 0.000 0.804 73 L CB 1.249 42.271 42.059 -1.727 0.000 1.174 73 L HN 0.796 nan 8.230 nan 0.000 0.438 74 A N 6.762 129.368 122.820 -0.357 0.000 2.363 74 A HA 0.644 4.964 4.320 0.000 0.000 0.296 74 A C -0.824 176.637 177.584 -0.206 0.000 1.237 74 A CA -0.376 51.525 52.037 -0.227 0.000 0.773 74 A CB 0.096 19.003 19.000 -0.155 0.000 1.153 74 A HN 0.626 nan 8.150 nan 0.000 0.473 75 I N 3.407 123.836 120.570 -0.234 0.000 2.330 75 I HA 0.240 4.410 4.170 0.000 0.000 0.286 75 I C 0.613 176.564 176.117 -0.277 0.000 1.025 75 I CA -0.268 60.850 61.300 -0.305 0.000 1.197 75 I CB 1.424 39.243 38.000 -0.300 0.000 1.358 75 I HN 0.657 nan 8.210 nan 0.000 0.467 76 S N 3.670 119.197 115.700 -0.287 0.000 2.646 76 S HA 0.626 5.096 4.470 0.000 0.000 0.276 76 S C 0.838 175.311 174.600 -0.211 0.000 1.222 76 S CA -0.171 57.906 58.200 -0.205 0.000 1.014 76 S CB 1.606 64.710 63.200 -0.160 0.000 0.991 76 S HN 1.067 nan 8.310 nan 0.000 0.533 77 G N 0.624 109.339 108.800 -0.143 0.000 2.370 77 G HA2 -0.193 3.767 3.960 0.000 0.000 0.293 77 G HA3 -0.193 3.767 3.960 0.000 0.000 0.293 77 G C -0.289 174.536 174.900 -0.125 0.000 0.992 77 G CA -0.100 44.930 45.100 -0.117 0.000 1.247 77 G HN 1.012 nan 8.290 nan 0.000 0.505 78 L N 0.243 121.402 121.223 -0.107 0.000 2.559 78 L HA 0.295 4.635 4.340 0.000 0.000 0.274 78 L C 0.733 177.569 176.870 -0.056 0.000 1.205 78 L CA 0.914 55.701 54.840 -0.089 0.000 0.907 78 L CB 0.359 42.382 42.059 -0.061 0.000 1.153 78 L HN 0.636 nan 8.230 nan 0.000 0.490 79 Q N 1.699 121.474 119.800 -0.042 0.000 2.572 79 Q HA 0.356 4.696 4.340 0.000 0.000 0.284 79 Q C 0.950 176.958 176.000 0.012 0.000 1.091 79 Q CA -0.000 55.793 55.803 -0.017 0.000 0.840 79 Q CB 1.678 30.404 28.738 -0.020 0.000 1.433 79 Q HN 0.745 nan 8.270 nan 0.000 0.471 80 S N -0.262 115.443 115.700 0.008 0.000 2.357 80 S HA -0.153 4.317 4.470 0.000 0.000 0.221 80 S C 1.230 175.847 174.600 0.028 0.000 1.031 80 S CA 1.459 59.662 58.200 0.006 0.000 0.982 80 S CB -0.220 62.968 63.200 -0.020 0.000 0.853 80 S HN 0.584 nan 8.310 nan 0.000 0.458 81 E N 1.628 121.852 120.200 0.039 0.000 2.401 81 E HA -0.043 4.307 4.350 0.000 0.000 0.199 81 E C 1.196 177.862 176.600 0.110 0.000 1.023 81 E CA 0.934 57.368 56.400 0.056 0.000 0.859 81 E CB -0.284 29.451 29.700 0.059 0.000 0.780 81 E HN 0.543 nan 8.360 nan 0.000 0.523 82 D N 0.793 121.281 120.400 0.146 0.000 2.312 82 D HA -0.102 4.538 4.640 0.000 0.000 0.211 82 D C 0.309 176.773 176.300 0.273 0.000 0.964 82 D CA 0.448 54.601 54.000 0.255 0.000 0.877 82 D CB -0.069 40.850 40.800 0.199 0.000 0.924 82 D HN 0.289 nan 8.370 nan 0.000 0.515 83 E N 0.447 120.744 120.200 0.161 0.000 2.220 83 E HA 0.317 4.667 4.350 0.000 0.000 0.272 83 E C -0.561 176.105 176.600 0.110 0.000 1.099 83 E CA -0.316 56.174 56.400 0.150 0.000 0.907 83 E CB 0.333 30.089 29.700 0.093 0.000 1.022 83 E HN 0.087 nan 8.360 nan 0.000 0.428 84 A N 4.550 127.448 122.820 0.130 0.000 2.573 84 A HA 0.370 4.690 4.320 0.000 0.000 0.310 84 A C -1.598 175.951 177.584 -0.058 0.000 1.142 84 A CA -0.897 51.115 52.037 -0.043 0.000 0.620 84 A CB 0.995 19.869 19.000 -0.210 0.000 1.382 84 A HN 0.588 nan 8.150 nan 0.000 0.545 85 D N -0.046 120.258 120.400 -0.159 0.000 2.163 85 D HA 0.627 5.268 4.640 0.000 0.000 0.248 85 D C -1.596 174.540 176.300 -0.272 0.000 1.035 85 D CA 0.655 54.594 54.000 -0.102 0.000 0.872 85 D CB 0.978 41.770 40.800 -0.012 0.000 1.183 85 D HN 0.331 nan 8.370 nan 0.000 0.445 86 Y N 0.996 121.286 120.300 -0.016 0.000 2.350 86 Y HA 0.371 4.921 4.550 0.000 0.000 0.338 86 Y C -0.564 175.338 175.900 0.003 0.000 0.961 86 Y CA -0.848 57.327 58.100 0.126 0.000 1.100 86 Y CB 1.185 39.764 38.460 0.197 0.000 1.179 86 Y HN 0.246 nan 8.280 nan 0.000 0.454 87 Y N 1.972 122.544 120.300 0.454 0.000 2.377 87 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 87 Y C 0.259 176.353 175.900 0.324 0.000 1.011 87 Y CA -1.219 57.106 58.100 0.374 0.000 1.093 87 Y CB 1.291 39.928 38.460 0.295 0.000 1.201 87 Y HN 0.728 nan 8.280 nan 0.000 0.455 88 c N 0.863 119.509 118.600 0.077 0.000 2.358 88 c HA 1.016 5.586 4.570 0.000 0.000 0.354 88 c C 0.005 174.065 174.090 -0.050 0.000 1.183 88 c CA -0.731 55.296 56.329 -0.504 0.000 2.150 88 c CB 0.331 42.127 42.510 -1.191 0.000 2.361 88 c HN 1.011 nan 8.230 nan 0.000 0.535 89 A N 1.127 123.896 122.820 -0.085 0.000 2.572 89 A HA 1.018 5.338 4.320 0.000 0.000 0.295 89 A C -0.667 177.068 177.584 0.251 0.000 1.072 89 A CA 0.092 52.156 52.037 0.046 0.000 0.691 89 A CB 1.301 20.143 19.000 -0.264 0.000 1.291 89 A HN 2.596 nan 8.150 nan 0.000 0.404 90 A N 0.784 123.757 122.820 0.254 0.000 2.594 90 A HA 0.677 4.997 4.320 0.000 0.000 0.295 90 A C -1.098 176.048 177.584 -0.729 0.000 1.071 90 A CA -0.392 51.585 52.037 -0.101 0.000 0.685 90 A CB 0.789 19.721 19.000 -0.113 0.000 1.285 90 A HN 1.599 nan 8.150 nan 0.000 0.405 91 W N 2.075 122.523 121.300 -1.420 0.000 2.184 91 W HA 0.471 5.131 4.660 -0.000 0.000 0.338 91 W C -1.383 174.680 176.519 -0.759 0.000 1.257 91 W CA 0.638 57.177 57.345 -1.344 0.000 1.243 91 W CB 1.123 29.868 29.460 -1.190 0.000 1.122 91 W HN 0.746 nan 8.180 nan 0.000 0.585 92 D N 2.919 122.321 120.400 -1.662 0.000 2.649 92 D HA 0.101 4.741 4.640 0.000 0.000 0.249 92 D C -0.209 175.292 176.300 -1.333 0.000 1.112 92 D CA -0.276 52.952 54.000 -1.288 0.000 0.850 92 D CB 1.682 41.524 40.800 -1.597 0.000 1.399 92 D HN 0.274 nan 8.370 nan 0.000 0.503 93 D N 1.250 121.263 120.400 -0.645 0.000 2.350 93 D HA 0.012 4.652 4.640 0.000 0.000 0.213 93 D C 1.674 177.794 176.300 -0.299 0.000 1.031 93 D CA 0.298 54.084 54.000 -0.357 0.000 0.861 93 D CB 0.416 41.150 40.800 -0.111 0.000 0.926 93 D HN 0.226 nan 8.370 nan 0.000 0.520 94 S N 0.495 115.992 115.700 -0.339 0.000 2.400 94 S HA -0.023 4.447 4.470 0.000 0.000 0.232 94 S C 0.489 175.071 174.600 -0.030 0.000 1.025 94 S CA 0.738 58.868 58.200 -0.116 0.000 0.993 94 S CB -0.461 62.756 63.200 0.028 0.000 0.808 94 S HN 0.481 nan 8.310 nan 0.000 0.478 95 F N -5.128 114.130 119.950 -1.154 0.000 2.183 95 F HA 0.024 4.551 4.527 -0.000 0.000 0.318 95 F C -1.076 174.159 175.800 -0.943 0.000 0.965 95 F CA -2.128 55.414 58.000 -0.762 0.000 0.912 95 F CB -1.108 37.689 39.000 -0.338 0.000 4.134 95 F HN -0.015 nan 8.300 nan 0.000 0.138 96 W N 1.161 122.426 121.300 -0.058 0.000 2.448 96 W HA 0.746 5.406 4.660 0.000 0.000 0.339 96 W C -0.717 175.833 176.519 0.052 0.000 1.124 96 W CA -0.778 56.559 57.345 -0.013 0.000 1.262 96 W CB 1.812 31.305 29.460 0.055 0.000 1.251 96 W HN 0.485 nan 8.180 nan 0.000 0.597 97 V N 3.968 124.052 119.914 0.283 0.000 2.686 97 V HA 0.385 4.505 4.120 0.000 0.000 0.306 97 V C -0.707 175.422 176.094 0.057 0.000 1.065 97 V CA -1.200 61.221 62.300 0.203 0.000 0.894 97 V CB 1.127 33.058 31.823 0.179 0.000 1.004 97 V HN 0.265 nan 8.190 nan 0.000 0.424 98 F N 1.854 121.908 119.950 0.174 0.000 2.397 98 F HA 0.708 5.235 4.527 0.000 0.000 0.331 98 F C 1.261 177.147 175.800 0.143 0.000 1.090 98 F CA 0.038 58.116 58.000 0.130 0.000 1.065 98 F CB 1.398 40.414 39.000 0.027 0.000 1.184 98 F HN 0.635 nan 8.300 nan 0.000 0.499 99 G N 0.518 109.536 108.800 0.364 0.000 2.651 99 G HA2 0.342 4.302 3.960 0.000 0.000 0.260 99 G HA3 0.342 4.302 3.960 0.000 0.000 0.260 99 G C 1.037 176.138 174.900 0.334 0.000 1.216 99 G CA -0.249 45.009 45.100 0.264 0.000 0.913 99 G HN 0.913 nan 8.290 nan 0.000 0.535 100 G N -1.144 107.780 108.800 0.206 0.000 2.471 100 G HA2 0.423 4.383 3.960 0.000 0.000 0.219 100 G HA3 0.423 4.383 3.960 0.000 0.000 0.219 100 G C 1.058 176.039 174.900 0.135 0.000 1.125 100 G CA 1.033 46.245 45.100 0.186 0.000 0.775 100 G HN 2.056 nan 8.290 nan 0.000 0.548 101 G N -1.495 107.246 108.800 -0.097 0.000 2.719 101 G HA2 0.332 4.292 3.960 0.000 0.000 0.686 101 G HA3 0.332 4.292 3.960 0.000 0.000 0.686 101 G C -0.233 174.522 174.900 -0.241 0.000 1.201 101 G CA 0.030 44.704 45.100 -0.709 0.000 0.768 101 G HN 1.366 nan 8.290 nan 0.000 0.629 102 T N -1.149 113.314 114.554 -0.152 0.000 2.876 102 T HA 0.753 5.103 4.350 0.000 0.000 0.289 102 T C -0.183 174.546 174.700 0.049 0.000 1.014 102 T CA -0.836 61.268 62.100 0.006 0.000 0.986 102 T CB 1.895 70.816 68.868 0.088 0.000 1.021 102 T HN 0.725 nan 8.240 nan 0.000 0.458 103 K N 2.253 122.689 120.400 0.059 0.000 2.276 103 K HA 0.543 4.863 4.320 0.000 0.000 0.285 103 K C -0.960 175.714 176.600 0.123 0.000 1.062 103 K CA -0.890 55.449 56.287 0.085 0.000 0.918 103 K CB 1.120 33.661 32.500 0.068 0.000 1.055 103 K HN 0.435 nan 8.250 nan 0.000 0.477 104 L N 2.783 124.112 121.223 0.177 0.000 2.325 104 L HA 0.370 4.710 4.340 0.000 0.000 0.281 104 L C -0.470 176.495 176.870 0.158 0.000 1.004 104 L CA 0.329 55.279 54.840 0.183 0.000 0.823 104 L CB 1.711 43.944 42.059 0.288 0.000 1.236 104 L HN 0.631 nan 8.230 nan 0.000 0.415 105 T N 4.057 118.684 114.554 0.122 0.000 2.688 105 T HA 0.769 5.119 4.350 0.000 0.000 0.249 105 T C -0.728 174.035 174.700 0.106 0.000 0.944 105 T CA -0.546 61.629 62.100 0.125 0.000 1.058 105 T CB 0.964 69.910 68.868 0.129 0.000 1.673 105 T HN 0.472 nan 8.240 nan 0.000 0.565 106 L N -1.595 119.681 121.223 0.088 0.000 2.801 106 L HA 0.589 4.929 4.340 0.000 0.000 0.264 106 L C 0.798 177.725 176.870 0.096 0.000 1.086 106 L CA -0.793 54.113 54.840 0.110 0.000 0.920 106 L CB 1.203 43.309 42.059 0.080 0.000 1.529 106 L HN 0.869 nan 8.230 nan 0.000 0.399 107 G N 0.332 109.199 108.800 0.113 0.000 2.168 107 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 107 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 107 G C 0.089 175.039 174.900 0.084 0.000 0.997 107 G CA 0.228 45.382 45.100 0.089 0.000 0.708 107 G HN 0.551 nan 8.290 nan 0.000 0.520 108 Q N 0.730 120.596 119.800 0.109 0.000 2.327 108 Q HA 0.388 4.728 4.340 0.000 0.000 0.254 108 Q C -1.886 174.147 176.000 0.054 0.000 0.952 108 Q CA -1.373 54.418 55.803 -0.020 0.000 0.884 108 Q CB 0.866 29.436 28.738 -0.280 0.000 1.224 108 Q HN 0.323 nan 8.270 nan 0.000 0.422 109 P HA 0.007 nan 4.420 nan 0.000 0.271 109 P C -0.596 176.800 177.300 0.159 0.000 1.218 109 P CA -0.077 63.065 63.100 0.070 0.000 0.780 109 P CB 0.806 32.522 31.700 0.026 0.000 0.901 110 K N 1.199 121.740 120.400 0.235 0.000 2.187 110 K HA 0.503 4.823 4.320 0.000 0.000 0.247 110 K C -0.567 176.192 176.600 0.265 0.000 1.019 110 K CA -0.395 56.092 56.287 0.334 0.000 0.893 110 K CB 0.222 32.854 32.500 0.220 0.000 1.025 110 K HN 0.631 nan 8.250 nan 0.000 0.500 111 A N 0.942 123.966 122.820 0.339 0.000 2.547 111 A HA 0.585 4.905 4.320 0.000 0.000 0.297 111 A C -1.322 176.427 177.584 0.274 0.000 1.056 111 A CA -0.648 51.538 52.037 0.249 0.000 0.688 111 A CB 1.391 20.507 19.000 0.195 0.000 1.282 111 A HN 0.769 nan 8.150 nan 0.000 0.400 112 A N 3.056 125.986 122.820 0.183 0.000 2.477 112 A HA 0.629 4.949 4.320 0.000 0.000 0.246 112 A C -2.292 175.347 177.584 0.091 0.000 1.078 112 A CA -1.004 51.119 52.037 0.143 0.000 0.770 112 A CB -0.488 18.566 19.000 0.090 0.000 1.011 112 A HN 0.528 nan 8.150 nan 0.000 0.494 113 P HA 0.188 nan 4.420 nan 0.000 0.282 113 P C -0.565 176.729 177.300 -0.011 0.000 1.262 113 P CA -0.087 63.004 63.100 -0.016 0.000 0.773 113 P CB 0.882 32.387 31.700 -0.324 0.000 0.879 114 S N 2.007 117.728 115.700 0.035 0.000 2.528 114 S HA 0.321 4.791 4.470 0.000 0.000 0.277 114 S C 0.331 174.916 174.600 -0.025 0.000 1.297 114 S CA -0.550 57.653 58.200 0.005 0.000 1.052 114 S CB 0.507 63.721 63.200 0.023 0.000 0.917 114 S HN 0.264 nan 8.310 nan 0.000 0.492 115 V N 3.467 123.344 119.914 -0.061 0.000 2.487 115 V HA 0.473 4.593 4.120 0.000 0.000 0.298 115 V C -0.020 176.007 176.094 -0.112 0.000 1.028 115 V CA -0.569 61.674 62.300 -0.096 0.000 0.860 115 V CB 1.940 33.682 31.823 -0.135 0.000 0.991 115 V HN 0.952 nan 8.190 nan 0.000 0.427 116 T N 5.937 120.418 114.554 -0.121 0.000 2.829 116 T HA 0.700 5.050 4.350 0.000 0.000 0.280 116 T C -0.916 173.646 174.700 -0.230 0.000 0.999 116 T CA -0.352 61.627 62.100 -0.201 0.000 0.983 116 T CB 1.616 70.374 68.868 -0.183 0.000 0.968 116 T HN 0.444 nan 8.240 nan 0.000 0.446 117 L N 3.772 124.803 121.223 -0.319 0.000 2.457 117 L HA 0.626 4.966 4.340 0.000 0.000 0.266 117 L C -1.681 175.042 176.870 -0.245 0.000 0.979 117 L CA -0.540 54.178 54.840 -0.203 0.000 0.857 117 L CB 0.270 42.243 42.059 -0.143 0.000 1.213 117 L HN 0.503 nan 8.230 nan 0.000 0.418 118 F N 6.106 126.054 119.950 -0.002 0.000 2.371 118 F HA 0.726 5.253 4.527 0.000 0.000 0.329 118 F C -1.794 173.972 175.800 -0.057 0.000 1.107 118 F CA -1.364 56.628 58.000 -0.014 0.000 1.137 118 F CB 0.768 39.756 39.000 -0.020 0.000 1.214 118 F HN 0.399 nan 8.300 nan 0.000 0.536 119 P HA 0.401 nan 4.420 nan 0.000 0.285 119 P C -2.762 174.418 177.300 -0.200 0.000 1.285 119 P CA -2.075 60.895 63.100 -0.216 0.000 0.854 119 P CB 0.743 32.350 31.700 -0.155 0.000 1.180 120 P HA 0.079 nan 4.420 nan 0.000 0.270 120 P C -0.138 177.089 177.300 -0.122 0.000 1.227 120 P CA 0.209 63.157 63.100 -0.253 0.000 0.788 120 P CB 0.062 31.555 31.700 -0.344 0.000 0.926 121 S N -1.080 114.572 115.700 -0.079 0.000 2.537 121 S HA 0.302 4.772 4.470 0.000 0.000 0.301 121 S C 1.202 175.790 174.600 -0.020 0.000 1.092 121 S CA -0.510 57.670 58.200 -0.033 0.000 1.048 121 S CB 1.359 64.537 63.200 -0.036 0.000 1.053 121 S HN 0.274 nan 8.310 nan 0.000 0.501 122 S N 1.720 117.425 115.700 0.008 0.000 2.406 122 S HA -0.286 4.184 4.470 0.000 0.000 0.242 122 S C 1.757 176.359 174.600 0.004 0.000 1.079 122 S CA 2.356 60.567 58.200 0.018 0.000 1.133 122 S CB -0.776 62.438 63.200 0.024 0.000 1.005 122 S HN 0.891 nan 8.310 nan 0.000 0.443 123 E N 0.353 120.549 120.200 -0.006 0.000 2.048 123 E HA -0.285 4.065 4.350 0.000 0.000 0.202 123 E C 2.244 178.832 176.600 -0.019 0.000 1.021 123 E CA 1.549 57.942 56.400 -0.013 0.000 0.825 123 E CB -0.350 29.338 29.700 -0.020 0.000 0.756 123 E HN 0.659 nan 8.360 nan 0.000 0.454 124 E N 0.777 120.958 120.200 -0.033 0.000 2.097 124 E HA -0.223 4.127 4.350 0.000 0.000 0.196 124 E C 2.211 178.791 176.600 -0.034 0.000 1.000 124 E CA 0.968 57.342 56.400 -0.043 0.000 0.804 124 E CB -0.047 29.613 29.700 -0.067 0.000 0.740 124 E HN 0.208 nan 8.360 nan 0.000 0.454 125 L N 0.338 121.547 121.223 -0.023 0.000 2.027 125 L HA -0.181 4.159 4.340 0.000 0.000 0.206 125 L C 2.786 179.662 176.870 0.011 0.000 1.074 125 L CA 1.115 55.956 54.840 0.002 0.000 0.745 125 L CB -0.468 41.610 42.059 0.031 0.000 0.898 125 L HN 0.163 nan 8.230 nan 0.000 0.433 126 Q N 0.921 120.726 119.800 0.009 0.000 2.291 126 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 126 Q C 1.731 177.732 176.000 0.002 0.000 0.976 126 Q CA 1.546 57.355 55.803 0.009 0.000 0.875 126 Q CB -0.221 28.522 28.738 0.008 0.000 0.927 126 Q HN 0.443 nan 8.270 nan 0.000 0.450 127 A N 0.122 122.938 122.820 -0.006 0.000 2.327 127 A HA 0.101 4.421 4.320 0.000 0.000 0.228 127 A C 0.465 178.043 177.584 -0.010 0.000 1.275 127 A CA 0.439 52.469 52.037 -0.011 0.000 0.875 127 A CB -0.710 18.278 19.000 -0.020 0.000 0.925 127 A HN 0.618 nan 8.150 nan 0.000 0.493 128 N N -0.740 117.958 118.700 -0.003 0.000 2.741 128 N HA -0.142 4.598 4.740 0.000 0.000 0.250 128 N C -0.964 174.542 175.510 -0.008 0.000 1.115 128 N CA 1.019 54.070 53.050 0.001 0.000 0.724 128 N CB -0.466 38.021 38.487 0.001 0.000 1.090 128 N HN 0.472 nan 8.380 nan 0.000 0.558 129 K N -0.279 120.110 120.400 -0.018 0.000 2.533 129 K HA 0.783 5.103 4.320 0.000 0.000 0.272 129 K C -1.110 175.458 176.600 -0.053 0.000 0.985 129 K CA -0.314 55.952 56.287 -0.035 0.000 0.876 129 K CB 2.188 34.661 32.500 -0.045 0.000 1.452 129 K HN 0.175 nan 8.250 nan 0.000 0.439 130 A N 0.655 123.428 122.820 -0.079 0.000 2.488 130 A HA 0.704 5.024 4.320 0.000 0.000 0.298 130 A C -1.247 176.237 177.584 -0.165 0.000 1.044 130 A CA -0.557 51.399 52.037 -0.134 0.000 0.693 130 A CB 1.539 20.463 19.000 -0.127 0.000 1.272 130 A HN 0.490 nan 8.150 nan 0.000 0.402 131 T N 2.777 117.219 114.554 -0.187 0.000 2.937 131 T HA 0.502 4.852 4.350 0.000 0.000 0.297 131 T C -0.579 174.024 174.700 -0.161 0.000 0.991 131 T CA -0.299 61.708 62.100 -0.155 0.000 0.990 131 T CB 0.830 69.656 68.868 -0.069 0.000 0.991 131 T HN 0.514 nan 8.240 nan 0.000 0.440 132 L N 2.904 124.019 121.223 -0.180 0.000 2.326 132 L HA 0.646 4.986 4.340 0.000 0.000 0.278 132 L C -0.390 176.559 176.870 0.133 0.000 1.092 132 L CA -0.914 53.900 54.840 -0.044 0.000 0.810 132 L CB 1.246 43.330 42.059 0.042 0.000 1.153 132 L HN 0.351 nan 8.230 nan 0.000 0.439 133 V N 2.668 122.696 119.914 0.191 0.000 2.378 133 V HA 0.219 4.339 4.120 0.000 0.000 0.288 133 V C -0.469 175.691 176.094 0.110 0.000 1.016 133 V CA -0.567 61.799 62.300 0.110 0.000 0.840 133 V CB 1.751 33.659 31.823 0.140 0.000 0.994 133 V HN 0.871 nan 8.190 nan 0.000 0.431 134 c N 7.778 126.386 118.600 0.014 0.000 2.281 134 c HA 0.683 5.253 4.570 0.000 0.000 0.323 134 c C -0.333 173.685 174.090 -0.119 0.000 1.270 134 c CA -0.596 55.691 56.329 -0.070 0.000 1.559 134 c CB -0.764 41.634 42.510 -0.186 0.000 2.239 134 c HN 0.840 nan 8.230 nan 0.000 0.488 135 L N 7.292 128.477 121.223 -0.064 0.000 2.296 135 L HA 0.601 4.941 4.340 0.000 0.000 0.286 135 L C -0.439 176.422 176.870 -0.015 0.000 1.023 135 L CA -0.365 54.463 54.840 -0.021 0.000 0.812 135 L CB 1.343 43.433 42.059 0.053 0.000 1.223 135 L HN 0.562 nan 8.230 nan 0.000 0.421 136 I N 2.982 123.566 120.570 0.023 0.000 2.410 136 I HA 0.365 4.535 4.170 0.000 0.000 0.286 136 I C -0.098 176.155 176.117 0.228 0.000 1.009 136 I CA 0.024 61.345 61.300 0.035 0.000 1.111 136 I CB 1.866 39.814 38.000 -0.086 0.000 1.262 136 I HN 0.622 nan 8.210 nan 0.000 0.443 137 S N 1.599 117.431 115.700 0.220 0.000 2.632 137 S HA 0.578 5.048 4.470 0.000 0.000 0.289 137 S C -0.542 174.216 174.600 0.264 0.000 1.115 137 S CA -0.853 57.491 58.200 0.240 0.000 0.889 137 S CB 1.710 64.979 63.200 0.115 0.000 1.116 137 S HN 0.725 nan 8.310 nan 0.000 0.486 138 D N 0.031 120.513 120.400 0.135 0.000 2.689 138 D HA -0.121 4.519 4.640 0.000 0.000 0.237 138 D C -0.436 175.965 176.300 0.167 0.000 1.148 138 D CA 1.465 55.514 54.000 0.082 0.000 0.656 138 D CB -1.712 39.127 40.800 0.065 0.000 1.050 138 D HN 0.570 nan 8.370 nan 0.000 0.426 139 F N -1.187 118.796 119.950 0.054 0.000 2.575 139 F HA 0.825 5.352 4.527 0.000 0.000 0.330 139 F C -0.528 175.404 175.800 0.221 0.000 1.056 139 F CA -1.600 56.398 58.000 -0.004 0.000 0.964 139 F CB 1.363 40.174 39.000 -0.314 0.000 1.258 139 F HN -0.065 nan 8.300 nan 0.000 0.484 140 Y N 1.306 121.711 120.300 0.174 0.000 2.409 140 Y HA 0.499 5.049 4.550 0.000 0.000 0.321 140 Y C -3.173 172.936 175.900 0.348 0.000 1.209 140 Y CA -2.037 56.187 58.100 0.207 0.000 1.086 140 Y CB 1.999 40.574 38.460 0.192 0.000 1.320 140 Y HN 0.485 nan 8.280 nan 0.000 0.440 141 P HA 0.307 nan 4.420 nan 0.000 0.289 141 P C -0.057 177.052 177.300 -0.318 0.000 1.299 141 P CA -0.194 62.495 63.100 -0.685 0.000 0.766 141 P CB 0.805 32.120 31.700 -0.642 0.000 1.226 142 G N -0.932 107.490 108.800 -0.629 0.000 3.455 142 G HA2 0.448 4.408 3.960 0.000 0.000 0.250 142 G HA3 0.448 4.408 3.960 0.000 0.000 0.250 142 G C -0.232 174.578 174.900 -0.150 0.000 1.071 142 G CA 0.056 44.766 45.100 -0.651 0.000 1.812 142 G HN 0.622 nan 8.290 nan 0.000 0.643 143 A N -0.227 122.638 122.820 0.076 0.000 2.422 143 A HA 0.807 5.127 4.320 0.000 0.000 0.302 143 A C -1.328 176.356 177.584 0.166 0.000 1.041 143 A CA -0.751 51.346 52.037 0.100 0.000 0.708 143 A CB 2.565 21.582 19.000 0.027 0.000 1.257 143 A HN 1.049 nan 8.150 nan 0.000 0.414 144 V N 1.501 121.457 119.914 0.070 0.000 2.882 144 V HA 0.635 4.755 4.120 0.000 0.000 0.295 144 V C -0.911 175.162 176.094 -0.035 0.000 1.273 144 V CA -0.092 62.186 62.300 -0.036 0.000 0.949 144 V CB 2.325 33.969 31.823 -0.300 0.000 1.071 144 V HN 1.025 nan 8.190 nan 0.000 0.432 145 T N 5.711 120.241 114.554 -0.040 0.000 2.767 145 T HA 0.616 4.966 4.350 0.000 0.000 0.284 145 T C -0.298 174.372 174.700 -0.050 0.000 0.973 145 T CA -0.156 61.929 62.100 -0.025 0.000 0.996 145 T CB 1.345 70.206 68.868 -0.012 0.000 0.927 145 T HN 0.597 nan 8.240 nan 0.000 0.456 146 V N 2.560 122.460 119.914 -0.024 0.000 2.904 146 V HA 0.820 4.940 4.120 0.000 0.000 0.305 146 V C 0.251 176.337 176.094 -0.013 0.000 1.067 146 V CA -0.700 61.572 62.300 -0.046 0.000 1.044 146 V CB 1.454 33.287 31.823 0.016 0.000 1.050 146 V HN 1.041 nan 8.190 nan 0.000 0.475 147 A N 2.781 125.552 122.820 -0.081 0.000 2.466 147 A HA 0.632 4.952 4.320 0.000 0.000 0.284 147 A C -1.543 176.012 177.584 -0.048 0.000 1.049 147 A CA -0.588 51.450 52.037 0.001 0.000 0.760 147 A CB 0.570 19.565 19.000 -0.008 0.000 1.274 147 A HN 0.715 nan 8.150 nan 0.000 0.412 148 W N 1.749 123.072 121.300 0.038 0.000 2.448 148 W HA 0.691 5.351 4.660 0.000 0.000 0.339 148 W C 0.372 176.940 176.519 0.082 0.000 1.124 148 W CA -0.071 57.315 57.345 0.068 0.000 1.262 148 W CB 1.456 30.963 29.460 0.078 0.000 1.251 148 W HN 0.520 nan 8.180 nan 0.000 0.597 149 K N 1.628 122.240 120.400 0.354 0.000 2.525 149 K HA 0.636 4.956 4.320 0.000 0.000 0.254 149 K C -0.537 176.174 176.600 0.185 0.000 0.934 149 K CA -0.905 55.509 56.287 0.211 0.000 0.802 149 K CB 2.228 34.784 32.500 0.094 0.000 1.295 149 K HN 0.523 nan 8.250 nan 0.000 0.433 150 A N 1.548 124.391 122.820 0.039 0.000 2.280 150 A HA 0.136 4.456 4.320 0.000 0.000 0.268 150 A C 0.900 178.376 177.584 -0.180 0.000 1.111 150 A CA -0.037 51.768 52.037 -0.387 0.000 0.814 150 A CB 0.071 18.915 19.000 -0.260 0.000 1.093 150 A HN 0.896 nan 8.150 nan 0.000 0.498 151 D N 0.270 120.553 120.400 -0.194 0.000 2.248 151 D HA -0.215 4.425 4.640 0.000 0.000 0.189 151 D C 1.642 177.915 176.300 -0.045 0.000 1.011 151 D CA 2.322 56.261 54.000 -0.101 0.000 0.868 151 D CB -0.235 40.516 40.800 -0.081 0.000 0.931 151 D HN 0.453 nan 8.370 nan 0.000 0.449 152 S N -0.326 115.360 115.700 -0.023 0.000 2.591 152 S HA 0.068 4.538 4.470 0.000 0.000 0.235 152 S C 1.043 175.650 174.600 0.012 0.000 1.074 152 S CA -0.295 57.901 58.200 -0.007 0.000 0.925 152 S CB 0.648 63.844 63.200 -0.007 0.000 0.818 152 S HN 0.060 nan 8.310 nan 0.000 0.535 153 S N 3.336 119.051 115.700 0.025 0.000 2.584 153 S HA 0.406 4.876 4.470 0.000 0.000 0.273 153 S C -2.653 171.987 174.600 0.067 0.000 1.311 153 S CA -0.915 57.311 58.200 0.044 0.000 1.034 153 S CB 0.606 63.838 63.200 0.054 0.000 0.939 153 S HN 0.130 nan 8.310 nan 0.000 0.513 154 P HA 0.311 nan 4.420 nan 0.000 0.276 154 P C -1.276 176.093 177.300 0.115 0.000 1.230 154 P CA -0.324 62.834 63.100 0.095 0.000 0.776 154 P CB 0.526 32.271 31.700 0.074 0.000 0.888 155 V N 4.745 124.754 119.914 0.158 0.000 2.487 155 V HA 0.280 4.400 4.120 0.000 0.000 0.298 155 V C 0.906 177.078 176.094 0.131 0.000 1.028 155 V CA -0.271 62.116 62.300 0.145 0.000 0.860 155 V CB 1.837 33.770 31.823 0.184 0.000 0.991 155 V HN 0.507 nan 8.190 nan 0.000 0.427 156 K N 2.523 122.971 120.400 0.081 0.000 2.367 156 K HA 0.371 4.691 4.320 0.000 0.000 0.195 156 K C 0.847 177.451 176.600 0.006 0.000 1.060 156 K CA 0.288 56.609 56.287 0.058 0.000 1.022 156 K CB 0.961 33.495 32.500 0.056 0.000 0.894 156 K HN 0.711 nan 8.250 nan 0.000 0.540 157 A N 1.430 124.252 122.820 0.003 0.000 2.476 157 A HA 0.418 4.738 4.320 0.000 0.000 0.275 157 A C 0.958 178.494 177.584 -0.079 0.000 1.133 157 A CA 0.821 52.844 52.037 -0.022 0.000 0.797 157 A CB -0.668 18.333 19.000 0.002 0.000 1.081 157 A HN 0.496 nan 8.150 nan 0.000 0.510 158 G N 1.456 110.198 108.800 -0.097 0.000 2.134 158 G HA2 -0.096 3.864 3.960 0.000 0.000 0.209 158 G HA3 -0.096 3.864 3.960 0.000 0.000 0.209 158 G C -0.045 174.723 174.900 -0.219 0.000 0.993 158 G CA -0.049 44.962 45.100 -0.149 0.000 0.669 158 G HN 1.226 nan 8.290 nan 0.000 0.519 159 V N 1.150 120.958 119.914 -0.176 0.000 2.427 159 V HA 0.655 4.776 4.120 0.000 0.000 0.286 159 V C -0.177 175.882 176.094 -0.059 0.000 1.034 159 V CA -0.562 61.621 62.300 -0.194 0.000 0.893 159 V CB 1.748 33.500 31.823 -0.118 0.000 0.982 159 V HN 0.300 nan 8.190 nan 0.000 0.452 160 E N 2.654 122.854 120.200 0.000 0.000 2.234 160 E HA 0.573 4.923 4.350 0.000 0.000 0.266 160 E C -1.098 175.616 176.600 0.190 0.000 0.877 160 E CA -0.446 56.002 56.400 0.081 0.000 0.758 160 E CB 2.437 32.173 29.700 0.061 0.000 1.170 160 E HN 0.629 nan 8.360 nan 0.000 0.415 161 T N 1.108 115.761 114.554 0.165 0.000 2.928 161 T HA 0.275 4.625 4.350 0.000 0.000 0.296 161 T C -0.003 174.791 174.700 0.157 0.000 1.000 161 T CA -0.788 61.426 62.100 0.189 0.000 0.989 161 T CB 1.563 70.531 68.868 0.167 0.000 1.005 161 T HN 0.515 nan 8.240 nan 0.000 0.442 162 T N 0.841 115.502 114.554 0.177 0.000 2.899 162 T HA 0.464 4.814 4.350 0.000 0.000 0.295 162 T C 0.817 175.595 174.700 0.130 0.000 1.033 162 T CA -0.622 61.566 62.100 0.147 0.000 1.084 162 T CB 0.343 69.309 68.868 0.162 0.000 0.979 162 T HN 0.695 nan 8.240 nan 0.000 0.532 163 T N 1.364 115.985 114.554 0.111 0.000 2.813 163 T HA 0.406 4.756 4.350 0.000 0.000 0.297 163 T C -2.311 172.473 174.700 0.140 0.000 1.036 163 T CA -1.375 60.790 62.100 0.109 0.000 1.044 163 T CB -0.115 68.804 68.868 0.085 0.000 0.993 163 T HN 0.668 nan 8.240 nan 0.000 0.535 164 P HA 0.283 nan 4.420 nan 0.000 0.272 164 P C -0.725 176.687 177.300 0.187 0.000 1.223 164 P CA -0.416 62.808 63.100 0.207 0.000 0.784 164 P CB 0.762 32.572 31.700 0.184 0.000 0.923 165 S N 0.356 116.174 115.700 0.198 0.000 2.540 165 S HA 0.432 4.902 4.470 0.000 0.000 0.275 165 S C -0.513 174.126 174.600 0.064 0.000 1.123 165 S CA -1.045 57.251 58.200 0.160 0.000 0.907 165 S CB 1.715 64.967 63.200 0.087 0.000 1.081 165 S HN 0.368 nan 8.310 nan 0.000 0.476 166 K N 1.007 121.362 120.400 -0.075 0.000 2.414 166 K HA 0.159 4.479 4.320 0.000 0.000 0.272 166 K C -0.127 176.304 176.600 -0.281 0.000 0.993 166 K CA -0.036 55.961 56.287 -0.484 0.000 0.964 166 K CB 0.551 32.800 32.500 -0.418 0.000 0.925 166 K HN 0.761 nan 8.250 nan 0.000 0.487 167 Q N 1.512 121.118 119.800 -0.323 0.000 2.359 167 Q HA 0.266 4.606 4.340 0.000 0.000 0.275 167 Q C -0.614 175.283 176.000 -0.172 0.000 1.082 167 Q CA -0.913 54.781 55.803 -0.182 0.000 0.849 167 Q CB 1.520 30.183 28.738 -0.127 0.000 1.377 167 Q HN 0.840 nan 8.270 nan 0.000 0.452 171 N N 0.024 118.618 118.700 -0.176 0.000 2.955 171 N HA -0.168 4.572 4.740 0.000 0.000 0.230 171 N C -0.908 174.420 175.510 -0.303 0.000 0.891 171 N CA 1.300 54.213 53.050 -0.229 0.000 1.002 171 N CB -0.761 37.633 38.487 -0.155 0.000 1.063 171 N HN 0.600 nan 8.380 nan 0.000 0.601 172 K N 0.258 120.512 120.400 -0.242 0.000 2.144 172 K HA 0.279 4.599 4.320 0.000 0.000 0.270 172 K C -0.164 176.233 176.600 -0.339 0.000 1.005 172 K CA -0.222 55.965 56.287 -0.167 0.000 0.932 172 K CB 0.625 33.083 32.500 -0.071 0.000 1.021 172 K HN 0.022 nan 8.250 nan 0.000 0.462 173 Y N -0.053 120.005 120.300 -0.404 0.000 2.403 173 Y HA 0.493 5.043 4.550 0.000 0.000 0.323 173 Y C 0.332 175.831 175.900 -0.667 0.000 1.226 173 Y CA -0.597 57.150 58.100 -0.588 0.000 1.235 173 Y CB 1.693 39.666 38.460 -0.810 0.000 1.248 173 Y HN 0.628 nan 8.280 nan 0.000 0.489 174 A N 0.646 123.379 122.820 -0.145 0.000 2.539 174 A HA 0.973 5.293 4.320 0.000 0.000 0.296 174 A C -1.451 176.289 177.584 0.261 0.000 1.073 174 A CA -0.203 51.911 52.037 0.129 0.000 0.700 174 A CB 1.405 20.453 19.000 0.081 0.000 1.296 174 A HN 1.026 nan 8.150 nan 0.000 0.405 175 A N 0.096 123.113 122.820 0.329 0.000 2.602 175 A HA 0.895 5.215 4.320 0.000 0.000 0.290 175 A C -0.661 177.010 177.584 0.145 0.000 1.114 175 A CA -0.310 51.871 52.037 0.240 0.000 0.683 175 A CB 1.233 20.402 19.000 0.282 0.000 1.281 175 A HN 1.471 nan 8.150 nan 0.000 0.416 176 S N -0.015 115.759 115.700 0.124 0.000 2.536 176 S HA 0.759 5.229 4.470 0.000 0.000 0.287 176 S C -0.665 173.962 174.600 0.045 0.000 1.101 176 S CA -0.496 57.713 58.200 0.014 0.000 0.950 176 S CB 1.696 64.924 63.200 0.047 0.000 1.056 176 S HN 1.160 nan 8.310 nan 0.000 0.481 177 S N 1.814 117.489 115.700 -0.041 0.000 2.561 177 S HA 0.707 5.177 4.470 0.000 0.000 0.303 177 S C -1.839 172.870 174.600 0.183 0.000 1.110 177 S CA -0.500 57.816 58.200 0.193 0.000 1.034 177 S CB 0.369 63.766 63.200 0.328 0.000 1.010 177 S HN 0.569 nan 8.310 nan 0.000 0.482 178 Y N 3.391 123.804 120.300 0.189 0.000 2.364 178 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 178 Y C -0.305 175.359 175.900 -0.392 0.000 0.975 178 Y CA -0.991 57.112 58.100 0.005 0.000 1.089 178 Y CB 1.642 40.085 38.460 -0.029 0.000 1.192 178 Y HN 0.557 nan 8.280 nan 0.000 0.454 179 L N 4.311 125.112 121.223 -0.702 0.000 2.294 179 L HA 0.611 4.951 4.340 0.000 0.000 0.283 179 L C -0.606 175.960 176.870 -0.507 0.000 1.015 179 L CA -0.315 53.956 54.840 -0.949 0.000 0.831 179 L CB 0.830 41.779 42.059 -1.850 0.000 1.217 179 L HN 0.590 nan 8.230 nan 0.000 0.420 180 S N 5.719 121.222 115.700 -0.329 0.000 2.451 180 S HA 0.855 5.325 4.470 0.000 0.000 0.301 180 S C -0.373 174.098 174.600 -0.214 0.000 1.116 180 S CA -0.816 57.245 58.200 -0.232 0.000 1.093 180 S CB 1.366 64.474 63.200 -0.153 0.000 1.017 180 S HN 0.575 nan 8.310 nan 0.000 0.482 181 L N 1.306 122.415 121.223 -0.190 0.000 2.250 181 L HA 0.638 4.978 4.340 0.000 0.000 0.252 181 L C 0.622 177.452 176.870 -0.066 0.000 1.054 181 L CA -1.239 53.518 54.840 -0.139 0.000 0.856 181 L CB 1.918 43.868 42.059 -0.181 0.000 1.443 181 L HN 0.820 nan 8.230 nan 0.000 0.427 182 T N -3.327 111.217 114.554 -0.015 0.000 2.813 182 T HA 0.200 4.550 4.350 0.000 0.000 0.297 182 T C -2.091 172.645 174.700 0.060 0.000 1.036 182 T CA -1.329 60.782 62.100 0.019 0.000 1.044 182 T CB 0.940 69.832 68.868 0.039 0.000 0.993 182 T HN 0.330 nan 8.240 nan 0.000 0.535 183 P HA 0.018 nan 4.420 nan 0.000 0.222 183 P C 0.999 178.390 177.300 0.151 0.000 1.147 183 P CA 0.784 63.949 63.100 0.109 0.000 0.790 183 P CB 0.074 31.818 31.700 0.074 0.000 0.780 184 E N -0.694 119.578 120.200 0.121 0.000 2.122 184 E HA -0.097 4.253 4.350 0.000 0.000 0.190 184 E C 2.132 178.840 176.600 0.179 0.000 0.977 184 E CA 0.867 57.342 56.400 0.126 0.000 0.820 184 E CB -0.707 29.048 29.700 0.091 0.000 0.770 184 E HN 0.321 nan 8.360 nan 0.000 0.462 185 Q N -0.164 119.755 119.800 0.198 0.000 2.030 185 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 185 Q C 1.942 178.166 176.000 0.374 0.000 0.986 185 Q CA 1.417 57.388 55.803 0.280 0.000 0.843 185 Q CB -0.399 28.437 28.738 0.163 0.000 0.904 185 Q HN 0.483 nan 8.270 nan 0.000 0.420 186 W N 1.801 123.163 121.300 0.103 0.000 2.335 186 W HA -0.201 4.459 4.660 0.000 0.000 0.311 186 W C 0.943 177.592 176.519 0.218 0.000 1.213 186 W CA 1.240 58.667 57.345 0.137 0.000 1.274 186 W CB 0.039 29.510 29.460 0.018 0.000 1.148 186 W HN 0.023 nan 8.180 nan 0.000 0.498 187 K N 0.318 120.767 120.400 0.082 0.000 2.505 187 K HA -0.043 4.277 4.320 0.000 0.000 0.192 187 K C 2.006 178.600 176.600 -0.010 0.000 1.025 187 K CA 0.555 56.808 56.287 -0.056 0.000 1.086 187 K CB 0.198 32.742 32.500 0.073 0.000 0.840 187 K HN -0.063 nan 8.250 nan 0.000 0.514 188 S N -0.208 115.552 115.700 0.100 0.000 2.441 188 S HA 0.035 4.505 4.470 0.000 0.000 0.224 188 S C 0.715 175.318 174.600 0.006 0.000 1.043 188 S CA -0.010 58.241 58.200 0.085 0.000 0.948 188 S CB 0.182 63.477 63.200 0.158 0.000 0.810 188 S HN 0.287 nan 8.310 nan 0.000 0.504 189 H N 0.770 119.789 119.070 -0.086 0.000 2.497 189 H HA 0.256 4.812 4.556 0.000 0.000 0.331 189 H C 1.189 176.378 175.328 -0.231 0.000 1.457 189 H CA -0.179 55.769 56.048 -0.167 0.000 1.459 189 H CB 0.772 30.367 29.762 -0.280 0.000 1.728 189 H HN 0.247 nan 8.280 nan 0.000 0.691 190 K N 0.079 120.423 120.400 -0.094 0.000 2.186 190 K HA 0.026 4.346 4.320 0.000 0.000 0.202 190 K C -0.059 176.434 176.600 -0.179 0.000 1.052 190 K CA 0.849 57.056 56.287 -0.133 0.000 0.965 190 K CB 0.423 32.866 32.500 -0.096 0.000 0.746 190 K HN 0.485 nan 8.250 nan 0.000 0.457 191 S N -1.353 114.227 115.700 -0.201 0.000 2.608 191 S HA 0.346 4.816 4.470 0.000 0.000 0.285 191 S C -1.516 172.998 174.600 -0.142 0.000 1.108 191 S CA -1.148 56.976 58.200 -0.127 0.000 0.858 191 S CB 0.283 63.458 63.200 -0.043 0.000 1.077 191 S HN 0.193 nan 8.310 nan 0.000 0.450 192 Y N 0.550 120.942 120.300 0.153 0.000 2.567 192 Y HA 0.811 5.361 4.550 0.000 0.000 0.333 192 Y C 0.532 176.552 175.900 0.199 0.000 1.106 192 Y CA -0.551 57.691 58.100 0.237 0.000 1.157 192 Y CB 2.600 41.306 38.460 0.410 0.000 1.277 192 Y HN 0.851 nan 8.280 nan 0.000 0.490 193 S N 0.503 116.388 115.700 0.309 0.000 2.575 193 S HA 0.285 4.755 4.470 0.000 0.000 0.278 193 S C -1.620 172.857 174.600 -0.205 0.000 1.139 193 S CA -0.702 57.533 58.200 0.057 0.000 0.954 193 S CB 1.405 64.610 63.200 0.008 0.000 1.054 193 S HN 0.747 nan 8.310 nan 0.000 0.483 194 c N 4.333 122.671 118.600 -0.436 0.000 2.246 194 c HA 0.547 5.117 4.570 0.000 0.000 0.329 194 c C -0.007 173.805 174.090 -0.463 0.000 1.221 194 c CA -0.189 55.653 56.329 -0.811 0.000 1.697 194 c CB -0.802 41.204 42.510 -0.840 0.000 2.312 194 c HN 0.879 nan 8.230 nan 0.000 0.509 195 Q N 4.864 124.415 119.800 -0.414 0.000 2.341 195 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 195 Q C -0.716 175.152 176.000 -0.221 0.000 1.013 195 Q CA -0.389 55.269 55.803 -0.241 0.000 0.798 195 Q CB 1.737 30.384 28.738 -0.151 0.000 1.253 195 Q HN 0.834 nan 8.270 nan 0.000 0.457 196 V N 1.184 120.981 119.914 -0.195 0.000 2.581 196 V HA 0.736 4.856 4.120 0.000 0.000 0.303 196 V C -0.511 175.511 176.094 -0.120 0.000 1.041 196 V CA -0.345 61.849 62.300 -0.177 0.000 0.907 196 V CB 1.849 33.529 31.823 -0.237 0.000 0.994 196 V HN 0.670 nan 8.190 nan 0.000 0.442 197 T N 4.978 119.477 114.554 -0.090 0.000 2.807 197 T HA 0.508 4.858 4.350 0.000 0.000 0.279 197 T C -0.809 173.892 174.700 0.002 0.000 0.993 197 T CA -0.122 61.952 62.100 -0.043 0.000 0.970 197 T CB 0.372 69.218 68.868 -0.038 0.000 0.950 197 T HN 1.025 nan 8.240 nan 0.000 0.441 198 H N 3.068 122.078 119.070 -0.101 0.000 3.108 198 H HA 0.148 4.704 4.556 0.000 0.000 0.329 198 H C -0.617 174.684 175.328 -0.044 0.000 0.978 198 H CA -0.542 55.453 56.048 -0.089 0.000 1.413 198 H CB 0.665 30.355 29.762 -0.120 0.000 1.670 198 H HN 0.686 nan 8.280 nan 0.000 0.512 199 E N 3.121 123.133 120.200 -0.314 0.000 2.228 199 E HA -0.202 4.148 4.350 0.000 0.000 0.213 199 E C 0.759 177.255 176.600 -0.173 0.000 1.282 199 E CA 1.224 57.447 56.400 -0.295 0.000 0.707 199 E CB -1.730 27.684 29.700 -0.477 0.000 1.150 199 E HN 1.149 nan 8.360 nan 0.000 0.362 204 T N 2.918 117.458 114.554 -0.022 0.000 2.906 204 T HA 0.538 4.888 4.350 0.000 0.000 0.302 204 T C -0.711 173.963 174.700 -0.043 0.000 1.002 204 T CA -0.332 61.745 62.100 -0.038 0.000 0.988 204 T CB 1.218 70.062 68.868 -0.040 0.000 0.972 204 T HN 0.709 nan 8.240 nan 0.000 0.447 205 V N 3.001 122.879 119.914 -0.060 0.000 2.850 205 V HA 0.859 4.979 4.120 0.000 0.000 0.315 205 V C -0.836 175.199 176.094 -0.098 0.000 1.064 205 V CA -0.424 61.834 62.300 -0.070 0.000 0.979 205 V CB 1.773 33.552 31.823 -0.072 0.000 1.039 205 V HN 0.901 nan 8.190 nan 0.000 0.452 206 E N 3.864 124.006 120.200 -0.097 0.000 2.381 206 E HA 0.381 4.731 4.350 0.000 0.000 0.286 206 E C -1.770 174.767 176.600 -0.105 0.000 0.960 206 E CA -0.761 55.567 56.400 -0.120 0.000 0.793 206 E CB 2.092 31.730 29.700 -0.104 0.000 1.225 206 E HN 0.708 nan 8.360 nan 0.000 0.420 207 K N 1.318 121.641 120.400 -0.128 0.000 2.303 207 K HA 0.720 5.040 4.320 0.000 0.000 0.233 207 K C -0.535 176.028 176.600 -0.061 0.000 1.046 207 K CA -0.780 55.450 56.287 -0.096 0.000 0.895 207 K CB 1.647 34.075 32.500 -0.119 0.000 1.220 207 K HN 0.632 nan 8.250 nan 0.000 0.470 208 T N -0.373 114.172 114.554 -0.015 0.000 2.886 208 T HA 0.441 4.791 4.350 0.000 0.000 0.330 208 T C -1.287 173.472 174.700 0.098 0.000 1.488 208 T CA -0.707 61.424 62.100 0.051 0.000 1.054 208 T CB 1.725 70.611 68.868 0.031 0.000 1.348 208 T HN 0.263 nan 8.240 nan 0.000 0.489 209 V N 0.634 120.670 119.914 0.203 0.000 2.971 209 V HA 0.933 5.053 4.120 0.000 0.000 0.309 209 V C -0.540 175.712 176.094 0.262 0.000 1.130 209 V CA -1.064 61.397 62.300 0.268 0.000 0.964 209 V CB 2.020 34.090 31.823 0.412 0.000 1.029 209 V HN 1.212 nan 8.190 nan 0.000 0.427 210 A N 3.492 126.414 122.820 0.170 0.000 2.356 210 A HA 1.009 5.330 4.320 0.000 0.000 0.323 210 A C -2.579 175.055 177.584 0.084 0.000 1.119 210 A CA -1.646 50.392 52.037 0.002 0.000 0.790 210 A CB 0.892 19.876 19.000 -0.026 0.000 1.273 210 A HN 0.699 nan 8.150 nan 0.000 0.452 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 63.142 63.100 0.071 0.000 0.800 211 P CB 0.000 31.535 31.700 -0.275 0.000 0.726