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 3owe_1_P DATA FIRST_RESID 1 DATA SEQUENCE AQPDPKLDEL NKVSDYKSNK GTMGNVMNLY MSPPVEGRGV INSRQFLSHD DATA SEQUENCE LIFPIEYKSY NEVKTELENT ELANNYKGKK VDIFGVPYFY TcIIPKSEXX DATA SEQUENCE XXXFGGCcMY GGLTFNSSEN ERDKLITVQV TIDNRQSLGF TITTNKNMVT DATA SEQUENCE IQELDYKARH WLTKEKKLYE FDGSAFESGY IKFTEKNNTS FWFDLFPKKE DATA SEQUENCE LVPFVPYKFL NIYGDNKVVD SKSIKMEVFL NTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 Q N 1.959 121.817 119.800 0.097 0.000 2.932 2 Q HA 0.359 4.699 4.340 0.000 0.000 0.248 2 Q C -2.561 173.605 176.000 0.276 0.000 0.982 2 Q CA -1.818 54.065 55.803 0.134 0.000 0.730 2 Q CB 1.495 30.241 28.738 0.012 0.000 1.249 2 Q HN 0.650 nan 8.270 nan 0.000 0.476 3 P HA -0.018 nan 4.420 nan 0.000 0.266 3 P C -0.530 176.866 177.300 0.160 0.000 1.195 3 P CA -0.009 63.175 63.100 0.141 0.000 0.768 3 P CB 0.708 32.450 31.700 0.069 0.000 0.838 4 D N 3.516 123.886 120.400 -0.050 0.000 2.506 4 D HA 0.064 4.704 4.640 0.000 0.000 0.234 4 D C -1.755 174.193 176.300 -0.587 0.000 1.143 4 D CA -0.352 53.386 54.000 -0.436 0.000 0.871 4 D CB -0.507 40.059 40.800 -0.389 0.000 1.190 4 D HN 0.330 nan 8.370 nan 0.000 0.459 5 P HA 0.188 nan 4.420 nan 0.000 0.282 5 P C -0.510 176.454 177.300 -0.560 0.000 1.249 5 P CA -0.498 62.093 63.100 -0.848 0.000 0.806 5 P CB 1.126 31.962 31.700 -1.441 0.000 0.984 6 K N 1.208 121.428 120.400 -0.301 0.000 2.090 6 K HA 0.166 4.486 4.320 0.000 0.000 0.250 6 K C 1.266 177.774 176.600 -0.153 0.000 1.004 6 K CA -0.822 55.348 56.287 -0.195 0.000 0.919 6 K CB 0.285 32.717 32.500 -0.115 0.000 1.045 6 K HN 0.164 nan 8.250 nan 0.000 0.471 7 L N 2.162 123.328 121.223 -0.094 0.000 2.051 7 L HA -0.263 4.077 4.340 0.000 0.000 0.214 7 L C 1.450 178.302 176.870 -0.031 0.000 1.076 7 L CA 2.180 56.991 54.840 -0.048 0.000 0.758 7 L CB -0.630 41.411 42.059 -0.030 0.000 0.890 7 L HN 0.845 nan 8.230 nan 0.000 0.433 8 D N -1.906 118.476 120.400 -0.030 0.000 2.363 8 D HA -0.144 4.496 4.640 0.000 0.000 0.226 8 D C 1.405 177.710 176.300 0.008 0.000 1.020 8 D CA 0.726 54.721 54.000 -0.007 0.000 0.892 8 D CB -0.441 40.355 40.800 -0.007 0.000 0.900 8 D HN 0.540 nan 8.370 nan 0.000 0.531 9 E N -0.409 119.786 120.200 -0.008 0.000 2.463 9 E HA 0.228 4.578 4.350 0.000 0.000 0.193 9 E C 0.010 176.654 176.600 0.072 0.000 1.041 9 E CA -0.151 56.265 56.400 0.028 0.000 0.879 9 E CB 0.550 30.252 29.700 0.003 0.000 0.997 9 E HN 0.322 nan 8.360 nan 0.000 0.478 10 L N 1.414 122.675 121.223 0.064 0.000 2.329 10 L HA 0.310 4.650 4.340 0.000 0.000 0.279 10 L C -0.178 176.784 176.870 0.153 0.000 1.014 10 L CA -0.803 54.114 54.840 0.130 0.000 0.814 10 L CB 1.612 43.740 42.059 0.116 0.000 1.257 10 L HN -0.026 nan 8.230 nan 0.000 0.424 11 N N 2.358 121.187 118.700 0.215 0.000 2.454 11 N HA 0.099 4.839 4.740 0.000 0.000 0.254 11 N C -0.878 174.729 175.510 0.162 0.000 1.228 11 N CA 0.144 53.318 53.050 0.207 0.000 0.900 11 N CB 0.611 39.260 38.487 0.270 0.000 1.089 11 N HN 0.422 nan 8.380 nan 0.000 0.449 12 K N 1.343 121.804 120.400 0.101 0.000 2.206 12 K HA 0.223 4.543 4.320 0.000 0.000 0.264 12 K C 0.583 177.172 176.600 -0.018 0.000 0.967 12 K CA -0.637 55.658 56.287 0.013 0.000 0.844 12 K CB 1.864 34.381 32.500 0.028 0.000 1.099 12 K HN 0.217 nan 8.250 nan 0.000 0.441 13 V N 1.549 121.344 119.914 -0.199 0.000 2.317 13 V HA -0.327 3.793 4.120 0.000 0.000 0.251 13 V C 2.081 178.197 176.094 0.036 0.000 1.065 13 V CA 2.578 64.787 62.300 -0.151 0.000 1.049 13 V CB -0.568 31.068 31.823 -0.311 0.000 0.651 13 V HN 0.960 nan 8.190 nan 0.000 0.450 14 S N -0.657 115.075 115.700 0.053 0.000 2.423 14 S HA -0.209 4.261 4.470 0.000 0.000 0.231 14 S C 1.625 176.279 174.600 0.090 0.000 1.014 14 S CA 1.373 59.626 58.200 0.090 0.000 0.965 14 S CB -0.451 62.833 63.200 0.140 0.000 0.785 14 S HN 0.574 nan 8.310 nan 0.000 0.495 15 D N 0.427 120.886 120.400 0.099 0.000 2.144 15 D HA -0.031 4.609 4.640 0.000 0.000 0.200 15 D C 1.538 177.920 176.300 0.136 0.000 0.978 15 D CA 0.938 55.002 54.000 0.106 0.000 0.833 15 D CB -0.388 40.480 40.800 0.113 0.000 0.961 15 D HN 0.525 nan 8.370 nan 0.000 0.470 16 Y N 1.409 121.734 120.300 0.042 0.000 2.263 16 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 16 Y C 2.264 178.180 175.900 0.026 0.000 1.130 16 Y CA 1.352 59.483 58.100 0.052 0.000 1.179 16 Y CB 0.058 38.559 38.460 0.068 0.000 0.998 16 Y HN -0.197 nan 8.280 nan 0.000 0.532 17 K N -0.177 120.283 120.400 0.100 0.000 2.057 17 K HA -0.142 4.178 4.320 0.000 0.000 0.206 17 K C 2.083 178.667 176.600 -0.027 0.000 1.050 17 K CA 1.731 58.031 56.287 0.021 0.000 0.935 17 K CB -0.344 32.186 32.500 0.050 0.000 0.715 17 K HN 0.338 nan 8.250 nan 0.000 0.439 18 S N -0.525 115.174 115.700 -0.002 0.000 2.603 18 S HA 0.008 4.478 4.470 0.000 0.000 0.220 18 S C 1.179 175.759 174.600 -0.033 0.000 0.967 18 S CA 0.479 58.673 58.200 -0.010 0.000 0.920 18 S CB -0.072 63.136 63.200 0.013 0.000 0.773 18 S HN 0.292 nan 8.310 nan 0.000 0.529 19 N N 1.851 120.507 118.700 -0.074 0.000 2.276 19 N HA 0.159 4.899 4.740 0.000 0.000 0.212 19 N C -0.355 175.059 175.510 -0.160 0.000 1.127 19 N CA -0.080 52.910 53.050 -0.100 0.000 0.834 19 N CB -0.305 38.121 38.487 -0.100 0.000 1.014 19 N HN 0.140 nan 8.380 nan 0.000 0.491 20 K N -1.838 118.469 120.400 -0.155 0.000 3.281 20 K HA -0.121 4.199 4.320 0.000 0.000 0.295 20 K C 0.366 176.823 176.600 -0.239 0.000 1.233 20 K CA 0.797 56.997 56.287 -0.145 0.000 0.866 20 K CB -2.357 30.093 32.500 -0.084 0.000 1.265 20 K HN 0.343 nan 8.250 nan 0.000 0.482 21 G N 0.272 108.781 108.800 -0.485 0.000 2.572 21 G HA2 0.407 4.367 3.960 0.000 0.000 0.261 21 G HA3 0.407 4.367 3.960 0.000 0.000 0.261 21 G C -0.472 174.273 174.900 -0.259 0.000 1.197 21 G CA -0.081 44.569 45.100 -0.750 0.000 0.870 21 G HN 0.043 nan 8.290 nan 0.000 0.548 22 T N 2.019 116.548 114.554 -0.040 0.000 2.842 22 T HA 0.149 4.499 4.350 0.000 0.000 0.308 22 T C 1.191 175.821 174.700 -0.116 0.000 1.041 22 T CA -0.356 61.646 62.100 -0.163 0.000 0.964 22 T CB 1.333 70.013 68.868 -0.314 0.000 0.972 22 T HN 0.401 nan 8.240 nan 0.000 0.460 23 M N 3.169 122.711 119.600 -0.097 0.000 2.358 23 M HA 0.080 4.560 4.480 0.000 0.000 0.264 23 M C 2.144 178.293 176.300 -0.253 0.000 1.064 23 M CA 1.325 56.553 55.300 -0.120 0.000 1.093 23 M CB -0.691 31.932 32.600 0.038 0.000 1.401 23 M HN 0.720 nan 8.290 nan 0.000 0.440 24 G N -0.039 108.553 108.800 -0.346 0.000 2.450 24 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 24 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 24 G C 1.458 176.231 174.900 -0.212 0.000 1.130 24 G CA 0.971 45.941 45.100 -0.215 0.000 0.760 24 G HN 0.496 nan 8.290 nan 0.000 0.557 25 N N 0.204 118.690 118.700 -0.357 0.000 2.309 25 N HA -0.074 4.666 4.740 0.000 0.000 0.182 25 N C 2.233 177.324 175.510 -0.698 0.000 1.018 25 N CA 0.984 53.769 53.050 -0.443 0.000 0.876 25 N CB 0.002 38.142 38.487 -0.579 0.000 0.972 25 N HN 0.263 nan 8.380 nan 0.000 0.434 26 V N 1.508 120.912 119.914 -0.850 0.000 2.446 26 V HA -0.072 4.049 4.120 0.000 0.000 0.244 26 V C 2.444 178.229 176.094 -0.514 0.000 1.039 26 V CA 0.801 62.556 62.300 -0.908 0.000 1.045 26 V CB -0.436 30.672 31.823 -1.192 0.000 0.681 26 V HN 0.212 nan 8.190 nan 0.000 0.459 27 M N 1.089 120.501 119.600 -0.313 0.000 2.103 27 M HA -0.291 4.189 4.480 0.000 0.000 0.255 27 M C 2.043 178.394 176.300 0.085 0.000 1.074 27 M CA 2.342 57.671 55.300 0.049 0.000 1.090 27 M CB -0.405 32.267 32.600 0.121 0.000 1.325 27 M HN 0.397 nan 8.290 nan 0.000 0.403 28 N N 0.487 119.195 118.700 0.014 0.000 2.309 28 N HA -0.092 4.648 4.740 0.000 0.000 0.182 28 N C 1.713 177.273 175.510 0.083 0.000 1.018 28 N CA 1.331 54.431 53.050 0.083 0.000 0.876 28 N CB -0.496 38.046 38.487 0.092 0.000 0.972 28 N HN 0.467 nan 8.380 nan 0.000 0.434 29 L N -0.614 120.578 121.223 -0.053 0.000 2.141 29 L HA -0.113 4.227 4.340 0.000 0.000 0.209 29 L C 1.425 178.198 176.870 -0.162 0.000 1.094 29 L CA 1.065 55.816 54.840 -0.150 0.000 0.763 29 L CB -0.348 41.482 42.059 -0.381 0.000 0.908 29 L HN 0.109 nan 8.230 nan 0.000 0.437 30 Y N -2.472 117.991 120.300 0.271 0.000 2.478 30 Y HA 0.096 4.646 4.550 0.000 0.000 0.261 30 Y C 2.254 178.366 175.900 0.354 0.000 1.127 30 Y CA 0.092 58.385 58.100 0.321 0.000 1.288 30 Y CB 0.110 38.750 38.460 0.300 0.000 1.084 30 Y HN 0.054 nan 8.280 nan 0.000 0.530 31 M N -0.916 118.921 119.600 0.395 0.000 2.325 31 M HA 0.057 4.537 4.480 0.000 0.000 0.265 31 M C 0.925 177.470 176.300 0.409 0.000 1.094 31 M CA 0.676 56.203 55.300 0.377 0.000 1.161 31 M CB -0.742 31.992 32.600 0.224 0.000 1.358 31 M HN -0.124 nan 8.290 nan 0.000 0.446 32 S N 1.399 117.299 115.700 0.333 0.000 2.576 32 S HA 0.160 4.630 4.470 0.000 0.000 0.272 32 S C -2.172 172.637 174.600 0.348 0.000 1.352 32 S CA -0.844 57.538 58.200 0.303 0.000 1.021 32 S CB 0.002 63.378 63.200 0.293 0.000 0.887 32 S HN 0.119 nan 8.310 nan 0.000 0.542 33 P HA 0.264 nan 4.420 nan 0.000 0.272 33 P C -2.391 174.979 177.300 0.116 0.000 1.230 33 P CA -1.229 61.980 63.100 0.182 0.000 0.788 33 P CB -0.281 31.488 31.700 0.115 0.000 0.949 34 P HA 0.109 nan 4.420 nan 0.000 0.279 34 P C -0.861 176.171 177.300 -0.445 0.000 1.276 34 P CA -0.242 62.444 63.100 -0.690 0.000 0.801 34 P CB 0.566 31.376 31.700 -1.484 0.000 1.127 35 V N 0.827 120.372 119.914 -0.616 0.000 2.461 35 V HA 0.230 4.350 4.120 0.000 0.000 0.275 35 V C 0.682 176.493 176.094 -0.472 0.000 1.047 35 V CA 0.132 62.157 62.300 -0.458 0.000 0.955 35 V CB -0.107 31.416 31.823 -0.500 0.000 0.988 35 V HN 0.500 nan 8.190 nan 0.000 0.471 36 E N 2.309 122.332 120.200 -0.296 0.000 2.320 36 E HA 0.822 5.172 4.350 0.000 0.000 0.264 36 E C -0.173 176.346 176.600 -0.136 0.000 0.923 36 E CA -0.847 55.405 56.400 -0.246 0.000 0.796 36 E CB 2.576 32.161 29.700 -0.192 0.000 1.262 36 E HN 0.858 nan 8.360 nan 0.000 0.428 37 G N 1.125 109.859 108.800 -0.110 0.000 2.761 37 G HA2 0.318 4.278 3.960 0.000 0.000 0.296 37 G HA3 0.318 4.278 3.960 0.000 0.000 0.296 37 G C -1.389 173.478 174.900 -0.055 0.000 1.416 37 G CA -0.667 44.382 45.100 -0.085 0.000 1.105 37 G HN 0.224 nan 8.290 nan 0.000 0.565 38 R N 1.196 121.687 120.500 -0.015 0.000 2.346 38 R HA 0.531 4.871 4.340 0.000 0.000 0.311 38 R C 0.974 177.286 176.300 0.020 0.000 0.983 38 R CA 0.442 56.547 56.100 0.009 0.000 0.880 38 R CB 1.185 31.500 30.300 0.025 0.000 1.100 38 R HN 1.529 nan 8.270 nan 0.000 0.453 39 G N 2.152 110.973 108.800 0.034 0.000 2.371 39 G HA2 -0.230 3.730 3.960 0.000 0.000 0.299 39 G HA3 -0.230 3.730 3.960 0.000 0.000 0.299 39 G C -0.304 174.640 174.900 0.075 0.000 1.014 39 G CA 0.283 45.420 45.100 0.061 0.000 1.097 39 G HN 0.379 nan 8.290 nan 0.000 0.512 40 V N 0.858 120.819 119.914 0.078 0.000 2.994 40 V HA 0.773 4.893 4.120 0.000 0.000 0.318 40 V C 0.685 176.937 176.094 0.265 0.000 1.085 40 V CA -0.899 61.481 62.300 0.133 0.000 0.998 40 V CB 2.088 33.959 31.823 0.080 0.000 1.063 40 V HN 0.358 nan 8.190 nan 0.000 0.447 41 I N 2.056 122.816 120.570 0.317 0.000 2.582 41 I HA 0.354 4.524 4.170 0.000 0.000 0.292 41 I C -0.337 175.890 176.117 0.183 0.000 1.066 41 I CA -0.783 60.688 61.300 0.285 0.000 1.053 41 I CB 2.101 40.185 38.000 0.139 0.000 1.241 41 I HN 0.852 nan 8.210 nan 0.000 0.421 42 N N 2.831 121.459 118.700 -0.121 0.000 2.483 42 N HA 0.002 4.742 4.740 0.000 0.000 0.264 42 N C 0.924 176.249 175.510 -0.308 0.000 1.197 42 N CA -0.068 52.529 53.050 -0.755 0.000 0.927 42 N CB 1.189 39.047 38.487 -1.048 0.000 1.065 42 N HN 0.686 nan 8.380 nan 0.000 0.461 43 S N 2.823 118.376 115.700 -0.245 0.000 2.371 43 S HA -0.115 4.355 4.470 0.000 0.000 0.224 43 S C 0.891 175.416 174.600 -0.124 0.000 1.029 43 S CA 0.497 58.623 58.200 -0.123 0.000 0.978 43 S CB -0.464 62.696 63.200 -0.067 0.000 0.833 43 S HN 0.895 nan 8.310 nan 0.000 0.466 44 R N -0.395 120.009 120.500 -0.160 0.000 3.142 44 R HA 0.606 4.946 4.340 0.000 0.000 0.260 44 R C -1.588 174.635 176.300 -0.127 0.000 1.129 44 R CA -1.018 55.016 56.100 -0.110 0.000 0.976 44 R CB 0.616 30.877 30.300 -0.066 0.000 1.396 44 R HN 0.264 nan 8.270 nan 0.000 0.434 45 Q N -0.922 118.839 119.800 -0.066 0.000 2.511 45 Q HA 0.329 4.669 4.340 0.000 0.000 0.289 45 Q C -0.972 175.065 176.000 0.060 0.000 1.021 45 Q CA -0.718 55.059 55.803 -0.044 0.000 0.785 45 Q CB 2.161 30.859 28.738 -0.066 0.000 1.472 45 Q HN 0.479 nan 8.270 nan 0.000 0.411 46 F N 0.769 120.634 119.950 -0.141 0.000 2.468 46 F HA 0.430 4.957 4.527 0.000 0.000 0.250 46 F C -0.220 175.491 175.800 -0.148 0.000 0.990 46 F CA 0.338 58.263 58.000 -0.126 0.000 1.043 46 F CB -0.169 38.755 39.000 -0.127 0.000 1.184 46 F HN 0.451 nan 8.300 nan 0.000 0.690 47 L N 0.668 121.435 121.223 -0.760 0.000 2.469 47 L HA 0.270 4.610 4.340 0.000 0.000 0.253 47 L C 1.646 178.232 176.870 -0.474 0.000 1.143 47 L CA 0.179 54.585 54.840 -0.722 0.000 0.804 47 L CB 0.763 42.242 42.059 -0.966 0.000 1.214 47 L HN 0.327 nan 8.230 nan 0.000 0.476 48 S N -1.086 114.408 115.700 -0.343 0.000 2.603 48 S HA -0.050 4.420 4.470 0.000 0.000 0.220 48 S C 1.065 175.605 174.600 -0.101 0.000 0.967 48 S CA 0.100 58.202 58.200 -0.163 0.000 0.920 48 S CB -0.361 62.795 63.200 -0.073 0.000 0.773 48 S HN 0.780 nan 8.310 nan 0.000 0.529 49 H N -0.037 118.980 119.070 -0.089 0.000 2.581 49 H HA 0.369 4.925 4.556 0.000 0.000 0.275 49 H C -0.670 174.632 175.328 -0.043 0.000 1.126 49 H CA -0.245 55.775 56.048 -0.048 0.000 1.097 49 H CB -0.478 29.258 29.762 -0.044 0.000 1.626 49 H HN 0.594 nan 8.280 nan 0.000 0.565 50 D N 0.681 120.925 120.400 -0.260 0.000 2.450 50 D HA 0.569 5.209 4.640 0.000 0.000 0.238 50 D C -0.635 175.610 176.300 -0.092 0.000 1.020 50 D CA -0.902 53.015 54.000 -0.138 0.000 1.010 50 D CB 2.067 42.760 40.800 -0.178 0.000 1.342 50 D HN 0.115 nan 8.370 nan 0.000 0.530 51 L N 0.315 121.498 121.223 -0.067 0.000 2.470 51 L HA 0.450 4.790 4.340 0.000 0.000 0.268 51 L C -1.043 175.686 176.870 -0.236 0.000 0.964 51 L CA -0.815 53.924 54.840 -0.168 0.000 0.839 51 L CB 1.844 43.844 42.059 -0.099 0.000 1.276 51 L HN 0.436 nan 8.230 nan 0.000 0.403 52 I N 2.784 123.139 120.570 -0.358 0.000 2.354 52 I HA 0.427 4.597 4.170 0.000 0.000 0.292 52 I C -0.986 174.892 176.117 -0.399 0.000 0.989 52 I CA -0.310 60.850 61.300 -0.233 0.000 1.188 52 I CB 1.486 39.412 38.000 -0.123 0.000 1.342 52 I HN 0.315 nan 8.210 nan 0.000 0.457 53 F N 6.825 126.752 119.950 -0.038 0.000 2.495 53 F HA 0.453 4.980 4.527 0.000 0.000 0.327 53 F C -2.122 173.668 175.800 -0.016 0.000 1.103 53 F CA -2.517 55.468 58.000 -0.025 0.000 0.949 53 F CB 1.632 40.612 39.000 -0.034 0.000 1.142 53 F HN 0.228 nan 8.300 nan 0.000 0.457 54 P HA 0.256 nan 4.420 nan 0.000 0.271 54 P C -0.804 176.577 177.300 0.135 0.000 1.220 54 P CA 0.310 63.487 63.100 0.129 0.000 0.768 54 P CB 1.554 33.312 31.700 0.097 0.000 0.848 55 I N 1.539 122.171 120.570 0.104 0.000 3.066 55 I HA 0.297 4.467 4.170 0.000 0.000 0.307 55 I C -0.989 175.187 176.117 0.097 0.000 1.366 55 I CA -0.806 60.545 61.300 0.085 0.000 0.972 55 I CB 2.696 40.739 38.000 0.071 0.000 1.307 55 I HN 0.249 nan 8.210 nan 0.000 0.470 56 E N 3.385 123.641 120.200 0.092 0.000 2.186 56 E HA 0.361 4.711 4.350 0.000 0.000 0.255 56 E C -2.121 174.579 176.600 0.167 0.000 0.881 56 E CA -0.494 55.970 56.400 0.106 0.000 0.752 56 E CB 1.161 30.895 29.700 0.058 0.000 1.176 56 E HN 0.456 nan 8.360 nan 0.000 0.421 57 Y N 5.157 125.507 120.300 0.084 0.000 2.332 57 Y HA 0.244 4.794 4.550 0.000 0.000 0.325 57 Y C 0.077 176.090 175.900 0.188 0.000 1.054 57 Y CA -0.538 57.621 58.100 0.098 0.000 1.119 57 Y CB 0.597 39.103 38.460 0.076 0.000 1.168 57 Y HN 0.605 nan 8.280 nan 0.000 0.439 58 K N 0.938 121.215 120.400 -0.204 0.000 1.888 58 K HA -0.358 3.963 4.320 0.000 0.000 0.114 58 K C 1.247 177.849 176.600 0.002 0.000 1.252 58 K CA 2.243 58.453 56.287 -0.128 0.000 0.446 58 K CB -1.445 30.953 32.500 -0.171 0.000 0.566 58 K HN 0.706 nan 8.250 nan 0.000 0.937 59 S N 0.327 116.009 115.700 -0.030 0.000 2.607 59 S HA -0.027 4.443 4.470 0.000 0.000 0.224 59 S C 0.228 174.691 174.600 -0.228 0.000 0.969 59 S CA 0.209 58.289 58.200 -0.200 0.000 0.927 59 S CB -0.141 62.842 63.200 -0.362 0.000 0.772 59 S HN 0.330 nan 8.310 nan 0.000 0.533 60 Y N 2.672 123.023 120.300 0.085 0.000 2.342 60 Y HA 0.425 4.975 4.550 0.000 0.000 0.334 60 Y C 1.437 177.387 175.900 0.082 0.000 1.067 60 Y CA -0.860 57.306 58.100 0.110 0.000 1.128 60 Y CB 1.065 39.652 38.460 0.211 0.000 1.200 60 Y HN 0.283 nan 8.280 nan 0.000 0.464 61 N N 1.249 120.052 118.700 0.173 0.000 2.282 61 N HA 0.011 4.751 4.740 0.000 0.000 0.185 61 N C -0.562 175.015 175.510 0.112 0.000 1.099 61 N CA 0.096 53.212 53.050 0.110 0.000 0.878 61 N CB 0.818 39.336 38.487 0.052 0.000 0.993 61 N HN 0.812 nan 8.380 nan 0.000 0.481 62 E N 0.396 120.677 120.200 0.135 0.000 2.390 62 E HA 0.505 4.855 4.350 0.000 0.000 0.277 62 E C -1.371 175.267 176.600 0.062 0.000 0.939 62 E CA -1.086 55.372 56.400 0.096 0.000 0.769 62 E CB 2.396 32.131 29.700 0.058 0.000 1.251 62 E HN -0.095 nan 8.360 nan 0.000 0.450 63 V N 0.131 120.072 119.914 0.046 0.000 2.680 63 V HA 0.499 4.619 4.120 0.000 0.000 0.309 63 V C -0.340 175.752 176.094 -0.002 0.000 1.052 63 V CA -1.089 61.187 62.300 -0.041 0.000 0.908 63 V CB 1.593 33.372 31.823 -0.073 0.000 1.001 63 V HN 0.749 nan 8.190 nan 0.000 0.431 64 K N 1.797 122.142 120.400 -0.092 0.000 2.234 64 K HA 0.481 4.801 4.320 0.000 0.000 0.277 64 K C -0.460 176.087 176.600 -0.089 0.000 1.038 64 K CA -0.105 56.143 56.287 -0.066 0.000 0.888 64 K CB 1.352 33.800 32.500 -0.088 0.000 1.091 64 K HN 0.882 nan 8.250 nan 0.000 0.467 65 T N 3.036 117.596 114.554 0.010 0.000 2.795 65 T HA 0.149 4.499 4.350 0.000 0.000 0.282 65 T C -0.889 173.778 174.700 -0.056 0.000 0.980 65 T CA -0.548 61.532 62.100 -0.033 0.000 1.012 65 T CB 0.914 69.803 68.868 0.035 0.000 0.936 65 T HN 0.733 nan 8.240 nan 0.000 0.457 66 E N 4.229 124.327 120.200 -0.171 0.000 2.216 66 E HA 0.548 4.898 4.350 0.000 0.000 0.279 66 E C -0.919 175.724 176.600 0.071 0.000 0.997 66 E CA -0.663 55.665 56.400 -0.121 0.000 0.817 66 E CB 0.818 30.285 29.700 -0.388 0.000 1.096 66 E HN 0.538 nan 8.360 nan 0.000 0.393 67 L N 2.896 124.217 121.223 0.163 0.000 2.304 67 L HA 0.297 4.637 4.340 0.000 0.000 0.268 67 L C 1.435 178.407 176.870 0.169 0.000 1.010 67 L CA -0.449 54.496 54.840 0.175 0.000 0.813 67 L CB 1.192 43.340 42.059 0.148 0.000 1.315 67 L HN 0.666 nan 8.230 nan 0.000 0.445 68 E N 0.274 120.536 120.200 0.103 0.000 2.150 68 E HA -0.130 4.220 4.350 0.000 0.000 0.193 68 E C -0.439 176.129 176.600 -0.053 0.000 0.985 68 E CA 0.824 57.236 56.400 0.019 0.000 0.814 68 E CB 0.260 29.961 29.700 0.001 0.000 0.752 68 E HN 0.722 nan 8.360 nan 0.000 0.466 69 N N -3.381 115.324 118.700 0.008 0.000 2.708 69 N HA 0.080 4.820 4.740 0.000 0.000 0.257 69 N C 0.170 175.725 175.510 0.075 0.000 1.373 69 N CA -0.351 52.697 53.050 -0.002 0.000 0.843 69 N CB 0.889 39.365 38.487 -0.018 0.000 1.503 69 N HN -0.376 nan 8.380 nan 0.000 0.504 70 T N -0.688 113.907 114.554 0.069 0.000 2.684 70 T HA -0.190 4.160 4.350 0.000 0.000 0.267 70 T C 1.156 175.894 174.700 0.063 0.000 1.036 70 T CA 1.823 63.971 62.100 0.080 0.000 1.148 70 T CB -0.372 68.526 68.868 0.051 0.000 0.863 70 T HN 0.689 nan 8.240 nan 0.000 0.436 71 E N 0.182 120.409 120.200 0.044 0.000 2.085 71 E HA -0.157 4.193 4.350 0.000 0.000 0.194 71 E C 2.073 178.708 176.600 0.058 0.000 0.994 71 E CA 0.850 57.273 56.400 0.037 0.000 0.801 71 E CB -0.091 29.622 29.700 0.021 0.000 0.743 71 E HN 0.188 nan 8.360 nan 0.000 0.453 72 L N 0.679 121.952 121.223 0.084 0.000 2.046 72 L HA -0.100 4.240 4.340 0.000 0.000 0.208 72 L C 2.368 179.365 176.870 0.211 0.000 1.077 72 L CA 1.988 56.911 54.840 0.138 0.000 0.747 72 L CB -1.262 40.881 42.059 0.139 0.000 0.896 72 L HN 0.158 nan 8.230 nan 0.000 0.432 73 A N -0.597 122.324 122.820 0.169 0.000 1.902 73 A HA -0.210 4.110 4.320 0.000 0.000 0.217 73 A C 2.045 179.723 177.584 0.157 0.000 1.181 73 A CA 1.735 53.877 52.037 0.175 0.000 0.623 73 A CB -0.608 18.457 19.000 0.107 0.000 0.818 73 A HN 0.499 nan 8.150 nan 0.000 0.443 74 N N 0.467 119.224 118.700 0.095 0.000 2.289 74 N HA -0.137 4.603 4.740 0.000 0.000 0.184 74 N C 1.537 177.079 175.510 0.055 0.000 1.016 74 N CA 0.958 54.046 53.050 0.063 0.000 0.872 74 N CB -0.686 37.822 38.487 0.035 0.000 0.973 74 N HN 0.612 nan 8.380 nan 0.000 0.433 75 N N -0.337 118.379 118.700 0.027 0.000 2.205 75 N HA -0.160 4.580 4.740 0.000 0.000 0.186 75 N C 0.367 175.767 175.510 -0.183 0.000 1.015 75 N CA 1.070 54.054 53.050 -0.111 0.000 0.862 75 N CB 0.062 38.403 38.487 -0.245 0.000 0.986 75 N HN 0.333 nan 8.380 nan 0.000 0.429 76 Y N 0.158 120.551 120.300 0.155 0.000 2.445 76 Y HA 0.263 4.813 4.550 0.000 0.000 0.247 76 Y C 0.470 176.475 175.900 0.176 0.000 1.129 76 Y CA -0.407 57.812 58.100 0.197 0.000 1.251 76 Y CB 0.295 38.822 38.460 0.112 0.000 1.176 76 Y HN -0.187 nan 8.280 nan 0.000 0.522 77 K N 0.736 121.272 120.400 0.226 0.000 2.489 77 K HA 0.199 4.519 4.320 0.000 0.000 0.278 77 K C 1.365 178.030 176.600 0.108 0.000 1.000 77 K CA 1.264 57.625 56.287 0.123 0.000 1.012 77 K CB 0.051 32.587 32.500 0.060 0.000 0.903 77 K HN 0.487 nan 8.250 nan 0.000 0.485 78 G N 2.994 111.838 108.800 0.074 0.000 2.220 78 G HA2 -0.336 3.624 3.960 0.000 0.000 0.269 78 G HA3 -0.336 3.624 3.960 0.000 0.000 0.269 78 G C -0.258 174.708 174.900 0.111 0.000 0.977 78 G CA 0.828 45.968 45.100 0.067 0.000 0.634 78 G HN 0.617 nan 8.290 nan 0.000 0.539 79 K N 0.270 120.780 120.400 0.183 0.000 2.118 79 K HA 0.455 4.775 4.320 0.000 0.000 0.264 79 K C 0.316 177.070 176.600 0.256 0.000 1.000 79 K CA -0.684 55.731 56.287 0.214 0.000 0.929 79 K CB 1.083 33.753 32.500 0.283 0.000 1.021 79 K HN 0.097 nan 8.250 nan 0.000 0.463 80 K N 2.131 122.655 120.400 0.208 0.000 2.378 80 K HA 0.062 4.382 4.320 0.000 0.000 0.288 80 K C -0.515 176.231 176.600 0.243 0.000 1.057 80 K CA -0.251 56.150 56.287 0.191 0.000 0.971 80 K CB 0.192 32.771 32.500 0.132 0.000 0.975 80 K HN 0.438 nan 8.250 nan 0.000 0.475 81 V N 0.045 120.080 119.914 0.202 0.000 3.040 81 V HA 0.515 4.635 4.120 0.000 0.000 0.312 81 V C -0.828 175.270 176.094 0.006 0.000 1.115 81 V CA -1.160 61.225 62.300 0.142 0.000 0.998 81 V CB 2.094 33.984 31.823 0.112 0.000 1.042 81 V HN 0.502 nan 8.190 nan 0.000 0.433 82 D N 2.315 122.701 120.400 -0.024 0.000 2.175 82 D HA 0.658 5.298 4.640 0.000 0.000 0.248 82 D C -0.457 175.742 176.300 -0.169 0.000 1.047 82 D CA 0.075 54.032 54.000 -0.070 0.000 0.883 82 D CB 2.231 43.028 40.800 -0.006 0.000 1.180 82 D HN 0.614 nan 8.370 nan 0.000 0.438 83 I N 1.371 121.825 120.570 -0.193 0.000 2.509 83 I HA 0.454 4.624 4.170 0.000 0.000 0.293 83 I C -0.970 175.098 176.117 -0.083 0.000 1.020 83 I CA -0.945 60.210 61.300 -0.241 0.000 1.088 83 I CB 1.742 39.509 38.000 -0.389 0.000 1.267 83 I HN 0.141 nan 8.210 nan 0.000 0.430 84 F N 4.152 123.965 119.950 -0.229 0.000 2.630 84 F HA 0.765 5.292 4.527 0.000 0.000 0.325 84 F C -0.281 175.376 175.800 -0.239 0.000 1.184 84 F CA -0.262 57.613 58.000 -0.208 0.000 1.011 84 F CB 1.810 40.718 39.000 -0.153 0.000 1.268 84 F HN 0.543 nan 8.300 nan 0.000 0.480 85 G N 2.763 111.425 108.800 -0.231 0.000 2.441 85 G HA2 0.472 4.432 3.960 0.000 0.000 0.294 85 G HA3 0.472 4.432 3.960 0.000 0.000 0.294 85 G C -2.326 172.403 174.900 -0.284 0.000 1.393 85 G CA -0.719 44.294 45.100 -0.145 0.000 0.796 85 G HN 0.478 nan 8.290 nan 0.000 0.494 86 V N 2.805 122.650 119.914 -0.115 0.000 2.334 86 V HA 0.427 4.547 4.120 0.000 0.000 0.267 86 V C -1.735 174.307 176.094 -0.087 0.000 1.040 86 V CA -1.156 61.094 62.300 -0.083 0.000 0.866 86 V CB 1.012 32.898 31.823 0.106 0.000 1.019 86 V HN 0.591 nan 8.190 nan 0.000 0.468 87 P HA 0.330 nan 4.420 nan 0.000 0.279 87 P C -1.419 175.686 177.300 -0.324 0.000 1.239 87 P CA -0.150 62.689 63.100 -0.435 0.000 0.789 87 P CB 1.051 32.290 31.700 -0.768 0.000 0.933 88 Y N 0.020 119.966 120.300 -0.590 0.000 2.598 88 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 88 Y C -0.123 175.256 175.900 -0.867 0.000 1.038 88 Y CA -1.064 56.755 58.100 -0.468 0.000 1.100 88 Y CB 0.629 39.030 38.460 -0.098 0.000 1.281 88 Y HN 0.191 nan 8.280 nan 0.000 0.488 89 F N -1.102 118.914 119.950 0.109 0.000 2.102 89 F HA 0.204 4.731 4.527 0.000 0.000 0.254 89 F C 0.080 176.003 175.800 0.204 0.000 0.975 89 F CA -0.292 57.726 58.000 0.030 0.000 1.176 89 F CB -0.421 38.614 39.000 0.058 0.000 1.358 89 F HN 0.476 nan 8.300 nan 0.000 0.728 90 Y N 3.882 124.404 120.300 0.371 0.000 2.729 90 Y HA 0.264 4.814 4.550 0.000 0.000 0.331 90 Y C 1.130 177.232 175.900 0.337 0.000 1.208 90 Y CA 0.504 58.782 58.100 0.297 0.000 1.521 90 Y CB -0.120 38.502 38.460 0.269 0.000 1.233 90 Y HN 0.509 nan 8.280 nan 0.000 0.539 91 T N 0.396 114.919 114.554 -0.051 0.000 5.686 91 T HA -0.275 4.075 4.350 0.000 0.000 0.270 91 T C 0.214 175.021 174.700 0.178 0.000 2.206 91 T CA 0.306 62.379 62.100 -0.045 0.000 3.748 91 T CB -2.536 66.254 68.868 -0.130 0.000 0.697 91 T HN 1.070 nan 8.240 nan 0.000 1.085 92 c N 2.150 120.811 118.600 0.101 0.000 2.632 92 c HA 0.688 5.258 4.570 0.000 0.000 0.415 92 c C 0.618 174.681 174.090 -0.045 0.000 1.332 92 c CA -0.658 55.583 56.329 -0.146 0.000 1.874 92 c CB -1.263 40.988 42.510 -0.432 0.000 2.596 92 c HN 0.596 nan 8.230 nan 0.000 0.590 93 I N 7.167 127.706 120.570 -0.052 0.000 2.411 93 I HA 0.444 4.615 4.170 0.000 0.000 0.284 93 I C -0.164 175.880 176.117 -0.122 0.000 1.012 93 I CA -0.013 61.267 61.300 -0.033 0.000 1.119 93 I CB 1.186 39.198 38.000 0.020 0.000 1.261 93 I HN 0.671 nan 8.210 nan 0.000 0.448 94 I N 8.837 129.314 120.570 -0.155 0.000 2.517 94 I HA 0.477 4.647 4.170 0.000 0.000 0.280 94 I C -2.588 173.385 176.117 -0.239 0.000 1.061 94 I CA -1.898 59.272 61.300 -0.216 0.000 1.091 94 I CB 1.714 39.633 38.000 -0.136 0.000 1.205 94 I HN 0.260 nan 8.210 nan 0.000 0.459 95 P HA 0.152 nan 4.420 nan 0.000 0.271 95 P C -0.839 176.367 177.300 -0.157 0.000 1.218 95 P CA -0.334 62.607 63.100 -0.264 0.000 0.780 95 P CB 0.518 31.973 31.700 -0.408 0.000 0.901 96 K N 1.045 121.387 120.400 -0.096 0.000 2.286 96 K HA 0.039 4.359 4.320 0.000 0.000 0.256 96 K C 1.535 178.102 176.600 -0.055 0.000 0.999 96 K CA 0.384 56.628 56.287 -0.073 0.000 0.908 96 K CB 0.229 32.690 32.500 -0.065 0.000 0.981 96 K HN 0.513 nan 8.250 nan 0.000 0.500 97 S N 1.054 116.728 115.700 -0.042 0.000 2.368 97 S HA -0.117 4.353 4.470 0.000 0.000 0.224 97 S C 0.072 174.660 174.600 -0.020 0.000 1.029 97 S CA 0.514 58.697 58.200 -0.029 0.000 0.988 97 S CB -0.218 62.967 63.200 -0.025 0.000 0.838 97 S HN 0.624 nan 8.310 nan 0.000 0.462 105 G N 0.863 109.644 108.800 -0.030 0.000 2.986 105 G HA2 0.405 4.365 3.960 0.000 0.000 0.213 105 G HA3 0.405 4.365 3.960 0.000 0.000 0.213 105 G C 1.239 176.199 174.900 0.100 0.000 1.156 105 G CA 0.450 45.598 45.100 0.080 0.000 0.763 105 G HN 0.602 nan 8.290 nan 0.000 0.547 106 G N 0.240 109.085 108.800 0.075 0.000 2.434 106 G HA2 0.057 4.017 3.960 0.000 0.000 0.150 106 G HA3 0.057 4.017 3.960 0.000 0.000 0.150 106 G C 0.565 175.508 174.900 0.071 0.000 1.744 106 G CA 1.109 46.333 45.100 0.205 0.000 0.973 106 G HN 0.812 nan 8.290 nan 0.000 0.397 107 C N -0.705 118.535 119.300 -0.099 0.000 2.379 107 C HA 0.781 5.241 4.460 0.000 0.000 0.323 107 C C 0.089 174.752 174.990 -0.545 0.000 1.262 107 C CA -1.277 57.436 59.018 -0.508 0.000 1.581 107 C CB -0.220 27.049 27.740 -0.785 0.000 2.221 107 C HN 0.634 nan 8.230 nan 0.000 0.497 108 c N 6.552 124.643 118.600 -0.849 0.000 2.719 108 c HA 0.951 5.521 4.570 0.000 0.000 0.327 108 c C 0.076 173.761 174.090 -0.676 0.000 1.238 108 c CA -0.368 55.473 56.329 -0.812 0.000 1.727 108 c CB 1.413 43.193 42.510 -1.215 0.000 2.256 108 c HN 1.122 nan 8.230 nan 0.000 0.489 109 M N 0.321 119.733 119.600 -0.313 0.000 3.419 109 M HA 0.622 5.102 4.480 0.000 0.000 0.287 109 M C -2.255 173.977 176.300 -0.114 0.000 1.333 109 M CA -0.707 54.589 55.300 -0.007 0.000 0.843 109 M CB 1.544 34.094 32.600 -0.083 0.000 1.686 109 M HN 0.546 nan 8.290 nan 0.000 0.491 110 Y N 0.134 120.523 120.300 0.148 0.000 2.485 110 Y HA 0.686 5.236 4.550 0.000 0.000 0.345 110 Y C 1.000 176.942 175.900 0.070 0.000 0.998 110 Y CA 0.642 58.816 58.100 0.124 0.000 1.059 110 Y CB 2.014 40.565 38.460 0.150 0.000 1.234 110 Y HN 1.117 nan 8.280 nan 0.000 0.461 111 G N 1.451 110.354 108.800 0.170 0.000 2.614 111 G HA2 0.005 3.965 3.960 0.000 0.000 0.303 111 G HA3 0.005 3.965 3.960 0.000 0.000 0.303 111 G C 0.999 175.856 174.900 -0.072 0.000 1.270 111 G CA 0.648 45.774 45.100 0.043 0.000 0.988 111 G HN 2.010 nan 8.290 nan 0.000 0.551 112 G N -2.479 106.256 108.800 -0.108 0.000 2.175 112 G HA2 -0.044 3.916 3.960 0.000 0.000 0.244 112 G HA3 -0.044 3.916 3.960 0.000 0.000 0.244 112 G C 0.275 175.038 174.900 -0.227 0.000 0.982 112 G CA 0.942 45.964 45.100 -0.130 0.000 0.641 112 G HN 1.431 nan 8.290 nan 0.000 0.527 113 L N 1.627 122.621 121.223 -0.380 0.000 2.317 113 L HA 0.786 5.126 4.340 0.000 0.000 0.281 113 L C 0.642 177.190 176.870 -0.537 0.000 1.024 113 L CA -0.241 54.261 54.840 -0.564 0.000 0.810 113 L CB 2.014 43.491 42.059 -0.971 0.000 1.240 113 L HN 0.340 nan 8.230 nan 0.000 0.427 114 T N -1.958 112.401 114.554 -0.325 0.000 2.883 114 T HA 0.603 4.953 4.350 0.000 0.000 0.296 114 T C -0.481 174.160 174.700 -0.099 0.000 1.117 114 T CA -0.771 61.208 62.100 -0.202 0.000 1.006 114 T CB 1.227 70.049 68.868 -0.076 0.000 1.191 114 T HN 0.035 nan 8.240 nan 0.000 0.508 115 F N 2.188 122.248 119.950 0.183 0.000 2.484 115 F HA 0.316 4.843 4.527 0.000 0.000 0.360 115 F C 1.491 177.339 175.800 0.081 0.000 1.101 115 F CA -0.943 57.142 58.000 0.140 0.000 1.251 115 F CB 0.278 39.344 39.000 0.111 0.000 1.132 115 F HN 0.632 nan 8.300 nan 0.000 0.570 116 N N 0.866 119.733 118.700 0.278 0.000 2.415 116 N HA 0.234 4.974 4.740 0.000 0.000 0.248 116 N C -0.196 175.396 175.510 0.137 0.000 1.271 116 N CA 0.536 53.683 53.050 0.161 0.000 0.913 116 N CB 0.757 39.319 38.487 0.125 0.000 1.129 116 N HN 0.811 nan 8.380 nan 0.000 0.444 117 S N 0.269 116.025 115.700 0.094 0.000 2.930 117 S HA 0.287 4.757 4.470 0.000 0.000 0.306 117 S C -0.248 174.382 174.600 0.051 0.000 1.238 117 S CA -0.589 57.652 58.200 0.069 0.000 1.000 117 S CB 1.064 64.306 63.200 0.070 0.000 1.342 117 S HN 0.396 nan 8.310 nan 0.000 0.575 118 S N -0.276 115.448 115.700 0.041 0.000 2.632 118 S HA 0.325 4.795 4.470 0.000 0.000 0.237 118 S C 1.064 175.683 174.600 0.031 0.000 1.037 118 S CA 0.170 58.391 58.200 0.034 0.000 1.009 118 S CB 0.212 63.428 63.200 0.027 0.000 0.974 118 S HN 0.678 nan 8.310 nan 0.000 0.544 119 E N 2.396 122.617 120.200 0.035 0.000 2.216 119 E HA 0.000 4.350 4.350 0.000 0.000 0.192 119 E C 1.597 178.216 176.600 0.033 0.000 0.988 119 E CA 0.895 57.315 56.400 0.032 0.000 0.834 119 E CB 0.134 29.855 29.700 0.034 0.000 0.772 119 E HN 0.308 nan 8.360 nan 0.000 0.479 120 N N 0.609 119.332 118.700 0.039 0.000 2.020 120 N HA -0.189 4.551 4.740 0.000 0.000 0.191 120 N C 0.985 176.514 175.510 0.031 0.000 1.089 120 N CA 1.534 54.606 53.050 0.036 0.000 0.879 120 N CB -0.491 38.020 38.487 0.041 0.000 1.057 120 N HN 0.012 nan 8.380 nan 0.000 0.428 121 E N -0.482 119.737 120.200 0.033 0.000 4.746 121 E HA -0.256 4.095 4.350 0.000 0.000 0.185 121 E C 0.154 176.771 176.600 0.028 0.000 1.356 121 E CA 1.791 58.209 56.400 0.030 0.000 2.233 121 E CB -0.756 28.960 29.700 0.027 0.000 1.906 121 E HN 0.329 nan 8.360 nan 0.000 0.323 122 R N 1.679 122.194 120.500 0.024 0.000 2.308 122 R HA 0.160 4.500 4.340 0.000 0.000 0.305 122 R C -0.926 175.387 176.300 0.021 0.000 1.053 122 R CA -0.496 55.617 56.100 0.022 0.000 0.957 122 R CB 0.606 30.917 30.300 0.018 0.000 1.022 122 R HN 0.095 nan 8.270 nan 0.000 0.461 123 D N 3.069 123.483 120.400 0.023 0.000 2.434 123 D HA 0.015 4.655 4.640 0.000 0.000 0.252 123 D C -0.393 175.914 176.300 0.013 0.000 1.185 123 D CA 0.617 54.630 54.000 0.022 0.000 0.886 123 D CB 0.652 41.469 40.800 0.029 0.000 1.148 123 D HN -0.036 nan 8.370 nan 0.000 0.483 124 K N 1.827 122.231 120.400 0.007 0.000 2.156 124 K HA 0.480 4.800 4.320 0.000 0.000 0.271 124 K C -0.561 176.032 176.600 -0.012 0.000 0.995 124 K CA -0.629 55.656 56.287 -0.004 0.000 0.890 124 K CB 0.915 33.411 32.500 -0.006 0.000 1.073 124 K HN 0.190 nan 8.250 nan 0.000 0.454 125 L N 3.607 124.816 121.223 -0.023 0.000 2.317 125 L HA 0.548 4.888 4.340 0.000 0.000 0.281 125 L C -0.429 176.400 176.870 -0.068 0.000 1.024 125 L CA -0.157 54.658 54.840 -0.040 0.000 0.810 125 L CB 0.881 42.916 42.059 -0.040 0.000 1.240 125 L HN 0.515 nan 8.230 nan 0.000 0.427 126 I N 1.035 121.545 120.570 -0.100 0.000 2.569 126 I HA 0.408 4.578 4.170 0.000 0.000 0.296 126 I C -0.173 175.805 176.117 -0.231 0.000 1.028 126 I CA -0.558 60.660 61.300 -0.136 0.000 1.082 126 I CB 2.280 40.215 38.000 -0.108 0.000 1.264 126 I HN 0.427 nan 8.210 nan 0.000 0.429 127 T N 4.742 119.141 114.554 -0.258 0.000 2.799 127 T HA 0.442 4.792 4.350 0.000 0.000 0.286 127 T C -0.315 174.097 174.700 -0.479 0.000 0.973 127 T CA -0.355 61.534 62.100 -0.351 0.000 1.035 127 T CB 1.268 69.987 68.868 -0.249 0.000 0.932 127 T HN 0.223 nan 8.240 nan 0.000 0.469 128 V N 5.104 124.552 119.914 -0.776 0.000 2.357 128 V HA 0.357 4.477 4.120 0.000 0.000 0.284 128 V C -0.129 175.583 176.094 -0.637 0.000 1.018 128 V CA -0.991 60.810 62.300 -0.831 0.000 0.841 128 V CB 1.515 32.536 31.823 -1.336 0.000 0.991 128 V HN 0.708 nan 8.190 nan 0.000 0.437 129 Q N 3.317 122.848 119.800 -0.449 0.000 2.274 129 Q HA 0.525 4.865 4.340 0.000 0.000 0.256 129 Q C -0.637 175.134 176.000 -0.382 0.000 0.927 129 Q CA -0.264 55.329 55.803 -0.351 0.000 0.939 129 Q CB 2.247 30.800 28.738 -0.309 0.000 1.201 129 Q HN 0.575 nan 8.270 nan 0.000 0.426 130 V N 2.505 122.260 119.914 -0.265 0.000 2.459 130 V HA 0.475 4.595 4.120 0.000 0.000 0.295 130 V C 0.007 175.939 176.094 -0.269 0.000 1.029 130 V CA -0.499 61.636 62.300 -0.274 0.000 0.874 130 V CB 2.021 33.798 31.823 -0.076 0.000 0.985 130 V HN 0.692 nan 8.190 nan 0.000 0.438 131 T N 6.121 120.452 114.554 -0.371 0.000 2.824 131 T HA 0.685 5.035 4.350 0.000 0.000 0.282 131 T C -0.528 174.100 174.700 -0.120 0.000 0.993 131 T CA -0.195 61.776 62.100 -0.214 0.000 0.967 131 T CB 1.094 69.829 68.868 -0.222 0.000 0.960 131 T HN 0.403 nan 8.240 nan 0.000 0.441 132 I N 2.551 123.109 120.570 -0.020 0.000 2.436 132 I HA 0.275 4.446 4.170 0.000 0.000 0.289 132 I C -0.381 175.779 176.117 0.071 0.000 1.010 132 I CA -0.730 60.592 61.300 0.036 0.000 1.098 132 I CB 1.703 39.767 38.000 0.107 0.000 1.266 132 I HN 0.629 nan 8.210 nan 0.000 0.434 133 D N 4.875 125.328 120.400 0.088 0.000 2.701 133 D HA -0.245 4.395 4.640 0.000 0.000 0.235 133 D C 0.311 176.650 176.300 0.065 0.000 1.155 133 D CA 1.150 55.197 54.000 0.078 0.000 0.649 133 D CB -1.073 39.772 40.800 0.075 0.000 1.050 133 D HN 0.916 nan 8.370 nan 0.000 0.425 134 N N -1.686 117.064 118.700 0.083 0.000 2.800 134 N HA -0.265 4.475 4.740 0.000 0.000 0.250 134 N C -0.340 175.207 175.510 0.062 0.000 1.078 134 N CA 1.232 54.329 53.050 0.079 0.000 0.804 134 N CB -0.432 38.080 38.487 0.041 0.000 1.135 134 N HN 0.449 nan 8.380 nan 0.000 0.565 135 R N 0.849 121.381 120.500 0.053 0.000 2.437 135 R HA 0.305 4.645 4.340 0.000 0.000 0.310 135 R C -0.089 176.222 176.300 0.020 0.000 0.955 135 R CA -0.818 55.303 56.100 0.035 0.000 0.851 135 R CB 1.445 31.762 30.300 0.029 0.000 1.161 135 R HN 0.131 nan 8.270 nan 0.000 0.446 136 Q N 1.133 120.937 119.800 0.007 0.000 2.352 136 Q HA -0.126 4.214 4.340 0.000 0.000 0.326 136 Q C 0.241 176.230 176.000 -0.019 0.000 1.135 136 Q CA 1.085 56.871 55.803 -0.027 0.000 1.000 136 Q CB 0.676 29.395 28.738 -0.033 0.000 1.237 136 Q HN 0.684 nan 8.270 nan 0.000 0.409 137 S N 2.787 118.468 115.700 -0.032 0.000 2.483 137 S HA 0.362 4.833 4.470 0.000 0.000 0.280 137 S C -0.802 173.800 174.600 0.003 0.000 1.059 137 S CA -0.415 57.783 58.200 -0.003 0.000 1.359 137 S CB 0.385 63.596 63.200 0.018 0.000 1.171 137 S HN 0.551 nan 8.310 nan 0.000 0.625 138 L N 0.783 121.993 121.223 -0.022 0.000 2.789 138 L HA 0.603 4.943 4.340 0.000 0.000 0.258 138 L C -1.150 175.699 176.870 -0.036 0.000 0.966 138 L CA -0.227 54.616 54.840 0.005 0.000 0.916 138 L CB 1.833 43.927 42.059 0.059 0.000 1.475 138 L HN 0.302 nan 8.230 nan 0.000 0.418 139 G N 1.543 110.323 108.800 -0.034 0.000 2.620 139 G HA2 0.766 4.726 3.960 0.000 0.000 0.301 139 G HA3 0.766 4.726 3.960 0.000 0.000 0.301 139 G C -1.626 173.216 174.900 -0.097 0.000 1.347 139 G CA -0.398 44.632 45.100 -0.118 0.000 0.971 139 G HN 0.496 nan 8.290 nan 0.000 0.488 140 F N -0.754 118.914 119.950 -0.469 0.000 2.869 140 F HA 0.899 5.426 4.527 0.000 0.000 0.325 140 F C -0.348 175.168 175.800 -0.473 0.000 1.184 140 F CA -1.147 56.488 58.000 -0.608 0.000 0.951 140 F CB 1.467 39.657 39.000 -1.349 0.000 1.421 140 F HN 0.685 nan 8.300 nan 0.000 0.501 141 T N 0.077 114.395 114.554 -0.393 0.000 2.900 141 T HA 0.798 5.148 4.350 0.000 0.000 0.295 141 T C -0.735 173.858 174.700 -0.178 0.000 1.044 141 T CA -0.611 61.286 62.100 -0.338 0.000 0.995 141 T CB 1.761 70.531 68.868 -0.163 0.000 1.072 141 T HN 1.116 nan 8.240 nan 0.000 0.473 142 I N -0.561 119.910 120.570 -0.165 0.000 2.957 142 I HA 0.878 5.048 4.170 0.000 0.000 0.310 142 I C -0.485 175.626 176.117 -0.009 0.000 1.063 142 I CA -1.105 60.190 61.300 -0.009 0.000 1.033 142 I CB 2.594 40.605 38.000 0.018 0.000 1.230 142 I HN 0.859 nan 8.210 nan 0.000 0.447 143 T N 0.001 114.579 114.554 0.041 0.000 2.841 143 T HA 0.593 4.943 4.350 0.000 0.000 0.283 143 T C -0.435 174.278 174.700 0.022 0.000 1.000 143 T CA -0.598 61.519 62.100 0.028 0.000 0.977 143 T CB 1.674 70.571 68.868 0.048 0.000 0.979 143 T HN 0.864 nan 8.240 nan 0.000 0.446 144 T N 1.408 115.960 114.554 -0.003 0.000 2.893 144 T HA 0.400 4.750 4.350 0.000 0.000 0.291 144 T C 0.890 175.592 174.700 0.004 0.000 1.028 144 T CA -0.784 61.306 62.100 -0.016 0.000 0.995 144 T CB 1.178 70.004 68.868 -0.069 0.000 1.051 144 T HN 0.777 nan 8.240 nan 0.000 0.470 145 N N 2.637 121.348 118.700 0.018 0.000 2.398 145 N HA 0.037 4.777 4.740 0.000 0.000 0.188 145 N C -0.284 175.237 175.510 0.019 0.000 1.122 145 N CA -0.168 52.896 53.050 0.023 0.000 0.866 145 N CB 0.168 38.676 38.487 0.036 0.000 0.970 145 N HN 0.491 nan 8.380 nan 0.000 0.462 146 K N 0.772 121.176 120.400 0.007 0.000 2.234 146 K HA 0.206 4.526 4.320 0.000 0.000 0.282 146 K C 0.178 176.784 176.600 0.009 0.000 1.039 146 K CA -0.538 55.755 56.287 0.011 0.000 0.928 146 K CB 1.070 33.570 32.500 -0.001 0.000 1.039 146 K HN -0.102 nan 8.250 nan 0.000 0.470 147 N N 1.382 120.095 118.700 0.022 0.000 2.142 147 N HA -0.071 4.669 4.740 0.000 0.000 0.186 147 N C -0.125 175.400 175.510 0.025 0.000 1.023 147 N CA 1.254 54.318 53.050 0.024 0.000 0.852 147 N CB 0.177 38.683 38.487 0.032 0.000 0.998 147 N HN 0.419 nan 8.380 nan 0.000 0.424 148 M N 0.739 120.359 119.600 0.033 0.000 2.125 148 M HA 0.373 4.853 4.480 0.000 0.000 0.321 148 M C -0.899 175.407 176.300 0.011 0.000 0.983 148 M CA -0.605 54.715 55.300 0.033 0.000 0.934 148 M CB 1.669 34.306 32.600 0.062 0.000 1.542 148 M HN -0.232 nan 8.290 nan 0.000 0.424 149 V N 3.362 123.270 119.914 -0.010 0.000 2.914 149 V HA 0.725 4.845 4.120 0.000 0.000 0.314 149 V C -0.118 175.939 176.094 -0.063 0.000 1.084 149 V CA -0.404 61.867 62.300 -0.049 0.000 0.963 149 V CB 2.585 34.370 31.823 -0.062 0.000 1.025 149 V HN 0.990 nan 8.190 nan 0.000 0.432 150 T N 3.132 117.625 114.554 -0.101 0.000 2.904 150 T HA 0.317 4.667 4.350 0.000 0.000 0.290 150 T C 1.292 175.935 174.700 -0.095 0.000 1.018 150 T CA -0.544 61.501 62.100 -0.092 0.000 1.075 150 T CB 0.912 69.717 68.868 -0.105 0.000 0.986 150 T HN 0.442 nan 8.240 nan 0.000 0.523 151 I N 1.073 121.596 120.570 -0.079 0.000 2.208 151 I HA -0.197 3.973 4.170 0.000 0.000 0.245 151 I C 2.712 178.799 176.117 -0.051 0.000 1.097 151 I CA 1.615 62.837 61.300 -0.131 0.000 1.363 151 I CB -1.320 36.608 38.000 -0.120 0.000 1.051 151 I HN 0.906 nan 8.210 nan 0.000 0.413 152 Q N 0.738 120.473 119.800 -0.107 0.000 2.045 152 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 152 Q C 2.242 178.158 176.000 -0.140 0.000 0.991 152 Q CA 2.458 58.035 55.803 -0.377 0.000 0.851 152 Q CB -0.151 28.224 28.738 -0.605 0.000 0.911 152 Q HN 0.547 nan 8.270 nan 0.000 0.418 153 E N -0.172 119.915 120.200 -0.188 0.000 2.077 153 E HA -0.205 4.146 4.350 0.000 0.000 0.193 153 E C 2.109 178.597 176.600 -0.186 0.000 0.989 153 E CA 1.088 57.203 56.400 -0.477 0.000 0.800 153 E CB -0.120 29.046 29.700 -0.890 0.000 0.746 153 E HN 0.440 nan 8.360 nan 0.000 0.452 154 L N 0.828 122.024 121.223 -0.044 0.000 1.994 154 L HA -0.202 4.138 4.340 0.000 0.000 0.208 154 L C 2.553 179.603 176.870 0.300 0.000 1.071 154 L CA 1.560 56.478 54.840 0.131 0.000 0.745 154 L CB -0.671 41.527 42.059 0.232 0.000 0.892 154 L HN 0.253 nan 8.230 nan 0.000 0.431 155 D N -0.484 120.170 120.400 0.424 0.000 2.092 155 D HA -0.279 4.361 4.640 0.000 0.000 0.193 155 D C 2.032 178.592 176.300 0.433 0.000 0.994 155 D CA 1.472 55.793 54.000 0.535 0.000 0.828 155 D CB -0.217 40.989 40.800 0.677 0.000 0.963 155 D HN 0.286 nan 8.370 nan 0.000 0.450 156 Y N 1.392 121.918 120.300 0.377 0.000 2.081 156 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 156 Y C 2.244 178.416 175.900 0.453 0.000 1.163 156 Y CA 2.326 60.739 58.100 0.522 0.000 1.135 156 Y CB -0.211 38.556 38.460 0.511 0.000 0.970 156 Y HN -0.086 nan 8.280 nan 0.000 0.498 157 K N -0.123 120.492 120.400 0.358 0.000 2.063 157 K HA -0.181 4.139 4.320 0.000 0.000 0.208 157 K C 2.359 179.145 176.600 0.309 0.000 1.048 157 K CA 1.308 57.766 56.287 0.286 0.000 0.928 157 K CB -0.441 32.217 32.500 0.264 0.000 0.713 157 K HN 0.453 nan 8.250 nan 0.000 0.442 158 A N 1.535 124.530 122.820 0.292 0.000 1.898 158 A HA -0.136 4.184 4.320 0.000 0.000 0.216 158 A C 2.001 179.763 177.584 0.297 0.000 1.181 158 A CA 1.155 53.422 52.037 0.383 0.000 0.620 158 A CB -0.301 18.831 19.000 0.221 0.000 0.819 158 A HN 0.193 nan 8.150 nan 0.000 0.442 159 R N -1.605 118.973 120.500 0.130 0.000 2.115 159 R HA -0.100 4.240 4.340 0.000 0.000 0.226 159 R C 2.143 178.483 176.300 0.067 0.000 1.100 159 R CA 1.325 57.411 56.100 -0.023 0.000 0.980 159 R CB -0.557 29.530 30.300 -0.355 0.000 0.875 159 R HN 0.779 nan 8.270 nan 0.000 0.445 160 H N 0.171 119.217 119.070 -0.040 0.000 2.290 160 H HA -0.219 4.337 4.556 0.000 0.000 0.298 160 H C 1.836 177.169 175.328 0.008 0.000 1.087 160 H CA 2.215 58.229 56.048 -0.056 0.000 1.291 160 H CB -0.379 29.256 29.762 -0.211 0.000 1.369 160 H HN 0.270 nan 8.280 nan 0.000 0.492 161 W N 0.859 122.120 121.300 -0.065 0.000 2.315 161 W HA -0.246 4.414 4.660 0.000 0.000 0.323 161 W C 2.113 178.416 176.519 -0.359 0.000 1.233 161 W CA 2.313 59.513 57.345 -0.243 0.000 1.267 161 W CB -0.540 28.732 29.460 -0.313 0.000 1.160 161 W HN 0.264 nan 8.180 nan 0.000 0.474 162 L N -0.412 120.793 121.223 -0.029 0.000 2.275 162 L HA -0.180 4.160 4.340 0.000 0.000 0.215 162 L C 2.277 179.005 176.870 -0.237 0.000 1.119 162 L CA 1.470 56.226 54.840 -0.140 0.000 0.790 162 L CB -1.057 40.969 42.059 -0.055 0.000 0.919 162 L HN -0.051 nan 8.230 nan 0.000 0.443 163 T N -1.070 113.357 114.554 -0.213 0.000 2.809 163 T HA -0.103 4.247 4.350 0.000 0.000 0.260 163 T C 1.991 176.557 174.700 -0.223 0.000 1.039 163 T CA 0.729 62.739 62.100 -0.149 0.000 1.141 163 T CB 0.045 68.932 68.868 0.031 0.000 0.869 163 T HN 0.157 nan 8.240 nan 0.000 0.437 164 K N 0.679 120.856 120.400 -0.372 0.000 2.026 164 K HA -0.089 4.232 4.320 0.000 0.000 0.208 164 K C 2.247 178.584 176.600 -0.438 0.000 1.048 164 K CA 1.136 57.182 56.287 -0.402 0.000 0.929 164 K CB 0.024 32.204 32.500 -0.533 0.000 0.713 164 K HN 0.263 nan 8.250 nan 0.000 0.439 165 E N -0.075 119.713 120.200 -0.686 0.000 2.190 165 E HA -0.022 4.328 4.350 0.000 0.000 0.191 165 E C 1.176 177.501 176.600 -0.459 0.000 0.978 165 E CA 0.752 56.706 56.400 -0.742 0.000 0.839 165 E CB 0.368 29.193 29.700 -1.458 0.000 0.787 165 E HN 0.061 nan 8.360 nan 0.000 0.473 166 K N 0.466 120.667 120.400 -0.333 0.000 2.501 166 K HA 0.109 4.429 4.320 0.000 0.000 0.204 166 K C -0.411 176.185 176.600 -0.007 0.000 1.067 166 K CA -0.169 56.053 56.287 -0.109 0.000 1.060 166 K CB 1.130 33.643 32.500 0.022 0.000 0.873 166 K HN -0.098 nan 8.250 nan 0.000 0.540 167 K N 0.961 121.319 120.400 -0.069 0.000 3.150 167 K HA -0.196 4.124 4.320 0.000 0.000 0.267 167 K C 0.923 177.565 176.600 0.069 0.000 1.028 167 K CA 0.259 56.533 56.287 -0.021 0.000 0.753 167 K CB -2.059 30.409 32.500 -0.054 0.000 1.288 167 K HN 0.141 nan 8.250 nan 0.000 0.473 168 L N -0.170 121.058 121.223 0.010 0.000 2.042 168 L HA -0.111 4.229 4.340 0.000 0.000 0.210 168 L C 0.421 177.167 176.870 -0.208 0.000 1.076 168 L CA 1.818 56.587 54.840 -0.118 0.000 0.749 168 L CB -0.052 41.674 42.059 -0.554 0.000 0.893 168 L HN 0.293 nan 8.230 nan 0.000 0.432 169 Y N -0.358 120.048 120.300 0.176 0.000 2.361 169 Y HA 0.598 5.148 4.550 0.000 0.000 0.337 169 Y C 0.097 176.067 175.900 0.117 0.000 0.965 169 Y CA -1.339 56.867 58.100 0.177 0.000 1.091 169 Y CB 1.148 39.674 38.460 0.110 0.000 1.182 169 Y HN 0.089 nan 8.280 nan 0.000 0.450 170 E N 1.355 121.712 120.200 0.262 0.000 2.334 170 E HA 0.272 4.622 4.350 0.000 0.000 0.256 170 E C 0.077 176.779 176.600 0.171 0.000 0.958 170 E CA -0.891 55.622 56.400 0.188 0.000 0.821 170 E CB 1.433 31.217 29.700 0.139 0.000 1.269 170 E HN 0.543 nan 8.360 nan 0.000 0.413 171 F N 1.236 121.228 119.950 0.070 0.000 2.126 171 F HA -0.179 4.348 4.527 0.000 0.000 0.299 171 F C 1.198 177.036 175.800 0.062 0.000 1.096 171 F CA 1.924 59.956 58.000 0.053 0.000 1.255 171 F CB 0.318 39.338 39.000 0.033 0.000 0.997 171 F HN 0.372 nan 8.300 nan 0.000 0.479 172 D N -0.019 120.420 120.400 0.064 0.000 2.819 172 D HA 0.374 5.014 4.640 0.000 0.000 0.326 172 D C 0.129 176.466 176.300 0.061 0.000 1.408 172 D CA 0.717 54.721 54.000 0.006 0.000 0.811 172 D CB 0.290 41.201 40.800 0.185 0.000 1.148 172 D HN 0.458 nan 8.370 nan 0.000 0.457 173 G N -0.733 108.114 108.800 0.079 0.000 2.513 173 G HA2 0.400 4.360 3.960 0.000 0.000 0.182 173 G HA3 0.400 4.360 3.960 0.000 0.000 0.182 173 G C -1.400 173.584 174.900 0.140 0.000 1.190 173 G CA 0.025 45.179 45.100 0.090 0.000 0.987 173 G HN 0.302 nan 8.290 nan 0.000 0.479 174 S N -1.970 113.786 115.700 0.095 0.000 2.567 174 S HA 0.631 5.102 4.470 0.000 0.000 0.270 174 S C 0.875 175.461 174.600 -0.024 0.000 1.152 174 S CA 0.770 59.047 58.200 0.129 0.000 0.835 174 S CB 1.119 64.458 63.200 0.232 0.000 1.115 174 S HN 2.175 nan 8.310 nan 0.000 0.459 175 A N 1.673 124.405 122.820 -0.146 0.000 2.172 175 A HA 0.327 4.647 4.320 0.000 0.000 0.216 175 A C 0.140 177.280 177.584 -0.739 0.000 1.154 175 A CA 0.964 52.705 52.037 -0.493 0.000 0.701 175 A CB -0.595 17.974 19.000 -0.718 0.000 0.789 175 A HN 0.566 nan 8.150 nan 0.000 0.465 176 F N -2.953 117.023 119.950 0.043 0.000 2.639 176 F HA 0.540 5.067 4.527 0.000 0.000 0.339 176 F C 1.205 176.946 175.800 -0.097 0.000 1.071 176 F CA -0.536 57.479 58.000 0.025 0.000 0.994 176 F CB 1.359 40.436 39.000 0.128 0.000 1.341 176 F HN 0.028 nan 8.300 nan 0.000 0.498 177 E N 0.261 120.519 120.200 0.096 0.000 2.330 177 E HA 0.176 4.526 4.350 0.000 0.000 0.200 177 E C -0.438 176.011 176.600 -0.252 0.000 0.922 177 E CA 0.558 56.906 56.400 -0.086 0.000 0.935 177 E CB 0.503 30.195 29.700 -0.013 0.000 0.917 177 E HN 0.529 nan 8.360 nan 0.000 0.491 178 S N -2.058 113.619 115.700 -0.038 0.000 2.611 178 S HA 0.849 5.319 4.470 0.000 0.000 0.268 178 S C -0.058 174.774 174.600 0.386 0.000 1.156 178 S CA -0.577 57.710 58.200 0.145 0.000 0.817 178 S CB 1.470 64.748 63.200 0.129 0.000 1.122 178 S HN 0.464 nan 8.310 nan 0.000 0.466 179 G N -0.160 108.942 108.800 0.503 0.000 2.322 179 G HA2 0.567 4.527 3.960 0.000 0.000 0.295 179 G HA3 0.567 4.527 3.960 0.000 0.000 0.295 179 G C -2.053 173.083 174.900 0.394 0.000 1.369 179 G CA -0.156 45.150 45.100 0.342 0.000 0.821 179 G HN 1.964 nan 8.290 nan 0.000 0.536 180 Y N -1.504 118.872 120.300 0.126 0.000 2.571 180 Y HA 0.824 5.374 4.550 0.000 0.000 0.341 180 Y C -1.125 174.858 175.900 0.138 0.000 1.076 180 Y CA -1.749 56.457 58.100 0.176 0.000 1.029 180 Y CB 1.622 40.147 38.460 0.109 0.000 1.308 180 Y HN 0.752 nan 8.280 nan 0.000 0.461 181 I N 3.341 124.067 120.570 0.260 0.000 2.354 181 I HA 0.513 4.683 4.170 0.000 0.000 0.292 181 I C -1.060 175.103 176.117 0.076 0.000 0.989 181 I CA -0.767 60.539 61.300 0.010 0.000 1.188 181 I CB 1.097 39.103 38.000 0.009 0.000 1.342 181 I HN 0.827 nan 8.210 nan 0.000 0.457 182 K N 7.027 127.343 120.400 -0.141 0.000 2.292 182 K HA 0.504 4.824 4.320 0.000 0.000 0.257 182 K C -1.963 174.366 176.600 -0.452 0.000 0.940 182 K CA -0.467 55.782 56.287 -0.063 0.000 0.811 182 K CB 1.197 33.815 32.500 0.196 0.000 1.120 182 K HN 0.475 nan 8.250 nan 0.000 0.428 183 F N 1.675 121.329 119.950 -0.492 0.000 2.482 183 F HA 0.361 4.888 4.527 0.000 0.000 0.331 183 F C -0.141 175.379 175.800 -0.467 0.000 1.115 183 F CA -0.611 57.046 58.000 -0.572 0.000 0.955 183 F CB 2.552 40.985 39.000 -0.946 0.000 1.136 183 F HN 0.341 nan 8.300 nan 0.000 0.452 184 T N 2.470 116.983 114.554 -0.069 0.000 2.812 184 T HA 0.202 4.552 4.350 0.000 0.000 0.282 184 T C 0.697 175.419 174.700 0.036 0.000 0.990 184 T CA -0.599 61.492 62.100 -0.015 0.000 0.960 184 T CB 1.847 70.704 68.868 -0.017 0.000 0.948 184 T HN 0.674 nan 8.240 nan 0.000 0.438 185 E N 1.393 121.637 120.200 0.074 0.000 2.112 185 E HA -0.038 4.312 4.350 0.000 0.000 0.190 185 E C 1.337 177.972 176.600 0.059 0.000 0.979 185 E CA 0.643 57.098 56.400 0.092 0.000 0.814 185 E CB 0.230 30.007 29.700 0.128 0.000 0.762 185 E HN 0.503 nan 8.360 nan 0.000 0.460 186 K N -0.762 119.665 120.400 0.045 0.000 2.042 186 K HA -0.140 4.180 4.320 0.000 0.000 0.433 186 K C 0.452 177.069 176.600 0.029 0.000 0.538 186 K CA 1.150 57.454 56.287 0.030 0.000 1.941 186 K CB -1.735 30.781 32.500 0.027 0.000 0.668 186 K HN 0.117 nan 8.250 nan 0.000 0.314 187 N N 2.312 121.034 118.700 0.036 0.000 2.696 187 N HA -0.055 4.685 4.740 0.000 0.000 0.196 187 N C 0.380 175.912 175.510 0.036 0.000 1.220 187 N CA 1.631 54.701 53.050 0.034 0.000 0.940 187 N CB -0.529 37.980 38.487 0.037 0.000 0.999 187 N HN 0.551 nan 8.380 nan 0.000 0.447 188 N N -1.369 117.354 118.700 0.038 0.000 2.753 188 N HA -0.198 4.542 4.740 0.000 0.000 0.251 188 N C -1.014 174.528 175.510 0.053 0.000 1.097 188 N CA 1.311 54.383 53.050 0.037 0.000 0.786 188 N CB -1.925 36.577 38.487 0.026 0.000 1.137 188 N HN 0.724 nan 8.380 nan 0.000 0.566 189 T N -2.228 112.369 114.554 0.073 0.000 2.899 189 T HA 0.569 4.919 4.350 0.000 0.000 0.295 189 T C 0.442 175.221 174.700 0.132 0.000 1.033 189 T CA 0.085 62.246 62.100 0.102 0.000 1.084 189 T CB 1.628 70.566 68.868 0.116 0.000 0.979 189 T HN 0.547 nan 8.240 nan 0.000 0.532 190 S N 1.467 117.260 115.700 0.154 0.000 2.569 190 S HA 0.865 5.335 4.470 0.000 0.000 0.280 190 S C -1.005 173.733 174.600 0.230 0.000 1.111 190 S CA -1.085 57.185 58.200 0.116 0.000 0.887 190 S CB 1.438 64.678 63.200 0.067 0.000 1.095 190 S HN 1.231 nan 8.310 nan 0.000 0.476 191 F N -1.688 118.328 119.950 0.110 0.000 2.741 191 F HA 0.922 5.449 4.527 0.000 0.000 0.313 191 F C -1.777 174.074 175.800 0.084 0.000 1.153 191 F CA -1.253 56.757 58.000 0.016 0.000 0.931 191 F CB 0.827 39.739 39.000 -0.147 0.000 1.335 191 F HN 0.904 nan 8.300 nan 0.000 0.460 192 W N 0.201 121.515 121.300 0.022 0.000 3.118 192 W HA 0.749 5.409 4.660 0.000 0.000 0.328 192 W C -2.773 173.752 176.519 0.009 0.000 1.239 192 W CA -2.008 55.310 57.345 -0.045 0.000 1.176 192 W CB 0.930 30.463 29.460 0.122 0.000 1.433 192 W HN 0.644 nan 8.180 nan 0.000 0.562 193 F N 1.692 121.968 119.950 0.543 0.000 2.495 193 F HA 0.156 4.683 4.527 0.000 0.000 0.327 193 F C 0.754 176.877 175.800 0.538 0.000 1.103 193 F CA -0.954 57.233 58.000 0.312 0.000 0.949 193 F CB 1.590 40.729 39.000 0.232 0.000 1.142 193 F HN 0.137 nan 8.300 nan 0.000 0.457 194 D N 3.152 123.959 120.400 0.678 0.000 2.458 194 D HA 0.051 4.691 4.640 0.000 0.000 0.243 194 D C 0.615 177.117 176.300 0.336 0.000 1.146 194 D CA 0.464 54.795 54.000 0.551 0.000 0.877 194 D CB 1.170 42.247 40.800 0.462 0.000 1.176 194 D HN 0.560 nan 8.370 nan 0.000 0.461 195 L N 3.227 124.615 121.223 0.274 0.000 2.509 195 L HA 0.118 4.458 4.340 0.000 0.000 0.222 195 L C 0.342 177.177 176.870 -0.058 0.000 1.123 195 L CA 0.215 55.077 54.840 0.036 0.000 0.856 195 L CB 0.028 41.938 42.059 -0.247 0.000 0.985 195 L HN 0.283 nan 8.230 nan 0.000 0.456 196 F N -0.078 120.097 119.950 0.375 0.000 2.538 196 F HA 0.448 4.975 4.527 0.000 0.000 0.325 196 F C -2.027 173.959 175.800 0.311 0.000 1.066 196 F CA -2.620 55.584 58.000 0.340 0.000 0.946 196 F CB 1.131 40.277 39.000 0.243 0.000 1.199 196 F HN -0.290 nan 8.300 nan 0.000 0.473 197 P HA 0.099 nan 4.420 nan 0.000 0.275 197 P C -1.104 176.350 177.300 0.256 0.000 1.228 197 P CA -0.465 62.861 63.100 0.376 0.000 0.786 197 P CB 0.922 32.609 31.700 -0.022 0.000 0.927 198 K N 1.829 122.387 120.400 0.263 0.000 2.527 198 K HA -0.095 4.225 4.320 0.000 0.000 0.278 198 K C 1.817 178.620 176.600 0.337 0.000 0.981 198 K CA 0.308 56.738 56.287 0.238 0.000 1.009 198 K CB 0.383 32.980 32.500 0.161 0.000 0.895 198 K HN 0.447 nan 8.250 nan 0.000 0.493 199 K N 1.411 121.983 120.400 0.287 0.000 2.211 199 K HA -0.178 4.142 4.320 0.000 0.000 0.203 199 K C 0.623 177.349 176.600 0.209 0.000 1.050 199 K CA 1.461 57.929 56.287 0.301 0.000 0.945 199 K CB 0.087 32.695 32.500 0.180 0.000 0.732 199 K HN 0.430 nan 8.250 nan 0.000 0.451 200 E N 0.801 121.101 120.200 0.167 0.000 2.482 200 E HA -0.004 4.346 4.350 0.000 0.000 0.196 200 E C 0.055 176.731 176.600 0.126 0.000 1.047 200 E CA 0.155 56.620 56.400 0.108 0.000 0.869 200 E CB 0.138 29.885 29.700 0.078 0.000 0.836 200 E HN 0.119 nan 8.360 nan 0.000 0.520 201 L N 1.327 122.689 121.223 0.231 0.000 2.480 201 L HA 0.167 4.507 4.340 0.000 0.000 0.243 201 L C -1.159 175.896 176.870 0.307 0.000 1.315 201 L CA -0.177 54.807 54.840 0.239 0.000 1.231 201 L CB 0.043 42.270 42.059 0.280 0.000 1.444 201 L HN -0.234 nan 8.230 nan 0.000 0.409 202 V N 2.838 122.836 119.914 0.140 0.000 2.668 202 V HA 0.472 4.592 4.120 0.000 0.000 0.304 202 V C -1.790 174.343 176.094 0.065 0.000 1.071 202 V CA -1.224 61.119 62.300 0.072 0.000 0.894 202 V CB 1.715 33.480 31.823 -0.096 0.000 1.008 202 V HN 0.425 nan 8.190 nan 0.000 0.425 203 P HA 0.167 nan 4.420 nan 0.000 0.271 203 P C -0.617 176.836 177.300 0.256 0.000 1.238 203 P CA -0.315 62.884 63.100 0.165 0.000 0.794 203 P CB 0.582 32.389 31.700 0.177 0.000 0.959 204 F N 1.088 121.142 119.950 0.174 0.000 2.504 204 F HA 0.168 4.695 4.527 0.000 0.000 0.369 204 F C -0.172 175.708 175.800 0.134 0.000 1.082 204 F CA -0.421 57.678 58.000 0.164 0.000 1.216 204 F CB 0.366 39.448 39.000 0.137 0.000 1.108 204 F HN -0.056 nan 8.300 nan 0.000 0.554 205 V N 10.103 129.636 119.914 -0.635 0.000 2.275 205 V HA 0.181 4.301 4.120 0.000 0.000 0.272 205 V C -1.670 173.808 176.094 -1.028 0.000 1.028 205 V CA -1.286 60.605 62.300 -0.682 0.000 0.810 205 V CB 0.923 32.341 31.823 -0.675 0.000 1.043 205 V HN 0.657 nan 8.190 nan 0.000 0.453 206 P HA -0.227 nan 4.420 nan 0.000 0.216 206 P C 1.610 178.475 177.300 -0.725 0.000 1.157 206 P CA 1.708 64.381 63.100 -0.712 0.000 0.880 206 P CB -0.043 31.523 31.700 -0.223 0.000 0.791 207 Y N 0.191 120.052 120.300 -0.732 0.000 2.315 207 Y HA -0.075 4.475 4.550 0.000 0.000 0.288 207 Y C 1.725 177.408 175.900 -0.362 0.000 1.154 207 Y CA 1.126 58.876 58.100 -0.583 0.000 1.229 207 Y CB -1.469 36.840 38.460 -0.251 0.000 0.980 207 Y HN -0.119 nan 8.280 nan 0.000 0.540 208 K N -0.674 119.213 120.400 -0.855 0.000 2.296 208 K HA -0.004 4.316 4.320 0.000 0.000 0.200 208 K C 1.574 177.936 176.600 -0.396 0.000 1.048 208 K CA 0.970 56.922 56.287 -0.558 0.000 0.966 208 K CB -0.254 31.898 32.500 -0.579 0.000 0.754 208 K HN 0.401 nan 8.250 nan 0.000 0.466 209 F N 0.562 120.187 119.950 -0.540 0.000 2.262 209 F HA 0.049 4.576 4.527 0.000 0.000 0.292 209 F C 1.349 176.900 175.800 -0.415 0.000 1.081 209 F CA 0.840 58.616 58.000 -0.373 0.000 1.355 209 F CB 0.296 39.151 39.000 -0.241 0.000 1.069 209 F HN -0.159 nan 8.300 nan 0.000 0.506 210 L N 0.953 122.020 121.223 -0.260 0.000 2.554 210 L HA -0.065 4.275 4.340 0.000 0.000 0.226 210 L C 1.672 178.056 176.870 -0.810 0.000 1.137 210 L CA 0.335 54.955 54.840 -0.366 0.000 0.863 210 L CB -0.781 41.294 42.059 0.028 0.000 0.985 210 L HN 0.244 nan 8.230 nan 0.000 0.451 211 N N 1.680 119.759 118.700 -1.035 0.000 2.443 211 N HA -0.226 4.514 4.740 0.000 0.000 0.184 211 N C 1.649 176.690 175.510 -0.781 0.000 1.037 211 N CA 1.412 53.652 53.050 -1.349 0.000 0.896 211 N CB -0.783 37.184 38.487 -0.866 0.000 0.959 211 N HN 0.589 nan 8.380 nan 0.000 0.442 212 I N -3.133 116.978 120.570 -0.765 0.000 2.399 212 I HA -0.245 3.925 4.170 0.000 0.000 0.254 212 I C 1.027 176.845 176.117 -0.498 0.000 1.146 212 I CA 1.293 62.175 61.300 -0.697 0.000 1.412 212 I CB -0.700 36.630 38.000 -1.117 0.000 1.076 212 I HN -0.138 nan 8.210 nan 0.000 0.432 213 Y N 2.106 122.224 120.300 -0.303 0.000 2.546 213 Y HA 0.284 4.834 4.550 0.000 0.000 0.287 213 Y C 2.543 178.433 175.900 -0.017 0.000 1.158 213 Y CA 0.004 58.042 58.100 -0.103 0.000 1.307 213 Y CB -0.973 37.490 38.460 0.004 0.000 1.036 213 Y HN 0.190 nan 8.280 nan 0.000 0.532 214 G N 0.275 109.103 108.800 0.046 0.000 2.559 214 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 214 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 214 G C 1.038 175.997 174.900 0.098 0.000 1.126 214 G CA 0.966 46.176 45.100 0.184 0.000 0.778 214 G HN 0.463 nan 8.290 nan 0.000 0.543 215 D N -0.517 119.901 120.400 0.030 0.000 2.355 215 D HA -0.039 4.601 4.640 0.000 0.000 0.218 215 D C 1.061 177.376 176.300 0.026 0.000 1.004 215 D CA -0.116 53.887 54.000 0.006 0.000 0.880 215 D CB -0.770 39.998 40.800 -0.054 0.000 0.911 215 D HN 0.259 nan 8.370 nan 0.000 0.528 216 N N -0.098 118.631 118.700 0.047 0.000 2.708 216 N HA -0.251 4.489 4.740 0.000 0.000 0.249 216 N C -0.678 174.833 175.510 0.002 0.000 1.097 216 N CA 0.611 53.672 53.050 0.018 0.000 0.710 216 N CB -1.043 37.447 38.487 0.005 0.000 1.032 216 N HN 0.320 nan 8.380 nan 0.000 0.551 217 K N 0.198 120.585 120.400 -0.021 0.000 2.511 217 K HA 0.129 4.449 4.320 0.000 0.000 0.280 217 K C -0.540 176.041 176.600 -0.032 0.000 1.008 217 K CA 0.281 56.535 56.287 -0.054 0.000 1.050 217 K CB 0.451 32.855 32.500 -0.159 0.000 0.889 217 K HN 0.060 nan 8.250 nan 0.000 0.484 218 V N 5.543 125.449 119.914 -0.013 0.000 2.555 218 V HA 0.451 4.571 4.120 0.000 0.000 0.302 218 V C -0.287 175.815 176.094 0.014 0.000 1.038 218 V CA -0.680 61.617 62.300 -0.004 0.000 0.887 218 V CB 1.630 33.461 31.823 0.012 0.000 0.991 218 V HN 0.675 nan 8.190 nan 0.000 0.434 219 V N 0.422 120.347 119.914 0.019 0.000 3.167 219 V HA 0.708 4.828 4.120 0.000 0.000 0.310 219 V C -0.909 175.205 176.094 0.034 0.000 1.207 219 V CA -0.904 61.420 62.300 0.040 0.000 1.059 219 V CB 2.212 34.074 31.823 0.065 0.000 1.079 219 V HN 0.702 nan 8.190 nan 0.000 0.446 220 D N 0.990 121.414 120.400 0.039 0.000 2.316 220 D HA 0.317 4.957 4.640 0.000 0.000 0.245 220 D C 1.345 177.660 176.300 0.025 0.000 1.171 220 D CA 0.614 54.633 54.000 0.031 0.000 0.856 220 D CB 1.814 42.633 40.800 0.031 0.000 1.090 220 D HN 0.805 nan 8.370 nan 0.000 0.476 221 S N 3.572 119.281 115.700 0.015 0.000 2.442 221 S HA -0.125 4.345 4.470 0.000 0.000 0.236 221 S C 1.403 176.003 174.600 -0.000 0.000 1.007 221 S CA 0.680 58.884 58.200 0.006 0.000 0.965 221 S CB 0.051 63.249 63.200 -0.003 0.000 0.773 221 S HN 0.499 nan 8.310 nan 0.000 0.504 222 K N 1.235 121.637 120.400 0.003 0.000 2.400 222 K HA 0.134 4.454 4.320 0.000 0.000 0.194 222 K C 1.422 178.020 176.600 -0.004 0.000 1.033 222 K CA 0.910 57.195 56.287 -0.003 0.000 1.021 222 K CB 0.145 32.646 32.500 0.002 0.000 0.808 222 K HN 0.595 nan 8.250 nan 0.000 0.505 223 S N -0.453 115.249 115.700 0.004 0.000 2.787 223 S HA 0.139 4.609 4.470 0.000 0.000 0.255 223 S C 0.272 174.876 174.600 0.006 0.000 1.051 223 S CA -0.606 57.595 58.200 0.002 0.000 1.124 223 S CB -0.101 63.105 63.200 0.010 0.000 1.104 223 S HN 0.085 nan 8.310 nan 0.000 0.623 224 I N 3.577 124.158 120.570 0.018 0.000 2.668 224 I HA 0.229 4.399 4.170 0.000 0.000 0.285 224 I C 0.125 176.240 176.117 -0.003 0.000 1.168 224 I CA 0.180 61.505 61.300 0.041 0.000 1.424 224 I CB 0.510 38.565 38.000 0.091 0.000 1.377 224 I HN 0.130 nan 8.210 nan 0.000 0.560 225 K N 8.599 128.987 120.400 -0.020 0.000 2.211 225 K HA 0.456 4.776 4.320 0.000 0.000 0.275 225 K C -1.230 175.270 176.600 -0.166 0.000 1.024 225 K CA -0.537 55.696 56.287 -0.090 0.000 0.887 225 K CB 0.728 33.180 32.500 -0.079 0.000 1.084 225 K HN 0.667 nan 8.250 nan 0.000 0.463 226 M N 3.845 123.280 119.600 -0.274 0.000 2.243 226 M HA 0.290 4.770 4.480 0.000 0.000 0.324 226 M C -1.007 175.013 176.300 -0.466 0.000 1.031 226 M CA -0.478 54.528 55.300 -0.490 0.000 0.949 226 M CB 2.036 34.345 32.600 -0.484 0.000 1.615 226 M HN 0.455 nan 8.290 nan 0.000 0.430 227 E N 2.154 122.054 120.200 -0.501 0.000 2.272 227 E HA 0.626 4.976 4.350 0.000 0.000 0.269 227 E C -1.376 174.847 176.600 -0.629 0.000 0.877 227 E CA -0.936 55.142 56.400 -0.536 0.000 0.755 227 E CB 3.173 32.601 29.700 -0.453 0.000 1.192 227 E HN 0.312 nan 8.360 nan 0.000 0.422 228 V N 2.934 122.416 119.914 -0.720 0.000 2.513 228 V HA 0.473 4.593 4.120 0.000 0.000 0.299 228 V C -1.034 174.473 176.094 -0.979 0.000 1.035 228 V CA -0.668 61.240 62.300 -0.652 0.000 0.889 228 V CB 0.772 32.369 31.823 -0.376 0.000 0.988 228 V HN 0.545 nan 8.190 nan 0.000 0.440 229 F N 4.843 124.433 119.950 -0.599 0.000 2.507 229 F HA 0.706 5.233 4.527 0.000 0.000 0.328 229 F C -0.196 175.366 175.800 -0.396 0.000 1.136 229 F CA -0.497 57.176 58.000 -0.546 0.000 0.930 229 F CB 1.565 40.075 39.000 -0.818 0.000 1.166 229 F HN 0.151 nan 8.300 nan 0.000 0.436 230 L N 3.528 124.653 121.223 -0.163 0.000 2.354 230 L HA 0.593 4.933 4.340 0.000 0.000 0.269 230 L C -0.806 176.076 176.870 0.020 0.000 1.005 230 L CA -1.009 53.725 54.840 -0.177 0.000 0.819 230 L CB 2.042 43.699 42.059 -0.669 0.000 1.311 230 L HN 0.506 nan 8.230 nan 0.000 0.423 231 N N 0.366 119.143 118.700 0.127 0.000 2.321 231 N HA 0.471 5.211 4.740 0.000 0.000 0.299 231 N C -0.635 175.029 175.510 0.258 0.000 1.048 231 N CA -0.441 52.705 53.050 0.160 0.000 0.836 231 N CB 2.320 40.871 38.487 0.107 0.000 1.269 231 N HN 0.641 nan 8.380 nan 0.000 0.486 232 T N -2.185 112.497 114.554 0.213 0.000 2.927 232 T HA 0.268 4.618 4.350 0.000 0.000 0.281 232 T C 0.471 175.238 174.700 0.112 0.000 0.998 232 T CA -0.464 61.747 62.100 0.185 0.000 1.019 232 T CB 1.175 70.117 68.868 0.123 0.000 1.061 232 T HN 0.519 nan 8.240 nan 0.000 0.518 233 H N 0.000 119.082 119.070 0.020 0.000 2.539 233 H HA 0.000 4.556 4.556 0.000 0.000 0.296 233 H CA 0.000 56.051 56.048 0.006 0.000 1.023 233 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496