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 1kxj_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMRIGIISV GPGNIMNLYR GVKRASENFE DVSIELVESP RNDLYDLLFI DATA SEQUENCE PGVGHFGEGM RRLRENDLID FVRKHVEDER YVVGVCLGMQ LLFEESEEAP DATA SEQUENCE GVKGLSLIEG NVVKLRSRRL PHMGWNEVIF KDTFPNGYYY FVHTYRAVCE DATA SEQUENCE EEHVLGTTEY DGEIFPSAVR KGRILGFQFH PEKSSKIGRK LLEKVIECSL DATA SEQUENCE SRR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.989 174.900 0.148 0.000 0.946 -1 G CA 0.000 45.151 45.100 0.085 0.000 0.502 0 H N 1.083 120.166 119.070 0.022 0.000 2.646 0 H HA 0.680 5.236 4.556 0.001 0.000 0.325 0 H C 0.097 175.443 175.328 0.031 0.000 1.075 0 H CA -0.367 55.699 56.048 0.030 0.000 1.421 0 H CB 1.312 31.093 29.762 0.032 0.000 1.461 0 H HN 0.323 nan 8.280 nan 0.000 0.525 1 M N 4.937 124.427 119.600 -0.184 0.000 2.105 1 M HA 0.238 4.719 4.480 0.001 0.000 0.350 1 M C -0.685 175.512 176.300 -0.173 0.000 1.308 1 M CA 0.184 55.398 55.300 -0.143 0.000 1.108 1 M CB 0.091 32.607 32.600 -0.140 0.000 1.622 1 M HN 0.466 nan 8.290 nan 0.000 0.468 2 R N 6.169 126.653 120.500 -0.026 0.000 2.522 2 R HA 0.343 4.683 4.340 0.001 0.000 0.290 2 R C -0.871 175.574 176.300 0.241 0.000 1.216 2 R CA -0.391 55.768 56.100 0.098 0.000 1.250 2 R CB -0.081 30.291 30.300 0.120 0.000 1.143 2 R HN 0.653 nan 8.270 nan 0.000 0.553 3 I N 1.367 122.031 120.570 0.158 0.000 2.474 3 I HA 0.296 4.467 4.170 0.001 0.000 0.287 3 I C 0.992 177.153 176.117 0.074 0.000 1.048 3 I CA -0.309 61.072 61.300 0.136 0.000 1.383 3 I CB 1.092 39.159 38.000 0.113 0.000 1.412 3 I HN 0.436 nan 8.210 nan 0.000 0.531 4 G N 6.576 115.275 108.800 -0.170 0.000 2.617 4 G HA2 0.752 4.713 3.960 0.001 0.000 0.306 4 G HA3 0.752 4.713 3.960 0.001 0.000 0.306 4 G C -0.992 173.785 174.900 -0.206 0.000 1.360 4 G CA -0.479 44.241 45.100 -0.634 0.000 0.983 4 G HN 0.481 nan 8.290 nan 0.000 0.496 5 I N 3.088 123.597 120.570 -0.102 0.000 2.439 5 I HA 0.251 4.422 4.170 0.001 0.000 0.285 5 I C -0.137 175.968 176.117 -0.019 0.000 1.021 5 I CA -0.931 60.388 61.300 0.032 0.000 1.091 5 I CB 2.128 40.166 38.000 0.064 0.000 1.242 5 I HN 0.207 nan 8.210 nan 0.000 0.439 6 I N 5.304 125.871 120.570 -0.005 0.000 2.680 6 I HA -0.055 4.116 4.170 0.001 0.000 0.286 6 I C 1.536 177.644 176.117 -0.014 0.000 1.144 6 I CA 0.701 61.998 61.300 -0.006 0.000 1.370 6 I CB 0.374 38.376 38.000 0.004 0.000 1.420 6 I HN 0.736 nan 8.210 nan 0.000 0.540 7 S N 4.446 120.130 115.700 -0.026 0.000 2.575 7 S HA -0.002 4.469 4.470 0.001 0.000 0.215 7 S C 1.351 175.929 174.600 -0.036 0.000 0.966 7 S CA 0.013 58.190 58.200 -0.039 0.000 0.911 7 S CB 0.380 63.541 63.200 -0.064 0.000 0.780 7 S HN 0.564 nan 8.310 nan 0.000 0.514 8 V N 2.265 122.162 119.914 -0.029 0.000 2.379 8 V HA 0.255 4.376 4.120 0.001 0.000 0.243 8 V C 1.526 177.603 176.094 -0.029 0.000 1.035 8 V CA 1.253 63.536 62.300 -0.028 0.000 1.035 8 V CB -1.062 30.746 31.823 -0.024 0.000 0.673 8 V HN 0.614 nan 8.190 nan 0.000 0.457 9 G N 1.233 110.016 108.800 -0.029 0.000 2.583 9 G HA2 0.089 4.049 3.960 0.001 0.000 0.230 9 G HA3 0.089 4.049 3.960 0.001 0.000 0.230 9 G C -2.497 172.384 174.900 -0.031 0.000 1.249 9 G CA -0.346 44.734 45.100 -0.034 0.000 0.857 9 G HN 0.455 nan 8.290 nan 0.000 0.569 10 P HA 0.379 nan 4.420 nan 0.000 0.266 10 P C 0.678 177.963 177.300 -0.024 0.000 1.195 10 P CA 1.541 64.621 63.100 -0.032 0.000 0.768 10 P CB 0.712 32.387 31.700 -0.041 0.000 0.838 11 G N 2.123 110.911 108.800 -0.021 0.000 2.663 11 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 11 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 11 G C -0.631 174.269 174.900 -0.001 0.000 1.288 11 G CA -0.916 44.181 45.100 -0.004 0.000 0.836 11 G HN 0.677 nan 8.290 nan 0.000 0.584 12 N N 0.161 118.869 118.700 0.014 0.000 2.423 12 N HA 0.234 4.975 4.740 0.001 0.000 0.275 12 N C 1.450 176.969 175.510 0.014 0.000 1.283 12 N CA 0.303 53.361 53.050 0.013 0.000 0.932 12 N CB 0.249 38.750 38.487 0.023 0.000 1.185 12 N HN 1.149 nan 8.380 nan 0.000 0.483 13 I N 1.765 122.334 120.570 -0.003 0.000 3.968 13 I HA 0.253 4.424 4.170 0.001 0.000 0.328 13 I C 1.604 177.726 176.117 0.009 0.000 1.290 13 I CA 0.144 61.440 61.300 -0.006 0.000 1.163 13 I CB -0.094 37.893 38.000 -0.022 0.000 1.024 13 I HN 0.287 nan 8.210 nan 0.000 0.413 14 M N 1.463 121.068 119.600 0.008 0.000 2.319 14 M HA 0.027 4.508 4.480 0.001 0.000 0.265 14 M C 1.647 177.993 176.300 0.078 0.000 1.068 14 M CA 1.444 56.766 55.300 0.037 0.000 1.118 14 M CB -0.762 31.840 32.600 0.003 0.000 1.395 14 M HN 0.254 nan 8.290 nan 0.000 0.435 15 N N -0.238 118.488 118.700 0.043 0.000 2.270 15 N HA -0.088 4.652 4.740 0.001 0.000 0.181 15 N C 1.553 177.072 175.510 0.015 0.000 1.016 15 N CA 0.971 54.041 53.050 0.034 0.000 0.870 15 N CB -0.346 38.158 38.487 0.029 0.000 0.979 15 N HN 0.319 nan 8.380 nan 0.000 0.431 16 L N -0.047 121.175 121.223 -0.003 0.000 2.109 16 L HA -0.067 4.274 4.340 0.001 0.000 0.207 16 L C 2.107 178.921 176.870 -0.093 0.000 1.086 16 L CA 1.314 56.100 54.840 -0.090 0.000 0.760 16 L CB -0.757 41.212 42.059 -0.150 0.000 0.910 16 L HN 0.131 nan 8.230 nan 0.000 0.437 17 Y N 0.241 120.465 120.300 -0.127 0.000 2.181 17 Y HA -0.257 4.294 4.550 0.001 0.000 0.288 17 Y C 2.649 178.505 175.900 -0.074 0.000 1.146 17 Y CA 1.844 59.881 58.100 -0.104 0.000 1.164 17 Y CB -0.100 38.320 38.460 -0.067 0.000 0.982 17 Y HN 0.104 nan 8.280 nan 0.000 0.515 18 R N -0.476 120.038 120.500 0.024 0.000 2.075 18 R HA -0.096 4.245 4.340 0.001 0.000 0.232 18 R C 2.604 178.841 176.300 -0.106 0.000 1.126 18 R CA 1.167 57.237 56.100 -0.049 0.000 0.963 18 R CB -0.885 29.433 30.300 0.030 0.000 0.858 18 R HN 0.517 nan 8.270 nan 0.000 0.435 19 G N 0.234 108.982 108.800 -0.087 0.000 2.421 19 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 19 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 19 G C 1.438 176.267 174.900 -0.118 0.000 1.171 19 G CA 0.651 45.701 45.100 -0.084 0.000 0.775 19 G HN 0.132 nan 8.290 nan 0.000 0.543 20 V N 0.851 120.651 119.914 -0.191 0.000 2.407 20 V HA -0.142 3.979 4.120 0.001 0.000 0.248 20 V C 2.688 178.683 176.094 -0.164 0.000 1.055 20 V CA 2.225 64.407 62.300 -0.197 0.000 1.049 20 V CB -0.289 31.349 31.823 -0.308 0.000 0.662 20 V HN 0.458 nan 8.190 nan 0.000 0.455 21 K N 0.031 120.274 120.400 -0.261 0.000 2.097 21 K HA -0.207 4.114 4.320 0.001 0.000 0.205 21 K C 2.320 178.852 176.600 -0.114 0.000 1.050 21 K CA 1.409 57.550 56.287 -0.243 0.000 0.938 21 K CB -0.025 32.236 32.500 -0.399 0.000 0.718 21 K HN 0.261 nan 8.250 nan 0.000 0.442 22 R N 0.454 120.899 120.500 -0.093 0.000 2.070 22 R HA -0.064 4.277 4.340 0.001 0.000 0.233 22 R C 2.137 178.424 176.300 -0.022 0.000 1.137 22 R CA 1.759 57.830 56.100 -0.049 0.000 0.945 22 R CB -0.525 29.751 30.300 -0.040 0.000 0.845 22 R HN 0.288 nan 8.270 nan 0.000 0.430 23 A N -0.174 122.644 122.820 -0.003 0.000 1.972 23 A HA -0.150 4.171 4.320 0.001 0.000 0.219 23 A C 1.961 179.628 177.584 0.138 0.000 1.169 23 A CA 1.823 53.892 52.037 0.053 0.000 0.635 23 A CB -0.687 18.362 19.000 0.081 0.000 0.810 23 A HN 0.544 nan 8.150 nan 0.000 0.446 24 S N -0.654 115.122 115.700 0.128 0.000 2.660 24 S HA 0.048 4.518 4.470 0.001 0.000 0.223 24 S C 1.035 175.732 174.600 0.163 0.000 0.963 24 S CA 0.775 59.112 58.200 0.230 0.000 0.932 24 S CB -0.244 63.018 63.200 0.102 0.000 0.775 24 S HN 0.656 nan 8.310 nan 0.000 0.531 25 E N 1.074 121.306 120.200 0.054 0.000 2.385 25 E HA 0.108 4.459 4.350 0.001 0.000 0.194 25 E C 1.385 177.954 176.600 -0.052 0.000 1.013 25 E CA 0.055 56.460 56.400 0.007 0.000 0.866 25 E CB 0.000 29.690 29.700 -0.017 0.000 0.832 25 E HN 0.498 nan 8.360 nan 0.000 0.500 26 N N 0.134 118.735 118.700 -0.164 0.000 2.270 26 N HA -0.033 4.708 4.740 0.001 0.000 0.181 26 N C 0.356 175.610 175.510 -0.427 0.000 1.016 26 N CA 0.787 53.615 53.050 -0.369 0.000 0.870 26 N CB 0.156 38.286 38.487 -0.595 0.000 0.979 26 N HN 0.022 nan 8.380 nan 0.000 0.431 27 F N 1.155 121.102 119.950 -0.004 0.000 2.321 27 F HA 0.265 4.793 4.527 0.001 0.000 0.318 27 F C 0.773 176.577 175.800 0.007 0.000 1.129 27 F CA -0.982 57.017 58.000 -0.000 0.000 1.074 27 F CB 0.546 39.544 39.000 -0.005 0.000 1.432 27 F HN -0.121 nan 8.300 nan 0.000 0.502 28 E N -1.332 119.009 120.200 0.235 0.000 2.288 28 E HA 0.444 4.795 4.350 0.001 0.000 0.268 28 E C -1.867 174.816 176.600 0.137 0.000 0.885 28 E CA -1.126 55.361 56.400 0.144 0.000 0.767 28 E CB 1.627 31.392 29.700 0.110 0.000 1.220 28 E HN 0.565 nan 8.360 nan 0.000 0.427 29 D N 0.038 120.527 120.400 0.149 0.000 2.746 29 D HA -0.124 4.517 4.640 0.001 0.000 0.241 29 D C -1.295 175.005 176.300 0.000 0.000 1.140 29 D CA 0.688 54.825 54.000 0.229 0.000 0.707 29 D CB -0.994 39.983 40.800 0.295 0.000 1.034 29 D HN 0.265 nan 8.370 nan 0.000 0.423 30 V N 0.102 119.988 119.914 -0.047 0.000 2.495 30 V HA 0.686 4.806 4.120 0.001 0.000 0.298 30 V C 0.258 176.250 176.094 -0.169 0.000 1.031 30 V CA -0.673 61.529 62.300 -0.163 0.000 0.871 30 V CB 2.145 33.950 31.823 -0.030 0.000 0.988 30 V HN 0.227 nan 8.190 nan 0.000 0.432 31 S N 4.969 120.525 115.700 -0.241 0.000 2.473 31 S HA 0.801 5.272 4.470 0.001 0.000 0.307 31 S C -0.845 173.782 174.600 0.045 0.000 1.094 31 S CA -0.526 57.645 58.200 -0.048 0.000 1.070 31 S CB 0.694 63.890 63.200 -0.007 0.000 1.019 31 S HN 0.557 nan 8.310 nan 0.000 0.480 32 I N 3.900 124.523 120.570 0.089 0.000 2.447 32 I HA 0.475 4.646 4.170 0.001 0.000 0.287 32 I C -0.547 175.702 176.117 0.220 0.000 1.023 32 I CA -0.486 60.884 61.300 0.116 0.000 1.083 32 I CB 1.925 39.926 38.000 0.002 0.000 1.245 32 I HN 0.566 nan 8.210 nan 0.000 0.434 33 E N 6.379 126.695 120.200 0.193 0.000 2.248 33 E HA 0.536 4.887 4.350 0.001 0.000 0.267 33 E C -1.167 175.478 176.600 0.076 0.000 0.877 33 E CA -0.896 55.611 56.400 0.178 0.000 0.759 33 E CB 2.943 32.783 29.700 0.233 0.000 1.182 33 E HN 0.448 nan 8.360 nan 0.000 0.418 34 L N 2.440 123.686 121.223 0.037 0.000 2.360 34 L HA 0.254 4.595 4.340 0.001 0.000 0.276 34 L C -0.407 176.452 176.870 -0.019 0.000 1.121 34 L CA -0.597 54.224 54.840 -0.031 0.000 0.845 34 L CB 0.394 42.381 42.059 -0.120 0.000 1.143 34 L HN 0.245 nan 8.230 nan 0.000 0.452 35 V N 3.520 123.414 119.914 -0.034 0.000 2.398 35 V HA 0.203 4.324 4.120 0.001 0.000 0.286 35 V C 0.597 176.684 176.094 -0.012 0.000 1.026 35 V CA -0.362 61.936 62.300 -0.005 0.000 0.868 35 V CB 1.426 33.257 31.823 0.013 0.000 0.982 35 V HN 0.965 nan 8.190 nan 0.000 0.443 36 E N 2.619 122.804 120.200 -0.024 0.000 2.715 36 E HA 0.314 4.665 4.350 0.001 0.000 0.224 36 E C -0.014 176.553 176.600 -0.054 0.000 0.962 36 E CA -0.123 56.257 56.400 -0.034 0.000 1.145 36 E CB 1.051 30.730 29.700 -0.034 0.000 1.083 36 E HN 0.632 nan 8.360 nan 0.000 0.506 37 S N 0.027 115.670 115.700 -0.095 0.000 2.567 37 S HA 0.334 4.805 4.470 0.001 0.000 0.270 37 S C -2.600 171.781 174.600 -0.364 0.000 1.152 37 S CA -1.046 57.060 58.200 -0.156 0.000 0.835 37 S CB 1.839 64.971 63.200 -0.113 0.000 1.115 37 S HN -0.139 nan 8.310 nan 0.000 0.459 38 P HA 0.033 nan 4.420 nan 0.000 0.241 38 P C 0.197 177.148 177.300 -0.581 0.000 1.191 38 P CA 0.153 62.760 63.100 -0.822 0.000 0.771 38 P CB 0.015 31.527 31.700 -0.313 0.000 0.929 39 R N 1.363 121.677 120.500 -0.310 0.000 5.015 39 R HA 0.161 4.501 4.340 0.001 0.000 0.181 39 R C 0.075 176.303 176.300 -0.120 0.000 2.160 39 R CA 0.429 56.433 56.100 -0.160 0.000 1.752 39 R CB -0.834 29.409 30.300 -0.095 0.000 1.324 39 R HN 0.377 nan 8.270 nan 0.000 0.820 40 N N 0.189 118.806 118.700 -0.137 0.000 2.610 40 N HA 0.197 4.938 4.740 0.001 0.000 0.264 40 N C -1.252 174.289 175.510 0.051 0.000 1.348 40 N CA -0.757 52.283 53.050 -0.016 0.000 0.819 40 N CB 1.831 40.373 38.487 0.092 0.000 1.521 40 N HN -0.013 nan 8.380 nan 0.000 0.497 41 D N 1.220 121.582 120.400 -0.064 0.000 2.302 41 D HA 0.243 4.884 4.640 0.001 0.000 0.248 41 D C 0.557 176.730 176.300 -0.212 0.000 1.094 41 D CA -0.171 53.773 54.000 -0.095 0.000 0.897 41 D CB 1.346 42.076 40.800 -0.116 0.000 1.200 41 D HN 0.261 nan 8.370 nan 0.000 0.429 42 L N 1.830 122.935 121.223 -0.197 0.000 2.573 42 L HA -0.121 4.219 4.340 0.001 0.000 0.290 42 L C 0.172 176.912 176.870 -0.217 0.000 1.247 42 L CA 0.659 55.281 54.840 -0.363 0.000 0.876 42 L CB -0.243 41.517 42.059 -0.498 0.000 1.123 42 L HN 0.292 nan 8.230 nan 0.000 0.505 43 Y N 1.060 121.560 120.300 0.333 0.000 2.335 43 Y HA 0.078 4.629 4.550 0.001 0.000 0.323 43 Y C 1.296 177.282 175.900 0.144 0.000 1.224 43 Y CA -0.480 57.755 58.100 0.226 0.000 1.241 43 Y CB 0.864 39.444 38.460 0.200 0.000 1.235 43 Y HN 0.540 nan 8.280 nan 0.000 0.492 44 D N 1.006 121.537 120.400 0.218 0.000 2.194 44 D HA -0.025 4.616 4.640 0.001 0.000 0.204 44 D C -0.104 176.278 176.300 0.138 0.000 0.964 44 D CA 1.252 55.334 54.000 0.137 0.000 0.846 44 D CB 0.506 41.350 40.800 0.075 0.000 0.962 44 D HN 0.273 nan 8.370 nan 0.000 0.490 45 L N 1.500 122.780 121.223 0.095 0.000 2.372 45 L HA 0.303 4.643 4.340 0.001 0.000 0.273 45 L C -1.600 175.180 176.870 -0.150 0.000 0.989 45 L CA -0.720 54.083 54.840 -0.062 0.000 0.841 45 L CB 1.862 43.845 42.059 -0.128 0.000 1.225 45 L HN -0.149 nan 8.230 nan 0.000 0.414 46 L N 4.655 125.719 121.223 -0.266 0.000 2.313 46 L HA 0.564 4.905 4.340 0.001 0.000 0.283 46 L C -1.298 175.335 176.870 -0.396 0.000 1.013 46 L CA 0.160 54.798 54.840 -0.337 0.000 0.816 46 L CB 1.397 43.151 42.059 -0.510 0.000 1.236 46 L HN 0.280 nan 8.230 nan 0.000 0.419 47 F N 5.715 125.577 119.950 -0.147 0.000 2.415 47 F HA 0.506 5.034 4.527 0.001 0.000 0.348 47 F C 0.166 175.902 175.800 -0.106 0.000 1.119 47 F CA -0.321 57.617 58.000 -0.103 0.000 1.069 47 F CB 1.250 40.202 39.000 -0.080 0.000 1.124 47 F HN 0.268 nan 8.300 nan 0.000 0.472 48 I N 6.504 127.126 120.570 0.087 0.000 2.388 48 I HA 0.272 4.443 4.170 0.001 0.000 0.281 48 I C -2.258 173.878 176.117 0.031 0.000 1.046 48 I CA -1.733 59.578 61.300 0.018 0.000 1.187 48 I CB 0.731 38.705 38.000 -0.043 0.000 1.351 48 I HN 0.331 nan 8.210 nan 0.000 0.472 49 P HA 0.673 nan 4.420 nan 0.000 0.336 49 P C -0.274 177.007 177.300 -0.032 0.000 1.288 49 P CA -0.593 62.499 63.100 -0.014 0.000 0.766 49 P CB 1.795 33.479 31.700 -0.026 0.000 1.461 50 G N -2.462 106.315 108.800 -0.038 0.000 2.435 50 G HA2 0.295 4.255 3.960 0.001 0.000 0.603 50 G HA3 0.295 4.255 3.960 0.001 0.000 0.603 50 G C -1.997 172.895 174.900 -0.014 0.000 1.496 50 G CA -0.647 44.437 45.100 -0.027 0.000 0.896 50 G HN 0.362 nan 8.290 nan 0.000 0.657 51 V N 1.824 121.743 119.914 0.009 0.000 2.525 51 V HA 1.003 5.123 4.120 0.001 0.000 0.299 51 V C 0.855 176.953 176.094 0.006 0.000 1.034 51 V CA 0.895 63.219 62.300 0.039 0.000 0.863 51 V CB 0.931 32.805 31.823 0.084 0.000 0.999 51 V HN 2.623 nan 8.190 nan 0.000 0.423 52 G N 3.636 112.447 108.800 0.017 0.000 2.334 52 G HA2 0.119 4.080 3.960 0.001 0.000 0.249 52 G HA3 0.119 4.080 3.960 0.001 0.000 0.249 52 G C -1.412 173.518 174.900 0.049 0.000 1.327 52 G CA -0.851 44.205 45.100 -0.073 0.000 0.979 52 G HN 0.617 nan 8.290 nan 0.000 0.471 53 H N 0.177 119.279 119.070 0.053 0.000 2.548 53 H HA 0.476 5.033 4.556 0.001 0.000 0.331 53 H C 1.068 176.437 175.328 0.068 0.000 1.093 53 H CA -0.542 55.542 56.048 0.060 0.000 1.367 53 H CB 1.112 30.903 29.762 0.049 0.000 1.455 53 H HN 0.444 nan 8.280 nan 0.000 0.519 54 F N 2.648 122.623 119.950 0.042 0.000 2.087 54 F HA -0.234 4.293 4.527 0.001 0.000 0.299 54 F C 2.193 177.992 175.800 -0.001 0.000 1.100 54 F CA 2.233 60.221 58.000 -0.019 0.000 1.226 54 F CB -0.288 38.646 39.000 -0.109 0.000 0.983 54 F HN 0.676 nan 8.300 nan 0.000 0.479 55 G N -0.497 108.450 108.800 0.245 0.000 2.418 55 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 55 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 55 G C 1.550 176.463 174.900 0.021 0.000 1.158 55 G CA 0.764 45.939 45.100 0.126 0.000 0.771 55 G HN 0.299 nan 8.290 nan 0.000 0.545 56 E N 0.767 120.998 120.200 0.052 0.000 2.118 56 E HA -0.083 4.268 4.350 0.001 0.000 0.195 56 E C 2.752 179.330 176.600 -0.037 0.000 0.992 56 E CA 1.088 57.499 56.400 0.019 0.000 0.804 56 E CB -0.766 28.958 29.700 0.040 0.000 0.741 56 E HN 0.332 nan 8.360 nan 0.000 0.458 57 G N 0.496 109.248 108.800 -0.080 0.000 2.421 57 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 57 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 57 G C 1.502 176.305 174.900 -0.161 0.000 1.171 57 G CA 0.804 45.826 45.100 -0.130 0.000 0.775 57 G HN 0.164 nan 8.290 nan 0.000 0.543 58 M N 0.110 119.572 119.600 -0.230 0.000 2.319 58 M HA 0.117 4.598 4.480 0.001 0.000 0.265 58 M C 2.309 178.554 176.300 -0.092 0.000 1.068 58 M CA 0.584 55.768 55.300 -0.192 0.000 1.118 58 M CB -0.792 31.665 32.600 -0.239 0.000 1.395 58 M HN 0.283 nan 8.290 nan 0.000 0.435 59 R N 0.289 120.750 120.500 -0.065 0.000 2.062 59 R HA -0.101 4.240 4.340 0.001 0.000 0.231 59 R C 2.259 178.541 176.300 -0.030 0.000 1.136 59 R CA 1.122 57.203 56.100 -0.031 0.000 0.948 59 R CB 0.069 30.361 30.300 -0.013 0.000 0.845 59 R HN 0.201 nan 8.270 nan 0.000 0.430 60 R N 0.743 121.222 120.500 -0.037 0.000 2.091 60 R HA -0.136 4.205 4.340 0.001 0.000 0.238 60 R C 2.387 178.670 176.300 -0.029 0.000 1.136 60 R CA 1.158 57.239 56.100 -0.031 0.000 0.959 60 R CB -0.858 29.421 30.300 -0.035 0.000 0.856 60 R HN 0.352 nan 8.270 nan 0.000 0.437 61 L N 0.276 121.476 121.223 -0.038 0.000 2.017 61 L HA -0.170 4.171 4.340 0.001 0.000 0.208 61 L C 2.799 179.661 176.870 -0.013 0.000 1.073 61 L CA 1.507 56.331 54.840 -0.026 0.000 0.745 61 L CB -0.383 41.650 42.059 -0.044 0.000 0.894 61 L HN 0.190 nan 8.230 nan 0.000 0.432 62 R N -0.482 120.007 120.500 -0.019 0.000 2.061 62 R HA -0.147 4.194 4.340 0.001 0.000 0.230 62 R C 2.247 178.543 176.300 -0.007 0.000 1.140 62 R CA 0.927 57.022 56.100 -0.009 0.000 0.940 62 R CB -0.397 29.897 30.300 -0.010 0.000 0.839 62 R HN 0.222 nan 8.270 nan 0.000 0.429 63 E N 1.007 121.201 120.200 -0.011 0.000 2.187 63 E HA -0.205 4.146 4.350 0.001 0.000 0.199 63 E C 0.770 177.362 176.600 -0.012 0.000 1.004 63 E CA 1.253 57.647 56.400 -0.010 0.000 0.813 63 E CB -0.097 29.596 29.700 -0.012 0.000 0.736 63 E HN 0.321 nan 8.360 nan 0.000 0.468 64 N N 0.807 119.499 118.700 -0.013 0.000 2.235 64 N HA -0.046 4.695 4.740 0.001 0.000 0.209 64 N C -0.512 174.989 175.510 -0.016 0.000 1.122 64 N CA 0.202 53.242 53.050 -0.018 0.000 0.845 64 N CB 0.361 38.835 38.487 -0.021 0.000 1.004 64 N HN 0.051 nan 8.380 nan 0.000 0.499 65 D N 0.650 121.048 120.400 -0.004 0.000 2.689 65 D HA -0.181 4.460 4.640 0.001 0.000 0.237 65 D C 0.411 176.729 176.300 0.030 0.000 1.148 65 D CA 0.409 54.414 54.000 0.008 0.000 0.656 65 D CB -1.044 39.753 40.800 -0.005 0.000 1.050 65 D HN 0.340 nan 8.370 nan 0.000 0.426 66 L N 0.109 121.364 121.223 0.053 0.000 2.638 66 L HA 0.153 4.494 4.340 0.001 0.000 0.232 66 L C 2.184 179.152 176.870 0.164 0.000 1.099 66 L CA -0.614 54.306 54.840 0.133 0.000 0.883 66 L CB -0.058 42.067 42.059 0.110 0.000 1.136 66 L HN 0.268 nan 8.230 nan 0.000 0.492 67 I N 0.488 121.109 120.570 0.086 0.000 2.069 67 I HA -0.315 3.856 4.170 0.001 0.000 0.237 67 I C 1.935 178.099 176.117 0.079 0.000 1.053 67 I CA 1.726 63.059 61.300 0.055 0.000 1.311 67 I CB -0.841 37.174 38.000 0.025 0.000 1.030 67 I HN 0.295 nan 8.210 nan 0.000 0.398 68 D N 0.396 120.852 120.400 0.094 0.000 2.218 68 D HA -0.196 4.444 4.640 0.001 0.000 0.204 68 D C 1.988 178.385 176.300 0.162 0.000 0.976 68 D CA 0.903 54.961 54.000 0.096 0.000 0.853 68 D CB -0.396 40.452 40.800 0.081 0.000 0.939 68 D HN 0.255 nan 8.370 nan 0.000 0.481 69 F N 1.190 121.176 119.950 0.061 0.000 2.146 69 F HA -0.167 4.360 4.527 0.001 0.000 0.298 69 F C 2.118 178.059 175.800 0.234 0.000 1.096 69 F CA 0.829 58.905 58.000 0.127 0.000 1.275 69 F CB -0.305 38.773 39.000 0.129 0.000 1.008 69 F HN -0.209 nan 8.300 nan 0.000 0.480 70 V N 0.488 120.450 119.914 0.081 0.000 2.453 70 V HA -0.236 3.884 4.120 0.001 0.000 0.247 70 V C 2.558 178.637 176.094 -0.024 0.000 1.048 70 V CA 2.029 64.297 62.300 -0.053 0.000 1.049 70 V CB -0.722 31.070 31.823 -0.053 0.000 0.672 70 V HN 0.254 nan 8.190 nan 0.000 0.457 71 R N 0.282 120.779 120.500 -0.004 0.000 2.091 71 R HA -0.183 4.158 4.340 0.001 0.000 0.238 71 R C 2.381 178.661 176.300 -0.034 0.000 1.136 71 R CA 1.687 57.774 56.100 -0.021 0.000 0.959 71 R CB -0.212 30.083 30.300 -0.008 0.000 0.856 71 R HN 0.405 nan 8.270 nan 0.000 0.437 72 K N -0.867 119.508 120.400 -0.041 0.000 2.097 72 K HA -0.166 4.155 4.320 0.001 0.000 0.206 72 K C 1.996 178.496 176.600 -0.167 0.000 1.049 72 K CA 1.452 57.677 56.287 -0.104 0.000 0.933 72 K CB -0.137 32.289 32.500 -0.124 0.000 0.717 72 K HN 0.461 nan 8.250 nan 0.000 0.442 73 H N -0.347 118.590 119.070 -0.221 0.000 2.389 73 H HA -0.088 4.469 4.556 0.001 0.000 0.299 73 H C 2.206 177.437 175.328 -0.162 0.000 1.081 73 H CA 1.342 57.265 56.048 -0.208 0.000 1.345 73 H CB 0.093 29.706 29.762 -0.249 0.000 1.393 73 H HN -0.017 nan 8.280 nan 0.000 0.520 74 V N 1.559 121.457 119.914 -0.026 0.000 2.261 74 V HA -0.210 3.910 4.120 0.001 0.000 0.246 74 V C 2.374 178.416 176.094 -0.087 0.000 1.047 74 V CA 1.700 63.954 62.300 -0.077 0.000 1.015 74 V CB -0.279 31.492 31.823 -0.086 0.000 0.642 74 V HN 0.360 nan 8.190 nan 0.000 0.446 75 E N 0.219 120.372 120.200 -0.078 0.000 2.058 75 E HA -0.249 4.102 4.350 0.001 0.000 0.194 75 E C 1.749 178.299 176.600 -0.083 0.000 0.997 75 E CA 1.627 57.982 56.400 -0.075 0.000 0.801 75 E CB -0.514 29.147 29.700 -0.065 0.000 0.746 75 E HN 0.647 nan 8.360 nan 0.000 0.450 76 D N 0.338 120.677 120.400 -0.101 0.000 2.338 76 D HA -0.024 4.616 4.640 0.001 0.000 0.239 76 D C -0.609 175.632 176.300 -0.099 0.000 1.095 76 D CA 0.063 53.999 54.000 -0.106 0.000 0.888 76 D CB -0.052 40.661 40.800 -0.145 0.000 0.899 76 D HN 0.082 nan 8.370 nan 0.000 0.525 77 E N 0.393 120.530 120.200 -0.105 0.000 2.252 77 E HA -0.239 4.112 4.350 0.001 0.000 0.218 77 E C -0.519 175.996 176.600 -0.143 0.000 1.253 77 E CA 0.288 56.608 56.400 -0.133 0.000 0.705 77 E CB -0.540 29.086 29.700 -0.123 0.000 1.172 77 E HN 0.291 nan 8.360 nan 0.000 0.369 78 R N 0.351 120.789 120.500 -0.103 0.000 2.668 78 R HA 0.374 4.715 4.340 0.001 0.000 0.279 78 R C -0.337 175.917 176.300 -0.077 0.000 0.976 78 R CA -0.894 55.193 56.100 -0.021 0.000 0.978 78 R CB 0.367 30.730 30.300 0.105 0.000 1.133 78 R HN 0.070 nan 8.270 nan 0.000 0.484 79 Y N 0.388 120.651 120.300 -0.060 0.000 2.496 79 Y HA 0.095 4.645 4.550 0.001 0.000 0.334 79 Y C 0.554 176.340 175.900 -0.190 0.000 1.080 79 Y CA 0.175 58.206 58.100 -0.115 0.000 1.355 79 Y CB 0.744 39.130 38.460 -0.124 0.000 1.193 79 Y HN 0.075 nan 8.280 nan 0.000 0.523 80 V N 5.716 125.583 119.914 -0.079 0.000 2.384 80 V HA 0.447 4.568 4.120 0.001 0.000 0.287 80 V C -0.827 175.167 176.094 -0.166 0.000 1.020 80 V CA -0.827 61.370 62.300 -0.171 0.000 0.850 80 V CB 1.691 33.411 31.823 -0.172 0.000 0.987 80 V HN 0.481 nan 8.190 nan 0.000 0.436 81 V N 5.011 124.788 119.914 -0.228 0.000 2.482 81 V HA 0.889 5.010 4.120 0.001 0.000 0.295 81 V C 0.279 176.352 176.094 -0.035 0.000 1.026 81 V CA 0.028 62.242 62.300 -0.144 0.000 0.856 81 V CB 1.506 33.260 31.823 -0.114 0.000 1.001 81 V HN 0.890 nan 8.190 nan 0.000 0.424 82 G N 4.873 113.644 108.800 -0.048 0.000 2.415 82 G HA2 0.576 4.536 3.960 0.001 0.000 0.269 82 G HA3 0.576 4.536 3.960 0.001 0.000 0.269 82 G C -0.925 173.989 174.900 0.024 0.000 1.209 82 G CA -0.405 44.684 45.100 -0.018 0.000 0.835 82 G HN 1.111 nan 8.290 nan 0.000 0.534 83 V N 1.878 121.798 119.914 0.009 0.000 2.577 83 V HA 0.372 4.493 4.120 0.001 0.000 0.303 83 V C 0.752 176.760 176.094 -0.142 0.000 1.042 83 V CA -0.336 61.927 62.300 -0.063 0.000 0.872 83 V CB 0.362 32.156 31.823 -0.049 0.000 0.998 83 V HN 1.301 nan 8.190 nan 0.000 0.423 84 C N 3.624 122.790 119.300 -0.223 0.000 0.385 84 C HA -0.300 4.161 4.460 0.001 0.000 0.026 84 C C 2.006 176.959 174.990 -0.061 0.000 0.223 84 C CA 0.883 59.773 59.018 -0.214 0.000 0.515 84 C CB -2.043 25.488 27.740 -0.349 0.000 3.212 84 C HN 0.906 nan 8.230 nan 0.000 1.116 85 L N 2.644 123.850 121.223 -0.029 0.000 2.079 85 L HA 0.091 4.432 4.340 0.001 0.000 0.210 85 L C 2.379 179.254 176.870 0.009 0.000 1.081 85 L CA 3.027 57.883 54.840 0.027 0.000 0.752 85 L CB -1.400 40.669 42.059 0.016 0.000 0.896 85 L HN 0.786 nan 8.230 nan 0.000 0.433 86 G N -0.900 107.884 108.800 -0.026 0.000 2.476 86 G HA2 -0.369 3.592 3.960 0.001 0.000 0.218 86 G HA3 -0.369 3.592 3.960 0.001 0.000 0.218 86 G C 1.646 176.535 174.900 -0.018 0.000 1.164 86 G CA 1.065 46.145 45.100 -0.033 0.000 0.768 86 G HN 0.428 nan 8.290 nan 0.000 0.560 87 M N 0.047 119.645 119.600 -0.003 0.000 2.080 87 M HA -0.167 4.314 4.480 0.001 0.000 0.260 87 M C 2.812 179.220 176.300 0.181 0.000 1.068 87 M CA 1.875 57.195 55.300 0.033 0.000 1.109 87 M CB -0.286 32.325 32.600 0.018 0.000 1.342 87 M HN 0.333 nan 8.290 nan 0.000 0.405 88 Q N 0.001 119.942 119.800 0.236 0.000 2.170 88 Q HA -0.147 4.194 4.340 0.001 0.000 0.203 88 Q C 1.953 178.218 176.000 0.442 0.000 0.976 88 Q CA 1.266 57.315 55.803 0.410 0.000 0.858 88 Q CB -0.228 28.727 28.738 0.362 0.000 0.907 88 Q HN 0.567 nan 8.270 nan 0.000 0.433 89 L N 0.499 121.814 121.223 0.154 0.000 2.353 89 L HA -0.150 4.191 4.340 0.001 0.000 0.220 89 L C 1.967 178.820 176.870 -0.028 0.000 1.133 89 L CA 0.525 55.342 54.840 -0.038 0.000 0.798 89 L CB -0.329 41.621 42.059 -0.181 0.000 0.922 89 L HN 0.300 nan 8.230 nan 0.000 0.445 90 L N -1.349 119.818 121.223 -0.093 0.000 2.362 90 L HA -0.086 4.255 4.340 0.001 0.000 0.219 90 L C 0.931 177.522 176.870 -0.466 0.000 1.134 90 L CA 0.620 55.252 54.840 -0.346 0.000 0.807 90 L CB -0.313 41.403 42.059 -0.572 0.000 0.927 90 L HN 0.073 nan 8.230 nan 0.000 0.447 91 F N -0.403 119.592 119.950 0.076 0.000 2.294 91 F HA 0.120 4.647 4.527 0.001 0.000 0.319 91 F C 1.805 177.672 175.800 0.111 0.000 1.107 91 F CA -0.494 57.555 58.000 0.082 0.000 1.094 91 F CB 0.379 39.427 39.000 0.080 0.000 1.508 91 F HN -0.217 nan 8.300 nan 0.000 0.506 92 E N -0.345 120.042 120.200 0.312 0.000 2.060 92 E HA 0.022 4.373 4.350 0.001 0.000 0.189 92 E C -0.216 176.489 176.600 0.175 0.000 0.974 92 E CA 0.809 57.321 56.400 0.187 0.000 0.808 92 E CB 0.269 30.047 29.700 0.130 0.000 0.768 92 E HN 0.420 nan 8.360 nan 0.000 0.453 93 E N -0.482 119.781 120.200 0.104 0.000 2.413 93 E HA 0.382 4.733 4.350 0.001 0.000 0.277 93 E C -1.726 174.678 176.600 -0.327 0.000 0.958 93 E CA -0.512 55.847 56.400 -0.068 0.000 0.779 93 E CB 2.402 32.069 29.700 -0.056 0.000 1.278 93 E HN -0.046 nan 8.360 nan 0.000 0.456 94 S N 0.883 116.174 115.700 -0.682 0.000 2.575 94 S HA 0.166 4.637 4.470 0.001 0.000 0.278 94 S C 0.306 174.583 174.600 -0.539 0.000 1.139 94 S CA -0.483 57.226 58.200 -0.819 0.000 0.954 94 S CB 1.428 63.574 63.200 -1.757 0.000 1.054 94 S HN 0.713 nan 8.310 nan 0.000 0.483 95 E N 2.617 122.624 120.200 -0.321 0.000 2.209 95 E HA -0.214 4.137 4.350 0.001 0.000 0.196 95 E C 1.387 177.848 176.600 -0.232 0.000 0.993 95 E CA 1.536 57.834 56.400 -0.170 0.000 0.819 95 E CB 0.000 29.709 29.700 0.015 0.000 0.745 95 E HN 0.825 nan 8.360 nan 0.000 0.477 96 E N -0.225 119.663 120.200 -0.520 0.000 2.072 96 E HA -0.102 4.248 4.350 0.001 0.000 0.191 96 E C 0.016 176.453 176.600 -0.271 0.000 0.985 96 E CA 0.934 57.021 56.400 -0.522 0.000 0.801 96 E CB 0.034 29.179 29.700 -0.925 0.000 0.750 96 E HN 0.227 nan 8.360 nan 0.000 0.452 97 A N 1.152 123.815 122.820 -0.262 0.000 2.801 97 A HA 0.313 4.634 4.320 0.001 0.000 0.344 97 A C -2.107 175.428 177.584 -0.082 0.000 1.322 97 A CA -1.380 50.617 52.037 -0.066 0.000 0.913 97 A CB 0.541 19.662 19.000 0.201 0.000 1.140 97 A HN 0.034 nan 8.150 nan 0.000 0.487 98 P HA -0.280 nan 4.420 nan 0.000 0.219 98 P C 1.763 179.046 177.300 -0.027 0.000 1.159 98 P CA 2.720 65.788 63.100 -0.053 0.000 0.944 98 P CB 0.273 31.953 31.700 -0.034 0.000 0.792 99 G N -1.439 107.360 108.800 -0.001 0.000 2.426 99 G HA2 -0.033 3.928 3.960 0.001 0.000 0.214 99 G HA3 -0.033 3.928 3.960 0.001 0.000 0.214 99 G C 0.244 175.167 174.900 0.039 0.000 1.156 99 G CA 0.008 45.116 45.100 0.014 0.000 0.802 99 G HN 0.188 nan 8.290 nan 0.000 0.534 100 V N 1.263 121.219 119.914 0.070 0.000 2.644 100 V HA 0.075 4.196 4.120 0.001 0.000 0.305 100 V C 0.545 176.760 176.094 0.202 0.000 1.053 100 V CA 0.303 62.689 62.300 0.142 0.000 1.186 100 V CB 0.841 32.796 31.823 0.219 0.000 0.895 100 V HN 0.311 nan 8.190 nan 0.000 0.490 101 K N 3.358 123.864 120.400 0.176 0.000 2.138 101 K HA 0.621 4.942 4.320 0.001 0.000 0.263 101 K C 0.391 177.118 176.600 0.211 0.000 0.965 101 K CA -0.277 56.115 56.287 0.174 0.000 0.868 101 K CB 1.534 34.089 32.500 0.091 0.000 1.083 101 K HN 0.820 nan 8.250 nan 0.000 0.443 102 G N 2.001 110.962 108.800 0.267 0.000 2.532 102 G HA2 0.200 4.160 3.960 0.001 0.000 0.291 102 G HA3 0.200 4.160 3.960 0.001 0.000 0.291 102 G C 0.707 175.634 174.900 0.046 0.000 1.349 102 G CA -0.706 44.499 45.100 0.176 0.000 1.038 102 G HN 0.668 nan 8.290 nan 0.000 0.518 103 L N -0.287 120.924 121.223 -0.020 0.000 2.353 103 L HA -0.060 4.281 4.340 0.001 0.000 0.220 103 L C 1.699 178.543 176.870 -0.044 0.000 1.133 103 L CA 1.006 55.816 54.840 -0.050 0.000 0.798 103 L CB -0.377 41.627 42.059 -0.091 0.000 0.922 103 L HN 0.562 nan 8.230 nan 0.000 0.445 104 S N -0.609 115.078 115.700 -0.021 0.000 3.533 104 S HA -0.198 4.273 4.470 0.001 0.000 0.347 104 S C 1.172 175.719 174.600 -0.087 0.000 1.101 104 S CA 0.512 58.698 58.200 -0.023 0.000 1.009 104 S CB -1.710 61.497 63.200 0.013 0.000 0.916 104 S HN 0.398 nan 8.310 nan 0.000 0.496 105 L N -0.550 120.575 121.223 -0.163 0.000 2.217 105 L HA 0.149 4.490 4.340 0.001 0.000 0.211 105 L C 0.952 177.674 176.870 -0.247 0.000 1.107 105 L CA 1.055 55.779 54.840 -0.194 0.000 0.783 105 L CB -0.203 41.721 42.059 -0.224 0.000 0.919 105 L HN 0.473 nan 8.230 nan 0.000 0.442 106 I N 0.204 120.579 120.570 -0.324 0.000 2.533 106 I HA 0.166 4.336 4.170 0.001 0.000 0.290 106 I C -0.195 175.881 176.117 -0.067 0.000 1.056 106 I CA -0.710 60.395 61.300 -0.326 0.000 1.057 106 I CB 2.039 39.706 38.000 -0.555 0.000 1.240 106 I HN 0.104 nan 8.210 nan 0.000 0.423 107 E N 4.933 125.159 120.200 0.043 0.000 2.384 107 E HA 0.570 4.921 4.350 0.001 0.000 0.266 107 E C 0.165 176.955 176.600 0.315 0.000 1.012 107 E CA -0.389 56.106 56.400 0.159 0.000 0.901 107 E CB 1.250 31.019 29.700 0.114 0.000 0.967 107 E HN 0.881 nan 8.360 nan 0.000 0.435 108 G N 2.052 111.039 108.800 0.311 0.000 2.356 108 G HA2 0.100 4.061 3.960 0.001 0.000 0.300 108 G HA3 0.100 4.061 3.960 0.001 0.000 0.300 108 G C -1.699 173.251 174.900 0.083 0.000 1.331 108 G CA -0.975 44.242 45.100 0.195 0.000 0.905 108 G HN 0.544 nan 8.290 nan 0.000 0.587 109 N N -0.940 117.667 118.700 -0.155 0.000 2.235 109 N HA 0.526 5.266 4.740 0.001 0.000 0.293 109 N C -1.041 174.321 175.510 -0.246 0.000 1.083 109 N CA -0.539 52.425 53.050 -0.142 0.000 0.801 109 N CB 2.940 41.378 38.487 -0.082 0.000 1.559 109 N HN 0.398 nan 8.380 nan 0.000 0.472 110 V N 1.815 121.616 119.914 -0.188 0.000 2.432 110 V HA 0.411 4.532 4.120 0.001 0.000 0.275 110 V C 0.261 176.315 176.094 -0.068 0.000 1.043 110 V CA -0.434 61.785 62.300 -0.135 0.000 0.925 110 V CB 1.388 33.158 31.823 -0.089 0.000 0.985 110 V HN 0.359 nan 8.190 nan 0.000 0.466 111 V N 4.111 124.046 119.914 0.035 0.000 3.001 111 V HA 0.461 4.582 4.120 0.001 0.000 0.314 111 V C -0.059 176.133 176.094 0.164 0.000 1.099 111 V CA -1.233 61.123 62.300 0.094 0.000 0.989 111 V CB 2.395 34.219 31.823 0.002 0.000 1.040 111 V HN 0.904 nan 8.190 nan 0.000 0.434 112 K N 2.210 122.655 120.400 0.075 0.000 2.326 112 K HA 0.433 4.754 4.320 0.001 0.000 0.275 112 K C -0.538 175.906 176.600 -0.259 0.000 1.018 112 K CA -0.306 55.764 56.287 -0.362 0.000 0.962 112 K CB 0.504 32.749 32.500 -0.425 0.000 0.953 112 K HN 0.525 nan 8.250 nan 0.000 0.475 113 L N 4.906 125.928 121.223 -0.335 0.000 2.485 113 L HA 0.033 4.374 4.340 0.001 0.000 0.275 113 L C 1.434 178.203 176.870 -0.169 0.000 1.207 113 L CA 0.216 54.918 54.840 -0.230 0.000 0.855 113 L CB 0.453 42.356 42.059 -0.261 0.000 1.114 113 L HN 0.733 nan 8.230 nan 0.000 0.485 114 R N 0.686 121.114 120.500 -0.120 0.000 2.307 114 R HA 0.016 4.357 4.340 0.001 0.000 0.199 114 R C 0.709 176.943 176.300 -0.110 0.000 1.000 114 R CA -0.019 56.020 56.100 -0.102 0.000 1.023 114 R CB 0.037 30.289 30.300 -0.080 0.000 0.908 114 R HN 0.568 nan 8.270 nan 0.000 0.473 115 S N 0.394 116.020 115.700 -0.124 0.000 2.580 115 S HA 0.135 4.605 4.470 0.001 0.000 0.274 115 S C 1.122 175.668 174.600 -0.089 0.000 1.329 115 S CA -0.528 57.588 58.200 -0.139 0.000 1.036 115 S CB 1.156 64.231 63.200 -0.209 0.000 0.919 115 S HN 0.192 nan 8.310 nan 0.000 0.515 116 R N 1.854 122.305 120.500 -0.081 0.000 2.093 116 R HA 0.100 4.441 4.340 0.001 0.000 0.224 116 R C 1.079 177.362 176.300 -0.028 0.000 1.101 116 R CA 0.607 56.675 56.100 -0.054 0.000 0.979 116 R CB -0.081 30.190 30.300 -0.048 0.000 0.877 116 R HN 0.523 nan 8.270 nan 0.000 0.441 117 R N 2.054 122.546 120.500 -0.013 0.000 2.853 117 R HA 0.121 4.462 4.340 0.001 0.000 0.238 117 R C -0.993 175.359 176.300 0.086 0.000 1.538 117 R CA 0.140 56.263 56.100 0.039 0.000 1.166 117 R CB -0.391 29.944 30.300 0.057 0.000 1.201 117 R HN 0.047 nan 8.270 nan 0.000 0.606 118 L N 4.414 125.652 121.223 0.025 0.000 2.333 118 L HA 0.621 4.962 4.340 0.001 0.000 0.269 118 L C -1.578 175.286 176.870 -0.009 0.000 1.010 118 L CA -2.293 52.540 54.840 -0.011 0.000 0.818 118 L CB 1.716 43.729 42.059 -0.077 0.000 1.306 118 L HN 0.516 nan 8.230 nan 0.000 0.430 119 P HA 0.072 nan 4.420 nan 0.000 0.274 119 P C -1.043 176.207 177.300 -0.083 0.000 1.246 119 P CA -0.359 62.696 63.100 -0.076 0.000 0.795 119 P CB 0.581 32.256 31.700 -0.042 0.000 1.006 120 H N 1.312 120.147 119.070 -0.391 0.000 2.878 120 H HA 0.183 4.740 4.556 0.001 0.000 0.290 120 H C 0.248 175.379 175.328 -0.328 0.000 1.065 120 H CA -0.378 55.292 56.048 -0.631 0.000 1.477 120 H CB 0.495 29.529 29.762 -1.214 0.000 1.484 120 H HN 0.235 nan 8.280 nan 0.000 0.504 121 M N 3.466 122.990 119.600 -0.126 0.000 2.307 121 M HA 0.231 4.712 4.480 0.001 0.000 0.211 121 M C 1.413 177.523 176.300 -0.316 0.000 1.484 121 M CA 0.272 55.434 55.300 -0.229 0.000 1.869 121 M CB -0.226 32.346 32.600 -0.047 0.000 1.103 121 M HN 0.869 nan 8.290 nan 0.000 0.901 122 G N 0.513 109.283 108.800 -0.050 0.000 2.531 122 G HA2 -0.247 3.713 3.960 0.001 0.000 1.008 122 G HA3 -0.247 3.713 3.960 0.001 0.000 1.008 122 G C -1.278 173.649 174.900 0.044 0.000 1.337 122 G CA -0.044 45.127 45.100 0.119 0.000 0.899 122 G HN 0.552 nan 8.290 nan 0.000 0.516 123 W N 0.131 121.641 121.300 0.350 0.000 2.313 123 W HA 0.637 5.298 4.660 0.001 0.000 0.328 123 W C 0.610 177.422 176.519 0.490 0.000 1.197 123 W CA -0.414 57.201 57.345 0.451 0.000 1.235 123 W CB 0.981 30.684 29.460 0.405 0.000 1.158 123 W HN 0.495 nan 8.180 nan 0.000 0.578 124 N N 0.985 120.159 118.700 0.791 0.000 2.405 124 N HA 0.053 4.794 4.740 0.001 0.000 0.274 124 N C -1.611 173.995 175.510 0.161 0.000 1.170 124 N CA -0.928 52.404 53.050 0.472 0.000 0.848 124 N CB 2.346 40.924 38.487 0.152 0.000 1.629 124 N HN 0.472 nan 8.380 nan 0.000 0.481 125 E N 0.790 120.769 120.200 -0.369 0.000 2.360 125 E HA 0.266 4.617 4.350 0.001 0.000 0.269 125 E C -1.129 175.381 176.600 -0.150 0.000 1.022 125 E CA -0.177 55.894 56.400 -0.549 0.000 0.887 125 E CB 0.709 30.049 29.700 -0.599 0.000 0.990 125 E HN 0.174 nan 8.360 nan 0.000 0.426 126 V N 6.353 126.215 119.914 -0.087 0.000 2.448 126 V HA 0.306 4.426 4.120 0.001 0.000 0.295 126 V C -0.478 175.470 176.094 -0.244 0.000 1.025 126 V CA -0.840 61.334 62.300 -0.210 0.000 0.859 126 V CB 1.556 33.097 31.823 -0.470 0.000 0.988 126 V HN 0.644 nan 8.190 nan 0.000 0.431 127 I N 5.437 125.857 120.570 -0.249 0.000 2.371 127 I HA 0.403 4.574 4.170 0.001 0.000 0.282 127 I C -0.184 175.875 176.117 -0.096 0.000 1.031 127 I CA -0.232 61.008 61.300 -0.101 0.000 1.180 127 I CB 0.686 38.659 38.000 -0.045 0.000 1.336 127 I HN 0.399 nan 8.210 nan 0.000 0.467 128 F N 4.988 125.022 119.950 0.139 0.000 2.382 128 F HA 0.253 4.781 4.527 0.001 0.000 0.331 128 F C 1.749 177.625 175.800 0.128 0.000 1.121 128 F CA -0.216 57.889 58.000 0.174 0.000 1.183 128 F CB 1.115 40.283 39.000 0.281 0.000 1.207 128 F HN 0.350 nan 8.300 nan 0.000 0.555 129 K N 0.352 120.956 120.400 0.341 0.000 2.228 129 K HA -0.081 4.239 4.320 0.001 0.000 0.202 129 K C 0.218 176.920 176.600 0.169 0.000 1.051 129 K CA 1.698 58.105 56.287 0.201 0.000 0.960 129 K CB 0.001 32.593 32.500 0.154 0.000 0.743 129 K HN 0.813 nan 8.250 nan 0.000 0.458 130 D N -4.091 116.419 120.400 0.183 0.000 2.184 130 D HA -0.018 4.623 4.640 0.001 0.000 0.508 130 D C 1.026 177.290 176.300 -0.060 0.000 0.947 130 D CA -0.022 54.018 54.000 0.066 0.000 1.032 130 D CB 0.189 41.015 40.800 0.043 0.000 1.460 130 D HN -0.187 nan 8.370 nan 0.000 0.467 131 T N -1.091 113.341 114.554 -0.205 0.000 2.980 131 T HA 0.333 4.684 4.350 0.001 0.000 0.252 131 T C -0.177 174.049 174.700 -0.789 0.000 0.962 131 T CA -0.067 61.691 62.100 -0.570 0.000 0.932 131 T CB 0.498 68.859 68.868 -0.845 0.000 1.188 131 T HN -0.010 nan 8.240 nan 0.000 0.500 132 F N 2.073 121.822 119.950 -0.335 0.000 2.378 132 F HA 0.479 5.007 4.527 0.002 0.000 0.325 132 F C -2.383 173.251 175.800 -0.277 0.000 1.097 132 F CA -2.936 54.730 58.000 -0.557 0.000 1.079 132 F CB 0.021 38.270 39.000 -1.252 0.000 1.240 132 F HN -0.230 nan 8.300 nan 0.000 0.519 133 P HA 0.037 nan 4.420 nan 0.000 0.266 133 P C -0.944 176.700 177.300 0.575 0.000 1.215 133 P CA -0.063 63.217 63.100 0.300 0.000 0.763 133 P CB 0.216 32.064 31.700 0.248 0.000 0.806 134 N N 2.290 121.265 118.700 0.459 0.000 2.497 134 N HA 0.522 5.263 4.740 0.001 0.000 0.268 134 N C 0.772 176.451 175.510 0.281 0.000 1.171 134 N CA 0.612 53.913 53.050 0.418 0.000 0.948 134 N CB 0.604 39.243 38.487 0.253 0.000 1.069 134 N HN 0.589 nan 8.380 nan 0.000 0.460 135 G N 0.517 109.466 108.800 0.249 0.000 2.325 135 G HA2 0.208 4.169 3.960 0.001 0.000 0.295 135 G HA3 0.208 4.169 3.960 0.001 0.000 0.295 135 G C -1.964 172.951 174.900 0.026 0.000 1.274 135 G CA -0.733 44.429 45.100 0.103 0.000 0.857 135 G HN 0.312 nan 8.290 nan 0.000 0.499 136 Y N 0.235 120.551 120.300 0.027 0.000 2.327 136 Y HA 0.661 5.212 4.550 0.001 0.000 0.336 136 Y C -0.253 175.768 175.900 0.201 0.000 1.035 136 Y CA 0.049 58.274 58.100 0.208 0.000 1.165 136 Y CB 1.174 39.758 38.460 0.207 0.000 1.181 136 Y HN 0.425 nan 8.280 nan 0.000 0.494 137 Y N 1.437 121.955 120.300 0.363 0.000 2.509 137 Y HA 0.312 4.863 4.550 0.001 0.000 0.341 137 Y C -0.864 175.092 175.900 0.093 0.000 1.038 137 Y CA -1.510 56.627 58.100 0.062 0.000 1.089 137 Y CB 1.173 39.125 38.460 -0.848 0.000 1.241 137 Y HN 0.482 nan 8.280 nan 0.000 0.468 138 Y N 2.889 122.995 120.300 -0.322 0.000 2.365 138 Y HA 0.442 4.993 4.550 0.001 0.000 0.340 138 Y C -1.449 174.319 175.900 -0.219 0.000 1.016 138 Y CA -1.029 56.694 58.100 -0.629 0.000 1.196 138 Y CB -0.023 37.717 38.460 -1.199 0.000 1.167 138 Y HN 0.393 nan 8.280 nan 0.000 0.509 139 F N 4.013 123.491 119.950 -0.787 0.000 2.483 139 F HA 0.683 5.210 4.527 0.001 0.000 0.329 139 F C -0.559 174.816 175.800 -0.707 0.000 1.064 139 F CA -1.170 56.500 58.000 -0.549 0.000 0.986 139 F CB 1.724 40.374 39.000 -0.584 0.000 1.218 139 F HN 0.074 nan 8.300 nan 0.000 0.484 140 V N 2.870 122.767 119.914 -0.028 0.000 2.925 140 V HA 0.259 4.380 4.120 0.001 0.000 0.252 140 V C -1.227 174.996 176.094 0.214 0.000 0.913 140 V CA -0.465 61.831 62.300 -0.006 0.000 0.933 140 V CB 0.486 32.306 31.823 -0.005 0.000 1.039 140 V HN 0.964 nan 8.190 nan 0.000 0.507 141 H N 0.563 119.605 119.070 -0.046 0.000 3.017 141 H HA 0.597 5.154 4.556 0.002 0.000 0.346 141 H C -0.568 174.746 175.328 -0.024 0.000 1.286 141 H CA -0.177 55.885 56.048 0.023 0.000 1.120 141 H CB 2.021 31.821 29.762 0.063 0.000 1.860 141 H HN 0.076 nan 8.280 nan 0.000 0.542 142 T N 0.035 114.519 114.554 -0.118 0.000 2.964 142 T HA 0.178 4.529 4.350 0.001 0.000 0.249 142 T C -0.244 174.127 174.700 -0.548 0.000 1.000 142 T CA 0.497 62.401 62.100 -0.326 0.000 0.992 142 T CB 0.131 68.885 68.868 -0.191 0.000 1.087 142 T HN 0.399 nan 8.240 nan 0.000 0.489 143 Y N 1.945 122.216 120.300 -0.048 0.000 2.602 143 Y HA 0.731 5.282 4.550 0.001 0.000 0.330 143 Y C 0.151 176.084 175.900 0.055 0.000 1.114 143 Y CA -1.600 56.484 58.100 -0.026 0.000 1.182 143 Y CB 1.092 39.552 38.460 0.001 0.000 1.305 143 Y HN 0.012 nan 8.280 nan 0.000 0.502 144 R N 0.009 120.592 120.500 0.138 0.000 2.739 144 R HA 0.872 5.213 4.340 0.001 0.000 0.271 144 R C -1.627 174.698 176.300 0.041 0.000 1.010 144 R CA -1.017 55.146 56.100 0.105 0.000 0.897 144 R CB 0.616 30.877 30.300 -0.065 0.000 1.236 144 R HN 0.688 nan 8.270 nan 0.000 0.466 145 A N 1.031 123.853 122.820 0.004 0.000 2.332 145 A HA 0.618 4.939 4.320 0.001 0.000 0.258 145 A C -0.568 176.894 177.584 -0.204 0.000 1.087 145 A CA -0.539 51.325 52.037 -0.288 0.000 0.802 145 A CB 0.682 19.383 19.000 -0.499 0.000 1.042 145 A HN 0.476 nan 8.150 nan 0.000 0.489 146 V N 1.592 121.305 119.914 -0.336 0.000 2.462 146 V HA 0.421 4.542 4.120 0.001 0.000 0.288 146 V C -0.075 175.901 176.094 -0.197 0.000 1.020 146 V CA -0.297 61.904 62.300 -0.165 0.000 0.857 146 V CB 0.387 32.150 31.823 -0.100 0.000 1.013 146 V HN 1.408 nan 8.190 nan 0.000 0.431 147 C N 1.814 121.067 119.300 -0.078 0.000 3.308 147 C HA 0.785 5.246 4.460 0.001 0.000 0.360 147 C C -0.094 174.957 174.990 0.102 0.000 1.695 147 C CA -1.017 58.040 59.018 0.064 0.000 1.366 147 C CB 1.547 29.428 27.740 0.236 0.000 2.121 147 C HN 0.750 nan 8.230 nan 0.000 0.442 148 E N 0.544 120.844 120.200 0.166 0.000 2.366 148 E HA 0.144 4.495 4.350 0.001 0.000 0.266 148 E C 0.608 177.223 176.600 0.024 0.000 1.051 148 E CA -0.012 56.434 56.400 0.075 0.000 0.884 148 E CB 0.956 30.687 29.700 0.051 0.000 1.006 148 E HN 0.697 nan 8.360 nan 0.000 0.417 149 E N 1.848 122.043 120.200 -0.008 0.000 2.147 149 E HA -0.299 4.052 4.350 0.001 0.000 0.199 149 E C 1.570 178.140 176.600 -0.051 0.000 1.005 149 E CA 1.793 58.184 56.400 -0.014 0.000 0.810 149 E CB 0.048 29.738 29.700 -0.016 0.000 0.736 149 E HN 0.589 nan 8.360 nan 0.000 0.460 150 E N -0.562 119.543 120.200 -0.157 0.000 2.463 150 E HA -0.191 4.160 4.350 0.001 0.000 0.201 150 E C 0.966 177.369 176.600 -0.328 0.000 1.045 150 E CA 1.027 57.266 56.400 -0.269 0.000 0.872 150 E CB -0.008 29.463 29.700 -0.382 0.000 0.797 150 E HN 0.388 nan 8.360 nan 0.000 0.538 151 H N 0.024 119.128 119.070 0.056 0.000 2.893 151 H HA 0.254 4.811 4.556 0.001 0.000 0.270 151 H C -0.252 175.119 175.328 0.071 0.000 1.095 151 H CA -0.276 55.810 56.048 0.064 0.000 1.186 151 H CB 0.785 30.599 29.762 0.087 0.000 1.562 151 H HN -0.019 nan 8.280 nan 0.000 0.536 152 V N 3.021 123.019 119.914 0.141 0.000 2.427 152 V HA 0.002 4.123 4.120 0.001 0.000 0.268 152 V C 1.549 177.708 176.094 0.108 0.000 1.046 152 V CA 0.190 62.555 62.300 0.108 0.000 0.970 152 V CB 1.754 33.617 31.823 0.067 0.000 1.001 152 V HN 0.308 nan 8.190 nan 0.000 0.476 153 L N 3.717 125.010 121.223 0.116 0.000 2.200 153 L HA 0.438 4.779 4.340 0.001 0.000 0.200 153 L C 1.017 178.042 176.870 0.258 0.000 1.072 153 L CA 1.203 56.163 54.840 0.199 0.000 0.787 153 L CB 0.538 42.706 42.059 0.181 0.000 0.957 153 L HN 0.780 nan 8.230 nan 0.000 0.459 154 G N -1.048 107.820 108.800 0.112 0.000 2.612 154 G HA2 0.459 4.420 3.960 0.001 0.000 0.298 154 G HA3 0.459 4.420 3.960 0.001 0.000 0.298 154 G C -1.472 173.344 174.900 -0.139 0.000 1.336 154 G CA -0.139 44.895 45.100 -0.109 0.000 0.953 154 G HN -0.055 nan 8.290 nan 0.000 0.482 155 T N -0.894 113.540 114.554 -0.200 0.000 2.893 155 T HA 0.788 5.139 4.350 0.001 0.000 0.293 155 T C -0.618 173.903 174.700 -0.299 0.000 1.027 155 T CA -0.302 61.661 62.100 -0.228 0.000 0.988 155 T CB 1.951 70.738 68.868 -0.136 0.000 1.043 155 T HN 0.568 nan 8.240 nan 0.000 0.461 156 T N 3.007 117.267 114.554 -0.490 0.000 2.896 156 T HA 0.558 4.909 4.350 0.001 0.000 0.297 156 T C -1.405 173.030 174.700 -0.441 0.000 1.108 156 T CA -0.751 61.068 62.100 -0.469 0.000 1.004 156 T CB 1.928 70.445 68.868 -0.585 0.000 1.159 156 T HN 0.741 nan 8.240 nan 0.000 0.499 157 E N 0.911 121.017 120.200 -0.157 0.000 2.210 157 E HA 0.513 4.864 4.350 0.001 0.000 0.266 157 E C -1.959 174.725 176.600 0.140 0.000 0.883 157 E CA -0.756 55.652 56.400 0.013 0.000 0.761 157 E CB 1.207 30.902 29.700 -0.007 0.000 1.156 157 E HN 0.593 nan 8.360 nan 0.000 0.412 158 Y N 4.276 124.609 120.300 0.054 0.000 2.327 158 Y HA 0.238 4.789 4.550 0.001 0.000 0.325 158 Y C -0.837 174.985 175.900 -0.130 0.000 0.999 158 Y CA -1.186 56.832 58.100 -0.136 0.000 1.195 158 Y CB 1.027 39.257 38.460 -0.384 0.000 1.132 158 Y HN 0.739 nan 8.280 nan 0.000 0.455 159 D N 4.801 124.789 120.400 -0.688 0.000 2.697 159 D HA -0.167 4.474 4.640 0.001 0.000 0.238 159 D C 1.136 177.252 176.300 -0.306 0.000 1.152 159 D CA 2.348 55.992 54.000 -0.593 0.000 0.666 159 D CB -1.077 39.164 40.800 -0.932 0.000 1.037 159 D HN 1.401 nan 8.370 nan 0.000 0.423 160 G N 0.109 108.805 108.800 -0.172 0.000 2.179 160 G HA2 -0.350 3.611 3.960 0.001 0.000 0.260 160 G HA3 -0.350 3.611 3.960 0.001 0.000 0.260 160 G C 0.118 174.985 174.900 -0.055 0.000 0.977 160 G CA 0.515 45.558 45.100 -0.096 0.000 0.641 160 G HN 0.696 nan 8.290 nan 0.000 0.533 161 E N 0.369 120.547 120.200 -0.037 0.000 2.145 161 E HA 0.573 4.924 4.350 0.001 0.000 0.270 161 E C 0.071 176.770 176.600 0.165 0.000 0.906 161 E CA -1.028 55.398 56.400 0.045 0.000 0.761 161 E CB 0.567 30.282 29.700 0.025 0.000 1.116 161 E HN 0.305 nan 8.360 nan 0.000 0.408 162 I N 6.707 127.349 120.570 0.119 0.000 2.337 162 I HA 0.252 4.423 4.170 0.001 0.000 0.291 162 I C -0.286 175.932 176.117 0.168 0.000 1.046 162 I CA -0.485 60.868 61.300 0.089 0.000 1.324 162 I CB -0.019 37.988 38.000 0.012 0.000 1.409 162 I HN 0.416 nan 8.210 nan 0.000 0.494 163 F N 6.288 126.258 119.950 0.033 0.000 2.620 163 F HA 0.755 5.283 4.527 0.002 0.000 0.320 163 F C -3.004 172.829 175.800 0.055 0.000 1.069 163 F CA -3.377 54.650 58.000 0.045 0.000 0.953 163 F CB 0.752 39.800 39.000 0.081 0.000 1.322 163 F HN 0.093 nan 8.300 nan 0.000 0.479 164 P HA 0.193 nan 4.420 nan 0.000 0.280 164 P C 0.098 177.454 177.300 0.093 0.000 1.300 164 P CA -0.183 62.936 63.100 0.032 0.000 0.785 164 P CB 1.242 32.997 31.700 0.092 0.000 0.874 165 S N 2.350 118.007 115.700 -0.072 0.000 2.524 165 S HA 0.404 4.875 4.470 0.001 0.000 0.216 165 S C 0.732 175.364 174.600 0.054 0.000 0.987 165 S CA -0.100 58.179 58.200 0.132 0.000 0.909 165 S CB 0.085 63.412 63.200 0.212 0.000 0.781 165 S HN 0.469 nan 8.310 nan 0.000 0.521 166 A N 1.248 124.062 122.820 -0.009 0.000 2.459 166 A HA 0.709 5.030 4.320 0.001 0.000 0.296 166 A C -0.567 176.980 177.584 -0.062 0.000 1.039 166 A CA -0.719 51.258 52.037 -0.100 0.000 0.698 166 A CB 1.537 20.591 19.000 0.090 0.000 1.261 166 A HN 0.811 nan 8.150 nan 0.000 0.405 167 V N -0.503 119.326 119.914 -0.142 0.000 3.046 167 V HA 0.964 5.084 4.120 0.001 0.000 0.316 167 V C -0.280 175.757 176.094 -0.096 0.000 1.104 167 V CA -1.009 61.283 62.300 -0.014 0.000 1.006 167 V CB 1.989 33.889 31.823 0.127 0.000 1.058 167 V HN 1.137 nan 8.190 nan 0.000 0.440 168 R N 1.468 121.974 120.500 0.010 0.000 2.594 168 R HA 0.534 4.874 4.340 0.001 0.000 0.265 168 R C -1.938 174.392 176.300 0.049 0.000 1.070 168 R CA -0.614 55.486 56.100 0.001 0.000 0.909 168 R CB 2.225 32.566 30.300 0.068 0.000 1.243 168 R HN 1.026 nan 8.270 nan 0.000 0.455 169 K N 2.718 123.095 120.400 -0.038 0.000 2.762 169 K HA 0.290 4.611 4.320 0.001 0.000 0.272 169 K C -0.027 176.530 176.600 -0.072 0.000 1.093 169 K CA 0.429 56.682 56.287 -0.058 0.000 1.048 169 K CB 0.770 33.076 32.500 -0.324 0.000 1.304 169 K HN 0.898 nan 8.250 nan 0.000 0.511 170 G N 3.214 112.001 108.800 -0.022 0.000 2.561 170 G HA2 -0.362 3.599 3.960 0.001 0.000 0.289 170 G HA3 -0.362 3.599 3.960 0.001 0.000 0.289 170 G C 0.301 175.125 174.900 -0.128 0.000 1.169 170 G CA 0.246 45.304 45.100 -0.070 0.000 0.980 170 G HN 0.597 nan 8.290 nan 0.000 0.550 171 R N 0.366 120.718 120.500 -0.247 0.000 2.356 171 R HA 0.349 4.689 4.340 0.001 0.000 0.234 171 R C 0.672 176.823 176.300 -0.248 0.000 0.929 171 R CA -0.028 55.799 56.100 -0.454 0.000 1.084 171 R CB 0.050 29.832 30.300 -0.863 0.000 1.105 171 R HN 0.401 nan 8.270 nan 0.000 0.515 172 I N 1.773 122.245 120.570 -0.163 0.000 2.325 172 I HA 0.194 4.365 4.170 0.001 0.000 0.291 172 I C -0.002 176.041 176.117 -0.123 0.000 1.019 172 I CA -0.198 61.012 61.300 -0.150 0.000 1.302 172 I CB 0.638 38.520 38.000 -0.196 0.000 1.401 172 I HN 0.016 nan 8.210 nan 0.000 0.485 173 L N 5.020 126.167 121.223 -0.126 0.000 2.341 173 L HA 0.842 5.182 4.340 0.001 0.000 0.267 173 L C 0.219 176.889 176.870 -0.333 0.000 1.009 173 L CA -0.627 54.076 54.840 -0.229 0.000 0.819 173 L CB 2.429 44.392 42.059 -0.160 0.000 1.323 173 L HN 0.703 nan 8.230 nan 0.000 0.425 174 G N 1.336 109.801 108.800 -0.557 0.000 2.741 174 G HA2 0.678 4.639 3.960 0.001 0.000 0.293 174 G HA3 0.678 4.639 3.960 0.001 0.000 0.293 174 G C -1.703 172.774 174.900 -0.705 0.000 1.457 174 G CA -0.226 44.613 45.100 -0.436 0.000 1.098 174 G HN 0.255 nan 8.290 nan 0.000 0.536 175 F N 0.940 120.697 119.950 -0.321 0.000 2.518 175 F HA 0.382 4.910 4.527 0.001 0.000 0.323 175 F C 1.102 176.486 175.800 -0.694 0.000 1.129 175 F CA -0.851 56.745 58.000 -0.673 0.000 0.920 175 F CB 2.950 41.379 39.000 -0.953 0.000 1.160 175 F HN 0.502 nan 8.300 nan 0.000 0.440 176 Q N 3.157 122.659 119.800 -0.497 0.000 2.137 176 Q HA 0.028 4.369 4.340 0.001 0.000 0.198 176 Q C 0.325 176.042 176.000 -0.473 0.000 0.960 176 Q CA 1.211 56.831 55.803 -0.305 0.000 0.847 176 Q CB -0.098 28.642 28.738 0.004 0.000 0.915 176 Q HN 0.527 nan 8.270 nan 0.000 0.448 177 F N -0.663 118.982 119.950 -0.508 0.000 2.390 177 F HA 0.341 4.869 4.527 0.001 0.000 0.307 177 F C 0.227 175.804 175.800 -0.370 0.000 1.227 177 F CA -0.800 56.759 58.000 -0.734 0.000 1.179 177 F CB 0.040 38.343 39.000 -1.161 0.000 1.280 177 F HN -0.070 nan 8.300 nan 0.000 0.548 178 H N 1.361 120.448 119.070 0.029 0.000 2.761 178 H HA 0.173 4.730 4.556 0.001 0.000 0.284 178 H C -1.885 173.553 175.328 0.182 0.000 1.105 178 H CA -1.287 54.796 56.048 0.059 0.000 1.352 178 H CB 1.190 30.991 29.762 0.064 0.000 1.423 178 H HN 0.345 nan 8.280 nan 0.000 0.464 179 P HA -0.166 nan 4.420 nan 0.000 0.216 179 P C 0.060 177.448 177.300 0.148 0.000 1.153 179 P CA 1.218 64.450 63.100 0.220 0.000 0.848 179 P CB 0.386 32.104 31.700 0.029 0.000 0.787 180 E N -0.278 119.977 120.200 0.090 0.000 2.392 180 E HA 0.126 4.476 4.350 0.001 0.000 0.256 180 E C 0.466 177.121 176.600 0.091 0.000 1.145 180 E CA -0.358 56.081 56.400 0.064 0.000 0.929 180 E CB -0.211 29.509 29.700 0.034 0.000 0.998 180 E HN -0.014 nan 8.360 nan 0.000 0.442 181 K N -0.661 119.761 120.400 0.037 0.000 3.529 181 K HA -0.214 4.106 4.320 0.001 0.000 0.313 181 K C 0.486 177.065 176.600 -0.034 0.000 1.316 181 K CA 1.172 57.433 56.287 -0.043 0.000 0.988 181 K CB -1.520 30.907 32.500 -0.122 0.000 1.252 181 K HN 0.401 nan 8.250 nan 0.000 0.438 182 S N 0.430 116.198 115.700 0.113 0.000 2.574 182 S HA 0.217 4.688 4.470 0.001 0.000 0.242 182 S C 0.193 175.015 174.600 0.370 0.000 0.982 182 S CA 0.722 59.055 58.200 0.221 0.000 0.977 182 S CB 0.368 63.707 63.200 0.231 0.000 0.814 182 S HN 0.464 nan 8.310 nan 0.000 0.464 183 S N 1.234 117.112 115.700 0.296 0.000 3.236 183 S HA -0.324 4.147 4.470 0.001 0.000 0.629 183 S C 1.338 175.983 174.600 0.075 0.000 2.873 183 S CA 1.842 60.144 58.200 0.169 0.000 3.603 183 S CB -1.208 62.080 63.200 0.146 0.000 0.287 183 S HN 0.588 nan 8.310 nan 0.000 1.458 184 K N 0.897 121.309 120.400 0.021 0.000 2.001 184 K HA -0.037 4.284 4.320 0.001 0.000 0.214 184 K C 2.222 178.817 176.600 -0.009 0.000 1.050 184 K CA 2.550 58.834 56.287 -0.005 0.000 0.934 184 K CB -0.803 31.678 32.500 -0.031 0.000 0.718 184 K HN 0.545 nan 8.250 nan 0.000 0.443 185 I N -0.032 120.505 120.570 -0.055 0.000 2.423 185 I HA -0.193 3.977 4.170 0.001 0.000 0.254 185 I C 1.845 177.942 176.117 -0.033 0.000 1.151 185 I CA 1.685 62.922 61.300 -0.105 0.000 1.421 185 I CB -0.429 37.388 38.000 -0.305 0.000 1.079 185 I HN 0.457 nan 8.210 nan 0.000 0.431 186 G N 0.139 108.945 108.800 0.011 0.000 2.403 186 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 186 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 186 G C 1.737 176.699 174.900 0.103 0.000 1.154 186 G CA 0.271 45.455 45.100 0.140 0.000 0.784 186 G HN 0.309 nan 8.290 nan 0.000 0.538 187 R N 0.116 120.653 120.500 0.062 0.000 2.081 187 R HA -0.009 4.331 4.340 0.001 0.000 0.235 187 R C 2.584 178.922 176.300 0.063 0.000 1.131 187 R CA 1.133 57.259 56.100 0.044 0.000 0.960 187 R CB -0.114 30.199 30.300 0.022 0.000 0.856 187 R HN 0.094 nan 8.270 nan 0.000 0.436 188 K N 0.916 121.356 120.400 0.067 0.000 2.097 188 K HA -0.147 4.174 4.320 0.001 0.000 0.206 188 K C 2.096 178.777 176.600 0.135 0.000 1.049 188 K CA 0.945 57.283 56.287 0.086 0.000 0.933 188 K CB -0.432 32.112 32.500 0.072 0.000 0.717 188 K HN 0.182 nan 8.250 nan 0.000 0.442 189 L N 0.889 122.212 121.223 0.166 0.000 2.017 189 L HA -0.130 4.211 4.340 0.001 0.000 0.208 189 L C 2.180 179.097 176.870 0.079 0.000 1.073 189 L CA 1.176 56.114 54.840 0.164 0.000 0.745 189 L CB -0.237 41.930 42.059 0.181 0.000 0.894 189 L HN 0.046 nan 8.230 nan 0.000 0.432 190 L N -0.502 120.753 121.223 0.052 0.000 2.131 190 L HA -0.215 4.126 4.340 0.001 0.000 0.210 190 L C 2.466 179.416 176.870 0.134 0.000 1.092 190 L CA 1.274 56.147 54.840 0.055 0.000 0.759 190 L CB -0.506 41.563 42.059 0.016 0.000 0.903 190 L HN 0.360 nan 8.230 nan 0.000 0.435 191 E N -0.326 119.975 120.200 0.167 0.000 2.072 191 E HA -0.197 4.154 4.350 0.001 0.000 0.191 191 E C 2.161 178.918 176.600 0.262 0.000 0.985 191 E CA 0.760 57.325 56.400 0.276 0.000 0.801 191 E CB 0.105 29.929 29.700 0.207 0.000 0.750 191 E HN 0.191 nan 8.360 nan 0.000 0.452 192 K N 0.569 121.096 120.400 0.212 0.000 2.147 192 K HA -0.096 4.225 4.320 0.001 0.000 0.205 192 K C 2.078 178.798 176.600 0.201 0.000 1.049 192 K CA 0.614 57.013 56.287 0.187 0.000 0.936 192 K CB -0.189 32.430 32.500 0.197 0.000 0.722 192 K HN 0.059 nan 8.250 nan 0.000 0.446 193 V N 1.924 121.975 119.914 0.228 0.000 2.307 193 V HA -0.244 3.877 4.120 0.001 0.000 0.245 193 V C 2.421 178.452 176.094 -0.106 0.000 1.045 193 V CA 1.285 63.654 62.300 0.114 0.000 1.024 193 V CB -0.329 31.564 31.823 0.118 0.000 0.651 193 V HN 0.170 nan 8.190 nan 0.000 0.449 194 I N 0.117 120.632 120.570 -0.091 0.000 2.099 194 I HA -0.284 3.887 4.170 0.001 0.000 0.239 194 I C 2.575 178.424 176.117 -0.447 0.000 1.066 194 I CA 1.993 63.111 61.300 -0.304 0.000 1.324 194 I CB -1.105 36.620 38.000 -0.458 0.000 1.037 194 I HN 0.457 nan 8.210 nan 0.000 0.401 195 E N 0.072 120.047 120.200 -0.375 0.000 2.208 195 E HA -0.271 4.080 4.350 0.001 0.000 0.202 195 E C 2.354 178.833 176.600 -0.202 0.000 1.014 195 E CA 1.838 58.096 56.400 -0.237 0.000 0.819 195 E CB 0.050 29.781 29.700 0.050 0.000 0.735 195 E HN 0.529 nan 8.360 nan 0.000 0.469 196 C N -0.334 118.815 119.300 -0.251 0.000 2.475 196 C HA -0.024 4.437 4.460 0.001 0.000 0.279 196 C C 2.891 177.582 174.990 -0.497 0.000 1.322 196 C CA 0.895 59.718 59.018 -0.325 0.000 1.734 196 C CB -0.784 26.729 27.740 -0.377 0.000 2.005 196 C HN 0.567 nan 8.230 nan 0.000 0.495 197 S N 0.255 115.580 115.700 -0.626 0.000 2.522 197 S HA 0.076 4.546 4.470 0.001 0.000 0.227 197 S C 1.574 176.087 174.600 -0.145 0.000 0.986 197 S CA 0.748 58.712 58.200 -0.392 0.000 0.929 197 S CB -0.536 62.471 63.200 -0.322 0.000 0.769 197 S HN 0.626 nan 8.310 nan 0.000 0.529 198 L N 2.240 123.343 121.223 -0.200 0.000 2.131 198 L HA 0.063 4.404 4.340 0.001 0.000 0.206 198 L C 1.297 178.136 176.870 -0.051 0.000 1.087 198 L CA 0.560 55.316 54.840 -0.140 0.000 0.767 198 L CB -0.610 41.321 42.059 -0.213 0.000 0.917 198 L HN 0.460 nan 8.230 nan 0.000 0.441 199 S N 0.584 116.265 115.700 -0.032 0.000 2.673 199 S HA -0.009 4.462 4.470 0.001 0.000 0.308 199 S C 1.024 175.641 174.600 0.029 0.000 1.246 199 S CA 0.339 58.545 58.200 0.010 0.000 1.077 199 S CB 0.981 64.196 63.200 0.026 0.000 0.814 199 S HN 0.371 nan 8.310 nan 0.000 0.503 200 R N 3.382 123.895 120.500 0.021 0.000 2.290 200 R HA 0.272 4.613 4.340 0.001 0.000 0.197 200 R C 1.173 177.486 176.300 0.021 0.000 0.913 200 R CA 0.396 56.510 56.100 0.022 0.000 1.040 200 R CB -0.480 29.831 30.300 0.018 0.000 0.992 200 R HN 0.802 nan 8.270 nan 0.000 0.500 201 R N 0.000 120.513 120.500 0.021 0.000 2.786 201 R HA 0.000 4.341 4.340 0.001 0.000 0.208 201 R CA 0.000 56.111 56.100 0.018 0.000 0.921 201 R CB 0.000 30.310 30.300 0.017 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535