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 1fxw_1_F DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.601 174.600 0.002 0.000 1.055 6 S CA 0.000 58.203 58.200 0.005 0.000 1.107 6 S CB 0.000 63.204 63.200 0.007 0.000 0.593 7 N N 5.711 124.413 118.700 0.004 0.000 2.431 7 N HA 0.223 4.965 4.740 0.003 0.000 0.265 7 N C -1.116 174.392 175.510 -0.002 0.000 1.184 7 N CA -1.763 51.287 53.050 0.000 0.000 0.943 7 N CB 0.911 39.400 38.487 0.003 0.000 1.080 7 N HN 0.413 nan 8.380 nan 0.000 0.477 8 P HA -0.090 nan 4.420 nan 0.000 0.221 8 P C 0.639 177.921 177.300 -0.031 0.000 1.150 8 P CA 0.787 63.873 63.100 -0.024 0.000 0.800 8 P CB 0.160 31.836 31.700 -0.040 0.000 0.787 9 A N 0.168 122.971 122.820 -0.030 0.000 2.168 9 A HA 0.224 4.545 4.320 0.003 0.000 0.215 9 A C 2.162 179.743 177.584 -0.005 0.000 1.152 9 A CA 1.227 53.244 52.037 -0.034 0.000 0.716 9 A CB -0.954 18.027 19.000 -0.032 0.000 0.794 9 A HN 0.244 nan 8.150 nan 0.000 0.465 10 A N -0.755 122.070 122.820 0.009 0.000 2.308 10 A HA 0.484 4.806 4.320 0.003 0.000 0.217 10 A C 0.527 178.137 177.584 0.043 0.000 1.216 10 A CA -0.144 51.910 52.037 0.027 0.000 0.864 10 A CB -0.115 18.898 19.000 0.022 0.000 0.902 10 A HN 0.373 nan 8.150 nan 0.000 0.499 11 I N 2.690 123.287 120.570 0.045 0.000 2.312 11 I HA 0.241 4.413 4.170 0.003 0.000 0.290 11 I C -2.222 173.969 176.117 0.123 0.000 1.008 11 I CA -2.429 58.915 61.300 0.073 0.000 1.226 11 I CB 1.681 39.718 38.000 0.062 0.000 1.371 11 I HN 0.069 nan 8.210 nan 0.000 0.468 12 P HA -0.034 nan 4.420 nan 0.000 0.265 12 P C -0.826 176.688 177.300 0.356 0.000 1.193 12 P CA 0.564 63.820 63.100 0.259 0.000 0.765 12 P CB 0.708 32.543 31.700 0.226 0.000 0.823 13 H N 1.212 120.434 119.070 0.254 0.000 3.129 13 H HA 0.421 4.979 4.556 0.003 0.000 0.342 13 H C -1.291 173.963 175.328 -0.125 0.000 1.092 13 H CA -0.538 55.559 56.048 0.080 0.000 1.310 13 H CB 1.976 31.732 29.762 -0.010 0.000 1.932 13 H HN 0.493 nan 8.280 nan 0.000 0.507 14 A N 2.896 125.185 122.820 -0.884 0.000 2.371 14 A HA 0.578 4.900 4.320 0.003 0.000 0.257 14 A C 0.218 177.256 177.584 -0.910 0.000 1.089 14 A CA 0.096 51.390 52.037 -1.237 0.000 0.794 14 A CB 0.081 18.072 19.000 -1.682 0.000 1.029 14 A HN 0.737 nan 8.150 nan 0.000 0.488 15 A N 2.946 124.757 122.820 -1.682 0.000 2.539 15 A HA 0.411 4.733 4.320 0.003 0.000 0.306 15 A C 0.256 177.315 177.584 -0.874 0.000 1.392 15 A CA -0.307 50.917 52.037 -1.355 0.000 1.060 15 A CB -0.656 16.993 19.000 -2.251 0.000 1.134 15 A HN 0.843 nan 8.150 nan 0.000 0.542 16 E N 1.633 121.568 120.200 -0.442 0.000 2.452 16 E HA 0.030 4.382 4.350 0.003 0.000 0.261 16 E C -0.414 176.063 176.600 -0.205 0.000 0.987 16 E CA 0.054 56.291 56.400 -0.272 0.000 0.926 16 E CB 0.633 30.247 29.700 -0.143 0.000 0.934 16 E HN 0.647 nan 8.360 nan 0.000 0.452 17 D N 2.929 123.248 120.400 -0.135 0.000 2.339 17 D HA 0.045 4.687 4.640 0.003 0.000 0.256 17 D C 0.363 176.626 176.300 -0.061 0.000 1.214 17 D CA -0.085 53.868 54.000 -0.078 0.000 0.877 17 D CB 0.489 41.268 40.800 -0.035 0.000 1.111 17 D HN 0.494 nan 8.370 nan 0.000 0.478 18 I N -0.041 120.497 120.570 -0.054 0.000 4.082 18 I HA 0.169 4.341 4.170 0.003 0.000 0.337 18 I C 1.242 177.342 176.117 -0.027 0.000 1.352 18 I CA -0.332 60.944 61.300 -0.040 0.000 1.097 18 I CB 0.237 38.212 38.000 -0.041 0.000 1.048 18 I HN 0.220 nan 8.210 nan 0.000 0.393 19 Q N 2.077 121.863 119.800 -0.024 0.000 2.178 19 Q HA 0.292 4.634 4.340 0.003 0.000 0.195 19 Q C 1.725 177.718 176.000 -0.013 0.000 0.960 19 Q CA 1.322 57.116 55.803 -0.015 0.000 0.843 19 Q CB 0.343 29.075 28.738 -0.010 0.000 0.927 19 Q HN 0.712 nan 8.270 nan 0.000 0.487 20 G N 1.083 109.876 108.800 -0.012 0.000 2.421 20 G HA2 -0.175 3.786 3.960 0.003 0.000 0.188 20 G HA3 -0.175 3.786 3.960 0.003 0.000 0.188 20 G C 0.212 175.107 174.900 -0.008 0.000 1.001 20 G CA 0.322 45.416 45.100 -0.011 0.000 0.693 20 G HN 0.409 nan 8.290 nan 0.000 0.479 21 D N 1.042 121.439 120.400 -0.005 0.000 2.340 21 D HA 0.257 4.899 4.640 0.003 0.000 0.220 21 D C 0.848 177.147 176.300 -0.001 0.000 1.039 21 D CA 0.369 54.366 54.000 -0.005 0.000 0.866 21 D CB -0.186 40.611 40.800 -0.006 0.000 0.913 21 D HN 0.230 nan 8.370 nan 0.000 0.523 22 D N 0.581 120.985 120.400 0.006 0.000 2.733 22 D HA -0.253 4.388 4.640 0.003 0.000 0.232 22 D C 0.940 177.257 176.300 0.028 0.000 1.161 22 D CA 0.495 54.507 54.000 0.020 0.000 0.653 22 D CB -0.542 40.264 40.800 0.010 0.000 1.052 22 D HN 0.327 nan 8.370 nan 0.000 0.424 23 R N -1.246 119.273 120.500 0.033 0.000 2.115 23 R HA -0.116 4.225 4.340 0.003 0.000 0.230 23 R C 1.944 178.265 176.300 0.035 0.000 1.111 23 R CA 1.467 57.577 56.100 0.016 0.000 0.976 23 R CB -0.240 30.070 30.300 0.018 0.000 0.870 23 R HN 0.468 nan 8.270 nan 0.000 0.445 24 W N 1.220 122.463 121.300 -0.096 0.000 2.355 24 W HA -0.152 4.510 4.660 0.003 0.000 0.309 24 W C 2.029 178.495 176.519 -0.087 0.000 1.206 24 W CA 1.283 58.563 57.345 -0.107 0.000 1.284 24 W CB -0.028 29.338 29.460 -0.158 0.000 1.145 24 W HN -0.082 nan 8.180 nan 0.000 0.502 25 M N -0.085 119.590 119.600 0.124 0.000 2.229 25 M HA -0.165 4.317 4.480 0.003 0.000 0.264 25 M C 2.059 178.302 176.300 -0.096 0.000 1.063 25 M CA 1.536 56.854 55.300 0.029 0.000 1.114 25 M CB -1.546 31.117 32.600 0.105 0.000 1.387 25 M HN -0.071 nan 8.290 nan 0.000 0.420 26 S N 0.376 116.007 115.700 -0.116 0.000 2.368 26 S HA -0.166 4.306 4.470 0.003 0.000 0.225 26 S C 1.868 176.271 174.600 -0.328 0.000 1.030 26 S CA 1.132 59.230 58.200 -0.171 0.000 0.999 26 S CB -0.155 62.971 63.200 -0.124 0.000 0.844 26 S HN 0.536 nan 8.310 nan 0.000 0.459 27 Q N -0.204 119.339 119.800 -0.428 0.000 2.046 27 Q HA -0.176 4.166 4.340 0.003 0.000 0.200 27 Q C 2.121 177.452 176.000 -1.115 0.000 0.975 27 Q CA 1.670 57.011 55.803 -0.770 0.000 0.836 27 Q CB -0.308 28.049 28.738 -0.636 0.000 0.896 27 Q HN 0.659 nan 8.270 nan 0.000 0.428 28 H N 1.379 119.947 119.070 -0.836 0.000 2.290 28 H HA -0.129 4.429 4.556 0.003 0.000 0.298 28 H C 1.665 176.732 175.328 -0.435 0.000 1.087 28 H CA 2.123 57.808 56.048 -0.605 0.000 1.291 28 H CB -0.110 29.371 29.762 -0.468 0.000 1.369 28 H HN 0.185 nan 8.280 nan 0.000 0.492 29 N N 0.465 118.874 118.700 -0.485 0.000 2.149 29 N HA -0.170 4.572 4.740 0.003 0.000 0.188 29 N C 2.101 177.373 175.510 -0.396 0.000 1.019 29 N CA 1.291 54.095 53.050 -0.410 0.000 0.857 29 N CB -0.444 37.920 38.487 -0.204 0.000 0.997 29 N HN 0.443 nan 8.380 nan 0.000 0.426 30 R N 0.129 120.357 120.500 -0.453 0.000 2.081 30 R HA -0.004 4.337 4.340 0.003 0.000 0.235 30 R C 2.040 178.171 176.300 -0.282 0.000 1.131 30 R CA 0.962 56.850 56.100 -0.353 0.000 0.960 30 R CB -0.252 29.808 30.300 -0.401 0.000 0.856 30 R HN 0.240 nan 8.270 nan 0.000 0.436 31 F N -0.324 119.336 119.950 -0.484 0.000 2.216 31 F HA -0.187 4.342 4.527 0.003 0.000 0.300 31 F C 2.311 177.721 175.800 -0.650 0.000 1.085 31 F CA 0.303 57.782 58.000 -0.869 0.000 1.326 31 F CB -0.037 38.108 39.000 -1.424 0.000 1.027 31 F HN -0.110 nan 8.300 nan 0.000 0.497 32 V N 0.659 120.355 119.914 -0.363 0.000 2.427 32 V HA -0.283 3.838 4.120 0.003 0.000 0.248 32 V C 2.207 178.229 176.094 -0.119 0.000 1.051 32 V CA 1.523 63.672 62.300 -0.250 0.000 1.048 32 V CB -0.460 31.164 31.823 -0.331 0.000 0.666 32 V HN 0.379 nan 8.190 nan 0.000 0.456 33 L N -0.293 120.858 121.223 -0.122 0.000 2.093 33 L HA -0.171 4.171 4.340 0.003 0.000 0.208 33 L C 2.253 179.132 176.870 0.015 0.000 1.085 33 L CA 1.911 56.719 54.840 -0.052 0.000 0.755 33 L CB -0.483 41.536 42.059 -0.066 0.000 0.904 33 L HN 0.305 nan 8.230 nan 0.000 0.435 34 D N -0.371 120.065 120.400 0.059 0.000 2.117 34 D HA -0.178 4.464 4.640 0.003 0.000 0.198 34 D C 2.260 178.663 176.300 0.171 0.000 0.982 34 D CA 1.588 55.685 54.000 0.160 0.000 0.828 34 D CB -0.355 40.636 40.800 0.319 0.000 0.967 34 D HN 0.475 nan 8.370 nan 0.000 0.464 35 C N 0.830 120.235 119.300 0.176 0.000 2.409 35 C HA -0.094 4.368 4.460 0.003 0.000 0.284 35 C C 2.474 177.513 174.990 0.081 0.000 1.354 35 C CA 0.405 59.518 59.018 0.159 0.000 1.787 35 C CB -0.660 27.163 27.740 0.138 0.000 1.900 35 C HN 0.319 nan 8.230 nan 0.000 0.520 36 K N 1.338 121.772 120.400 0.056 0.000 2.067 36 K HA -0.081 4.241 4.320 0.003 0.000 0.203 36 K C 0.920 177.544 176.600 0.041 0.000 1.048 36 K CA 1.817 58.126 56.287 0.036 0.000 0.954 36 K CB -0.053 32.457 32.500 0.016 0.000 0.737 36 K HN 0.573 nan 8.250 nan 0.000 0.444 37 D N 0.120 120.551 120.400 0.052 0.000 2.463 37 D HA 0.103 4.745 4.640 0.003 0.000 0.224 37 D C -0.539 175.805 176.300 0.073 0.000 1.174 37 D CA -0.350 53.683 54.000 0.055 0.000 0.829 37 D CB 0.451 41.280 40.800 0.049 0.000 0.993 37 D HN -0.122 nan 8.370 nan 0.000 0.497 38 K N 0.296 120.741 120.400 0.075 0.000 2.482 38 K HA 0.474 4.795 4.320 0.003 0.000 0.257 38 K C -0.709 175.903 176.600 0.019 0.000 0.969 38 K CA -0.555 55.779 56.287 0.077 0.000 0.842 38 K CB 2.145 34.708 32.500 0.106 0.000 1.359 38 K HN 0.061 nan 8.250 nan 0.000 0.441 39 E N 2.287 122.450 120.200 -0.061 0.000 2.761 39 E HA 0.212 4.564 4.350 0.003 0.000 0.266 39 E C -2.440 173.896 176.600 -0.442 0.000 1.097 39 E CA -1.484 54.828 56.400 -0.145 0.000 0.773 39 E CB 2.011 31.679 29.700 -0.054 0.000 1.453 39 E HN 0.284 nan 8.360 nan 0.000 0.388 40 P HA 0.252 nan 4.420 nan 0.000 0.278 40 P C -0.338 176.818 177.300 -0.240 0.000 1.258 40 P CA -0.269 62.574 63.100 -0.428 0.000 0.811 40 P CB 1.773 33.342 31.700 -0.218 0.000 1.063 41 D N -0.751 119.561 120.400 -0.147 0.000 2.422 41 D HA 0.112 4.754 4.640 0.003 0.000 0.218 41 D C 0.062 176.316 176.300 -0.075 0.000 1.047 41 D CA 0.756 54.712 54.000 -0.073 0.000 0.885 41 D CB 0.622 41.415 40.800 -0.011 0.000 1.035 41 D HN 0.068 nan 8.370 nan 0.000 0.502 42 V N 2.074 121.950 119.914 -0.062 0.000 2.487 42 V HA 0.377 4.499 4.120 0.003 0.000 0.298 42 V C -0.396 175.633 176.094 -0.109 0.000 1.028 42 V CA -0.753 61.486 62.300 -0.102 0.000 0.860 42 V CB 2.942 34.745 31.823 -0.033 0.000 0.991 42 V HN -0.016 nan 8.190 nan 0.000 0.427 43 L N 4.943 126.027 121.223 -0.231 0.000 2.325 43 L HA 0.634 4.976 4.340 0.003 0.000 0.281 43 L C -1.516 175.179 176.870 -0.291 0.000 1.004 43 L CA -0.407 54.284 54.840 -0.248 0.000 0.823 43 L CB 1.542 43.435 42.059 -0.278 0.000 1.236 43 L HN 0.533 nan 8.230 nan 0.000 0.415 44 F N 4.842 124.681 119.950 -0.186 0.000 2.404 44 F HA 0.466 4.994 4.527 0.003 0.000 0.354 44 F C 0.229 175.969 175.800 -0.100 0.000 1.122 44 F CA -0.547 57.406 58.000 -0.079 0.000 1.080 44 F CB 1.791 40.811 39.000 0.033 0.000 1.131 44 F HN 0.170 nan 8.300 nan 0.000 0.471 45 V N 1.234 121.222 119.914 0.124 0.000 2.789 45 V HA 1.088 5.210 4.120 0.003 0.000 0.311 45 V C -0.316 175.902 176.094 0.205 0.000 1.073 45 V CA -0.165 62.220 62.300 0.142 0.000 0.921 45 V CB 1.187 33.083 31.823 0.121 0.000 1.009 45 V HN 1.030 nan 8.190 nan 0.000 0.426 46 G N 3.991 112.918 108.800 0.213 0.000 2.441 46 G HA2 0.348 4.309 3.960 0.003 0.000 0.222 46 G HA3 0.348 4.309 3.960 0.003 0.000 0.222 46 G C -1.241 173.774 174.900 0.192 0.000 1.254 46 G CA 0.225 45.459 45.100 0.222 0.000 0.959 46 G HN 1.233 nan 8.290 nan 0.000 0.474 47 D N -0.801 119.676 120.400 0.130 0.000 2.541 47 D HA 0.493 5.135 4.640 0.003 0.000 0.276 47 D C 2.102 178.442 176.300 0.067 0.000 1.190 47 D CA 1.011 55.071 54.000 0.100 0.000 1.095 47 D CB -0.041 40.785 40.800 0.043 0.000 1.173 47 D HN 0.903 nan 8.370 nan 0.000 0.604 48 S N -1.035 114.707 115.700 0.070 0.000 2.400 48 S HA -0.225 4.247 4.470 0.003 0.000 0.232 48 S C 1.874 176.514 174.600 0.066 0.000 1.025 48 S CA 0.991 59.249 58.200 0.096 0.000 0.993 48 S CB -0.623 62.692 63.200 0.192 0.000 0.808 48 S HN 0.396 nan 8.310 nan 0.000 0.478 49 M N 1.121 120.636 119.600 -0.141 0.000 2.213 49 M HA 0.037 4.518 4.480 0.003 0.000 0.263 49 M C 2.203 178.504 176.300 0.001 0.000 1.062 49 M CA 0.878 55.945 55.300 -0.389 0.000 1.105 49 M CB -1.507 30.161 32.600 -1.553 0.000 1.385 49 M HN 0.301 nan 8.290 nan 0.000 0.417 50 V N -0.324 119.647 119.914 0.095 0.000 2.331 50 V HA -0.193 3.929 4.120 0.003 0.000 0.242 50 V C 2.452 178.591 176.094 0.074 0.000 1.034 50 V CA 1.478 63.930 62.300 0.254 0.000 1.027 50 V CB -0.673 31.319 31.823 0.282 0.000 0.667 50 V HN 0.461 nan 8.190 nan 0.000 0.457 51 Q N -0.001 119.828 119.800 0.048 0.000 2.030 51 Q HA -0.220 4.122 4.340 0.003 0.000 0.204 51 Q C 2.231 178.198 176.000 -0.055 0.000 0.986 51 Q CA 2.060 57.850 55.803 -0.021 0.000 0.843 51 Q CB -0.234 28.531 28.738 0.045 0.000 0.904 51 Q HN 0.575 nan 8.270 nan 0.000 0.420 52 L N 0.350 121.609 121.223 0.061 0.000 2.265 52 L HA -0.188 4.154 4.340 0.003 0.000 0.215 52 L C 2.630 179.556 176.870 0.094 0.000 1.117 52 L CA 0.798 55.720 54.840 0.136 0.000 0.782 52 L CB -0.412 41.847 42.059 0.333 0.000 0.914 52 L HN 0.491 nan 8.230 nan 0.000 0.441 53 M N -0.281 119.265 119.600 -0.089 0.000 2.213 53 M HA -0.274 4.208 4.480 0.003 0.000 0.263 53 M C 2.227 178.433 176.300 -0.157 0.000 1.062 53 M CA 1.713 56.775 55.300 -0.397 0.000 1.105 53 M CB -0.056 32.435 32.600 -0.181 0.000 1.385 53 M HN 0.259 nan 8.290 nan 0.000 0.417 54 Q N -0.437 119.119 119.800 -0.407 0.000 2.369 54 Q HA -0.134 4.207 4.340 0.003 0.000 0.206 54 Q C 1.226 177.037 176.000 -0.315 0.000 0.963 54 Q CA 0.806 56.164 55.803 -0.742 0.000 0.894 54 Q CB 0.257 28.298 28.738 -1.161 0.000 0.965 54 Q HN 0.513 nan 8.270 nan 0.000 0.475 55 Q N -0.506 119.179 119.800 -0.193 0.000 2.365 55 Q HA 0.057 4.399 4.340 0.003 0.000 0.203 55 Q C -0.764 175.040 176.000 -0.327 0.000 0.929 55 Q CA 0.370 56.032 55.803 -0.235 0.000 0.948 55 Q CB 0.395 28.968 28.738 -0.274 0.000 1.043 55 Q HN 0.340 nan 8.270 nan 0.000 0.505 56 Y N -0.279 120.001 120.300 -0.033 0.000 2.468 56 Y HA 0.163 4.715 4.550 0.003 0.000 0.342 56 Y C 1.490 177.435 175.900 0.075 0.000 1.021 56 Y CA -0.834 57.280 58.100 0.023 0.000 1.079 56 Y CB 1.350 39.816 38.460 0.009 0.000 1.226 56 Y HN -0.138 nan 8.280 nan 0.000 0.460 57 E N 1.335 121.668 120.200 0.222 0.000 2.171 57 E HA -0.219 4.132 4.350 0.003 0.000 0.197 57 E C 1.986 178.671 176.600 0.141 0.000 0.997 57 E CA 1.248 57.738 56.400 0.150 0.000 0.810 57 E CB -0.027 29.737 29.700 0.107 0.000 0.738 57 E HN 0.797 nan 8.360 nan 0.000 0.467 58 I N 0.706 121.372 120.570 0.160 0.000 2.315 58 I HA -0.256 3.916 4.170 0.003 0.000 0.251 58 I C 2.092 178.233 176.117 0.040 0.000 1.125 58 I CA 1.322 62.665 61.300 0.071 0.000 1.392 58 I CB -0.343 37.721 38.000 0.108 0.000 1.065 58 I HN 0.285 nan 8.210 nan 0.000 0.424 59 W N 2.194 123.517 121.300 0.039 0.000 2.355 59 W HA -0.310 4.351 4.660 0.002 0.000 0.309 59 W C 2.578 179.116 176.519 0.031 0.000 1.206 59 W CA 2.188 59.599 57.345 0.110 0.000 1.284 59 W CB -0.373 29.134 29.460 0.077 0.000 1.145 59 W HN 0.294 nan 8.180 nan 0.000 0.502 60 R N 1.491 122.065 120.500 0.124 0.000 2.075 60 R HA -0.235 4.107 4.340 0.003 0.000 0.232 60 R C 2.049 178.279 176.300 -0.116 0.000 1.126 60 R CA 2.475 58.587 56.100 0.021 0.000 0.963 60 R CB -1.413 28.941 30.300 0.091 0.000 0.858 60 R HN 0.358 nan 8.270 nan 0.000 0.435 61 E N 0.069 120.188 120.200 -0.135 0.000 2.072 61 E HA -0.142 4.210 4.350 0.003 0.000 0.190 61 E C 1.701 178.101 176.600 -0.334 0.000 0.982 61 E CA 1.020 57.306 56.400 -0.190 0.000 0.803 61 E CB -0.174 29.429 29.700 -0.160 0.000 0.755 61 E HN 0.331 nan 8.360 nan 0.000 0.453 62 L N -1.016 119.880 121.223 -0.545 0.000 2.286 62 L HA 0.196 4.537 4.340 0.003 0.000 0.203 62 L C 1.504 177.881 176.870 -0.822 0.000 1.068 62 L CA 1.079 55.384 54.840 -0.892 0.000 0.811 62 L CB 0.007 41.247 42.059 -1.365 0.000 0.989 62 L HN 0.143 nan 8.230 nan 0.000 0.467 63 F N -2.382 117.300 119.950 -0.446 0.000 2.653 63 F HA 0.188 4.716 4.527 0.002 0.000 0.288 63 F C 2.408 177.843 175.800 -0.608 0.000 1.121 63 F CA 0.220 57.847 58.000 -0.622 0.000 1.384 63 F CB -1.035 37.208 39.000 -1.261 0.000 1.115 63 F HN -0.193 nan 8.300 nan 0.000 0.599 64 S N 1.099 116.504 115.700 -0.490 0.000 2.383 64 S HA -0.130 4.342 4.470 0.003 0.000 0.229 64 S C -0.517 174.046 174.600 -0.062 0.000 1.030 64 S CA 1.556 59.645 58.200 -0.184 0.000 1.002 64 S CB -1.233 61.930 63.200 -0.062 0.000 0.829 64 S HN 0.226 nan 8.310 nan 0.000 0.467 65 P HA 0.036 nan 4.420 nan 0.000 0.222 65 P C 0.637 177.944 177.300 0.012 0.000 1.147 65 P CA 0.674 63.754 63.100 -0.034 0.000 0.790 65 P CB 0.008 31.681 31.700 -0.044 0.000 0.780 66 L N -2.494 118.754 121.223 0.042 0.000 2.612 66 L HA 0.110 4.452 4.340 0.003 0.000 0.230 66 L C 0.401 177.378 176.870 0.177 0.000 1.140 66 L CA 0.460 55.357 54.840 0.095 0.000 0.896 66 L CB -1.969 40.161 42.059 0.118 0.000 1.065 66 L HN 0.211 nan 8.230 nan 0.000 0.447 67 H N -0.843 118.248 119.070 0.035 0.000 2.765 67 H HA -0.157 4.400 4.556 0.003 0.000 0.332 67 H C 0.045 175.420 175.328 0.080 0.000 1.180 67 H CA -0.029 56.051 56.048 0.054 0.000 1.142 67 H CB -0.413 29.371 29.762 0.038 0.000 1.576 67 H HN 0.429 nan 8.280 nan 0.000 0.420 68 A N 2.931 125.895 122.820 0.241 0.000 2.324 68 A HA 0.711 5.033 4.320 0.003 0.000 0.330 68 A C -0.265 177.519 177.584 0.333 0.000 1.165 68 A CA -0.686 51.506 52.037 0.258 0.000 0.813 68 A CB 1.239 20.418 19.000 0.298 0.000 1.197 68 A HN 0.315 nan 8.150 nan 0.000 0.484 69 L N 2.018 123.362 121.223 0.201 0.000 2.334 69 L HA 0.447 4.789 4.340 0.003 0.000 0.276 69 L C -0.294 176.575 176.870 -0.002 0.000 1.014 69 L CA -0.829 54.040 54.840 0.048 0.000 0.815 69 L CB 1.807 43.709 42.059 -0.261 0.000 1.268 69 L HN 0.736 nan 8.230 nan 0.000 0.428 70 N N 2.871 121.541 118.700 -0.050 0.000 2.483 70 N HA 0.322 5.063 4.740 0.003 0.000 0.267 70 N C -0.859 174.549 175.510 -0.170 0.000 0.998 70 N CA -0.292 52.680 53.050 -0.130 0.000 0.918 70 N CB 0.869 39.112 38.487 -0.405 0.000 1.215 70 N HN 0.467 nan 8.380 nan 0.000 0.500 71 F N 1.144 120.787 119.950 -0.513 0.000 2.983 71 F HA 0.312 4.840 4.527 0.003 0.000 0.307 71 F C 1.562 177.072 175.800 -0.484 0.000 1.218 71 F CA -0.973 56.313 58.000 -1.190 0.000 1.323 71 F CB 0.863 39.344 39.000 -0.866 0.000 0.989 71 F HN 0.367 nan 8.300 nan 0.000 0.509 72 G N 1.404 110.183 108.800 -0.035 0.000 2.444 72 G HA2 0.601 4.562 3.960 0.003 0.000 0.268 72 G HA3 0.601 4.562 3.960 0.003 0.000 0.268 72 G C -0.758 174.271 174.900 0.215 0.000 1.203 72 G CA -0.272 44.898 45.100 0.116 0.000 0.835 72 G HN 0.275 nan 8.290 nan 0.000 0.543 73 I N 1.206 121.913 120.570 0.228 0.000 2.512 73 I HA 0.298 4.470 4.170 0.003 0.000 0.287 73 I C 0.786 177.024 176.117 0.203 0.000 1.069 73 I CA -0.933 60.505 61.300 0.230 0.000 1.056 73 I CB 2.147 40.297 38.000 0.251 0.000 1.229 73 I HN 0.622 nan 8.210 nan 0.000 0.429 74 G N 3.136 112.031 108.800 0.157 0.000 2.313 74 G HA2 0.391 4.353 3.960 0.003 0.000 0.250 74 G HA3 0.391 4.353 3.960 0.003 0.000 0.250 74 G C 0.950 175.951 174.900 0.168 0.000 1.281 74 G CA 0.787 45.972 45.100 0.142 0.000 0.917 74 G HN 1.161 nan 8.290 nan 0.000 0.501 75 G N 2.317 111.218 108.800 0.169 0.000 2.213 75 G HA2 -0.255 3.707 3.960 0.003 0.000 0.236 75 G HA3 -0.255 3.707 3.960 0.003 0.000 0.236 75 G C 0.277 175.308 174.900 0.217 0.000 0.991 75 G CA 0.265 45.466 45.100 0.168 0.000 0.629 75 G HN 0.806 nan 8.290 nan 0.000 0.517 76 D N 1.670 122.237 120.400 0.279 0.000 2.423 76 D HA 0.506 5.147 4.640 0.003 0.000 0.238 76 D C 1.249 177.747 176.300 0.329 0.000 1.142 76 D CA 1.297 55.561 54.000 0.440 0.000 0.884 76 D CB 1.067 42.135 40.800 0.447 0.000 1.199 76 D HN 0.552 nan 8.370 nan 0.000 0.438 77 T N -2.826 111.922 114.554 0.322 0.000 2.919 77 T HA 0.381 4.732 4.350 0.003 0.000 0.282 77 T C 1.520 176.233 174.700 0.021 0.000 1.020 77 T CA -0.188 61.912 62.100 -0.001 0.000 0.994 77 T CB 0.986 69.699 68.868 -0.259 0.000 1.180 77 T HN 0.356 nan 8.240 nan 0.000 0.566 78 T N -0.338 114.209 114.554 -0.012 0.000 2.699 78 T HA -0.191 4.160 4.350 0.003 0.000 0.268 78 T C 1.865 176.597 174.700 0.053 0.000 1.036 78 T CA 1.047 63.171 62.100 0.039 0.000 1.147 78 T CB -0.576 68.302 68.868 0.018 0.000 0.862 78 T HN 0.647 nan 8.240 nan 0.000 0.446 79 R N 0.735 121.205 120.500 -0.049 0.000 2.081 79 R HA -0.081 4.261 4.340 0.003 0.000 0.235 79 R C 2.485 178.892 176.300 0.177 0.000 1.131 79 R CA 1.888 57.991 56.100 0.005 0.000 0.960 79 R CB -0.691 29.531 30.300 -0.129 0.000 0.856 79 R HN 0.677 nan 8.270 nan 0.000 0.436 80 H N -0.110 119.077 119.070 0.195 0.000 2.353 80 H HA -0.066 4.492 4.556 0.003 0.000 0.300 80 H C 2.275 177.887 175.328 0.473 0.000 1.090 80 H CA 1.104 57.342 56.048 0.316 0.000 1.327 80 H CB 0.068 29.989 29.762 0.266 0.000 1.383 80 H HN -0.065 nan 8.280 nan 0.000 0.508 81 V N 1.094 121.282 119.914 0.457 0.000 2.343 81 V HA -0.242 3.880 4.120 0.003 0.000 0.247 81 V C 2.444 178.727 176.094 0.315 0.000 1.051 81 V CA 1.498 64.016 62.300 0.363 0.000 1.036 81 V CB -0.525 31.453 31.823 0.258 0.000 0.654 81 V HN 0.340 nan 8.190 nan 0.000 0.451 82 L N -1.608 119.777 121.223 0.269 0.000 1.989 82 L HA -0.261 4.080 4.340 0.003 0.000 0.211 82 L C 2.319 179.330 176.870 0.236 0.000 1.071 82 L CA 2.462 57.428 54.840 0.210 0.000 0.749 82 L CB -0.544 41.618 42.059 0.172 0.000 0.890 82 L HN 0.518 nan 8.230 nan 0.000 0.431 83 W N 1.009 122.410 121.300 0.168 0.000 2.335 83 W HA -0.227 4.434 4.660 0.003 0.000 0.311 83 W C 2.809 179.396 176.519 0.114 0.000 1.213 83 W CA 1.643 59.076 57.345 0.148 0.000 1.274 83 W CB -0.077 29.504 29.460 0.202 0.000 1.148 83 W HN -0.050 nan 8.180 nan 0.000 0.498 84 R N -0.260 120.503 120.500 0.438 0.000 2.081 84 R HA -0.154 4.187 4.340 0.003 0.000 0.235 84 R C 2.211 178.586 176.300 0.125 0.000 1.131 84 R CA 1.764 58.003 56.100 0.232 0.000 0.960 84 R CB -1.000 29.509 30.300 0.349 0.000 0.856 84 R HN 0.320 nan 8.270 nan 0.000 0.436 85 L N 0.652 121.958 121.223 0.137 0.000 2.141 85 L HA -0.159 4.182 4.340 0.003 0.000 0.209 85 L C 2.157 179.034 176.870 0.012 0.000 1.094 85 L CA 1.403 56.303 54.840 0.100 0.000 0.763 85 L CB -0.265 41.859 42.059 0.108 0.000 0.908 85 L HN 0.145 nan 8.230 nan 0.000 0.437 86 K N -0.406 119.951 120.400 -0.072 0.000 2.305 86 K HA 0.029 4.351 4.320 0.003 0.000 0.199 86 K C 0.661 177.123 176.600 -0.230 0.000 1.047 86 K CA 0.330 56.535 56.287 -0.136 0.000 0.976 86 K CB 0.186 32.590 32.500 -0.161 0.000 0.765 86 K HN 0.243 nan 8.250 nan 0.000 0.474 87 N N 0.258 118.748 118.700 -0.349 0.000 2.546 87 N HA 0.076 4.817 4.740 0.003 0.000 0.286 87 N C 0.280 175.748 175.510 -0.070 0.000 1.259 87 N CA 0.424 53.245 53.050 -0.382 0.000 0.939 87 N CB 1.478 39.341 38.487 -1.040 0.000 1.243 87 N HN 0.355 nan 8.380 nan 0.000 0.511 88 G N 0.812 109.597 108.800 -0.025 0.000 2.307 88 G HA2 -0.241 3.720 3.960 0.003 0.000 0.210 88 G HA3 -0.241 3.720 3.960 0.003 0.000 0.210 88 G C 0.739 175.659 174.900 0.034 0.000 1.005 88 G CA -0.345 44.758 45.100 0.004 0.000 0.634 88 G HN 0.399 nan 8.290 nan 0.000 0.496 89 E N -0.043 120.214 120.200 0.095 0.000 2.515 89 E HA 0.215 4.566 4.350 0.003 0.000 0.201 89 E C 1.598 178.341 176.600 0.238 0.000 1.071 89 E CA 0.377 56.868 56.400 0.151 0.000 0.880 89 E CB 0.024 29.844 29.700 0.201 0.000 0.828 89 E HN 0.538 nan 8.360 nan 0.000 0.540 90 L N 0.759 122.061 121.223 0.131 0.000 3.014 90 L HA 0.221 4.563 4.340 0.003 0.000 0.263 90 L C 0.002 176.909 176.870 0.061 0.000 1.207 90 L CA -0.029 54.870 54.840 0.098 0.000 1.017 90 L CB 0.459 42.556 42.059 0.063 0.000 1.360 90 L HN -0.034 nan 8.230 nan 0.000 0.560 91 E N 0.005 120.242 120.200 0.061 0.000 2.222 91 E HA 0.320 4.671 4.350 0.003 0.000 0.267 91 E C -0.042 176.582 176.600 0.041 0.000 0.963 91 E CA -0.725 55.697 56.400 0.036 0.000 0.837 91 E CB 0.959 30.670 29.700 0.018 0.000 1.183 91 E HN 0.074 nan 8.360 nan 0.000 0.403 92 N N -0.182 118.533 118.700 0.026 0.000 2.863 92 N HA -0.194 4.548 4.740 0.003 0.000 0.245 92 N C -0.269 175.255 175.510 0.023 0.000 1.001 92 N CA 1.591 54.656 53.050 0.024 0.000 0.901 92 N CB -1.653 36.851 38.487 0.028 0.000 1.124 92 N HN 0.558 nan 8.380 nan 0.000 0.582 93 I N -4.000 116.583 120.570 0.022 0.000 2.934 93 I HA 0.711 4.883 4.170 0.003 0.000 0.306 93 I C -0.334 175.777 176.117 -0.010 0.000 1.110 93 I CA -1.006 60.297 61.300 0.004 0.000 1.019 93 I CB 2.365 40.371 38.000 0.010 0.000 1.227 93 I HN -0.317 nan 8.210 nan 0.000 0.434 94 K N 4.027 124.410 120.400 -0.029 0.000 2.992 94 K HA 0.467 4.788 4.320 0.003 0.000 0.178 94 K C -2.667 173.904 176.600 -0.049 0.000 1.122 94 K CA -1.707 54.561 56.287 -0.031 0.000 0.926 94 K CB 0.728 33.215 32.500 -0.022 0.000 1.121 94 K HN 0.458 nan 8.250 nan 0.000 0.610 95 P HA 0.086 nan 4.420 nan 0.000 0.271 95 P C -0.206 177.051 177.300 -0.072 0.000 1.216 95 P CA -0.154 62.896 63.100 -0.083 0.000 0.776 95 P CB 1.379 33.013 31.700 -0.110 0.000 0.881 96 K N 0.571 120.929 120.400 -0.070 0.000 2.243 96 K HA 0.147 4.469 4.320 0.003 0.000 0.201 96 K C 0.307 176.860 176.600 -0.079 0.000 1.051 96 K CA 0.653 56.904 56.287 -0.061 0.000 0.970 96 K CB 0.260 32.731 32.500 -0.049 0.000 0.755 96 K HN 0.269 nan 8.250 nan 0.000 0.465 97 V N 1.836 121.686 119.914 -0.106 0.000 2.733 97 V HA 0.364 4.485 4.120 0.003 0.000 0.306 97 V C -0.952 175.022 176.094 -0.200 0.000 1.084 97 V CA -0.778 61.436 62.300 -0.142 0.000 0.905 97 V CB 2.189 33.921 31.823 -0.152 0.000 1.010 97 V HN 0.045 nan 8.190 nan 0.000 0.424 98 I N 4.364 124.815 120.570 -0.199 0.000 2.418 98 I HA 0.490 4.662 4.170 0.003 0.000 0.287 98 I C -0.709 175.249 176.117 -0.265 0.000 1.008 98 I CA -0.883 60.280 61.300 -0.228 0.000 1.104 98 I CB 2.162 40.081 38.000 -0.135 0.000 1.264 98 I HN 0.276 nan 8.210 nan 0.000 0.438 99 V N 7.336 127.007 119.914 -0.405 0.000 2.370 99 V HA 0.360 4.481 4.120 0.003 0.000 0.279 99 V C 0.024 176.049 176.094 -0.114 0.000 1.029 99 V CA -0.601 61.485 62.300 -0.357 0.000 0.870 99 V CB 1.756 33.139 31.823 -0.734 0.000 0.984 99 V HN 0.385 nan 8.190 nan 0.000 0.451 100 V N 4.647 124.548 119.914 -0.022 0.000 2.459 100 V HA 0.502 4.624 4.120 0.003 0.000 0.295 100 V C -0.942 175.282 176.094 0.217 0.000 1.029 100 V CA -0.509 61.850 62.300 0.098 0.000 0.874 100 V CB 1.950 33.813 31.823 0.066 0.000 0.985 100 V HN 0.908 nan 8.190 nan 0.000 0.438 101 W N 6.100 127.448 121.300 0.080 0.000 2.534 101 W HA 0.739 5.400 4.660 0.002 0.000 0.292 101 W C -1.510 175.067 176.519 0.096 0.000 1.027 101 W CA -0.888 56.513 57.345 0.093 0.000 1.304 101 W CB 1.426 30.965 29.460 0.131 0.000 1.187 101 W HN 0.390 nan 8.180 nan 0.000 0.356 102 V N 2.657 122.764 119.914 0.322 0.000 3.178 102 V HA 0.902 5.024 4.120 0.003 0.000 0.302 102 V C 0.329 176.490 176.094 0.112 0.000 1.262 102 V CA -0.376 62.016 62.300 0.152 0.000 1.030 102 V CB 1.329 33.240 31.823 0.146 0.000 1.074 102 V HN 0.640 nan 8.190 nan 0.000 0.438 103 G N 0.803 109.623 108.800 0.033 0.000 2.705 103 G HA2 -0.211 3.751 3.960 0.003 0.000 0.193 103 G HA3 -0.211 3.751 3.960 0.003 0.000 0.193 103 G C 0.895 175.756 174.900 -0.065 0.000 1.015 103 G CA 0.666 45.765 45.100 -0.001 0.000 0.743 103 G HN 0.909 nan 8.290 nan 0.000 0.476 104 T N 0.959 115.466 114.554 -0.077 0.000 3.007 104 T HA 0.030 4.382 4.350 0.003 0.000 0.270 104 T C 1.724 176.278 174.700 -0.243 0.000 1.107 104 T CA 1.679 63.705 62.100 -0.122 0.000 1.118 104 T CB -0.303 68.491 68.868 -0.124 0.000 0.889 104 T HN 0.349 nan 8.240 nan 0.000 0.506 105 N N 1.434 119.975 118.700 -0.264 0.000 2.230 105 N HA 0.112 4.854 4.740 0.003 0.000 0.202 105 N C 0.268 175.412 175.510 -0.609 0.000 1.119 105 N CA -0.032 52.748 53.050 -0.450 0.000 0.851 105 N CB 0.025 38.449 38.487 -0.104 0.000 0.990 105 N HN 0.405 nan 8.380 nan 0.000 0.497 106 N N 1.602 120.056 118.700 -0.410 0.000 3.115 106 N HA -0.015 4.727 4.740 0.003 0.000 0.305 106 N C -0.544 174.824 175.510 -0.237 0.000 1.305 106 N CA 0.135 53.029 53.050 -0.260 0.000 1.154 106 N CB -0.121 38.281 38.487 -0.141 0.000 1.454 106 N HN 0.346 nan 8.380 nan 0.000 0.551 107 H N 0.526 119.580 119.070 -0.025 0.000 2.871 107 H HA 0.000 4.558 4.556 0.003 0.000 0.355 107 H C 0.784 176.093 175.328 -0.032 0.000 1.092 107 H CA 0.323 56.356 56.048 -0.025 0.000 1.420 107 H CB 0.666 30.415 29.762 -0.021 0.000 1.400 107 H HN 0.332 nan 8.280 nan 0.000 0.604 108 E N -0.835 119.420 120.200 0.092 0.000 4.153 108 E HA -0.245 4.106 4.350 0.003 0.000 0.376 108 E C -0.411 176.191 176.600 0.003 0.000 0.598 108 E CA 0.530 56.949 56.400 0.032 0.000 1.343 108 E CB -0.703 29.008 29.700 0.018 0.000 1.793 108 E HN 0.602 nan 8.360 nan 0.000 0.392 109 N N 1.456 120.151 118.700 -0.008 0.000 2.487 109 N HA 0.202 4.944 4.740 0.003 0.000 0.292 109 N C 0.017 175.520 175.510 -0.011 0.000 1.108 109 N CA 0.454 53.492 53.050 -0.020 0.000 0.956 109 N CB 1.345 39.809 38.487 -0.039 0.000 1.176 109 N HN 0.191 nan 8.380 nan 0.000 0.484 110 T N -2.293 112.256 114.554 -0.008 0.000 2.849 110 T HA 0.400 4.752 4.350 0.003 0.000 0.284 110 T C 1.429 176.127 174.700 -0.003 0.000 1.004 110 T CA -0.414 61.684 62.100 -0.003 0.000 1.021 110 T CB 0.940 69.807 68.868 -0.002 0.000 1.013 110 T HN 0.438 nan 8.240 nan 0.000 0.527 111 A N 1.034 123.855 122.820 0.002 0.000 1.917 111 A HA -0.118 4.204 4.320 0.003 0.000 0.219 111 A C 2.183 179.770 177.584 0.005 0.000 1.182 111 A CA 1.992 54.032 52.037 0.005 0.000 0.633 111 A CB -1.164 17.842 19.000 0.009 0.000 0.819 111 A HN 0.935 nan 8.150 nan 0.000 0.448 112 E N 0.136 120.339 120.200 0.004 0.000 2.077 112 E HA -0.166 4.185 4.350 0.003 0.000 0.193 112 E C 1.948 178.550 176.600 0.003 0.000 0.989 112 E CA 1.584 57.987 56.400 0.005 0.000 0.800 112 E CB -0.267 29.435 29.700 0.004 0.000 0.746 112 E HN 0.785 nan 8.360 nan 0.000 0.452 113 E N 0.019 120.219 120.200 -0.001 0.000 2.051 113 E HA -0.143 4.209 4.350 0.003 0.000 0.192 113 E C 2.127 178.725 176.600 -0.004 0.000 0.991 113 E CA 1.294 57.691 56.400 -0.005 0.000 0.799 113 E CB -0.056 29.637 29.700 -0.012 0.000 0.748 113 E HN 0.076 nan 8.360 nan 0.000 0.449 114 V N 1.583 121.493 119.914 -0.006 0.000 2.343 114 V HA -0.290 3.831 4.120 0.003 0.000 0.247 114 V C 2.362 178.463 176.094 0.011 0.000 1.051 114 V CA 1.862 64.159 62.300 -0.004 0.000 1.036 114 V CB -0.810 31.008 31.823 -0.009 0.000 0.654 114 V HN 0.319 nan 8.190 nan 0.000 0.451 115 A N 0.705 123.533 122.820 0.014 0.000 1.877 115 A HA -0.106 4.216 4.320 0.003 0.000 0.216 115 A C 2.451 180.046 177.584 0.019 0.000 1.186 115 A CA 1.994 54.043 52.037 0.020 0.000 0.620 115 A CB -1.315 17.695 19.000 0.017 0.000 0.822 115 A HN 0.531 nan 8.150 nan 0.000 0.443 116 G N -0.744 108.064 108.800 0.014 0.000 2.442 116 G HA2 0.012 3.974 3.960 0.003 0.000 0.219 116 G HA3 0.012 3.974 3.960 0.003 0.000 0.219 116 G C 1.467 176.378 174.900 0.018 0.000 1.141 116 G CA 1.284 46.392 45.100 0.014 0.000 0.763 116 G HN 0.728 nan 8.290 nan 0.000 0.554 117 G N 0.817 109.627 108.800 0.018 0.000 2.403 117 G HA2 -0.084 3.878 3.960 0.003 0.000 0.216 117 G HA3 -0.084 3.878 3.960 0.003 0.000 0.216 117 G C 1.731 176.653 174.900 0.038 0.000 1.154 117 G CA 0.600 45.715 45.100 0.025 0.000 0.784 117 G HN 0.446 nan 8.290 nan 0.000 0.538 118 I N 0.337 120.930 120.570 0.039 0.000 2.315 118 I HA -0.090 4.082 4.170 0.003 0.000 0.248 118 I C 2.664 178.806 176.117 0.041 0.000 1.117 118 I CA 0.967 62.297 61.300 0.050 0.000 1.404 118 I CB -0.161 37.872 38.000 0.055 0.000 1.071 118 I HN 0.208 nan 8.210 nan 0.000 0.419 119 E N 1.041 121.259 120.200 0.031 0.000 2.072 119 E HA -0.187 4.165 4.350 0.003 0.000 0.191 119 E C 2.360 178.975 176.600 0.026 0.000 0.985 119 E CA 1.294 57.708 56.400 0.024 0.000 0.801 119 E CB -0.169 29.542 29.700 0.018 0.000 0.750 119 E HN 0.490 nan 8.360 nan 0.000 0.452 120 A N 0.958 123.796 122.820 0.030 0.000 1.908 120 A HA -0.197 4.125 4.320 0.003 0.000 0.218 120 A C 2.161 179.769 177.584 0.039 0.000 1.181 120 A CA 1.160 53.217 52.037 0.033 0.000 0.627 120 A CB -0.611 18.411 19.000 0.037 0.000 0.818 120 A HN 0.161 nan 8.150 nan 0.000 0.445 121 I N -0.621 119.978 120.570 0.048 0.000 2.142 121 I HA -0.231 3.940 4.170 0.003 0.000 0.240 121 I C 2.386 178.527 176.117 0.040 0.000 1.078 121 I CA 1.303 62.637 61.300 0.057 0.000 1.343 121 I CB -0.476 37.568 38.000 0.073 0.000 1.046 121 I HN 0.156 nan 8.210 nan 0.000 0.405 122 V N 0.548 120.481 119.914 0.031 0.000 2.282 122 V HA -0.347 3.775 4.120 0.003 0.000 0.249 122 V C 2.468 178.570 176.094 0.013 0.000 1.057 122 V CA 1.992 64.302 62.300 0.017 0.000 1.032 122 V CB -0.770 31.060 31.823 0.011 0.000 0.645 122 V HN 0.490 nan 8.190 nan 0.000 0.447 123 Q N -0.899 118.910 119.800 0.016 0.000 2.096 123 Q HA -0.241 4.101 4.340 0.003 0.000 0.204 123 Q C 2.272 178.280 176.000 0.013 0.000 0.982 123 Q CA 1.919 57.729 55.803 0.012 0.000 0.850 123 Q CB -0.361 28.386 28.738 0.014 0.000 0.901 123 Q HN 0.557 nan 8.270 nan 0.000 0.422 124 L N 0.601 121.836 121.223 0.019 0.000 2.083 124 L HA -0.141 4.201 4.340 0.003 0.000 0.209 124 L C 1.890 178.769 176.870 0.016 0.000 1.083 124 L CA 1.515 56.366 54.840 0.019 0.000 0.752 124 L CB -0.255 41.821 42.059 0.029 0.000 0.899 124 L HN 0.197 nan 8.230 nan 0.000 0.433 125 I N 0.586 121.166 120.570 0.017 0.000 2.142 125 I HA -0.328 3.844 4.170 0.003 0.000 0.240 125 I C 1.918 178.034 176.117 -0.001 0.000 1.078 125 I CA 1.909 63.215 61.300 0.009 0.000 1.343 125 I CB -0.619 37.383 38.000 0.005 0.000 1.046 125 I HN 0.540 nan 8.210 nan 0.000 0.405 126 N N -0.476 118.222 118.700 -0.003 0.000 2.521 126 N HA -0.072 4.670 4.740 0.003 0.000 0.188 126 N C 1.221 176.729 175.510 -0.004 0.000 1.146 126 N CA 0.693 53.739 53.050 -0.007 0.000 0.893 126 N CB -0.063 38.419 38.487 -0.009 0.000 0.975 126 N HN 0.265 nan 8.380 nan 0.000 0.451 127 T N 0.594 115.147 114.554 -0.001 0.000 2.983 127 T HA 0.092 4.443 4.350 0.003 0.000 0.250 127 T C 1.811 176.510 174.700 -0.001 0.000 1.037 127 T CA 0.459 62.559 62.100 -0.000 0.000 1.142 127 T CB 0.094 68.964 68.868 0.002 0.000 0.876 127 T HN 0.115 nan 8.240 nan 0.000 0.455 128 R N 0.845 121.345 120.500 0.001 0.000 2.127 128 R HA 0.196 4.538 4.340 0.003 0.000 0.217 128 R C 0.645 176.944 176.300 -0.002 0.000 1.074 128 R CA 0.842 56.942 56.100 0.001 0.000 0.991 128 R CB 0.356 30.660 30.300 0.006 0.000 0.895 128 R HN 0.165 nan 8.270 nan 0.000 0.450 129 Q N -0.038 119.759 119.800 -0.005 0.000 2.943 129 Q HA 0.205 4.547 4.340 0.003 0.000 0.327 129 Q C -2.173 173.818 176.000 -0.015 0.000 0.937 129 Q CA -1.499 54.297 55.803 -0.012 0.000 0.914 129 Q CB 1.606 30.334 28.738 -0.017 0.000 1.339 129 Q HN 0.202 nan 8.270 nan 0.000 0.417 130 P HA -0.189 nan 4.420 nan 0.000 0.225 130 P C 1.012 178.302 177.300 -0.017 0.000 1.148 130 P CA 1.224 64.316 63.100 -0.013 0.000 0.779 130 P CB 0.455 32.149 31.700 -0.010 0.000 0.780 131 Q N 0.012 119.800 119.800 -0.019 0.000 2.408 131 Q HA 0.163 4.505 4.340 0.003 0.000 0.205 131 Q C 0.625 176.607 176.000 -0.030 0.000 0.919 131 Q CA 0.195 55.985 55.803 -0.022 0.000 0.932 131 Q CB -0.648 28.078 28.738 -0.020 0.000 1.058 131 Q HN 0.072 nan 8.270 nan 0.000 0.517 132 A N 1.629 124.428 122.820 -0.035 0.000 2.331 132 A HA 0.456 4.778 4.320 0.003 0.000 0.283 132 A C -0.486 177.068 177.584 -0.050 0.000 1.142 132 A CA -0.535 51.473 52.037 -0.047 0.000 0.812 132 A CB 0.471 19.439 19.000 -0.054 0.000 1.074 132 A HN 0.202 nan 8.150 nan 0.000 0.497 133 K N 2.143 122.507 120.400 -0.060 0.000 2.201 133 K HA 0.479 4.801 4.320 0.003 0.000 0.278 133 K C -0.944 175.610 176.600 -0.078 0.000 1.027 133 K CA 0.104 56.355 56.287 -0.061 0.000 0.909 133 K CB 1.177 33.641 32.500 -0.061 0.000 1.062 133 K HN 0.619 nan 8.250 nan 0.000 0.465 134 I N 4.102 124.632 120.570 -0.068 0.000 2.392 134 I HA 0.356 4.528 4.170 0.003 0.000 0.295 134 I C -0.044 176.024 176.117 -0.082 0.000 0.985 134 I CA -0.807 60.447 61.300 -0.077 0.000 1.221 134 I CB 1.116 39.085 38.000 -0.051 0.000 1.366 134 I HN 0.372 nan 8.210 nan 0.000 0.467 135 I N 6.193 126.698 120.570 -0.108 0.000 2.410 135 I HA 0.322 4.494 4.170 0.003 0.000 0.286 135 I C -0.656 175.400 176.117 -0.102 0.000 1.009 135 I CA -0.781 60.453 61.300 -0.110 0.000 1.111 135 I CB 1.813 39.726 38.000 -0.145 0.000 1.262 135 I HN 0.188 nan 8.210 nan 0.000 0.443 136 V N 7.257 127.126 119.914 -0.076 0.000 2.383 136 V HA 0.357 4.479 4.120 0.003 0.000 0.275 136 V C 0.273 176.302 176.094 -0.110 0.000 1.036 136 V CA -0.495 61.772 62.300 -0.055 0.000 0.889 136 V CB 1.587 33.401 31.823 -0.015 0.000 0.985 136 V HN 0.499 nan 8.190 nan 0.000 0.459 137 L N 4.185 125.291 121.223 -0.195 0.000 2.326 137 L HA 0.526 4.867 4.340 0.003 0.000 0.278 137 L C 1.182 177.923 176.870 -0.216 0.000 1.092 137 L CA -0.039 54.549 54.840 -0.421 0.000 0.810 137 L CB 0.869 42.236 42.059 -1.153 0.000 1.153 137 L HN 0.769 nan 8.230 nan 0.000 0.439 138 G N 3.290 112.011 108.800 -0.131 0.000 2.491 138 G HA2 0.330 4.292 3.960 0.003 0.000 0.242 138 G HA3 0.330 4.292 3.960 0.003 0.000 0.242 138 G C -0.140 174.888 174.900 0.214 0.000 1.266 138 G CA -0.688 44.435 45.100 0.039 0.000 0.844 138 G HN 0.435 nan 8.290 nan 0.000 0.571 139 L N 1.267 122.634 121.223 0.240 0.000 2.410 139 L HA 0.174 4.515 4.340 0.003 0.000 0.273 139 L C 0.578 177.592 176.870 0.239 0.000 1.152 139 L CA -0.211 54.804 54.840 0.291 0.000 0.855 139 L CB 0.514 42.666 42.059 0.156 0.000 1.129 139 L HN 0.253 nan 8.230 nan 0.000 0.463 140 L N 4.355 125.732 121.223 0.256 0.000 2.399 140 L HA 0.379 4.721 4.340 0.003 0.000 0.266 140 L C -1.990 174.919 176.870 0.066 0.000 1.114 140 L CA -1.911 53.035 54.840 0.176 0.000 0.804 140 L CB 0.708 42.854 42.059 0.146 0.000 1.146 140 L HN 0.359 nan 8.230 nan 0.000 0.451 141 P HA 0.195 nan 4.420 nan 0.000 0.270 141 P C -1.314 175.967 177.300 -0.032 0.000 1.223 141 P CA -0.267 62.858 63.100 0.041 0.000 0.785 141 P CB 0.558 32.315 31.700 0.094 0.000 0.923 142 R N -0.084 120.402 120.500 -0.023 0.000 2.764 142 R HA 0.784 5.125 4.340 0.003 0.000 0.270 142 R C -0.883 175.407 176.300 -0.016 0.000 1.014 142 R CA -1.016 55.057 56.100 -0.044 0.000 0.904 142 R CB 0.973 31.232 30.300 -0.068 0.000 1.236 142 R HN 0.693 nan 8.270 nan 0.000 0.466 143 G N 0.774 109.577 108.800 0.004 0.000 2.895 143 G HA2 -0.206 3.755 3.960 0.003 0.000 0.686 143 G HA3 -0.206 3.755 3.960 0.003 0.000 0.686 143 G C 0.147 174.956 174.900 -0.152 0.000 1.108 143 G CA 0.089 45.153 45.100 -0.060 0.000 0.761 143 G HN 0.907 nan 8.290 nan 0.000 0.611 144 E N 0.497 120.391 120.200 -0.511 0.000 2.077 144 E HA -0.065 4.287 4.350 0.003 0.000 0.193 144 E C 1.195 177.616 176.600 -0.298 0.000 0.989 144 E CA 1.394 57.365 56.400 -0.716 0.000 0.800 144 E CB 0.041 28.944 29.700 -1.329 0.000 0.746 144 E HN 0.560 nan 8.360 nan 0.000 0.452 145 K N -0.080 120.179 120.400 -0.236 0.000 2.313 145 K HA 0.376 4.697 4.320 0.003 0.000 0.235 145 K C -2.650 173.904 176.600 -0.077 0.000 1.035 145 K CA -2.250 53.961 56.287 -0.128 0.000 0.868 145 K CB 1.556 33.980 32.500 -0.126 0.000 1.232 145 K HN -0.166 nan 8.250 nan 0.000 0.459 146 P HA -0.013 nan 4.420 nan 0.000 0.265 146 P C -1.268 176.013 177.300 -0.031 0.000 1.193 146 P CA 0.147 63.232 63.100 -0.024 0.000 0.765 146 P CB 0.355 32.048 31.700 -0.012 0.000 0.823 147 N N 2.244 120.931 118.700 -0.022 0.000 2.927 147 N HA 0.234 4.976 4.740 0.003 0.000 0.248 147 N C -2.813 172.692 175.510 -0.009 0.000 1.443 147 N CA -1.843 51.194 53.050 -0.022 0.000 0.870 147 N CB 0.766 39.232 38.487 -0.034 0.000 1.444 147 N HN -0.068 nan 8.380 nan 0.000 0.519 148 P HA -0.040 nan 4.420 nan 0.000 0.217 148 P C 1.509 178.816 177.300 0.011 0.000 1.148 148 P CA 1.144 64.245 63.100 0.003 0.000 0.828 148 P CB 0.275 31.976 31.700 0.002 0.000 0.783 149 L N -1.444 119.787 121.223 0.013 0.000 2.141 149 L HA -0.112 4.230 4.340 0.003 0.000 0.209 149 L C 2.586 179.467 176.870 0.019 0.000 1.094 149 L CA 1.251 56.105 54.840 0.023 0.000 0.763 149 L CB -0.551 41.528 42.059 0.033 0.000 0.908 149 L HN -0.048 nan 8.230 nan 0.000 0.437 150 R N -0.252 120.257 120.500 0.015 0.000 2.073 150 R HA -0.182 4.159 4.340 0.003 0.000 0.234 150 R C 2.357 178.672 176.300 0.025 0.000 1.134 150 R CA 1.315 57.428 56.100 0.022 0.000 0.952 150 R CB -0.199 30.114 30.300 0.022 0.000 0.850 150 R HN 0.269 nan 8.270 nan 0.000 0.433 151 Q N 0.668 120.479 119.800 0.019 0.000 2.050 151 Q HA -0.158 4.184 4.340 0.003 0.000 0.202 151 Q C 1.948 177.960 176.000 0.020 0.000 0.980 151 Q CA 1.659 57.474 55.803 0.018 0.000 0.840 151 Q CB -0.133 28.613 28.738 0.013 0.000 0.898 151 Q HN 0.168 nan 8.270 nan 0.000 0.424 152 K N 0.066 120.477 120.400 0.018 0.000 2.020 152 K HA -0.212 4.110 4.320 0.003 0.000 0.212 152 K C 1.530 178.142 176.600 0.021 0.000 1.050 152 K CA 1.694 57.992 56.287 0.018 0.000 0.929 152 K CB -0.090 32.421 32.500 0.018 0.000 0.714 152 K HN 0.136 nan 8.250 nan 0.000 0.443 153 N N 0.468 119.184 118.700 0.026 0.000 2.223 153 N HA -0.112 4.630 4.740 0.003 0.000 0.185 153 N C 1.521 177.058 175.510 0.045 0.000 1.016 153 N CA 1.307 54.379 53.050 0.037 0.000 0.863 153 N CB -0.343 38.168 38.487 0.041 0.000 0.983 153 N HN 0.354 nan 8.380 nan 0.000 0.429 154 A N 1.256 124.100 122.820 0.040 0.000 1.898 154 A HA -0.088 4.233 4.320 0.003 0.000 0.216 154 A C 2.017 179.620 177.584 0.032 0.000 1.181 154 A CA 1.121 53.182 52.037 0.040 0.000 0.620 154 A CB -0.148 18.873 19.000 0.035 0.000 0.819 154 A HN 0.052 nan 8.150 nan 0.000 0.442 155 K N 0.035 120.451 120.400 0.026 0.000 2.097 155 K HA -0.058 4.263 4.320 0.003 0.000 0.206 155 K C 1.949 178.562 176.600 0.022 0.000 1.049 155 K CA 1.301 57.600 56.287 0.020 0.000 0.933 155 K CB -1.119 31.390 32.500 0.016 0.000 0.717 155 K HN 0.362 nan 8.250 nan 0.000 0.442 156 V N 2.749 122.679 119.914 0.026 0.000 2.295 156 V HA -0.254 3.868 4.120 0.003 0.000 0.246 156 V C 1.965 178.079 176.094 0.033 0.000 1.049 156 V CA 1.789 64.107 62.300 0.029 0.000 1.024 156 V CB -0.572 31.273 31.823 0.036 0.000 0.648 156 V HN 0.304 nan 8.190 nan 0.000 0.447 157 N N 0.157 118.881 118.700 0.039 0.000 2.120 157 N HA -0.197 4.545 4.740 0.003 0.000 0.188 157 N C 1.946 177.470 175.510 0.024 0.000 1.024 157 N CA 1.393 54.465 53.050 0.037 0.000 0.852 157 N CB -0.382 38.131 38.487 0.044 0.000 1.003 157 N HN 0.516 nan 8.380 nan 0.000 0.424 158 Q N 0.723 120.536 119.800 0.022 0.000 2.084 158 Q HA 0.061 4.403 4.340 0.003 0.000 0.202 158 Q C 2.252 178.260 176.000 0.013 0.000 0.978 158 Q CA 0.825 56.637 55.803 0.015 0.000 0.844 158 Q CB -0.271 28.475 28.738 0.014 0.000 0.898 158 Q HN 0.347 nan 8.270 nan 0.000 0.426 159 L N -0.422 120.810 121.223 0.014 0.000 2.083 159 L HA -0.178 4.164 4.340 0.003 0.000 0.209 159 L C 2.060 178.937 176.870 0.012 0.000 1.083 159 L CA 0.846 55.693 54.840 0.012 0.000 0.752 159 L CB -0.321 41.746 42.059 0.013 0.000 0.899 159 L HN 0.269 nan 8.230 nan 0.000 0.433 160 L N -0.547 120.684 121.223 0.015 0.000 2.109 160 L HA -0.191 4.151 4.340 0.003 0.000 0.207 160 L C 2.591 179.465 176.870 0.007 0.000 1.086 160 L CA 1.071 55.919 54.840 0.013 0.000 0.760 160 L CB -0.343 41.727 42.059 0.019 0.000 0.910 160 L HN 0.187 nan 8.230 nan 0.000 0.437 161 K N -0.321 120.083 120.400 0.006 0.000 2.152 161 K HA -0.158 4.163 4.320 0.003 0.000 0.206 161 K C 1.863 178.463 176.600 0.000 0.000 1.048 161 K CA 1.166 57.453 56.287 0.001 0.000 0.933 161 K CB 0.101 32.602 32.500 0.002 0.000 0.721 161 K HN 0.116 nan 8.250 nan 0.000 0.447 162 V N 0.150 120.065 119.914 0.002 0.000 2.599 162 V HA -0.135 3.986 4.120 0.003 0.000 0.245 162 V C 2.008 178.103 176.094 0.001 0.000 1.046 162 V CA 1.792 64.093 62.300 0.002 0.000 1.065 162 V CB 0.331 32.156 31.823 0.003 0.000 0.703 162 V HN 0.404 nan 8.190 nan 0.000 0.464 163 S N -0.427 115.275 115.700 0.003 0.000 2.478 163 S HA 0.102 4.574 4.470 0.003 0.000 0.222 163 S C 1.831 176.431 174.600 0.001 0.000 1.008 163 S CA 0.562 58.764 58.200 0.003 0.000 0.928 163 S CB -0.268 62.936 63.200 0.006 0.000 0.781 163 S HN 0.474 nan 8.310 nan 0.000 0.518 164 L N 1.757 122.980 121.223 -0.000 0.000 2.240 164 L HA 0.101 4.442 4.340 0.003 0.000 0.211 164 L C -0.488 176.377 176.870 -0.007 0.000 1.106 164 L CA 0.423 55.261 54.840 -0.004 0.000 0.793 164 L CB -1.272 40.784 42.059 -0.006 0.000 0.927 164 L HN 0.271 nan 8.230 nan 0.000 0.446 165 P HA -0.169 nan 4.420 nan 0.000 0.220 165 P C 0.815 178.110 177.300 -0.008 0.000 1.148 165 P CA 1.252 64.347 63.100 -0.009 0.000 0.803 165 P CB 0.210 31.905 31.700 -0.008 0.000 0.782 166 K N -0.748 119.649 120.400 -0.005 0.000 2.386 166 K HA 0.255 4.577 4.320 0.003 0.000 0.249 166 K C 0.068 176.665 176.600 -0.005 0.000 1.055 166 K CA -0.543 55.741 56.287 -0.004 0.000 0.930 166 K CB -0.156 32.343 32.500 -0.002 0.000 1.230 166 K HN -0.265 nan 8.250 nan 0.000 0.507 167 L N -1.575 119.646 121.223 -0.004 0.000 0.591 167 L HA -0.245 4.096 4.340 0.003 0.000 0.356 167 L C -0.677 176.189 176.870 -0.007 0.000 1.007 167 L CA 1.340 56.177 54.840 -0.004 0.000 1.223 167 L CB -1.441 40.616 42.059 -0.003 0.000 0.022 167 L HN 0.778 nan 8.230 nan 0.000 0.093 168 A N 1.519 124.334 122.820 -0.008 0.000 2.310 168 A HA 0.651 4.973 4.320 0.003 0.000 0.299 168 A C 0.660 178.235 177.584 -0.016 0.000 1.147 168 A CA 0.160 52.190 52.037 -0.012 0.000 0.818 168 A CB 0.267 19.261 19.000 -0.010 0.000 1.096 168 A HN 0.978 nan 8.150 nan 0.000 0.495 169 N N -0.895 117.794 118.700 -0.019 0.000 2.707 169 N HA -0.165 4.577 4.740 0.003 0.000 0.253 169 N C -0.317 175.175 175.510 -0.030 0.000 0.998 169 N CA 1.413 54.448 53.050 -0.026 0.000 0.751 169 N CB -1.631 36.840 38.487 -0.028 0.000 0.920 169 N HN 1.364 nan 8.380 nan 0.000 0.539 170 V N -2.412 117.486 119.914 -0.027 0.000 2.971 170 V HA 0.825 4.947 4.120 0.003 0.000 0.309 170 V C -0.312 175.764 176.094 -0.029 0.000 1.130 170 V CA -0.942 61.340 62.300 -0.030 0.000 0.964 170 V CB 2.651 34.461 31.823 -0.022 0.000 1.029 170 V HN 0.298 nan 8.190 nan 0.000 0.427 171 Q N 3.034 122.812 119.800 -0.036 0.000 2.391 171 Q HA 0.688 5.029 4.340 0.003 0.000 0.279 171 Q C -2.057 173.919 176.000 -0.041 0.000 1.028 171 Q CA -0.939 54.843 55.803 -0.035 0.000 0.836 171 Q CB 2.725 31.441 28.738 -0.038 0.000 1.414 171 Q HN 0.928 nan 8.270 nan 0.000 0.397 172 L N 2.752 123.954 121.223 -0.035 0.000 2.265 172 L HA 0.427 4.769 4.340 0.003 0.000 0.288 172 L C -1.449 175.391 176.870 -0.050 0.000 1.058 172 L CA -0.585 54.232 54.840 -0.039 0.000 0.809 172 L CB 1.195 43.241 42.059 -0.022 0.000 1.179 172 L HN 0.731 nan 8.230 nan 0.000 0.429 173 L N 5.442 126.619 121.223 -0.077 0.000 2.264 173 L HA 0.428 4.770 4.340 0.003 0.000 0.287 173 L C -0.612 176.204 176.870 -0.090 0.000 1.039 173 L CA 0.216 55.007 54.840 -0.082 0.000 0.829 173 L CB 0.729 42.726 42.059 -0.104 0.000 1.211 173 L HN 0.646 nan 8.230 nan 0.000 0.427 174 D N 3.191 123.560 120.400 -0.052 0.000 2.736 174 D HA 0.199 4.841 4.640 0.003 0.000 0.293 174 D C -0.555 175.732 176.300 -0.021 0.000 1.241 174 D CA -0.146 53.836 54.000 -0.030 0.000 0.965 174 D CB 0.338 41.134 40.800 -0.006 0.000 0.992 174 D HN 0.502 nan 8.370 nan 0.000 0.510 175 T N 1.196 115.731 114.554 -0.032 0.000 2.907 175 T HA 0.220 4.572 4.350 0.003 0.000 0.298 175 T C -0.239 174.453 174.700 -0.013 0.000 1.017 175 T CA -0.248 61.834 62.100 -0.029 0.000 1.118 175 T CB 1.175 70.027 68.868 -0.027 0.000 0.948 175 T HN 0.166 nan 8.240 nan 0.000 0.531 176 D N 1.136 121.494 120.400 -0.070 0.000 2.736 176 D HA 0.380 5.022 4.640 0.003 0.000 0.243 176 D C 0.395 176.487 176.300 -0.348 0.000 1.304 176 D CA -0.357 53.566 54.000 -0.128 0.000 0.934 176 D CB 1.684 42.469 40.800 -0.025 0.000 1.382 176 D HN 0.611 nan 8.370 nan 0.000 0.571 177 G N 1.253 109.553 108.800 -0.834 0.000 2.486 177 G HA2 0.353 4.315 3.960 0.003 0.000 0.272 177 G HA3 0.353 4.315 3.960 0.003 0.000 0.272 177 G C 0.791 175.306 174.900 -0.641 0.000 1.426 177 G CA -0.065 44.529 45.100 -0.843 0.000 1.058 177 G HN 0.401 nan 8.290 nan 0.000 0.531 178 G N -0.951 107.571 108.800 -0.463 0.000 3.452 178 G HA2 0.280 4.242 3.960 0.003 0.000 0.258 178 G HA3 0.280 4.242 3.960 0.003 0.000 0.258 178 G C 0.900 175.641 174.900 -0.264 0.000 1.305 178 G CA -0.408 44.492 45.100 -0.334 0.000 1.514 178 G HN 0.436 nan 8.290 nan 0.000 0.593 179 F N 0.096 120.005 119.950 -0.068 0.000 2.025 179 F HA -0.134 4.394 4.527 0.002 0.000 0.297 179 F C 1.405 177.268 175.800 0.105 0.000 1.132 179 F CA 0.402 58.423 58.000 0.034 0.000 1.191 179 F CB -0.040 38.987 39.000 0.046 0.000 0.963 179 F HN -0.067 nan 8.300 nan 0.000 0.481 180 V N 1.075 121.146 119.914 0.262 0.000 2.353 180 V HA 0.082 4.203 4.120 0.003 0.000 0.264 180 V C -0.270 175.922 176.094 0.162 0.000 1.049 180 V CA -0.483 61.957 62.300 0.234 0.000 0.896 180 V CB -0.075 31.840 31.823 0.153 0.000 1.025 180 V HN 0.123 nan 8.190 nan 0.000 0.475 181 H N 1.936 121.057 119.070 0.084 0.000 2.430 181 H HA 0.209 4.766 4.556 0.002 0.000 0.359 181 H C 1.587 176.941 175.328 0.043 0.000 1.672 181 H CA -0.019 56.066 56.048 0.061 0.000 1.445 181 H CB 0.326 30.127 29.762 0.065 0.000 1.642 181 H HN 0.485 nan 8.280 nan 0.000 0.593 182 S N -0.102 115.699 115.700 0.169 0.000 2.383 182 S HA -0.140 4.331 4.470 0.003 0.000 0.227 182 S C 1.174 175.823 174.600 0.081 0.000 1.026 182 S CA 1.289 59.545 58.200 0.094 0.000 0.981 182 S CB -0.264 62.978 63.200 0.070 0.000 0.818 182 S HN 0.785 nan 8.310 nan 0.000 0.472 183 D N 0.620 121.075 120.400 0.092 0.000 2.371 183 D HA 0.117 4.759 4.640 0.003 0.000 0.234 183 D C 1.233 177.559 176.300 0.043 0.000 1.049 183 D CA 0.761 54.792 54.000 0.051 0.000 0.907 183 D CB -0.878 39.941 40.800 0.032 0.000 0.891 183 D HN 0.402 nan 8.370 nan 0.000 0.531 184 G N -0.495 108.347 108.800 0.070 0.000 2.168 184 G HA2 -0.194 3.768 3.960 0.003 0.000 0.263 184 G HA3 -0.194 3.768 3.960 0.003 0.000 0.263 184 G C 0.431 175.362 174.900 0.051 0.000 0.977 184 G CA 0.344 45.478 45.100 0.057 0.000 0.659 184 G HN 0.879 nan 8.290 nan 0.000 0.533 185 A N -0.523 122.330 122.820 0.054 0.000 2.306 185 A HA 0.849 5.171 4.320 0.003 0.000 0.330 185 A C 0.088 177.730 177.584 0.095 0.000 1.146 185 A CA -0.577 51.469 52.037 0.015 0.000 0.827 185 A CB 0.941 19.909 19.000 -0.053 0.000 1.178 185 A HN 0.659 nan 8.150 nan 0.000 0.490 186 I N 1.124 121.754 120.570 0.100 0.000 2.377 186 I HA 0.265 4.437 4.170 0.003 0.000 0.293 186 I C 0.606 176.851 176.117 0.213 0.000 0.987 186 I CA -0.303 61.127 61.300 0.217 0.000 1.185 186 I CB 1.969 40.094 38.000 0.209 0.000 1.341 186 I HN 0.628 nan 8.210 nan 0.000 0.455 187 S N 4.330 120.138 115.700 0.180 0.000 2.545 187 S HA 0.064 4.535 4.470 0.003 0.000 0.275 187 S C 1.261 175.894 174.600 0.055 0.000 1.299 187 S CA -0.889 57.377 58.200 0.110 0.000 1.048 187 S CB 0.786 64.069 63.200 0.138 0.000 0.938 187 S HN 0.862 nan 8.310 nan 0.000 0.496 188 C N 4.675 123.909 119.300 -0.110 0.000 2.443 188 C HA 0.092 4.554 4.460 0.003 0.000 0.290 188 C C 1.916 176.789 174.990 -0.194 0.000 1.476 188 C CA 0.086 58.903 59.018 -0.335 0.000 1.772 188 C CB -1.902 25.594 27.740 -0.405 0.000 1.714 188 C HN 0.925 nan 8.230 nan 0.000 0.562 189 H N 0.577 119.676 119.070 0.049 0.000 2.529 189 H HA 0.051 4.608 4.556 0.002 0.000 0.277 189 H C 1.387 176.779 175.328 0.105 0.000 0.999 189 H CA 1.477 57.576 56.048 0.085 0.000 1.256 189 H CB -0.057 29.764 29.762 0.098 0.000 1.402 189 H HN 0.628 nan 8.280 nan 0.000 0.566 190 D N -0.149 120.366 120.400 0.191 0.000 2.338 190 D HA 0.094 4.736 4.640 0.003 0.000 0.224 190 D C 0.372 176.642 176.300 -0.050 0.000 0.967 190 D CA 0.530 54.623 54.000 0.154 0.000 0.896 190 D CB 0.851 41.820 40.800 0.282 0.000 1.028 190 D HN 0.205 nan 8.370 nan 0.000 0.493 191 M N 1.006 120.522 119.600 -0.140 0.000 2.067 191 M HA 0.188 4.670 4.480 0.003 0.000 0.286 191 M C 0.124 176.195 176.300 -0.381 0.000 0.922 191 M CA -0.657 54.448 55.300 -0.325 0.000 0.937 191 M CB 2.133 34.508 32.600 -0.374 0.000 1.550 191 M HN -0.148 nan 8.290 nan 0.000 0.433 192 F N 0.799 120.630 119.950 -0.198 0.000 2.216 192 F HA -0.105 4.424 4.527 0.003 0.000 0.300 192 F C 1.169 176.725 175.800 -0.406 0.000 1.085 192 F CA 1.241 59.090 58.000 -0.252 0.000 1.326 192 F CB -0.489 38.461 39.000 -0.083 0.000 1.027 192 F HN 0.545 nan 8.300 nan 0.000 0.497 193 D N -1.861 118.215 120.400 -0.539 0.000 2.501 193 D HA 0.053 4.694 4.640 0.003 0.000 0.224 193 D C 0.351 176.472 176.300 -0.299 0.000 1.202 193 D CA -0.867 52.939 54.000 -0.324 0.000 0.829 193 D CB -1.307 39.467 40.800 -0.043 0.000 1.023 193 D HN 0.372 nan 8.370 nan 0.000 0.499 194 F N -0.927 118.904 119.950 -0.199 0.000 2.988 194 F HA -0.287 4.242 4.527 0.004 0.000 0.287 194 F C 0.757 176.402 175.800 -0.259 0.000 0.781 194 F CA 0.506 58.392 58.000 -0.190 0.000 1.221 194 F CB -1.422 37.510 39.000 -0.115 0.000 1.392 194 F HN 0.289 nan 8.300 nan 0.000 0.425 195 L N -1.409 119.630 121.223 -0.307 0.000 2.230 195 L HA 0.408 4.750 4.340 0.003 0.000 0.164 195 L C 0.592 177.083 176.870 -0.631 0.000 1.237 195 L CA 0.714 55.291 54.840 -0.438 0.000 1.030 195 L CB 0.022 41.788 42.059 -0.489 0.000 2.103 195 L HN 0.048 nan 8.230 nan 0.000 0.490 196 H N 1.185 119.923 119.070 -0.553 0.000 2.582 196 H HA 0.561 5.119 4.556 0.003 0.000 0.345 196 H C -0.504 174.405 175.328 -0.698 0.000 1.104 196 H CA -0.326 55.368 56.048 -0.589 0.000 1.390 196 H CB 0.641 30.086 29.762 -0.529 0.000 1.461 196 H HN 0.143 nan 8.280 nan 0.000 0.551 197 L N 2.115 123.121 121.223 -0.361 0.000 2.418 197 L HA 0.212 4.554 4.340 0.003 0.000 0.265 197 L C 1.045 177.922 176.870 0.012 0.000 1.143 197 L CA -0.526 54.086 54.840 -0.381 0.000 0.809 197 L CB 0.773 42.304 42.059 -0.879 0.000 1.124 197 L HN 0.780 nan 8.230 nan 0.000 0.456 198 T N -1.475 113.131 114.554 0.088 0.000 2.852 198 T HA 0.277 4.629 4.350 0.003 0.000 0.281 198 T C 1.236 175.922 174.700 -0.024 0.000 0.993 198 T CA -0.154 62.099 62.100 0.256 0.000 0.933 198 T CB 1.136 70.169 68.868 0.275 0.000 1.187 198 T HN 0.644 nan 8.240 nan 0.000 0.559 199 G N -0.342 108.462 108.800 0.007 0.000 2.408 199 G HA2 0.073 4.035 3.960 0.003 0.000 0.217 199 G HA3 0.073 4.035 3.960 0.003 0.000 0.217 199 G C 1.561 176.514 174.900 0.088 0.000 1.150 199 G CA 0.569 45.650 45.100 -0.032 0.000 0.776 199 G HN 0.972 nan 8.290 nan 0.000 0.542 200 G N 0.766 109.638 108.800 0.121 0.000 2.422 200 G HA2 0.070 4.031 3.960 0.003 0.000 0.218 200 G HA3 0.070 4.031 3.960 0.003 0.000 0.218 200 G C 1.743 176.737 174.900 0.157 0.000 1.146 200 G CA 1.322 46.500 45.100 0.131 0.000 0.769 200 G HN 0.559 nan 8.290 nan 0.000 0.547 201 G N -0.267 108.622 108.800 0.148 0.000 2.402 201 G HA2 -0.177 3.784 3.960 0.003 0.000 0.216 201 G HA3 -0.177 3.784 3.960 0.003 0.000 0.216 201 G C 1.596 176.598 174.900 0.170 0.000 1.162 201 G CA 0.690 45.902 45.100 0.187 0.000 0.777 201 G HN 0.471 nan 8.290 nan 0.000 0.539 202 Y N 1.133 121.494 120.300 0.102 0.000 2.293 202 Y HA 0.039 4.591 4.550 0.003 0.000 0.291 202 Y C 3.130 179.118 175.900 0.146 0.000 1.137 202 Y CA 0.626 58.803 58.100 0.128 0.000 1.202 202 Y CB 0.059 38.518 38.460 -0.001 0.000 0.990 202 Y HN 0.276 nan 8.280 nan 0.000 0.537 203 A N 0.524 123.492 122.820 0.247 0.000 1.908 203 A HA -0.252 4.069 4.320 0.003 0.000 0.218 203 A C 2.076 179.742 177.584 0.138 0.000 1.181 203 A CA 1.974 54.109 52.037 0.163 0.000 0.627 203 A CB -0.469 18.597 19.000 0.110 0.000 0.818 203 A HN 0.426 nan 8.150 nan 0.000 0.445 204 K N -0.839 119.642 120.400 0.134 0.000 2.211 204 K HA -0.005 4.317 4.320 0.003 0.000 0.203 204 K C 1.440 178.088 176.600 0.079 0.000 1.050 204 K CA 0.984 57.305 56.287 0.056 0.000 0.945 204 K CB -0.097 32.376 32.500 -0.046 0.000 0.732 204 K HN 0.410 nan 8.250 nan 0.000 0.451 205 I N 0.282 120.964 120.570 0.187 0.000 2.729 205 I HA -0.130 4.042 4.170 0.003 0.000 0.256 205 I C 2.268 178.513 176.117 0.214 0.000 1.115 205 I CA 0.669 62.084 61.300 0.192 0.000 1.446 205 I CB -1.071 37.095 38.000 0.277 0.000 1.176 205 I HN 0.128 nan 8.210 nan 0.000 0.446 206 C N 1.133 120.625 119.300 0.319 0.000 2.429 206 C HA -0.147 4.315 4.460 0.003 0.000 0.277 206 C C 2.841 178.020 174.990 0.314 0.000 1.262 206 C CA 0.703 59.971 59.018 0.417 0.000 1.733 206 C CB -0.832 27.201 27.740 0.488 0.000 2.010 206 C HN 0.473 nan 8.230 nan 0.000 0.483 207 K N 1.119 121.622 120.400 0.170 0.000 2.020 207 K HA -0.199 4.123 4.320 0.003 0.000 0.212 207 K C -0.776 175.915 176.600 0.151 0.000 1.050 207 K CA 2.040 58.392 56.287 0.108 0.000 0.929 207 K CB -0.980 31.552 32.500 0.053 0.000 0.714 207 K HN 0.299 nan 8.250 nan 0.000 0.443 208 P HA -0.139 nan 4.420 nan 0.000 0.218 208 P C 1.214 178.576 177.300 0.103 0.000 1.149 208 P CA 0.800 63.950 63.100 0.083 0.000 0.817 208 P CB 0.031 31.755 31.700 0.041 0.000 0.785 209 L N -0.925 120.392 121.223 0.157 0.000 2.093 209 L HA -0.158 4.184 4.340 0.003 0.000 0.208 209 L C 2.346 179.369 176.870 0.256 0.000 1.085 209 L CA 1.908 56.849 54.840 0.167 0.000 0.755 209 L CB -1.496 40.686 42.059 0.206 0.000 0.904 209 L HN 0.085 nan 8.230 nan 0.000 0.435 210 H N 0.299 119.533 119.070 0.273 0.000 2.389 210 H HA -0.156 4.402 4.556 0.003 0.000 0.299 210 H C 1.862 177.250 175.328 0.100 0.000 1.081 210 H CA 1.722 57.920 56.048 0.250 0.000 1.345 210 H CB 0.204 30.002 29.762 0.059 0.000 1.393 210 H HN 0.725 nan 8.280 nan 0.000 0.520 211 E N 0.345 120.580 120.200 0.058 0.000 2.107 211 E HA -0.132 4.220 4.350 0.003 0.000 0.191 211 E C 2.353 178.915 176.600 -0.065 0.000 0.982 211 E CA 0.749 57.130 56.400 -0.032 0.000 0.809 211 E CB -0.413 29.310 29.700 0.038 0.000 0.756 211 E HN 0.298 nan 8.360 nan 0.000 0.459 212 L N 1.298 122.505 121.223 -0.027 0.000 2.093 212 L HA -0.028 4.314 4.340 0.003 0.000 0.208 212 L C 2.168 178.998 176.870 -0.067 0.000 1.085 212 L CA 1.378 56.193 54.840 -0.041 0.000 0.755 212 L CB -0.166 41.874 42.059 -0.031 0.000 0.904 212 L HN 0.193 nan 8.230 nan 0.000 0.435 213 I N -1.499 119.028 120.570 -0.072 0.000 2.202 213 I HA -0.286 3.885 4.170 0.003 0.000 0.242 213 I C 2.366 178.410 176.117 -0.121 0.000 1.091 213 I CA 1.032 62.279 61.300 -0.088 0.000 1.368 213 I CB -0.358 37.621 38.000 -0.035 0.000 1.058 213 I HN 0.240 nan 8.210 nan 0.000 0.410 214 M N -0.015 119.465 119.600 -0.200 0.000 2.108 214 M HA -0.268 4.214 4.480 0.003 0.000 0.261 214 M C 2.292 178.530 176.300 -0.104 0.000 1.066 214 M CA 1.909 57.099 55.300 -0.184 0.000 1.107 214 M CB -1.023 31.427 32.600 -0.251 0.000 1.356 214 M HN 0.296 nan 8.290 nan 0.000 0.406 215 Q N 0.286 120.032 119.800 -0.089 0.000 1.942 215 Q HA -0.163 4.178 4.340 0.003 0.000 0.203 215 Q C 2.008 177.975 176.000 -0.055 0.000 0.987 215 Q CA 1.551 57.318 55.803 -0.060 0.000 0.844 215 Q CB -0.249 28.458 28.738 -0.051 0.000 0.911 215 Q HN 0.245 nan 8.270 nan 0.000 0.423 216 L N 0.229 121.416 121.223 -0.059 0.000 2.103 216 L HA -0.195 4.147 4.340 0.003 0.000 0.215 216 L C 0.933 177.772 176.870 -0.052 0.000 1.080 216 L CA 1.488 56.294 54.840 -0.056 0.000 0.764 216 L CB -0.776 41.242 42.059 -0.067 0.000 0.890 216 L HN 0.203 nan 8.230 nan 0.000 0.435 217 L N 0.000 121.189 121.223 -0.056 0.000 2.949 217 L HA 0.000 4.342 4.340 0.003 0.000 0.249 217 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 217 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502