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 1q1g_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 L N 0.741 121.957 121.223 -0.012 0.000 2.375 4 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 4 L C 0.793 177.645 176.870 -0.030 0.000 1.107 4 L CA -0.675 54.157 54.840 -0.013 0.000 0.806 4 L CB 1.010 43.065 42.059 -0.008 0.000 1.146 4 L HN 0.072 nan 8.230 nan 0.000 0.447 5 L N 2.694 123.900 121.223 -0.028 0.000 2.410 5 L HA 0.128 4.468 4.340 -0.000 0.000 0.273 5 L C 1.683 178.498 176.870 -0.092 0.000 1.152 5 L CA 0.017 54.828 54.840 -0.049 0.000 0.855 5 L CB 0.470 42.510 42.059 -0.033 0.000 1.129 5 L HN 0.705 nan 8.230 nan 0.000 0.463 6 R N 1.708 122.110 120.500 -0.164 0.000 2.190 6 R HA -0.245 4.095 4.340 -0.000 0.000 0.255 6 R C 1.336 177.348 176.300 -0.480 0.000 1.143 6 R CA 2.177 58.066 56.100 -0.351 0.000 0.965 6 R CB -0.026 29.985 30.300 -0.481 0.000 0.889 6 R HN 0.695 nan 8.270 nan 0.000 0.448 7 H N -1.792 117.269 119.070 -0.015 0.000 3.017 7 H HA 0.125 4.681 4.556 -0.000 0.000 0.255 7 H C 1.829 177.175 175.328 0.030 0.000 0.990 7 H CA 0.322 56.381 56.048 0.019 0.000 1.205 7 H CB 0.405 30.166 29.762 -0.001 0.000 1.460 7 H HN 0.212 nan 8.280 nan 0.000 0.478 8 L N 0.648 121.895 121.223 0.041 0.000 2.341 8 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 8 L C 0.605 177.523 176.870 0.080 0.000 1.115 8 L CA 0.410 55.278 54.840 0.047 0.000 0.820 8 L CB 0.073 42.125 42.059 -0.012 0.000 0.944 8 L HN -0.025 nan 8.230 nan 0.000 0.452 9 K N 0.975 121.403 120.400 0.046 0.000 3.129 9 K HA -0.168 4.152 4.320 -0.000 0.000 0.273 9 K C -0.339 176.284 176.600 0.037 0.000 1.123 9 K CA 0.948 57.259 56.287 0.040 0.000 0.800 9 K CB -2.348 30.193 32.500 0.068 0.000 1.238 9 K HN 0.579 nan 8.250 nan 0.000 0.492 10 I N -3.133 117.453 120.570 0.026 0.000 3.042 10 I HA 0.579 4.749 4.170 -0.000 0.000 0.310 10 I C 0.619 176.744 176.117 0.013 0.000 1.117 10 I CA -1.002 60.313 61.300 0.025 0.000 1.003 10 I CB 2.386 40.404 38.000 0.030 0.000 1.228 10 I HN 0.050 nan 8.210 nan 0.000 0.443 11 S N 1.980 117.688 115.700 0.014 0.000 2.693 11 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 11 S C 0.689 175.295 174.600 0.010 0.000 1.192 11 S CA -0.627 57.578 58.200 0.009 0.000 0.994 11 S CB 1.710 64.917 63.200 0.011 0.000 1.012 11 S HN 0.891 nan 8.310 nan 0.000 0.550 12 K N 0.068 120.472 120.400 0.007 0.000 2.362 12 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 12 K C 1.040 177.648 176.600 0.013 0.000 1.046 12 K CA 0.995 57.287 56.287 0.008 0.000 0.952 12 K CB -0.078 32.426 32.500 0.006 0.000 0.753 12 K HN 0.624 nan 8.250 nan 0.000 0.466 13 E N 0.503 120.712 120.200 0.015 0.000 2.216 13 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 13 E C 1.385 177.998 176.600 0.023 0.000 0.988 13 E CA 0.928 57.339 56.400 0.019 0.000 0.834 13 E CB -0.033 29.678 29.700 0.018 0.000 0.772 13 E HN 0.499 nan 8.360 nan 0.000 0.479 14 Q N 0.241 120.054 119.800 0.022 0.000 2.403 14 Q HA 0.191 4.531 4.340 -0.000 0.000 0.203 14 Q C 0.430 176.444 176.000 0.023 0.000 0.932 14 Q CA 0.029 55.847 55.803 0.024 0.000 0.945 14 Q CB 0.377 29.130 28.738 0.025 0.000 1.045 14 Q HN 0.230 nan 8.270 nan 0.000 0.511 15 I N 2.818 123.401 120.570 0.020 0.000 2.322 15 I HA 0.038 4.208 4.170 -0.000 0.000 0.292 15 I C 0.635 176.763 176.117 0.018 0.000 1.060 15 I CA -0.331 60.979 61.300 0.017 0.000 1.309 15 I CB 0.806 38.812 38.000 0.011 0.000 1.415 15 I HN 0.056 nan 8.210 nan 0.000 0.492 16 T N 4.373 118.942 114.554 0.024 0.000 2.882 16 T HA 0.262 4.612 4.350 -0.000 0.000 0.287 16 T C -1.337 173.357 174.700 -0.011 0.000 1.014 16 T CA -1.620 60.499 62.100 0.031 0.000 1.049 16 T CB 1.313 70.223 68.868 0.070 0.000 1.001 16 T HN 0.389 nan 8.240 nan 0.000 0.525 17 P HA -0.004 nan 4.420 nan 0.000 0.217 17 P C 0.269 177.407 177.300 -0.270 0.000 1.150 17 P CA 0.515 63.511 63.100 -0.173 0.000 0.832 17 P CB 0.021 31.610 31.700 -0.185 0.000 0.787 18 V N 0.795 120.608 119.914 -0.168 0.000 2.483 18 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 18 V C 0.142 176.191 176.094 -0.075 0.000 1.035 18 V CA -0.643 61.549 62.300 -0.180 0.000 0.896 18 V CB 2.272 33.991 31.823 -0.175 0.000 0.986 18 V HN -0.228 nan 8.190 nan 0.000 0.447 19 V N 5.294 125.140 119.914 -0.113 0.000 2.733 19 V HA 0.433 4.553 4.120 -0.000 0.000 0.306 19 V C -0.840 175.206 176.094 -0.080 0.000 1.084 19 V CA -0.576 61.698 62.300 -0.044 0.000 0.905 19 V CB 1.945 33.754 31.823 -0.024 0.000 1.010 19 V HN 0.674 nan 8.190 nan 0.000 0.424 20 L N 6.857 128.058 121.223 -0.037 0.000 2.272 20 L HA 0.794 5.134 4.340 -0.000 0.000 0.289 20 L C -0.255 176.622 176.870 0.011 0.000 1.032 20 L CA -0.024 54.784 54.840 -0.054 0.000 0.810 20 L CB 1.576 43.600 42.059 -0.058 0.000 1.205 20 L HN 0.615 nan 8.230 nan 0.000 0.422 21 V N 4.389 124.324 119.914 0.034 0.000 2.628 21 V HA 0.927 5.047 4.120 -0.000 0.000 0.306 21 V C -0.383 175.736 176.094 0.041 0.000 1.045 21 V CA -0.505 61.862 62.300 0.112 0.000 0.905 21 V CB 1.463 33.495 31.823 0.347 0.000 0.997 21 V HN 0.737 nan 8.190 nan 0.000 0.436 22 V N 0.966 120.801 119.914 -0.132 0.000 3.102 22 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 22 V C 0.932 176.622 176.094 -0.674 0.000 1.135 22 V CA 0.238 62.387 62.300 -0.251 0.000 1.022 22 V CB 1.413 33.152 31.823 -0.140 0.000 1.056 22 V HN 1.053 nan 8.190 nan 0.000 0.436 23 G N 0.178 108.676 108.800 -0.503 0.000 2.395 23 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 23 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 23 G C 0.383 175.158 174.900 -0.209 0.000 1.177 23 G CA 0.870 45.717 45.100 -0.422 0.000 0.794 23 G HN 0.826 nan 8.290 nan 0.000 0.532 24 D N 0.851 121.167 120.400 -0.140 0.000 2.317 24 D HA 0.197 4.837 4.640 -0.000 0.000 0.252 24 D C -1.019 175.215 176.300 -0.111 0.000 1.174 24 D CA -2.345 51.597 54.000 -0.097 0.000 0.866 24 D CB 2.016 42.774 40.800 -0.069 0.000 1.127 24 D HN 0.047 nan 8.370 nan 0.000 0.467 25 P HA -0.067 nan 4.420 nan 0.000 0.222 25 P C 1.196 178.385 177.300 -0.185 0.000 1.147 25 P CA 0.636 63.649 63.100 -0.144 0.000 0.790 25 P CB 0.295 31.949 31.700 -0.076 0.000 0.780 26 G N 0.407 109.136 108.800 -0.117 0.000 2.421 26 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 26 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 26 G C 1.882 176.714 174.900 -0.112 0.000 1.143 26 G CA 0.226 45.261 45.100 -0.109 0.000 0.784 26 G HN 0.184 nan 8.290 nan 0.000 0.541 27 R N 0.543 120.981 120.500 -0.103 0.000 2.152 27 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 27 R C 2.455 178.687 176.300 -0.114 0.000 1.117 27 R CA 1.107 57.150 56.100 -0.094 0.000 0.981 27 R CB -0.816 29.434 30.300 -0.084 0.000 0.870 27 R HN 0.223 nan 8.270 nan 0.000 0.451 28 V N 1.047 120.876 119.914 -0.141 0.000 2.343 28 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 28 V C 1.594 177.575 176.094 -0.188 0.000 1.051 28 V CA 2.220 64.426 62.300 -0.157 0.000 1.036 28 V CB -0.491 31.222 31.823 -0.183 0.000 0.654 28 V HN 0.344 nan 8.190 nan 0.000 0.451 29 D N 0.183 120.463 120.400 -0.201 0.000 2.117 29 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 29 D C 2.199 178.399 176.300 -0.168 0.000 0.982 29 D CA 1.097 54.965 54.000 -0.219 0.000 0.828 29 D CB -0.180 40.508 40.800 -0.186 0.000 0.967 29 D HN 0.446 nan 8.370 nan 0.000 0.464 30 K N 0.225 120.554 120.400 -0.119 0.000 2.283 30 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 30 K C 2.105 178.659 176.600 -0.078 0.000 1.048 30 K CA 0.481 56.719 56.287 -0.082 0.000 0.948 30 K CB 0.261 32.724 32.500 -0.063 0.000 0.742 30 K HN 0.205 nan 8.250 nan 0.000 0.458 31 I N 1.384 121.895 120.570 -0.098 0.000 2.494 31 I HA -0.194 3.976 4.170 -0.000 0.000 0.250 31 I C 2.250 178.313 176.117 -0.091 0.000 1.112 31 I CA 0.707 61.954 61.300 -0.087 0.000 1.438 31 I CB -0.111 37.840 38.000 -0.082 0.000 1.111 31 I HN 0.113 nan 8.210 nan 0.000 0.431 32 K N 1.685 121.999 120.400 -0.144 0.000 2.152 32 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 32 K C 1.689 178.293 176.600 0.005 0.000 1.048 32 K CA 1.823 58.018 56.287 -0.154 0.000 0.933 32 K CB -0.690 31.534 32.500 -0.461 0.000 0.721 32 K HN 0.371 nan 8.250 nan 0.000 0.447 33 V N -1.375 118.527 119.914 -0.018 0.000 3.573 33 V HA 0.031 4.150 4.120 -0.000 0.000 0.270 33 V C 1.634 177.780 176.094 0.086 0.000 1.221 33 V CA 0.363 62.728 62.300 0.108 0.000 1.163 33 V CB 0.171 32.032 31.823 0.063 0.000 0.847 33 V HN 0.143 nan 8.190 nan 0.000 0.468 34 V N -0.558 119.380 119.914 0.040 0.000 3.650 34 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 34 V C 1.394 177.522 176.094 0.057 0.000 1.281 34 V CA 0.319 62.639 62.300 0.034 0.000 1.120 34 V CB -0.369 31.446 31.823 -0.013 0.000 0.856 34 V HN 0.628 nan 8.190 nan 0.000 0.443 35 C N 0.585 119.926 119.300 0.069 0.000 2.411 35 C HA 0.209 4.669 4.460 -0.000 0.000 0.358 35 C C 2.017 177.130 174.990 0.205 0.000 1.349 35 C CA -0.471 58.632 59.018 0.142 0.000 2.326 35 C CB 0.709 28.490 27.740 0.068 0.000 2.166 35 C HN 0.475 nan 8.230 nan 0.000 0.609 36 D N 0.463 121.008 120.400 0.243 0.000 2.084 36 D HA -0.016 4.624 4.640 -0.000 0.000 0.196 36 D C 0.888 177.248 176.300 0.099 0.000 0.985 36 D CA 1.708 55.795 54.000 0.145 0.000 0.826 36 D CB -0.146 40.717 40.800 0.106 0.000 0.978 36 D HN 0.724 nan 8.370 nan 0.000 0.456 37 S N -1.423 114.364 115.700 0.145 0.000 2.688 37 S HA 0.615 5.085 4.470 -0.000 0.000 0.275 37 S C -1.251 173.514 174.600 0.275 0.000 1.175 37 S CA -1.007 57.247 58.200 0.090 0.000 0.818 37 S CB 2.121 65.309 63.200 -0.021 0.000 1.157 37 S HN 0.284 nan 8.310 nan 0.000 0.482 38 Y N -2.380 118.048 120.300 0.215 0.000 2.689 38 Y HA 0.825 5.375 4.550 -0.000 0.000 0.333 38 Y C -1.967 173.982 175.900 0.082 0.000 1.208 38 Y CA -1.515 56.623 58.100 0.064 0.000 1.055 38 Y CB 0.887 39.324 38.460 -0.038 0.000 1.304 38 Y HN 0.588 nan 8.280 nan 0.000 0.455 39 V N 2.844 122.942 119.914 0.306 0.000 2.498 39 V HA 0.231 4.351 4.120 -0.000 0.000 0.283 39 V C -1.103 175.095 176.094 0.174 0.000 1.015 39 V CA -0.956 61.478 62.300 0.223 0.000 0.867 39 V CB 1.098 33.014 31.823 0.155 0.000 1.025 39 V HN 0.806 nan 8.190 nan 0.000 0.441 40 D N 3.997 124.519 120.400 0.205 0.000 2.488 40 D HA 0.152 4.792 4.640 -0.000 0.000 0.238 40 D C 0.795 177.135 176.300 0.066 0.000 1.138 40 D CA 0.364 54.416 54.000 0.087 0.000 0.873 40 D CB 2.068 42.915 40.800 0.079 0.000 1.183 40 D HN 0.349 nan 8.370 nan 0.000 0.458 41 L N 0.499 121.748 121.223 0.042 0.000 2.435 41 L HA 0.383 4.723 4.340 -0.000 0.000 0.195 41 L C 0.892 177.798 176.870 0.061 0.000 1.072 41 L CA 0.260 55.129 54.840 0.048 0.000 0.833 41 L CB 0.032 42.114 42.059 0.037 0.000 1.081 41 L HN 0.456 nan 8.230 nan 0.000 0.485 42 A N -1.330 121.534 122.820 0.073 0.000 2.566 42 A HA 0.559 4.879 4.320 -0.000 0.000 0.290 42 A C -2.204 175.497 177.584 0.195 0.000 1.071 42 A CA -0.309 51.798 52.037 0.117 0.000 0.658 42 A CB 1.059 20.122 19.000 0.105 0.000 1.285 42 A HN 0.121 nan 8.150 nan 0.000 0.427 43 Y N 1.277 121.602 120.300 0.043 0.000 2.287 43 Y HA 0.485 5.035 4.550 -0.000 0.000 0.325 43 Y C -1.020 174.911 175.900 0.050 0.000 1.139 43 Y CA -0.461 57.664 58.100 0.042 0.000 1.167 43 Y CB 1.128 39.597 38.460 0.015 0.000 1.158 43 Y HN 0.888 nan 8.280 nan 0.000 0.434 44 N N 6.059 124.895 118.700 0.228 0.000 2.352 44 N HA 0.497 5.237 4.740 -0.000 0.000 0.291 44 N C -0.449 175.075 175.510 0.024 0.000 1.040 44 N CA -0.234 52.855 53.050 0.065 0.000 0.864 44 N CB 1.359 39.945 38.487 0.165 0.000 1.440 44 N HN 0.909 nan 8.380 nan 0.000 0.483 45 R N 0.210 120.626 120.500 -0.140 0.000 3.853 45 R HA -0.234 4.106 4.340 -0.000 0.000 0.440 45 R C 0.349 176.506 176.300 -0.238 0.000 0.241 45 R CA 2.127 58.107 56.100 -0.199 0.000 1.395 45 R CB -0.931 29.259 30.300 -0.183 0.000 0.984 45 R HN 0.785 nan 8.270 nan 0.000 0.570 46 E N 1.669 121.622 120.200 -0.412 0.000 2.444 46 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 46 E C -0.511 175.962 176.600 -0.210 0.000 1.041 46 E CA 0.485 56.720 56.400 -0.274 0.000 0.883 46 E CB 0.209 29.702 29.700 -0.345 0.000 1.024 46 E HN 0.525 nan 8.360 nan 0.000 0.470 47 Y N 1.712 122.126 120.300 0.189 0.000 2.417 47 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 47 Y C 0.259 176.286 175.900 0.212 0.000 0.961 47 Y CA -0.933 57.258 58.100 0.150 0.000 1.215 47 Y CB 1.207 39.734 38.460 0.112 0.000 1.120 47 Y HN -0.164 nan 8.280 nan 0.000 0.499 48 K N 2.539 123.039 120.400 0.167 0.000 2.307 48 K HA 0.559 4.879 4.320 -0.000 0.000 0.263 48 K C -0.974 175.613 176.600 -0.022 0.000 0.973 48 K CA -0.390 55.864 56.287 -0.055 0.000 0.846 48 K CB 0.955 33.125 32.500 -0.549 0.000 1.100 48 K HN 0.541 nan 8.250 nan 0.000 0.438 49 S N 2.221 117.929 115.700 0.013 0.000 2.509 49 S HA 0.583 5.053 4.470 -0.000 0.000 0.297 49 S C -1.197 173.387 174.600 -0.027 0.000 1.118 49 S CA -0.729 57.477 58.200 0.010 0.000 1.074 49 S CB 1.758 64.984 63.200 0.044 0.000 1.038 49 S HN 0.399 nan 8.310 nan 0.000 0.498 50 V N 2.359 122.249 119.914 -0.040 0.000 2.752 50 V HA 0.306 4.426 4.120 -0.000 0.000 0.302 50 V C -0.482 175.573 176.094 -0.065 0.000 1.133 50 V CA -0.773 61.491 62.300 -0.060 0.000 0.919 50 V CB 1.992 33.734 31.823 -0.135 0.000 1.026 50 V HN 0.910 nan 8.190 nan 0.000 0.429 51 E N 3.203 123.357 120.200 -0.075 0.000 2.180 51 E HA 0.301 4.651 4.350 -0.000 0.000 0.283 51 E C -0.802 175.569 176.600 -0.382 0.000 1.061 51 E CA -0.344 55.945 56.400 -0.184 0.000 0.861 51 E CB 0.756 30.361 29.700 -0.159 0.000 1.056 51 E HN 0.774 nan 8.360 nan 0.000 0.407 52 C N 4.863 123.888 119.300 -0.458 0.000 2.401 52 C HA 0.354 4.814 4.460 -0.000 0.000 0.365 52 C C -0.241 174.234 174.990 -0.860 0.000 1.250 52 C CA -0.690 57.983 59.018 -0.576 0.000 2.131 52 C CB 0.040 27.479 27.740 -0.501 0.000 2.445 52 C HN 0.687 nan 8.230 nan 0.000 0.550 53 H N 1.976 120.898 119.070 -0.247 0.000 2.587 53 H HA 0.420 4.976 4.556 -0.000 0.000 0.325 53 H C -1.229 174.080 175.328 -0.031 0.000 1.012 53 H CA -0.114 55.831 56.048 -0.172 0.000 1.213 53 H CB 1.179 30.895 29.762 -0.076 0.000 1.431 53 H HN 0.712 nan 8.280 nan 0.000 0.492 54 Y N 2.155 122.389 120.300 -0.111 0.000 2.362 54 Y HA 0.137 4.687 4.550 0.000 0.000 0.326 54 Y C 0.059 176.004 175.900 0.076 0.000 1.083 54 Y CA -1.290 56.816 58.100 0.010 0.000 1.073 54 Y CB 0.846 39.353 38.460 0.077 0.000 1.211 54 Y HN 0.679 nan 8.280 nan 0.000 0.433 55 K N 4.152 124.370 120.400 -0.303 0.000 3.035 55 K HA -0.221 4.099 4.320 -0.000 0.000 0.262 55 K C 0.867 177.425 176.600 -0.070 0.000 1.024 55 K CA 1.091 57.229 56.287 -0.249 0.000 0.748 55 K CB -1.577 30.723 32.500 -0.332 0.000 1.247 55 K HN 1.447 nan 8.250 nan 0.000 0.482 56 G N -0.582 108.204 108.800 -0.024 0.000 2.155 56 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 56 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 56 G C -0.141 174.791 174.900 0.052 0.000 0.983 56 G CA 0.574 45.678 45.100 0.006 0.000 0.676 56 G HN 0.288 nan 8.290 nan 0.000 0.528 57 Q N -0.215 119.639 119.800 0.089 0.000 2.266 57 Q HA 0.556 4.896 4.340 -0.000 0.000 0.261 57 Q C -0.093 175.953 176.000 0.077 0.000 0.985 57 Q CA -0.580 55.310 55.803 0.146 0.000 0.873 57 Q CB 1.947 30.849 28.738 0.273 0.000 1.306 57 Q HN 0.439 nan 8.270 nan 0.000 0.447 58 K N 2.655 123.114 120.400 0.098 0.000 2.274 58 K HA 0.568 4.888 4.320 -0.000 0.000 0.262 58 K C -1.443 175.192 176.600 0.059 0.000 0.961 58 K CA -0.368 55.911 56.287 -0.014 0.000 0.833 58 K CB 0.596 33.146 32.500 0.084 0.000 1.102 58 K HN 0.500 nan 8.250 nan 0.000 0.436 59 F N 1.838 121.774 119.950 -0.023 0.000 2.688 59 F HA 0.372 4.899 4.527 -0.000 0.000 0.308 59 F C -1.655 174.106 175.800 -0.065 0.000 1.117 59 F CA -1.326 56.653 58.000 -0.035 0.000 0.976 59 F CB 0.523 39.512 39.000 -0.019 0.000 1.291 59 F HN 0.209 nan 8.300 nan 0.000 0.439 60 L N 1.987 123.336 121.223 0.210 0.000 2.439 60 L HA 0.577 4.916 4.340 -0.000 0.000 0.261 60 L C -0.172 176.796 176.870 0.164 0.000 1.153 60 L CA -0.794 54.112 54.840 0.110 0.000 0.808 60 L CB 1.345 43.440 42.059 0.060 0.000 1.126 60 L HN 0.937 nan 8.230 nan 0.000 0.460 61 C N 2.725 122.070 119.300 0.075 0.000 2.381 61 C HA 0.753 5.213 4.460 -0.000 0.000 0.328 61 C C -0.453 174.545 174.990 0.014 0.000 1.190 61 C CA -0.299 58.750 59.018 0.053 0.000 1.369 61 C CB 0.467 28.223 27.740 0.026 0.000 2.029 61 C HN 0.544 nan 8.230 nan 0.000 0.448 62 V N 5.761 125.695 119.914 0.033 0.000 2.735 62 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 62 V C 0.195 176.313 176.094 0.039 0.000 1.061 62 V CA -0.410 61.918 62.300 0.047 0.000 0.913 62 V CB 2.335 34.214 31.823 0.093 0.000 1.005 62 V HN 0.946 nan 8.190 nan 0.000 0.428 63 S N 1.400 117.118 115.700 0.030 0.000 2.562 63 S HA 0.409 4.879 4.470 -0.000 0.000 0.275 63 S C 0.494 175.179 174.600 0.142 0.000 1.281 63 S CA -0.364 57.817 58.200 -0.033 0.000 1.045 63 S CB 0.498 63.663 63.200 -0.059 0.000 0.962 63 S HN 1.039 nan 8.310 nan 0.000 0.503 64 H N 0.444 119.616 119.070 0.171 0.000 2.986 64 H HA 0.445 5.001 4.556 -0.000 0.000 0.267 64 H C 0.876 176.267 175.328 0.104 0.000 1.072 64 H CA -0.422 55.737 56.048 0.186 0.000 1.202 64 H CB -0.167 29.611 29.762 0.028 0.000 1.535 64 H HN 1.076 nan 8.280 nan 0.000 0.522 65 G N 1.230 110.132 108.800 0.170 0.000 2.781 65 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.683 65 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.683 65 G C -0.693 174.305 174.900 0.164 0.000 1.390 65 G CA -0.320 44.822 45.100 0.069 0.000 0.850 65 G HN 0.268 nan 8.290 nan 0.000 0.557 66 V N 1.762 121.697 119.914 0.034 0.000 2.530 66 V HA 0.666 4.786 4.120 -0.000 0.000 0.282 66 V C 1.261 177.349 176.094 -0.010 0.000 1.048 66 V CA 1.469 63.776 62.300 0.012 0.000 0.997 66 V CB 0.365 32.152 31.823 -0.060 0.000 0.987 66 V HN 2.735 nan 8.190 nan 0.000 0.477 67 G N 3.794 112.587 108.800 -0.013 0.000 2.784 67 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 67 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 67 G C 0.508 175.366 174.900 -0.068 0.000 1.156 67 G CA -0.036 45.046 45.100 -0.030 0.000 0.757 67 G HN 1.224 nan 8.290 nan 0.000 0.642 68 S N 0.769 116.439 115.700 -0.050 0.000 2.359 68 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 68 S C 2.783 177.331 174.600 -0.088 0.000 1.035 68 S CA 2.227 60.387 58.200 -0.067 0.000 1.018 68 S CB -0.473 62.722 63.200 -0.008 0.000 0.876 68 S HN 2.296 nan 8.310 nan 0.000 0.448 69 A N 2.023 124.812 122.820 -0.052 0.000 1.902 69 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 69 A C 2.419 179.959 177.584 -0.072 0.000 1.181 69 A CA 1.709 53.716 52.037 -0.050 0.000 0.623 69 A CB -1.760 17.224 19.000 -0.027 0.000 0.818 69 A HN 0.671 nan 8.150 nan 0.000 0.443 70 G N -0.476 108.285 108.800 -0.065 0.000 2.402 70 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 70 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 70 G C 1.793 176.657 174.900 -0.060 0.000 1.162 70 G CA 1.523 46.611 45.100 -0.021 0.000 0.777 70 G HN 0.997 nan 8.290 nan 0.000 0.539 71 C N 0.359 119.508 119.300 -0.251 0.000 2.432 71 C HA 0.455 4.914 4.460 -0.000 0.000 0.280 71 C C 3.157 177.582 174.990 -0.943 0.000 1.353 71 C CA 0.633 59.240 59.018 -0.684 0.000 1.766 71 C CB -1.039 26.052 27.740 -1.082 0.000 1.924 71 C HN 0.481 nan 8.230 nan 0.000 0.509 72 A N 1.351 123.889 122.820 -0.469 0.000 1.933 72 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 72 A C 2.417 179.899 177.584 -0.170 0.000 1.175 72 A CA 2.206 54.097 52.037 -0.242 0.000 0.628 72 A CB -0.825 18.119 19.000 -0.095 0.000 0.814 72 A HN 0.535 nan 8.150 nan 0.000 0.444 73 V N -0.896 118.911 119.914 -0.178 0.000 2.295 73 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 73 V C 2.710 178.674 176.094 -0.215 0.000 1.049 73 V CA 1.907 64.119 62.300 -0.146 0.000 1.024 73 V CB -1.292 30.439 31.823 -0.153 0.000 0.648 73 V HN 0.827 nan 8.190 nan 0.000 0.447 74 C N 0.072 119.153 119.300 -0.364 0.000 2.436 74 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 74 C C 2.618 177.619 174.990 0.018 0.000 1.241 74 C CA 1.214 60.043 59.018 -0.314 0.000 1.721 74 C CB -1.263 26.308 27.740 -0.282 0.000 2.043 74 C HN 0.579 nan 8.230 nan 0.000 0.472 75 F N 0.720 120.633 119.950 -0.061 0.000 2.161 75 F HA -0.120 4.407 4.527 0.000 0.000 0.300 75 F C 2.766 178.539 175.800 -0.044 0.000 1.089 75 F CA 1.233 59.207 58.000 -0.043 0.000 1.282 75 F CB -0.442 38.532 39.000 -0.043 0.000 1.010 75 F HN 0.329 nan 8.300 nan 0.000 0.485 76 E N 0.700 120.980 120.200 0.133 0.000 2.072 76 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 76 E C 1.947 178.567 176.600 0.034 0.000 0.985 76 E CA 0.944 57.382 56.400 0.062 0.000 0.801 76 E CB -0.395 29.322 29.700 0.029 0.000 0.750 76 E HN 0.548 nan 8.360 nan 0.000 0.452 77 E N 0.588 120.797 120.200 0.014 0.000 2.110 77 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 77 E C 2.297 178.902 176.600 0.009 0.000 0.988 77 E CA 0.647 57.046 56.400 -0.002 0.000 0.804 77 E CB -0.028 29.652 29.700 -0.033 0.000 0.745 77 E HN 0.183 nan 8.360 nan 0.000 0.458 78 L N -0.035 121.206 121.223 0.031 0.000 2.044 78 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 78 L C 2.605 179.482 176.870 0.012 0.000 1.075 78 L CA 0.694 55.551 54.840 0.028 0.000 0.747 78 L CB -0.309 41.784 42.059 0.056 0.000 0.903 78 L HN 0.291 nan 8.230 nan 0.000 0.435 79 C N -0.456 118.855 119.300 0.019 0.000 2.440 79 C HA -0.141 4.319 4.460 -0.000 0.000 0.278 79 C C 2.563 177.554 174.990 0.001 0.000 1.295 79 C CA 0.530 59.548 59.018 0.001 0.000 1.738 79 C CB -0.792 26.951 27.740 0.005 0.000 1.987 79 C HN 0.516 nan 8.230 nan 0.000 0.492 80 Q N 0.431 120.235 119.800 0.007 0.000 2.444 80 Q HA 0.074 4.414 4.340 -0.000 0.000 0.206 80 Q C 0.186 176.187 176.000 0.001 0.000 0.948 80 Q CA 0.491 56.296 55.803 0.003 0.000 0.946 80 Q CB 0.014 28.754 28.738 0.003 0.000 1.027 80 Q HN 0.679 nan 8.270 nan 0.000 0.513 81 N N -0.973 117.728 118.700 0.001 0.000 2.536 81 N HA 0.156 4.896 4.740 -0.000 0.000 0.286 81 N C 0.203 175.714 175.510 0.002 0.000 1.577 81 N CA 0.647 53.698 53.050 0.001 0.000 0.883 81 N CB 1.800 40.287 38.487 -0.000 0.000 1.390 81 N HN 0.290 nan 8.380 nan 0.000 0.491 82 G N 0.688 109.487 108.800 -0.000 0.000 2.612 82 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.200 82 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.200 82 G C 0.310 175.196 174.900 -0.023 0.000 1.053 82 G CA -0.149 44.949 45.100 -0.003 0.000 0.707 82 G HN 0.539 nan 8.290 nan 0.000 0.497 83 A N 0.631 123.431 122.820 -0.033 0.000 2.603 83 A HA 0.465 4.785 4.320 -0.000 0.000 0.235 83 A C 1.317 178.841 177.584 -0.099 0.000 1.035 83 A CA 1.631 53.625 52.037 -0.070 0.000 0.755 83 A CB 0.284 19.249 19.000 -0.058 0.000 0.954 83 A HN 0.361 nan 8.150 nan 0.000 0.511 84 K N 0.775 121.060 120.400 -0.191 0.000 2.474 84 K HA 0.276 4.596 4.320 -0.000 0.000 0.204 84 K C -0.575 175.862 176.600 -0.271 0.000 1.220 84 K CA 0.541 56.693 56.287 -0.226 0.000 0.966 84 K CB 0.890 33.165 32.500 -0.374 0.000 1.049 84 K HN 0.467 nan 8.250 nan 0.000 0.554 85 V N 2.447 122.171 119.914 -0.317 0.000 2.668 85 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 85 V C -0.905 175.066 176.094 -0.205 0.000 1.071 85 V CA -0.728 61.419 62.300 -0.255 0.000 0.894 85 V CB 2.463 34.098 31.823 -0.313 0.000 1.008 85 V HN 0.002 nan 8.190 nan 0.000 0.425 86 I N 5.733 126.193 120.570 -0.183 0.000 2.478 86 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 86 I C -0.906 175.102 176.117 -0.181 0.000 1.042 86 I CA -0.360 60.826 61.300 -0.190 0.000 1.067 86 I CB 2.071 39.920 38.000 -0.251 0.000 1.233 86 I HN 0.425 nan 8.210 nan 0.000 0.431 87 I N 6.048 126.527 120.570 -0.152 0.000 2.378 87 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 87 I C 0.018 176.089 176.117 -0.076 0.000 0.992 87 I CA -0.624 60.605 61.300 -0.118 0.000 1.154 87 I CB 1.790 39.714 38.000 -0.127 0.000 1.315 87 I HN 0.543 nan 8.210 nan 0.000 0.448 88 R N 5.759 126.233 120.500 -0.043 0.000 2.265 88 R HA 0.758 5.098 4.340 -0.000 0.000 0.319 88 R C -1.038 175.286 176.300 0.040 0.000 1.006 88 R CA -0.361 55.766 56.100 0.044 0.000 0.880 88 R CB 1.345 31.704 30.300 0.097 0.000 1.077 88 R HN 0.739 nan 8.270 nan 0.000 0.454 89 A N 3.248 126.094 122.820 0.044 0.000 2.311 89 A HA 0.725 5.045 4.320 -0.000 0.000 0.306 89 A C -0.539 177.068 177.584 0.038 0.000 1.189 89 A CA -0.256 51.793 52.037 0.021 0.000 0.791 89 A CB 1.614 20.605 19.000 -0.015 0.000 1.172 89 A HN 0.933 nan 8.150 nan 0.000 0.481 90 G N 0.346 109.177 108.800 0.051 0.000 2.706 90 G HA2 0.655 4.614 3.960 -0.000 0.000 0.307 90 G HA3 0.655 4.614 3.960 -0.000 0.000 0.307 90 G C -0.399 174.536 174.900 0.057 0.000 1.307 90 G CA 0.222 45.357 45.100 0.058 0.000 0.790 90 G HN 1.394 nan 8.290 nan 0.000 0.503 91 S N -1.999 113.743 115.700 0.070 0.000 2.722 91 S HA 0.822 5.292 4.470 -0.000 0.000 0.292 91 S C 0.110 174.770 174.600 0.101 0.000 1.135 91 S CA -0.047 58.201 58.200 0.080 0.000 1.003 91 S CB 1.020 64.273 63.200 0.088 0.000 1.067 91 S HN 2.110 nan 8.310 nan 0.000 0.546 92 C N -1.426 117.939 119.300 0.107 0.000 3.320 92 C HA 0.959 5.419 4.460 -0.000 0.000 0.335 92 C C 0.218 175.276 174.990 0.113 0.000 1.430 92 C CA -0.394 58.687 59.018 0.105 0.000 1.271 92 C CB 0.742 28.519 27.740 0.062 0.000 1.609 92 C HN 1.231 nan 8.230 nan 0.000 0.457 93 G N 0.219 109.062 108.800 0.072 0.000 2.441 93 G HA2 0.630 4.590 3.960 -0.000 0.000 0.334 93 G HA3 0.630 4.590 3.960 -0.000 0.000 0.334 93 G C -0.727 174.142 174.900 -0.053 0.000 1.161 93 G CA -0.044 45.076 45.100 0.034 0.000 0.935 93 G HN 1.478 nan 8.290 nan 0.000 0.488 94 S N 0.027 115.682 115.700 -0.074 0.000 2.499 94 S HA 0.341 4.810 4.470 -0.000 0.000 0.279 94 S C 0.887 175.412 174.600 -0.124 0.000 1.219 94 S CA -0.788 57.359 58.200 -0.089 0.000 1.062 94 S CB 0.696 63.858 63.200 -0.062 0.000 0.978 94 S HN 0.405 nan 8.310 nan 0.000 0.489 95 L N 3.436 124.622 121.223 -0.061 0.000 2.640 95 L HA 0.310 4.650 4.340 -0.000 0.000 0.230 95 L C 0.262 177.249 176.870 0.195 0.000 1.123 95 L CA 0.065 54.948 54.840 0.072 0.000 0.900 95 L CB 0.094 42.195 42.059 0.069 0.000 1.146 95 L HN 0.586 nan 8.230 nan 0.000 0.484 96 Q N 0.329 120.167 119.800 0.062 0.000 3.122 96 Q HA 0.221 4.561 4.340 -0.000 0.000 0.282 96 Q C -1.827 174.178 176.000 0.008 0.000 0.947 96 Q CA -1.565 54.256 55.803 0.030 0.000 0.812 96 Q CB 1.168 29.880 28.738 -0.044 0.000 1.333 96 Q HN 0.037 nan 8.270 nan 0.000 0.430 97 P HA -0.195 nan 4.420 nan 0.000 0.217 97 P C 0.315 177.633 177.300 0.029 0.000 1.151 97 P CA 1.292 64.427 63.100 0.059 0.000 0.849 97 P CB 0.499 32.266 31.700 0.111 0.000 0.787 98 D N -1.195 119.219 120.400 0.022 0.000 2.347 98 D HA -0.022 4.618 4.640 -0.000 0.000 0.215 98 D C 1.801 178.117 176.300 0.026 0.000 0.976 98 D CA 0.558 54.572 54.000 0.023 0.000 0.884 98 D CB 0.037 40.848 40.800 0.019 0.000 0.915 98 D HN 0.224 nan 8.370 nan 0.000 0.526 99 L N -0.582 120.640 121.223 -0.001 0.000 2.588 99 L HA 0.303 4.643 4.340 -0.000 0.000 0.194 99 L C 0.135 176.949 176.870 -0.094 0.000 1.070 99 L CA 0.371 55.213 54.840 0.003 0.000 0.852 99 L CB 0.532 42.590 42.059 -0.000 0.000 1.199 99 L HN -0.266 nan 8.230 nan 0.000 0.486 100 I N 1.604 122.006 120.570 -0.280 0.000 2.315 100 I HA 0.265 4.434 4.170 -0.000 0.000 0.291 100 I C -0.408 175.624 176.117 -0.141 0.000 1.006 100 I CA -0.241 60.798 61.300 -0.436 0.000 1.265 100 I CB 0.953 38.583 38.000 -0.617 0.000 1.387 100 I HN 0.160 nan 8.210 nan 0.000 0.475 101 K N 5.103 125.479 120.400 -0.040 0.000 2.378 101 K HA 0.607 4.927 4.320 -0.000 0.000 0.244 101 K C -0.661 175.963 176.600 0.039 0.000 1.039 101 K CA -1.221 55.077 56.287 0.019 0.000 0.863 101 K CB 1.473 34.002 32.500 0.049 0.000 1.326 101 K HN 0.360 nan 8.250 nan 0.000 0.460 102 R N 0.220 120.746 120.500 0.044 0.000 2.566 102 R HA -0.004 4.336 4.340 -0.000 0.000 0.273 102 R C 1.038 177.364 176.300 0.044 0.000 0.981 102 R CA 1.865 57.988 56.100 0.039 0.000 1.091 102 R CB -0.303 30.013 30.300 0.027 0.000 0.924 102 R HN 0.978 nan 8.270 nan 0.000 0.411 103 G N 1.690 110.513 108.800 0.039 0.000 2.317 103 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.227 103 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.227 103 G C -0.227 174.711 174.900 0.064 0.000 1.042 103 G CA 0.063 45.189 45.100 0.043 0.000 0.623 103 G HN 0.632 nan 8.290 nan 0.000 0.509 104 D N 1.113 121.573 120.400 0.101 0.000 2.423 104 D HA 0.424 5.064 4.640 -0.000 0.000 0.238 104 D C 0.877 177.268 176.300 0.152 0.000 1.142 104 D CA 0.453 54.559 54.000 0.176 0.000 0.884 104 D CB 0.835 41.812 40.800 0.296 0.000 1.199 104 D HN 0.444 nan 8.370 nan 0.000 0.438 105 I N 0.949 121.622 120.570 0.172 0.000 2.412 105 I HA 0.254 4.424 4.170 -0.000 0.000 0.296 105 I C -0.147 176.083 176.117 0.188 0.000 0.987 105 I CA -0.685 60.688 61.300 0.121 0.000 1.180 105 I CB 1.857 39.886 38.000 0.047 0.000 1.340 105 I HN 0.215 nan 8.210 nan 0.000 0.455 106 C N 7.569 126.952 119.300 0.139 0.000 2.482 106 C HA 0.583 5.042 4.460 -0.000 0.000 0.317 106 C C -0.359 174.691 174.990 0.101 0.000 1.197 106 C CA -0.492 58.621 59.018 0.158 0.000 1.432 106 C CB 0.413 28.236 27.740 0.137 0.000 2.062 106 C HN 0.653 nan 8.230 nan 0.000 0.471 107 I N 5.530 126.160 120.570 0.099 0.000 2.312 107 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 107 I C -0.061 176.177 176.117 0.201 0.000 1.008 107 I CA -0.102 61.246 61.300 0.079 0.000 1.226 107 I CB 0.876 38.843 38.000 -0.055 0.000 1.371 107 I HN 0.568 nan 8.210 nan 0.000 0.468 108 C N 5.433 124.845 119.300 0.187 0.000 2.319 108 C HA 0.239 4.699 4.460 -0.000 0.000 0.335 108 C C 1.593 176.693 174.990 0.184 0.000 1.274 108 C CA -0.726 58.398 59.018 0.177 0.000 1.806 108 C CB 0.699 28.490 27.740 0.085 0.000 2.329 108 C HN 0.811 nan 8.230 nan 0.000 0.524 109 N N 1.431 120.160 118.700 0.048 0.000 2.356 109 N HA 0.195 4.935 4.740 -0.000 0.000 0.178 109 N C -0.005 175.433 175.510 -0.121 0.000 1.075 109 N CA 0.324 53.265 53.050 -0.182 0.000 0.889 109 N CB 0.480 38.575 38.487 -0.654 0.000 0.999 109 N HN 0.748 nan 8.380 nan 0.000 0.464 110 A N -0.506 122.271 122.820 -0.073 0.000 2.599 110 A HA 0.844 5.164 4.320 -0.000 0.000 0.290 110 A C -1.682 175.870 177.584 -0.053 0.000 1.101 110 A CA -0.235 51.761 52.037 -0.069 0.000 0.674 110 A CB 1.218 20.164 19.000 -0.090 0.000 1.277 110 A HN 0.441 nan 8.150 nan 0.000 0.419 111 A N -0.455 122.329 122.820 -0.060 0.000 2.594 111 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 111 A C -1.215 176.310 177.584 -0.099 0.000 1.105 111 A CA -0.459 51.536 52.037 -0.070 0.000 0.694 111 A CB 1.076 20.052 19.000 -0.041 0.000 1.291 111 A HN 1.553 nan 8.150 nan 0.000 0.410 112 V N 1.498 121.319 119.914 -0.156 0.000 2.432 112 V HA 0.266 4.386 4.120 -0.000 0.000 0.275 112 V C 0.579 176.614 176.094 -0.098 0.000 1.043 112 V CA -0.278 61.892 62.300 -0.218 0.000 0.925 112 V CB 0.994 32.492 31.823 -0.542 0.000 0.985 112 V HN 0.801 nan 8.190 nan 0.000 0.466 113 R N 3.226 123.715 120.500 -0.018 0.000 4.556 113 R HA 0.121 4.461 4.340 -0.000 0.000 0.197 113 R C 0.476 176.889 176.300 0.188 0.000 1.791 113 R CA -0.006 56.136 56.100 0.070 0.000 1.526 113 R CB -0.082 30.234 30.300 0.027 0.000 1.410 113 R HN 0.703 nan 8.270 nan 0.000 0.826 114 E N 2.447 122.708 120.200 0.101 0.000 2.368 114 E HA -0.033 4.317 4.350 -0.000 0.000 0.283 114 E C -0.408 176.253 176.600 0.102 0.000 1.476 114 E CA -0.268 56.201 56.400 0.116 0.000 1.786 114 E CB 0.049 29.809 29.700 0.101 0.000 1.518 114 E HN 0.419 nan 8.360 nan 0.000 0.456 115 D N -0.888 119.601 120.400 0.147 0.000 2.758 115 D HA 0.197 4.837 4.640 -0.000 0.000 0.262 115 D C 0.685 177.081 176.300 0.160 0.000 1.113 115 D CA -0.653 53.419 54.000 0.120 0.000 1.114 115 D CB 0.859 41.721 40.800 0.102 0.000 1.363 115 D HN 0.042 nan 8.370 nan 0.000 0.617 116 R N -0.746 119.833 120.500 0.131 0.000 2.320 116 R HA 0.199 4.539 4.340 -0.000 0.000 0.193 116 R C 1.867 178.255 176.300 0.146 0.000 0.885 116 R CA 0.679 56.855 56.100 0.127 0.000 1.085 116 R CB -0.811 29.517 30.300 0.046 0.000 1.253 116 R HN 0.255 nan 8.270 nan 0.000 0.636 117 V N 1.272 121.237 119.914 0.085 0.000 2.392 117 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 117 V C 1.868 177.985 176.094 0.037 0.000 1.059 117 V CA 2.706 65.035 62.300 0.048 0.000 1.051 117 V CB -0.427 31.407 31.823 0.018 0.000 0.658 117 V HN 0.660 nan 8.190 nan 0.000 0.455 118 S N -0.997 114.725 115.700 0.037 0.000 2.382 118 S HA -0.277 4.193 4.470 -0.000 0.000 0.228 118 S C 1.784 176.312 174.600 -0.120 0.000 1.027 118 S CA 1.825 59.993 58.200 -0.053 0.000 0.991 118 S CB -0.834 62.313 63.200 -0.088 0.000 0.823 118 S HN 0.803 nan 8.310 nan 0.000 0.469 119 H N 1.243 120.313 119.070 0.001 0.000 2.462 119 H HA 0.278 4.834 4.556 0.000 0.000 0.292 119 H C 1.725 177.032 175.328 -0.034 0.000 1.049 119 H CA 1.358 57.404 56.048 -0.003 0.000 1.334 119 H CB -0.241 29.533 29.762 0.020 0.000 1.404 119 H HN 0.329 nan 8.280 nan 0.000 0.544 120 L N -0.399 120.866 121.223 0.070 0.000 2.554 120 L HA -0.053 4.287 4.340 -0.000 0.000 0.226 120 L C 1.071 177.914 176.870 -0.044 0.000 1.137 120 L CA 0.043 54.892 54.840 0.014 0.000 0.863 120 L CB 0.131 42.201 42.059 0.019 0.000 0.985 120 L HN 0.249 nan 8.230 nan 0.000 0.451 121 L N -0.990 120.188 121.223 -0.074 0.000 2.286 121 L HA 0.315 4.655 4.340 -0.000 0.000 0.203 121 L C 0.261 177.002 176.870 -0.216 0.000 1.068 121 L CA 0.915 55.681 54.840 -0.123 0.000 0.811 121 L CB 0.369 42.364 42.059 -0.106 0.000 0.989 121 L HN 0.040 nan 8.230 nan 0.000 0.467 122 I N -2.408 118.011 120.570 -0.251 0.000 3.004 122 I HA 0.289 4.459 4.170 -0.000 0.000 0.305 122 I C -0.441 175.512 176.117 -0.273 0.000 1.312 122 I CA -0.717 60.358 61.300 -0.375 0.000 0.992 122 I CB 1.381 39.085 38.000 -0.494 0.000 1.282 122 I HN 0.065 nan 8.210 nan 0.000 0.449 123 H N 4.169 123.212 119.070 -0.045 0.000 3.016 123 H HA 0.086 4.642 4.556 -0.000 0.000 0.345 123 H C 1.135 176.496 175.328 0.055 0.000 1.066 123 H CA 0.958 57.028 56.048 0.037 0.000 1.390 123 H CB 0.385 30.180 29.762 0.054 0.000 1.344 123 H HN 0.868 nan 8.280 nan 0.000 0.605 124 G N 2.053 111.004 108.800 0.251 0.000 2.450 124 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 124 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 124 G C 1.094 176.095 174.900 0.167 0.000 1.130 124 G CA 0.532 45.754 45.100 0.203 0.000 0.760 124 G HN 0.558 nan 8.290 nan 0.000 0.557 125 D N -0.351 120.158 120.400 0.182 0.000 2.309 125 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 125 D C 0.684 177.068 176.300 0.139 0.000 0.968 125 D CA 0.068 54.149 54.000 0.135 0.000 0.882 125 D CB -0.138 40.727 40.800 0.108 0.000 0.918 125 D HN 0.274 nan 8.370 nan 0.000 0.503 126 F N 2.736 122.702 119.950 0.026 0.000 2.529 126 F HA 0.148 4.675 4.527 -0.000 0.000 0.365 126 F C -1.780 174.004 175.800 -0.026 0.000 1.102 126 F CA -1.886 56.114 58.000 0.000 0.000 1.271 126 F CB 0.550 39.544 39.000 -0.009 0.000 1.120 126 F HN -0.162 nan 8.300 nan 0.000 0.579 127 P HA 0.244 nan 4.420 nan 0.000 0.282 127 P C -1.685 175.530 177.300 -0.142 0.000 1.249 127 P CA -0.543 62.410 63.100 -0.246 0.000 0.806 127 P CB 1.386 32.906 31.700 -0.300 0.000 0.984 128 A N 3.089 125.876 122.820 -0.056 0.000 2.391 128 A HA 0.493 4.813 4.320 -0.000 0.000 0.316 128 A C -0.372 177.180 177.584 -0.054 0.000 1.381 128 A CA -0.518 51.510 52.037 -0.015 0.000 0.998 128 A CB -0.155 18.836 19.000 -0.014 0.000 1.147 128 A HN 0.458 nan 8.150 nan 0.000 0.545 129 V N 2.980 122.861 119.914 -0.055 0.000 2.841 129 V HA 0.805 4.925 4.120 -0.000 0.000 0.310 129 V C 0.548 176.618 176.094 -0.041 0.000 1.090 129 V CA 0.217 62.476 62.300 -0.070 0.000 0.930 129 V CB 1.992 33.751 31.823 -0.106 0.000 1.014 129 V HN 1.124 nan 8.190 nan 0.000 0.425 130 G N 2.958 111.732 108.800 -0.043 0.000 2.580 130 G HA2 0.288 4.248 3.960 -0.000 0.000 0.278 130 G HA3 0.288 4.248 3.960 -0.000 0.000 0.278 130 G C -0.462 174.439 174.900 0.001 0.000 1.212 130 G CA -0.332 44.757 45.100 -0.018 0.000 0.939 130 G HN 0.820 nan 8.290 nan 0.000 0.513 131 D N 0.100 120.506 120.400 0.010 0.000 2.312 131 D HA 0.031 4.671 4.640 -0.000 0.000 0.252 131 D C 1.428 177.755 176.300 0.044 0.000 1.150 131 D CA -0.556 53.457 54.000 0.022 0.000 0.870 131 D CB 0.904 41.685 40.800 -0.031 0.000 1.153 131 D HN 0.166 nan 8.370 nan 0.000 0.457 132 F N 4.228 124.191 119.950 0.021 0.000 2.126 132 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 132 F C 1.432 177.306 175.800 0.122 0.000 1.096 132 F CA 1.187 59.224 58.000 0.060 0.000 1.255 132 F CB -0.299 38.714 39.000 0.021 0.000 0.997 132 F HN 0.242 nan 8.300 nan 0.000 0.479 133 D N 1.285 120.949 120.400 -1.228 0.000 2.104 133 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 133 D C 2.603 178.711 176.300 -0.319 0.000 0.994 133 D CA 2.062 55.480 54.000 -0.969 0.000 0.830 133 D CB -0.537 39.780 40.800 -0.804 0.000 0.959 133 D HN 0.351 nan 8.370 nan 0.000 0.452 134 V N 0.719 120.521 119.914 -0.187 0.000 2.295 134 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 134 V C 2.275 178.363 176.094 -0.009 0.000 1.049 134 V CA 1.479 63.731 62.300 -0.080 0.000 1.024 134 V CB -0.756 31.032 31.823 -0.058 0.000 0.648 134 V HN 0.178 nan 8.190 nan 0.000 0.447 135 Y N 1.532 121.789 120.300 -0.072 0.000 2.165 135 Y HA -0.304 4.246 4.550 -0.000 0.000 0.286 135 Y C 2.342 178.240 175.900 -0.003 0.000 1.155 135 Y CA 2.286 60.376 58.100 -0.016 0.000 1.164 135 Y CB -0.413 38.065 38.460 0.030 0.000 0.978 135 Y HN 0.420 nan 8.280 nan 0.000 0.513 136 D N -0.946 119.508 120.400 0.090 0.000 2.117 136 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 136 D C 2.275 178.535 176.300 -0.067 0.000 0.987 136 D CA 2.299 56.314 54.000 0.025 0.000 0.829 136 D CB -0.369 40.517 40.800 0.144 0.000 0.961 136 D HN 0.516 nan 8.370 nan 0.000 0.460 137 T N -1.499 113.012 114.554 -0.072 0.000 2.821 137 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 137 T C 2.306 176.954 174.700 -0.086 0.000 1.046 137 T CA 0.920 62.979 62.100 -0.069 0.000 1.139 137 T CB -0.709 68.119 68.868 -0.065 0.000 0.871 137 T HN 0.181 nan 8.240 nan 0.000 0.454 138 L N 1.149 122.304 121.223 -0.114 0.000 2.046 138 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 138 L C 3.031 179.812 176.870 -0.148 0.000 1.077 138 L CA 1.414 56.180 54.840 -0.123 0.000 0.747 138 L CB -0.660 41.321 42.059 -0.130 0.000 0.896 138 L HN 0.316 nan 8.230 nan 0.000 0.432 139 N N 0.116 118.681 118.700 -0.224 0.000 2.142 139 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 139 N C 1.779 177.216 175.510 -0.120 0.000 1.023 139 N CA 1.196 54.118 53.050 -0.214 0.000 0.852 139 N CB -0.054 38.246 38.487 -0.311 0.000 0.998 139 N HN 0.361 nan 8.380 nan 0.000 0.424 140 K N 0.331 120.676 120.400 -0.092 0.000 2.097 140 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 140 K C 2.241 178.815 176.600 -0.042 0.000 1.050 140 K CA 0.801 57.057 56.287 -0.052 0.000 0.938 140 K CB -0.078 32.402 32.500 -0.033 0.000 0.718 140 K HN 0.177 nan 8.250 nan 0.000 0.442 141 C N 0.549 119.821 119.300 -0.046 0.000 2.425 141 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 141 C C 2.873 177.844 174.990 -0.031 0.000 1.280 141 C CA 0.877 59.878 59.018 -0.028 0.000 1.744 141 C CB -0.819 26.907 27.740 -0.024 0.000 1.989 141 C HN 0.537 nan 8.230 nan 0.000 0.491 142 A N -0.180 122.609 122.820 -0.052 0.000 1.930 142 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 142 A C 2.081 179.637 177.584 -0.047 0.000 1.175 142 A CA 1.475 53.480 52.037 -0.054 0.000 0.627 142 A CB -0.547 18.409 19.000 -0.074 0.000 0.815 142 A HN 0.749 nan 8.150 nan 0.000 0.443 143 Q N -0.387 119.384 119.800 -0.048 0.000 2.020 143 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 143 Q C 2.005 177.990 176.000 -0.024 0.000 0.982 143 Q CA 1.789 57.569 55.803 -0.038 0.000 0.838 143 Q CB -0.245 28.472 28.738 -0.035 0.000 0.899 143 Q HN 0.779 nan 8.270 nan 0.000 0.423 144 E N 0.546 120.736 120.200 -0.018 0.000 2.110 144 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 144 E C 1.757 178.354 176.600 -0.004 0.000 0.988 144 E CA 0.824 57.219 56.400 -0.008 0.000 0.804 144 E CB -0.066 29.632 29.700 -0.003 0.000 0.745 144 E HN 0.324 nan 8.360 nan 0.000 0.458 145 L N 0.903 122.122 121.223 -0.006 0.000 2.599 145 L HA 0.032 4.372 4.340 -0.000 0.000 0.230 145 L C 0.025 176.891 176.870 -0.007 0.000 1.141 145 L CA -0.119 54.720 54.840 -0.001 0.000 0.877 145 L CB -0.350 41.708 42.059 -0.002 0.000 1.009 145 L HN 0.134 nan 8.230 nan 0.000 0.447 146 N N 0.088 118.780 118.700 -0.015 0.000 2.740 146 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 146 N C -0.582 174.912 175.510 -0.026 0.000 1.062 146 N CA 0.398 53.438 53.050 -0.018 0.000 0.704 146 N CB -1.378 37.105 38.487 -0.006 0.000 0.968 146 N HN 0.060 nan 8.380 nan 0.000 0.547 147 V N 1.959 121.849 119.914 -0.040 0.000 2.328 147 V HA 0.303 4.423 4.120 -0.000 0.000 0.278 147 V C -1.444 174.608 176.094 -0.070 0.000 1.021 147 V CA -1.221 61.046 62.300 -0.056 0.000 0.838 147 V CB 1.618 33.402 31.823 -0.065 0.000 0.999 147 V HN 0.053 nan 8.190 nan 0.000 0.447 148 P HA 0.301 nan 4.420 nan 0.000 0.269 148 P C -0.782 176.434 177.300 -0.140 0.000 1.209 148 P CA 0.190 63.215 63.100 -0.123 0.000 0.776 148 P CB 1.525 33.147 31.700 -0.130 0.000 0.876 149 V N -0.805 118.993 119.914 -0.194 0.000 3.120 149 V HA 0.572 4.692 4.120 -0.000 0.000 0.303 149 V C -0.895 175.069 176.094 -0.217 0.000 1.238 149 V CA -1.044 61.172 62.300 -0.141 0.000 1.008 149 V CB 1.513 33.301 31.823 -0.060 0.000 1.064 149 V HN 0.247 nan 8.190 nan 0.000 0.434 150 F N 1.462 121.416 119.950 0.006 0.000 2.408 150 F HA 0.691 5.218 4.527 -0.000 0.000 0.325 150 F C 0.771 176.593 175.800 0.037 0.000 1.082 150 F CA -0.286 57.728 58.000 0.024 0.000 1.032 150 F CB 1.518 40.537 39.000 0.031 0.000 1.259 150 F HN 0.608 nan 8.300 nan 0.000 0.503 151 N N -0.072 118.796 118.700 0.280 0.000 2.262 151 N HA 0.738 5.478 4.740 -0.000 0.000 0.295 151 N C -0.511 175.129 175.510 0.216 0.000 1.161 151 N CA -0.475 52.721 53.050 0.244 0.000 0.767 151 N CB 2.222 40.867 38.487 0.263 0.000 1.499 151 N HN 0.843 nan 8.380 nan 0.000 0.476 152 G N -0.031 108.879 108.800 0.183 0.000 2.341 152 G HA2 0.193 4.153 3.960 -0.000 0.000 0.293 152 G HA3 0.193 4.153 3.960 -0.000 0.000 0.293 152 G C -1.580 173.356 174.900 0.059 0.000 1.298 152 G CA -0.862 44.300 45.100 0.103 0.000 0.868 152 G HN 0.390 nan 8.290 nan 0.000 0.540 153 I N 1.134 121.717 120.570 0.021 0.000 2.428 153 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 153 I C 0.695 176.801 176.117 -0.018 0.000 1.019 153 I CA -0.342 60.951 61.300 -0.012 0.000 1.351 153 I CB 1.685 39.665 38.000 -0.034 0.000 1.412 153 I HN 0.417 nan 8.210 nan 0.000 0.513 154 S N 5.122 120.804 115.700 -0.030 0.000 2.509 154 S HA 0.509 4.979 4.470 -0.000 0.000 0.297 154 S C -0.627 173.924 174.600 -0.081 0.000 1.118 154 S CA -0.644 57.535 58.200 -0.035 0.000 1.074 154 S CB 1.389 64.585 63.200 -0.006 0.000 1.038 154 S HN 0.303 nan 8.310 nan 0.000 0.498 155 V N 4.830 124.690 119.914 -0.092 0.000 2.368 155 V HA 0.325 4.445 4.120 -0.000 0.000 0.266 155 V C 0.033 176.086 176.094 -0.067 0.000 1.045 155 V CA -0.351 61.862 62.300 -0.145 0.000 0.899 155 V CB 1.021 32.771 31.823 -0.122 0.000 1.006 155 V HN 0.923 nan 8.190 nan 0.000 0.470 156 S N 3.972 119.638 115.700 -0.057 0.000 2.464 156 S HA 0.311 4.781 4.470 -0.000 0.000 0.313 156 S C 0.157 174.765 174.600 0.013 0.000 1.078 156 S CA -0.169 58.028 58.200 -0.005 0.000 1.096 156 S CB 0.798 64.002 63.200 0.006 0.000 1.032 156 S HN 0.764 nan 8.310 nan 0.000 0.498 157 S N 1.649 117.366 115.700 0.028 0.000 2.472 157 S HA 0.305 4.775 4.470 -0.000 0.000 0.303 157 S C 0.316 174.951 174.600 0.059 0.000 1.099 157 S CA -0.742 57.486 58.200 0.048 0.000 1.077 157 S CB 0.941 64.170 63.200 0.048 0.000 1.031 157 S HN 0.485 nan 8.310 nan 0.000 0.487 158 D N 2.716 123.152 120.400 0.059 0.000 2.371 158 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 158 D C 0.349 176.693 176.300 0.075 0.000 0.986 158 D CA 0.779 54.814 54.000 0.058 0.000 0.899 158 D CB 0.007 40.836 40.800 0.048 0.000 0.902 158 D HN 0.528 nan 8.370 nan 0.000 0.530 159 M N 0.343 119.989 119.600 0.077 0.000 2.061 159 M HA 0.131 4.611 4.480 -0.000 0.000 0.346 159 M C -0.125 176.238 176.300 0.104 0.000 1.112 159 M CA -0.533 54.821 55.300 0.090 0.000 1.021 159 M CB 1.040 33.678 32.600 0.062 0.000 1.530 159 M HN -0.092 nan 8.290 nan 0.000 0.437 160 Y N 5.065 125.351 120.300 -0.023 0.000 2.266 160 Y HA 0.197 4.747 4.550 -0.000 0.000 0.294 160 Y C -0.683 175.163 175.900 -0.090 0.000 1.127 160 Y CA 1.083 59.120 58.100 -0.105 0.000 1.140 160 Y CB 0.436 38.746 38.460 -0.249 0.000 1.071 160 Y HN 0.582 nan 8.280 nan 0.000 0.525 161 Y N 3.719 124.151 120.300 0.220 0.000 2.434 161 Y HA 0.344 4.894 4.550 0.000 0.000 0.341 161 Y C -1.970 173.975 175.900 0.076 0.000 0.965 161 Y CA -2.847 55.334 58.100 0.135 0.000 1.205 161 Y CB 0.128 38.677 38.460 0.148 0.000 1.121 161 Y HN 0.085 nan 8.280 nan 0.000 0.507 162 P HA 0.127 nan 4.420 nan 0.000 0.276 162 P C -0.645 176.709 177.300 0.090 0.000 1.244 162 P CA -0.310 62.842 63.100 0.086 0.000 0.801 162 P CB 1.495 33.206 31.700 0.019 0.000 1.006 163 N N 0.620 119.356 118.700 0.061 0.000 2.671 163 N HA 0.172 4.912 4.740 -0.000 0.000 0.303 163 N C 0.398 175.928 175.510 0.032 0.000 1.277 163 N CA -0.504 52.575 53.050 0.047 0.000 0.933 163 N CB 1.251 39.762 38.487 0.039 0.000 1.190 163 N HN 0.367 nan 8.380 nan 0.000 0.600 164 K N 0.354 120.769 120.400 0.024 0.000 2.455 164 K HA 0.337 4.657 4.320 -0.000 0.000 0.206 164 K C 0.949 177.555 176.600 0.010 0.000 1.027 164 K CA 0.052 56.348 56.287 0.016 0.000 1.113 164 K CB 0.403 32.912 32.500 0.016 0.000 0.850 164 K HN 0.372 nan 8.250 nan 0.000 0.503 165 I N 0.611 121.187 120.570 0.011 0.000 2.499 165 I HA 0.057 4.227 4.170 -0.000 0.000 0.243 165 I C 0.515 176.634 176.117 0.003 0.000 1.085 165 I CA 0.096 61.400 61.300 0.006 0.000 1.422 165 I CB 0.271 38.275 38.000 0.008 0.000 1.165 165 I HN 0.087 nan 8.210 nan 0.000 0.440 166 I N 3.852 124.425 120.570 0.005 0.000 2.315 166 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 166 I C -1.943 174.174 176.117 -0.001 0.000 1.006 166 I CA -2.476 58.824 61.300 0.001 0.000 1.265 166 I CB -0.064 37.938 38.000 0.004 0.000 1.387 166 I HN 0.022 nan 8.210 nan 0.000 0.475 167 P HA 0.061 nan 4.420 nan 0.000 0.269 167 P C -0.078 177.213 177.300 -0.015 0.000 1.215 167 P CA -0.193 62.899 63.100 -0.013 0.000 0.780 167 P CB 0.962 32.648 31.700 -0.024 0.000 0.898 168 S N 1.207 116.901 115.700 -0.010 0.000 2.580 168 S HA 0.138 4.608 4.470 -0.000 0.000 0.274 168 S C 1.098 175.682 174.600 -0.026 0.000 1.329 168 S CA -0.534 57.661 58.200 -0.007 0.000 1.036 168 S CB 0.200 63.398 63.200 -0.003 0.000 0.919 168 S HN 0.343 nan 8.310 nan 0.000 0.515 169 R N 3.064 123.544 120.500 -0.033 0.000 2.317 169 R HA 0.235 4.575 4.340 -0.000 0.000 0.208 169 R C 1.562 177.794 176.300 -0.112 0.000 0.914 169 R CA 0.043 56.045 56.100 -0.164 0.000 1.060 169 R CB -0.187 29.966 30.300 -0.244 0.000 1.015 169 R HN 0.646 nan 8.270 nan 0.000 0.498 170 L N 0.643 121.910 121.223 0.072 0.000 2.042 170 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 170 L C 2.496 179.550 176.870 0.306 0.000 1.076 170 L CA 1.669 56.629 54.840 0.200 0.000 0.749 170 L CB -0.421 41.696 42.059 0.096 0.000 0.893 170 L HN 0.319 nan 8.230 nan 0.000 0.432 171 E N 0.204 120.520 120.200 0.192 0.000 2.110 171 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 171 E C 1.628 178.202 176.600 -0.043 0.000 0.988 171 E CA 1.409 57.806 56.400 -0.005 0.000 0.804 171 E CB 0.142 29.757 29.700 -0.141 0.000 0.745 171 E HN 0.412 nan 8.360 nan 0.000 0.458 172 D N -0.183 120.146 120.400 -0.118 0.000 2.097 172 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 172 D C 1.682 177.916 176.300 -0.111 0.000 0.989 172 D CA 1.211 55.096 54.000 -0.192 0.000 0.827 172 D CB -0.498 40.075 40.800 -0.378 0.000 0.966 172 D HN 0.420 nan 8.370 nan 0.000 0.456 173 Y N 0.443 120.767 120.300 0.040 0.000 2.352 173 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 173 Y C 2.743 178.673 175.900 0.049 0.000 1.136 173 Y CA 0.686 58.809 58.100 0.039 0.000 1.227 173 Y CB 0.030 38.512 38.460 0.037 0.000 0.991 173 Y HN -0.079 nan 8.280 nan 0.000 0.545 174 S N 0.485 116.316 115.700 0.218 0.000 2.368 174 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 174 S C 1.874 176.520 174.600 0.076 0.000 1.029 174 S CA 1.234 59.532 58.200 0.164 0.000 0.988 174 S CB -0.113 63.198 63.200 0.184 0.000 0.838 174 S HN 0.381 nan 8.310 nan 0.000 0.462 175 K N 0.799 121.221 120.400 0.036 0.000 2.148 175 K HA 0.096 4.416 4.320 -0.000 0.000 0.204 175 K C 2.005 178.626 176.600 0.034 0.000 1.050 175 K CA 1.041 57.332 56.287 0.008 0.000 0.942 175 K CB -0.258 32.227 32.500 -0.025 0.000 0.724 175 K HN 0.424 nan 8.250 nan 0.000 0.446 176 A N 1.334 124.197 122.820 0.072 0.000 2.235 176 A HA -0.039 4.281 4.320 -0.000 0.000 0.208 176 A C -0.002 177.629 177.584 0.078 0.000 1.172 176 A CA 0.211 52.301 52.037 0.088 0.000 0.786 176 A CB -0.186 18.911 19.000 0.161 0.000 0.804 176 A HN 0.400 nan 8.150 nan 0.000 0.479 177 N N -2.297 116.446 118.700 0.070 0.000 2.869 177 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 177 N C 0.157 175.699 175.510 0.054 0.000 1.104 177 N CA 0.865 53.948 53.050 0.055 0.000 0.760 177 N CB -1.854 36.658 38.487 0.042 0.000 1.108 177 N HN 0.764 nan 8.380 nan 0.000 0.555 178 A N -0.029 122.835 122.820 0.073 0.000 2.440 178 A HA 0.673 4.993 4.320 -0.000 0.000 0.251 178 A C 1.394 178.999 177.584 0.034 0.000 1.089 178 A CA 0.581 52.644 52.037 0.043 0.000 0.779 178 A CB 0.596 19.626 19.000 0.050 0.000 1.022 178 A HN 0.392 nan 8.150 nan 0.000 0.492 179 A N 2.505 125.332 122.820 0.010 0.000 1.887 179 A HA 0.451 4.771 4.320 -0.000 0.000 0.212 179 A C 0.842 178.403 177.584 -0.039 0.000 1.198 179 A CA 1.335 53.362 52.037 -0.016 0.000 0.628 179 A CB -0.150 18.845 19.000 -0.008 0.000 0.847 179 A HN 0.887 nan 8.150 nan 0.000 0.449 180 V N -1.814 118.084 119.914 -0.027 0.000 3.160 180 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 180 V C -1.180 174.891 176.094 -0.039 0.000 1.181 180 V CA -0.478 61.800 62.300 -0.037 0.000 1.047 180 V CB 2.105 33.919 31.823 -0.016 0.000 1.068 180 V HN 0.232 nan 8.190 nan 0.000 0.441 181 V N 2.313 122.199 119.914 -0.046 0.000 2.638 181 V HA 0.876 4.996 4.120 -0.000 0.000 0.306 181 V C -0.879 175.219 176.094 0.008 0.000 1.052 181 V CA -0.003 62.271 62.300 -0.043 0.000 0.885 181 V CB 1.755 33.514 31.823 -0.107 0.000 0.999 181 V HN 1.160 nan 8.190 nan 0.000 0.424 182 E N 5.530 125.748 120.200 0.029 0.000 2.296 182 E HA 0.553 4.903 4.350 -0.000 0.000 0.224 182 E C -0.454 176.187 176.600 0.069 0.000 0.949 182 E CA -0.660 55.783 56.400 0.072 0.000 0.879 182 E CB 1.252 30.999 29.700 0.077 0.000 1.922 182 E HN 0.407 nan 8.360 nan 0.000 0.437 183 M N -0.611 119.034 119.600 0.074 0.000 2.289 183 M HA 0.349 4.829 4.480 -0.000 0.000 0.335 183 M C -0.220 176.100 176.300 0.032 0.000 0.961 183 M CA 0.241 55.575 55.300 0.055 0.000 1.018 183 M CB 0.702 33.334 32.600 0.053 0.000 1.678 183 M HN 0.469 nan 8.290 nan 0.000 0.589 184 E N -0.346 119.877 120.200 0.039 0.000 2.603 184 E HA 0.135 4.485 4.350 -0.000 0.000 0.218 184 E C 1.259 177.906 176.600 0.078 0.000 0.878 184 E CA -0.079 56.333 56.400 0.020 0.000 1.348 184 E CB 0.333 29.968 29.700 -0.107 0.000 1.318 184 E HN 0.092 nan 8.360 nan 0.000 0.673 185 L N 1.417 122.676 121.223 0.060 0.000 2.012 185 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 185 L C 2.103 178.989 176.870 0.027 0.000 1.073 185 L CA 2.240 57.105 54.840 0.040 0.000 0.748 185 L CB -0.721 41.355 42.059 0.028 0.000 0.891 185 L HN 0.192 nan 8.230 nan 0.000 0.431 186 A N -1.918 120.916 122.820 0.024 0.000 1.908 186 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 186 A C 2.262 179.869 177.584 0.038 0.000 1.181 186 A CA 2.347 54.394 52.037 0.017 0.000 0.627 186 A CB -1.166 17.839 19.000 0.008 0.000 0.818 186 A HN 0.511 nan 8.150 nan 0.000 0.445 187 T N -0.025 114.571 114.554 0.070 0.000 2.788 187 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 187 T C 1.815 176.612 174.700 0.162 0.000 1.044 187 T CA 1.457 63.622 62.100 0.109 0.000 1.139 187 T CB -0.316 68.620 68.868 0.113 0.000 0.867 187 T HN 0.345 nan 8.240 nan 0.000 0.454 188 L N 0.742 122.051 121.223 0.144 0.000 2.027 188 L HA 0.104 4.444 4.340 -0.000 0.000 0.206 188 L C 2.280 179.087 176.870 -0.105 0.000 1.074 188 L CA 1.677 56.443 54.840 -0.122 0.000 0.745 188 L CB -0.643 41.157 42.059 -0.431 0.000 0.898 188 L HN 0.221 nan 8.230 nan 0.000 0.433 189 M N -1.668 117.904 119.600 -0.047 0.000 2.065 189 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 189 M C 2.110 178.426 176.300 0.027 0.000 1.069 189 M CA 1.939 57.226 55.300 -0.022 0.000 1.110 189 M CB -0.499 32.094 32.600 -0.010 0.000 1.328 189 M HN 0.162 nan 8.290 nan 0.000 0.405 190 V N 0.651 120.596 119.914 0.052 0.000 2.295 190 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 190 V C 2.211 178.329 176.094 0.039 0.000 1.049 190 V CA 1.850 64.202 62.300 0.086 0.000 1.024 190 V CB -0.587 31.268 31.823 0.052 0.000 0.648 190 V HN 0.441 nan 8.190 nan 0.000 0.447 191 I N 0.620 121.207 120.570 0.028 0.000 2.264 191 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 191 I C 2.574 178.691 176.117 0.000 0.000 1.111 191 I CA 1.668 62.980 61.300 0.020 0.000 1.382 191 I CB -0.938 37.108 38.000 0.077 0.000 1.060 191 I HN 0.427 nan 8.210 nan 0.000 0.418 192 G N 0.329 109.117 108.800 -0.019 0.000 2.459 192 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 192 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 192 G C 1.642 176.547 174.900 0.010 0.000 1.183 192 G CA 1.469 46.550 45.100 -0.032 0.000 0.776 192 G HN 0.280 nan 8.290 nan 0.000 0.552 193 T N 1.466 116.052 114.554 0.053 0.000 2.684 193 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 193 T C 2.427 177.171 174.700 0.074 0.000 1.036 193 T CA 1.025 63.190 62.100 0.108 0.000 1.148 193 T CB -0.237 68.784 68.868 0.255 0.000 0.863 193 T HN 0.139 nan 8.240 nan 0.000 0.436 194 L N 0.218 121.452 121.223 0.018 0.000 2.083 194 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 194 L C 2.596 179.453 176.870 -0.021 0.000 1.083 194 L CA 1.050 55.863 54.840 -0.045 0.000 0.752 194 L CB -0.346 41.652 42.059 -0.102 0.000 0.899 194 L HN 0.067 nan 8.230 nan 0.000 0.433 195 R N 0.345 120.840 120.500 -0.008 0.000 2.317 195 R HA 0.081 4.421 4.340 -0.000 0.000 0.208 195 R C 0.177 176.480 176.300 0.004 0.000 0.914 195 R CA -0.032 56.065 56.100 -0.005 0.000 1.060 195 R CB 0.033 30.330 30.300 -0.006 0.000 1.015 195 R HN 0.241 nan 8.270 nan 0.000 0.498 196 K N 0.244 120.653 120.400 0.015 0.000 3.161 196 K HA -0.109 4.211 4.320 -0.000 0.000 0.270 196 K C -0.992 175.618 176.600 0.016 0.000 1.115 196 K CA 0.354 56.656 56.287 0.025 0.000 0.789 196 K CB -1.428 31.090 32.500 0.029 0.000 1.256 196 K HN -0.069 nan 8.250 nan 0.000 0.492 197 V N 1.307 121.219 119.914 -0.003 0.000 2.487 197 V HA 0.203 4.323 4.120 -0.000 0.000 0.298 197 V C 0.258 176.329 176.094 -0.039 0.000 1.028 197 V CA -0.813 61.468 62.300 -0.031 0.000 0.860 197 V CB 1.789 33.577 31.823 -0.059 0.000 0.991 197 V HN 0.125 nan 8.190 nan 0.000 0.427 198 K N 3.100 123.475 120.400 -0.042 0.000 2.322 198 K HA 0.490 4.810 4.320 -0.000 0.000 0.283 198 K C 0.277 176.827 176.600 -0.083 0.000 1.042 198 K CA -0.135 56.126 56.287 -0.045 0.000 0.958 198 K CB 0.911 33.392 32.500 -0.030 0.000 0.984 198 K HN 0.887 nan 8.250 nan 0.000 0.473 199 T N -1.158 113.352 114.554 -0.074 0.000 2.907 199 T HA 0.817 5.167 4.350 -0.000 0.000 0.290 199 T C 0.050 174.712 174.700 -0.062 0.000 1.066 199 T CA -0.878 61.163 62.100 -0.099 0.000 1.012 199 T CB 2.163 70.956 68.868 -0.125 0.000 1.184 199 T HN 0.648 nan 8.240 nan 0.000 0.522 200 G N -1.530 107.231 108.800 -0.066 0.000 2.576 200 G HA2 0.684 4.644 3.960 -0.000 0.000 0.290 200 G HA3 0.684 4.644 3.960 -0.000 0.000 0.290 200 G C -0.917 173.972 174.900 -0.019 0.000 1.442 200 G CA -0.437 44.654 45.100 -0.014 0.000 0.792 200 G HN 1.228 nan 8.290 nan 0.000 0.491 201 G N -0.820 107.993 108.800 0.022 0.000 2.753 201 G HA2 0.627 4.586 3.960 -0.000 0.000 0.297 201 G HA3 0.627 4.586 3.960 -0.000 0.000 0.297 201 G C -1.644 173.277 174.900 0.036 0.000 1.430 201 G CA -0.485 44.629 45.100 0.022 0.000 1.040 201 G HN 1.002 nan 8.290 nan 0.000 0.530 202 I N 1.776 122.360 120.570 0.022 0.000 2.498 202 I HA 0.751 4.921 4.170 -0.000 0.000 0.290 202 I C -1.296 174.839 176.117 0.031 0.000 1.032 202 I CA -1.228 60.084 61.300 0.020 0.000 1.073 202 I CB 1.669 39.663 38.000 -0.009 0.000 1.251 202 I HN 0.374 nan 8.210 nan 0.000 0.426 203 L N 7.634 128.883 121.223 0.043 0.000 2.371 203 L HA 0.600 4.940 4.340 -0.000 0.000 0.262 203 L C -0.906 175.993 176.870 0.049 0.000 1.006 203 L CA -0.736 54.133 54.840 0.048 0.000 0.818 203 L CB 2.407 44.500 42.059 0.057 0.000 1.354 203 L HN 0.546 nan 8.230 nan 0.000 0.415 204 I N 1.508 122.105 120.570 0.045 0.000 2.404 204 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 204 I C -0.584 175.564 176.117 0.051 0.000 0.992 204 I CA -0.781 60.544 61.300 0.043 0.000 1.149 204 I CB 1.793 39.808 38.000 0.025 0.000 1.315 204 I HN 0.258 nan 8.210 nan 0.000 0.446 205 V N 7.267 127.212 119.914 0.051 0.000 2.508 205 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 205 V C 0.440 176.567 176.094 0.055 0.000 1.041 205 V CA -0.006 62.327 62.300 0.053 0.000 1.016 205 V CB 0.916 32.759 31.823 0.034 0.000 0.984 205 V HN 0.888 nan 8.190 nan 0.000 0.478 206 D N 2.051 122.505 120.400 0.090 0.000 2.431 206 D HA 0.418 5.058 4.640 -0.000 0.000 0.213 206 D C 0.480 176.850 176.300 0.117 0.000 1.130 206 D CA 0.560 54.594 54.000 0.057 0.000 0.834 206 D CB 0.978 41.816 40.800 0.065 0.000 0.985 206 D HN 0.792 nan 8.370 nan 0.000 0.504 207 G N -1.102 107.808 108.800 0.183 0.000 2.356 207 G HA2 0.279 4.239 3.960 -0.000 0.000 0.288 207 G HA3 0.279 4.239 3.960 -0.000 0.000 0.288 207 G C -1.810 173.217 174.900 0.212 0.000 1.302 207 G CA -0.436 44.821 45.100 0.261 0.000 0.887 207 G HN 0.379 nan 8.290 nan 0.000 0.521 208 C N 2.346 121.764 119.300 0.197 0.000 2.383 208 C HA 0.742 5.202 4.460 -0.000 0.000 0.330 208 C C -0.904 173.885 174.990 -0.335 0.000 1.168 208 C CA -1.347 57.641 59.018 -0.050 0.000 1.374 208 C CB 1.349 29.096 27.740 0.012 0.000 2.014 208 C HN 0.604 nan 8.230 nan 0.000 0.439 209 P HA -0.134 nan 4.420 nan 0.000 0.220 209 P C 1.211 177.990 177.300 -0.869 0.000 1.144 209 P CA 1.604 63.720 63.100 -1.640 0.000 0.800 209 P CB -0.064 30.699 31.700 -1.562 0.000 0.772 210 F N 0.337 120.070 119.950 -0.362 0.000 2.502 210 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 210 F C 1.838 177.578 175.800 -0.100 0.000 1.111 210 F CA 0.540 58.422 58.000 -0.197 0.000 1.445 210 F CB -0.244 38.679 39.000 -0.128 0.000 1.081 210 F HN -0.123 nan 8.300 nan 0.000 0.558 211 K N -1.249 119.201 120.400 0.084 0.000 2.676 211 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 211 K C 0.461 177.218 176.600 0.262 0.000 1.084 211 K CA -0.346 56.033 56.287 0.153 0.000 1.057 211 K CB 0.081 32.671 32.500 0.150 0.000 0.791 211 K HN 0.097 nan 8.250 nan 0.000 0.484 212 W N 2.328 123.648 121.300 0.034 0.000 2.402 212 W HA -0.129 4.530 4.660 -0.000 0.000 0.286 212 W C 1.417 177.960 176.519 0.039 0.000 1.221 212 W CA 1.240 58.599 57.345 0.023 0.000 1.257 212 W CB -0.413 29.014 29.460 -0.056 0.000 1.120 212 W HN 0.308 nan 8.180 nan 0.000 0.551 213 D N -0.600 119.957 120.400 0.261 0.000 2.378 213 D HA -0.146 4.494 4.640 -0.000 0.000 0.227 213 D C 0.974 177.351 176.300 0.129 0.000 1.012 213 D CA 0.910 55.007 54.000 0.162 0.000 0.905 213 D CB -0.708 40.165 40.800 0.122 0.000 0.895 213 D HN 0.261 nan 8.370 nan 0.000 0.532 214 E N -0.788 119.501 120.200 0.149 0.000 2.498 214 E HA 0.296 4.646 4.350 -0.000 0.000 0.203 214 E C 0.974 177.647 176.600 0.123 0.000 1.013 214 E CA 0.230 56.701 56.400 0.117 0.000 0.927 214 E CB 0.638 30.404 29.700 0.110 0.000 1.012 214 E HN 0.351 nan 8.360 nan 0.000 0.482 215 G N 2.504 111.398 108.800 0.156 0.000 2.141 215 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 215 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 215 G C 0.115 175.126 174.900 0.185 0.000 0.982 215 G CA 0.176 45.367 45.100 0.151 0.000 0.662 215 G HN 0.267 nan 8.290 nan 0.000 0.527 216 D N 0.036 120.578 120.400 0.236 0.000 2.745 216 D HA 0.421 5.061 4.640 -0.000 0.000 0.229 216 D C -0.354 176.168 176.300 0.370 0.000 1.088 216 D CA -0.099 54.047 54.000 0.244 0.000 1.054 216 D CB -0.880 40.053 40.800 0.223 0.000 1.132 216 D HN 0.334 nan 8.370 nan 0.000 0.464 217 F N 1.380 121.389 119.950 0.099 0.000 2.722 217 F HA 0.250 4.777 4.527 -0.000 0.000 0.336 217 F C -1.695 174.110 175.800 0.009 0.000 1.216 217 F CA -1.017 57.010 58.000 0.045 0.000 1.065 217 F CB 1.224 40.134 39.000 -0.149 0.000 1.325 217 F HN -0.229 nan 8.300 nan 0.000 0.524 218 D N 5.925 125.871 120.400 -0.757 0.000 2.280 218 D HA 0.226 4.866 4.640 -0.000 0.000 0.236 218 D C 0.652 176.345 176.300 -1.011 0.000 1.082 218 D CA -0.239 53.372 54.000 -0.649 0.000 0.834 218 D CB 1.372 41.993 40.800 -0.297 0.000 1.100 218 D HN 0.568 nan 8.370 nan 0.000 0.486 219 N N 1.571 119.829 118.700 -0.736 0.000 2.289 219 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 219 N C -0.007 175.363 175.510 -0.234 0.000 1.016 219 N CA 0.799 53.600 53.050 -0.416 0.000 0.872 219 N CB 0.268 38.694 38.487 -0.103 0.000 0.973 219 N HN 0.431 nan 8.380 nan 0.000 0.433 220 N N 1.016 119.592 118.700 -0.207 0.000 2.399 220 N HA 0.284 5.024 4.740 -0.000 0.000 0.295 220 N C -0.353 175.088 175.510 -0.115 0.000 1.048 220 N CA -0.303 52.676 53.050 -0.118 0.000 0.886 220 N CB 2.141 40.581 38.487 -0.079 0.000 1.185 220 N HN -0.012 nan 8.380 nan 0.000 0.487 221 L N 1.333 122.514 121.223 -0.071 0.000 2.326 221 L HA 0.271 4.611 4.340 -0.000 0.000 0.278 221 L C 0.402 177.256 176.870 -0.026 0.000 1.092 221 L CA -1.025 53.786 54.840 -0.048 0.000 0.810 221 L CB 0.947 42.990 42.059 -0.028 0.000 1.153 221 L HN 0.159 nan 8.230 nan 0.000 0.439 222 V N 5.162 125.067 119.914 -0.014 0.000 2.539 222 V HA -0.095 4.025 4.120 -0.000 0.000 0.294 222 V C -1.228 174.880 176.094 0.023 0.000 0.994 222 V CA -0.541 61.764 62.300 0.009 0.000 1.169 222 V CB 0.111 31.948 31.823 0.023 0.000 0.898 222 V HN 0.741 nan 8.190 nan 0.000 0.471 223 P HA -0.230 nan 4.420 nan 0.000 0.213 223 P C 1.727 179.081 177.300 0.090 0.000 1.176 223 P CA 1.719 64.847 63.100 0.047 0.000 0.919 223 P CB -0.028 31.698 31.700 0.044 0.000 0.791 224 H N -0.877 118.192 119.070 -0.001 0.000 2.319 224 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 224 H C 2.055 177.386 175.328 0.004 0.000 1.092 224 H CA 1.243 57.292 56.048 0.003 0.000 1.302 224 H CB -0.024 29.741 29.762 0.005 0.000 1.373 224 H HN 0.020 nan 8.280 nan 0.000 0.497 225 Q N 0.567 120.345 119.800 -0.036 0.000 2.096 225 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 225 Q C 2.584 178.537 176.000 -0.078 0.000 0.982 225 Q CA 1.055 56.800 55.803 -0.096 0.000 0.850 225 Q CB -0.622 28.104 28.738 -0.020 0.000 0.901 225 Q HN 0.419 nan 8.270 nan 0.000 0.422 226 L N 1.168 122.371 121.223 -0.034 0.000 2.046 226 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 226 L C 2.223 179.070 176.870 -0.037 0.000 1.077 226 L CA 2.009 56.832 54.840 -0.027 0.000 0.747 226 L CB -0.568 41.483 42.059 -0.013 0.000 0.896 226 L HN 0.264 nan 8.230 nan 0.000 0.432 227 E N -0.800 119.382 120.200 -0.031 0.000 2.077 227 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 227 E C 1.815 178.381 176.600 -0.056 0.000 0.989 227 E CA 1.349 57.737 56.400 -0.020 0.000 0.800 227 E CB -0.024 29.700 29.700 0.040 0.000 0.746 227 E HN 0.555 nan 8.360 nan 0.000 0.452 228 N N 0.455 119.078 118.700 -0.129 0.000 2.142 228 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 228 N C 1.801 177.263 175.510 -0.080 0.000 1.023 228 N CA 1.207 54.176 53.050 -0.134 0.000 0.852 228 N CB -0.339 38.007 38.487 -0.235 0.000 0.998 228 N HN 0.285 nan 8.380 nan 0.000 0.424 229 M N 0.417 119.974 119.600 -0.071 0.000 2.117 229 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 229 M C 1.714 177.985 176.300 -0.048 0.000 1.065 229 M CA 1.372 56.643 55.300 -0.049 0.000 1.114 229 M CB -0.038 32.542 32.600 -0.034 0.000 1.361 229 M HN 0.033 nan 8.290 nan 0.000 0.408 230 I N -0.115 120.424 120.570 -0.050 0.000 2.361 230 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 230 I C 2.263 178.338 176.117 -0.070 0.000 1.133 230 I CA 1.172 62.435 61.300 -0.062 0.000 1.413 230 I CB -0.432 37.531 38.000 -0.062 0.000 1.073 230 I HN 0.318 nan 8.210 nan 0.000 0.424 231 K N 0.934 121.307 120.400 -0.045 0.000 2.026 231 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 231 K C 2.099 178.701 176.600 0.004 0.000 1.048 231 K CA 1.420 57.702 56.287 -0.008 0.000 0.929 231 K CB -0.109 32.401 32.500 0.017 0.000 0.713 231 K HN 0.273 nan 8.250 nan 0.000 0.439 232 I N 0.788 121.346 120.570 -0.020 0.000 2.179 232 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 232 I C 2.506 178.599 176.117 -0.039 0.000 1.088 232 I CA 1.159 62.444 61.300 -0.025 0.000 1.357 232 I CB -0.416 37.559 38.000 -0.042 0.000 1.051 232 I HN 0.159 nan 8.210 nan 0.000 0.409 233 A N 1.078 123.862 122.820 -0.059 0.000 1.877 233 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 233 A C 2.305 179.816 177.584 -0.121 0.000 1.186 233 A CA 1.448 53.432 52.037 -0.089 0.000 0.620 233 A CB -0.885 18.064 19.000 -0.085 0.000 0.822 233 A HN 0.380 nan 8.150 nan 0.000 0.443 234 L N -0.794 120.363 121.223 -0.110 0.000 2.093 234 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 234 L C 2.819 179.757 176.870 0.114 0.000 1.085 234 L CA 0.937 55.707 54.840 -0.117 0.000 0.755 234 L CB -0.838 40.954 42.059 -0.445 0.000 0.904 234 L HN 0.512 nan 8.230 nan 0.000 0.435 235 G N -0.185 108.710 108.800 0.159 0.000 2.421 235 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 235 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 235 G C 1.790 176.737 174.900 0.078 0.000 1.171 235 G CA 0.820 46.045 45.100 0.209 0.000 0.775 235 G HN 0.452 nan 8.290 nan 0.000 0.543 236 A N -0.067 122.746 122.820 -0.012 0.000 1.902 236 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 236 A C 2.571 180.082 177.584 -0.120 0.000 1.181 236 A CA 1.822 53.821 52.037 -0.063 0.000 0.623 236 A CB -1.030 17.917 19.000 -0.089 0.000 0.818 236 A HN 0.423 nan 8.150 nan 0.000 0.443 237 C N -1.143 118.006 119.300 -0.252 0.000 2.425 237 C HA 0.083 4.543 4.460 -0.000 0.000 0.277 237 C C 3.297 178.094 174.990 -0.322 0.000 1.280 237 C CA 0.721 59.420 59.018 -0.532 0.000 1.744 237 C CB -1.301 25.675 27.740 -1.274 0.000 1.989 237 C HN 0.701 nan 8.230 nan 0.000 0.491 238 A N 0.505 123.330 122.820 0.007 0.000 1.873 238 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 238 A C 2.184 179.847 177.584 0.131 0.000 1.186 238 A CA 1.439 53.634 52.037 0.263 0.000 0.616 238 A CB -0.429 18.782 19.000 0.352 0.000 0.823 238 A HN 0.657 nan 8.150 nan 0.000 0.442 239 K N -0.374 120.068 120.400 0.069 0.000 2.026 239 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 239 K C 1.872 178.505 176.600 0.054 0.000 1.048 239 K CA 1.423 57.738 56.287 0.047 0.000 0.929 239 K CB -0.397 32.115 32.500 0.021 0.000 0.713 239 K HN 0.449 nan 8.250 nan 0.000 0.439 240 L N 0.408 121.652 121.223 0.035 0.000 2.093 240 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 240 L C 2.556 179.534 176.870 0.180 0.000 1.085 240 L CA 0.884 55.777 54.840 0.088 0.000 0.755 240 L CB -0.518 41.546 42.059 0.008 0.000 0.904 240 L HN 0.200 nan 8.230 nan 0.000 0.435 241 A N -0.346 122.546 122.820 0.120 0.000 1.933 241 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 241 A C 2.362 180.062 177.584 0.194 0.000 1.175 241 A CA 2.246 54.391 52.037 0.180 0.000 0.628 241 A CB -0.839 18.317 19.000 0.261 0.000 0.814 241 A HN 0.370 nan 8.150 nan 0.000 0.444 242 T N 0.344 114.985 114.554 0.146 0.000 2.652 242 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 242 T C 1.897 176.647 174.700 0.083 0.000 1.039 242 T CA 1.842 64.004 62.100 0.102 0.000 1.153 242 T CB -0.270 68.639 68.868 0.068 0.000 0.863 242 T HN 0.597 nan 8.240 nan 0.000 0.428 243 K N 0.235 120.680 120.400 0.075 0.000 2.074 243 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 243 K C 1.965 178.512 176.600 -0.088 0.000 1.048 243 K CA 1.601 57.876 56.287 -0.019 0.000 0.926 243 K CB -0.342 32.127 32.500 -0.052 0.000 0.713 243 K HN 0.416 nan 8.250 nan 0.000 0.444 244 Y N 0.837 121.144 120.300 0.012 0.000 2.583 244 Y HA 0.087 4.637 4.550 0.000 0.000 0.293 244 Y C 1.303 177.217 175.900 0.024 0.000 1.157 244 Y CA -0.119 57.990 58.100 0.015 0.000 1.315 244 Y CB -0.263 38.206 38.460 0.016 0.000 1.021 244 Y HN 0.045 nan 8.280 nan 0.000 0.536 245 A N 0.000 122.900 122.820 0.134 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.093 52.037 0.093 0.000 0.836 245 A CB 0.000 19.046 19.000 0.077 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486