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 2wmn_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMQTIKCVV VGDGAVGKTC LLISYTTNKF PSEYVPTVFD NYAVTVMIGG DATA SEQUENCE EPYTLGLFDT AGQEDYDRLR PLSYPQTDVF LVCFSVVSPS SFENVKEKWV DATA SEQUENCE PEITHHCPKT PFLLVGTQID LRDDPSTIEK LAKNKQKPIT PETAEKLARD DATA SEQUENCE LKAVKYVECS ALTQKGLKNV FDEAILAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 -1 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 -1 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 0 H N 1.308 120.362 119.070 -0.027 0.000 2.546 0 H HA 0.846 5.425 4.556 0.039 0.000 0.365 0 H C 0.563 175.868 175.328 -0.038 0.000 1.220 0 H CA 0.366 56.395 56.048 -0.031 0.000 1.386 0 H CB 0.516 30.265 29.762 -0.022 0.000 1.510 0 H HN 1.115 nan 8.280 nan 0.000 0.591 1 M N 1.576 121.149 119.600 -0.045 0.000 2.245 1 M HA 0.094 4.598 4.480 0.039 0.000 0.344 1 M C 0.552 176.836 176.300 -0.026 0.000 1.170 1 M CA 0.213 55.478 55.300 -0.059 0.000 1.135 1 M CB 0.449 33.012 32.600 -0.062 0.000 1.574 1 M HN 0.898 nan 8.290 nan 0.000 0.452 2 Q N 2.302 122.091 119.800 -0.018 0.000 2.293 2 Q HA 0.212 4.576 4.340 0.039 0.000 0.251 2 Q C -1.199 174.853 176.000 0.087 0.000 0.930 2 Q CA -0.045 55.787 55.803 0.048 0.000 0.893 2 Q CB 0.975 29.771 28.738 0.096 0.000 1.215 2 Q HN 0.695 nan 8.270 nan 0.000 0.425 3 T N 5.425 120.024 114.554 0.076 0.000 3.154 3 T HA 0.377 4.750 4.350 0.039 0.000 0.381 3 T C -0.045 174.704 174.700 0.080 0.000 1.368 3 T CA -0.412 61.733 62.100 0.075 0.000 1.155 3 T CB -0.130 68.770 68.868 0.053 0.000 1.120 3 T HN 0.500 nan 8.240 nan 0.000 0.570 4 I N 3.184 123.808 120.570 0.091 0.000 2.483 4 I HA 0.129 4.322 4.170 0.039 0.000 0.291 4 I C 0.894 177.052 176.117 0.068 0.000 1.112 4 I CA -0.402 60.934 61.300 0.061 0.000 1.350 4 I CB 0.270 38.293 38.000 0.039 0.000 1.419 4 I HN 0.371 nan 8.210 nan 0.000 0.523 5 K N 6.884 127.317 120.400 0.056 0.000 2.402 5 K HA 0.142 4.486 4.320 0.039 0.000 0.285 5 K C -0.731 175.863 176.600 -0.010 0.000 1.054 5 K CA -0.249 56.090 56.287 0.086 0.000 1.001 5 K CB 0.546 33.024 32.500 -0.036 0.000 0.946 5 K HN 0.694 nan 8.250 nan 0.000 0.473 6 C N 4.985 124.341 119.300 0.093 0.000 2.417 6 C HA 0.651 5.135 4.460 0.039 0.000 0.324 6 C C -0.877 174.129 174.990 0.028 0.000 1.240 6 C CA -0.549 58.464 59.018 -0.009 0.000 1.632 6 C CB 0.732 28.506 27.740 0.056 0.000 2.241 6 C HN 0.659 nan 8.230 nan 0.000 0.499 7 V N 6.337 126.133 119.914 -0.197 0.000 2.540 7 V HA 0.527 4.671 4.120 0.039 0.000 0.302 7 V C -0.330 175.781 176.094 0.029 0.000 1.035 7 V CA -0.424 61.805 62.300 -0.118 0.000 0.873 7 V CB 1.829 33.409 31.823 -0.405 0.000 0.992 7 V HN 0.759 nan 8.190 nan 0.000 0.428 8 V N 5.604 125.568 119.914 0.082 0.000 2.398 8 V HA 0.726 4.870 4.120 0.039 0.000 0.286 8 V C -0.180 175.901 176.094 -0.022 0.000 1.026 8 V CA -0.504 61.822 62.300 0.044 0.000 0.868 8 V CB 1.553 33.407 31.823 0.052 0.000 0.982 8 V HN 0.761 nan 8.190 nan 0.000 0.443 9 V N 1.386 121.218 119.914 -0.137 0.000 3.007 9 V HA 1.148 5.292 4.120 0.039 0.000 0.311 9 V C -0.084 175.556 176.094 -0.757 0.000 1.120 9 V CA -0.086 61.959 62.300 -0.426 0.000 0.980 9 V CB 1.542 33.138 31.823 -0.379 0.000 1.033 9 V HN 1.489 nan 8.190 nan 0.000 0.429 10 G N 0.899 108.867 108.800 -1.387 0.000 2.350 10 G HA2 0.342 4.326 3.960 0.039 0.000 0.304 10 G HA3 0.342 4.326 3.960 0.039 0.000 0.304 10 G C -1.745 172.876 174.900 -0.465 0.000 1.421 10 G CA -0.728 43.653 45.100 -1.199 0.000 0.934 10 G HN 0.876 nan 8.290 nan 0.000 0.632 11 D N 0.012 120.529 120.400 0.195 0.000 2.449 11 D HA 0.416 5.080 4.640 0.039 0.000 0.236 11 D C 1.347 177.763 176.300 0.193 0.000 1.149 11 D CA 1.224 55.468 54.000 0.407 0.000 0.878 11 D CB 0.740 41.772 40.800 0.387 0.000 1.198 11 D HN 0.768 nan 8.370 nan 0.000 0.446 12 G N -0.160 108.759 108.800 0.198 0.000 2.484 12 G HA2 0.328 4.311 3.960 0.039 0.000 0.235 12 G HA3 0.328 4.311 3.960 0.039 0.000 0.235 12 G C 0.754 175.719 174.900 0.109 0.000 1.282 12 G CA 0.231 45.404 45.100 0.122 0.000 0.857 12 G HN 0.896 nan 8.290 nan 0.000 0.571 13 A N -0.129 122.739 122.820 0.080 0.000 3.021 13 A HA -0.198 4.145 4.320 0.039 0.000 0.257 13 A C 1.755 179.385 177.584 0.077 0.000 1.277 13 A CA 1.982 54.065 52.037 0.076 0.000 1.012 13 A CB -2.187 16.862 19.000 0.081 0.000 1.147 13 A HN 2.267 nan 8.150 nan 0.000 0.861 14 V N -3.493 116.466 119.914 0.074 0.000 3.406 14 V HA 0.545 4.688 4.120 0.039 0.000 0.263 14 V C 1.713 177.826 176.094 0.031 0.000 1.172 14 V CA 1.373 63.713 62.300 0.067 0.000 1.140 14 V CB -0.112 31.758 31.823 0.077 0.000 0.784 14 V HN 2.511 nan 8.190 nan 0.000 0.467 15 G N 0.469 109.287 108.800 0.030 0.000 2.173 15 G HA2 -0.213 3.770 3.960 0.039 0.000 0.174 15 G HA3 -0.213 3.770 3.960 0.039 0.000 0.174 15 G C 0.401 175.307 174.900 0.011 0.000 1.025 15 G CA 0.334 45.450 45.100 0.027 0.000 0.706 15 G HN 0.511 nan 8.290 nan 0.000 0.499 16 K N -0.273 120.128 120.400 0.003 0.000 1.984 16 K HA 0.003 4.347 4.320 0.039 0.000 0.209 16 K C 2.671 179.272 176.600 0.002 0.000 1.046 16 K CA 2.059 58.340 56.287 -0.009 0.000 0.934 16 K CB -0.331 32.157 32.500 -0.020 0.000 0.717 16 K HN 0.290 nan 8.250 nan 0.000 0.438 17 T N 0.513 115.073 114.554 0.009 0.000 2.833 17 T HA -0.198 4.176 4.350 0.039 0.000 0.269 17 T C 2.047 176.701 174.700 -0.077 0.000 1.054 17 T CA 1.161 63.251 62.100 -0.016 0.000 1.135 17 T CB -0.578 68.308 68.868 0.029 0.000 0.869 17 T HN 0.349 nan 8.240 nan 0.000 0.466 18 C N 1.984 121.293 119.300 0.014 0.000 2.432 18 C HA -0.038 4.446 4.460 0.039 0.000 0.277 18 C C 2.631 177.661 174.990 0.067 0.000 1.249 18 C CA 0.958 60.035 59.018 0.098 0.000 1.725 18 C CB -1.462 26.373 27.740 0.158 0.000 2.028 18 C HN 0.690 nan 8.230 nan 0.000 0.477 19 L N 0.119 121.371 121.223 0.048 0.000 2.056 19 L HA 0.016 4.380 4.340 0.039 0.000 0.207 19 L C 2.314 179.224 176.870 0.067 0.000 1.078 19 L CA 1.901 56.795 54.840 0.091 0.000 0.749 19 L CB -1.269 40.838 42.059 0.080 0.000 0.901 19 L HN 0.270 nan 8.230 nan 0.000 0.433 20 L N -0.165 121.026 121.223 -0.052 0.000 1.989 20 L HA -0.212 4.152 4.340 0.039 0.000 0.211 20 L C 2.750 179.258 176.870 -0.604 0.000 1.071 20 L CA 1.777 56.465 54.840 -0.253 0.000 0.749 20 L CB -0.594 41.266 42.059 -0.332 0.000 0.890 20 L HN 0.276 nan 8.230 nan 0.000 0.431 21 I N -0.962 119.118 120.570 -0.817 0.000 2.226 21 I HA -0.307 3.886 4.170 0.039 0.000 0.245 21 I C 2.877 178.665 176.117 -0.549 0.000 1.100 21 I CA 1.327 62.082 61.300 -0.909 0.000 1.374 21 I CB -0.333 36.995 38.000 -1.120 0.000 1.057 21 I HN 0.251 nan 8.210 nan 0.000 0.413 22 S N 0.299 115.838 115.700 -0.269 0.000 2.351 22 S HA -0.286 4.207 4.470 0.039 0.000 0.220 22 S C 2.226 176.824 174.600 -0.003 0.000 1.035 22 S CA 1.575 59.833 58.200 0.096 0.000 1.031 22 S CB -0.513 62.846 63.200 0.265 0.000 0.928 22 S HN 0.470 nan 8.310 nan 0.000 0.433 23 Y N 2.403 122.615 120.300 -0.147 0.000 2.165 23 Y HA -0.131 4.443 4.550 0.040 0.000 0.286 23 Y C 2.847 178.582 175.900 -0.276 0.000 1.155 23 Y CA 2.314 60.287 58.100 -0.211 0.000 1.164 23 Y CB -1.057 37.195 38.460 -0.346 0.000 0.978 23 Y HN 0.555 nan 8.280 nan 0.000 0.513 24 T N -4.141 110.206 114.554 -0.346 0.000 3.023 24 T HA -0.076 4.298 4.350 0.039 0.000 0.266 24 T C 1.527 176.064 174.700 -0.273 0.000 1.093 24 T CA 1.241 63.126 62.100 -0.359 0.000 1.129 24 T CB -0.864 67.861 68.868 -0.237 0.000 0.899 24 T HN 0.443 nan 8.240 nan 0.000 0.491 25 T N -1.236 113.180 114.554 -0.229 0.000 3.069 25 T HA 0.244 4.618 4.350 0.039 0.000 0.252 25 T C 0.561 175.171 174.700 -0.150 0.000 1.053 25 T CA -0.134 61.876 62.100 -0.151 0.000 0.964 25 T CB -0.839 67.970 68.868 -0.099 0.000 1.005 25 T HN 0.488 nan 8.240 nan 0.000 0.532 26 N N 0.955 119.527 118.700 -0.215 0.000 2.740 26 N HA -0.145 4.619 4.740 0.039 0.000 0.248 26 N C -0.832 174.554 175.510 -0.207 0.000 1.062 26 N CA 0.616 53.529 53.050 -0.227 0.000 0.704 26 N CB -0.761 37.601 38.487 -0.208 0.000 0.968 26 N HN 0.567 nan 8.380 nan 0.000 0.547 27 K N -0.053 120.266 120.400 -0.135 0.000 2.385 27 K HA 0.461 4.805 4.320 0.039 0.000 0.248 27 K C -0.461 176.063 176.600 -0.126 0.000 0.955 27 K CA -0.732 55.500 56.287 -0.092 0.000 0.816 27 K CB 1.115 33.699 32.500 0.140 0.000 1.250 27 K HN -0.109 nan 8.250 nan 0.000 0.434 28 F N 1.523 121.480 119.950 0.012 0.000 2.410 28 F HA 0.167 4.717 4.527 0.038 0.000 0.334 28 F C -1.270 174.328 175.800 -0.336 0.000 1.134 28 F CA -1.852 56.106 58.000 -0.071 0.000 1.227 28 F CB 0.159 39.113 39.000 -0.078 0.000 1.194 28 F HN 0.431 nan 8.300 nan 0.000 0.571 29 P HA -0.236 nan 4.420 nan 0.000 0.216 29 P C 1.594 178.385 177.300 -0.849 0.000 1.154 29 P CA 2.461 65.021 63.100 -0.899 0.000 0.865 29 P CB -0.074 31.469 31.700 -0.261 0.000 0.789 30 S N -0.857 114.642 115.700 -0.336 0.000 2.447 30 S HA -0.143 4.350 4.470 0.039 0.000 0.233 30 S C 0.910 175.414 174.600 -0.161 0.000 1.006 30 S CA 1.012 59.091 58.200 -0.202 0.000 0.957 30 S CB -0.929 62.206 63.200 -0.109 0.000 0.773 30 S HN 0.208 nan 8.310 nan 0.000 0.507 31 E N 0.193 120.298 120.200 -0.158 0.000 2.869 31 E HA 0.308 4.682 4.350 0.039 0.000 0.207 31 E C -0.985 175.652 176.600 0.062 0.000 0.986 31 E CA -0.563 55.820 56.400 -0.028 0.000 1.131 31 E CB -0.478 29.244 29.700 0.037 0.000 1.098 31 E HN 0.626 nan 8.360 nan 0.000 0.459 32 Y N 0.613 120.934 120.300 0.035 0.000 2.632 32 Y HA 0.046 4.618 4.550 0.038 0.000 0.329 32 Y C 0.652 176.567 175.900 0.026 0.000 1.174 32 Y CA -0.877 57.236 58.100 0.022 0.000 1.469 32 Y CB 0.584 39.056 38.460 0.020 0.000 1.242 32 Y HN -0.080 nan 8.280 nan 0.000 0.540 33 V N 7.036 127.065 119.914 0.191 0.000 2.421 33 V HA 0.024 4.167 4.120 0.039 0.000 0.271 33 V C -1.707 174.460 176.094 0.122 0.000 1.031 33 V CA -1.652 60.721 62.300 0.121 0.000 1.032 33 V CB -0.119 31.754 31.823 0.083 0.000 1.009 33 V HN 0.625 nan 8.190 nan 0.000 0.477 34 P HA 0.101 nan 4.420 nan 0.000 0.265 34 P C -0.155 177.183 177.300 0.064 0.000 1.187 34 P CA 0.403 63.558 63.100 0.090 0.000 0.766 34 P CB 0.367 32.108 31.700 0.068 0.000 0.820 35 T N 0.338 114.927 114.554 0.057 0.000 2.863 35 T HA 0.326 4.700 4.350 0.039 0.000 0.285 35 T C 0.947 175.625 174.700 -0.038 0.000 1.009 35 T CA -0.689 61.441 62.100 0.050 0.000 0.989 35 T CB 0.867 69.808 68.868 0.122 0.000 1.004 35 T HN 0.132 nan 8.240 nan 0.000 0.455 36 V N 1.935 121.734 119.914 -0.193 0.000 3.306 36 V HA 0.426 4.570 4.120 0.039 0.000 0.264 36 V C 0.303 176.130 176.094 -0.445 0.000 1.149 36 V CA 0.434 62.512 62.300 -0.370 0.000 1.143 36 V CB -1.149 30.343 31.823 -0.552 0.000 0.767 36 V HN 0.619 nan 8.190 nan 0.000 0.476 37 F N 1.029 120.947 119.950 -0.053 0.000 2.399 37 F HA 0.681 5.232 4.527 0.039 0.000 0.328 37 F C 0.463 176.160 175.800 -0.172 0.000 1.084 37 F CA -0.914 57.023 58.000 -0.104 0.000 1.053 37 F CB 0.540 39.464 39.000 -0.126 0.000 1.209 37 F HN -0.042 nan 8.300 nan 0.000 0.502 38 D N 0.535 120.928 120.400 -0.012 0.000 2.437 38 D HA 0.368 5.032 4.640 0.039 0.000 0.259 38 D C -0.658 175.344 176.300 -0.496 0.000 1.118 38 D CA 0.070 53.952 54.000 -0.196 0.000 1.017 38 D CB 0.442 41.194 40.800 -0.080 0.000 1.120 38 D HN 0.375 nan 8.370 nan 0.000 0.541 39 N N -0.953 117.327 118.700 -0.701 0.000 5.131 39 N HA -0.199 4.565 4.740 0.039 0.000 0.362 39 N C -1.660 173.107 175.510 -1.237 0.000 1.524 39 N CA 0.523 53.115 53.050 -0.762 0.000 2.717 39 N CB -0.602 37.543 38.487 -0.570 0.000 0.499 39 N HN 0.376 nan 8.380 nan 0.000 0.748 40 Y N -1.076 119.087 120.300 -0.228 0.000 2.513 40 Y HA 0.678 5.250 4.550 0.037 0.000 0.340 40 Y C 0.032 175.813 175.900 -0.198 0.000 1.055 40 Y CA -0.801 57.185 58.100 -0.190 0.000 1.020 40 Y CB 1.790 40.153 38.460 -0.162 0.000 1.301 40 Y HN 0.742 nan 8.280 nan 0.000 0.453 41 A N 1.910 124.704 122.820 -0.043 0.000 2.355 41 A HA 0.865 5.209 4.320 0.039 0.000 0.317 41 A C -1.618 175.924 177.584 -0.070 0.000 1.094 41 A CA -0.847 51.148 52.037 -0.071 0.000 0.764 41 A CB 1.616 20.560 19.000 -0.094 0.000 1.230 41 A HN 0.754 nan 8.150 nan 0.000 0.448 42 V N 1.976 121.847 119.914 -0.071 0.000 2.888 42 V HA 0.679 4.823 4.120 0.039 0.000 0.309 42 V C -0.546 175.519 176.094 -0.048 0.000 1.114 42 V CA -0.250 61.987 62.300 -0.104 0.000 0.940 42 V CB 2.460 34.174 31.823 -0.181 0.000 1.021 42 V HN 0.960 nan 8.190 nan 0.000 0.426 43 T N 5.824 120.344 114.554 -0.056 0.000 2.771 43 T HA 0.648 5.021 4.350 0.039 0.000 0.291 43 T C -0.415 174.296 174.700 0.018 0.000 0.954 43 T CA -0.239 61.857 62.100 -0.006 0.000 1.045 43 T CB 1.214 70.067 68.868 -0.024 0.000 0.917 43 T HN 0.601 nan 8.240 nan 0.000 0.484 44 V N 4.290 124.264 119.914 0.100 0.000 2.769 44 V HA 0.460 4.603 4.120 0.039 0.000 0.312 44 V C -0.137 176.065 176.094 0.180 0.000 1.061 44 V CA -1.016 61.367 62.300 0.139 0.000 0.931 44 V CB 2.155 34.087 31.823 0.182 0.000 1.010 44 V HN 0.775 nan 8.190 nan 0.000 0.433 45 M N 5.186 124.870 119.600 0.140 0.000 2.063 45 M HA 0.477 4.981 4.480 0.039 0.000 0.348 45 M C -1.129 175.267 176.300 0.159 0.000 1.180 45 M CA -0.239 55.143 55.300 0.136 0.000 1.059 45 M CB 0.803 33.447 32.600 0.073 0.000 1.544 45 M HN 0.363 nan 8.290 nan 0.000 0.447 46 I N 3.149 123.870 120.570 0.251 0.000 2.405 46 I HA 0.251 4.444 4.170 0.039 0.000 0.280 46 I C 0.788 177.024 176.117 0.199 0.000 1.027 46 I CA -0.297 61.123 61.300 0.201 0.000 1.161 46 I CB 0.812 38.888 38.000 0.126 0.000 1.300 46 I HN 0.891 nan 8.210 nan 0.000 0.463 47 G N 5.043 113.908 108.800 0.109 0.000 2.220 47 G HA2 -0.050 3.934 3.960 0.039 0.000 0.248 47 G HA3 -0.050 3.934 3.960 0.039 0.000 0.248 47 G C 1.117 176.063 174.900 0.077 0.000 0.791 47 G CA 0.817 45.965 45.100 0.080 0.000 1.197 47 G HN 1.395 nan 8.290 nan 0.000 0.336 48 G N 0.540 109.371 108.800 0.051 0.000 2.609 48 G HA2 -0.300 3.684 3.960 0.039 0.000 0.235 48 G HA3 -0.300 3.684 3.960 0.039 0.000 0.235 48 G C 0.427 175.326 174.900 -0.002 0.000 1.177 48 G CA 1.095 46.208 45.100 0.022 0.000 0.707 48 G HN 1.127 nan 8.290 nan 0.000 0.513 49 E N 2.211 122.412 120.200 0.001 0.000 2.266 49 E HA 0.526 4.899 4.350 0.039 0.000 0.277 49 E C -2.501 174.004 176.600 -0.159 0.000 1.018 49 E CA -2.252 54.061 56.400 -0.145 0.000 0.840 49 E CB 1.339 30.858 29.700 -0.302 0.000 1.082 49 E HN 0.274 nan 8.360 nan 0.000 0.395 50 P HA 0.271 nan 4.420 nan 0.000 0.292 50 P C -1.125 175.991 177.300 -0.306 0.000 1.287 50 P CA -0.230 62.781 63.100 -0.147 0.000 0.800 50 P CB 0.231 31.866 31.700 -0.108 0.000 0.945 51 Y N -0.005 120.297 120.300 0.005 0.000 2.409 51 Y HA 0.431 5.005 4.550 0.040 0.000 0.343 51 Y C 0.835 176.736 175.900 0.002 0.000 0.973 51 Y CA -0.601 57.503 58.100 0.007 0.000 1.064 51 Y CB 1.587 40.057 38.460 0.018 0.000 1.207 51 Y HN 0.211 nan 8.280 nan 0.000 0.452 52 T N 1.685 116.320 114.554 0.136 0.000 2.727 52 T HA 0.412 4.786 4.350 0.039 0.000 0.298 52 T C -0.730 174.024 174.700 0.089 0.000 0.942 52 T CA -0.643 61.502 62.100 0.075 0.000 0.997 52 T CB 0.546 69.430 68.868 0.027 0.000 0.917 52 T HN 0.349 nan 8.240 nan 0.000 0.487 53 L N 3.955 125.221 121.223 0.072 0.000 2.276 53 L HA 0.686 5.050 4.340 0.039 0.000 0.286 53 L C 0.407 177.301 176.870 0.039 0.000 1.061 53 L CA -0.356 54.526 54.840 0.069 0.000 0.807 53 L CB 0.636 42.740 42.059 0.076 0.000 1.177 53 L HN 0.887 nan 8.230 nan 0.000 0.429 54 G N 6.520 115.359 108.800 0.064 0.000 2.377 54 G HA2 0.519 4.503 3.960 0.039 0.000 0.316 54 G HA3 0.519 4.503 3.960 0.039 0.000 0.316 54 G C -0.940 174.001 174.900 0.068 0.000 1.115 54 G CA -0.499 44.619 45.100 0.029 0.000 0.952 54 G HN 0.577 nan 8.290 nan 0.000 0.441 55 L N 2.810 124.012 121.223 -0.036 0.000 2.264 55 L HA 0.398 4.761 4.340 0.039 0.000 0.287 55 L C -0.657 176.188 176.870 -0.043 0.000 1.039 55 L CA -0.625 54.256 54.840 0.069 0.000 0.829 55 L CB 0.876 43.015 42.059 0.133 0.000 1.211 55 L HN 0.397 nan 8.230 nan 0.000 0.427 56 F N 1.551 121.521 119.950 0.032 0.000 2.404 56 F HA 0.202 4.751 4.527 0.037 0.000 0.358 56 F C 0.630 176.460 175.800 0.051 0.000 1.120 56 F CA -0.461 57.551 58.000 0.021 0.000 1.144 56 F CB 0.925 39.918 39.000 -0.011 0.000 1.133 56 F HN 0.388 nan 8.300 nan 0.000 0.495 57 D N 2.556 123.060 120.400 0.173 0.000 2.249 57 D HA 0.195 4.859 4.640 0.039 0.000 0.246 57 D C -0.264 176.110 176.300 0.125 0.000 1.114 57 D CA -0.079 54.011 54.000 0.148 0.000 0.854 57 D CB 1.102 42.002 40.800 0.167 0.000 1.132 57 D HN 0.530 nan 8.370 nan 0.000 0.461 58 T N 0.349 114.959 114.554 0.093 0.000 2.895 58 T HA 0.739 5.113 4.350 0.039 0.000 0.283 58 T C 0.062 174.768 174.700 0.010 0.000 1.014 58 T CA -1.027 61.124 62.100 0.085 0.000 1.037 58 T CB 1.551 70.496 68.868 0.130 0.000 1.006 58 T HN 0.343 nan 8.240 nan 0.000 0.468 59 A N 1.466 124.256 122.820 -0.050 0.000 2.450 59 A HA 0.576 4.920 4.320 0.039 0.000 0.255 59 A C 1.402 178.987 177.584 0.001 0.000 1.096 59 A CA -0.201 51.724 52.037 -0.187 0.000 0.778 59 A CB -0.260 18.334 19.000 -0.676 0.000 1.031 59 A HN 1.244 nan 8.150 nan 0.000 0.494 60 G N 1.349 110.188 108.800 0.066 0.000 3.042 60 G HA2 0.303 4.287 3.960 0.039 0.000 0.212 60 G HA3 0.303 4.287 3.960 0.039 0.000 0.212 60 G C 0.457 175.578 174.900 0.369 0.000 1.166 60 G CA 0.033 45.309 45.100 0.292 0.000 0.767 60 G HN 0.698 nan 8.290 nan 0.000 0.546 61 Q N -0.000 119.966 119.800 0.277 0.000 2.260 61 Q HA 0.374 4.738 4.340 0.039 0.000 0.238 61 Q C 1.038 177.251 176.000 0.355 0.000 0.948 61 Q CA -0.236 55.765 55.803 0.330 0.000 0.895 61 Q CB 1.238 30.214 28.738 0.397 0.000 1.218 61 Q HN 0.257 nan 8.270 nan 0.000 0.470 62 E N 0.565 120.886 120.200 0.201 0.000 2.204 62 E HA -0.180 4.194 4.350 0.039 0.000 0.195 62 E C 0.147 176.784 176.600 0.062 0.000 0.990 62 E CA 1.178 57.638 56.400 0.101 0.000 0.821 62 E CB 0.116 29.834 29.700 0.031 0.000 0.750 62 E HN 0.607 nan 8.360 nan 0.000 0.477 63 D N -0.577 119.834 120.400 0.018 0.000 2.403 63 D HA -0.137 4.527 4.640 0.039 0.000 0.227 63 D C 0.259 176.256 176.300 -0.505 0.000 0.995 63 D CA 0.891 54.712 54.000 -0.297 0.000 0.928 63 D CB -0.089 40.422 40.800 -0.481 0.000 0.887 63 D HN 0.392 nan 8.370 nan 0.000 0.529 64 Y N -0.686 119.644 120.300 0.049 0.000 2.717 64 Y HA 0.189 4.753 4.550 0.024 0.000 0.250 64 Y C 1.068 176.999 175.900 0.052 0.000 1.149 64 Y CA -0.609 57.525 58.100 0.057 0.000 1.211 64 Y CB 0.519 39.031 38.460 0.086 0.000 1.289 64 Y HN -0.205 nan 8.280 nan 0.000 0.552 65 D N 1.311 121.795 120.400 0.140 0.000 2.158 65 D HA -0.205 4.459 4.640 0.039 0.000 0.197 65 D C 2.385 178.700 176.300 0.025 0.000 0.995 65 D CA 1.761 55.806 54.000 0.074 0.000 0.846 65 D CB 0.053 40.861 40.800 0.012 0.000 0.941 65 D HN 0.507 nan 8.370 nan 0.000 0.456 66 R N 0.566 121.074 120.500 0.014 0.000 2.119 66 R HA 0.106 4.470 4.340 0.039 0.000 0.222 66 R C 2.380 178.676 176.300 -0.008 0.000 1.088 66 R CA 0.701 56.795 56.100 -0.009 0.000 0.984 66 R CB -1.130 29.161 30.300 -0.015 0.000 0.884 66 R HN 0.267 nan 8.270 nan 0.000 0.447 67 L N -0.924 120.318 121.223 0.031 0.000 2.408 67 L HA 0.176 4.539 4.340 0.039 0.000 0.215 67 L C 2.803 179.693 176.870 0.034 0.000 1.081 67 L CA 0.483 55.348 54.840 0.041 0.000 0.840 67 L CB -0.291 41.820 42.059 0.088 0.000 1.002 67 L HN 0.360 nan 8.230 nan 0.000 0.468 68 R N 1.509 122.045 120.500 0.061 0.000 2.133 68 R HA -0.204 4.160 4.340 0.039 0.000 0.245 68 R C -0.707 175.524 176.300 -0.116 0.000 1.137 68 R CA 2.220 58.368 56.100 0.080 0.000 0.947 68 R CB -1.092 29.300 30.300 0.154 0.000 0.865 68 R HN 0.213 nan 8.270 nan 0.000 0.437 69 P HA -0.058 nan 4.420 nan 0.000 0.234 69 P C 0.821 177.873 177.300 -0.414 0.000 1.167 69 P CA 0.744 63.109 63.100 -1.224 0.000 0.763 69 P CB -0.040 30.983 31.700 -1.130 0.000 0.835 70 L N -0.326 120.816 121.223 -0.136 0.000 2.187 70 L HA -0.144 4.219 4.340 0.039 0.000 0.213 70 L C 1.891 178.792 176.870 0.051 0.000 1.100 70 L CA 2.114 56.944 54.840 -0.016 0.000 0.765 70 L CB -0.922 41.147 42.059 0.018 0.000 0.904 70 L HN 0.193 nan 8.230 nan 0.000 0.437 71 S N -2.669 113.114 115.700 0.138 0.000 2.577 71 S HA -0.002 4.492 4.470 0.039 0.000 0.219 71 S C 1.461 176.141 174.600 0.134 0.000 0.962 71 S CA -0.366 57.887 58.200 0.088 0.000 0.921 71 S CB -0.153 63.092 63.200 0.075 0.000 0.789 71 S HN 0.278 nan 8.310 nan 0.000 0.497 72 Y N 2.288 122.560 120.300 -0.047 0.000 2.337 72 Y HA 0.291 4.862 4.550 0.035 0.000 0.293 72 Y C -1.844 174.070 175.900 0.023 0.000 1.123 72 Y CA -1.606 56.528 58.100 0.056 0.000 1.201 72 Y CB -1.941 36.542 38.460 0.038 0.000 1.011 72 Y HN 0.263 nan 8.280 nan 0.000 0.545 73 P HA 0.021 nan 4.420 nan 0.000 0.267 73 P C 0.140 177.427 177.300 -0.022 0.000 1.205 73 P CA 0.870 64.011 63.100 0.069 0.000 0.765 73 P CB 0.616 32.345 31.700 0.048 0.000 0.828 74 Q N -1.580 118.206 119.800 -0.024 0.000 2.406 74 Q HA -0.110 4.254 4.340 0.039 0.000 0.164 74 Q C -0.033 175.889 176.000 -0.130 0.000 0.570 74 Q CA 0.962 56.724 55.803 -0.068 0.000 1.324 74 Q CB -2.840 25.847 28.738 -0.085 0.000 1.119 74 Q HN 0.470 nan 8.270 nan 0.000 1.026 75 T N 2.716 117.154 114.554 -0.194 0.000 2.934 75 T HA 0.070 4.444 4.350 0.039 0.000 0.306 75 T C 0.948 175.516 174.700 -0.219 0.000 1.042 75 T CA 0.690 62.579 62.100 -0.351 0.000 1.145 75 T CB 0.349 68.775 68.868 -0.735 0.000 0.982 75 T HN 0.069 nan 8.240 nan 0.000 0.544 76 D N 1.120 121.396 120.400 -0.206 0.000 2.392 76 D HA 0.256 4.920 4.640 0.039 0.000 0.206 76 D C 0.378 176.618 176.300 -0.100 0.000 1.046 76 D CA 0.279 54.216 54.000 -0.104 0.000 0.865 76 D CB 0.609 41.372 40.800 -0.062 0.000 0.969 76 D HN 0.303 nan 8.370 nan 0.000 0.509 77 V N -0.096 119.700 119.914 -0.197 0.000 3.167 77 V HA 0.420 4.564 4.120 0.039 0.000 0.293 77 V C -2.062 173.883 176.094 -0.248 0.000 1.379 77 V CA -0.868 61.364 62.300 -0.113 0.000 1.019 77 V CB 2.307 34.100 31.823 -0.050 0.000 1.115 77 V HN -0.178 nan 8.190 nan 0.000 0.442 78 F N 4.822 124.795 119.950 0.038 0.000 2.508 78 F HA 0.761 5.313 4.527 0.042 0.000 0.325 78 F C -0.439 175.386 175.800 0.041 0.000 1.090 78 F CA -0.772 57.239 58.000 0.018 0.000 0.945 78 F CB 2.036 41.052 39.000 0.026 0.000 1.156 78 F HN 0.255 nan 8.300 nan 0.000 0.463 79 L N 4.397 125.735 121.223 0.192 0.000 2.295 79 L HA 0.464 4.827 4.340 0.039 0.000 0.281 79 L C -0.671 176.236 176.870 0.063 0.000 1.018 79 L CA -0.626 54.261 54.840 0.079 0.000 0.841 79 L CB 1.165 43.208 42.059 -0.027 0.000 1.218 79 L HN 0.250 nan 8.230 nan 0.000 0.424 80 V N 3.396 123.375 119.914 0.109 0.000 2.334 80 V HA 0.318 4.462 4.120 0.039 0.000 0.267 80 V C 0.050 176.173 176.094 0.049 0.000 1.040 80 V CA -0.522 61.806 62.300 0.046 0.000 0.866 80 V CB 0.942 32.852 31.823 0.145 0.000 1.019 80 V HN 0.770 nan 8.190 nan 0.000 0.468 81 C N 6.196 125.452 119.300 -0.074 0.000 2.366 81 C HA 0.898 5.382 4.460 0.039 0.000 0.345 81 C C -0.165 174.879 174.990 0.090 0.000 1.209 81 C CA -0.835 58.148 59.018 -0.058 0.000 2.050 81 C CB 0.230 27.897 27.740 -0.121 0.000 2.359 81 C HN 0.866 nan 8.230 nan 0.000 0.527 82 F N -0.216 119.775 119.950 0.069 0.000 2.654 82 F HA 0.662 5.209 4.527 0.033 0.000 0.308 82 F C -0.590 175.304 175.800 0.156 0.000 1.108 82 F CA -0.795 57.289 58.000 0.141 0.000 0.957 82 F CB 0.919 40.053 39.000 0.224 0.000 1.309 82 F HN 0.417 nan 8.300 nan 0.000 0.446 83 S N 1.273 117.151 115.700 0.297 0.000 2.513 83 S HA 0.395 4.889 4.470 0.039 0.000 0.276 83 S C 0.923 175.718 174.600 0.324 0.000 1.254 83 S CA -0.180 58.118 58.200 0.164 0.000 1.053 83 S CB 1.163 64.448 63.200 0.142 0.000 0.958 83 S HN 1.411 nan 8.310 nan 0.000 0.491 84 V N 4.088 124.109 119.914 0.179 0.000 3.444 84 V HA 0.042 4.185 4.120 0.039 0.000 0.271 84 V C 1.110 177.294 176.094 0.150 0.000 1.188 84 V CA 1.564 64.013 62.300 0.249 0.000 1.168 84 V CB -0.734 31.179 31.823 0.151 0.000 0.810 84 V HN 0.867 nan 8.190 nan 0.000 0.500 85 V N -2.994 116.997 119.914 0.128 0.000 3.380 85 V HA 0.504 4.648 4.120 0.039 0.000 0.307 85 V C 0.672 176.826 176.094 0.101 0.000 1.434 85 V CA 0.522 62.874 62.300 0.087 0.000 1.075 85 V CB 0.004 31.864 31.823 0.061 0.000 0.954 85 V HN 0.409 nan 8.190 nan 0.000 0.444 86 S N 1.612 117.404 115.700 0.154 0.000 2.577 86 S HA 0.584 5.078 4.470 0.039 0.000 0.294 86 S C -1.625 173.085 174.600 0.184 0.000 1.161 86 S CA -1.075 57.218 58.200 0.155 0.000 1.143 86 S CB 1.660 64.960 63.200 0.166 0.000 0.991 86 S HN 0.252 nan 8.310 nan 0.000 0.475 87 P HA -0.111 nan 4.420 nan 0.000 0.217 87 P C 1.629 179.020 177.300 0.152 0.000 1.150 87 P CA 1.147 64.311 63.100 0.107 0.000 0.832 87 P CB -0.023 31.708 31.700 0.053 0.000 0.787 88 S N -0.900 114.879 115.700 0.131 0.000 2.370 88 S HA -0.171 4.323 4.470 0.039 0.000 0.226 88 S C 2.101 176.805 174.600 0.173 0.000 1.033 88 S CA 1.627 59.903 58.200 0.125 0.000 1.011 88 S CB -1.656 61.604 63.200 0.100 0.000 0.852 88 S HN 0.054 nan 8.310 nan 0.000 0.457 89 S N 1.534 117.373 115.700 0.232 0.000 2.368 89 S HA -0.141 4.352 4.470 0.039 0.000 0.226 89 S C 1.418 176.202 174.600 0.306 0.000 1.044 89 S CA 1.736 60.128 58.200 0.321 0.000 1.062 89 S CB -0.710 62.727 63.200 0.395 0.000 0.931 89 S HN 0.544 nan 8.310 nan 0.000 0.440 90 F N 2.491 122.465 119.950 0.040 0.000 2.134 90 F HA -0.138 4.409 4.527 0.033 0.000 0.299 90 F C 2.722 178.434 175.800 -0.147 0.000 1.097 90 F CA 1.846 59.672 58.000 -0.289 0.000 1.264 90 F CB -0.823 37.959 39.000 -0.365 0.000 1.001 90 F HN 0.340 nan 8.300 nan 0.000 0.479 91 E N 0.095 120.341 120.200 0.077 0.000 2.072 91 E HA -0.226 4.148 4.350 0.039 0.000 0.191 91 E C 1.772 178.343 176.600 -0.047 0.000 0.985 91 E CA 1.576 57.978 56.400 0.004 0.000 0.801 91 E CB -1.279 28.449 29.700 0.046 0.000 0.750 91 E HN 0.550 nan 8.360 nan 0.000 0.452 92 N N 0.114 118.823 118.700 0.014 0.000 2.205 92 N HA -0.104 4.660 4.740 0.039 0.000 0.186 92 N C 1.834 177.355 175.510 0.018 0.000 1.015 92 N CA 1.280 54.306 53.050 -0.040 0.000 0.862 92 N CB -0.233 38.270 38.487 0.027 0.000 0.986 92 N HN 0.310 nan 8.380 nan 0.000 0.429 93 V N 1.030 121.010 119.914 0.111 0.000 2.252 93 V HA -0.322 3.822 4.120 0.039 0.000 0.249 93 V C 2.658 178.732 176.094 -0.034 0.000 1.056 93 V CA 2.629 64.988 62.300 0.098 0.000 1.022 93 V CB -0.988 30.716 31.823 -0.197 0.000 0.641 93 V HN 0.581 nan 8.190 nan 0.000 0.445 94 K N -0.840 119.468 120.400 -0.152 0.000 2.103 94 K HA -0.132 4.212 4.320 0.039 0.000 0.204 94 K C 1.980 178.516 176.600 -0.108 0.000 1.052 94 K CA 1.390 57.598 56.287 -0.132 0.000 0.945 94 K CB -0.371 32.039 32.500 -0.150 0.000 0.722 94 K HN 0.579 nan 8.250 nan 0.000 0.443 95 E N -0.135 119.992 120.200 -0.121 0.000 2.042 95 E HA -0.046 4.328 4.350 0.039 0.000 0.189 95 E C 2.040 178.528 176.600 -0.187 0.000 0.974 95 E CA 1.437 57.757 56.400 -0.134 0.000 0.806 95 E CB 0.112 29.738 29.700 -0.124 0.000 0.769 95 E HN 0.598 nan 8.360 nan 0.000 0.451 96 K N -0.650 119.572 120.400 -0.296 0.000 2.262 96 K HA 0.005 4.349 4.320 0.039 0.000 0.200 96 K C 1.985 178.358 176.600 -0.378 0.000 1.058 96 K CA 0.166 56.177 56.287 -0.460 0.000 0.974 96 K CB 0.003 32.016 32.500 -0.812 0.000 0.910 96 K HN 0.003 nan 8.250 nan 0.000 0.484 97 W N 0.958 122.219 121.300 -0.064 0.000 2.424 97 W HA -0.138 4.545 4.660 0.039 0.000 0.323 97 W C 2.175 178.595 176.519 -0.166 0.000 1.175 97 W CA 0.730 58.029 57.345 -0.078 0.000 1.312 97 W CB -0.574 28.858 29.460 -0.047 0.000 1.186 97 W HN -0.040 nan 8.180 nan 0.000 0.463 98 V N -0.072 119.856 119.914 0.023 0.000 2.568 98 V HA -0.150 3.994 4.120 0.039 0.000 0.253 98 V C -0.936 175.034 176.094 -0.205 0.000 1.072 98 V CA 1.514 63.651 62.300 -0.272 0.000 1.084 98 V CB -1.979 29.596 31.823 -0.414 0.000 0.676 98 V HN -0.053 nan 8.190 nan 0.000 0.469 99 P HA -0.111 nan 4.420 nan 0.000 0.216 99 P C 1.760 179.039 177.300 -0.034 0.000 1.153 99 P CA 1.982 65.034 63.100 -0.079 0.000 0.844 99 P CB -0.026 31.621 31.700 -0.089 0.000 0.787 100 E N 0.561 120.760 120.200 -0.001 0.000 2.085 100 E HA -0.200 4.174 4.350 0.039 0.000 0.194 100 E C 1.882 178.628 176.600 0.243 0.000 0.994 100 E CA 1.598 58.058 56.400 0.101 0.000 0.801 100 E CB -0.705 29.092 29.700 0.162 0.000 0.743 100 E HN 0.270 nan 8.360 nan 0.000 0.453 101 I N -0.758 119.868 120.570 0.094 0.000 2.333 101 I HA -0.088 4.106 4.170 0.039 0.000 0.246 101 I C 2.503 178.622 176.117 0.003 0.000 1.106 101 I CA 1.327 62.609 61.300 -0.030 0.000 1.411 101 I CB -1.162 36.414 38.000 -0.706 0.000 1.082 101 I HN 0.065 nan 8.210 nan 0.000 0.420 102 T N -1.352 113.150 114.554 -0.087 0.000 2.778 102 T HA -0.314 4.060 4.350 0.039 0.000 0.269 102 T C 1.960 176.672 174.700 0.020 0.000 1.050 102 T CA 1.941 64.012 62.100 -0.049 0.000 1.137 102 T CB -1.174 67.646 68.868 -0.079 0.000 0.860 102 T HN 0.572 nan 8.240 nan 0.000 0.468 103 H N 2.124 121.151 119.070 -0.071 0.000 2.274 103 H HA -0.155 4.426 4.556 0.042 0.000 0.296 103 H C 2.308 177.559 175.328 -0.129 0.000 1.061 103 H CA 2.411 58.360 56.048 -0.164 0.000 1.226 103 H CB -0.555 29.002 29.762 -0.343 0.000 1.370 103 H HN 0.601 nan 8.280 nan 0.000 0.507 104 H N -0.550 118.613 119.070 0.155 0.000 2.321 104 H HA -0.061 4.517 4.556 0.037 0.000 0.300 104 H C 0.983 176.364 175.328 0.088 0.000 1.087 104 H CA 1.115 57.235 56.048 0.121 0.000 1.319 104 H CB -0.355 29.556 29.762 0.248 0.000 1.379 104 H HN 0.216 nan 8.280 nan 0.000 0.501 105 C N 3.143 122.612 119.300 0.281 0.000 2.288 105 C HA 0.211 4.695 4.460 0.039 0.000 0.328 105 C C -1.215 173.860 174.990 0.142 0.000 1.071 105 C CA -1.338 57.815 59.018 0.225 0.000 1.594 105 C CB 0.629 28.589 27.740 0.367 0.000 1.700 105 C HN 0.329 nan 8.230 nan 0.000 0.436 106 P HA -0.098 nan 4.420 nan 0.000 0.216 106 P C 1.764 179.110 177.300 0.076 0.000 1.153 106 P CA 1.324 64.449 63.100 0.042 0.000 0.844 106 P CB 0.292 31.992 31.700 0.001 0.000 0.787 107 K N -1.238 119.213 120.400 0.084 0.000 2.361 107 K HA 0.131 4.474 4.320 0.039 0.000 0.194 107 K C 0.632 177.305 176.600 0.122 0.000 1.032 107 K CA 0.276 56.617 56.287 0.089 0.000 1.048 107 K CB -1.191 31.346 32.500 0.062 0.000 0.842 107 K HN 0.155 nan 8.250 nan 0.000 0.526 108 T N 4.135 118.782 114.554 0.156 0.000 2.908 108 T HA 0.129 4.503 4.350 0.039 0.000 0.301 108 T C -2.469 172.389 174.700 0.264 0.000 1.019 108 T CA -0.559 61.661 62.100 0.200 0.000 1.152 108 T CB 0.843 69.882 68.868 0.285 0.000 0.966 108 T HN 0.309 nan 8.240 nan 0.000 0.540 109 P HA 0.452 nan 4.420 nan 0.000 0.278 109 P C -0.813 176.669 177.300 0.304 0.000 1.238 109 P CA -0.589 62.627 63.100 0.194 0.000 0.794 109 P CB 0.417 32.154 31.700 0.062 0.000 0.955 110 F N 0.670 120.685 119.950 0.108 0.000 2.603 110 F HA 0.792 5.344 4.527 0.042 0.000 0.317 110 F C -1.732 174.110 175.800 0.069 0.000 1.066 110 F CA -1.421 56.654 58.000 0.125 0.000 0.941 110 F CB 0.905 39.986 39.000 0.135 0.000 1.291 110 F HN -0.020 nan 8.300 nan 0.000 0.472 111 L N 2.178 123.412 121.223 0.018 0.000 2.319 111 L HA 0.553 4.917 4.340 0.039 0.000 0.267 111 L C -1.114 175.820 176.870 0.108 0.000 1.011 111 L CA -0.949 53.834 54.840 -0.095 0.000 0.818 111 L CB 1.813 43.816 42.059 -0.093 0.000 1.316 111 L HN 0.688 nan 8.230 nan 0.000 0.432 112 L N 2.509 123.803 121.223 0.119 0.000 2.259 112 L HA 0.484 4.848 4.340 0.039 0.000 0.288 112 L C -0.797 176.181 176.870 0.180 0.000 1.051 112 L CA -0.039 54.997 54.840 0.328 0.000 0.824 112 L CB 0.960 43.331 42.059 0.520 0.000 1.206 112 L HN 0.257 nan 8.230 nan 0.000 0.429 113 V N 4.546 124.492 119.914 0.054 0.000 2.347 113 V HA 0.680 4.824 4.120 0.039 0.000 0.280 113 V C 0.698 176.547 176.094 -0.409 0.000 1.021 113 V CA -0.551 61.612 62.300 -0.228 0.000 0.847 113 V CB 1.089 32.771 31.823 -0.236 0.000 0.990 113 V HN 0.831 nan 8.190 nan 0.000 0.444 114 G N 2.994 111.447 108.800 -0.577 0.000 2.372 114 G HA2 0.650 4.633 3.960 0.039 0.000 0.323 114 G HA3 0.650 4.633 3.960 0.039 0.000 0.323 114 G C -0.046 174.587 174.900 -0.444 0.000 1.152 114 G CA -0.194 44.398 45.100 -0.846 0.000 0.906 114 G HN 0.759 nan 8.290 nan 0.000 0.460 115 T N -0.640 113.698 114.554 -0.359 0.000 2.919 115 T HA 0.475 4.848 4.350 0.039 0.000 0.282 115 T C 0.439 175.090 174.700 -0.083 0.000 1.020 115 T CA -0.498 61.495 62.100 -0.178 0.000 0.994 115 T CB 1.300 70.089 68.868 -0.131 0.000 1.180 115 T HN 0.667 nan 8.240 nan 0.000 0.566 116 Q N -0.193 119.582 119.800 -0.042 0.000 2.461 116 Q HA -0.192 4.172 4.340 0.039 0.000 0.273 116 Q C 1.173 177.174 176.000 0.001 0.000 1.163 116 Q CA 0.724 56.524 55.803 -0.006 0.000 0.929 116 Q CB -1.874 26.872 28.738 0.013 0.000 1.334 116 Q HN 0.829 nan 8.270 nan 0.000 0.499 117 I N -1.868 118.696 120.570 -0.010 0.000 2.916 117 I HA -0.173 4.020 4.170 0.039 0.000 0.267 117 I C 1.736 177.859 176.117 0.010 0.000 1.263 117 I CA 1.719 63.022 61.300 0.005 0.000 1.471 117 I CB -0.335 37.664 38.000 -0.001 0.000 1.089 117 I HN 0.195 nan 8.210 nan 0.000 0.468 118 D N 1.829 122.233 120.400 0.008 0.000 2.317 118 D HA -0.152 4.511 4.640 0.039 0.000 0.211 118 D C 1.949 178.255 176.300 0.010 0.000 0.966 118 D CA 0.696 54.701 54.000 0.009 0.000 0.876 118 D CB -0.378 40.428 40.800 0.008 0.000 0.927 118 D HN 0.506 nan 8.370 nan 0.000 0.519 119 L N -0.009 121.223 121.223 0.013 0.000 2.465 119 L HA 0.058 4.421 4.340 0.039 0.000 0.224 119 L C 2.683 179.563 176.870 0.016 0.000 1.145 119 L CA 0.161 55.011 54.840 0.016 0.000 0.834 119 L CB -0.183 41.889 42.059 0.022 0.000 0.944 119 L HN -0.085 nan 8.230 nan 0.000 0.451 120 R N 0.318 120.828 120.500 0.017 0.000 2.159 120 R HA -0.133 4.231 4.340 0.039 0.000 0.237 120 R C 0.255 176.562 176.300 0.010 0.000 1.131 120 R CA 1.060 57.170 56.100 0.016 0.000 0.982 120 R CB -0.162 30.149 30.300 0.018 0.000 0.868 120 R HN 0.370 nan 8.270 nan 0.000 0.453 121 D N 0.401 120.806 120.400 0.008 0.000 2.587 121 D HA 0.065 4.728 4.640 0.039 0.000 0.233 121 D C -0.857 175.445 176.300 0.003 0.000 1.213 121 D CA 0.186 54.188 54.000 0.005 0.000 0.827 121 D CB 0.128 40.930 40.800 0.003 0.000 1.006 121 D HN 0.048 nan 8.370 nan 0.000 0.490 122 D N -0.189 120.214 120.400 0.005 0.000 2.408 122 D HA 0.238 4.902 4.640 0.039 0.000 0.243 122 D C -1.703 174.600 176.300 0.005 0.000 1.075 122 D CA -2.220 51.783 54.000 0.005 0.000 0.832 122 D CB 2.445 43.249 40.800 0.007 0.000 1.162 122 D HN -0.239 nan 8.370 nan 0.000 0.515 123 P HA -0.180 nan 4.420 nan 0.000 0.213 123 P C 1.414 178.718 177.300 0.005 0.000 1.170 123 P CA 0.880 63.982 63.100 0.003 0.000 0.898 123 P CB 0.156 31.857 31.700 0.002 0.000 0.787 124 S N -1.501 114.202 115.700 0.006 0.000 2.368 124 S HA -0.208 4.285 4.470 0.039 0.000 0.226 124 S C 1.985 176.591 174.600 0.011 0.000 1.044 124 S CA 2.444 60.648 58.200 0.008 0.000 1.062 124 S CB -1.423 61.782 63.200 0.008 0.000 0.931 124 S HN 0.150 nan 8.310 nan 0.000 0.440 125 T N 2.247 116.809 114.554 0.012 0.000 2.737 125 T HA 0.068 4.442 4.350 0.039 0.000 0.265 125 T C 1.795 176.505 174.700 0.015 0.000 1.038 125 T CA 1.406 63.516 62.100 0.017 0.000 1.144 125 T CB -0.398 68.481 68.868 0.019 0.000 0.866 125 T HN 0.378 nan 8.240 nan 0.000 0.434 126 I N 1.515 122.092 120.570 0.012 0.000 2.151 126 I HA -0.239 3.954 4.170 0.039 0.000 0.243 126 I C 3.241 179.363 176.117 0.008 0.000 1.080 126 I CA 1.976 63.281 61.300 0.009 0.000 1.339 126 I CB -0.654 37.350 38.000 0.006 0.000 1.039 126 I HN 0.402 nan 8.210 nan 0.000 0.409 127 E N 1.209 121.414 120.200 0.008 0.000 2.085 127 E HA -0.322 4.052 4.350 0.039 0.000 0.194 127 E C 2.166 178.772 176.600 0.009 0.000 0.994 127 E CA 1.802 58.206 56.400 0.007 0.000 0.801 127 E CB -0.676 29.028 29.700 0.007 0.000 0.743 127 E HN 0.510 nan 8.360 nan 0.000 0.453 128 K N -0.308 120.100 120.400 0.012 0.000 2.063 128 K HA -0.107 4.237 4.320 0.039 0.000 0.208 128 K C 2.360 178.969 176.600 0.015 0.000 1.048 128 K CA 1.504 57.800 56.287 0.015 0.000 0.928 128 K CB -0.343 32.168 32.500 0.019 0.000 0.713 128 K HN 0.419 nan 8.250 nan 0.000 0.442 129 L N 0.398 121.629 121.223 0.015 0.000 2.027 129 L HA -0.134 4.229 4.340 0.039 0.000 0.206 129 L C 2.694 179.569 176.870 0.008 0.000 1.074 129 L CA 1.267 56.115 54.840 0.013 0.000 0.745 129 L CB -0.618 41.447 42.059 0.011 0.000 0.898 129 L HN 0.233 nan 8.230 nan 0.000 0.433 130 A N 0.721 123.544 122.820 0.006 0.000 1.892 130 A HA -0.298 4.046 4.320 0.039 0.000 0.218 130 A C 2.560 180.146 177.584 0.005 0.000 1.188 130 A CA 2.659 54.698 52.037 0.003 0.000 0.631 130 A CB -0.928 18.074 19.000 0.003 0.000 0.822 130 A HN 0.361 nan 8.150 nan 0.000 0.447 131 K N -0.266 120.138 120.400 0.007 0.000 2.519 131 K HA -0.086 4.258 4.320 0.039 0.000 0.196 131 K C 1.219 177.823 176.600 0.008 0.000 1.041 131 K CA 1.678 57.970 56.287 0.007 0.000 0.954 131 K CB -1.163 31.343 32.500 0.009 0.000 0.774 131 K HN 0.818 nan 8.250 nan 0.000 0.480 132 N N -1.457 117.248 118.700 0.008 0.000 2.170 132 N HA 0.131 4.895 4.740 0.039 0.000 0.222 132 N C -0.251 175.263 175.510 0.006 0.000 1.218 132 N CA 0.712 53.767 53.050 0.009 0.000 0.889 132 N CB 0.296 38.791 38.487 0.013 0.000 1.083 132 N HN 0.384 nan 8.380 nan 0.000 0.520 133 K N 0.608 121.010 120.400 0.003 0.000 3.549 133 K HA -0.201 4.143 4.320 0.039 0.000 0.275 133 K C -0.744 175.855 176.600 -0.003 0.000 1.060 133 K CA 1.325 57.612 56.287 -0.000 0.000 0.812 133 K CB -2.679 29.820 32.500 -0.000 0.000 1.374 133 K HN 0.594 nan 8.250 nan 0.000 0.455 134 Q N -1.339 118.459 119.800 -0.003 0.000 2.377 134 Q HA 0.776 5.140 4.340 0.039 0.000 0.279 134 Q C -0.270 175.724 176.000 -0.011 0.000 1.049 134 Q CA -0.294 55.504 55.803 -0.008 0.000 0.825 134 Q CB 2.200 30.937 28.738 -0.002 0.000 1.401 134 Q HN 0.995 nan 8.270 nan 0.000 0.404 135 K N 1.057 121.443 120.400 -0.023 0.000 2.328 135 K HA 0.756 5.100 4.320 0.039 0.000 0.246 135 K C -2.875 173.705 176.600 -0.033 0.000 0.955 135 K CA -1.756 54.517 56.287 -0.023 0.000 0.817 135 K CB 0.448 32.932 32.500 -0.028 0.000 1.208 135 K HN 0.351 nan 8.250 nan 0.000 0.432 136 P HA 0.139 nan 4.420 nan 0.000 0.267 136 P C -0.106 177.161 177.300 -0.055 0.000 1.200 136 P CA -0.604 62.488 63.100 -0.013 0.000 0.772 136 P CB 0.154 31.860 31.700 0.010 0.000 0.855 137 I N 1.388 121.907 120.570 -0.084 0.000 2.775 137 I HA -0.016 4.177 4.170 0.039 0.000 0.290 137 I C 1.344 177.414 176.117 -0.078 0.000 1.203 137 I CA 0.704 61.885 61.300 -0.198 0.000 1.433 137 I CB -0.767 37.048 38.000 -0.308 0.000 1.354 137 I HN 0.422 nan 8.210 nan 0.000 0.579 138 T N 3.955 118.444 114.554 -0.108 0.000 2.934 138 T HA 0.407 4.781 4.350 0.039 0.000 0.283 138 T C -1.813 172.869 174.700 -0.030 0.000 1.005 138 T CA -1.832 60.245 62.100 -0.039 0.000 1.041 138 T CB 2.051 70.895 68.868 -0.041 0.000 1.042 138 T HN 0.267 nan 8.240 nan 0.000 0.505 139 P HA -0.155 nan 4.420 nan 0.000 0.213 139 P C 1.287 178.566 177.300 -0.035 0.000 1.176 139 P CA 1.394 64.541 63.100 0.078 0.000 0.919 139 P CB 0.018 31.788 31.700 0.116 0.000 0.791 140 E N -1.038 119.153 120.200 -0.015 0.000 2.049 140 E HA -0.210 4.164 4.350 0.039 0.000 0.198 140 E C 2.136 178.703 176.600 -0.054 0.000 1.007 140 E CA 2.052 58.438 56.400 -0.023 0.000 0.809 140 E CB -1.735 27.959 29.700 -0.010 0.000 0.749 140 E HN 0.302 nan 8.360 nan 0.000 0.450 141 T N -0.441 114.067 114.554 -0.076 0.000 2.737 141 T HA -0.225 4.148 4.350 0.039 0.000 0.269 141 T C 1.825 176.489 174.700 -0.060 0.000 1.040 141 T CA 1.842 63.892 62.100 -0.084 0.000 1.142 141 T CB -0.302 68.472 68.868 -0.156 0.000 0.861 141 T HN 0.217 nan 8.240 nan 0.000 0.456 142 A N 0.209 122.929 122.820 -0.166 0.000 2.016 142 A HA 0.149 4.493 4.320 0.039 0.000 0.217 142 A C 2.134 179.542 177.584 -0.293 0.000 1.162 142 A CA 1.509 53.389 52.037 -0.261 0.000 0.662 142 A CB -0.559 17.943 19.000 -0.829 0.000 0.812 142 A HN 0.603 nan 8.150 nan 0.000 0.450 143 E N 0.220 120.311 120.200 -0.181 0.000 2.038 143 E HA -0.214 4.160 4.350 0.039 0.000 0.195 143 E C 1.998 178.598 176.600 0.001 0.000 1.000 143 E CA 1.754 58.138 56.400 -0.027 0.000 0.803 143 E CB -0.132 29.576 29.700 0.014 0.000 0.750 143 E HN 0.541 nan 8.360 nan 0.000 0.448 144 K N 0.872 121.272 120.400 -0.000 0.000 1.977 144 K HA -0.178 4.166 4.320 0.039 0.000 0.218 144 K C 2.000 178.616 176.600 0.028 0.000 1.051 144 K CA 1.645 57.943 56.287 0.018 0.000 0.953 144 K CB -0.881 31.631 32.500 0.020 0.000 0.727 144 K HN 0.193 nan 8.250 nan 0.000 0.445 145 L N -0.008 121.241 121.223 0.044 0.000 2.010 145 L HA -0.324 4.040 4.340 0.039 0.000 0.219 145 L C 2.268 179.152 176.870 0.022 0.000 1.077 145 L CA 2.042 56.886 54.840 0.008 0.000 0.773 145 L CB -0.865 41.151 42.059 -0.071 0.000 0.892 145 L HN 0.488 nan 8.230 nan 0.000 0.436 146 A N 0.839 123.686 122.820 0.044 0.000 1.859 146 A HA -0.321 4.023 4.320 0.039 0.000 0.218 146 A C 2.171 179.787 177.584 0.053 0.000 1.209 146 A CA 2.700 54.783 52.037 0.078 0.000 0.639 146 A CB -0.867 18.195 19.000 0.102 0.000 0.835 146 A HN 0.694 nan 8.150 nan 0.000 0.450 147 R N -0.939 119.582 120.500 0.035 0.000 2.081 147 R HA -0.127 4.237 4.340 0.039 0.000 0.235 147 R C 1.455 177.780 176.300 0.041 0.000 1.131 147 R CA 1.528 57.644 56.100 0.026 0.000 0.960 147 R CB -0.927 29.384 30.300 0.019 0.000 0.856 147 R HN 0.391 nan 8.270 nan 0.000 0.436 148 D N 1.685 122.109 120.400 0.040 0.000 2.103 148 D HA -0.153 4.511 4.640 0.039 0.000 0.190 148 D C 1.997 178.334 176.300 0.063 0.000 0.997 148 D CA 1.376 55.399 54.000 0.039 0.000 0.833 148 D CB -0.220 40.595 40.800 0.025 0.000 0.961 148 D HN 0.242 nan 8.370 nan 0.000 0.447 149 L N -0.266 121.012 121.223 0.092 0.000 2.610 149 L HA -0.017 4.347 4.340 0.039 0.000 0.232 149 L C 1.161 178.205 176.870 0.289 0.000 1.149 149 L CA 0.595 55.530 54.840 0.159 0.000 0.872 149 L CB -0.611 41.547 42.059 0.164 0.000 0.992 149 L HN 0.196 nan 8.230 nan 0.000 0.447 150 K N -0.355 120.152 120.400 0.179 0.000 3.200 150 K HA -0.064 4.280 4.320 0.039 0.000 0.272 150 K C 0.267 176.861 176.600 -0.011 0.000 1.150 150 K CA 0.675 57.035 56.287 0.123 0.000 0.801 150 K CB -2.779 29.812 32.500 0.153 0.000 1.269 150 K HN 0.464 nan 8.250 nan 0.000 0.500 151 A N -0.092 122.576 122.820 -0.254 0.000 2.332 151 A HA 0.713 5.057 4.320 0.039 0.000 0.258 151 A C 1.824 179.123 177.584 -0.475 0.000 1.087 151 A CA 0.186 51.633 52.037 -0.982 0.000 0.802 151 A CB 1.028 19.628 19.000 -0.667 0.000 1.042 151 A HN 1.191 nan 8.150 nan 0.000 0.489 152 V N 0.684 120.313 119.914 -0.476 0.000 2.287 152 V HA -0.101 4.042 4.120 0.039 0.000 0.248 152 V C 1.116 177.123 176.094 -0.145 0.000 1.053 152 V CA 2.656 64.821 62.300 -0.226 0.000 1.027 152 V CB -1.204 30.511 31.823 -0.179 0.000 0.646 152 V HN 1.086 nan 8.190 nan 0.000 0.447 153 K N -1.961 118.356 120.400 -0.139 0.000 2.644 153 K HA 0.376 4.720 4.320 0.039 0.000 0.284 153 K C -1.486 175.136 176.600 0.036 0.000 1.023 153 K CA -0.855 55.409 56.287 -0.037 0.000 0.809 153 K CB 1.337 33.821 32.500 -0.027 0.000 1.504 153 K HN -0.090 nan 8.250 nan 0.000 0.365 154 Y N 0.981 121.262 120.300 -0.031 0.000 2.409 154 Y HA 0.614 5.186 4.550 0.037 0.000 0.343 154 Y C -1.247 174.643 175.900 -0.016 0.000 0.973 154 Y CA -0.546 57.562 58.100 0.012 0.000 1.064 154 Y CB 2.058 40.571 38.460 0.089 0.000 1.207 154 Y HN 0.649 nan 8.280 nan 0.000 0.452 155 V N 2.609 122.011 119.914 -0.853 0.000 3.007 155 V HA 0.802 4.945 4.120 0.039 0.000 0.311 155 V C -1.393 174.128 176.094 -0.955 0.000 1.120 155 V CA -0.929 60.932 62.300 -0.732 0.000 0.980 155 V CB 1.756 33.329 31.823 -0.417 0.000 1.033 155 V HN 0.927 nan 8.190 nan 0.000 0.429 156 E N 2.037 121.881 120.200 -0.592 0.000 2.383 156 E HA 0.856 5.229 4.350 0.039 0.000 0.275 156 E C -0.946 175.510 176.600 -0.241 0.000 0.918 156 E CA -0.743 55.413 56.400 -0.407 0.000 0.764 156 E CB 2.335 31.894 29.700 -0.235 0.000 1.252 156 E HN 1.534 nan 8.360 nan 0.000 0.449 157 C N -0.389 118.797 119.300 -0.190 0.000 3.311 157 C HA 0.839 5.322 4.460 0.039 0.000 0.325 157 C C -0.799 174.146 174.990 -0.075 0.000 1.352 157 C CA -0.825 58.118 59.018 -0.126 0.000 1.308 157 C CB 1.133 28.780 27.740 -0.155 0.000 1.619 157 C HN 0.716 nan 8.230 nan 0.000 0.469 158 S N 0.376 116.060 115.700 -0.028 0.000 2.498 158 S HA 0.632 5.126 4.470 0.039 0.000 0.317 158 S C 0.929 175.554 174.600 0.041 0.000 1.090 158 S CA 0.277 58.479 58.200 0.004 0.000 1.089 158 S CB 1.386 64.596 63.200 0.017 0.000 0.997 158 S HN 2.010 nan 8.310 nan 0.000 0.470 159 A N 4.797 127.649 122.820 0.054 0.000 1.940 159 A HA -0.045 4.298 4.320 0.039 0.000 0.219 159 A C 1.919 179.582 177.584 0.131 0.000 1.176 159 A CA 1.656 53.757 52.037 0.106 0.000 0.631 159 A CB -0.765 18.305 19.000 0.117 0.000 0.814 159 A HN 0.882 nan 8.150 nan 0.000 0.446 160 L N 0.298 121.576 121.223 0.092 0.000 2.027 160 L HA -0.072 4.291 4.340 0.039 0.000 0.206 160 L C 2.362 179.298 176.870 0.109 0.000 1.074 160 L CA 2.944 57.834 54.840 0.084 0.000 0.745 160 L CB -0.853 41.225 42.059 0.031 0.000 0.898 160 L HN 0.507 nan 8.230 nan 0.000 0.433 161 T N -4.681 109.927 114.554 0.089 0.000 3.069 161 T HA 0.113 4.487 4.350 0.039 0.000 0.252 161 T C 0.931 175.716 174.700 0.142 0.000 1.053 161 T CA 0.266 62.421 62.100 0.093 0.000 0.964 161 T CB -0.018 68.876 68.868 0.043 0.000 1.005 161 T HN 0.471 nan 8.240 nan 0.000 0.532 162 Q N 0.388 120.274 119.800 0.144 0.000 2.439 162 Q HA -0.185 4.178 4.340 0.039 0.000 0.247 162 Q C -0.614 175.437 176.000 0.085 0.000 0.899 162 Q CA 0.819 56.701 55.803 0.131 0.000 1.201 162 Q CB -1.298 27.542 28.738 0.169 0.000 1.608 162 Q HN 0.656 nan 8.270 nan 0.000 0.563 163 K N -0.093 120.341 120.400 0.058 0.000 2.368 163 K HA 0.277 4.620 4.320 0.039 0.000 0.282 163 K C 1.210 177.806 176.600 -0.007 0.000 1.035 163 K CA 0.682 56.985 56.287 0.027 0.000 0.973 163 K CB 0.736 33.248 32.500 0.020 0.000 0.957 163 K HN 0.340 nan 8.250 nan 0.000 0.474 164 G N 1.999 110.785 108.800 -0.024 0.000 2.225 164 G HA2 -0.282 3.701 3.960 0.039 0.000 0.254 164 G HA3 -0.282 3.701 3.960 0.039 0.000 0.254 164 G C 0.653 175.489 174.900 -0.107 0.000 0.988 164 G CA 0.275 45.330 45.100 -0.075 0.000 0.625 164 G HN 0.550 nan 8.290 nan 0.000 0.527 165 L N 1.146 122.337 121.223 -0.053 0.000 2.017 165 L HA 0.173 4.537 4.340 0.039 0.000 0.208 165 L C 2.718 179.499 176.870 -0.149 0.000 1.073 165 L CA 3.224 58.029 54.840 -0.058 0.000 0.745 165 L CB -0.519 41.591 42.059 0.085 0.000 0.894 165 L HN 0.442 nan 8.230 nan 0.000 0.432 166 K N -0.584 119.784 120.400 -0.053 0.000 2.002 166 K HA -0.255 4.089 4.320 0.039 0.000 0.209 166 K C 2.119 178.658 176.600 -0.102 0.000 1.048 166 K CA 1.865 58.128 56.287 -0.041 0.000 0.930 166 K CB -0.434 32.123 32.500 0.096 0.000 0.714 166 K HN 0.541 nan 8.250 nan 0.000 0.438 167 N N 0.226 118.869 118.700 -0.096 0.000 2.061 167 N HA -0.196 4.568 4.740 0.039 0.000 0.193 167 N C 1.769 177.161 175.510 -0.198 0.000 1.030 167 N CA 1.788 54.768 53.050 -0.117 0.000 0.856 167 N CB -0.051 38.371 38.487 -0.108 0.000 1.023 167 N HN 0.046 nan 8.380 nan 0.000 0.424 168 V N 0.681 120.410 119.914 -0.308 0.000 2.231 168 V HA -0.259 3.885 4.120 0.039 0.000 0.250 168 V C 1.911 177.694 176.094 -0.519 0.000 1.058 168 V CA 2.007 64.016 62.300 -0.485 0.000 1.022 168 V CB -0.864 30.532 31.823 -0.712 0.000 0.640 168 V HN 0.294 nan 8.190 nan 0.000 0.445 169 F N -0.075 119.671 119.950 -0.340 0.000 2.407 169 F HA -0.042 4.509 4.527 0.039 0.000 0.299 169 F C 2.135 177.832 175.800 -0.172 0.000 1.097 169 F CA 0.927 58.758 58.000 -0.281 0.000 1.422 169 F CB -0.576 38.167 39.000 -0.429 0.000 1.067 169 F HN 0.199 nan 8.300 nan 0.000 0.539 170 D N 0.499 120.885 120.400 -0.025 0.000 2.081 170 D HA -0.147 4.517 4.640 0.039 0.000 0.194 170 D C 2.172 178.427 176.300 -0.076 0.000 0.986 170 D CA 1.276 55.258 54.000 -0.031 0.000 0.837 170 D CB -0.421 40.360 40.800 -0.031 0.000 0.985 170 D HN 0.153 nan 8.370 nan 0.000 0.448 171 E N 0.845 120.982 120.200 -0.106 0.000 2.130 171 E HA -0.189 4.184 4.350 0.039 0.000 0.196 171 E C 2.055 178.586 176.600 -0.115 0.000 0.998 171 E CA 0.925 57.258 56.400 -0.113 0.000 0.806 171 E CB -0.322 29.297 29.700 -0.135 0.000 0.738 171 E HN 0.227 nan 8.360 nan 0.000 0.459 172 A N 1.260 124.005 122.820 -0.126 0.000 1.917 172 A HA -0.201 4.143 4.320 0.039 0.000 0.219 172 A C 2.320 179.857 177.584 -0.078 0.000 1.182 172 A CA 1.489 53.468 52.037 -0.096 0.000 0.633 172 A CB -0.649 18.305 19.000 -0.076 0.000 0.819 172 A HN 0.205 nan 8.150 nan 0.000 0.448 173 I N -0.616 119.900 120.570 -0.091 0.000 2.286 173 I HA -0.191 4.003 4.170 0.039 0.000 0.245 173 I C 2.348 178.351 176.117 -0.190 0.000 1.104 173 I CA 0.758 61.959 61.300 -0.163 0.000 1.397 173 I CB -0.385 37.467 38.000 -0.247 0.000 1.072 173 I HN 0.294 nan 8.210 nan 0.000 0.417 174 L N 0.907 122.040 121.223 -0.150 0.000 1.990 174 L HA -0.248 4.116 4.340 0.039 0.000 0.213 174 L C 2.881 179.695 176.870 -0.092 0.000 1.072 174 L CA 1.711 56.480 54.840 -0.118 0.000 0.755 174 L CB -0.825 41.181 42.059 -0.088 0.000 0.889 174 L HN 0.250 nan 8.230 nan 0.000 0.432 175 A N -0.234 122.536 122.820 -0.084 0.000 1.969 175 A HA -0.088 4.255 4.320 0.039 0.000 0.218 175 A C 2.443 179.996 177.584 -0.052 0.000 1.169 175 A CA 1.531 53.529 52.037 -0.066 0.000 0.635 175 A CB -0.605 18.352 19.000 -0.072 0.000 0.810 175 A HN 0.421 nan 8.150 nan 0.000 0.445 176 A N -0.943 121.838 122.820 -0.064 0.000 2.119 176 A HA 0.331 4.675 4.320 0.039 0.000 0.217 176 A C 1.186 178.742 177.584 -0.047 0.000 1.153 176 A CA 0.371 52.376 52.037 -0.053 0.000 0.692 176 A CB -0.294 18.668 19.000 -0.064 0.000 0.799 176 A HN 0.453 nan 8.150 nan 0.000 0.458 177 L N 0.000 121.184 121.223 -0.064 0.000 2.949 177 L HA 0.000 4.364 4.340 0.039 0.000 0.249 177 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 177 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502