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 2obi_1_A DATA FIRST_RESID 6 DATA SEQUENCE DDWRCARSMH EFSAKDIDGH MVNLDKYRGF VCIVTNVASQ CGKTEVNYTQ DATA SEQUENCE LVDLHARYAE CGLRILAFPC NQFGKQEPGS NEEIKEFAAG YNVKFDMFSK DATA SEQUENCE ICVNGDDAHP LWKWMKIQPK GKGILGNAIK WNFTKFLIDK NGCVVKRYGP DATA SEQUENCE MEEPLVIEKD LPHYF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.374 176.300 0.123 0.000 2.045 6 D CA 0.000 54.063 54.000 0.105 0.000 0.868 6 D CB 0.000 40.685 40.800 -0.191 0.000 0.688 7 D N 0.600 121.028 120.400 0.047 0.000 2.895 7 D HA 0.078 4.719 4.640 0.002 0.000 0.258 7 D C 1.609 177.867 176.300 -0.069 0.000 1.311 7 D CA -0.619 53.330 54.000 -0.085 0.000 0.843 7 D CB -0.812 39.944 40.800 -0.073 0.000 1.055 7 D HN 0.501 nan 8.370 nan 0.000 0.486 8 W N 0.527 121.891 121.300 0.108 0.000 2.350 8 W HA -0.100 4.560 4.660 0.001 0.000 0.289 8 W C 1.371 178.079 176.519 0.314 0.000 1.215 8 W CA 0.104 57.598 57.345 0.248 0.000 1.236 8 W CB -0.722 28.939 29.460 0.335 0.000 1.130 8 W HN 0.132 nan 8.180 nan 0.000 0.541 9 R N 0.604 120.789 120.500 -0.525 0.000 2.148 9 R HA -0.086 4.255 4.340 0.002 0.000 0.227 9 R C 1.716 178.010 176.300 -0.009 0.000 1.103 9 R CA 1.766 57.615 56.100 -0.419 0.000 0.983 9 R CB -0.394 29.383 30.300 -0.872 0.000 0.874 9 R HN 0.139 nan 8.270 nan 0.000 0.451 10 C N 0.485 119.765 119.300 -0.033 0.000 2.697 10 C HA 0.385 4.847 4.460 0.002 0.000 0.267 10 C C 1.086 176.115 174.990 0.065 0.000 1.278 10 C CA -0.713 58.311 59.018 0.010 0.000 1.708 10 C CB -0.854 26.856 27.740 -0.049 0.000 1.860 10 C HN 0.460 nan 8.230 nan 0.000 0.589 11 A N 0.762 123.649 122.820 0.112 0.000 2.445 11 A HA 0.331 4.652 4.320 0.002 0.000 0.242 11 A C 1.289 179.001 177.584 0.214 0.000 1.075 11 A CA 0.046 52.062 52.037 -0.036 0.000 0.777 11 A CB 0.120 18.881 19.000 -0.399 0.000 1.013 11 A HN 0.594 nan 8.150 nan 0.000 0.493 12 R N -0.108 120.440 120.500 0.080 0.000 2.437 12 R HA 0.290 4.632 4.340 0.002 0.000 0.257 12 R C 0.051 176.475 176.300 0.206 0.000 0.927 12 R CA 0.846 57.079 56.100 0.221 0.000 1.078 12 R CB 0.257 30.621 30.300 0.107 0.000 1.161 12 R HN 0.722 nan 8.270 nan 0.000 0.529 13 S N -0.940 114.679 115.700 -0.136 0.000 2.547 13 S HA 0.134 4.605 4.470 0.002 0.000 0.270 13 S C 0.313 174.506 174.600 -0.678 0.000 1.150 13 S CA -0.773 57.255 58.200 -0.288 0.000 0.850 13 S CB 1.507 64.575 63.200 -0.221 0.000 1.118 13 S HN 0.242 nan 8.310 nan 0.000 0.461 14 M N 2.701 121.943 119.600 -0.597 0.000 2.195 14 M HA -0.142 4.339 4.480 0.002 0.000 0.260 14 M C 1.169 177.481 176.300 0.021 0.000 1.066 14 M CA 2.002 57.122 55.300 -0.300 0.000 1.089 14 M CB -0.439 32.081 32.600 -0.133 0.000 1.377 14 M HN 0.925 nan 8.290 nan 0.000 0.411 15 H N -0.491 118.570 119.070 -0.015 0.000 2.545 15 H HA -0.074 4.483 4.556 0.003 0.000 0.282 15 H C 1.235 176.530 175.328 -0.054 0.000 1.020 15 H CA 0.933 56.998 56.048 0.029 0.000 1.243 15 H CB -0.020 29.767 29.762 0.041 0.000 1.377 15 H HN 0.590 nan 8.280 nan 0.000 0.581 16 E N 0.258 120.387 120.200 -0.118 0.000 2.502 16 E HA 0.002 4.354 4.350 0.002 0.000 0.194 16 E C -0.509 175.791 176.600 -0.501 0.000 1.062 16 E CA 0.097 56.283 56.400 -0.356 0.000 0.867 16 E CB 0.343 29.691 29.700 -0.588 0.000 0.888 16 E HN 0.293 nan 8.360 nan 0.000 0.510 17 F N -0.128 119.778 119.950 -0.074 0.000 2.497 17 F HA 0.367 4.897 4.527 0.005 0.000 0.331 17 F C 0.473 176.316 175.800 0.072 0.000 1.060 17 F CA -0.772 57.218 58.000 -0.016 0.000 0.989 17 F CB 1.814 40.787 39.000 -0.045 0.000 1.245 17 F HN -0.371 nan 8.300 nan 0.000 0.486 18 S N 0.077 115.974 115.700 0.328 0.000 2.569 18 S HA 0.919 5.391 4.470 0.002 0.000 0.280 18 S C -1.309 173.514 174.600 0.372 0.000 1.111 18 S CA -0.748 57.615 58.200 0.271 0.000 0.887 18 S CB 2.065 65.366 63.200 0.169 0.000 1.095 18 S HN 0.826 nan 8.310 nan 0.000 0.476 19 A N 1.710 124.733 122.820 0.338 0.000 2.574 19 A HA 0.663 4.984 4.320 0.002 0.000 0.297 19 A C -1.410 176.402 177.584 0.380 0.000 1.062 19 A CA -0.889 51.386 52.037 0.396 0.000 0.686 19 A CB 1.069 20.206 19.000 0.228 0.000 1.285 19 A HN 0.647 nan 8.150 nan 0.000 0.403 20 K N 1.776 122.372 120.400 0.328 0.000 2.379 20 K HA 0.245 4.566 4.320 0.002 0.000 0.284 20 K C -0.208 176.541 176.600 0.248 0.000 1.044 20 K CA -0.201 56.213 56.287 0.212 0.000 0.974 20 K CB 0.501 33.097 32.500 0.160 0.000 0.962 20 K HN 0.840 nan 8.250 nan 0.000 0.474 21 D N 2.018 122.432 120.400 0.024 0.000 2.372 21 D HA -0.093 4.548 4.640 0.002 0.000 0.243 21 D C 0.861 177.106 176.300 -0.091 0.000 1.297 21 D CA -0.205 53.647 54.000 -0.247 0.000 0.958 21 D CB 0.569 41.172 40.800 -0.329 0.000 1.114 21 D HN 0.483 nan 8.370 nan 0.000 0.496 22 I N -0.765 119.719 120.570 -0.144 0.000 3.001 22 I HA -0.142 4.029 4.170 0.002 0.000 0.268 22 I C 0.491 176.600 176.117 -0.013 0.000 1.267 22 I CA 0.788 62.061 61.300 -0.045 0.000 1.472 22 I CB 0.026 37.998 38.000 -0.046 0.000 1.089 22 I HN 0.231 nan 8.210 nan 0.000 0.468 23 D N 0.532 120.923 120.400 -0.014 0.000 2.340 23 D HA 0.176 4.818 4.640 0.002 0.000 0.217 23 D C 1.520 177.847 176.300 0.045 0.000 1.081 23 D CA 0.881 54.888 54.000 0.012 0.000 0.842 23 D CB 0.666 41.468 40.800 0.003 0.000 0.934 23 D HN 0.463 nan 8.370 nan 0.000 0.511 24 G N 1.481 110.313 108.800 0.054 0.000 2.176 24 G HA2 -0.265 3.697 3.960 0.002 0.000 0.253 24 G HA3 -0.265 3.697 3.960 0.002 0.000 0.253 24 G C 0.314 175.276 174.900 0.104 0.000 0.979 24 G CA 0.149 45.292 45.100 0.071 0.000 0.641 24 G HN 0.591 nan 8.290 nan 0.000 0.530 25 H N 0.569 119.649 119.070 0.017 0.000 2.690 25 H HA 0.565 5.121 4.556 0.001 0.000 0.314 25 H C 0.571 175.935 175.328 0.060 0.000 1.069 25 H CA -0.421 55.642 56.048 0.025 0.000 1.436 25 H CB 0.731 30.492 29.762 -0.002 0.000 1.462 25 H HN 0.178 nan 8.280 nan 0.000 0.511 26 M N 5.611 125.062 119.600 -0.249 0.000 2.238 26 M HA 0.087 4.568 4.480 0.002 0.000 0.350 26 M C -1.424 174.556 176.300 -0.532 0.000 1.321 26 M CA 0.047 55.209 55.300 -0.229 0.000 1.097 26 M CB 0.191 32.766 32.600 -0.041 0.000 1.713 26 M HN 0.373 nan 8.290 nan 0.000 0.455 27 V N 6.311 126.089 119.914 -0.227 0.000 2.448 27 V HA 0.421 4.542 4.120 0.002 0.000 0.295 27 V C -0.350 175.802 176.094 0.097 0.000 1.025 27 V CA -1.069 61.175 62.300 -0.093 0.000 0.859 27 V CB 1.712 33.605 31.823 0.117 0.000 0.988 27 V HN 0.772 nan 8.190 nan 0.000 0.431 28 N N 4.594 123.339 118.700 0.075 0.000 2.411 28 N HA 0.288 5.030 4.740 0.002 0.000 0.259 28 N C 0.850 176.446 175.510 0.144 0.000 1.103 28 N CA -0.220 52.892 53.050 0.104 0.000 0.954 28 N CB 1.725 40.248 38.487 0.059 0.000 1.085 28 N HN 0.584 nan 8.380 nan 0.000 0.485 29 L N 1.009 122.375 121.223 0.239 0.000 2.622 29 L HA -0.108 4.233 4.340 0.002 0.000 0.233 29 L C 1.387 178.454 176.870 0.328 0.000 1.156 29 L CA 0.502 55.576 54.840 0.391 0.000 0.866 29 L CB -0.313 41.986 42.059 0.400 0.000 0.980 29 L HN 0.459 nan 8.230 nan 0.000 0.448 30 D N 1.057 121.545 120.400 0.146 0.000 2.350 30 D HA -0.235 4.406 4.640 0.002 0.000 0.216 30 D C 1.744 177.968 176.300 -0.128 0.000 0.968 30 D CA 0.872 54.854 54.000 -0.031 0.000 0.894 30 D CB -0.179 40.616 40.800 -0.009 0.000 0.909 30 D HN 0.451 nan 8.370 nan 0.000 0.520 31 K N -0.095 120.241 120.400 -0.107 0.000 2.281 31 K HA -0.214 4.108 4.320 0.002 0.000 0.203 31 K C 0.940 177.390 176.600 -0.250 0.000 1.046 31 K CA 0.898 57.054 56.287 -0.219 0.000 0.938 31 K CB -0.632 31.659 32.500 -0.348 0.000 0.737 31 K HN 0.164 nan 8.250 nan 0.000 0.458 32 Y N 1.532 121.863 120.300 0.051 0.000 2.490 32 Y HA 0.166 4.718 4.550 0.004 0.000 0.281 32 Y C 0.666 176.714 175.900 0.247 0.000 1.174 32 Y CA -0.552 57.661 58.100 0.190 0.000 1.295 32 Y CB -0.044 38.548 38.460 0.219 0.000 1.062 32 Y HN 0.002 nan 8.280 nan 0.000 0.522 33 R N 0.423 120.880 120.500 -0.072 0.000 2.538 33 R HA 0.224 4.565 4.340 0.002 0.000 0.282 33 R C 1.231 177.602 176.300 0.118 0.000 1.009 33 R CA 1.355 57.372 56.100 -0.138 0.000 1.063 33 R CB -0.177 29.953 30.300 -0.284 0.000 0.945 33 R HN 0.577 nan 8.270 nan 0.000 0.414 34 G N 3.246 112.107 108.800 0.101 0.000 2.234 34 G HA2 -0.272 3.689 3.960 0.002 0.000 0.235 34 G HA3 -0.272 3.689 3.960 0.002 0.000 0.235 34 G C -0.226 174.545 174.900 -0.215 0.000 0.997 34 G CA -0.104 44.927 45.100 -0.115 0.000 0.623 34 G HN 0.510 nan 8.290 nan 0.000 0.514 35 F N 0.586 120.666 119.950 0.216 0.000 2.458 35 F HA 0.675 5.203 4.527 0.001 0.000 0.330 35 F C 0.659 176.610 175.800 0.251 0.000 1.082 35 F CA -1.072 57.080 58.000 0.253 0.000 0.995 35 F CB 2.044 41.226 39.000 0.302 0.000 1.170 35 F HN -0.019 nan 8.300 nan 0.000 0.478 36 V N 2.165 122.338 119.914 0.431 0.000 2.465 36 V HA 0.307 4.428 4.120 0.002 0.000 0.279 36 V C -0.397 175.840 176.094 0.238 0.000 1.045 36 V CA -0.598 61.869 62.300 0.278 0.000 0.938 36 V CB 0.902 32.874 31.823 0.249 0.000 0.986 36 V HN 0.831 nan 8.190 nan 0.000 0.467 37 C N 5.882 125.247 119.300 0.108 0.000 2.507 37 C HA 0.619 5.081 4.460 0.002 0.000 0.319 37 C C 0.034 175.006 174.990 -0.029 0.000 1.208 37 C CA -0.882 58.150 59.018 0.023 0.000 1.619 37 C CB 1.020 28.711 27.740 -0.081 0.000 2.230 37 C HN 0.724 nan 8.230 nan 0.000 0.492 38 I N 2.796 123.332 120.570 -0.057 0.000 2.304 38 I HA 0.363 4.534 4.170 0.002 0.000 0.291 38 I C -0.431 175.640 176.117 -0.076 0.000 1.018 38 I CA -0.083 61.175 61.300 -0.070 0.000 1.260 38 I CB 0.960 38.892 38.000 -0.114 0.000 1.390 38 I HN 0.330 nan 8.210 nan 0.000 0.475 39 V N 5.337 125.239 119.914 -0.020 0.000 2.370 39 V HA 0.491 4.613 4.120 0.002 0.000 0.283 39 V C 0.070 176.264 176.094 0.167 0.000 1.023 39 V CA -0.273 62.041 62.300 0.024 0.000 0.857 39 V CB 1.547 33.283 31.823 -0.145 0.000 0.985 39 V HN 0.779 nan 8.190 nan 0.000 0.443 40 T N 4.153 118.889 114.554 0.304 0.000 2.916 40 T HA 0.405 4.756 4.350 0.002 0.000 0.305 40 T C -0.974 173.987 174.700 0.435 0.000 1.119 40 T CA -0.833 61.480 62.100 0.356 0.000 1.008 40 T CB 1.344 70.301 68.868 0.149 0.000 1.129 40 T HN 0.820 nan 8.240 nan 0.000 0.480 41 N N 3.297 122.179 118.700 0.302 0.000 2.426 41 N HA 0.471 5.212 4.740 0.002 0.000 0.275 41 N C -0.049 175.222 175.510 -0.397 0.000 1.019 41 N CA -0.484 52.518 53.050 -0.080 0.000 0.941 41 N CB 1.547 39.822 38.487 -0.354 0.000 1.123 41 N HN 0.527 nan 8.380 nan 0.000 0.486 42 V N -1.323 118.343 119.914 -0.413 0.000 2.994 42 V HA 1.038 5.159 4.120 0.002 0.000 0.318 42 V C -0.231 175.565 176.094 -0.497 0.000 1.085 42 V CA -1.033 60.815 62.300 -0.754 0.000 0.998 42 V CB 1.074 32.752 31.823 -0.241 0.000 1.063 42 V HN 1.062 nan 8.190 nan 0.000 0.447 43 A N 1.243 123.834 122.820 -0.382 0.000 2.589 43 A HA 0.721 5.043 4.320 0.002 0.000 0.296 43 A C 0.171 177.843 177.584 0.147 0.000 1.062 43 A CA 0.116 52.097 52.037 -0.092 0.000 0.686 43 A CB 1.453 20.377 19.000 -0.127 0.000 1.282 43 A HN 1.021 nan 8.150 nan 0.000 0.404 44 S N -0.101 115.541 115.700 -0.098 0.000 2.486 44 S HA 0.041 4.513 4.470 0.002 0.000 0.220 44 S C 0.697 175.186 174.600 -0.184 0.000 1.011 44 S CA 0.774 58.684 58.200 -0.484 0.000 0.921 44 S CB 0.085 62.553 63.200 -1.219 0.000 0.785 44 S HN 0.665 nan 8.310 nan 0.000 0.517 45 Q N 0.472 120.254 119.800 -0.031 0.000 2.490 45 Q HA 0.359 4.701 4.340 0.002 0.000 0.397 45 Q C -0.959 175.132 176.000 0.152 0.000 0.937 45 Q CA -0.270 55.567 55.803 0.057 0.000 1.108 45 Q CB 0.928 29.674 28.738 0.014 0.000 1.336 45 Q HN 0.356 nan 8.270 nan 0.000 0.410 46 C N -1.856 117.585 119.300 0.236 0.000 2.634 46 C HA 0.678 5.139 4.460 0.002 0.000 0.313 46 C C 1.858 177.011 174.990 0.272 0.000 1.198 46 C CA -0.311 58.895 59.018 0.313 0.000 1.605 46 C CB 1.070 29.069 27.740 0.432 0.000 2.196 46 C HN 0.785 nan 8.230 nan 0.000 0.486 47 G N 2.105 111.048 108.800 0.238 0.000 2.470 47 G HA2 -0.114 3.848 3.960 0.002 0.000 0.220 47 G HA3 -0.114 3.848 3.960 0.002 0.000 0.220 47 G C 1.269 176.239 174.900 0.117 0.000 1.121 47 G CA 0.620 45.813 45.100 0.154 0.000 0.766 47 G HN 0.849 nan 8.290 nan 0.000 0.553 48 K N -0.065 120.415 120.400 0.134 0.000 2.426 48 K HA 0.111 4.433 4.320 0.002 0.000 0.193 48 K C 2.422 178.872 176.600 -0.250 0.000 1.028 48 K CA 0.503 56.771 56.287 -0.031 0.000 1.047 48 K CB 0.173 32.688 32.500 0.025 0.000 0.821 48 K HN 0.089 nan 8.250 nan 0.000 0.513 49 T N 1.402 115.963 114.554 0.010 0.000 2.652 49 T HA -0.215 4.137 4.350 0.002 0.000 0.267 49 T C 1.740 176.473 174.700 0.055 0.000 1.039 49 T CA 1.814 63.978 62.100 0.106 0.000 1.153 49 T CB -0.127 69.029 68.868 0.480 0.000 0.863 49 T HN 0.304 nan 8.240 nan 0.000 0.428 50 E N 0.532 120.815 120.200 0.139 0.000 2.031 50 E HA -0.095 4.257 4.350 0.002 0.000 0.193 50 E C 2.164 178.788 176.600 0.039 0.000 0.994 50 E CA 1.030 57.540 56.400 0.184 0.000 0.800 50 E CB -0.658 29.170 29.700 0.214 0.000 0.752 50 E HN 0.223 nan 8.360 nan 0.000 0.447 51 V N 0.901 120.795 119.914 -0.033 0.000 2.515 51 V HA -0.210 3.912 4.120 0.002 0.000 0.250 51 V C 1.768 177.775 176.094 -0.146 0.000 1.058 51 V CA 2.079 64.342 62.300 -0.062 0.000 1.064 51 V CB -0.490 31.297 31.823 -0.061 0.000 0.675 51 V HN 0.350 nan 8.190 nan 0.000 0.461 52 N N -0.967 117.535 118.700 -0.329 0.000 2.135 52 N HA -0.150 4.592 4.740 0.002 0.000 0.186 52 N C 1.826 177.173 175.510 -0.272 0.000 1.027 52 N CA 1.952 54.742 53.050 -0.434 0.000 0.849 52 N CB -0.316 37.562 38.487 -1.015 0.000 1.002 52 N HN 0.573 nan 8.380 nan 0.000 0.425 53 Y N 1.607 121.709 120.300 -0.331 0.000 2.181 53 Y HA -0.208 4.343 4.550 0.002 0.000 0.288 53 Y C 3.029 178.823 175.900 -0.177 0.000 1.146 53 Y CA 1.836 59.749 58.100 -0.312 0.000 1.164 53 Y CB -0.604 37.264 38.460 -0.987 0.000 0.982 53 Y HN 0.225 nan 8.280 nan 0.000 0.515 54 T N -2.076 112.481 114.554 0.004 0.000 2.746 54 T HA -0.248 4.103 4.350 0.002 0.000 0.267 54 T C 1.643 176.412 174.700 0.115 0.000 1.039 54 T CA 1.726 63.907 62.100 0.135 0.000 1.142 54 T CB -0.443 68.518 68.868 0.155 0.000 0.866 54 T HN 0.401 nan 8.240 nan 0.000 0.444 55 Q N 0.473 120.305 119.800 0.052 0.000 2.187 55 Q HA 0.202 4.543 4.340 0.002 0.000 0.199 55 Q C 2.486 178.527 176.000 0.069 0.000 0.957 55 Q CA 0.826 56.658 55.803 0.047 0.000 0.857 55 Q CB -0.300 28.435 28.738 -0.005 0.000 0.929 55 Q HN 0.512 nan 8.270 nan 0.000 0.453 56 L N -0.231 121.024 121.223 0.054 0.000 2.056 56 L HA -0.162 4.180 4.340 0.002 0.000 0.207 56 L C 2.296 179.329 176.870 0.271 0.000 1.078 56 L CA 0.686 55.552 54.840 0.042 0.000 0.749 56 L CB -0.357 41.629 42.059 -0.122 0.000 0.901 56 L HN 0.068 nan 8.230 nan 0.000 0.433 57 V N 0.086 120.244 119.914 0.408 0.000 2.343 57 V HA -0.325 3.797 4.120 0.002 0.000 0.247 57 V C 2.222 178.498 176.094 0.302 0.000 1.051 57 V CA 2.137 64.700 62.300 0.438 0.000 1.036 57 V CB -0.478 31.542 31.823 0.328 0.000 0.654 57 V HN 0.523 nan 8.190 nan 0.000 0.451 58 D N 0.089 120.616 120.400 0.212 0.000 2.084 58 D HA -0.164 4.478 4.640 0.002 0.000 0.194 58 D C 2.062 178.468 176.300 0.176 0.000 0.990 58 D CA 1.556 55.648 54.000 0.154 0.000 0.826 58 D CB -0.229 40.641 40.800 0.117 0.000 0.971 58 D HN 0.367 nan 8.370 nan 0.000 0.453 59 L N -0.301 121.053 121.223 0.218 0.000 2.042 59 L HA -0.183 4.158 4.340 0.002 0.000 0.210 59 L C 2.672 179.763 176.870 0.368 0.000 1.076 59 L CA 1.494 56.523 54.840 0.316 0.000 0.749 59 L CB -0.693 41.512 42.059 0.242 0.000 0.893 59 L HN 0.344 nan 8.230 nan 0.000 0.432 60 H N -0.093 119.113 119.070 0.225 0.000 2.353 60 H HA -0.176 4.381 4.556 0.002 0.000 0.300 60 H C 2.184 177.623 175.328 0.184 0.000 1.090 60 H CA 1.255 57.446 56.048 0.238 0.000 1.327 60 H CB 0.366 30.328 29.762 0.334 0.000 1.383 60 H HN 0.364 nan 8.280 nan 0.000 0.508 61 A N 1.367 124.228 122.820 0.069 0.000 1.883 61 A HA -0.187 4.135 4.320 0.002 0.000 0.217 61 A C 2.484 180.018 177.584 -0.083 0.000 1.186 61 A CA 1.618 53.628 52.037 -0.045 0.000 0.624 61 A CB -0.448 18.562 19.000 0.017 0.000 0.822 61 A HN 0.436 nan 8.150 nan 0.000 0.444 62 R N -2.944 117.509 120.500 -0.079 0.000 2.200 62 R HA 0.040 4.382 4.340 0.002 0.000 0.208 62 R C 0.570 176.605 176.300 -0.443 0.000 1.033 62 R CA 1.030 56.956 56.100 -0.289 0.000 1.000 62 R CB -0.016 30.047 30.300 -0.394 0.000 0.906 62 R HN 0.686 nan 8.270 nan 0.000 0.462 63 Y N -1.835 118.487 120.300 0.036 0.000 2.563 63 Y HA 0.341 4.892 4.550 0.002 0.000 0.250 63 Y C 1.683 177.582 175.900 -0.003 0.000 1.126 63 Y CA -0.286 57.824 58.100 0.017 0.000 1.231 63 Y CB 0.336 38.912 38.460 0.193 0.000 1.288 63 Y HN -0.043 nan 8.280 nan 0.000 0.537 64 A N 0.465 123.346 122.820 0.102 0.000 1.917 64 A HA -0.196 4.126 4.320 0.002 0.000 0.219 64 A C 2.070 179.710 177.584 0.094 0.000 1.182 64 A CA 1.991 54.087 52.037 0.098 0.000 0.633 64 A CB -0.257 18.656 19.000 -0.144 0.000 0.819 64 A HN 0.273 nan 8.150 nan 0.000 0.448 65 E N -0.652 119.554 120.200 0.010 0.000 2.268 65 E HA -0.126 4.226 4.350 0.002 0.000 0.195 65 E C 1.945 178.519 176.600 -0.044 0.000 0.995 65 E CA 0.983 57.384 56.400 0.002 0.000 0.836 65 E CB -0.481 29.200 29.700 -0.032 0.000 0.763 65 E HN 0.683 nan 8.360 nan 0.000 0.491 66 C N -0.619 118.591 119.300 -0.150 0.000 2.481 66 C HA 0.178 4.639 4.460 0.002 0.000 0.275 66 C C 1.763 176.543 174.990 -0.351 0.000 1.419 66 C CA 0.702 59.470 59.018 -0.418 0.000 1.773 66 C CB -0.500 26.662 27.740 -0.962 0.000 1.862 66 C HN 0.638 nan 8.230 nan 0.000 0.530 67 G N -0.553 108.240 108.800 -0.013 0.000 2.227 67 G HA2 -0.133 3.829 3.960 0.002 0.000 0.168 67 G HA3 -0.133 3.829 3.960 0.002 0.000 0.168 67 G C -0.198 175.031 174.900 0.549 0.000 1.006 67 G CA -0.164 45.119 45.100 0.306 0.000 0.684 67 G HN 0.340 nan 8.290 nan 0.000 0.489 68 L N 2.327 123.827 121.223 0.462 0.000 2.360 68 L HA 0.756 5.098 4.340 0.002 0.000 0.276 68 L C 0.288 177.417 176.870 0.430 0.000 1.121 68 L CA -0.450 54.684 54.840 0.491 0.000 0.845 68 L CB 0.346 42.701 42.059 0.493 0.000 1.143 68 L HN 0.164 nan 8.230 nan 0.000 0.452 69 R N 5.908 126.602 120.500 0.324 0.000 2.803 69 R HA 0.634 4.976 4.340 0.002 0.000 0.276 69 R C -1.162 175.145 176.300 0.012 0.000 0.978 69 R CA -0.721 55.497 56.100 0.198 0.000 0.939 69 R CB 1.788 32.217 30.300 0.215 0.000 1.179 69 R HN 0.650 nan 8.270 nan 0.000 0.472 70 I N 2.935 123.434 120.570 -0.119 0.000 2.466 70 I HA 0.312 4.484 4.170 0.002 0.000 0.289 70 I C -0.918 175.112 176.117 -0.145 0.000 1.026 70 I CA -1.008 60.116 61.300 -0.294 0.000 1.078 70 I CB 1.835 39.380 38.000 -0.758 0.000 1.249 70 I HN 0.149 nan 8.210 nan 0.000 0.429 71 L N 6.229 127.392 121.223 -0.099 0.000 2.298 71 L HA 0.666 5.008 4.340 0.002 0.000 0.284 71 L C 0.146 177.050 176.870 0.057 0.000 1.013 71 L CA -0.203 54.672 54.840 0.058 0.000 0.824 71 L CB 1.581 43.571 42.059 -0.115 0.000 1.221 71 L HN 0.652 nan 8.230 nan 0.000 0.418 72 A N 3.841 126.747 122.820 0.144 0.000 2.273 72 A HA 0.776 5.098 4.320 0.002 0.000 0.315 72 A C -1.045 176.564 177.584 0.041 0.000 1.256 72 A CA -0.262 51.870 52.037 0.158 0.000 0.851 72 A CB 0.100 19.295 19.000 0.325 0.000 1.172 72 A HN 0.457 nan 8.150 nan 0.000 0.508 73 F N 4.003 124.045 119.950 0.153 0.000 2.347 73 F HA 0.399 4.926 4.527 0.001 0.000 0.366 73 F C -2.200 173.556 175.800 -0.074 0.000 1.107 73 F CA -2.156 55.877 58.000 0.055 0.000 1.058 73 F CB 1.912 40.883 39.000 -0.049 0.000 1.236 73 F HN 0.356 nan 8.300 nan 0.000 0.456 74 P HA 0.089 nan 4.420 nan 0.000 0.269 74 P C -0.833 176.424 177.300 -0.072 0.000 1.209 74 P CA -0.202 62.899 63.100 0.001 0.000 0.776 74 P CB 0.848 32.567 31.700 0.033 0.000 0.876 75 C N 3.391 122.608 119.300 -0.138 0.000 2.871 75 C HA 0.364 4.825 4.460 0.002 0.000 0.378 75 C C 0.580 175.456 174.990 -0.190 0.000 1.052 75 C CA -0.386 58.519 59.018 -0.188 0.000 1.250 75 C CB 0.265 27.859 27.740 -0.242 0.000 1.689 75 C HN 0.570 nan 8.230 nan 0.000 0.506 76 N N 2.039 120.611 118.700 -0.213 0.000 2.276 76 N HA 0.158 4.899 4.740 0.002 0.000 0.212 76 N C 1.195 176.507 175.510 -0.331 0.000 1.127 76 N CA 0.279 53.197 53.050 -0.219 0.000 0.834 76 N CB 0.178 38.570 38.487 -0.159 0.000 1.014 76 N HN 0.835 nan 8.380 nan 0.000 0.491 77 Q N -0.901 118.576 119.800 -0.539 0.000 2.403 77 Q HA 0.114 4.456 4.340 0.002 0.000 0.203 77 Q C -0.685 174.638 176.000 -1.129 0.000 0.932 77 Q CA 0.507 55.806 55.803 -0.839 0.000 0.945 77 Q CB 0.297 28.398 28.738 -1.063 0.000 1.045 77 Q HN 0.289 nan 8.270 nan 0.000 0.511 78 F N -0.106 119.530 119.950 -0.523 0.000 2.434 78 F HA 0.389 4.918 4.527 0.002 0.000 0.367 78 F C 0.874 176.194 175.800 -0.801 0.000 1.093 78 F CA -0.752 56.651 58.000 -0.996 0.000 1.085 78 F CB 1.361 39.391 39.000 -1.617 0.000 1.322 78 F HN 0.010 nan 8.300 nan 0.000 0.452 79 G N 2.155 110.833 108.800 -0.203 0.000 2.168 79 G HA2 -0.372 3.589 3.960 0.002 0.000 0.257 79 G HA3 -0.372 3.589 3.960 0.002 0.000 0.257 79 G C 0.599 175.508 174.900 0.016 0.000 0.997 79 G CA 0.242 45.404 45.100 0.104 0.000 0.708 79 G HN 0.714 nan 8.290 nan 0.000 0.520 80 K N -1.739 118.610 120.400 -0.084 0.000 3.156 80 K HA -0.269 4.052 4.320 0.002 0.000 0.266 80 K C 1.047 177.614 176.600 -0.054 0.000 0.966 80 K CA 1.353 57.593 56.287 -0.079 0.000 0.719 80 K CB -0.980 31.493 32.500 -0.044 0.000 1.333 80 K HN 0.720 nan 8.250 nan 0.000 0.468 81 Q N 0.289 120.046 119.800 -0.072 0.000 2.280 81 Q HA 0.006 4.347 4.340 0.002 0.000 0.201 81 Q C 0.039 175.996 176.000 -0.071 0.000 0.890 81 Q CA 0.249 56.033 55.803 -0.032 0.000 0.947 81 Q CB 0.382 29.136 28.738 0.025 0.000 1.081 81 Q HN 0.247 nan 8.270 nan 0.000 0.502 82 E N 0.625 120.765 120.200 -0.100 0.000 3.898 82 E HA 0.115 4.466 4.350 0.002 0.000 0.219 82 E C -2.112 174.433 176.600 -0.092 0.000 1.207 82 E CA -1.700 54.636 56.400 -0.108 0.000 1.240 82 E CB 0.673 30.305 29.700 -0.113 0.000 1.239 82 E HN -0.038 nan 8.360 nan 0.000 0.422 83 P HA 0.085 nan 4.420 nan 0.000 0.231 83 P C 0.725 177.995 177.300 -0.049 0.000 1.168 83 P CA 0.285 63.349 63.100 -0.060 0.000 0.779 83 P CB 0.451 32.124 31.700 -0.046 0.000 0.844 84 G N 0.643 109.411 108.800 -0.053 0.000 2.588 84 G HA2 0.343 4.305 3.960 0.002 0.000 0.281 84 G HA3 0.343 4.305 3.960 0.002 0.000 0.281 84 G C -0.049 174.838 174.900 -0.022 0.000 1.236 84 G CA -0.111 44.968 45.100 -0.034 0.000 0.969 84 G HN 0.239 nan 8.290 nan 0.000 0.504 85 S N -0.492 115.203 115.700 -0.008 0.000 2.600 85 S HA 0.071 4.542 4.470 0.002 0.000 0.265 85 S C 1.277 175.883 174.600 0.009 0.000 1.325 85 S CA -0.403 57.797 58.200 0.000 0.000 1.002 85 S CB 0.979 64.182 63.200 0.005 0.000 0.921 85 S HN 0.529 nan 8.310 nan 0.000 0.554 86 N N 1.123 119.832 118.700 0.014 0.000 2.149 86 N HA -0.149 4.593 4.740 0.002 0.000 0.188 86 N C 1.622 177.148 175.510 0.026 0.000 1.019 86 N CA 1.559 54.623 53.050 0.023 0.000 0.857 86 N CB -0.537 37.965 38.487 0.026 0.000 0.997 86 N HN 0.859 nan 8.380 nan 0.000 0.426 87 E N 0.933 121.146 120.200 0.020 0.000 2.077 87 E HA -0.155 4.197 4.350 0.002 0.000 0.193 87 E C 1.460 178.079 176.600 0.030 0.000 0.989 87 E CA 0.971 57.383 56.400 0.020 0.000 0.800 87 E CB 0.131 29.840 29.700 0.014 0.000 0.746 87 E HN 0.420 nan 8.360 nan 0.000 0.452 88 E N 0.120 120.339 120.200 0.031 0.000 2.077 88 E HA -0.178 4.173 4.350 0.002 0.000 0.193 88 E C 2.126 178.776 176.600 0.082 0.000 0.989 88 E CA 1.072 57.500 56.400 0.047 0.000 0.800 88 E CB -0.049 29.668 29.700 0.029 0.000 0.746 88 E HN 0.347 nan 8.360 nan 0.000 0.452 89 I N 1.250 121.860 120.570 0.066 0.000 2.315 89 I HA -0.263 3.908 4.170 0.002 0.000 0.248 89 I C 2.556 178.761 176.117 0.146 0.000 1.117 89 I CA 1.023 62.386 61.300 0.105 0.000 1.404 89 I CB -0.186 37.855 38.000 0.070 0.000 1.071 89 I HN 0.014 nan 8.210 nan 0.000 0.419 90 K N 1.350 121.801 120.400 0.086 0.000 2.057 90 K HA -0.223 4.098 4.320 0.002 0.000 0.207 90 K C 1.939 178.570 176.600 0.051 0.000 1.049 90 K CA 1.663 57.984 56.287 0.057 0.000 0.931 90 K CB -0.024 32.489 32.500 0.021 0.000 0.714 90 K HN 0.333 nan 8.250 nan 0.000 0.440 91 E N -0.286 119.949 120.200 0.058 0.000 2.077 91 E HA -0.208 4.143 4.350 0.002 0.000 0.193 91 E C 1.847 178.476 176.600 0.048 0.000 0.989 91 E CA 1.369 57.792 56.400 0.039 0.000 0.800 91 E CB -0.218 29.508 29.700 0.043 0.000 0.746 91 E HN 0.319 nan 8.360 nan 0.000 0.452 92 F N 1.385 121.313 119.950 -0.036 0.000 2.134 92 F HA -0.208 4.320 4.527 0.002 0.000 0.299 92 F C 2.223 177.975 175.800 -0.079 0.000 1.097 92 F CA 1.523 59.492 58.000 -0.052 0.000 1.264 92 F CB -0.219 38.768 39.000 -0.021 0.000 1.001 92 F HN -0.051 nan 8.300 nan 0.000 0.479 93 A N 0.193 123.049 122.820 0.061 0.000 1.969 93 A HA -0.030 4.292 4.320 0.002 0.000 0.218 93 A C 2.342 179.869 177.584 -0.094 0.000 1.169 93 A CA 1.480 53.486 52.037 -0.052 0.000 0.635 93 A CB -1.476 17.573 19.000 0.082 0.000 0.810 93 A HN 0.486 nan 8.150 nan 0.000 0.445 94 A N -0.444 122.325 122.820 -0.086 0.000 2.019 94 A HA 0.143 4.464 4.320 0.002 0.000 0.219 94 A C 2.278 179.775 177.584 -0.145 0.000 1.164 94 A CA 1.651 53.631 52.037 -0.095 0.000 0.644 94 A CB -1.179 17.780 19.000 -0.069 0.000 0.805 94 A HN 0.736 nan 8.150 nan 0.000 0.449 95 G N -2.339 106.314 108.800 -0.246 0.000 2.509 95 G HA2 -0.120 3.842 3.960 0.002 0.000 0.218 95 G HA3 -0.120 3.842 3.960 0.002 0.000 0.218 95 G C 1.081 175.711 174.900 -0.450 0.000 1.124 95 G CA 0.863 45.740 45.100 -0.371 0.000 0.776 95 G HN 0.588 nan 8.290 nan 0.000 0.547 96 Y N 0.033 120.157 120.300 -0.295 0.000 2.457 96 Y HA 0.187 4.739 4.550 0.002 0.000 0.263 96 Y C 0.879 176.722 175.900 -0.095 0.000 1.164 96 Y CA -0.507 57.482 58.100 -0.186 0.000 1.274 96 Y CB 0.302 38.648 38.460 -0.189 0.000 1.097 96 Y HN 0.102 nan 8.280 nan 0.000 0.523 97 N N -0.771 117.928 118.700 -0.001 0.000 2.754 97 N HA -0.166 4.576 4.740 0.002 0.000 0.248 97 N C -0.750 174.752 175.510 -0.013 0.000 1.093 97 N CA 0.551 53.597 53.050 -0.007 0.000 0.699 97 N CB -1.808 36.687 38.487 0.014 0.000 1.016 97 N HN 0.001 nan 8.380 nan 0.000 0.552 98 V N 0.704 120.568 119.914 -0.082 0.000 2.493 98 V HA -0.069 4.052 4.120 0.002 0.000 0.292 98 V C 1.566 177.503 176.094 -0.262 0.000 1.016 98 V CA 0.777 62.890 62.300 -0.311 0.000 1.097 98 V CB 0.815 32.349 31.823 -0.482 0.000 0.947 98 V HN 0.223 nan 8.190 nan 0.000 0.479 99 K N 4.061 124.358 120.400 -0.171 0.000 2.402 99 K HA 0.227 4.549 4.320 0.002 0.000 0.204 99 K C 0.317 176.958 176.600 0.069 0.000 1.056 99 K CA -0.069 56.233 56.287 0.025 0.000 1.069 99 K CB 0.482 33.093 32.500 0.185 0.000 0.888 99 K HN 0.663 nan 8.250 nan 0.000 0.546 100 F N 0.528 120.440 119.950 -0.062 0.000 2.251 100 F HA 0.359 4.887 4.527 0.002 0.000 0.302 100 F C 0.051 175.788 175.800 -0.105 0.000 1.143 100 F CA -1.224 56.580 58.000 -0.326 0.000 1.104 100 F CB 0.056 38.706 39.000 -0.582 0.000 1.516 100 F HN -0.244 nan 8.300 nan 0.000 0.511 101 D N 1.945 122.532 120.400 0.311 0.000 2.313 101 D HA 0.221 4.863 4.640 0.002 0.000 0.239 101 D C -0.156 176.194 176.300 0.085 0.000 1.142 101 D CA 0.068 54.130 54.000 0.103 0.000 0.847 101 D CB 1.233 42.125 40.800 0.153 0.000 1.082 101 D HN 0.279 nan 8.370 nan 0.000 0.480 102 M N 2.186 121.722 119.600 -0.106 0.000 2.264 102 M HA 0.375 4.856 4.480 0.002 0.000 0.352 102 M C -0.311 175.768 176.300 -0.368 0.000 1.173 102 M CA -0.450 54.808 55.300 -0.070 0.000 1.075 102 M CB 0.631 33.220 32.600 -0.019 0.000 1.621 102 M HN 0.177 nan 8.290 nan 0.000 0.457 103 F N -0.202 119.624 119.950 -0.207 0.000 2.541 103 F HA 0.427 4.955 4.527 0.001 0.000 0.331 103 F C 1.012 176.754 175.800 -0.097 0.000 1.057 103 F CA -0.514 57.335 58.000 -0.252 0.000 0.975 103 F CB 1.301 39.868 39.000 -0.721 0.000 1.246 103 F HN 0.439 nan 8.300 nan 0.000 0.484 104 S N 0.834 116.625 115.700 0.152 0.000 2.568 104 S HA 0.047 4.518 4.470 0.002 0.000 0.282 104 S C -0.009 174.680 174.600 0.148 0.000 1.338 104 S CA -0.560 57.715 58.200 0.125 0.000 1.045 104 S CB 0.352 63.626 63.200 0.123 0.000 0.873 104 S HN 0.425 nan 8.310 nan 0.000 0.516 105 K N 2.078 122.529 120.400 0.085 0.000 2.489 105 K HA 0.162 4.484 4.320 0.002 0.000 0.278 105 K C -0.057 176.569 176.600 0.042 0.000 1.000 105 K CA 0.250 56.566 56.287 0.047 0.000 1.012 105 K CB -0.035 32.466 32.500 0.001 0.000 0.903 105 K HN 0.598 nan 8.250 nan 0.000 0.485 106 I N -0.410 120.151 120.570 -0.014 0.000 3.264 106 I HA 0.405 4.576 4.170 0.002 0.000 0.315 106 I C -0.952 175.056 176.117 -0.181 0.000 1.154 106 I CA -1.246 60.015 61.300 -0.065 0.000 0.962 106 I CB 1.734 39.690 38.000 -0.074 0.000 1.265 106 I HN 0.416 nan 8.210 nan 0.000 0.463 107 C N 1.528 120.713 119.300 -0.192 0.000 2.370 107 C HA 0.521 4.982 4.460 0.002 0.000 0.354 107 C C 1.638 176.419 174.990 -0.348 0.000 1.218 107 C CA -0.135 58.728 59.018 -0.258 0.000 2.154 107 C CB 1.097 28.721 27.740 -0.194 0.000 2.391 107 C HN 0.638 nan 8.230 nan 0.000 0.540 108 V N 0.110 119.785 119.914 -0.398 0.000 3.621 108 V HA 0.304 4.426 4.120 0.002 0.000 0.263 108 V C 0.355 176.367 176.094 -0.138 0.000 1.272 108 V CA 0.694 62.745 62.300 -0.415 0.000 1.080 108 V CB -0.505 30.915 31.823 -0.673 0.000 0.816 108 V HN 0.799 nan 8.190 nan 0.000 0.451 109 N N 0.713 119.329 118.700 -0.139 0.000 2.328 109 N HA 0.726 5.467 4.740 0.002 0.000 0.299 109 N C 0.222 175.668 175.510 -0.106 0.000 1.179 109 N CA 0.802 53.804 53.050 -0.078 0.000 0.793 109 N CB 1.788 40.251 38.487 -0.041 0.000 1.366 109 N HN 0.681 nan 8.380 nan 0.000 0.493 110 G N 0.534 109.292 108.800 -0.070 0.000 2.796 110 G HA2 -0.225 3.737 3.960 0.002 0.000 0.571 110 G HA3 -0.225 3.737 3.960 0.002 0.000 0.571 110 G C -0.093 174.768 174.900 -0.066 0.000 1.370 110 G CA -0.236 44.826 45.100 -0.063 0.000 0.856 110 G HN 0.508 nan 8.290 nan 0.000 0.538 111 D N -0.012 120.363 120.400 -0.042 0.000 2.218 111 D HA -0.006 4.636 4.640 0.002 0.000 0.204 111 D C 1.595 177.867 176.300 -0.047 0.000 0.976 111 D CA 1.465 55.450 54.000 -0.024 0.000 0.853 111 D CB 0.007 40.806 40.800 -0.003 0.000 0.939 111 D HN 0.442 nan 8.370 nan 0.000 0.481 112 D N 0.220 120.580 120.400 -0.066 0.000 2.328 112 D HA 0.151 4.793 4.640 0.002 0.000 0.221 112 D C 0.493 176.730 176.300 -0.105 0.000 1.072 112 D CA -0.029 53.926 54.000 -0.074 0.000 0.850 112 D CB 0.034 40.795 40.800 -0.065 0.000 0.922 112 D HN 0.022 nan 8.370 nan 0.000 0.516 113 A N 1.033 123.773 122.820 -0.133 0.000 2.531 113 A HA -0.070 4.251 4.320 0.002 0.000 0.236 113 A C 0.581 178.074 177.584 -0.152 0.000 1.062 113 A CA -0.005 51.939 52.037 -0.156 0.000 0.760 113 A CB -0.024 18.874 19.000 -0.171 0.000 0.995 113 A HN 0.268 nan 8.150 nan 0.000 0.501 114 H N 3.937 122.887 119.070 -0.200 0.000 3.001 114 H HA 0.022 4.579 4.556 0.002 0.000 0.334 114 H C -1.416 173.782 175.328 -0.217 0.000 1.034 114 H CA -0.664 55.289 56.048 -0.159 0.000 1.420 114 H CB 1.020 30.685 29.762 -0.161 0.000 1.405 114 H HN 0.382 nan 8.280 nan 0.000 0.593 115 P HA -0.182 nan 4.420 nan 0.000 0.220 115 P C 1.809 178.837 177.300 -0.453 0.000 1.148 115 P CA 0.537 63.423 63.100 -0.357 0.000 0.803 115 P CB 0.240 31.930 31.700 -0.017 0.000 0.782 116 L N -1.194 119.782 121.223 -0.412 0.000 2.042 116 L HA -0.057 4.285 4.340 0.002 0.000 0.210 116 L C 2.225 178.706 176.870 -0.647 0.000 1.076 116 L CA 1.794 56.058 54.840 -0.959 0.000 0.749 116 L CB -1.434 40.224 42.059 -0.667 0.000 0.893 116 L HN -0.144 nan 8.230 nan 0.000 0.432 117 W N 0.319 121.311 121.300 -0.513 0.000 2.418 117 W HA -0.076 4.585 4.660 0.002 0.000 0.292 117 W C 2.535 178.770 176.519 -0.472 0.000 1.213 117 W CA 1.321 58.364 57.345 -0.504 0.000 1.283 117 W CB -0.257 28.945 29.460 -0.430 0.000 1.119 117 W HN 0.036 nan 8.180 nan 0.000 0.542 118 K N -1.033 119.134 120.400 -0.388 0.000 2.044 118 K HA -0.265 4.056 4.320 0.002 0.000 0.210 118 K C 1.829 178.134 176.600 -0.492 0.000 1.049 118 K CA 1.995 57.841 56.287 -0.736 0.000 0.927 118 K CB -0.956 30.525 32.500 -1.698 0.000 0.713 118 K HN 0.224 nan 8.250 nan 0.000 0.443 119 W N 1.623 122.650 121.300 -0.456 0.000 2.355 119 W HA -0.138 4.526 4.660 0.006 0.000 0.309 119 W C 1.956 178.353 176.519 -0.204 0.000 1.206 119 W CA 1.404 58.727 57.345 -0.036 0.000 1.284 119 W CB -0.101 29.340 29.460 -0.031 0.000 1.145 119 W HN -0.066 nan 8.180 nan 0.000 0.502 120 M N 0.495 119.829 119.600 -0.444 0.000 2.117 120 M HA -0.227 4.255 4.480 0.002 0.000 0.262 120 M C 1.949 177.876 176.300 -0.621 0.000 1.065 120 M CA 1.844 56.642 55.300 -0.837 0.000 1.114 120 M CB -0.621 31.129 32.600 -1.416 0.000 1.361 120 M HN -0.065 nan 8.290 nan 0.000 0.408 121 K N 0.558 120.722 120.400 -0.394 0.000 2.362 121 K HA -0.080 4.242 4.320 0.002 0.000 0.200 121 K C 1.575 178.125 176.600 -0.083 0.000 1.046 121 K CA 0.953 57.179 56.287 -0.102 0.000 0.952 121 K CB -0.216 32.268 32.500 -0.025 0.000 0.753 121 K HN 0.533 nan 8.250 nan 0.000 0.466 122 I N -2.015 118.464 120.570 -0.152 0.000 3.956 122 I HA 0.072 4.244 4.170 0.002 0.000 0.333 122 I C -0.104 175.891 176.117 -0.203 0.000 1.302 122 I CA -0.492 60.747 61.300 -0.101 0.000 1.122 122 I CB 0.230 38.246 38.000 0.027 0.000 1.013 122 I HN -0.179 nan 8.210 nan 0.000 0.405 123 Q N 2.227 121.814 119.800 -0.354 0.000 2.373 123 Q HA 0.209 4.550 4.340 0.002 0.000 0.255 123 Q C -1.566 174.318 176.000 -0.195 0.000 0.980 123 Q CA -1.785 53.797 55.803 -0.369 0.000 0.882 123 Q CB 0.519 28.924 28.738 -0.555 0.000 1.249 123 Q HN 0.045 nan 8.270 nan 0.000 0.438 124 P HA -0.174 nan 4.420 nan 0.000 0.216 124 P C 0.547 177.794 177.300 -0.089 0.000 1.154 124 P CA 1.558 64.602 63.100 -0.093 0.000 0.865 124 P CB 0.379 32.037 31.700 -0.070 0.000 0.789 125 K N -1.434 118.907 120.400 -0.099 0.000 2.417 125 K HA 0.236 4.557 4.320 0.002 0.000 0.196 125 K C 1.727 178.276 176.600 -0.085 0.000 1.023 125 K CA 0.486 56.715 56.287 -0.096 0.000 1.122 125 K CB -0.431 32.014 32.500 -0.092 0.000 0.850 125 K HN 0.177 nan 8.250 nan 0.000 0.521 126 G N 0.661 109.427 108.800 -0.057 0.000 3.020 126 G HA2 -0.004 3.958 3.960 0.002 0.000 0.217 126 G HA3 -0.004 3.958 3.960 0.002 0.000 0.217 126 G C 0.371 175.314 174.900 0.071 0.000 1.144 126 G CA -0.194 44.963 45.100 0.094 0.000 0.760 126 G HN 0.113 nan 8.290 nan 0.000 0.548 127 K N 0.561 120.948 120.400 -0.021 0.000 2.258 127 K HA 0.427 4.748 4.320 0.002 0.000 0.264 127 K C 0.744 177.329 176.600 -0.025 0.000 1.007 127 K CA -0.003 56.274 56.287 -0.016 0.000 0.941 127 K CB 1.108 33.587 32.500 -0.034 0.000 0.966 127 K HN 0.129 nan 8.250 nan 0.000 0.480 128 G N 1.201 109.998 108.800 -0.006 0.000 2.557 128 G HA2 0.516 4.478 3.960 0.002 0.000 0.302 128 G HA3 0.516 4.478 3.960 0.002 0.000 0.302 128 G C -0.543 174.344 174.900 -0.022 0.000 1.311 128 G CA -0.871 44.219 45.100 -0.017 0.000 1.030 128 G HN 0.470 nan 8.290 nan 0.000 0.509 129 I N -0.011 120.546 120.570 -0.022 0.000 2.359 129 I HA 0.277 4.449 4.170 0.002 0.000 0.294 129 I C 0.046 176.161 176.117 -0.002 0.000 0.987 129 I CA -0.265 61.024 61.300 -0.018 0.000 1.225 129 I CB 1.441 39.425 38.000 -0.026 0.000 1.366 129 I HN 0.428 nan 8.210 nan 0.000 0.466 130 L N 6.270 127.493 121.223 0.001 0.000 3.533 130 L HA -0.217 4.124 4.340 0.002 0.000 0.477 130 L C 0.426 177.308 176.870 0.020 0.000 1.306 130 L CA 0.662 55.508 54.840 0.009 0.000 0.850 130 L CB -1.604 40.462 42.059 0.011 0.000 1.654 130 L HN 1.116 nan 8.230 nan 0.000 0.863 131 G N -0.517 108.294 108.800 0.018 0.000 2.707 131 G HA2 -0.222 3.739 3.960 0.002 0.000 0.686 131 G HA3 -0.222 3.739 3.960 0.002 0.000 0.686 131 G C 0.221 175.141 174.900 0.033 0.000 1.315 131 G CA -0.068 45.048 45.100 0.027 0.000 0.832 131 G HN 0.277 nan 8.290 nan 0.000 0.573 132 N N 0.300 119.026 118.700 0.043 0.000 2.353 132 N HA 0.309 5.051 4.740 0.002 0.000 0.185 132 N C 1.430 176.993 175.510 0.088 0.000 1.098 132 N CA 0.857 53.940 53.050 0.056 0.000 0.872 132 N CB 0.228 38.745 38.487 0.050 0.000 0.970 132 N HN 1.197 nan 8.380 nan 0.000 0.467 133 A N 1.487 124.359 122.820 0.087 0.000 2.561 133 A HA 0.096 4.417 4.320 0.002 0.000 0.234 133 A C 0.516 178.190 177.584 0.150 0.000 1.055 133 A CA -0.100 52.007 52.037 0.117 0.000 0.756 133 A CB 0.049 19.116 19.000 0.112 0.000 0.986 133 A HN 0.061 nan 8.150 nan 0.000 0.505 134 I N 2.731 123.424 120.570 0.205 0.000 2.618 134 I HA 0.031 4.203 4.170 0.002 0.000 0.284 134 I C 1.082 177.280 176.117 0.135 0.000 1.146 134 I CA 0.360 61.771 61.300 0.185 0.000 1.425 134 I CB 0.345 38.490 38.000 0.242 0.000 1.383 134 I HN 0.705 nan 8.210 nan 0.000 0.562 135 K N 4.940 125.345 120.400 0.009 0.000 2.211 135 K HA 0.102 4.424 4.320 0.002 0.000 0.201 135 K C 0.300 176.906 176.600 0.010 0.000 1.052 135 K CA 0.849 57.181 56.287 0.075 0.000 0.973 135 K CB 0.893 33.437 32.500 0.073 0.000 0.766 135 K HN 0.665 nan 8.250 nan 0.000 0.466 136 W N 0.644 121.509 121.300 -0.726 0.000 2.895 136 W HA 0.192 4.854 4.660 0.003 0.000 0.377 136 W C -1.200 174.723 176.519 -0.994 0.000 1.191 136 W CA -0.730 56.028 57.345 -0.979 0.000 1.179 136 W CB 0.734 30.008 29.460 -0.310 0.000 1.469 136 W HN -0.228 nan 8.180 nan 0.000 0.577 137 N N 1.374 119.551 118.700 -0.871 0.000 2.374 137 N HA 0.040 4.781 4.740 0.002 0.000 0.241 137 N C -0.383 175.086 175.510 -0.067 0.000 1.262 137 N CA 1.112 53.872 53.050 -0.483 0.000 0.880 137 N CB -0.126 38.158 38.487 -0.339 0.000 1.105 137 N HN 0.381 nan 8.380 nan 0.000 0.438 138 F N -2.018 117.890 119.950 -0.071 0.000 3.056 138 F HA -0.225 4.303 4.527 0.003 0.000 0.301 138 F C 0.478 176.272 175.800 -0.011 0.000 0.907 138 F CA 0.215 58.201 58.000 -0.023 0.000 1.113 138 F CB -2.566 36.425 39.000 -0.015 0.000 1.123 138 F HN 0.236 nan 8.300 nan 0.000 0.661 139 T N 0.557 115.168 114.554 0.094 0.000 2.913 139 T HA 0.544 4.895 4.350 0.002 0.000 0.297 139 T C 0.308 175.074 174.700 0.111 0.000 1.029 139 T CA -0.375 61.767 62.100 0.070 0.000 1.104 139 T CB 1.343 70.248 68.868 0.060 0.000 0.964 139 T HN 0.095 nan 8.240 nan 0.000 0.532 140 K N 1.679 122.072 120.400 -0.013 0.000 2.397 140 K HA 0.570 4.892 4.320 0.002 0.000 0.253 140 K C -1.299 175.215 176.600 -0.142 0.000 0.932 140 K CA -0.354 55.947 56.287 0.022 0.000 0.795 140 K CB 1.331 33.842 32.500 0.017 0.000 1.159 140 K HN 0.385 nan 8.250 nan 0.000 0.424 141 F N 2.277 122.209 119.950 -0.030 0.000 2.436 141 F HA 0.423 4.952 4.527 0.004 0.000 0.340 141 F C -0.339 175.427 175.800 -0.056 0.000 1.113 141 F CA -1.082 56.864 58.000 -0.089 0.000 1.022 141 F CB 1.156 39.998 39.000 -0.263 0.000 1.128 141 F HN 0.227 nan 8.300 nan 0.000 0.466 142 L N 5.446 126.742 121.223 0.122 0.000 2.275 142 L HA 0.561 4.903 4.340 0.002 0.000 0.288 142 L C -0.979 175.850 176.870 -0.068 0.000 1.046 142 L CA -0.280 54.573 54.840 0.022 0.000 0.805 142 L CB 0.321 42.407 42.059 0.046 0.000 1.193 142 L HN 0.313 nan 8.230 nan 0.000 0.426 143 I N 4.292 124.813 120.570 -0.081 0.000 2.406 143 I HA 0.325 4.496 4.170 0.002 0.000 0.290 143 I C -0.208 175.856 176.117 -0.088 0.000 0.999 143 I CA -0.738 60.522 61.300 -0.066 0.000 1.124 143 I CB 1.353 39.341 38.000 -0.020 0.000 1.289 143 I HN 0.632 nan 8.210 nan 0.000 0.441 144 D N 5.920 126.259 120.400 -0.101 0.000 2.447 144 D HA 0.110 4.752 4.640 0.002 0.000 0.265 144 D C 0.946 177.314 176.300 0.113 0.000 1.250 144 D CA -0.452 53.527 54.000 -0.036 0.000 1.046 144 D CB 0.741 41.542 40.800 0.001 0.000 1.095 144 D HN 0.599 nan 8.370 nan 0.000 0.555 145 K N -0.813 119.687 120.400 0.167 0.000 2.362 145 K HA -0.073 4.248 4.320 0.002 0.000 0.200 145 K C 0.422 177.191 176.600 0.283 0.000 1.046 145 K CA 0.753 57.170 56.287 0.218 0.000 0.952 145 K CB -0.321 32.270 32.500 0.153 0.000 0.753 145 K HN 0.175 nan 8.250 nan 0.000 0.466 146 N N 0.526 119.343 118.700 0.196 0.000 2.280 146 N HA 0.054 4.796 4.740 0.002 0.000 0.192 146 N C 0.608 176.056 175.510 -0.104 0.000 1.109 146 N CA 0.861 54.016 53.050 0.175 0.000 0.855 146 N CB 1.197 39.750 38.487 0.110 0.000 0.974 146 N HN 0.539 nan 8.380 nan 0.000 0.482 147 G N 0.430 109.107 108.800 -0.205 0.000 2.141 147 G HA2 -0.258 3.704 3.960 0.002 0.000 0.242 147 G HA3 -0.258 3.704 3.960 0.002 0.000 0.242 147 G C 0.029 174.885 174.900 -0.073 0.000 0.982 147 G CA -0.063 44.740 45.100 -0.494 0.000 0.662 147 G HN 0.358 nan 8.290 nan 0.000 0.527 148 C N 0.538 119.857 119.300 0.031 0.000 2.365 148 C HA 0.635 5.096 4.460 0.002 0.000 0.351 148 C C 1.211 176.233 174.990 0.053 0.000 1.240 148 C CA -0.861 58.233 59.018 0.127 0.000 2.062 148 C CB 1.257 29.047 27.740 0.083 0.000 2.387 148 C HN 0.409 nan 8.230 nan 0.000 0.537 149 V N 4.389 124.310 119.914 0.011 0.000 2.521 149 V HA 0.119 4.241 4.120 0.002 0.000 0.286 149 V C 1.000 177.049 176.094 -0.075 0.000 1.034 149 V CA 0.610 62.873 62.300 -0.062 0.000 1.045 149 V CB 0.966 32.694 31.823 -0.158 0.000 0.974 149 V HN 0.906 nan 8.190 nan 0.000 0.480 150 V N 1.868 121.718 119.914 -0.107 0.000 3.570 150 V HA 0.491 4.613 4.120 0.002 0.000 0.257 150 V C 0.395 176.418 176.094 -0.118 0.000 1.272 150 V CA 0.407 62.637 62.300 -0.118 0.000 1.079 150 V CB -0.075 31.602 31.823 -0.243 0.000 0.829 150 V HN 0.748 nan 8.190 nan 0.000 0.454 151 K N 0.273 120.584 120.400 -0.149 0.000 2.587 151 K HA 0.579 4.900 4.320 0.002 0.000 0.276 151 K C -1.380 175.010 176.600 -0.349 0.000 0.956 151 K CA -0.700 55.420 56.287 -0.278 0.000 0.857 151 K CB 2.638 34.918 32.500 -0.366 0.000 1.431 151 K HN 0.273 nan 8.250 nan 0.000 0.420 152 R N 2.563 122.736 120.500 -0.545 0.000 2.621 152 R HA 0.444 4.786 4.340 0.002 0.000 0.292 152 R C -1.721 174.176 176.300 -0.672 0.000 0.969 152 R CA -0.490 55.232 56.100 -0.630 0.000 0.887 152 R CB 0.978 30.905 30.300 -0.621 0.000 1.180 152 R HN 0.550 nan 8.270 nan 0.000 0.450 153 Y N 0.982 121.082 120.300 -0.332 0.000 2.425 153 Y HA 0.490 5.041 4.550 0.002 0.000 0.344 153 Y C 0.804 176.592 175.900 -0.187 0.000 0.969 153 Y CA -0.677 57.302 58.100 -0.202 0.000 1.052 153 Y CB 2.341 40.714 38.460 -0.146 0.000 1.215 153 Y HN 0.795 nan 8.280 nan 0.000 0.451 154 G N 1.935 110.744 108.800 0.015 0.000 2.588 154 G HA2 0.317 4.279 3.960 0.002 0.000 0.281 154 G HA3 0.317 4.279 3.960 0.002 0.000 0.281 154 G C -1.961 172.962 174.900 0.038 0.000 1.236 154 G CA -1.620 43.476 45.100 -0.007 0.000 0.969 154 G HN 0.406 nan 8.290 nan 0.000 0.504 155 P HA -0.116 nan 4.420 nan 0.000 0.217 155 P C 1.923 179.269 177.300 0.077 0.000 1.148 155 P CA 1.309 64.475 63.100 0.111 0.000 0.828 155 P CB 0.145 31.930 31.700 0.143 0.000 0.783 156 M N -1.302 118.319 119.600 0.034 0.000 2.556 156 M HA 0.036 4.517 4.480 0.002 0.000 0.245 156 M C 0.306 176.608 176.300 0.004 0.000 1.128 156 M CA 0.741 56.047 55.300 0.010 0.000 1.069 156 M CB -0.850 31.745 32.600 -0.007 0.000 1.469 156 M HN 0.035 nan 8.290 nan 0.000 0.494 157 E N 2.707 122.917 120.200 0.017 0.000 2.052 157 E HA 0.123 4.474 4.350 0.002 0.000 0.283 157 E C -0.040 176.541 176.600 -0.032 0.000 1.071 157 E CA -0.227 56.182 56.400 0.016 0.000 0.851 157 E CB 0.372 30.122 29.700 0.084 0.000 1.066 157 E HN 0.384 nan 8.360 nan 0.000 0.396 158 E N 3.463 123.634 120.200 -0.048 0.000 2.398 158 E HA 0.015 4.367 4.350 0.002 0.000 0.263 158 E C -1.911 174.620 176.600 -0.115 0.000 1.046 158 E CA -1.606 54.747 56.400 -0.078 0.000 0.908 158 E CB 0.705 30.370 29.700 -0.058 0.000 0.963 158 E HN 0.108 nan 8.360 nan 0.000 0.431 159 P HA -0.179 nan 4.420 nan 0.000 0.217 159 P C 1.132 178.347 177.300 -0.143 0.000 1.148 159 P CA 1.154 64.155 63.100 -0.165 0.000 0.828 159 P CB 0.084 31.709 31.700 -0.125 0.000 0.783 160 L N -1.468 119.709 121.223 -0.076 0.000 2.265 160 L HA -0.124 4.217 4.340 0.002 0.000 0.215 160 L C 2.140 178.976 176.870 -0.058 0.000 1.117 160 L CA 0.885 55.702 54.840 -0.038 0.000 0.782 160 L CB -0.776 41.283 42.059 0.000 0.000 0.914 160 L HN -0.096 nan 8.230 nan 0.000 0.441 161 V N 0.333 120.193 119.914 -0.090 0.000 2.469 161 V HA -0.289 3.833 4.120 0.002 0.000 0.251 161 V C 2.211 178.232 176.094 -0.122 0.000 1.064 161 V CA 1.660 63.916 62.300 -0.074 0.000 1.066 161 V CB -0.337 31.460 31.823 -0.043 0.000 0.667 161 V HN 0.396 nan 8.190 nan 0.000 0.461 162 I N -0.134 120.259 120.570 -0.295 0.000 2.676 162 I HA -0.184 3.987 4.170 0.002 0.000 0.259 162 I C 2.460 178.479 176.117 -0.164 0.000 1.194 162 I CA 1.244 62.312 61.300 -0.386 0.000 1.473 162 I CB -0.348 37.291 38.000 -0.602 0.000 1.096 162 I HN 0.399 nan 8.210 nan 0.000 0.443 163 E N 2.407 122.540 120.200 -0.111 0.000 2.085 163 E HA -0.278 4.074 4.350 0.002 0.000 0.194 163 E C 2.127 178.686 176.600 -0.069 0.000 0.994 163 E CA 1.592 57.943 56.400 -0.082 0.000 0.801 163 E CB 0.038 29.759 29.700 0.035 0.000 0.743 163 E HN 0.559 nan 8.360 nan 0.000 0.453 164 K N -0.294 120.094 120.400 -0.021 0.000 2.362 164 K HA -0.112 4.210 4.320 0.002 0.000 0.200 164 K C 0.957 177.551 176.600 -0.010 0.000 1.046 164 K CA 1.467 57.754 56.287 -0.001 0.000 0.952 164 K CB 0.200 32.709 32.500 0.015 0.000 0.753 164 K HN 0.046 nan 8.250 nan 0.000 0.466 165 D N 1.116 121.516 120.400 0.000 0.000 2.333 165 D HA 0.043 4.684 4.640 0.002 0.000 0.208 165 D C 1.879 178.196 176.300 0.029 0.000 0.984 165 D CA 0.414 54.449 54.000 0.057 0.000 0.873 165 D CB 0.144 41.048 40.800 0.172 0.000 0.935 165 D HN 0.207 nan 8.370 nan 0.000 0.521 166 L N 0.903 122.033 121.223 -0.154 0.000 2.056 166 L HA -0.072 4.270 4.340 0.002 0.000 0.207 166 L C -0.472 175.982 176.870 -0.694 0.000 1.078 166 L CA 1.122 55.691 54.840 -0.452 0.000 0.749 166 L CB -1.509 40.133 42.059 -0.696 0.000 0.901 166 L HN -0.016 nan 8.230 nan 0.000 0.433 167 P HA -0.220 nan 4.420 nan 0.000 0.216 167 P C 1.295 178.501 177.300 -0.158 0.000 1.150 167 P CA 1.475 64.487 63.100 -0.147 0.000 0.843 167 P CB -0.081 31.641 31.700 0.036 0.000 0.787 168 H N -1.909 116.968 119.070 -0.321 0.000 2.489 168 H HA -0.159 4.398 4.556 0.003 0.000 0.295 168 H C 0.859 175.800 175.328 -0.646 0.000 1.082 168 H CA 1.626 57.381 56.048 -0.488 0.000 1.295 168 H CB -0.491 28.864 29.762 -0.678 0.000 1.380 168 H HN 0.200 nan 8.280 nan 0.000 0.548 169 Y N -1.956 118.203 120.300 -0.234 0.000 2.467 169 Y HA 0.189 4.740 4.550 0.002 0.000 0.250 169 Y C 0.097 175.958 175.900 -0.065 0.000 1.155 169 Y CA -0.633 57.346 58.100 -0.202 0.000 1.249 169 Y CB 0.200 38.562 38.460 -0.164 0.000 1.146 169 Y HN -0.001 nan 8.280 nan 0.000 0.524 170 F N 0.000 119.983 119.950 0.054 0.000 2.286 170 F HA 0.000 4.528 4.527 0.002 0.000 0.279 170 F CA 0.000 58.028 58.000 0.046 0.000 1.383 170 F CB 0.000 39.036 39.000 0.060 0.000 1.145 170 F HN 0.000 nan 8.300 nan 0.000 0.574