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 1bq7_1_F DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCP HCYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVA DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.765 176.000 -0.392 0.000 1.003 2 Q CA 0.000 55.563 55.803 -0.399 0.000 1.022 2 Q CB 0.000 28.583 28.738 -0.258 0.000 1.108 3 Y N 1.094 121.230 120.300 -0.273 0.000 2.393 3 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 3 Y C 0.341 176.250 175.900 0.016 0.000 1.029 3 Y CA 0.032 58.009 58.100 -0.206 0.000 1.239 3 Y CB 0.732 38.799 38.460 -0.655 0.000 1.170 3 Y HN 0.256 nan 8.280 nan 0.000 0.515 4 E N 1.510 121.812 120.200 0.171 0.000 2.288 4 E HA 0.159 4.509 4.350 0.000 0.000 0.268 4 E C -1.251 175.136 176.600 -0.355 0.000 0.885 4 E CA -1.142 55.266 56.400 0.013 0.000 0.767 4 E CB 1.963 31.640 29.700 -0.037 0.000 1.220 4 E HN 0.506 nan 8.360 nan 0.000 0.427 5 D N 0.563 120.711 120.400 -0.420 0.000 2.423 5 D HA 0.039 4.679 4.640 0.000 0.000 0.238 5 D C 0.997 177.063 176.300 -0.389 0.000 1.142 5 D CA 1.828 55.417 54.000 -0.686 0.000 0.884 5 D CB 0.967 41.633 40.800 -0.224 0.000 1.199 5 D HN 0.705 nan 8.370 nan 0.000 0.438 6 G N 3.087 111.677 108.800 -0.350 0.000 2.267 6 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 6 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 6 G C 1.090 175.908 174.900 -0.135 0.000 0.998 6 G CA 1.106 46.104 45.100 -0.170 0.000 0.620 6 G HN 0.605 nan 8.290 nan 0.000 0.529 7 K N 0.359 120.652 120.400 -0.178 0.000 2.315 7 K HA 0.237 4.557 4.320 0.000 0.000 0.215 7 K C 2.370 178.953 176.600 -0.029 0.000 1.047 7 K CA 1.254 57.496 56.287 -0.076 0.000 1.020 7 K CB -0.354 32.116 32.500 -0.050 0.000 1.211 7 K HN 0.262 nan 8.250 nan 0.000 0.462 8 Q N 0.285 120.104 119.800 0.032 0.000 2.280 8 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 8 Q C -0.889 175.211 176.000 0.166 0.000 0.903 8 Q CA -0.155 55.715 55.803 0.112 0.000 0.948 8 Q CB 0.191 29.026 28.738 0.162 0.000 1.058 8 Q HN 0.497 nan 8.270 nan 0.000 0.493 9 Y N -2.313 117.989 120.300 0.003 0.000 2.522 9 Y HA 0.529 5.079 4.550 0.000 0.000 0.326 9 Y C -1.144 174.782 175.900 0.044 0.000 1.198 9 Y CA -0.865 57.234 58.100 -0.002 0.000 1.112 9 Y CB 0.443 38.880 38.460 -0.039 0.000 1.342 9 Y HN 0.007 nan 8.280 nan 0.000 0.460 10 T N -0.205 114.395 114.554 0.077 0.000 2.949 10 T HA 0.849 5.199 4.350 0.000 0.000 0.287 10 T C -0.706 174.166 174.700 0.287 0.000 1.034 10 T CA -0.750 61.378 62.100 0.048 0.000 1.018 10 T CB 1.908 70.805 68.868 0.048 0.000 1.135 10 T HN 0.786 nan 8.240 nan 0.000 0.532 11 T N 1.658 116.359 114.554 0.246 0.000 2.856 11 T HA 0.543 4.893 4.350 0.000 0.000 0.283 11 T C -0.103 174.701 174.700 0.174 0.000 1.008 11 T CA -0.708 61.575 62.100 0.305 0.000 0.997 11 T CB 0.863 69.948 68.868 0.361 0.000 0.992 11 T HN 0.545 nan 8.240 nan 0.000 0.454 12 L N 2.997 124.304 121.223 0.139 0.000 2.416 12 L HA 0.255 4.595 4.340 0.000 0.000 0.272 12 L C 1.796 178.701 176.870 0.058 0.000 1.161 12 L CA -0.228 54.671 54.840 0.099 0.000 0.845 12 L CB 0.513 42.621 42.059 0.081 0.000 1.119 12 L HN 0.843 nan 8.230 nan 0.000 0.464 13 E N 2.383 122.613 120.200 0.049 0.000 2.502 13 E HA -0.051 4.299 4.350 0.000 0.000 0.194 13 E C -0.067 176.544 176.600 0.018 0.000 1.062 13 E CA 0.162 56.583 56.400 0.034 0.000 0.867 13 E CB 0.124 29.843 29.700 0.031 0.000 0.888 13 E HN 0.431 nan 8.360 nan 0.000 0.510 14 K N 1.012 121.418 120.400 0.011 0.000 3.050 14 K HA 0.258 4.578 4.320 0.000 0.000 0.185 14 K C -3.013 173.577 176.600 -0.017 0.000 1.147 14 K CA -2.059 54.226 56.287 -0.004 0.000 0.916 14 K CB 0.184 32.681 32.500 -0.006 0.000 1.119 14 K HN -0.165 nan 8.250 nan 0.000 0.605 15 P HA -0.057 nan 4.420 nan 0.000 0.260 15 P C 0.019 177.294 177.300 -0.041 0.000 1.172 15 P CA -0.144 62.927 63.100 -0.047 0.000 0.760 15 P CB 0.674 32.335 31.700 -0.064 0.000 0.773 16 V N 3.926 123.811 119.914 -0.048 0.000 2.427 16 V HA 0.274 4.394 4.120 0.000 0.000 0.268 16 V C 1.057 177.137 176.094 -0.024 0.000 1.046 16 V CA -0.262 62.015 62.300 -0.037 0.000 0.970 16 V CB 0.408 32.200 31.823 -0.051 0.000 1.001 16 V HN 0.722 nan 8.190 nan 0.000 0.476 17 A N 4.195 127.007 122.820 -0.014 0.000 2.340 17 A HA 0.636 4.956 4.320 0.000 0.000 0.268 17 A C 1.402 178.988 177.584 0.005 0.000 1.100 17 A CA 0.348 52.380 52.037 -0.008 0.000 0.803 17 A CB 0.342 19.338 19.000 -0.007 0.000 1.043 17 A HN 2.001 nan 8.150 nan 0.000 0.488 18 G N -0.277 108.528 108.800 0.008 0.000 2.162 18 G HA2 0.135 4.095 3.960 0.000 0.000 0.260 18 G HA3 0.135 4.095 3.960 0.000 0.000 0.260 18 G C 0.544 175.465 174.900 0.035 0.000 0.976 18 G CA 0.567 45.680 45.100 0.020 0.000 0.655 18 G HN 2.106 nan 8.290 nan 0.000 0.533 19 A N 0.352 123.190 122.820 0.031 0.000 2.354 19 A HA 0.746 5.066 4.320 0.000 0.000 0.269 19 A C -1.176 176.429 177.584 0.034 0.000 1.109 19 A CA -0.880 51.185 52.037 0.047 0.000 0.800 19 A CB 0.347 19.368 19.000 0.035 0.000 1.045 19 A HN 0.207 nan 8.150 nan 0.000 0.489 20 P HA 0.103 nan 4.420 nan 0.000 0.269 20 P C 0.658 177.962 177.300 0.007 0.000 1.215 20 P CA -0.233 62.870 63.100 0.005 0.000 0.780 20 P CB 0.477 32.152 31.700 -0.041 0.000 0.898 21 Q N -0.008 119.795 119.800 0.005 0.000 2.045 21 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 21 Q C 0.021 176.035 176.000 0.023 0.000 0.991 21 Q CA 1.229 57.038 55.803 0.010 0.000 0.851 21 Q CB -0.198 28.542 28.738 0.003 0.000 0.911 21 Q HN 0.245 nan 8.270 nan 0.000 0.418 22 V N 1.495 121.417 119.914 0.014 0.000 2.376 22 V HA 0.318 4.438 4.120 0.000 0.000 0.287 22 V C -0.696 175.404 176.094 0.009 0.000 1.015 22 V CA -0.285 62.034 62.300 0.032 0.000 0.834 22 V CB 1.525 33.362 31.823 0.024 0.000 1.001 22 V HN 0.193 nan 8.190 nan 0.000 0.428 23 L N 4.652 125.913 121.223 0.064 0.000 2.325 23 L HA 0.660 5.000 4.340 0.000 0.000 0.281 23 L C -0.277 176.666 176.870 0.122 0.000 1.004 23 L CA -0.247 54.581 54.840 -0.020 0.000 0.823 23 L CB 1.953 44.022 42.059 0.016 0.000 1.236 23 L HN 0.745 nan 8.230 nan 0.000 0.415 24 E N 3.787 123.970 120.200 -0.028 0.000 2.222 24 E HA 0.458 4.808 4.350 0.000 0.000 0.267 24 E C -1.782 174.842 176.600 0.039 0.000 0.884 24 E CA -0.608 55.877 56.400 0.143 0.000 0.764 24 E CB 1.686 31.457 29.700 0.119 0.000 1.169 24 E HN 0.347 nan 8.360 nan 0.000 0.413 25 F N 4.422 124.550 119.950 0.297 0.000 2.480 25 F HA 0.547 5.074 4.527 0.000 0.000 0.329 25 F C -0.177 175.786 175.800 0.271 0.000 1.091 25 F CA -0.536 57.639 58.000 0.292 0.000 0.972 25 F CB 1.112 40.286 39.000 0.289 0.000 1.150 25 F HN 0.463 nan 8.300 nan 0.000 0.467 26 F N -0.185 119.758 119.950 -0.012 0.000 2.923 26 F HA 0.829 5.356 4.527 0.000 0.000 0.323 26 F C -1.129 174.360 175.800 -0.519 0.000 1.189 26 F CA -1.457 56.420 58.000 -0.204 0.000 0.930 26 F CB 1.490 40.347 39.000 -0.238 0.000 1.414 26 F HN 0.362 nan 8.300 nan 0.000 0.496 27 S N -0.352 114.910 115.700 -0.730 0.000 2.535 27 S HA 0.517 4.987 4.470 0.000 0.000 0.272 27 S C -0.902 173.358 174.600 -0.566 0.000 1.149 27 S CA -0.572 57.009 58.200 -1.031 0.000 0.888 27 S CB 0.739 63.641 63.200 -0.496 0.000 1.110 27 S HN 0.608 nan 8.310 nan 0.000 0.463 28 F N 2.363 122.085 119.950 -0.380 0.000 2.802 28 F HA 0.320 4.847 4.527 0.000 0.000 0.300 28 F C 0.972 176.549 175.800 -0.373 0.000 1.168 28 F CA 0.257 57.928 58.000 -0.548 0.000 1.433 28 F CB -0.100 38.466 39.000 -0.724 0.000 1.115 28 F HN 0.570 nan 8.300 nan 0.000 0.582 29 F N -1.375 118.602 119.950 0.045 0.000 2.714 29 F HA 0.151 4.678 4.527 0.000 0.000 0.294 29 F C 1.492 177.307 175.800 0.026 0.000 1.120 29 F CA -0.676 57.355 58.000 0.052 0.000 1.398 29 F CB -0.518 38.496 39.000 0.024 0.000 1.120 29 F HN -0.175 nan 8.300 nan 0.000 0.589 30 C N 5.412 124.795 119.300 0.138 0.000 2.595 30 C HA 0.171 4.631 4.460 0.000 0.000 0.374 30 C C -0.375 174.586 174.990 -0.048 0.000 1.250 30 C CA -1.803 57.172 59.018 -0.071 0.000 1.595 30 C CB -0.345 27.278 27.740 -0.194 0.000 2.257 30 C HN 0.173 nan 8.230 nan 0.000 0.568 31 P HA -0.212 nan 4.420 nan 0.000 0.214 31 P C 1.444 178.770 177.300 0.043 0.000 1.162 31 P CA 2.019 65.188 63.100 0.116 0.000 0.879 31 P CB -0.318 31.472 31.700 0.151 0.000 0.786 32 H N -0.922 118.152 119.070 0.007 0.000 2.492 32 H HA -0.066 4.490 4.556 0.000 0.000 0.296 32 H C 1.746 176.942 175.328 -0.220 0.000 1.095 32 H CA 1.139 57.123 56.048 -0.107 0.000 1.281 32 H CB -1.749 27.907 29.762 -0.176 0.000 1.374 32 H HN 0.135 nan 8.280 nan 0.000 0.545 33 C N 0.897 120.010 119.300 -0.311 0.000 2.435 33 C HA -0.121 4.339 4.460 0.000 0.000 0.279 33 C C 2.610 177.464 174.990 -0.228 0.000 1.321 33 C CA 0.321 59.200 59.018 -0.232 0.000 1.752 33 C CB -1.420 26.294 27.740 -0.043 0.000 1.959 33 C HN 0.532 nan 8.230 nan 0.000 0.500 34 Y N 1.976 122.024 120.300 -0.420 0.000 2.145 34 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 34 Y C 2.536 178.212 175.900 -0.372 0.000 1.145 34 Y CA 1.510 59.210 58.100 -0.666 0.000 1.148 34 Y CB -0.837 37.454 38.460 -0.282 0.000 0.981 34 Y HN 0.362 nan 8.280 nan 0.000 0.507 35 Q N -1.082 118.685 119.800 -0.055 0.000 2.170 35 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 35 Q C 2.217 178.257 176.000 0.066 0.000 0.976 35 Q CA 1.159 56.936 55.803 -0.043 0.000 0.858 35 Q CB -0.666 28.110 28.738 0.063 0.000 0.907 35 Q HN 0.422 nan 8.270 nan 0.000 0.433 36 F N 1.160 121.000 119.950 -0.184 0.000 2.163 36 F HA -0.093 4.434 4.527 0.000 0.000 0.297 36 F C 2.395 178.045 175.800 -0.250 0.000 1.094 36 F CA 0.802 58.696 58.000 -0.177 0.000 1.290 36 F CB -0.228 38.699 39.000 -0.123 0.000 1.017 36 F HN 0.050 nan 8.300 nan 0.000 0.483 37 E N 0.252 120.377 120.200 -0.126 0.000 2.011 37 E HA -0.157 4.193 4.350 0.000 0.000 0.191 37 E C 2.214 178.602 176.600 -0.354 0.000 0.979 37 E CA 1.009 57.281 56.400 -0.214 0.000 0.822 37 E CB -0.440 29.094 29.700 -0.277 0.000 0.782 37 E HN 0.183 nan 8.360 nan 0.000 0.459 38 E N 0.262 120.290 120.200 -0.288 0.000 2.058 38 E HA -0.124 4.226 4.350 0.000 0.000 0.194 38 E C 2.051 178.323 176.600 -0.546 0.000 0.997 38 E CA 1.259 57.472 56.400 -0.311 0.000 0.801 38 E CB -0.139 29.438 29.700 -0.205 0.000 0.746 38 E HN 0.039 nan 8.360 nan 0.000 0.450 39 V N -0.331 119.327 119.914 -0.427 0.000 2.284 39 V HA -0.149 3.971 4.120 0.000 0.000 0.236 39 V C 2.160 178.072 176.094 -0.302 0.000 1.044 39 V CA 1.271 63.390 62.300 -0.301 0.000 1.019 39 V CB -0.598 31.120 31.823 -0.174 0.000 0.657 39 V HN 0.195 nan 8.190 nan 0.000 0.465 40 L N -0.351 120.728 121.223 -0.241 0.000 2.201 40 L HA -0.006 4.334 4.340 0.000 0.000 0.212 40 L C 1.227 178.049 176.870 -0.079 0.000 1.105 40 L CA 1.375 56.121 54.840 -0.158 0.000 0.775 40 L CB -1.223 40.682 42.059 -0.258 0.000 0.913 40 L HN 0.510 nan 8.230 nan 0.000 0.440 41 H N -2.129 116.885 119.070 -0.094 0.000 2.839 41 H HA -0.171 4.385 4.556 0.000 0.000 0.298 41 H C 1.616 176.886 175.328 -0.096 0.000 1.224 41 H CA 0.536 56.543 56.048 -0.069 0.000 1.144 41 H CB -1.352 28.384 29.762 -0.044 0.000 1.372 41 H HN 0.186 nan 8.280 nan 0.000 0.408 42 I N 0.376 120.874 120.570 -0.120 0.000 2.087 42 I HA -0.312 3.858 4.170 0.000 0.000 0.240 42 I C 2.366 178.447 176.117 -0.061 0.000 1.054 42 I CA 1.895 63.082 61.300 -0.187 0.000 1.311 42 I CB -1.096 36.666 38.000 -0.397 0.000 1.024 42 I HN 0.249 nan 8.210 nan 0.000 0.402 43 S N 0.801 116.489 115.700 -0.020 0.000 2.380 43 S HA -0.260 4.210 4.470 0.000 0.000 0.229 43 S C 1.651 176.273 174.600 0.037 0.000 1.050 43 S CA 1.930 60.142 58.200 0.020 0.000 1.100 43 S CB -0.491 62.721 63.200 0.020 0.000 0.984 43 S HN 0.454 nan 8.310 nan 0.000 0.434 44 D N 1.377 121.808 120.400 0.051 0.000 2.087 44 D HA -0.080 4.560 4.640 0.000 0.000 0.192 44 D C 1.883 178.199 176.300 0.027 0.000 0.993 44 D CA 0.931 54.957 54.000 0.044 0.000 0.828 44 D CB -0.697 40.131 40.800 0.047 0.000 0.968 44 D HN 0.286 nan 8.370 nan 0.000 0.448 45 N N 0.301 119.015 118.700 0.023 0.000 2.205 45 N HA -0.109 4.631 4.740 0.000 0.000 0.186 45 N C 1.921 177.444 175.510 0.021 0.000 1.015 45 N CA 0.476 53.532 53.050 0.012 0.000 0.862 45 N CB -0.010 38.477 38.487 -0.001 0.000 0.986 45 N HN 0.113 nan 8.380 nan 0.000 0.429 46 V N 1.096 121.031 119.914 0.035 0.000 2.535 46 V HA -0.095 4.025 4.120 0.000 0.000 0.246 46 V C 2.384 178.502 176.094 0.040 0.000 1.045 46 V CA 1.107 63.444 62.300 0.061 0.000 1.058 46 V CB -0.287 31.604 31.823 0.115 0.000 0.689 46 V HN 0.238 nan 8.190 nan 0.000 0.461 47 K N 0.296 120.718 120.400 0.036 0.000 2.148 47 K HA -0.160 4.160 4.320 0.000 0.000 0.204 47 K C 2.107 178.718 176.600 0.019 0.000 1.050 47 K CA 1.219 57.523 56.287 0.028 0.000 0.942 47 K CB 0.008 32.527 32.500 0.032 0.000 0.724 47 K HN 0.381 nan 8.250 nan 0.000 0.446 48 K N 0.230 120.640 120.400 0.017 0.000 2.155 48 K HA -0.054 4.266 4.320 0.000 0.000 0.203 48 K C 1.343 177.948 176.600 0.009 0.000 1.052 48 K CA 1.031 57.325 56.287 0.010 0.000 0.948 48 K CB 0.193 32.696 32.500 0.006 0.000 0.728 48 K HN 0.020 nan 8.250 nan 0.000 0.448 49 K N 0.564 120.970 120.400 0.010 0.000 2.410 49 K HA 0.173 4.493 4.320 0.000 0.000 0.200 49 K C -0.189 176.413 176.600 0.003 0.000 1.023 49 K CA -0.095 56.197 56.287 0.007 0.000 1.149 49 K CB 0.344 32.849 32.500 0.008 0.000 0.859 49 K HN 0.064 nan 8.250 nan 0.000 0.514 50 L N 2.776 124.001 121.223 0.004 0.000 2.331 50 L HA 0.194 4.534 4.340 0.000 0.000 0.278 50 L C -2.091 174.778 176.870 -0.002 0.000 1.106 50 L CA -2.001 52.838 54.840 -0.001 0.000 0.824 50 L CB 0.450 42.512 42.059 0.004 0.000 1.142 50 L HN -0.152 nan 8.230 nan 0.000 0.443 51 P HA -0.059 nan 4.420 nan 0.000 0.267 51 P C -0.591 176.707 177.300 -0.003 0.000 1.201 51 P CA -0.241 62.855 63.100 -0.006 0.000 0.775 51 P CB 0.447 32.139 31.700 -0.013 0.000 0.854 52 E N 0.967 121.166 120.200 -0.001 0.000 2.415 52 E HA 0.286 4.636 4.350 0.000 0.000 0.260 52 E C 1.301 177.900 176.600 -0.001 0.000 1.016 52 E CA 1.718 58.118 56.400 0.000 0.000 0.924 52 E CB -0.613 29.087 29.700 0.001 0.000 0.961 52 E HN 0.636 nan 8.360 nan 0.000 0.459 53 G N 2.778 111.579 108.800 0.001 0.000 2.424 53 G HA2 -0.261 3.699 3.960 0.000 0.000 0.207 53 G HA3 -0.261 3.699 3.960 0.000 0.000 0.207 53 G C -0.031 174.869 174.900 0.000 0.000 1.061 53 G CA -0.232 44.868 45.100 0.000 0.000 0.657 53 G HN 0.598 nan 8.290 nan 0.000 0.508 54 V N 2.699 122.612 119.914 -0.002 0.000 2.493 54 V HA 0.380 4.500 4.120 0.000 0.000 0.292 54 V C 0.685 176.780 176.094 0.003 0.000 1.016 54 V CA 0.972 63.270 62.300 -0.002 0.000 1.097 54 V CB 1.217 33.035 31.823 -0.008 0.000 0.947 54 V HN 0.555 nan 8.190 nan 0.000 0.479 55 K N 4.630 125.033 120.400 0.004 0.000 2.221 55 K HA 0.606 4.926 4.320 0.000 0.000 0.258 55 K C -0.493 176.110 176.600 0.005 0.000 0.944 55 K CA -0.970 55.322 56.287 0.007 0.000 0.823 55 K CB 1.570 34.074 32.500 0.007 0.000 1.113 55 K HN 0.662 nan 8.250 nan 0.000 0.431 56 M N 2.782 122.389 119.600 0.012 0.000 2.146 56 M HA 0.192 4.672 4.480 0.000 0.000 0.357 56 M C -1.198 175.103 176.300 0.001 0.000 1.261 56 M CA 0.630 55.938 55.300 0.014 0.000 1.106 56 M CB 1.189 33.807 32.600 0.031 0.000 1.612 56 M HN 0.473 nan 8.290 nan 0.000 0.470 57 T N 5.638 120.166 114.554 -0.044 0.000 2.824 57 T HA 0.501 4.851 4.350 0.000 0.000 0.282 57 T C -0.821 173.788 174.700 -0.151 0.000 0.993 57 T CA -0.879 61.152 62.100 -0.116 0.000 0.967 57 T CB 1.132 69.843 68.868 -0.262 0.000 0.960 57 T HN 0.578 nan 8.240 nan 0.000 0.441 58 K N 2.328 122.746 120.400 0.031 0.000 2.292 58 K HA 0.562 4.882 4.320 0.000 0.000 0.257 58 K C -1.429 175.503 176.600 0.553 0.000 0.940 58 K CA -0.871 55.550 56.287 0.224 0.000 0.811 58 K CB 1.556 34.304 32.500 0.412 0.000 1.120 58 K HN 0.439 nan 8.250 nan 0.000 0.428 59 Y N 0.681 121.102 120.300 0.203 0.000 2.499 59 Y HA 0.280 4.830 4.550 0.000 0.000 0.347 59 Y C 0.264 176.128 175.900 -0.060 0.000 0.987 59 Y CA -1.158 57.004 58.100 0.104 0.000 1.044 59 Y CB 1.320 39.612 38.460 -0.281 0.000 1.245 59 Y HN 0.528 nan 8.280 nan 0.000 0.461 60 H N 1.778 120.785 119.070 -0.105 0.000 2.525 60 H HA 0.704 5.261 4.556 0.000 0.000 0.340 60 H C -1.047 174.119 175.328 -0.272 0.000 1.168 60 H CA -0.555 55.136 56.048 -0.594 0.000 1.247 60 H CB 2.053 31.435 29.762 -0.633 0.000 1.568 60 H HN 0.534 nan 8.280 nan 0.000 0.536 61 V N 1.505 121.036 119.914 -0.639 0.000 2.960 61 V HA 0.337 4.457 4.120 0.000 0.000 0.315 61 V C 0.305 176.080 176.094 -0.532 0.000 1.087 61 V CA -0.969 60.991 62.300 -0.567 0.000 0.982 61 V CB 1.962 33.247 31.823 -0.896 0.000 1.039 61 V HN 0.726 nan 8.190 nan 0.000 0.437 62 N N 1.901 120.282 118.700 -0.532 0.000 2.182 62 N HA 0.068 4.808 4.740 0.000 0.000 0.186 62 N C 0.823 176.193 175.510 -0.233 0.000 1.036 62 N CA 1.441 54.351 53.050 -0.233 0.000 0.850 62 N CB -0.565 37.879 38.487 -0.072 0.000 1.010 62 N HN 0.908 nan 8.380 nan 0.000 0.432 63 F N 1.302 121.266 119.950 0.022 0.000 2.431 63 F HA 0.180 4.707 4.527 0.000 0.000 0.306 63 F C 0.183 175.972 175.800 -0.017 0.000 1.259 63 F CA 0.201 58.200 58.000 -0.001 0.000 0.993 63 F CB -1.062 37.933 39.000 -0.007 0.000 1.387 63 F HN -0.054 nan 8.300 nan 0.000 0.636 64 M N 2.872 122.494 119.600 0.037 0.000 2.478 64 M HA 0.252 4.732 4.480 0.000 0.000 0.165 64 M C 0.313 176.453 176.300 -0.267 0.000 0.849 64 M CA 0.317 55.564 55.300 -0.090 0.000 0.723 64 M CB 0.604 33.210 32.600 0.010 0.000 2.439 64 M HN 0.844 nan 8.290 nan 0.000 0.443 65 G N 1.438 109.917 108.800 -0.534 0.000 2.176 65 G HA2 0.016 3.976 3.960 0.000 0.000 0.232 65 G HA3 0.016 3.976 3.960 0.000 0.000 0.232 65 G C 0.882 175.714 174.900 -0.113 0.000 0.986 65 G CA 0.800 45.543 45.100 -0.595 0.000 0.643 65 G HN 1.971 nan 8.290 nan 0.000 0.522 66 G N 0.678 109.441 108.800 -0.061 0.000 2.672 66 G HA2 -0.454 3.506 3.960 0.000 0.000 0.332 66 G HA3 -0.454 3.506 3.960 0.000 0.000 0.332 66 G C 0.962 175.890 174.900 0.048 0.000 1.213 66 G CA 1.572 46.673 45.100 0.002 0.000 0.980 66 G HN 0.751 nan 8.290 nan 0.000 0.548 67 D N 0.277 120.708 120.400 0.052 0.000 2.097 67 D HA 0.030 4.670 4.640 0.000 0.000 0.197 67 D C 2.614 178.985 176.300 0.118 0.000 0.984 67 D CA 1.078 55.123 54.000 0.075 0.000 0.826 67 D CB -0.390 40.447 40.800 0.062 0.000 0.973 67 D HN 0.287 nan 8.370 nan 0.000 0.460 68 L N 0.592 121.904 121.223 0.148 0.000 2.127 68 L HA -0.121 4.219 4.340 0.000 0.000 0.211 68 L C 2.219 179.260 176.870 0.286 0.000 1.089 68 L CA 1.346 56.319 54.840 0.221 0.000 0.757 68 L CB -0.511 41.735 42.059 0.311 0.000 0.899 68 L HN 0.097 nan 8.230 nan 0.000 0.434 69 G N -0.146 108.836 108.800 0.302 0.000 2.459 69 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 69 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 69 G C 1.616 176.624 174.900 0.181 0.000 1.183 69 G CA 0.707 46.000 45.100 0.321 0.000 0.776 69 G HN 0.320 nan 8.290 nan 0.000 0.552 70 K N 0.292 120.761 120.400 0.114 0.000 2.057 70 K HA -0.078 4.242 4.320 0.000 0.000 0.207 70 K C 2.189 178.821 176.600 0.054 0.000 1.049 70 K CA 1.373 57.696 56.287 0.060 0.000 0.931 70 K CB -0.148 32.378 32.500 0.045 0.000 0.714 70 K HN 0.147 nan 8.250 nan 0.000 0.440 71 D N 1.108 121.589 120.400 0.135 0.000 2.117 71 D HA -0.130 4.510 4.640 0.000 0.000 0.197 71 D C 1.960 178.381 176.300 0.202 0.000 0.987 71 D CA 0.959 55.120 54.000 0.269 0.000 0.829 71 D CB -0.223 40.773 40.800 0.327 0.000 0.961 71 D HN 0.101 nan 8.370 nan 0.000 0.460 72 L N 0.654 121.919 121.223 0.069 0.000 2.079 72 L HA -0.176 4.164 4.340 0.000 0.000 0.210 72 L C 2.455 179.162 176.870 -0.272 0.000 1.081 72 L CA 1.154 55.931 54.840 -0.104 0.000 0.752 72 L CB -0.514 41.411 42.059 -0.224 0.000 0.896 72 L HN 0.050 nan 8.230 nan 0.000 0.433 73 T N -1.437 112.960 114.554 -0.262 0.000 2.746 73 T HA -0.278 4.072 4.350 0.000 0.000 0.267 73 T C 1.818 176.463 174.700 -0.091 0.000 1.039 73 T CA 1.420 63.422 62.100 -0.163 0.000 1.142 73 T CB -0.123 68.740 68.868 -0.010 0.000 0.866 73 T HN 0.332 nan 8.240 nan 0.000 0.444 74 Q N 0.567 120.241 119.800 -0.210 0.000 2.084 74 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 74 Q C 2.490 178.276 176.000 -0.357 0.000 0.978 74 Q CA 1.393 56.917 55.803 -0.465 0.000 0.844 74 Q CB -0.326 27.816 28.738 -0.995 0.000 0.898 74 Q HN 0.534 nan 8.270 nan 0.000 0.426 75 A N 0.547 123.325 122.820 -0.069 0.000 1.940 75 A HA -0.223 4.097 4.320 0.000 0.000 0.219 75 A C 1.844 179.600 177.584 0.286 0.000 1.176 75 A CA 1.313 53.461 52.037 0.186 0.000 0.631 75 A CB -1.341 17.901 19.000 0.403 0.000 0.814 75 A HN 0.818 nan 8.150 nan 0.000 0.446 76 W N 0.419 121.753 121.300 0.058 0.000 2.381 76 W HA -0.118 4.542 4.660 0.000 0.000 0.301 76 W C 2.365 178.939 176.519 0.092 0.000 1.205 76 W CA 1.346 58.784 57.345 0.155 0.000 1.285 76 W CB -0.088 29.435 29.460 0.106 0.000 1.133 76 W HN 0.445 nan 8.180 nan 0.000 0.521 77 A N 0.350 123.178 122.820 0.013 0.000 1.908 77 A HA -0.207 4.113 4.320 0.000 0.000 0.218 77 A C 2.013 179.491 177.584 -0.177 0.000 1.181 77 A CA 2.205 54.160 52.037 -0.136 0.000 0.627 77 A CB -1.190 17.699 19.000 -0.185 0.000 0.818 77 A HN 0.134 nan 8.150 nan 0.000 0.445 78 V N -0.123 119.684 119.914 -0.180 0.000 2.255 78 V HA -0.289 3.831 4.120 0.000 0.000 0.247 78 V C 3.092 179.154 176.094 -0.053 0.000 1.051 78 V CA 2.077 64.265 62.300 -0.185 0.000 1.018 78 V CB -1.335 30.274 31.823 -0.357 0.000 0.641 78 V HN 0.641 nan 8.190 nan 0.000 0.445 79 A N -0.763 122.104 122.820 0.078 0.000 1.917 79 A HA -0.307 4.013 4.320 0.000 0.000 0.219 79 A C 2.252 179.724 177.584 -0.187 0.000 1.182 79 A CA 2.583 54.672 52.037 0.087 0.000 0.633 79 A CB -0.522 18.466 19.000 -0.020 0.000 0.819 79 A HN 0.518 nan 8.150 nan 0.000 0.448 80 M N -1.005 118.389 119.600 -0.344 0.000 2.099 80 M HA -0.126 4.354 4.480 0.000 0.000 0.262 80 M C 2.600 178.820 176.300 -0.134 0.000 1.067 80 M CA 1.393 56.524 55.300 -0.281 0.000 1.124 80 M CB -0.452 31.983 32.600 -0.274 0.000 1.353 80 M HN 0.499 nan 8.290 nan 0.000 0.410 81 A N 0.381 123.133 122.820 -0.113 0.000 1.940 81 A HA -0.124 4.196 4.320 0.000 0.000 0.219 81 A C 1.964 179.524 177.584 -0.041 0.000 1.176 81 A CA 1.407 53.401 52.037 -0.072 0.000 0.631 81 A CB -0.823 18.125 19.000 -0.086 0.000 0.814 81 A HN 0.504 nan 8.150 nan 0.000 0.446 82 L N -1.536 119.673 121.223 -0.023 0.000 2.509 82 L HA 0.201 4.541 4.340 0.000 0.000 0.222 82 L C 1.623 178.498 176.870 0.009 0.000 1.123 82 L CA 0.459 55.308 54.840 0.014 0.000 0.856 82 L CB -0.358 41.741 42.059 0.067 0.000 0.985 82 L HN 0.572 nan 8.230 nan 0.000 0.456 83 G N 1.074 109.861 108.800 -0.021 0.000 2.176 83 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 83 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 83 G C 0.607 175.502 174.900 -0.008 0.000 1.024 83 G CA 0.426 45.512 45.100 -0.024 0.000 0.755 83 G HN 0.361 nan 8.290 nan 0.000 0.507 84 V N -3.030 116.885 119.914 0.002 0.000 3.099 84 V HA 0.519 4.639 4.120 0.000 0.000 0.356 84 V C 1.590 177.676 176.094 -0.013 0.000 1.364 84 V CA 0.937 63.248 62.300 0.019 0.000 1.229 84 V CB 0.171 32.038 31.823 0.072 0.000 1.227 84 V HN 0.317 nan 8.190 nan 0.000 0.493 85 E N 1.065 121.231 120.200 -0.055 0.000 2.033 85 E HA -0.222 4.128 4.350 0.000 0.000 0.199 85 E C 1.735 178.414 176.600 0.131 0.000 1.011 85 E CA 2.329 58.710 56.400 -0.031 0.000 0.815 85 E CB -0.191 29.477 29.700 -0.053 0.000 0.755 85 E HN 0.667 nan 8.360 nan 0.000 0.451 86 D N 0.518 120.978 120.400 0.100 0.000 2.133 86 D HA -0.182 4.458 4.640 0.000 0.000 0.195 86 D C 1.734 178.083 176.300 0.083 0.000 0.997 86 D CA 1.192 55.258 54.000 0.109 0.000 0.840 86 D CB -0.171 40.674 40.800 0.075 0.000 0.947 86 D HN 0.189 nan 8.370 nan 0.000 0.452 87 K N 0.360 120.782 120.400 0.036 0.000 2.097 87 K HA -0.082 4.238 4.320 0.000 0.000 0.205 87 K C 2.197 178.765 176.600 -0.053 0.000 1.050 87 K CA 1.075 57.360 56.287 -0.003 0.000 0.938 87 K CB 0.122 32.610 32.500 -0.020 0.000 0.718 87 K HN 0.179 nan 8.250 nan 0.000 0.442 88 V N -2.408 117.448 119.914 -0.098 0.000 3.471 88 V HA 0.022 4.142 4.120 0.000 0.000 0.258 88 V C 1.718 177.790 176.094 -0.037 0.000 1.192 88 V CA 0.630 62.786 62.300 -0.239 0.000 1.116 88 V CB 0.025 31.396 31.823 -0.752 0.000 0.792 88 V HN 0.055 nan 8.190 nan 0.000 0.459 89 T N 1.822 116.514 114.554 0.229 0.000 2.555 89 T HA -0.205 4.145 4.350 0.000 0.000 0.264 89 T C 1.960 176.870 174.700 0.350 0.000 1.083 89 T CA 2.502 64.860 62.100 0.430 0.000 1.179 89 T CB -0.512 68.660 68.868 0.507 0.000 0.863 89 T HN 0.353 nan 8.240 nan 0.000 0.412 90 V N 2.611 122.705 119.914 0.300 0.000 2.252 90 V HA -0.157 3.963 4.120 0.000 0.000 0.249 90 V C -0.425 175.759 176.094 0.151 0.000 1.056 90 V CA 2.067 64.539 62.300 0.288 0.000 1.022 90 V CB -1.635 30.317 31.823 0.215 0.000 0.641 90 V HN 0.390 nan 8.190 nan 0.000 0.445 91 P HA -0.165 nan 4.420 nan 0.000 0.216 91 P C 1.948 179.163 177.300 -0.141 0.000 1.153 91 P CA 1.503 64.576 63.100 -0.045 0.000 0.858 91 P CB -0.064 31.580 31.700 -0.095 0.000 0.789 92 L N -2.938 118.119 121.223 -0.277 0.000 2.046 92 L HA -0.181 4.159 4.340 0.000 0.000 0.208 92 L C 2.344 178.887 176.870 -0.544 0.000 1.077 92 L CA 1.400 55.880 54.840 -0.600 0.000 0.747 92 L CB -0.774 40.553 42.059 -1.220 0.000 0.896 92 L HN -0.071 nan 8.230 nan 0.000 0.432 93 F N 0.616 120.414 119.950 -0.254 0.000 2.102 93 F HA -0.221 4.306 4.527 0.000 0.000 0.298 93 F C 2.618 178.121 175.800 -0.495 0.000 1.105 93 F CA 1.534 59.337 58.000 -0.328 0.000 1.239 93 F CB -0.395 38.321 39.000 -0.472 0.000 0.991 93 F HN 0.093 nan 8.300 nan 0.000 0.474 94 E N -0.513 119.644 120.200 -0.071 0.000 2.077 94 E HA -0.147 4.203 4.350 0.000 0.000 0.193 94 E C 2.576 179.177 176.600 0.001 0.000 0.989 94 E CA 0.996 57.426 56.400 0.050 0.000 0.800 94 E CB -0.736 29.046 29.700 0.136 0.000 0.746 94 E HN 0.479 nan 8.360 nan 0.000 0.452 95 G N 1.294 110.055 108.800 -0.066 0.000 2.446 95 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 95 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 95 G C 1.779 176.633 174.900 -0.077 0.000 1.168 95 G CA 1.030 46.085 45.100 -0.075 0.000 0.771 95 G HN 0.131 nan 8.290 nan 0.000 0.551 96 V N 0.198 120.026 119.914 -0.145 0.000 2.379 96 V HA -0.142 3.978 4.120 0.000 0.000 0.245 96 V C 2.743 178.827 176.094 -0.016 0.000 1.044 96 V CA 2.087 64.307 62.300 -0.134 0.000 1.036 96 V CB -0.406 31.223 31.823 -0.324 0.000 0.664 96 V HN 0.413 nan 8.190 nan 0.000 0.453 97 Q N -0.428 119.372 119.800 0.001 0.000 2.387 97 Q HA 0.017 4.357 4.340 0.000 0.000 0.212 97 Q C 2.175 178.288 176.000 0.189 0.000 0.925 97 Q CA 0.535 56.410 55.803 0.120 0.000 0.901 97 Q CB 0.210 29.044 28.738 0.159 0.000 1.020 97 Q HN 0.546 nan 8.270 nan 0.000 0.545 98 K N 1.064 121.596 120.400 0.222 0.000 1.991 98 K HA -0.083 4.237 4.320 0.000 0.000 0.208 98 K C 2.166 178.843 176.600 0.127 0.000 1.038 98 K CA 1.837 58.263 56.287 0.232 0.000 0.943 98 K CB -0.023 32.657 32.500 0.301 0.000 0.736 98 K HN 0.198 nan 8.250 nan 0.000 0.440 99 T N -1.193 113.417 114.554 0.092 0.000 3.067 99 T HA -0.001 4.349 4.350 0.000 0.000 0.261 99 T C 0.284 175.011 174.700 0.045 0.000 1.110 99 T CA 0.322 62.456 62.100 0.058 0.000 1.113 99 T CB -0.144 68.747 68.868 0.039 0.000 0.917 99 T HN 0.402 nan 8.240 nan 0.000 0.499 100 Q N 1.027 120.856 119.800 0.048 0.000 2.453 100 Q HA -0.186 4.154 4.340 0.000 0.000 0.294 100 Q C 0.765 176.781 176.000 0.026 0.000 1.295 100 Q CA 0.960 56.790 55.803 0.045 0.000 0.853 100 Q CB -2.420 26.355 28.738 0.060 0.000 1.193 100 Q HN 0.905 nan 8.270 nan 0.000 0.461 101 T N -3.799 110.758 114.554 0.006 0.000 3.040 101 T HA 0.303 4.653 4.350 0.000 0.000 0.250 101 T C 0.730 175.418 174.700 -0.021 0.000 1.058 101 T CA -0.186 61.910 62.100 -0.006 0.000 0.988 101 T CB 0.326 69.186 68.868 -0.013 0.000 0.993 101 T HN 0.345 nan 8.240 nan 0.000 0.519 102 I N 3.036 123.587 120.570 -0.031 0.000 2.268 102 I HA 0.347 4.517 4.170 0.000 0.000 0.290 102 I C 1.019 177.133 176.117 -0.006 0.000 1.125 102 I CA -0.595 60.677 61.300 -0.046 0.000 1.236 102 I CB 0.485 38.424 38.000 -0.101 0.000 1.469 102 I HN 0.142 nan 8.210 nan 0.000 0.512 103 R N 2.630 123.133 120.500 0.006 0.000 2.334 103 R HA 0.198 4.538 4.340 0.000 0.000 0.212 103 R C 0.217 176.535 176.300 0.029 0.000 0.897 103 R CA 0.098 56.218 56.100 0.034 0.000 1.056 103 R CB 0.361 30.678 30.300 0.028 0.000 1.046 103 R HN 0.577 nan 8.270 nan 0.000 0.513 104 S N -1.606 114.096 115.700 0.003 0.000 2.625 104 S HA 0.529 4.999 4.470 0.000 0.000 0.271 104 S C 0.570 175.147 174.600 -0.038 0.000 1.161 104 S CA -0.412 57.784 58.200 -0.007 0.000 0.820 104 S CB 1.690 64.878 63.200 -0.021 0.000 1.137 104 S HN -0.028 nan 8.310 nan 0.000 0.470 105 A N 1.573 124.361 122.820 -0.053 0.000 1.986 105 A HA -0.039 4.281 4.320 0.000 0.000 0.220 105 A C 2.137 179.605 177.584 -0.194 0.000 1.171 105 A CA 2.379 54.338 52.037 -0.129 0.000 0.640 105 A CB -1.575 17.303 19.000 -0.203 0.000 0.811 105 A HN 0.901 nan 8.150 nan 0.000 0.451 106 S N 0.319 115.924 115.700 -0.158 0.000 2.359 106 S HA -0.180 4.290 4.470 0.000 0.000 0.224 106 S C 1.614 176.121 174.600 -0.154 0.000 1.035 106 S CA 1.450 59.553 58.200 -0.162 0.000 1.018 106 S CB -0.488 62.644 63.200 -0.113 0.000 0.876 106 S HN 0.658 nan 8.310 nan 0.000 0.448 107 D N 1.426 121.760 120.400 -0.109 0.000 2.149 107 D HA -0.068 4.572 4.640 0.000 0.000 0.198 107 D C 1.849 178.085 176.300 -0.107 0.000 0.990 107 D CA 0.917 54.860 54.000 -0.095 0.000 0.839 107 D CB -0.381 40.379 40.800 -0.066 0.000 0.948 107 D HN 0.397 nan 8.370 nan 0.000 0.460 108 I N 0.707 121.216 120.570 -0.101 0.000 2.361 108 I HA -0.226 3.944 4.170 0.000 0.000 0.251 108 I C 2.658 178.694 176.117 -0.136 0.000 1.133 108 I CA 0.742 62.018 61.300 -0.040 0.000 1.413 108 I CB -0.232 37.785 38.000 0.029 0.000 1.073 108 I HN -0.079 nan 8.210 nan 0.000 0.424 109 R N 1.123 121.391 120.500 -0.387 0.000 2.075 109 R HA -0.173 4.167 4.340 0.000 0.000 0.232 109 R C 1.809 177.830 176.300 -0.466 0.000 1.126 109 R CA 1.783 57.396 56.100 -0.813 0.000 0.963 109 R CB -0.098 29.876 30.300 -0.544 0.000 0.858 109 R HN 0.272 nan 8.270 nan 0.000 0.435 110 D N -0.026 120.228 120.400 -0.242 0.000 2.144 110 D HA -0.112 4.528 4.640 0.000 0.000 0.200 110 D C 1.952 178.191 176.300 -0.100 0.000 0.978 110 D CA 0.971 54.883 54.000 -0.146 0.000 0.833 110 D CB -0.051 40.685 40.800 -0.107 0.000 0.961 110 D HN 0.092 nan 8.370 nan 0.000 0.470 111 V N 0.798 120.662 119.914 -0.083 0.000 2.287 111 V HA -0.257 3.863 4.120 0.000 0.000 0.248 111 V C 2.189 178.215 176.094 -0.113 0.000 1.053 111 V CA 1.406 63.647 62.300 -0.098 0.000 1.027 111 V CB -0.574 31.169 31.823 -0.133 0.000 0.646 111 V HN 0.067 nan 8.190 nan 0.000 0.447 112 F N -0.422 119.400 119.950 -0.214 0.000 2.134 112 F HA -0.126 4.402 4.527 0.000 0.000 0.299 112 F C 2.193 177.920 175.800 -0.122 0.000 1.097 112 F CA 1.548 59.459 58.000 -0.149 0.000 1.264 112 F CB -0.558 38.310 39.000 -0.220 0.000 1.001 112 F HN 0.054 nan 8.300 nan 0.000 0.479 113 I N 0.001 120.575 120.570 0.006 0.000 2.127 113 I HA -0.364 3.806 4.170 0.000 0.000 0.241 113 I C 2.169 178.278 176.117 -0.013 0.000 1.075 113 I CA 1.473 62.763 61.300 -0.016 0.000 1.334 113 I CB -0.530 37.431 38.000 -0.065 0.000 1.040 113 I HN 0.186 nan 8.210 nan 0.000 0.405 114 N N 0.796 119.475 118.700 -0.034 0.000 2.453 114 N HA -0.086 4.654 4.740 0.000 0.000 0.183 114 N C 1.638 177.130 175.510 -0.030 0.000 1.041 114 N CA 1.234 54.265 53.050 -0.032 0.000 0.900 114 N CB 0.031 38.493 38.487 -0.042 0.000 0.961 114 N HN 0.344 nan 8.380 nan 0.000 0.443 115 A N -0.072 122.724 122.820 -0.040 0.000 2.208 115 A HA 0.318 4.638 4.320 0.000 0.000 0.209 115 A C 1.599 179.181 177.584 -0.004 0.000 1.161 115 A CA 1.169 53.180 52.037 -0.043 0.000 0.782 115 A CB 0.007 18.942 19.000 -0.107 0.000 0.816 115 A HN 0.336 nan 8.150 nan 0.000 0.477 116 G N -1.631 107.177 108.800 0.014 0.000 2.255 116 G HA2 -0.137 3.823 3.960 0.000 0.000 0.196 116 G HA3 -0.137 3.823 3.960 0.000 0.000 0.196 116 G C -0.047 174.885 174.900 0.053 0.000 0.998 116 G CA -0.091 45.025 45.100 0.027 0.000 0.656 116 G HN 0.287 nan 8.290 nan 0.000 0.490 117 I N 2.331 122.954 120.570 0.088 0.000 2.496 117 I HA 0.282 4.452 4.170 0.000 0.000 0.285 117 I C 0.872 177.048 176.117 0.099 0.000 1.080 117 I CA -0.079 61.301 61.300 0.133 0.000 1.404 117 I CB 0.947 39.106 38.000 0.266 0.000 1.403 117 I HN 0.018 nan 8.210 nan 0.000 0.539 118 K N 4.951 125.404 120.400 0.088 0.000 2.383 118 K HA 0.152 4.472 4.320 0.000 0.000 0.286 118 K C 1.358 178.004 176.600 0.076 0.000 1.051 118 K CA 0.223 56.547 56.287 0.062 0.000 0.974 118 K CB 0.593 33.123 32.500 0.050 0.000 0.968 118 K HN 0.882 nan 8.250 nan 0.000 0.475 119 G N 3.969 112.793 108.800 0.040 0.000 2.624 119 G HA2 -0.390 3.570 3.960 0.000 0.000 0.221 119 G HA3 -0.390 3.570 3.960 0.000 0.000 0.221 119 G C 1.235 176.177 174.900 0.070 0.000 1.169 119 G CA 1.505 46.624 45.100 0.032 0.000 0.771 119 G HN 0.893 nan 8.290 nan 0.000 0.598 120 E N 0.382 120.610 120.200 0.046 0.000 2.097 120 E HA -0.209 4.141 4.350 0.000 0.000 0.196 120 E C 2.212 178.847 176.600 0.057 0.000 1.000 120 E CA 1.514 57.938 56.400 0.041 0.000 0.804 120 E CB -0.442 29.273 29.700 0.026 0.000 0.740 120 E HN 0.661 nan 8.360 nan 0.000 0.454 121 E N 0.190 120.433 120.200 0.072 0.000 2.072 121 E HA -0.229 4.121 4.350 0.000 0.000 0.191 121 E C 1.984 178.639 176.600 0.091 0.000 0.985 121 E CA 0.894 57.337 56.400 0.071 0.000 0.801 121 E CB -0.295 29.449 29.700 0.073 0.000 0.750 121 E HN 0.447 nan 8.360 nan 0.000 0.452 122 Y N 1.968 122.263 120.300 -0.008 0.000 2.097 122 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 122 Y C 1.815 177.702 175.900 -0.022 0.000 1.152 122 Y CA 2.325 60.399 58.100 -0.043 0.000 1.136 122 Y CB -0.234 38.172 38.460 -0.090 0.000 0.975 122 Y HN 0.090 nan 8.280 nan 0.000 0.498 123 D N 0.237 120.713 120.400 0.125 0.000 2.221 123 D HA -0.202 4.438 4.640 0.000 0.000 0.204 123 D C 2.130 178.436 176.300 0.010 0.000 0.982 123 D CA 1.295 55.311 54.000 0.027 0.000 0.857 123 D CB -0.377 40.440 40.800 0.028 0.000 0.934 123 D HN 0.552 nan 8.370 nan 0.000 0.475 124 A N 1.206 124.030 122.820 0.005 0.000 1.854 124 A HA 0.082 4.402 4.320 0.000 0.000 0.214 124 A C 2.381 179.948 177.584 -0.029 0.000 1.192 124 A CA 1.768 53.805 52.037 -0.000 0.000 0.611 124 A CB -0.715 18.290 19.000 0.008 0.000 0.832 124 A HN 0.214 nan 8.150 nan 0.000 0.442 125 A N -1.180 121.600 122.820 -0.066 0.000 1.908 125 A HA -0.226 4.094 4.320 0.000 0.000 0.218 125 A C 2.098 179.583 177.584 -0.164 0.000 1.181 125 A CA 1.498 53.466 52.037 -0.116 0.000 0.627 125 A CB -1.057 17.856 19.000 -0.146 0.000 0.818 125 A HN 0.849 nan 8.150 nan 0.000 0.445 126 W N 1.142 122.187 121.300 -0.424 0.000 2.325 126 W HA -0.167 4.493 4.660 0.000 0.000 0.299 126 W C 0.739 177.093 176.519 -0.276 0.000 1.215 126 W CA 1.975 59.062 57.345 -0.431 0.000 1.244 126 W CB -0.238 28.919 29.460 -0.506 0.000 1.140 126 W HN 0.412 nan 8.180 nan 0.000 0.523 127 N N 0.662 119.347 118.700 -0.024 0.000 2.230 127 N HA -0.048 4.692 4.740 0.000 0.000 0.202 127 N C 0.512 175.901 175.510 -0.202 0.000 1.119 127 N CA 0.602 53.590 53.050 -0.104 0.000 0.851 127 N CB 0.308 38.790 38.487 -0.008 0.000 0.990 127 N HN -0.046 nan 8.380 nan 0.000 0.497 128 S N -0.425 115.173 115.700 -0.170 0.000 2.589 128 S HA 0.185 4.655 4.470 0.000 0.000 0.265 128 S C 1.062 175.552 174.600 -0.184 0.000 1.342 128 S CA -0.406 57.725 58.200 -0.115 0.000 1.005 128 S CB 0.408 63.576 63.200 -0.054 0.000 0.909 128 S HN 0.032 nan 8.310 nan 0.000 0.555 129 F N 0.561 120.462 119.950 -0.081 0.000 2.293 129 F HA 0.028 4.555 4.527 0.000 0.000 0.297 129 F C 2.401 178.147 175.800 -0.091 0.000 1.089 129 F CA 0.610 58.562 58.000 -0.080 0.000 1.377 129 F CB -0.526 38.440 39.000 -0.058 0.000 1.051 129 F HN 0.397 nan 8.300 nan 0.000 0.511 130 V N -0.627 119.339 119.914 0.087 0.000 2.233 130 V HA -0.303 3.817 4.120 0.000 0.000 0.247 130 V C 2.291 178.346 176.094 -0.064 0.000 1.050 130 V CA 1.800 64.105 62.300 0.008 0.000 1.010 130 V CB -0.953 30.863 31.823 -0.011 0.000 0.637 130 V HN 0.138 nan 8.190 nan 0.000 0.444 131 V N -0.550 119.288 119.914 -0.127 0.000 2.407 131 V HA -0.279 3.841 4.120 0.000 0.000 0.248 131 V C 2.489 178.445 176.094 -0.230 0.000 1.055 131 V CA 2.190 64.363 62.300 -0.211 0.000 1.049 131 V CB -0.685 30.955 31.823 -0.306 0.000 0.662 131 V HN 0.456 nan 8.190 nan 0.000 0.455 132 K N 0.238 120.505 120.400 -0.223 0.000 2.057 132 K HA -0.156 4.164 4.320 0.000 0.000 0.207 132 K C 2.537 179.061 176.600 -0.128 0.000 1.049 132 K CA 1.673 57.832 56.287 -0.213 0.000 0.931 132 K CB -0.549 31.806 32.500 -0.241 0.000 0.714 132 K HN 0.461 nan 8.250 nan 0.000 0.440 133 S N -0.302 115.356 115.700 -0.071 0.000 2.357 133 S HA -0.084 4.386 4.470 0.000 0.000 0.221 133 S C 1.798 176.349 174.600 -0.082 0.000 1.031 133 S CA 0.744 58.917 58.200 -0.044 0.000 0.982 133 S CB -0.312 62.886 63.200 -0.003 0.000 0.853 133 S HN 0.173 nan 8.310 nan 0.000 0.458 134 L N 1.963 123.124 121.223 -0.102 0.000 2.013 134 L HA -0.054 4.286 4.340 0.000 0.000 0.212 134 L C 2.643 179.410 176.870 -0.172 0.000 1.073 134 L CA 1.484 56.245 54.840 -0.132 0.000 0.753 134 L CB -1.426 40.555 42.059 -0.130 0.000 0.890 134 L HN 0.247 nan 8.230 nan 0.000 0.432 135 V N -0.368 119.445 119.914 -0.168 0.000 2.255 135 V HA -0.330 3.790 4.120 0.000 0.000 0.247 135 V C 2.736 178.749 176.094 -0.135 0.000 1.051 135 V CA 1.730 63.933 62.300 -0.161 0.000 1.018 135 V CB -1.206 30.508 31.823 -0.183 0.000 0.641 135 V HN 0.540 nan 8.190 nan 0.000 0.445 136 A N -1.008 121.745 122.820 -0.112 0.000 1.908 136 A HA -0.344 3.976 4.320 0.000 0.000 0.218 136 A C 2.244 179.778 177.584 -0.084 0.000 1.181 136 A CA 2.335 54.326 52.037 -0.077 0.000 0.627 136 A CB -0.639 18.328 19.000 -0.056 0.000 0.818 136 A HN 0.621 nan 8.150 nan 0.000 0.445 137 Q N -0.680 119.051 119.800 -0.115 0.000 2.045 137 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 137 Q C 2.289 178.155 176.000 -0.222 0.000 0.991 137 Q CA 2.182 57.905 55.803 -0.133 0.000 0.851 137 Q CB -0.208 28.442 28.738 -0.147 0.000 0.911 137 Q HN 0.803 nan 8.270 nan 0.000 0.418 138 Q N -0.282 119.290 119.800 -0.381 0.000 2.170 138 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 138 Q C 1.879 177.838 176.000 -0.069 0.000 0.976 138 Q CA 1.478 57.011 55.803 -0.450 0.000 0.858 138 Q CB 0.040 28.556 28.738 -0.370 0.000 0.907 138 Q HN 0.496 nan 8.270 nan 0.000 0.433 139 E N 0.696 120.870 120.200 -0.044 0.000 2.072 139 E HA -0.144 4.206 4.350 0.000 0.000 0.190 139 E C 1.895 178.530 176.600 0.059 0.000 0.982 139 E CA 0.624 57.042 56.400 0.029 0.000 0.803 139 E CB 0.024 29.726 29.700 0.002 0.000 0.755 139 E HN 0.190 nan 8.360 nan 0.000 0.453 140 K N 1.259 121.677 120.400 0.030 0.000 1.985 140 K HA -0.160 4.160 4.320 0.000 0.000 0.210 140 K C 2.243 178.894 176.600 0.085 0.000 1.047 140 K CA 1.317 57.630 56.287 0.042 0.000 0.932 140 K CB -0.188 32.325 32.500 0.023 0.000 0.716 140 K HN 0.060 nan 8.250 nan 0.000 0.439 141 A N 1.134 124.042 122.820 0.145 0.000 1.927 141 A HA -0.205 4.115 4.320 0.000 0.000 0.220 141 A C 2.346 180.082 177.584 0.253 0.000 1.185 141 A CA 2.281 54.477 52.037 0.264 0.000 0.639 141 A CB -1.036 18.257 19.000 0.488 0.000 0.820 141 A HN 0.555 nan 8.150 nan 0.000 0.451 142 A N -0.910 122.094 122.820 0.306 0.000 2.070 142 A HA 0.250 4.570 4.320 0.000 0.000 0.220 142 A C 2.314 179.874 177.584 -0.040 0.000 1.159 142 A CA 1.896 53.952 52.037 0.031 0.000 0.656 142 A CB -0.627 18.497 19.000 0.207 0.000 0.800 142 A HN 1.009 nan 8.150 nan 0.000 0.453 143 A N -0.259 122.574 122.820 0.021 0.000 1.911 143 A HA 0.016 4.337 4.320 0.000 0.000 0.212 143 A C 1.730 179.292 177.584 -0.038 0.000 1.189 143 A CA 1.230 53.265 52.037 -0.004 0.000 0.639 143 A CB -0.338 18.673 19.000 0.019 0.000 0.839 143 A HN 0.368 nan 8.150 nan 0.000 0.449 144 D N 0.259 120.643 120.400 -0.027 0.000 2.116 144 D HA -0.153 4.487 4.640 0.000 0.000 0.193 144 D C 1.829 178.069 176.300 -0.101 0.000 0.998 144 D CA 2.177 56.150 54.000 -0.045 0.000 0.836 144 D CB -0.526 40.262 40.800 -0.021 0.000 0.951 144 D HN 0.465 nan 8.370 nan 0.000 0.449 145 V N -1.241 118.556 119.914 -0.196 0.000 3.544 145 V HA 0.079 4.199 4.120 0.000 0.000 0.304 145 V C 0.221 176.193 176.094 -0.203 0.000 1.256 145 V CA -0.037 62.070 62.300 -0.320 0.000 1.232 145 V CB -1.176 30.130 31.823 -0.861 0.000 1.065 145 V HN 0.141 nan 8.190 nan 0.000 0.423 146 Q N -0.341 119.385 119.800 -0.122 0.000 2.372 146 Q HA -0.231 4.109 4.340 0.000 0.000 0.333 146 Q C 0.149 176.099 176.000 -0.082 0.000 1.285 146 Q CA 0.774 56.530 55.803 -0.078 0.000 0.983 146 Q CB -1.345 27.368 28.738 -0.041 0.000 1.229 146 Q HN 0.750 nan 8.270 nan 0.000 0.442 147 L N 0.367 121.506 121.223 -0.140 0.000 2.601 147 L HA -0.119 4.221 4.340 0.000 0.000 0.277 147 L C 1.211 178.001 176.870 -0.133 0.000 1.219 147 L CA 1.145 55.913 54.840 -0.120 0.000 0.915 147 L CB 0.518 42.428 42.059 -0.248 0.000 1.160 147 L HN 0.162 nan 8.230 nan 0.000 0.494 148 R N 3.406 123.846 120.500 -0.100 0.000 2.167 148 R HA 0.305 4.645 4.340 0.000 0.000 0.201 148 R C 0.623 176.787 176.300 -0.226 0.000 1.024 148 R CA 0.662 56.662 56.100 -0.166 0.000 1.053 148 R CB 0.040 30.292 30.300 -0.080 0.000 0.987 148 R HN 0.798 nan 8.270 nan 0.000 0.493 149 G N -0.626 108.123 108.800 -0.084 0.000 2.705 149 G HA2 0.281 4.241 3.960 0.000 0.000 0.299 149 G HA3 0.281 4.241 3.960 0.000 0.000 0.299 149 G C 0.430 175.443 174.900 0.190 0.000 1.315 149 G CA -0.543 44.553 45.100 -0.006 0.000 1.045 149 G HN -0.052 nan 8.290 nan 0.000 0.517 150 V N -0.411 119.687 119.914 0.306 0.000 2.788 150 V HA 0.399 4.519 4.120 0.000 0.000 0.251 150 V C 1.333 177.593 176.094 0.277 0.000 1.068 150 V CA 1.734 64.287 62.300 0.423 0.000 1.090 150 V CB -0.227 31.751 31.823 0.258 0.000 0.710 150 V HN 0.885 nan 8.190 nan 0.000 0.467 151 A N -0.813 122.151 122.820 0.240 0.000 2.380 151 A HA 0.954 5.274 4.320 0.000 0.000 0.315 151 A C -0.489 177.245 177.584 0.250 0.000 1.101 151 A CA 0.154 52.339 52.037 0.246 0.000 0.771 151 A CB 1.853 20.950 19.000 0.162 0.000 1.287 151 A HN 1.065 nan 8.150 nan 0.000 0.436 152 A N 0.673 123.676 122.820 0.305 0.000 2.522 152 A HA 0.650 4.970 4.320 0.000 0.000 0.294 152 A C -1.243 176.482 177.584 0.235 0.000 1.001 152 A CA 0.077 52.226 52.037 0.187 0.000 0.642 152 A CB 0.412 19.493 19.000 0.135 0.000 1.326 152 A HN 1.870 nan 8.150 nan 0.000 0.435 153 M N 0.888 120.448 119.600 -0.067 0.000 2.324 153 M HA 0.783 5.263 4.480 0.000 0.000 0.288 153 M C -2.222 173.917 176.300 -0.269 0.000 1.097 153 M CA -0.380 54.956 55.300 0.058 0.000 0.928 153 M CB 1.329 34.035 32.600 0.177 0.000 1.648 153 M HN 0.638 nan 8.290 nan 0.000 0.460 154 F N 3.174 123.242 119.950 0.196 0.000 2.546 154 F HA 0.755 5.282 4.527 0.000 0.000 0.320 154 F C -0.585 175.266 175.800 0.083 0.000 1.076 154 F CA -0.887 57.199 58.000 0.144 0.000 0.928 154 F CB 2.081 41.179 39.000 0.163 0.000 1.189 154 F HN 0.179 nan 8.300 nan 0.000 0.465 155 V N 2.755 122.804 119.914 0.226 0.000 2.487 155 V HA 0.308 4.428 4.120 0.000 0.000 0.298 155 V C -0.245 175.883 176.094 0.057 0.000 1.028 155 V CA -1.158 61.217 62.300 0.125 0.000 0.860 155 V CB 1.485 33.368 31.823 0.100 0.000 0.991 155 V HN 0.854 nan 8.190 nan 0.000 0.427 156 N N 3.625 122.338 118.700 0.021 0.000 2.693 156 N HA -0.224 4.516 4.740 0.000 0.000 0.249 156 N C 1.309 176.772 175.510 -0.080 0.000 1.119 156 N CA 1.484 54.508 53.050 -0.042 0.000 0.717 156 N CB -1.084 37.356 38.487 -0.079 0.000 1.071 156 N HN 1.543 nan 8.380 nan 0.000 0.555 157 G N -0.818 107.977 108.800 -0.009 0.000 2.200 157 G HA2 -0.420 3.540 3.960 0.000 0.000 0.267 157 G HA3 -0.420 3.540 3.960 0.000 0.000 0.267 157 G C 1.014 175.862 174.900 -0.086 0.000 0.993 157 G CA 1.498 46.585 45.100 -0.020 0.000 0.701 157 G HN 0.581 nan 8.290 nan 0.000 0.524 158 K N -1.599 118.650 120.400 -0.252 0.000 2.225 158 K HA 0.269 4.589 4.320 0.000 0.000 0.204 158 K C 0.357 176.704 176.600 -0.423 0.000 1.047 158 K CA 0.560 56.546 56.287 -0.501 0.000 0.970 158 K CB 0.327 32.199 32.500 -1.048 0.000 0.939 158 K HN 0.385 nan 8.250 nan 0.000 0.472 159 Y N 0.898 121.284 120.300 0.144 0.000 2.457 159 Y HA 0.389 4.939 4.550 0.000 0.000 0.333 159 Y C -0.296 175.706 175.900 0.171 0.000 1.119 159 Y CA -1.178 57.026 58.100 0.174 0.000 1.143 159 Y CB 1.077 39.572 38.460 0.059 0.000 1.230 159 Y HN -0.084 nan 8.280 nan 0.000 0.469 160 Q N 2.853 122.810 119.800 0.261 0.000 2.320 160 Q HA 0.365 4.705 4.340 0.000 0.000 0.268 160 Q C -1.410 174.574 176.000 -0.027 0.000 1.023 160 Q CA -0.690 55.049 55.803 -0.108 0.000 0.744 160 Q CB 1.005 29.643 28.738 -0.167 0.000 1.246 160 Q HN 0.684 nan 8.270 nan 0.000 0.462 161 L N 3.202 124.368 121.223 -0.094 0.000 2.543 161 L HA -0.019 4.321 4.340 0.000 0.000 0.285 161 L C 0.205 177.085 176.870 0.017 0.000 1.236 161 L CA 0.865 55.671 54.840 -0.056 0.000 0.871 161 L CB -0.119 41.808 42.059 -0.220 0.000 1.121 161 L HN 0.746 nan 8.230 nan 0.000 0.501 162 N N 4.566 123.303 118.700 0.062 0.000 2.746 162 N HA 0.264 5.004 4.740 0.000 0.000 0.250 162 N C -1.626 173.984 175.510 0.166 0.000 1.146 162 N CA -1.695 51.413 53.050 0.098 0.000 0.828 162 N CB 1.199 39.721 38.487 0.058 0.000 1.158 162 N HN 0.215 nan 8.380 nan 0.000 0.519 163 P HA -0.174 nan 4.420 nan 0.000 0.220 163 P C 0.429 177.946 177.300 0.360 0.000 1.148 163 P CA 1.168 64.557 63.100 0.482 0.000 0.803 163 P CB 0.436 32.529 31.700 0.656 0.000 0.782 164 Q N -0.437 119.490 119.800 0.212 0.000 2.541 164 Q HA 0.065 4.405 4.340 0.000 0.000 0.215 164 Q C 1.572 177.642 176.000 0.117 0.000 0.977 164 Q CA 0.892 56.775 55.803 0.133 0.000 0.934 164 Q CB -0.408 28.378 28.738 0.081 0.000 0.988 164 Q HN 0.278 nan 8.270 nan 0.000 0.521 165 G N -0.149 108.733 108.800 0.137 0.000 4.044 165 G HA2 0.425 4.385 3.960 0.000 0.000 0.297 165 G HA3 0.425 4.385 3.960 0.000 0.000 0.297 165 G C -0.244 174.730 174.900 0.123 0.000 1.101 165 G CA -0.251 44.908 45.100 0.098 0.000 0.884 165 G HN 0.018 nan 8.290 nan 0.000 0.538 166 M N -0.498 119.216 119.600 0.189 0.000 2.658 166 M HA 0.303 4.783 4.480 0.000 0.000 0.295 166 M C -1.361 175.073 176.300 0.223 0.000 1.248 166 M CA -0.886 54.536 55.300 0.204 0.000 0.843 166 M CB 2.389 35.132 32.600 0.237 0.000 1.749 166 M HN -0.007 nan 8.290 nan 0.000 0.464 167 D N 0.955 121.465 120.400 0.184 0.000 2.357 167 D HA 0.066 4.706 4.640 0.000 0.000 0.265 167 D C 0.871 177.307 176.300 0.228 0.000 1.334 167 D CA 0.323 54.415 54.000 0.154 0.000 0.984 167 D CB 0.667 41.527 40.800 0.100 0.000 1.077 167 D HN 0.620 nan 8.370 nan 0.000 0.514 168 T N -0.586 114.062 114.554 0.157 0.000 3.100 168 T HA -0.082 4.268 4.350 0.000 0.000 0.253 168 T C 1.972 176.679 174.700 0.012 0.000 1.118 168 T CA 0.389 62.522 62.100 0.055 0.000 1.058 168 T CB -0.161 68.664 68.868 -0.071 0.000 0.953 168 T HN 0.310 nan 8.240 nan 0.000 0.515 169 S N 2.010 117.731 115.700 0.035 0.000 2.387 169 S HA -0.126 4.344 4.470 0.000 0.000 0.230 169 S C 1.002 175.613 174.600 0.018 0.000 1.035 169 S CA 0.790 59.001 58.200 0.017 0.000 1.014 169 S CB -0.595 62.618 63.200 0.022 0.000 0.836 169 S HN 0.599 nan 8.310 nan 0.000 0.466 170 N N -0.318 118.408 118.700 0.044 0.000 2.448 170 N HA 0.347 5.087 4.740 0.000 0.000 0.279 170 N C 0.127 175.684 175.510 0.079 0.000 1.025 170 N CA -0.431 52.645 53.050 0.043 0.000 0.898 170 N CB 1.492 40.004 38.487 0.041 0.000 1.303 170 N HN 0.007 nan 8.380 nan 0.000 0.495 171 M N 1.937 121.567 119.600 0.051 0.000 2.159 171 M HA -0.060 4.420 4.480 0.000 0.000 0.263 171 M C 1.072 177.443 176.300 0.118 0.000 1.063 171 M CA 1.408 56.757 55.300 0.082 0.000 1.110 171 M CB -0.156 32.446 32.600 0.004 0.000 1.374 171 M HN 0.498 nan 8.290 nan 0.000 0.411 172 D N -0.892 119.547 120.400 0.066 0.000 2.218 172 D HA -0.106 4.534 4.640 0.000 0.000 0.204 172 D C 2.037 178.371 176.300 0.058 0.000 0.976 172 D CA 1.131 55.161 54.000 0.050 0.000 0.853 172 D CB 0.036 40.853 40.800 0.029 0.000 0.939 172 D HN 0.232 nan 8.370 nan 0.000 0.481 173 V N 0.692 120.653 119.914 0.079 0.000 2.379 173 V HA -0.154 3.966 4.120 0.000 0.000 0.243 173 V C 2.097 178.248 176.094 0.096 0.000 1.035 173 V CA 0.809 63.153 62.300 0.073 0.000 1.035 173 V CB -0.551 31.315 31.823 0.071 0.000 0.673 173 V HN 0.061 nan 8.190 nan 0.000 0.457 174 F N 1.158 121.116 119.950 0.014 0.000 2.065 174 F HA -0.228 4.299 4.527 0.000 0.000 0.298 174 F C 2.220 178.044 175.800 0.040 0.000 1.112 174 F CA 2.128 60.146 58.000 0.030 0.000 1.212 174 F CB -0.489 38.511 39.000 -0.001 0.000 0.975 174 F HN -0.041 nan 8.300 nan 0.000 0.476 175 V N 0.783 120.705 119.914 0.013 0.000 2.252 175 V HA -0.354 3.766 4.120 0.000 0.000 0.249 175 V C 2.554 178.596 176.094 -0.086 0.000 1.056 175 V CA 2.244 64.486 62.300 -0.097 0.000 1.022 175 V CB -0.902 30.915 31.823 -0.010 0.000 0.641 175 V HN 0.402 nan 8.190 nan 0.000 0.445 176 Q N -0.339 119.441 119.800 -0.033 0.000 2.030 176 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 176 Q C 2.282 178.271 176.000 -0.017 0.000 0.986 176 Q CA 2.147 57.943 55.803 -0.012 0.000 0.843 176 Q CB -0.541 28.200 28.738 0.005 0.000 0.904 176 Q HN 0.762 nan 8.270 nan 0.000 0.420 177 Q N -0.502 119.277 119.800 -0.036 0.000 2.112 177 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 177 Q C 1.958 177.917 176.000 -0.068 0.000 0.987 177 Q CA 1.531 57.324 55.803 -0.017 0.000 0.858 177 Q CB -0.175 28.549 28.738 -0.023 0.000 0.905 177 Q HN 0.381 nan 8.270 nan 0.000 0.420 178 Y N -0.035 120.058 120.300 -0.346 0.000 2.109 178 Y HA -0.195 4.355 4.550 0.000 0.000 0.285 178 Y C 2.145 177.922 175.900 -0.205 0.000 1.131 178 Y CA 1.763 59.642 58.100 -0.368 0.000 1.121 178 Y CB -0.600 37.486 38.460 -0.623 0.000 0.987 178 Y HN 0.206 nan 8.280 nan 0.000 0.495 179 A N -0.001 122.867 122.820 0.080 0.000 1.978 179 A HA -0.222 4.098 4.320 0.000 0.000 0.220 179 A C 1.902 179.456 177.584 -0.051 0.000 1.170 179 A CA 2.129 54.191 52.037 0.041 0.000 0.636 179 A CB -0.829 18.195 19.000 0.041 0.000 0.810 179 A HN 0.574 nan 8.150 nan 0.000 0.448 180 D N -0.614 119.754 120.400 -0.052 0.000 2.097 180 D HA -0.078 4.562 4.640 0.000 0.000 0.197 180 D C 2.055 178.204 176.300 -0.253 0.000 0.984 180 D CA 1.846 55.817 54.000 -0.048 0.000 0.826 180 D CB -0.705 40.155 40.800 0.101 0.000 0.973 180 D HN 0.408 nan 8.370 nan 0.000 0.460 181 T N 0.700 115.019 114.554 -0.392 0.000 2.803 181 T HA -0.104 4.246 4.350 0.000 0.000 0.269 181 T C 2.210 176.649 174.700 -0.434 0.000 1.052 181 T CA 0.707 62.427 62.100 -0.633 0.000 1.136 181 T CB -0.265 68.335 68.868 -0.446 0.000 0.864 181 T HN -0.023 nan 8.240 nan 0.000 0.467 182 V N 1.567 121.283 119.914 -0.329 0.000 2.229 182 V HA -0.167 3.953 4.120 0.000 0.000 0.243 182 V C 2.526 178.513 176.094 -0.179 0.000 1.042 182 V CA 1.797 63.958 62.300 -0.231 0.000 1.000 182 V CB -0.598 31.136 31.823 -0.148 0.000 0.637 182 V HN 0.425 nan 8.190 nan 0.000 0.446 183 K N -0.572 119.751 120.400 -0.127 0.000 2.044 183 K HA -0.300 4.020 4.320 0.000 0.000 0.210 183 K C 2.286 178.823 176.600 -0.106 0.000 1.049 183 K CA 2.459 58.696 56.287 -0.084 0.000 0.927 183 K CB -0.487 31.991 32.500 -0.037 0.000 0.713 183 K HN 0.550 nan 8.250 nan 0.000 0.443 184 Y N 1.269 121.398 120.300 -0.285 0.000 2.145 184 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 184 Y C 1.662 177.358 175.900 -0.339 0.000 1.145 184 Y CA 1.647 59.557 58.100 -0.317 0.000 1.148 184 Y CB -0.275 37.832 38.460 -0.588 0.000 0.981 184 Y HN 0.031 nan 8.280 nan 0.000 0.507 185 L N 0.530 121.387 121.223 -0.611 0.000 2.465 185 L HA -0.081 4.259 4.340 0.000 0.000 0.224 185 L C 1.765 178.449 176.870 -0.309 0.000 1.145 185 L CA 1.060 55.489 54.840 -0.686 0.000 0.834 185 L CB -0.621 41.089 42.059 -0.583 0.000 0.944 185 L HN 0.372 nan 8.230 nan 0.000 0.451 186 S N -0.363 115.203 115.700 -0.223 0.000 2.871 186 S HA 0.184 4.654 4.470 0.000 0.000 0.254 186 S C 0.160 174.693 174.600 -0.111 0.000 1.088 186 S CA -0.597 57.536 58.200 -0.110 0.000 1.166 186 S CB -0.575 62.580 63.200 -0.075 0.000 0.826 186 S HN 0.581 nan 8.310 nan 0.000 0.471 187 E N 0.000 120.101 120.200 -0.165 0.000 2.725 187 E HA 0.000 4.350 4.350 0.000 0.000 0.291 187 E CA 0.000 56.318 56.400 -0.137 0.000 0.976 187 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440