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 1e2x_1_A DATA FIRST_RESID 6 DATA SEQUENCE QSPAGFAEEY IIESIWNNRF PPGTILPAER ELSELIGVTR TTLREVLQRL DATA SEQUENCE ARDGWLTIQH GKPTKVNNFW ETSGLNILET LARLDHESVP QLIDNLLSVR DATA SEQUENCE TNISTIFIRT AFRQHPDKAQ EVLATANEVA DHADAFAELD YNIFRGLAFA DATA SEQUENCE SGNPIYGLIL NGMKGLYTRI GRHYFANPEA RSLALGFYHK LSALCSEGAH DATA SEQUENCE DQVYETVRRY GHESGEIWHR MQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.035 176.000 0.058 0.000 1.003 6 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 6 Q CB 0.000 28.796 28.738 0.096 0.000 1.108 7 S N 2.795 118.529 115.700 0.056 0.000 2.580 7 S HA 0.265 4.738 4.470 0.005 0.000 0.266 7 S C -1.924 172.725 174.600 0.083 0.000 1.354 7 S CA -0.574 57.655 58.200 0.050 0.000 1.008 7 S CB 0.577 63.802 63.200 0.041 0.000 0.898 7 S HN 0.545 nan 8.310 nan 0.000 0.555 8 P HA -0.004 nan 4.420 nan 0.000 0.217 8 P C 1.550 178.929 177.300 0.131 0.000 1.150 8 P CA 1.734 64.886 63.100 0.086 0.000 0.832 8 P CB -0.217 31.504 31.700 0.035 0.000 0.787 9 A N -0.270 122.600 122.820 0.084 0.000 1.898 9 A HA -0.031 4.292 4.320 0.005 0.000 0.216 9 A C 2.461 180.085 177.584 0.068 0.000 1.181 9 A CA 1.928 54.005 52.037 0.067 0.000 0.620 9 A CB -1.820 17.206 19.000 0.043 0.000 0.819 9 A HN 0.257 nan 8.150 nan 0.000 0.442 10 G N -1.115 107.730 108.800 0.076 0.000 2.421 10 G HA2 -0.237 3.727 3.960 0.005 0.000 0.216 10 G HA3 -0.237 3.727 3.960 0.005 0.000 0.216 10 G C 1.475 176.418 174.900 0.071 0.000 1.171 10 G CA 1.172 46.307 45.100 0.059 0.000 0.775 10 G HN 0.482 nan 8.290 nan 0.000 0.543 11 F N 2.466 122.418 119.950 0.002 0.000 2.126 11 F HA 0.025 4.555 4.527 0.005 0.000 0.299 11 F C 2.767 178.591 175.800 0.039 0.000 1.096 11 F CA 1.460 59.467 58.000 0.013 0.000 1.255 11 F CB -0.295 38.705 39.000 -0.001 0.000 0.997 11 F HN 0.227 nan 8.300 nan 0.000 0.479 12 A N -0.201 122.640 122.820 0.034 0.000 1.898 12 A HA -0.217 4.107 4.320 0.005 0.000 0.216 12 A C 2.247 179.799 177.584 -0.053 0.000 1.181 12 A CA 1.701 53.726 52.037 -0.020 0.000 0.620 12 A CB -1.034 18.009 19.000 0.072 0.000 0.819 12 A HN 0.574 nan 8.150 nan 0.000 0.442 13 E N -0.224 119.941 120.200 -0.058 0.000 2.051 13 E HA -0.263 4.090 4.350 0.005 0.000 0.192 13 E C 2.035 178.522 176.600 -0.188 0.000 0.991 13 E CA 1.438 57.779 56.400 -0.099 0.000 0.799 13 E CB -0.176 29.482 29.700 -0.071 0.000 0.748 13 E HN 0.771 nan 8.360 nan 0.000 0.449 14 E N -0.670 119.412 120.200 -0.197 0.000 2.106 14 E HA -0.243 4.110 4.350 0.005 0.000 0.192 14 E C 1.969 178.386 176.600 -0.304 0.000 0.984 14 E CA 1.056 57.303 56.400 -0.255 0.000 0.806 14 E CB -0.322 29.254 29.700 -0.207 0.000 0.750 14 E HN 0.410 nan 8.360 nan 0.000 0.458 15 Y N 1.018 121.047 120.300 -0.450 0.000 2.145 15 Y HA -0.166 4.388 4.550 0.006 0.000 0.286 15 Y C 1.942 177.695 175.900 -0.244 0.000 1.145 15 Y CA 1.975 59.826 58.100 -0.414 0.000 1.148 15 Y CB -0.108 38.039 38.460 -0.521 0.000 0.981 15 Y HN 0.039 nan 8.280 nan 0.000 0.507 16 I N -0.316 120.213 120.570 -0.069 0.000 2.202 16 I HA -0.318 3.855 4.170 0.005 0.000 0.242 16 I C 2.269 178.244 176.117 -0.238 0.000 1.091 16 I CA 1.499 62.799 61.300 0.001 0.000 1.368 16 I CB -0.392 37.659 38.000 0.084 0.000 1.058 16 I HN 0.235 nan 8.210 nan 0.000 0.410 17 I N 0.601 120.907 120.570 -0.441 0.000 2.179 17 I HA -0.295 3.878 4.170 0.005 0.000 0.242 17 I C 2.463 178.257 176.117 -0.538 0.000 1.088 17 I CA 1.567 62.420 61.300 -0.746 0.000 1.357 17 I CB -0.369 37.043 38.000 -0.981 0.000 1.051 17 I HN 0.229 nan 8.210 nan 0.000 0.409 18 E N 0.302 120.229 120.200 -0.455 0.000 2.110 18 E HA -0.188 4.165 4.350 0.005 0.000 0.193 18 E C 2.295 178.695 176.600 -0.334 0.000 0.988 18 E CA 1.479 57.665 56.400 -0.357 0.000 0.804 18 E CB 0.003 29.477 29.700 -0.377 0.000 0.745 18 E HN 0.335 nan 8.360 nan 0.000 0.458 19 S N 0.273 115.661 115.700 -0.520 0.000 2.423 19 S HA -0.070 4.403 4.470 0.005 0.000 0.231 19 S C 1.881 176.265 174.600 -0.359 0.000 1.014 19 S CA 0.592 58.405 58.200 -0.646 0.000 0.965 19 S CB -0.027 62.474 63.200 -1.166 0.000 0.785 19 S HN 0.213 nan 8.310 nan 0.000 0.495 20 I N 0.056 120.540 120.570 -0.144 0.000 2.277 20 I HA -0.133 4.040 4.170 0.005 0.000 0.243 20 I C 2.301 178.484 176.117 0.109 0.000 1.094 20 I CA 0.874 62.214 61.300 0.067 0.000 1.393 20 I CB -0.270 37.806 38.000 0.125 0.000 1.078 20 I HN 0.476 nan 8.210 nan 0.000 0.417 21 W N 3.346 124.541 121.300 -0.176 0.000 2.342 21 W HA -0.233 4.427 4.660 0.000 0.000 0.297 21 W C 1.708 178.199 176.519 -0.047 0.000 1.213 21 W CA 1.980 59.263 57.345 -0.103 0.000 1.251 21 W CB -0.259 29.078 29.460 -0.205 0.000 1.136 21 W HN 0.350 nan 8.180 nan 0.000 0.526 22 N N 0.269 118.986 118.700 0.028 0.000 2.314 22 N HA -0.099 4.644 4.740 0.005 0.000 0.200 22 N C 0.096 175.543 175.510 -0.104 0.000 1.135 22 N CA 0.774 53.785 53.050 -0.065 0.000 0.835 22 N CB -1.228 37.224 38.487 -0.058 0.000 0.989 22 N HN 0.084 nan 8.380 nan 0.000 0.478 23 N N 0.040 118.691 118.700 -0.081 0.000 2.741 23 N HA -0.241 4.503 4.740 0.005 0.000 0.251 23 N C 0.734 176.197 175.510 -0.080 0.000 1.112 23 N CA 0.855 53.877 53.050 -0.048 0.000 0.750 23 N CB -0.937 37.527 38.487 -0.039 0.000 1.119 23 N HN 0.612 nan 8.380 nan 0.000 0.561 24 R N -0.068 120.303 120.500 -0.215 0.000 2.092 24 R HA -0.020 4.323 4.340 0.005 0.000 0.231 24 R C -0.135 176.068 176.300 -0.163 0.000 1.119 24 R CA 1.155 57.072 56.100 -0.306 0.000 0.970 24 R CB 0.077 29.997 30.300 -0.633 0.000 0.864 24 R HN 0.040 nan 8.270 nan 0.000 0.440 25 F N 1.622 121.570 119.950 -0.002 0.000 2.451 25 F HA 0.458 4.989 4.527 0.007 0.000 0.367 25 F C -2.322 173.508 175.800 0.050 0.000 1.100 25 F CA -3.967 54.048 58.000 0.024 0.000 1.171 25 F CB 1.096 40.109 39.000 0.021 0.000 1.405 25 F HN -0.150 nan 8.300 nan 0.000 0.482 26 P HA 0.144 nan 4.420 nan 0.000 0.268 26 P C -2.520 174.877 177.300 0.162 0.000 1.204 26 P CA -1.054 62.133 63.100 0.144 0.000 0.768 26 P CB 0.303 32.057 31.700 0.090 0.000 0.842 27 P HA 0.069 nan 4.420 nan 0.000 0.266 27 P C 0.979 178.331 177.300 0.087 0.000 1.195 27 P CA 1.294 64.490 63.100 0.161 0.000 0.768 27 P CB 0.194 31.967 31.700 0.123 0.000 0.838 28 G N 1.005 109.849 108.800 0.074 0.000 2.176 28 G HA2 -0.172 3.791 3.960 0.005 0.000 0.232 28 G HA3 -0.172 3.791 3.960 0.005 0.000 0.232 28 G C 0.254 175.185 174.900 0.050 0.000 0.986 28 G CA 0.292 45.421 45.100 0.047 0.000 0.643 28 G HN 0.833 nan 8.290 nan 0.000 0.522 29 T N -1.618 112.977 114.554 0.068 0.000 2.888 29 T HA 0.775 5.128 4.350 0.005 0.000 0.288 29 T C 0.199 174.930 174.700 0.051 0.000 1.063 29 T CA -0.901 61.235 62.100 0.059 0.000 1.010 29 T CB 2.264 71.175 68.868 0.071 0.000 1.214 29 T HN 0.479 nan 8.240 nan 0.000 0.533 30 I N 1.484 122.073 120.570 0.032 0.000 2.474 30 I HA 0.282 4.456 4.170 0.005 0.000 0.287 30 I C 0.044 176.149 176.117 -0.021 0.000 1.048 30 I CA -0.896 60.409 61.300 0.009 0.000 1.383 30 I CB 1.202 39.204 38.000 0.003 0.000 1.412 30 I HN 0.523 nan 8.210 nan 0.000 0.531 31 L N 9.341 130.527 121.223 -0.062 0.000 2.426 31 L HA 0.362 4.705 4.340 0.005 0.000 0.271 31 L C -2.157 174.599 176.870 -0.189 0.000 1.169 31 L CA -1.035 53.694 54.840 -0.184 0.000 0.836 31 L CB 0.027 41.973 42.059 -0.187 0.000 1.112 31 L HN 0.326 nan 8.230 nan 0.000 0.465 32 P HA 0.100 nan 4.420 nan 0.000 0.269 32 P C -1.101 176.125 177.300 -0.123 0.000 1.211 32 P CA -0.105 62.895 63.100 -0.166 0.000 0.781 32 P CB 0.345 31.936 31.700 -0.182 0.000 0.877 33 A N 2.058 124.840 122.820 -0.063 0.000 2.520 33 A HA -0.037 4.287 4.320 0.005 0.000 0.235 33 A C 1.440 178.998 177.584 -0.043 0.000 1.065 33 A CA 0.083 52.094 52.037 -0.043 0.000 0.764 33 A CB -0.264 18.723 19.000 -0.022 0.000 1.002 33 A HN 0.659 nan 8.150 nan 0.000 0.502 34 E N 1.546 121.725 120.200 -0.034 0.000 2.097 34 E HA -0.305 4.048 4.350 0.005 0.000 0.196 34 E C 2.574 179.164 176.600 -0.015 0.000 1.000 34 E CA 1.858 58.242 56.400 -0.026 0.000 0.804 34 E CB -0.267 29.423 29.700 -0.017 0.000 0.740 34 E HN 0.806 nan 8.360 nan 0.000 0.454 35 R N 1.547 122.041 120.500 -0.010 0.000 2.081 35 R HA -0.184 4.159 4.340 0.005 0.000 0.235 35 R C 1.873 178.173 176.300 -0.001 0.000 1.131 35 R CA 1.930 58.027 56.100 -0.004 0.000 0.960 35 R CB -1.253 29.045 30.300 -0.002 0.000 0.856 35 R HN 0.326 nan 8.270 nan 0.000 0.436 36 E N 0.069 120.268 120.200 -0.002 0.000 2.047 36 E HA -0.074 4.279 4.350 0.005 0.000 0.191 36 E C 2.205 178.815 176.600 0.017 0.000 0.987 36 E CA 1.114 57.520 56.400 0.010 0.000 0.799 36 E CB -0.109 29.596 29.700 0.009 0.000 0.752 36 E HN 0.556 nan 8.360 nan 0.000 0.449 37 L N 0.739 121.962 121.223 -0.000 0.000 2.017 37 L HA -0.192 4.151 4.340 0.005 0.000 0.208 37 L C 2.807 179.686 176.870 0.014 0.000 1.073 37 L CA 1.561 56.409 54.840 0.014 0.000 0.745 37 L CB -0.484 41.557 42.059 -0.030 0.000 0.894 37 L HN 0.264 nan 8.230 nan 0.000 0.432 38 S N -1.207 114.496 115.700 0.004 0.000 2.399 38 S HA -0.248 4.225 4.470 0.005 0.000 0.231 38 S C 1.782 176.381 174.600 -0.002 0.000 1.022 38 S CA 1.315 59.517 58.200 0.003 0.000 0.983 38 S CB -0.318 62.884 63.200 0.003 0.000 0.803 38 S HN 0.443 nan 8.310 nan 0.000 0.480 39 E N 0.414 120.614 120.200 -0.001 0.000 2.072 39 E HA -0.053 4.300 4.350 0.005 0.000 0.190 39 E C 2.007 178.601 176.600 -0.010 0.000 0.982 39 E CA 0.994 57.392 56.400 -0.003 0.000 0.803 39 E CB -0.155 29.547 29.700 0.004 0.000 0.755 39 E HN 0.510 nan 8.360 nan 0.000 0.453 40 L N 0.732 121.952 121.223 -0.004 0.000 2.056 40 L HA -0.096 4.247 4.340 0.005 0.000 0.207 40 L C 1.934 178.732 176.870 -0.119 0.000 1.078 40 L CA 1.552 56.379 54.840 -0.022 0.000 0.749 40 L CB -0.138 41.949 42.059 0.046 0.000 0.901 40 L HN 0.133 nan 8.230 nan 0.000 0.433 41 I N -0.443 120.046 120.570 -0.135 0.000 2.584 41 I HA 0.101 4.274 4.170 0.005 0.000 0.255 41 I C 1.411 177.530 176.117 0.003 0.000 1.145 41 I CA 0.799 61.997 61.300 -0.169 0.000 1.462 41 I CB -0.454 37.474 38.000 -0.121 0.000 1.102 41 I HN 0.487 nan 8.210 nan 0.000 0.433 42 G N 2.056 110.847 108.800 -0.015 0.000 2.255 42 G HA2 -0.137 3.826 3.960 0.005 0.000 0.239 42 G HA3 -0.137 3.826 3.960 0.005 0.000 0.239 42 G C -0.037 174.858 174.900 -0.009 0.000 1.083 42 G CA 0.090 45.176 45.100 -0.023 0.000 0.826 42 G HN 0.367 nan 8.290 nan 0.000 0.493 43 V N -2.804 117.118 119.914 0.013 0.000 3.074 43 V HA 0.964 5.087 4.120 0.005 0.000 0.314 43 V C 0.713 176.813 176.094 0.010 0.000 1.117 43 V CA -0.115 62.197 62.300 0.020 0.000 1.014 43 V CB 1.535 33.389 31.823 0.051 0.000 1.057 43 V HN 1.336 nan 8.190 nan 0.000 0.438 44 T N 0.224 114.783 114.554 0.008 0.000 2.860 44 T HA 0.306 4.659 4.350 0.005 0.000 0.299 44 T C 1.087 175.792 174.700 0.008 0.000 1.045 44 T CA -0.277 61.826 62.100 0.005 0.000 1.071 44 T CB 0.662 69.532 68.868 0.004 0.000 0.985 44 T HN 0.757 nan 8.240 nan 0.000 0.537 45 R N 0.805 121.308 120.500 0.005 0.000 2.127 45 R HA -0.080 4.263 4.340 0.005 0.000 0.238 45 R C 2.772 179.077 176.300 0.007 0.000 1.134 45 R CA 1.895 57.998 56.100 0.005 0.000 0.975 45 R CB -1.677 28.624 30.300 0.002 0.000 0.865 45 R HN 0.988 nan 8.270 nan 0.000 0.447 46 T N -2.361 112.198 114.554 0.007 0.000 2.904 46 T HA -0.044 4.309 4.350 0.005 0.000 0.267 46 T C 1.921 176.629 174.700 0.013 0.000 1.059 46 T CA 1.516 63.621 62.100 0.009 0.000 1.137 46 T CB -0.243 68.630 68.868 0.008 0.000 0.879 46 T HN 0.064 nan 8.240 nan 0.000 0.467 47 T N 2.037 116.600 114.554 0.015 0.000 2.737 47 T HA 0.147 4.500 4.350 0.005 0.000 0.265 47 T C 1.818 176.532 174.700 0.024 0.000 1.038 47 T CA 0.930 63.043 62.100 0.022 0.000 1.144 47 T CB -0.490 68.394 68.868 0.027 0.000 0.866 47 T HN 0.232 nan 8.240 nan 0.000 0.434 48 L N 0.745 121.980 121.223 0.021 0.000 2.012 48 L HA -0.165 4.178 4.340 0.005 0.000 0.210 48 L C 2.762 179.641 176.870 0.016 0.000 1.073 48 L CA 1.751 56.602 54.840 0.020 0.000 0.748 48 L CB -0.309 41.757 42.059 0.013 0.000 0.891 48 L HN 0.250 nan 8.230 nan 0.000 0.431 49 R N -0.309 120.199 120.500 0.013 0.000 2.081 49 R HA -0.194 4.149 4.340 0.005 0.000 0.235 49 R C 2.073 178.383 176.300 0.017 0.000 1.131 49 R CA 1.687 57.795 56.100 0.013 0.000 0.960 49 R CB -0.208 30.098 30.300 0.010 0.000 0.856 49 R HN 0.503 nan 8.270 nan 0.000 0.436 50 E N -0.033 120.179 120.200 0.019 0.000 2.106 50 E HA -0.150 4.204 4.350 0.005 0.000 0.192 50 E C 2.012 178.627 176.600 0.026 0.000 0.984 50 E CA 1.223 57.636 56.400 0.022 0.000 0.806 50 E CB 0.036 29.749 29.700 0.021 0.000 0.750 50 E HN 0.099 nan 8.360 nan 0.000 0.458 51 V N 1.481 121.410 119.914 0.025 0.000 2.358 51 V HA -0.240 3.883 4.120 0.005 0.000 0.246 51 V C 2.259 178.370 176.094 0.030 0.000 1.047 51 V CA 1.416 63.731 62.300 0.025 0.000 1.035 51 V CB -0.359 31.477 31.823 0.022 0.000 0.658 51 V HN 0.269 nan 8.190 nan 0.000 0.452 52 L N -0.623 120.616 121.223 0.027 0.000 2.083 52 L HA -0.188 4.155 4.340 0.005 0.000 0.209 52 L C 2.755 179.653 176.870 0.045 0.000 1.083 52 L CA 1.226 56.085 54.840 0.033 0.000 0.752 52 L CB -0.637 41.433 42.059 0.019 0.000 0.899 52 L HN 0.334 nan 8.230 nan 0.000 0.433 53 Q N 0.157 119.980 119.800 0.038 0.000 2.084 53 Q HA -0.164 4.179 4.340 0.005 0.000 0.202 53 Q C 2.364 178.395 176.000 0.052 0.000 0.978 53 Q CA 1.465 57.292 55.803 0.040 0.000 0.844 53 Q CB -0.206 28.551 28.738 0.030 0.000 0.898 53 Q HN 0.522 nan 8.270 nan 0.000 0.426 54 R N 0.169 120.702 120.500 0.054 0.000 2.073 54 R HA -0.059 4.284 4.340 0.005 0.000 0.234 54 R C 2.541 178.907 176.300 0.110 0.000 1.134 54 R CA 0.982 57.122 56.100 0.067 0.000 0.952 54 R CB -0.473 29.860 30.300 0.055 0.000 0.850 54 R HN 0.218 nan 8.270 nan 0.000 0.433 55 L N 0.329 121.627 121.223 0.125 0.000 2.083 55 L HA -0.149 4.195 4.340 0.005 0.000 0.209 55 L C 2.747 179.757 176.870 0.233 0.000 1.083 55 L CA 1.201 56.182 54.840 0.235 0.000 0.752 55 L CB -0.621 41.534 42.059 0.160 0.000 0.899 55 L HN 0.245 nan 8.230 nan 0.000 0.433 56 A N 0.019 122.922 122.820 0.138 0.000 1.902 56 A HA -0.246 4.078 4.320 0.005 0.000 0.217 56 A C 2.358 179.985 177.584 0.073 0.000 1.181 56 A CA 1.730 53.827 52.037 0.100 0.000 0.623 56 A CB -0.463 18.577 19.000 0.067 0.000 0.818 56 A HN 0.238 nan 8.150 nan 0.000 0.443 57 R N 0.319 120.859 120.500 0.067 0.000 2.115 57 R HA -0.073 4.270 4.340 0.005 0.000 0.230 57 R C 0.600 176.920 176.300 0.033 0.000 1.111 57 R CA 1.607 57.734 56.100 0.044 0.000 0.976 57 R CB -0.482 29.843 30.300 0.043 0.000 0.870 57 R HN 0.460 nan 8.270 nan 0.000 0.445 58 D N -1.541 118.896 120.400 0.062 0.000 2.340 58 D HA 0.166 4.809 4.640 0.005 0.000 0.220 58 D C 0.898 177.104 176.300 -0.157 0.000 1.039 58 D CA 0.994 54.995 54.000 0.002 0.000 0.866 58 D CB 0.592 41.460 40.800 0.114 0.000 0.913 58 D HN 0.427 nan 8.370 nan 0.000 0.523 59 G N 0.152 108.900 108.800 -0.087 0.000 2.213 59 G HA2 -0.285 3.679 3.960 0.005 0.000 0.236 59 G HA3 -0.285 3.679 3.960 0.005 0.000 0.236 59 G C 1.062 175.890 174.900 -0.121 0.000 0.991 59 G CA 0.083 45.096 45.100 -0.145 0.000 0.629 59 G HN 0.310 nan 8.290 nan 0.000 0.517 60 W N 0.668 122.003 121.300 0.058 0.000 2.374 60 W HA 0.472 5.134 4.660 0.004 0.000 0.288 60 W C 1.447 178.021 176.519 0.090 0.000 1.218 60 W CA 0.795 58.192 57.345 0.085 0.000 1.245 60 W CB -0.011 29.465 29.460 0.026 0.000 1.126 60 W HN 0.252 nan 8.180 nan 0.000 0.545 61 L N -1.265 120.114 121.223 0.260 0.000 2.341 61 L HA 0.578 4.922 4.340 0.005 0.000 0.254 61 L C -0.309 176.620 176.870 0.100 0.000 1.040 61 L CA -0.920 54.019 54.840 0.165 0.000 0.837 61 L CB 2.027 44.169 42.059 0.138 0.000 1.425 61 L HN -0.546 nan 8.230 nan 0.000 0.414 62 T N 1.808 116.404 114.554 0.071 0.000 2.840 62 T HA 0.614 4.967 4.350 0.005 0.000 0.287 62 T C -0.563 174.158 174.700 0.036 0.000 0.991 62 T CA -0.235 61.893 62.100 0.047 0.000 0.964 62 T CB 1.063 69.953 68.868 0.037 0.000 0.954 62 T HN 0.233 nan 8.240 nan 0.000 0.438 63 I N 3.200 123.789 120.570 0.031 0.000 2.377 63 I HA 0.649 4.822 4.170 0.005 0.000 0.293 63 I C 0.410 176.537 176.117 0.017 0.000 0.987 63 I CA -0.548 60.766 61.300 0.022 0.000 1.185 63 I CB 1.364 39.378 38.000 0.023 0.000 1.341 63 I HN 0.632 nan 8.210 nan 0.000 0.455 64 Q N 2.455 122.263 119.800 0.013 0.000 2.304 64 Q HA 0.451 4.794 4.340 0.005 0.000 0.270 64 Q C 0.772 176.776 176.000 0.008 0.000 1.035 64 Q CA 0.037 55.846 55.803 0.010 0.000 0.781 64 Q CB 0.414 29.158 28.738 0.010 0.000 1.261 64 Q HN 0.994 nan 8.270 nan 0.000 0.444 65 H N 0.919 119.994 119.070 0.008 0.000 2.297 65 H HA -0.221 4.339 4.556 0.005 0.000 0.277 65 H C 1.722 177.053 175.328 0.005 0.000 1.141 65 H CA 3.057 59.108 56.048 0.006 0.000 1.159 65 H CB -0.244 nan 29.762 nan 0.000 1.378 65 H HN 1.568 nan 8.280 nan 0.000 0.482 66 G N -0.291 108.512 108.800 0.004 0.000 4.250 66 G HA2 0.452 4.416 3.960 0.005 0.000 0.295 66 G HA3 0.452 4.416 3.960 0.005 0.000 0.295 66 G C -0.094 174.808 174.900 0.003 0.000 1.081 66 G CA 0.239 45.341 45.100 0.003 0.000 0.854 66 G HN 0.712 nan 8.290 nan 0.000 0.524 67 K N 0.423 120.825 120.400 0.003 0.000 2.400 67 K HA 0.548 4.871 4.320 0.005 0.000 0.246 67 K C -2.754 173.847 176.600 0.002 0.000 0.995 67 K CA -1.857 54.431 56.287 0.003 0.000 0.840 67 K CB 1.839 34.342 32.500 0.005 0.000 1.293 67 K HN -0.125 nan 8.250 nan 0.000 0.445 68 P HA 0.042 nan 4.420 nan 0.000 0.270 68 P C -0.788 176.511 177.300 -0.002 0.000 1.223 68 P CA -0.210 62.887 63.100 -0.004 0.000 0.785 68 P CB 0.365 32.063 31.700 -0.004 0.000 0.923 69 T N 2.004 116.553 114.554 -0.009 0.000 2.832 69 T HA 0.222 4.575 4.350 0.005 0.000 0.296 69 T C 0.099 174.801 174.700 0.003 0.000 0.968 69 T CA -0.391 61.707 62.100 -0.002 0.000 1.107 69 T CB 0.205 69.066 68.868 -0.012 0.000 0.916 69 T HN 0.218 nan 8.240 nan 0.000 0.517 70 K N 2.058 122.471 120.400 0.023 0.000 2.156 70 K HA 0.510 4.833 4.320 0.005 0.000 0.271 70 K C -0.663 175.977 176.600 0.066 0.000 0.995 70 K CA -0.736 55.573 56.287 0.037 0.000 0.890 70 K CB 1.479 34.002 32.500 0.038 0.000 1.073 70 K HN 0.281 nan 8.250 nan 0.000 0.454 71 V N 4.217 124.182 119.914 0.084 0.000 2.432 71 V HA 0.080 4.204 4.120 0.005 0.000 0.271 71 V C 0.105 176.294 176.094 0.158 0.000 1.046 71 V CA -0.718 61.671 62.300 0.148 0.000 0.945 71 V CB 0.538 32.468 31.823 0.179 0.000 0.992 71 V HN 0.712 nan 8.190 nan 0.000 0.471 72 N N 3.350 122.166 118.700 0.194 0.000 2.476 72 N HA 0.206 4.949 4.740 0.005 0.000 0.275 72 N C -0.159 175.450 175.510 0.164 0.000 1.190 72 N CA -0.476 52.659 53.050 0.142 0.000 0.977 72 N CB 0.667 39.215 38.487 0.101 0.000 1.200 72 N HN 0.612 nan 8.380 nan 0.000 0.515 73 N N 1.298 119.993 118.700 -0.008 0.000 2.414 73 N HA 0.054 4.797 4.740 0.005 0.000 0.256 73 N C 0.635 175.946 175.510 -0.331 0.000 1.029 73 N CA -0.295 52.580 53.050 -0.292 0.000 0.948 73 N CB 0.458 38.776 38.487 -0.281 0.000 1.102 73 N HN 0.338 nan 8.380 nan 0.000 0.496 74 F N 2.035 121.886 119.950 -0.164 0.000 2.307 74 F HA -0.022 4.507 4.527 0.004 0.000 0.301 74 F C 1.548 177.136 175.800 -0.354 0.000 1.076 74 F CA 0.128 57.854 58.000 -0.456 0.000 1.383 74 F CB -0.959 37.520 39.000 -0.870 0.000 1.055 74 F HN 0.483 nan 8.300 nan 0.000 0.526 75 W N 1.212 122.319 121.300 -0.323 0.000 2.595 75 W HA 0.004 4.666 4.660 0.003 0.000 0.257 75 W C 1.896 178.342 176.519 -0.122 0.000 1.267 75 W CA 0.718 57.964 57.345 -0.165 0.000 1.300 75 W CB -0.180 29.166 29.460 -0.190 0.000 1.120 75 W HN 0.120 nan 8.180 nan 0.000 0.618 76 E N -1.388 118.844 120.200 0.052 0.000 2.290 76 E HA -0.050 4.303 4.350 0.005 0.000 0.197 76 E C 1.951 178.552 176.600 0.002 0.000 0.948 76 E CA 1.482 57.900 56.400 0.030 0.000 0.895 76 E CB -0.033 29.669 29.700 0.003 0.000 0.865 76 E HN 0.201 nan 8.360 nan 0.000 0.486 77 T N -1.993 112.540 114.554 -0.035 0.000 2.985 77 T HA 0.206 4.559 4.350 0.005 0.000 0.254 77 T C 0.971 175.618 174.700 -0.089 0.000 1.021 77 T CA -0.380 61.692 62.100 -0.048 0.000 0.957 77 T CB 0.507 69.350 68.868 -0.040 0.000 1.047 77 T HN -0.192 nan 8.240 nan 0.000 0.511 78 S N 0.758 116.372 115.700 -0.144 0.000 2.646 78 S HA 0.738 5.211 4.470 0.005 0.000 0.276 78 S C 0.665 175.198 174.600 -0.111 0.000 1.222 78 S CA -0.575 57.501 58.200 -0.206 0.000 1.014 78 S CB 1.398 64.347 63.200 -0.419 0.000 0.991 78 S HN 0.651 nan 8.310 nan 0.000 0.533 79 G N -0.010 108.733 108.800 -0.096 0.000 2.971 79 G HA2 0.486 4.449 3.960 0.005 0.000 0.235 79 G HA3 0.486 4.449 3.960 0.005 0.000 0.235 79 G C 0.595 175.477 174.900 -0.029 0.000 1.351 79 G CA -0.861 44.217 45.100 -0.036 0.000 1.039 79 G HN 0.637 nan 8.290 nan 0.000 0.563 80 L N -0.145 121.081 121.223 0.005 0.000 2.351 80 L HA -0.145 4.198 4.340 0.005 0.000 0.220 80 L C 2.500 179.373 176.870 0.006 0.000 1.127 80 L CA 0.707 55.559 54.840 0.020 0.000 0.786 80 L CB -0.246 41.833 42.059 0.033 0.000 0.914 80 L HN 0.428 nan 8.230 nan 0.000 0.443 81 N N 0.735 119.428 118.700 -0.011 0.000 2.289 81 N HA -0.169 4.574 4.740 0.005 0.000 0.184 81 N C 1.489 176.994 175.510 -0.008 0.000 1.016 81 N CA 1.042 54.089 53.050 -0.005 0.000 0.872 81 N CB -0.064 38.420 38.487 -0.005 0.000 0.973 81 N HN 0.429 nan 8.380 nan 0.000 0.433 82 I N -1.861 118.679 120.570 -0.051 0.000 3.428 82 I HA 0.057 4.230 4.170 0.005 0.000 0.286 82 I C 1.546 177.651 176.117 -0.020 0.000 1.287 82 I CA 0.460 61.735 61.300 -0.043 0.000 1.396 82 I CB -0.806 37.068 38.000 -0.210 0.000 1.062 82 I HN 0.019 nan 8.210 nan 0.000 0.471 83 L N 0.744 121.962 121.223 -0.008 0.000 2.010 83 L HA -0.281 4.063 4.340 0.005 0.000 0.219 83 L C 2.669 179.541 176.870 0.002 0.000 1.077 83 L CA 2.071 56.919 54.840 0.013 0.000 0.773 83 L CB -0.661 41.417 42.059 0.033 0.000 0.892 83 L HN 0.348 nan 8.230 nan 0.000 0.436 84 E N -0.953 119.247 120.200 -0.000 0.000 2.110 84 E HA -0.181 4.172 4.350 0.005 0.000 0.193 84 E C 2.060 178.643 176.600 -0.028 0.000 0.988 84 E CA 1.697 58.089 56.400 -0.013 0.000 0.804 84 E CB -0.062 29.634 29.700 -0.008 0.000 0.745 84 E HN 0.477 nan 8.360 nan 0.000 0.458 85 T N 1.787 116.331 114.554 -0.016 0.000 2.788 85 T HA -0.126 4.227 4.350 0.005 0.000 0.268 85 T C 1.699 176.324 174.700 -0.125 0.000 1.044 85 T CA 0.538 62.610 62.100 -0.046 0.000 1.139 85 T CB -0.091 68.814 68.868 0.063 0.000 0.867 85 T HN 0.066 nan 8.240 nan 0.000 0.454 86 L N 1.165 122.333 121.223 -0.092 0.000 2.046 86 L HA -0.038 4.305 4.340 0.005 0.000 0.208 86 L C 2.771 179.569 176.870 -0.119 0.000 1.077 86 L CA 1.962 56.717 54.840 -0.142 0.000 0.747 86 L CB -1.471 40.569 42.059 -0.030 0.000 0.896 86 L HN 0.267 nan 8.230 nan 0.000 0.432 87 A N -0.087 122.702 122.820 -0.053 0.000 1.902 87 A HA -0.243 4.080 4.320 0.005 0.000 0.217 87 A C 2.441 180.019 177.584 -0.010 0.000 1.181 87 A CA 1.647 53.666 52.037 -0.030 0.000 0.623 87 A CB -0.600 18.374 19.000 -0.044 0.000 0.818 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 R N -0.228 120.255 120.500 -0.029 0.000 2.115 88 R HA 0.002 4.345 4.340 0.005 0.000 0.230 88 R C 1.643 177.906 176.300 -0.061 0.000 1.111 88 R CA 1.425 57.566 56.100 0.068 0.000 0.976 88 R CB -0.345 29.941 30.300 -0.023 0.000 0.870 88 R HN 0.505 nan 8.270 nan 0.000 0.445 89 L N -0.062 120.957 121.223 -0.340 0.000 2.209 89 L HA 0.041 4.384 4.340 0.005 0.000 0.207 89 L C 0.628 177.172 176.870 -0.543 0.000 1.094 89 L CA 0.626 55.028 54.840 -0.731 0.000 0.790 89 L CB 0.060 41.217 42.059 -1.504 0.000 0.932 89 L HN 0.071 nan 8.230 nan 0.000 0.447 90 D N -1.498 118.760 120.400 -0.238 0.000 2.456 90 D HA 0.101 4.744 4.640 0.005 0.000 0.287 90 D C 0.838 177.251 176.300 0.189 0.000 1.186 90 D CA -0.279 53.780 54.000 0.099 0.000 0.916 90 D CB 0.432 41.410 40.800 0.296 0.000 1.029 90 D HN 0.025 nan 8.370 nan 0.000 0.498 91 H N 0.730 119.800 119.070 -0.001 0.000 2.457 91 H HA -0.071 4.486 4.556 0.002 0.000 0.297 91 H C 1.350 176.701 175.328 0.038 0.000 1.092 91 H CA 1.076 57.128 56.048 0.007 0.000 1.309 91 H CB 0.545 30.306 29.762 -0.002 0.000 1.382 91 H HN 0.359 nan 8.280 nan 0.000 0.535 92 E N -0.415 119.900 120.200 0.191 0.000 2.208 92 E HA 0.011 4.365 4.350 0.005 0.000 0.193 92 E C 1.802 178.475 176.600 0.122 0.000 0.988 92 E CA 0.639 57.119 56.400 0.134 0.000 0.828 92 E CB 0.014 29.788 29.700 0.123 0.000 0.763 92 E HN 0.287 nan 8.360 nan 0.000 0.478 93 S N 0.213 116.002 115.700 0.149 0.000 2.556 93 S HA 0.053 4.526 4.470 0.005 0.000 0.216 93 S C 2.004 176.679 174.600 0.124 0.000 0.970 93 S CA -0.110 58.177 58.200 0.144 0.000 0.912 93 S CB 0.322 63.640 63.200 0.197 0.000 0.790 93 S HN -0.008 nan 8.310 nan 0.000 0.504 94 V N 3.174 123.148 119.914 0.100 0.000 2.278 94 V HA -0.182 3.941 4.120 0.005 0.000 0.251 94 V C -0.565 175.583 176.094 0.090 0.000 1.062 94 V CA 2.061 64.403 62.300 0.069 0.000 1.038 94 V CB -1.539 30.288 31.823 0.007 0.000 0.646 94 V HN 0.319 nan 8.190 nan 0.000 0.447 95 P HA -0.226 nan 4.420 nan 0.000 0.214 95 P C 1.975 179.357 177.300 0.135 0.000 1.163 95 P CA 2.748 65.927 63.100 0.131 0.000 0.889 95 P CB -0.191 31.560 31.700 0.086 0.000 0.790 96 Q N -0.409 119.456 119.800 0.108 0.000 2.061 96 Q HA -0.201 4.142 4.340 0.005 0.000 0.204 96 Q C 2.193 178.247 176.000 0.090 0.000 0.984 96 Q CA 2.084 57.943 55.803 0.094 0.000 0.846 96 Q CB -1.976 26.814 28.738 0.086 0.000 0.902 96 Q HN 0.191 nan 8.270 nan 0.000 0.421 97 L N 0.000 121.285 121.223 0.102 0.000 2.043 97 L HA -0.125 4.218 4.340 0.005 0.000 0.212 97 L C 2.472 179.380 176.870 0.062 0.000 1.075 97 L CA 2.007 56.908 54.840 0.101 0.000 0.752 97 L CB -0.289 41.839 42.059 0.115 0.000 0.891 97 L HN 0.567 nan 8.230 nan 0.000 0.432 98 I N -0.827 119.774 120.570 0.053 0.000 2.252 98 I HA -0.248 3.925 4.170 0.005 0.000 0.245 98 I C 1.959 178.058 176.117 -0.031 0.000 1.102 98 I CA 1.180 62.473 61.300 -0.012 0.000 1.385 98 I CB -0.509 37.501 38.000 0.016 0.000 1.064 98 I HN 0.278 nan 8.210 nan 0.000 0.414 99 D N 0.863 121.289 120.400 0.044 0.000 2.144 99 D HA -0.147 4.496 4.640 0.005 0.000 0.199 99 D C 1.892 178.190 176.300 -0.004 0.000 0.984 99 D CA 1.050 55.066 54.000 0.026 0.000 0.834 99 D CB -0.384 40.455 40.800 0.065 0.000 0.955 99 D HN 0.272 nan 8.370 nan 0.000 0.465 100 N N 0.555 119.265 118.700 0.017 0.000 2.120 100 N HA -0.118 4.625 4.740 0.005 0.000 0.188 100 N C 1.880 177.394 175.510 0.007 0.000 1.024 100 N CA 0.314 53.373 53.050 0.016 0.000 0.852 100 N CB -0.441 38.069 38.487 0.039 0.000 1.003 100 N HN 0.167 nan 8.380 nan 0.000 0.424 101 L N 1.318 122.546 121.223 0.008 0.000 2.046 101 L HA -0.015 4.328 4.340 0.005 0.000 0.208 101 L C 1.997 178.859 176.870 -0.013 0.000 1.077 101 L CA 1.308 56.156 54.840 0.013 0.000 0.747 101 L CB -0.622 41.454 42.059 0.029 0.000 0.896 101 L HN 0.111 nan 8.230 nan 0.000 0.432 102 L N -1.352 119.835 121.223 -0.060 0.000 2.083 102 L HA -0.182 4.161 4.340 0.005 0.000 0.209 102 L C 2.685 179.498 176.870 -0.095 0.000 1.083 102 L CA 1.440 56.221 54.840 -0.099 0.000 0.752 102 L CB -0.910 41.026 42.059 -0.204 0.000 0.899 102 L HN 0.374 nan 8.230 nan 0.000 0.433 103 S N -0.201 115.457 115.700 -0.070 0.000 2.368 103 S HA -0.138 4.335 4.470 0.005 0.000 0.225 103 S C 1.992 176.563 174.600 -0.047 0.000 1.030 103 S CA 1.190 59.356 58.200 -0.057 0.000 0.999 103 S CB -0.093 63.087 63.200 -0.034 0.000 0.844 103 S HN 0.174 nan 8.310 nan 0.000 0.459 104 V N 3.135 123.031 119.914 -0.030 0.000 2.295 104 V HA -0.130 3.993 4.120 0.005 0.000 0.246 104 V C 2.870 178.939 176.094 -0.043 0.000 1.049 104 V CA 2.040 64.332 62.300 -0.014 0.000 1.024 104 V CB -0.849 30.980 31.823 0.011 0.000 0.648 104 V HN 0.462 nan 8.190 nan 0.000 0.447 105 R N 0.311 120.756 120.500 -0.090 0.000 2.080 105 R HA -0.187 4.156 4.340 0.005 0.000 0.236 105 R C 2.263 178.449 176.300 -0.190 0.000 1.137 105 R CA 2.659 58.644 56.100 -0.191 0.000 0.943 105 R CB -1.079 29.030 30.300 -0.319 0.000 0.846 105 R HN 0.537 nan 8.270 nan 0.000 0.431 106 T N 2.026 116.489 114.554 -0.153 0.000 2.622 106 T HA -0.096 4.257 4.350 0.005 0.000 0.266 106 T C 1.693 176.323 174.700 -0.116 0.000 1.047 106 T CA 1.635 63.667 62.100 -0.112 0.000 1.159 106 T CB -0.318 68.487 68.868 -0.104 0.000 0.863 106 T HN 0.371 nan 8.240 nan 0.000 0.422 107 N N 1.036 119.682 118.700 -0.089 0.000 2.188 107 N HA 0.049 4.793 4.740 0.005 0.000 0.184 107 N C 1.946 177.408 175.510 -0.080 0.000 1.018 107 N CA 0.906 53.920 53.050 -0.060 0.000 0.858 107 N CB -0.303 38.181 38.487 -0.005 0.000 0.989 107 N HN 0.388 nan 8.380 nan 0.000 0.426 108 I N 1.164 121.685 120.570 -0.083 0.000 2.439 108 I HA -0.180 3.993 4.170 0.005 0.000 0.251 108 I C 2.267 178.095 176.117 -0.483 0.000 1.139 108 I CA 0.719 61.962 61.300 -0.095 0.000 1.438 108 I CB -0.268 37.791 38.000 0.098 0.000 1.085 108 I HN 0.135 nan 8.210 nan 0.000 0.427 109 S N 0.249 115.569 115.700 -0.632 0.000 2.423 109 S HA -0.179 4.294 4.470 0.005 0.000 0.231 109 S C 2.094 176.204 174.600 -0.817 0.000 1.014 109 S CA 1.450 58.865 58.200 -1.308 0.000 0.965 109 S CB -1.097 61.856 63.200 -0.412 0.000 0.785 109 S HN 0.588 nan 8.310 nan 0.000 0.495 110 T N 0.824 115.143 114.554 -0.392 0.000 2.833 110 T HA 0.044 4.397 4.350 0.005 0.000 0.269 110 T C 1.760 176.326 174.700 -0.224 0.000 1.054 110 T CA 1.183 63.162 62.100 -0.202 0.000 1.135 110 T CB -0.768 68.098 68.868 -0.003 0.000 0.869 110 T HN 0.486 nan 8.240 nan 0.000 0.466 111 I N 1.164 121.554 120.570 -0.301 0.000 2.162 111 I HA 0.026 4.199 4.170 0.005 0.000 0.238 111 I C 2.397 178.300 176.117 -0.357 0.000 1.076 111 I CA 1.490 62.634 61.300 -0.261 0.000 1.353 111 I CB -0.456 37.416 38.000 -0.213 0.000 1.063 111 I HN 0.303 nan 8.210 nan 0.000 0.408 112 F N 0.530 120.184 119.950 -0.492 0.000 2.407 112 F HA 0.083 4.613 4.527 0.005 0.000 0.299 112 F C 2.042 177.649 175.800 -0.323 0.000 1.097 112 F CA 0.688 58.385 58.000 -0.505 0.000 1.422 112 F CB -1.251 37.315 39.000 -0.724 0.000 1.067 112 F HN -0.063 nan 8.300 nan 0.000 0.539 113 I N 0.538 120.893 120.570 -0.358 0.000 2.286 113 I HA -0.169 4.004 4.170 0.005 0.000 0.245 113 I C 2.843 178.563 176.117 -0.662 0.000 1.104 113 I CA 1.171 62.192 61.300 -0.465 0.000 1.397 113 I CB -0.436 37.231 38.000 -0.554 0.000 1.072 113 I HN 0.154 nan 8.210 nan 0.000 0.417 114 R N 0.724 120.972 120.500 -0.420 0.000 2.073 114 R HA -0.158 4.185 4.340 0.005 0.000 0.234 114 R C 2.253 178.439 176.300 -0.190 0.000 1.134 114 R CA 2.143 58.083 56.100 -0.266 0.000 0.952 114 R CB -0.315 29.912 30.300 -0.121 0.000 0.850 114 R HN 0.204 nan 8.270 nan 0.000 0.433 115 T N 0.679 115.151 114.554 -0.137 0.000 2.720 115 T HA -0.128 4.225 4.350 0.005 0.000 0.268 115 T C 1.809 176.499 174.700 -0.017 0.000 1.037 115 T CA 1.385 63.446 62.100 -0.065 0.000 1.144 115 T CB -0.309 68.558 68.868 -0.002 0.000 0.864 115 T HN 0.481 nan 8.240 nan 0.000 0.444 116 A N 1.256 124.086 122.820 0.015 0.000 1.902 116 A HA -0.012 4.311 4.320 0.005 0.000 0.217 116 A C 1.932 179.665 177.584 0.249 0.000 1.181 116 A CA 1.196 53.316 52.037 0.139 0.000 0.623 116 A CB -0.839 18.252 19.000 0.151 0.000 0.818 116 A HN 0.420 nan 8.150 nan 0.000 0.443 117 F N -0.008 119.924 119.950 -0.030 0.000 2.216 117 F HA -0.059 4.471 4.527 0.006 0.000 0.300 117 F C 2.489 178.220 175.800 -0.115 0.000 1.085 117 F CA 1.117 59.104 58.000 -0.022 0.000 1.326 117 F CB -0.763 38.272 39.000 0.057 0.000 1.027 117 F HN 0.214 nan 8.300 nan 0.000 0.497 118 R N -0.641 119.783 120.500 -0.127 0.000 2.100 118 R HA -0.046 4.297 4.340 0.005 0.000 0.220 118 R C 2.123 178.334 176.300 -0.148 0.000 1.091 118 R CA 0.774 56.697 56.100 -0.295 0.000 0.986 118 R CB -0.058 29.994 30.300 -0.413 0.000 0.888 118 R HN 0.191 nan 8.270 nan 0.000 0.444 119 Q N -0.635 119.075 119.800 -0.151 0.000 2.226 119 Q HA 0.068 4.411 4.340 0.005 0.000 0.199 119 Q C 0.300 175.915 176.000 -0.641 0.000 0.945 119 Q CA 1.101 56.693 55.803 -0.352 0.000 0.861 119 Q CB 0.620 29.183 28.738 -0.292 0.000 0.953 119 Q HN 0.443 nan 8.270 nan 0.000 0.490 120 H N 0.191 119.295 119.070 0.056 0.000 2.511 120 H HA 0.194 4.753 4.556 0.005 0.000 0.228 120 H C -1.760 173.606 175.328 0.064 0.000 1.424 120 H CA -1.450 54.629 56.048 0.052 0.000 1.321 120 H CB 1.212 31.005 29.762 0.051 0.000 1.720 120 H HN 0.074 nan 8.280 nan 0.000 0.512 121 P HA -0.181 nan 4.420 nan 0.000 0.218 121 P C 1.142 178.456 177.300 0.024 0.000 1.148 121 P CA 1.248 64.381 63.100 0.055 0.000 0.822 121 P CB 0.471 32.174 31.700 0.005 0.000 0.784 122 D N 0.265 120.690 120.400 0.043 0.000 2.097 122 D HA -0.197 4.446 4.640 0.005 0.000 0.195 122 D C 1.876 178.189 176.300 0.023 0.000 0.989 122 D CA 1.248 55.260 54.000 0.020 0.000 0.827 122 D CB -0.908 39.910 40.800 0.029 0.000 0.966 122 D HN 0.008 nan 8.370 nan 0.000 0.456 123 K N 1.057 121.494 120.400 0.062 0.000 2.057 123 K HA 0.051 4.374 4.320 0.005 0.000 0.207 123 K C 2.182 178.806 176.600 0.040 0.000 1.049 123 K CA 1.374 57.685 56.287 0.040 0.000 0.931 123 K CB -0.749 31.781 32.500 0.049 0.000 0.714 123 K HN 0.214 nan 8.250 nan 0.000 0.440 124 A N 1.344 124.217 122.820 0.089 0.000 1.908 124 A HA -0.193 4.130 4.320 0.005 0.000 0.218 124 A C 2.108 179.703 177.584 0.017 0.000 1.181 124 A CA 1.414 53.521 52.037 0.116 0.000 0.627 124 A CB -0.394 18.782 19.000 0.293 0.000 0.818 124 A HN 0.339 nan 8.150 nan 0.000 0.445 125 Q N -0.582 119.193 119.800 -0.041 0.000 2.084 125 Q HA -0.218 4.125 4.340 0.005 0.000 0.202 125 Q C 2.026 177.983 176.000 -0.071 0.000 0.978 125 Q CA 1.790 57.541 55.803 -0.088 0.000 0.844 125 Q CB -0.434 28.245 28.738 -0.098 0.000 0.898 125 Q HN 0.917 nan 8.270 nan 0.000 0.426 126 E N 0.244 120.413 120.200 -0.051 0.000 2.058 126 E HA -0.155 4.198 4.350 0.005 0.000 0.194 126 E C 2.073 178.630 176.600 -0.072 0.000 0.997 126 E CA 1.361 57.728 56.400 -0.055 0.000 0.801 126 E CB 0.155 29.829 29.700 -0.043 0.000 0.746 126 E HN 0.092 nan 8.360 nan 0.000 0.450 127 V N 1.230 121.103 119.914 -0.069 0.000 2.255 127 V HA -0.283 3.840 4.120 0.005 0.000 0.247 127 V C 2.510 178.514 176.094 -0.150 0.000 1.051 127 V CA 1.797 64.037 62.300 -0.101 0.000 1.018 127 V CB -0.495 31.280 31.823 -0.080 0.000 0.641 127 V HN 0.346 nan 8.190 nan 0.000 0.445 128 L N 0.175 121.318 121.223 -0.135 0.000 2.131 128 L HA -0.129 4.214 4.340 0.005 0.000 0.210 128 L C 2.597 179.382 176.870 -0.141 0.000 1.092 128 L CA 1.379 56.118 54.840 -0.168 0.000 0.759 128 L CB -0.728 41.260 42.059 -0.119 0.000 0.903 128 L HN 0.355 nan 8.230 nan 0.000 0.435 129 A N -0.063 122.692 122.820 -0.109 0.000 2.121 129 A HA -0.175 4.149 4.320 0.005 0.000 0.218 129 A C 2.357 179.886 177.584 -0.092 0.000 1.154 129 A CA 1.749 53.737 52.037 -0.083 0.000 0.679 129 A CB -0.881 18.078 19.000 -0.068 0.000 0.795 129 A HN 0.531 nan 8.150 nan 0.000 0.458 130 T N -2.706 111.771 114.554 -0.128 0.000 3.051 130 T HA 0.133 4.486 4.350 0.005 0.000 0.269 130 T C 1.641 176.242 174.700 -0.165 0.000 1.127 130 T CA 1.201 63.218 62.100 -0.138 0.000 1.107 130 T CB -0.363 68.410 68.868 -0.157 0.000 0.898 130 T HN 0.513 nan 8.240 nan 0.000 0.517 131 A N 2.273 124.989 122.820 -0.173 0.000 2.066 131 A HA -0.013 4.311 4.320 0.005 0.000 0.218 131 A C 2.271 179.819 177.584 -0.059 0.000 1.157 131 A CA 0.934 52.883 52.037 -0.146 0.000 0.670 131 A CB -0.545 18.440 19.000 -0.024 0.000 0.804 131 A HN 0.525 nan 8.150 nan 0.000 0.453 132 N N 0.318 118.997 118.700 -0.035 0.000 2.381 132 N HA -0.100 4.644 4.740 0.005 0.000 0.182 132 N C 1.182 176.681 175.510 -0.019 0.000 1.025 132 N CA 1.148 54.196 53.050 -0.003 0.000 0.888 132 N CB -0.088 38.401 38.487 0.003 0.000 0.965 132 N HN 0.510 nan 8.380 nan 0.000 0.438 133 E N 0.612 120.781 120.200 -0.053 0.000 2.166 133 E HA 0.045 4.399 4.350 0.005 0.000 0.192 133 E C 0.593 177.153 176.600 -0.066 0.000 0.967 133 E CA -0.198 56.172 56.400 -0.049 0.000 0.840 133 E CB -0.582 29.084 29.700 -0.057 0.000 0.795 133 E HN -0.048 nan 8.360 nan 0.000 0.470 134 V N 2.293 122.126 119.914 -0.135 0.000 2.901 134 V HA -0.149 3.975 4.120 0.005 0.000 0.290 134 V C 0.260 176.297 176.094 -0.096 0.000 1.326 134 V CA 0.388 62.563 62.300 -0.208 0.000 1.395 134 V CB 0.007 31.536 31.823 -0.489 0.000 0.849 134 V HN 0.286 nan 8.190 nan 0.000 0.504 135 A N 4.820 127.573 122.820 -0.112 0.000 2.371 135 A HA 0.312 4.635 4.320 0.005 0.000 0.257 135 A C 0.466 178.064 177.584 0.023 0.000 1.089 135 A CA -0.111 51.906 52.037 -0.034 0.000 0.794 135 A CB 0.248 19.215 19.000 -0.054 0.000 1.029 135 A HN 0.977 nan 8.150 nan 0.000 0.488 136 D N 1.101 121.591 120.400 0.150 0.000 2.688 136 D HA 0.348 4.991 4.640 0.005 0.000 0.228 136 D C -0.259 176.169 176.300 0.214 0.000 1.116 136 D CA 0.459 54.585 54.000 0.210 0.000 1.023 136 D CB -0.692 40.197 40.800 0.148 0.000 1.100 136 D HN 0.694 nan 8.370 nan 0.000 0.487 137 H N -2.196 117.008 119.070 0.223 0.000 3.042 137 H HA 0.600 5.159 4.556 0.005 0.000 0.346 137 H C 0.777 176.228 175.328 0.206 0.000 1.294 137 H CA -0.504 55.631 56.048 0.145 0.000 1.141 137 H CB 0.668 30.491 29.762 0.101 0.000 1.872 137 H HN -0.147 nan 8.280 nan 0.000 0.541 138 A N 1.138 124.170 122.820 0.353 0.000 1.894 138 A HA -0.330 3.994 4.320 0.005 0.000 0.220 138 A C 1.590 179.383 177.584 0.347 0.000 1.237 138 A CA 2.469 54.705 52.037 0.332 0.000 0.660 138 A CB -1.033 18.106 19.000 0.233 0.000 0.835 138 A HN 0.855 nan 8.150 nan 0.000 0.461 139 D N -0.412 120.218 120.400 0.383 0.000 2.144 139 D HA -0.013 4.630 4.640 0.005 0.000 0.199 139 D C 2.220 178.633 176.300 0.187 0.000 0.984 139 D CA 1.537 55.707 54.000 0.283 0.000 0.834 139 D CB -0.525 40.436 40.800 0.270 0.000 0.955 139 D HN 0.483 nan 8.370 nan 0.000 0.465 140 A N 0.088 122.933 122.820 0.041 0.000 1.898 140 A HA -0.125 4.198 4.320 0.005 0.000 0.216 140 A C 2.055 179.548 177.584 -0.151 0.000 1.181 140 A CA 0.825 52.765 52.037 -0.162 0.000 0.620 140 A CB -0.860 17.808 19.000 -0.553 0.000 0.819 140 A HN 0.115 nan 8.150 nan 0.000 0.442 141 F N 0.201 120.017 119.950 -0.224 0.000 2.146 141 F HA -0.038 4.492 4.527 0.006 0.000 0.298 141 F C 2.766 178.345 175.800 -0.369 0.000 1.096 141 F CA 0.959 58.726 58.000 -0.388 0.000 1.275 141 F CB -0.417 38.188 39.000 -0.659 0.000 1.008 141 F HN 0.258 nan 8.300 nan 0.000 0.480 142 A N -0.376 122.515 122.820 0.117 0.000 1.908 142 A HA -0.275 4.048 4.320 0.005 0.000 0.218 142 A C 2.062 179.800 177.584 0.257 0.000 1.181 142 A CA 2.100 54.335 52.037 0.329 0.000 0.627 142 A CB -0.812 18.406 19.000 0.363 0.000 0.818 142 A HN 0.362 nan 8.150 nan 0.000 0.445 143 E N -0.263 120.032 120.200 0.158 0.000 2.028 143 E HA -0.156 4.197 4.350 0.005 0.000 0.191 143 E C 1.839 178.520 176.600 0.135 0.000 0.988 143 E CA 1.324 57.824 56.400 0.166 0.000 0.799 143 E CB -0.468 29.286 29.700 0.090 0.000 0.755 143 E HN 0.426 nan 8.360 nan 0.000 0.447 144 L N 1.009 122.210 121.223 -0.036 0.000 1.990 144 L HA -0.218 4.126 4.340 0.005 0.000 0.213 144 L C 2.022 178.843 176.870 -0.082 0.000 1.072 144 L CA 2.756 57.498 54.840 -0.163 0.000 0.755 144 L CB -0.912 40.896 42.059 -0.419 0.000 0.889 144 L HN 0.279 nan 8.230 nan 0.000 0.432 145 D N -2.133 118.309 120.400 0.071 0.000 2.104 145 D HA -0.332 4.312 4.640 0.005 0.000 0.194 145 D C 2.142 178.784 176.300 0.569 0.000 0.994 145 D CA 1.757 55.996 54.000 0.398 0.000 0.830 145 D CB -0.378 40.839 40.800 0.695 0.000 0.959 145 D HN 0.536 nan 8.370 nan 0.000 0.452 146 Y N 1.209 121.806 120.300 0.494 0.000 2.181 146 Y HA -0.159 4.394 4.550 0.005 0.000 0.288 146 Y C 1.795 177.859 175.900 0.272 0.000 1.146 146 Y CA 2.087 60.481 58.100 0.491 0.000 1.164 146 Y CB -0.692 38.022 38.460 0.423 0.000 0.982 146 Y HN 0.062 nan 8.280 nan 0.000 0.515 147 N N -0.034 118.673 118.700 0.011 0.000 2.223 147 N HA -0.178 4.566 4.740 0.005 0.000 0.185 147 N C 1.826 177.227 175.510 -0.181 0.000 1.016 147 N CA 1.397 54.363 53.050 -0.140 0.000 0.863 147 N CB -0.145 38.321 38.487 -0.034 0.000 0.983 147 N HN 0.370 nan 8.380 nan 0.000 0.429 148 I N -0.037 120.424 120.570 -0.182 0.000 2.233 148 I HA -0.219 3.954 4.170 0.005 0.000 0.243 148 I C 1.451 177.436 176.117 -0.220 0.000 1.093 148 I CA 1.085 62.215 61.300 -0.282 0.000 1.380 148 I CB -0.196 37.480 38.000 -0.541 0.000 1.067 148 I HN 0.069 nan 8.210 nan 0.000 0.413 149 F N 0.946 120.875 119.950 -0.035 0.000 2.134 149 F HA -0.191 4.340 4.527 0.006 0.000 0.299 149 F C 2.765 178.476 175.800 -0.147 0.000 1.097 149 F CA 1.569 59.598 58.000 0.048 0.000 1.264 149 F CB -0.526 38.519 39.000 0.076 0.000 1.001 149 F HN -0.059 nan 8.300 nan 0.000 0.479 150 R N 0.348 120.732 120.500 -0.194 0.000 2.066 150 R HA -0.093 4.250 4.340 0.005 0.000 0.232 150 R C 2.513 178.752 176.300 -0.101 0.000 1.131 150 R CA 1.554 57.485 56.100 -0.282 0.000 0.955 150 R CB -1.041 28.965 30.300 -0.489 0.000 0.851 150 R HN 0.340 nan 8.270 nan 0.000 0.432 151 G N 1.255 110.002 108.800 -0.089 0.000 2.440 151 G HA2 -0.247 3.717 3.960 0.005 0.000 0.218 151 G HA3 -0.247 3.717 3.960 0.005 0.000 0.218 151 G C 1.480 176.376 174.900 -0.007 0.000 1.154 151 G CA 0.855 45.941 45.100 -0.024 0.000 0.767 151 G HN 0.265 nan 8.290 nan 0.000 0.552 152 L N 0.500 121.701 121.223 -0.037 0.000 2.141 152 L HA -0.003 4.340 4.340 0.005 0.000 0.209 152 L C 3.387 180.218 176.870 -0.064 0.000 1.094 152 L CA 0.785 55.645 54.840 0.034 0.000 0.763 152 L CB -0.363 41.763 42.059 0.112 0.000 0.908 152 L HN 0.322 nan 8.230 nan 0.000 0.437 153 A N -0.015 122.511 122.820 -0.490 0.000 1.877 153 A HA -0.203 4.120 4.320 0.005 0.000 0.216 153 A C 2.004 179.323 177.584 -0.442 0.000 1.186 153 A CA 1.475 52.873 52.037 -1.065 0.000 0.620 153 A CB -0.741 17.415 19.000 -1.406 0.000 0.822 153 A HN 0.287 nan 8.150 nan 0.000 0.443 154 F N 0.105 119.923 119.950 -0.221 0.000 2.234 154 F HA 0.006 4.536 4.527 0.005 0.000 0.299 154 F C 2.671 178.429 175.800 -0.070 0.000 1.087 154 F CA 0.831 58.760 58.000 -0.118 0.000 1.340 154 F CB -0.318 38.611 39.000 -0.117 0.000 1.031 154 F HN 0.244 nan 8.300 nan 0.000 0.500 155 A N -0.405 122.483 122.820 0.113 0.000 2.172 155 A HA -0.144 4.179 4.320 0.005 0.000 0.216 155 A C 2.248 179.944 177.584 0.187 0.000 1.154 155 A CA 1.476 53.581 52.037 0.113 0.000 0.701 155 A CB -1.047 18.024 19.000 0.119 0.000 0.789 155 A HN 0.391 nan 8.150 nan 0.000 0.465 156 S N -1.756 114.031 115.700 0.145 0.000 2.474 156 S HA 0.263 4.736 4.470 0.005 0.000 0.235 156 S C 1.621 176.372 174.600 0.252 0.000 0.997 156 S CA 1.280 59.590 58.200 0.182 0.000 0.949 156 S CB -0.469 62.825 63.200 0.157 0.000 0.766 156 S HN 1.869 nan 8.310 nan 0.000 0.517 157 G N 1.179 110.105 108.800 0.209 0.000 2.175 157 G HA2 -0.243 3.720 3.960 0.005 0.000 0.244 157 G HA3 -0.243 3.720 3.960 0.005 0.000 0.244 157 G C -0.074 174.903 174.900 0.129 0.000 0.982 157 G CA 0.086 45.300 45.100 0.189 0.000 0.641 157 G HN 0.669 nan 8.290 nan 0.000 0.527 158 N N 0.921 119.693 118.700 0.120 0.000 2.626 158 N HA 0.428 5.171 4.740 0.005 0.000 0.242 158 N C -0.853 174.625 175.510 -0.053 0.000 1.005 158 N CA -1.820 51.264 53.050 0.056 0.000 0.905 158 N CB 1.927 40.490 38.487 0.127 0.000 1.128 158 N HN 0.094 nan 8.380 nan 0.000 0.512 159 P HA -0.065 nan 4.420 nan 0.000 0.225 159 P C 1.497 178.592 177.300 -0.342 0.000 1.148 159 P CA 0.683 63.669 63.100 -0.191 0.000 0.779 159 P CB 0.595 32.373 31.700 0.129 0.000 0.780 160 I N -1.677 118.732 120.570 -0.268 0.000 2.286 160 I HA -0.262 3.911 4.170 0.005 0.000 0.248 160 I C 2.337 178.229 176.117 -0.376 0.000 1.115 160 I CA 1.469 62.592 61.300 -0.296 0.000 1.392 160 I CB -0.841 36.981 38.000 -0.296 0.000 1.065 160 I HN -0.114 nan 8.210 nan 0.000 0.418 161 Y N 1.038 121.163 120.300 -0.293 0.000 2.274 161 Y HA -0.143 4.410 4.550 0.005 0.000 0.290 161 Y C 2.591 178.146 175.900 -0.575 0.000 1.145 161 Y CA 1.256 59.145 58.100 -0.351 0.000 1.203 161 Y CB -1.194 37.038 38.460 -0.381 0.000 0.984 161 Y HN 0.120 nan 8.280 nan 0.000 0.533 162 G N -0.375 107.962 108.800 -0.771 0.000 2.402 162 G HA2 -0.180 3.783 3.960 0.005 0.000 0.216 162 G HA3 -0.180 3.783 3.960 0.005 0.000 0.216 162 G C 1.677 176.319 174.900 -0.431 0.000 1.162 162 G CA 0.742 45.141 45.100 -1.169 0.000 0.777 162 G HN 0.362 nan 8.290 nan 0.000 0.539 163 L N 0.051 121.109 121.223 -0.276 0.000 2.131 163 L HA -0.011 4.332 4.340 0.005 0.000 0.210 163 L C 2.792 179.641 176.870 -0.035 0.000 1.092 163 L CA 0.567 55.373 54.840 -0.058 0.000 0.759 163 L CB -0.330 41.699 42.059 -0.050 0.000 0.903 163 L HN 0.210 nan 8.230 nan 0.000 0.435 164 I N -0.767 119.759 120.570 -0.074 0.000 2.202 164 I HA -0.283 3.890 4.170 0.005 0.000 0.242 164 I C 2.400 178.529 176.117 0.020 0.000 1.091 164 I CA 0.891 62.184 61.300 -0.012 0.000 1.368 164 I CB -0.138 37.873 38.000 0.018 0.000 1.058 164 I HN 0.217 nan 8.210 nan 0.000 0.410 165 L N 0.717 121.932 121.223 -0.013 0.000 2.083 165 L HA -0.199 4.144 4.340 0.005 0.000 0.209 165 L C 2.225 179.237 176.870 0.237 0.000 1.083 165 L CA 1.776 56.653 54.840 0.062 0.000 0.752 165 L CB -1.462 40.549 42.059 -0.080 0.000 0.899 165 L HN 0.348 nan 8.230 nan 0.000 0.433 166 N N 0.294 119.109 118.700 0.192 0.000 2.104 166 N HA -0.137 4.606 4.740 0.005 0.000 0.190 166 N C 1.835 177.426 175.510 0.136 0.000 1.024 166 N CA 1.486 54.675 53.050 0.233 0.000 0.853 166 N CB -0.539 38.057 38.487 0.182 0.000 1.008 166 N HN 0.349 nan 8.380 nan 0.000 0.424 167 G N 0.285 109.139 108.800 0.090 0.000 2.443 167 G HA2 -0.155 3.808 3.960 0.005 0.000 0.219 167 G HA3 -0.155 3.808 3.960 0.005 0.000 0.219 167 G C 1.499 176.434 174.900 0.058 0.000 1.131 167 G CA 0.311 45.446 45.100 0.058 0.000 0.775 167 G HN 0.244 nan 8.290 nan 0.000 0.547 168 M N -0.136 119.513 119.600 0.082 0.000 2.419 168 M HA 0.128 4.611 4.480 0.005 0.000 0.264 168 M C 2.337 178.689 176.300 0.087 0.000 1.082 168 M CA 0.655 56.005 55.300 0.084 0.000 1.119 168 M CB -0.038 32.598 32.600 0.060 0.000 1.398 168 M HN 0.152 nan 8.290 nan 0.000 0.453 169 K N 0.884 121.294 120.400 0.017 0.000 2.052 169 K HA -0.221 4.103 4.320 0.005 0.000 0.215 169 K C 1.896 178.409 176.600 -0.146 0.000 1.053 169 K CA 2.006 58.125 56.287 -0.280 0.000 0.934 169 K CB -0.540 31.652 32.500 -0.513 0.000 0.717 169 K HN 0.416 nan 8.250 nan 0.000 0.450 170 G N 1.482 110.242 108.800 -0.067 0.000 2.586 170 G HA2 -0.307 3.656 3.960 0.005 0.000 0.218 170 G HA3 -0.307 3.656 3.960 0.005 0.000 0.218 170 G C 1.388 176.281 174.900 -0.011 0.000 1.216 170 G CA 1.160 46.239 45.100 -0.034 0.000 0.786 170 G HN 0.342 nan 8.290 nan 0.000 0.583 171 L N -0.954 120.276 121.223 0.011 0.000 2.109 171 L HA 0.119 4.462 4.340 0.005 0.000 0.207 171 L C 2.499 179.371 176.870 0.004 0.000 1.086 171 L CA 1.443 56.282 54.840 -0.001 0.000 0.760 171 L CB -0.826 41.238 42.059 0.008 0.000 0.910 171 L HN 0.347 nan 8.230 nan 0.000 0.437 172 Y N 0.501 120.764 120.300 -0.062 0.000 2.128 172 Y HA -0.305 4.248 4.550 0.005 0.000 0.284 172 Y C 2.690 178.587 175.900 -0.005 0.000 1.154 172 Y CA 2.592 60.667 58.100 -0.041 0.000 1.149 172 Y CB -0.698 37.786 38.460 0.040 0.000 0.976 172 Y HN 0.431 nan 8.280 nan 0.000 0.505 173 T N -1.778 112.788 114.554 0.020 0.000 2.951 173 T HA -0.148 4.205 4.350 0.005 0.000 0.268 173 T C 1.989 176.702 174.700 0.021 0.000 1.073 173 T CA 1.243 63.352 62.100 0.014 0.000 1.134 173 T CB -0.426 68.449 68.868 0.012 0.000 0.884 173 T HN 0.366 nan 8.240 nan 0.000 0.479 174 R N 0.834 121.330 120.500 -0.006 0.000 2.075 174 R HA 0.104 4.447 4.340 0.005 0.000 0.232 174 R C 2.350 178.647 176.300 -0.005 0.000 1.126 174 R CA 1.164 57.283 56.100 0.032 0.000 0.963 174 R CB -0.488 29.799 30.300 -0.022 0.000 0.858 174 R HN 0.456 nan 8.270 nan 0.000 0.435 175 I N 0.107 120.564 120.570 -0.187 0.000 2.179 175 I HA -0.166 4.007 4.170 0.005 0.000 0.242 175 I C 2.455 178.439 176.117 -0.221 0.000 1.088 175 I CA 1.492 62.560 61.300 -0.387 0.000 1.357 175 I CB -0.590 37.009 38.000 -0.669 0.000 1.051 175 I HN 0.411 nan 8.210 nan 0.000 0.409 176 G N 0.573 109.275 108.800 -0.163 0.000 2.440 176 G HA2 -0.239 3.724 3.960 0.005 0.000 0.218 176 G HA3 -0.239 3.724 3.960 0.005 0.000 0.218 176 G C 1.807 176.928 174.900 0.369 0.000 1.154 176 G CA 0.480 45.659 45.100 0.131 0.000 0.767 176 G HN 0.288 nan 8.290 nan 0.000 0.552 177 R N -0.755 119.929 120.500 0.308 0.000 2.120 177 R HA -0.070 4.273 4.340 0.005 0.000 0.234 177 R C 2.289 178.724 176.300 0.224 0.000 1.123 177 R CA 1.405 57.676 56.100 0.286 0.000 0.975 177 R CB -0.248 30.183 30.300 0.218 0.000 0.866 177 R HN 0.475 nan 8.270 nan 0.000 0.446 178 H N -1.826 117.350 119.070 0.177 0.000 2.399 178 H HA -0.062 4.497 4.556 0.005 0.000 0.300 178 H C 1.473 176.964 175.328 0.273 0.000 1.048 178 H CA 1.084 57.266 56.048 0.224 0.000 1.370 178 H CB -0.424 29.520 29.762 0.303 0.000 1.428 178 H HN 0.158 nan 8.280 nan 0.000 0.534 179 Y N 0.640 121.085 120.300 0.241 0.000 2.145 179 Y HA -0.195 4.357 4.550 0.004 0.000 0.286 179 Y C 1.052 176.900 175.900 -0.088 0.000 1.145 179 Y CA 1.263 59.396 58.100 0.055 0.000 1.148 179 Y CB -0.606 37.634 38.460 -0.367 0.000 0.981 179 Y HN 0.064 nan 8.280 nan 0.000 0.507 180 F N 0.079 120.046 119.950 0.028 0.000 2.754 180 F HA 0.210 4.741 4.527 0.007 0.000 0.303 180 F C 2.030 177.772 175.800 -0.096 0.000 1.196 180 F CA 0.446 58.376 58.000 -0.117 0.000 1.416 180 F CB -0.849 38.217 39.000 0.111 0.000 1.092 180 F HN 0.179 nan 8.300 nan 0.000 0.541 181 A N -0.739 122.116 122.820 0.058 0.000 2.072 181 A HA -0.064 4.259 4.320 0.005 0.000 0.216 181 A C 1.281 178.844 177.584 -0.035 0.000 1.156 181 A CA 0.267 52.323 52.037 0.032 0.000 0.701 181 A CB -0.369 18.643 19.000 0.020 0.000 0.816 181 A HN 0.236 nan 8.150 nan 0.000 0.458 182 N N 0.331 118.964 118.700 -0.111 0.000 2.430 182 N HA 0.211 4.954 4.740 0.005 0.000 0.265 182 N C -2.180 173.237 175.510 -0.155 0.000 1.100 182 N CA -2.058 50.907 53.050 -0.142 0.000 0.961 182 N CB 1.376 39.740 38.487 -0.205 0.000 1.075 182 N HN -0.102 nan 8.380 nan 0.000 0.478 183 P HA -0.125 nan 4.420 nan 0.000 0.216 183 P C 0.883 178.115 177.300 -0.114 0.000 1.150 183 P CA 1.062 64.096 63.100 -0.110 0.000 0.837 183 P CB 0.346 32.007 31.700 -0.064 0.000 0.786 184 E N -0.321 119.823 120.200 -0.094 0.000 2.150 184 E HA -0.166 4.187 4.350 0.005 0.000 0.193 184 E C 1.880 178.444 176.600 -0.061 0.000 0.985 184 E CA 0.986 57.351 56.400 -0.059 0.000 0.814 184 E CB -0.399 29.278 29.700 -0.038 0.000 0.752 184 E HN 0.074 nan 8.360 nan 0.000 0.466 185 A N 1.414 124.126 122.820 -0.180 0.000 1.898 185 A HA -0.165 4.158 4.320 0.005 0.000 0.216 185 A C 2.139 179.771 177.584 0.080 0.000 1.181 185 A CA 1.267 53.147 52.037 -0.262 0.000 0.620 185 A CB -0.377 17.913 19.000 -1.184 0.000 0.819 185 A HN 0.169 nan 8.150 nan 0.000 0.442 186 R N -0.632 119.810 120.500 -0.097 0.000 2.073 186 R HA -0.101 4.242 4.340 0.005 0.000 0.234 186 R C 2.655 178.873 176.300 -0.137 0.000 1.134 186 R CA 1.505 57.315 56.100 -0.482 0.000 0.952 186 R CB -0.564 29.060 30.300 -1.126 0.000 0.850 186 R HN 0.566 nan 8.270 nan 0.000 0.433 187 S N 1.206 116.870 115.700 -0.060 0.000 2.356 187 S HA -0.138 4.335 4.470 0.005 0.000 0.223 187 S C 1.973 176.640 174.600 0.112 0.000 1.032 187 S CA 1.066 59.289 58.200 0.038 0.000 1.005 187 S CB -0.172 63.038 63.200 0.016 0.000 0.867 187 S HN 0.240 nan 8.310 nan 0.000 0.449 188 L N 1.639 122.954 121.223 0.154 0.000 2.083 188 L HA 0.094 4.437 4.340 0.005 0.000 0.209 188 L C 2.483 179.534 176.870 0.301 0.000 1.083 188 L CA 1.967 56.950 54.840 0.238 0.000 0.752 188 L CB -1.016 41.208 42.059 0.274 0.000 0.899 188 L HN 0.371 nan 8.230 nan 0.000 0.433 189 A N -0.611 122.408 122.820 0.332 0.000 1.873 189 A HA -0.134 4.189 4.320 0.005 0.000 0.215 189 A C 2.236 179.562 177.584 -0.431 0.000 1.186 189 A CA 1.761 53.828 52.037 0.050 0.000 0.616 189 A CB -0.843 18.441 19.000 0.474 0.000 0.823 189 A HN 0.464 nan 8.150 nan 0.000 0.442 190 L N -0.604 120.627 121.223 0.014 0.000 2.079 190 L HA -0.172 4.171 4.340 0.005 0.000 0.210 190 L C 2.812 179.703 176.870 0.035 0.000 1.081 190 L CA 1.182 56.075 54.840 0.089 0.000 0.752 190 L CB -0.890 41.307 42.059 0.231 0.000 0.896 190 L HN 0.521 nan 8.230 nan 0.000 0.433 191 G N -0.344 108.488 108.800 0.053 0.000 2.418 191 G HA2 -0.333 3.631 3.960 0.005 0.000 0.217 191 G HA3 -0.333 3.631 3.960 0.005 0.000 0.217 191 G C 1.447 176.415 174.900 0.114 0.000 1.158 191 G CA 0.573 45.726 45.100 0.089 0.000 0.771 191 G HN 0.289 nan 8.290 nan 0.000 0.545 192 F N 0.983 120.836 119.950 -0.163 0.000 2.102 192 F HA -0.021 4.510 4.527 0.007 0.000 0.298 192 F C 2.471 178.188 175.800 -0.139 0.000 1.105 192 F CA 0.736 58.590 58.000 -0.244 0.000 1.239 192 F CB -0.438 38.150 39.000 -0.686 0.000 0.991 192 F HN 0.197 nan 8.300 nan 0.000 0.474 193 Y N -0.465 119.723 120.300 -0.187 0.000 2.181 193 Y HA -0.225 4.329 4.550 0.005 0.000 0.288 193 Y C 2.922 178.730 175.900 -0.154 0.000 1.146 193 Y CA 1.542 59.472 58.100 -0.283 0.000 1.164 193 Y CB -1.787 36.594 38.460 -0.133 0.000 0.982 193 Y HN 0.297 nan 8.280 nan 0.000 0.515 194 H N 0.862 119.942 119.070 0.016 0.000 2.357 194 H HA -0.139 4.420 4.556 0.005 0.000 0.301 194 H C 2.195 177.505 175.328 -0.029 0.000 1.082 194 H CA 1.839 57.888 56.048 0.002 0.000 1.342 194 H CB 0.148 29.925 29.762 0.025 0.000 1.389 194 H HN 0.359 nan 8.280 nan 0.000 0.511 195 K N 0.491 120.940 120.400 0.081 0.000 2.097 195 K HA -0.054 4.269 4.320 0.005 0.000 0.205 195 K C 2.542 179.115 176.600 -0.045 0.000 1.050 195 K CA 0.688 57.001 56.287 0.044 0.000 0.938 195 K CB -0.001 32.565 32.500 0.110 0.000 0.718 195 K HN 0.228 nan 8.250 nan 0.000 0.442 196 L N 0.525 121.674 121.223 -0.124 0.000 2.042 196 L HA -0.196 4.147 4.340 0.005 0.000 0.210 196 L C 2.662 179.470 176.870 -0.103 0.000 1.076 196 L CA 1.517 56.330 54.840 -0.045 0.000 0.749 196 L CB -0.571 41.377 42.059 -0.185 0.000 0.893 196 L HN 0.335 nan 8.230 nan 0.000 0.432 197 S N -0.341 115.243 115.700 -0.192 0.000 2.368 197 S HA -0.185 4.288 4.470 0.005 0.000 0.225 197 S C 2.108 176.523 174.600 -0.308 0.000 1.030 197 S CA 1.261 59.288 58.200 -0.287 0.000 0.999 197 S CB -0.061 62.980 63.200 -0.265 0.000 0.844 197 S HN 0.440 nan 8.310 nan 0.000 0.459 198 A N 1.489 124.155 122.820 -0.256 0.000 1.902 198 A HA 0.078 4.401 4.320 0.005 0.000 0.217 198 A C 2.237 179.727 177.584 -0.157 0.000 1.181 198 A CA 1.409 53.331 52.037 -0.192 0.000 0.623 198 A CB -0.799 18.122 19.000 -0.130 0.000 0.818 198 A HN 0.584 nan 8.150 nan 0.000 0.443 199 L N -1.048 120.104 121.223 -0.117 0.000 2.083 199 L HA -0.225 4.118 4.340 0.005 0.000 0.209 199 L C 2.815 179.573 176.870 -0.187 0.000 1.083 199 L CA 1.300 56.110 54.840 -0.050 0.000 0.752 199 L CB -0.739 41.400 42.059 0.133 0.000 0.899 199 L HN 0.658 nan 8.230 nan 0.000 0.433 200 C N -0.552 118.412 119.300 -0.558 0.000 2.432 200 C HA -0.149 4.315 4.460 0.005 0.000 0.277 200 C C 3.201 177.962 174.990 -0.383 0.000 1.249 200 C CA 1.410 59.896 59.018 -0.886 0.000 1.725 200 C CB -0.488 26.407 27.740 -1.408 0.000 2.028 200 C HN 0.507 nan 8.230 nan 0.000 0.477 201 S N 0.396 115.914 115.700 -0.303 0.000 2.370 201 S HA -0.189 4.284 4.470 0.005 0.000 0.226 201 S C 1.548 176.064 174.600 -0.141 0.000 1.033 201 S CA 1.869 59.956 58.200 -0.189 0.000 1.011 201 S CB -0.450 62.651 63.200 -0.165 0.000 0.852 201 S HN 0.746 nan 8.310 nan 0.000 0.457 202 E N 0.053 120.171 120.200 -0.138 0.000 2.427 202 E HA 0.167 4.520 4.350 0.005 0.000 0.196 202 E C 1.247 177.758 176.600 -0.148 0.000 1.028 202 E CA 0.289 56.622 56.400 -0.113 0.000 0.864 202 E CB -0.119 29.529 29.700 -0.087 0.000 0.813 202 E HN 0.537 nan 8.360 nan 0.000 0.514 203 G N 1.257 109.946 108.800 -0.186 0.000 2.160 203 G HA2 -0.344 3.619 3.960 0.005 0.000 0.251 203 G HA3 -0.344 3.619 3.960 0.005 0.000 0.251 203 G C 0.486 175.053 174.900 -0.554 0.000 1.008 203 G CA 0.191 45.064 45.100 -0.379 0.000 0.724 203 G HN 0.405 nan 8.290 nan 0.000 0.514 204 A N 0.087 122.773 122.820 -0.223 0.000 3.074 204 A HA 0.574 4.897 4.320 0.005 0.000 0.251 204 A C 1.211 178.824 177.584 0.050 0.000 1.695 204 A CA 0.797 52.775 52.037 -0.098 0.000 1.343 204 A CB -0.737 18.255 19.000 -0.015 0.000 1.078 204 A HN 0.761 nan 8.150 nan 0.000 0.644 205 H N 0.610 119.745 119.070 0.109 0.000 2.390 205 H HA -0.179 4.380 4.556 0.005 0.000 0.298 205 H C 1.554 176.938 175.328 0.092 0.000 1.106 205 H CA 1.312 57.435 56.048 0.125 0.000 1.297 205 H CB 0.222 30.039 29.762 0.091 0.000 1.375 205 H HN 0.740 nan 8.280 nan 0.000 0.509 206 D N 0.757 121.261 120.400 0.174 0.000 2.363 206 D HA -0.122 4.521 4.640 0.005 0.000 0.220 206 D C 1.464 177.839 176.300 0.125 0.000 0.994 206 D CA 0.604 54.677 54.000 0.122 0.000 0.890 206 D CB -0.162 40.684 40.800 0.077 0.000 0.906 206 D HN 0.472 nan 8.370 nan 0.000 0.530 207 Q N -0.104 119.775 119.800 0.132 0.000 2.356 207 Q HA 0.114 4.457 4.340 0.005 0.000 0.205 207 Q C 2.036 178.130 176.000 0.156 0.000 0.901 207 Q CA -0.124 55.757 55.803 0.132 0.000 0.938 207 Q CB 0.835 29.636 28.738 0.105 0.000 1.081 207 Q HN 0.126 nan 8.270 nan 0.000 0.517 208 V N 0.302 120.316 119.914 0.167 0.000 2.295 208 V HA -0.305 3.818 4.120 0.005 0.000 0.246 208 V C 1.831 177.997 176.094 0.120 0.000 1.049 208 V CA 1.977 64.355 62.300 0.129 0.000 1.024 208 V CB -0.613 31.234 31.823 0.040 0.000 0.648 208 V HN 0.422 nan 8.190 nan 0.000 0.447 209 Y N 1.741 122.058 120.300 0.030 0.000 2.040 209 Y HA -0.361 4.192 4.550 0.005 0.000 0.275 209 Y C 2.788 178.718 175.900 0.051 0.000 1.171 209 Y CA 2.625 60.738 58.100 0.021 0.000 1.123 209 Y CB -0.404 38.061 38.460 0.009 0.000 0.963 209 Y HN 0.561 nan 8.280 nan 0.000 0.493 210 E N -1.663 118.622 120.200 0.142 0.000 2.110 210 E HA -0.172 4.182 4.350 0.005 0.000 0.193 210 E C 1.868 178.492 176.600 0.039 0.000 0.988 210 E CA 1.819 58.255 56.400 0.060 0.000 0.804 210 E CB -0.625 29.153 29.700 0.131 0.000 0.745 210 E HN 0.428 nan 8.360 nan 0.000 0.458 211 T N 0.845 115.462 114.554 0.106 0.000 2.777 211 T HA -0.089 4.264 4.350 0.005 0.000 0.266 211 T C 2.010 176.859 174.700 0.248 0.000 1.040 211 T CA 1.367 63.579 62.100 0.186 0.000 1.141 211 T CB -0.144 68.860 68.868 0.226 0.000 0.868 211 T HN 0.051 nan 8.240 nan 0.000 0.444 212 V N 1.483 121.513 119.914 0.193 0.000 2.379 212 V HA -0.098 4.025 4.120 0.005 0.000 0.245 212 V C 2.747 178.840 176.094 -0.001 0.000 1.044 212 V CA 1.303 63.721 62.300 0.197 0.000 1.036 212 V CB -0.461 31.443 31.823 0.135 0.000 0.664 212 V HN 0.306 nan 8.190 nan 0.000 0.453 213 R N 0.124 120.528 120.500 -0.160 0.000 2.091 213 R HA -0.159 4.184 4.340 0.005 0.000 0.238 213 R C 2.380 178.641 176.300 -0.064 0.000 1.136 213 R CA 1.699 57.682 56.100 -0.195 0.000 0.959 213 R CB -0.701 29.387 30.300 -0.353 0.000 0.856 213 R HN 0.463 nan 8.270 nan 0.000 0.437 214 R N -0.203 120.288 120.500 -0.015 0.000 2.081 214 R HA -0.189 4.155 4.340 0.005 0.000 0.235 214 R C 2.221 178.544 176.300 0.038 0.000 1.131 214 R CA 1.440 57.559 56.100 0.031 0.000 0.960 214 R CB -0.397 29.940 30.300 0.061 0.000 0.856 214 R HN 0.198 nan 8.270 nan 0.000 0.436 215 Y N 0.426 120.657 120.300 -0.116 0.000 2.181 215 Y HA -0.028 4.526 4.550 0.007 0.000 0.288 215 Y C 2.052 177.822 175.900 -0.217 0.000 1.146 215 Y CA 1.743 59.680 58.100 -0.272 0.000 1.164 215 Y CB -0.754 37.178 38.460 -0.881 0.000 0.982 215 Y HN 0.149 nan 8.280 nan 0.000 0.515 216 G N -0.594 108.046 108.800 -0.266 0.000 2.446 216 G HA2 -0.335 3.628 3.960 0.005 0.000 0.217 216 G HA3 -0.335 3.628 3.960 0.005 0.000 0.217 216 G C 1.778 176.522 174.900 -0.260 0.000 1.168 216 G CA 1.159 46.087 45.100 -0.287 0.000 0.771 216 G HN 0.559 nan 8.290 nan 0.000 0.551 217 H N 0.792 119.736 119.070 -0.211 0.000 2.326 217 H HA -0.006 4.553 4.556 0.006 0.000 0.301 217 H C 2.367 177.602 175.328 -0.155 0.000 1.081 217 H CA 1.618 57.575 56.048 -0.153 0.000 1.334 217 H CB 0.124 29.824 29.762 -0.102 0.000 1.385 217 H HN 0.262 nan 8.280 nan 0.000 0.504 218 E N 0.412 120.566 120.200 -0.078 0.000 2.107 218 E HA -0.101 4.252 4.350 0.005 0.000 0.191 218 E C 2.471 178.960 176.600 -0.184 0.000 0.982 218 E CA 1.170 57.523 56.400 -0.078 0.000 0.809 218 E CB -0.221 29.485 29.700 0.010 0.000 0.756 218 E HN 0.589 nan 8.360 nan 0.000 0.459 219 S N 0.180 115.639 115.700 -0.401 0.000 2.406 219 S HA -0.037 4.436 4.470 0.005 0.000 0.228 219 S C 2.235 176.676 174.600 -0.264 0.000 1.020 219 S CA 1.027 59.009 58.200 -0.363 0.000 0.965 219 S CB -0.648 62.051 63.200 -0.835 0.000 0.798 219 S HN 0.254 nan 8.310 nan 0.000 0.488 220 G N 1.511 110.124 108.800 -0.311 0.000 2.418 220 G HA2 -0.095 3.868 3.960 0.005 0.000 0.217 220 G HA3 -0.095 3.868 3.960 0.005 0.000 0.217 220 G C 1.612 176.461 174.900 -0.085 0.000 1.158 220 G CA 1.335 46.318 45.100 -0.195 0.000 0.771 220 G HN 0.758 nan 8.290 nan 0.000 0.545 221 E N 1.034 121.126 120.200 -0.180 0.000 2.077 221 E HA -0.036 4.317 4.350 0.005 0.000 0.193 221 E C 2.338 178.951 176.600 0.022 0.000 0.989 221 E CA 1.155 57.494 56.400 -0.103 0.000 0.800 221 E CB -0.476 29.142 29.700 -0.138 0.000 0.746 221 E HN 0.538 nan 8.360 nan 0.000 0.452 222 I N -0.915 119.691 120.570 0.060 0.000 2.179 222 I HA -0.227 3.946 4.170 0.005 0.000 0.242 222 I C 2.736 178.969 176.117 0.193 0.000 1.088 222 I CA 1.703 63.080 61.300 0.128 0.000 1.357 222 I CB -0.303 37.818 38.000 0.203 0.000 1.051 222 I HN 0.625 nan 8.210 nan 0.000 0.409 223 W N 2.055 123.409 121.300 0.089 0.000 2.354 223 W HA -0.261 4.403 4.660 0.008 0.000 0.315 223 W C 2.581 179.111 176.519 0.019 0.000 1.206 223 W CA 1.838 59.217 57.345 0.057 0.000 1.290 223 W CB -0.730 28.652 29.460 -0.130 0.000 1.152 223 W HN 0.279 nan 8.180 nan 0.000 0.489 224 H N 1.057 120.030 119.070 -0.162 0.000 2.426 224 H HA -0.221 4.338 4.556 0.004 0.000 0.298 224 H C 2.361 177.522 175.328 -0.279 0.000 1.107 224 H CA 2.905 58.799 56.048 -0.257 0.000 1.298 224 H CB 0.096 29.795 29.762 -0.106 0.000 1.377 224 H HN 0.222 nan 8.280 nan 0.000 0.519 225 R N 0.647 121.046 120.500 -0.169 0.000 2.148 225 R HA 0.016 4.359 4.340 0.005 0.000 0.223 225 R C 2.346 178.490 176.300 -0.260 0.000 1.088 225 R CA 1.257 57.249 56.100 -0.179 0.000 0.985 225 R CB -0.872 29.387 30.300 -0.068 0.000 0.880 225 R HN 0.436 nan 8.270 nan 0.000 0.451 226 M N 0.572 119.967 119.600 -0.342 0.000 2.388 226 M HA 0.086 4.570 4.480 0.005 0.000 0.265 226 M C 2.101 178.083 176.300 -0.530 0.000 1.088 226 M CA 1.053 56.130 55.300 -0.371 0.000 1.134 226 M CB 0.152 32.557 32.600 -0.324 0.000 1.384 226 M HN 0.643 nan 8.290 nan 0.000 0.447 227 Q N 0.000 119.338 119.800 -0.771 0.000 2.315 227 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 227 Q CA 0.000 55.384 55.803 -0.698 0.000 1.022 227 Q CB 0.000 28.239 28.738 -0.832 0.000 1.108 227 Q HN 0.000 nan 8.270 nan 0.000 0.481