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 2vt2_1_B DATA FIRST_RESID 7 DATA SEQUENCE KIPQATAKRL PLYYRFLKNL HASGKQRVSS AELSDAVKVD SATIRRDFSY DATA SEQUENCE FGALGKXXXG YNVDYLLSFF RKTLDQDEMT DVILIGVGNL GTAFLHYNFT DATA SEQUENCE KNNNTKISMA FDINESKIGT EVGGVPVYNL DDLEQHVKDE SVAILTVPAV DATA SEQUENCE AAQSITDRLV ALGIKGILNF TPARLNVPEH IRIHHIDLAV ELQSLVYFLK DATA SEQUENCE HYSVLEE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.561 176.600 -0.065 0.000 0.988 7 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 7 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 8 I N 5.142 125.638 120.570 -0.123 0.000 2.618 8 I HA 0.052 4.219 4.170 -0.004 0.000 0.284 8 I C -2.268 173.632 176.117 -0.361 0.000 1.146 8 I CA -1.608 59.459 61.300 -0.389 0.000 1.425 8 I CB 0.270 38.143 38.000 -0.212 0.000 1.383 8 I HN 0.002 nan 8.210 nan 0.000 0.562 9 P HA -0.034 nan 4.420 nan 0.000 0.264 9 P C 0.272 177.472 177.300 -0.168 0.000 1.183 9 P CA 0.062 62.996 63.100 -0.275 0.000 0.763 9 P CB 0.488 32.024 31.700 -0.273 0.000 0.807 10 Q N 2.279 122.023 119.800 -0.094 0.000 2.133 10 Q HA -0.277 4.061 4.340 -0.004 0.000 0.208 10 Q C 1.962 177.942 176.000 -0.032 0.000 0.991 10 Q CA 2.203 57.977 55.803 -0.050 0.000 0.867 10 Q CB -0.416 28.300 28.738 -0.037 0.000 0.911 10 Q HN 0.604 nan 8.270 nan 0.000 0.417 11 A N -0.015 122.782 122.820 -0.038 0.000 1.898 11 A HA -0.170 4.147 4.320 -0.004 0.000 0.216 11 A C 2.212 179.802 177.584 0.009 0.000 1.181 11 A CA 1.830 53.857 52.037 -0.017 0.000 0.620 11 A CB -0.802 18.188 19.000 -0.017 0.000 0.819 11 A HN 0.340 nan 8.150 nan 0.000 0.442 12 T N 0.398 114.945 114.554 -0.013 0.000 2.674 12 T HA -0.060 4.288 4.350 -0.004 0.000 0.265 12 T C 2.261 177.066 174.700 0.175 0.000 1.039 12 T CA 1.795 63.911 62.100 0.027 0.000 1.150 12 T CB -0.537 68.227 68.868 -0.172 0.000 0.864 12 T HN 0.601 nan 8.240 nan 0.000 0.427 13 A N 1.724 124.607 122.820 0.106 0.000 1.940 13 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 13 A C 2.204 179.863 177.584 0.126 0.000 1.176 13 A CA 1.645 53.786 52.037 0.175 0.000 0.631 13 A CB -0.465 18.577 19.000 0.071 0.000 0.814 13 A HN 0.492 nan 8.150 nan 0.000 0.446 14 K N -0.832 119.604 120.400 0.060 0.000 2.283 14 K HA -0.054 4.264 4.320 -0.004 0.000 0.202 14 K C 2.079 178.675 176.600 -0.007 0.000 1.048 14 K CA 1.050 57.346 56.287 0.015 0.000 0.948 14 K CB -0.098 32.398 32.500 -0.007 0.000 0.742 14 K HN 0.383 nan 8.250 nan 0.000 0.458 15 R N 0.530 121.046 120.500 0.027 0.000 2.193 15 R HA -0.041 4.297 4.340 -0.004 0.000 0.213 15 R C 2.170 178.388 176.300 -0.136 0.000 1.055 15 R CA 0.338 56.372 56.100 -0.109 0.000 0.995 15 R CB -0.173 30.072 30.300 -0.090 0.000 0.893 15 R HN 0.087 nan 8.270 nan 0.000 0.459 16 L N 2.098 123.358 121.223 0.061 0.000 1.990 16 L HA -0.107 4.231 4.340 -0.004 0.000 0.213 16 L C -1.090 175.658 176.870 -0.202 0.000 1.072 16 L CA 2.048 56.780 54.840 -0.180 0.000 0.755 16 L CB -0.882 40.996 42.059 -0.301 0.000 0.889 16 L HN 0.051 nan 8.230 nan 0.000 0.432 17 P HA -0.139 nan 4.420 nan 0.000 0.220 17 P C 1.995 179.304 177.300 0.015 0.000 1.148 17 P CA 1.198 64.285 63.100 -0.021 0.000 0.803 17 P CB -0.025 31.664 31.700 -0.020 0.000 0.782 18 L N -1.599 119.571 121.223 -0.087 0.000 2.046 18 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 18 L C 2.776 179.610 176.870 -0.059 0.000 1.077 18 L CA 1.804 56.573 54.840 -0.118 0.000 0.747 18 L CB -1.723 40.185 42.059 -0.252 0.000 0.896 18 L HN -0.077 nan 8.230 nan 0.000 0.432 19 Y N -2.491 117.783 120.300 -0.044 0.000 2.097 19 Y HA -0.382 4.165 4.550 -0.004 0.000 0.282 19 Y C 2.595 178.528 175.900 0.055 0.000 1.152 19 Y CA 1.714 59.797 58.100 -0.028 0.000 1.136 19 Y CB -0.663 37.534 38.460 -0.438 0.000 0.975 19 Y HN 0.109 nan 8.280 nan 0.000 0.498 20 Y N 1.321 121.617 120.300 -0.007 0.000 2.040 20 Y HA -0.371 4.177 4.550 -0.003 0.000 0.275 20 Y C 2.493 178.445 175.900 0.086 0.000 1.171 20 Y CA 1.814 59.945 58.100 0.052 0.000 1.123 20 Y CB -0.615 37.828 38.460 -0.029 0.000 0.963 20 Y HN -0.037 nan 8.280 nan 0.000 0.493 21 R N -1.269 119.195 120.500 -0.061 0.000 2.103 21 R HA -0.218 4.119 4.340 -0.004 0.000 0.242 21 R C 2.230 178.515 176.300 -0.024 0.000 1.142 21 R CA 1.750 57.784 56.100 -0.109 0.000 0.960 21 R CB -0.836 29.479 30.300 0.024 0.000 0.858 21 R HN 0.442 nan 8.270 nan 0.000 0.439 22 F N 1.301 121.223 119.950 -0.047 0.000 2.102 22 F HA -0.136 4.389 4.527 -0.004 0.000 0.298 22 F C 1.824 177.635 175.800 0.018 0.000 1.105 22 F CA 1.361 59.368 58.000 0.012 0.000 1.239 22 F CB -0.390 38.659 39.000 0.080 0.000 0.991 22 F HN -0.112 nan 8.300 nan 0.000 0.474 23 L N 0.192 121.346 121.223 -0.115 0.000 2.083 23 L HA -0.221 4.116 4.340 -0.004 0.000 0.209 23 L C 2.451 179.207 176.870 -0.190 0.000 1.083 23 L CA 1.505 56.245 54.840 -0.167 0.000 0.752 23 L CB -0.607 41.490 42.059 0.062 0.000 0.899 23 L HN 0.051 nan 8.230 nan 0.000 0.433 24 K N -0.381 119.845 120.400 -0.290 0.000 2.026 24 K HA -0.216 4.102 4.320 -0.004 0.000 0.208 24 K C 1.996 178.526 176.600 -0.117 0.000 1.048 24 K CA 1.635 57.774 56.287 -0.247 0.000 0.929 24 K CB -0.402 31.869 32.500 -0.381 0.000 0.713 24 K HN 0.318 nan 8.250 nan 0.000 0.439 25 N N 0.993 119.612 118.700 -0.135 0.000 2.069 25 N HA -0.194 4.544 4.740 -0.004 0.000 0.191 25 N C 1.774 177.213 175.510 -0.119 0.000 1.031 25 N CA 1.181 54.175 53.050 -0.093 0.000 0.852 25 N CB 0.032 38.489 38.487 -0.050 0.000 1.018 25 N HN 0.008 nan 8.380 nan 0.000 0.423 26 L N 1.385 122.470 121.223 -0.231 0.000 2.093 26 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 26 L C 2.495 179.310 176.870 -0.093 0.000 1.085 26 L CA 1.442 56.151 54.840 -0.218 0.000 0.755 26 L CB -1.442 40.384 42.059 -0.388 0.000 0.904 26 L HN 0.383 nan 8.230 nan 0.000 0.435 27 H N -0.704 118.283 119.070 -0.138 0.000 2.357 27 H HA -0.082 4.472 4.556 -0.003 0.000 0.301 27 H C 1.939 177.231 175.328 -0.061 0.000 1.082 27 H CA 1.380 57.380 56.048 -0.081 0.000 1.342 27 H CB 0.479 30.198 29.762 -0.071 0.000 1.389 27 H HN 0.306 nan 8.280 nan 0.000 0.511 28 A N 0.621 123.445 122.820 0.006 0.000 1.933 28 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 28 A C 2.622 180.162 177.584 -0.073 0.000 1.175 28 A CA 1.867 53.887 52.037 -0.028 0.000 0.628 28 A CB -0.768 18.233 19.000 0.002 0.000 0.814 28 A HN 0.602 nan 8.150 nan 0.000 0.444 29 S N -1.738 113.919 115.700 -0.071 0.000 2.603 29 S HA 0.341 4.809 4.470 -0.004 0.000 0.229 29 S C 1.394 175.948 174.600 -0.077 0.000 0.972 29 S CA 1.134 59.297 58.200 -0.061 0.000 0.935 29 S CB -0.418 62.756 63.200 -0.043 0.000 0.769 29 S HN 1.964 nan 8.310 nan 0.000 0.536 30 G N 0.104 108.827 108.800 -0.127 0.000 2.175 30 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.244 30 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.244 30 G C 0.011 174.853 174.900 -0.097 0.000 0.982 30 G CA 0.021 45.045 45.100 -0.127 0.000 0.641 30 G HN 0.568 nan 8.290 nan 0.000 0.527 31 K N 0.681 121.033 120.400 -0.081 0.000 2.412 31 K HA 0.503 4.821 4.320 -0.004 0.000 0.281 31 K C 1.495 178.083 176.600 -0.019 0.000 1.027 31 K CA 0.422 56.685 56.287 -0.040 0.000 0.989 31 K CB 0.569 33.045 32.500 -0.040 0.000 0.935 31 K HN 0.476 nan 8.250 nan 0.000 0.475 32 Q N 1.896 121.700 119.800 0.008 0.000 2.394 32 Q HA 0.151 4.489 4.340 -0.004 0.000 0.218 32 Q C 0.010 176.048 176.000 0.063 0.000 0.907 32 Q CA 0.440 56.262 55.803 0.031 0.000 0.919 32 Q CB 0.661 29.411 28.738 0.020 0.000 1.051 32 Q HN 0.271 nan 8.270 nan 0.000 0.538 33 R N 0.352 120.892 120.500 0.066 0.000 2.807 33 R HA 0.625 4.963 4.340 -0.004 0.000 0.276 33 R C -1.473 174.902 176.300 0.124 0.000 0.979 33 R CA -0.620 55.538 56.100 0.097 0.000 0.928 33 R CB 2.550 32.891 30.300 0.069 0.000 1.191 33 R HN -0.063 nan 8.270 nan 0.000 0.471 34 V N 1.341 121.371 119.914 0.193 0.000 2.808 34 V HA 0.425 4.543 4.120 -0.004 0.000 0.308 34 V C -0.479 175.801 176.094 0.309 0.000 1.099 34 V CA -0.425 62.025 62.300 0.250 0.000 0.920 34 V CB 2.308 34.303 31.823 0.286 0.000 1.014 34 V HN 0.998 nan 8.190 nan 0.000 0.425 35 S N 4.015 119.869 115.700 0.257 0.000 2.713 35 S HA 0.433 4.901 4.470 -0.004 0.000 0.283 35 S C 1.152 175.915 174.600 0.271 0.000 1.161 35 S CA 0.180 58.511 58.200 0.218 0.000 0.999 35 S CB 1.608 64.884 63.200 0.127 0.000 1.039 35 S HN 0.814 nan 8.310 nan 0.000 0.548 36 S N 1.078 116.915 115.700 0.228 0.000 2.365 36 S HA -0.140 4.327 4.470 -0.004 0.000 0.225 36 S C 2.243 176.900 174.600 0.095 0.000 1.039 36 S CA 1.523 59.815 58.200 0.152 0.000 1.033 36 S CB -1.143 62.111 63.200 0.090 0.000 0.887 36 S HN 0.924 nan 8.310 nan 0.000 0.447 37 A N 1.313 124.183 122.820 0.084 0.000 1.940 37 A HA -0.181 4.137 4.320 -0.004 0.000 0.219 37 A C 1.997 179.620 177.584 0.065 0.000 1.176 37 A CA 1.645 53.718 52.037 0.059 0.000 0.631 37 A CB -0.528 18.500 19.000 0.048 0.000 0.814 37 A HN 0.606 nan 8.150 nan 0.000 0.446 38 E N -0.289 119.983 120.200 0.120 0.000 2.072 38 E HA -0.089 4.259 4.350 -0.004 0.000 0.190 38 E C 1.937 178.577 176.600 0.068 0.000 0.982 38 E CA 0.950 57.437 56.400 0.146 0.000 0.803 38 E CB -0.280 29.591 29.700 0.285 0.000 0.755 38 E HN 0.607 nan 8.360 nan 0.000 0.453 39 L N 0.886 122.214 121.223 0.175 0.000 2.042 39 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 39 L C 2.512 179.395 176.870 0.021 0.000 1.076 39 L CA 1.014 55.946 54.840 0.153 0.000 0.749 39 L CB -0.266 41.939 42.059 0.243 0.000 0.893 39 L HN 0.053 nan 8.230 nan 0.000 0.432 40 S N -0.587 115.125 115.700 0.020 0.000 2.382 40 S HA -0.175 4.293 4.470 -0.004 0.000 0.228 40 S C 1.531 176.092 174.600 -0.066 0.000 1.027 40 S CA 1.276 59.473 58.200 -0.005 0.000 0.991 40 S CB -0.272 62.929 63.200 0.002 0.000 0.823 40 S HN 0.439 nan 8.310 nan 0.000 0.469 41 D N 1.742 122.088 120.400 -0.091 0.000 2.117 41 D HA 0.031 4.669 4.640 -0.004 0.000 0.198 41 D C 2.148 178.321 176.300 -0.211 0.000 0.982 41 D CA 1.161 55.092 54.000 -0.115 0.000 0.828 41 D CB -0.454 40.298 40.800 -0.080 0.000 0.967 41 D HN 0.377 nan 8.370 nan 0.000 0.464 42 A N 0.658 123.231 122.820 -0.411 0.000 1.902 42 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 42 A C 2.204 179.579 177.584 -0.347 0.000 1.181 42 A CA 1.912 53.576 52.037 -0.621 0.000 0.623 42 A CB -0.473 17.537 19.000 -1.650 0.000 0.818 42 A HN 0.250 nan 8.150 nan 0.000 0.443 43 V N -5.031 114.722 119.914 -0.268 0.000 3.542 43 V HA 0.267 4.384 4.120 -0.004 0.000 0.296 43 V C 0.181 176.189 176.094 -0.144 0.000 1.364 43 V CA 0.237 62.403 62.300 -0.224 0.000 1.118 43 V CB -0.546 31.063 31.823 -0.357 0.000 0.972 43 V HN 0.400 nan 8.190 nan 0.000 0.430 44 K N 0.176 120.507 120.400 -0.114 0.000 3.125 44 K HA -0.141 4.177 4.320 -0.004 0.000 0.268 44 K C 0.100 176.670 176.600 -0.050 0.000 1.078 44 K CA 1.087 57.330 56.287 -0.073 0.000 0.775 44 K CB -2.552 29.909 32.500 -0.066 0.000 1.253 44 K HN 1.047 nan 8.250 nan 0.000 0.486 45 V N -2.764 117.128 119.914 -0.038 0.000 3.221 45 V HA 0.745 4.863 4.120 -0.004 0.000 0.305 45 V C 0.153 176.244 176.094 -0.004 0.000 1.263 45 V CA -0.552 61.742 62.300 -0.011 0.000 1.048 45 V CB 1.966 33.795 31.823 0.011 0.000 1.203 45 V HN 0.213 nan 8.190 nan 0.000 0.476 46 D N -1.696 118.707 120.400 0.005 0.000 2.414 46 D HA 0.485 5.123 4.640 -0.004 0.000 0.241 46 D C 0.741 177.042 176.300 0.003 0.000 1.008 46 D CA -0.237 53.765 54.000 0.003 0.000 1.001 46 D CB 1.445 42.246 40.800 0.002 0.000 1.277 46 D HN 0.307 nan 8.370 nan 0.000 0.538 47 S N -0.578 115.122 115.700 -0.000 0.000 2.399 47 S HA -0.094 4.374 4.470 -0.004 0.000 0.231 47 S C 1.929 176.519 174.600 -0.018 0.000 1.022 47 S CA 1.092 59.287 58.200 -0.008 0.000 0.983 47 S CB -0.549 62.653 63.200 0.002 0.000 0.803 47 S HN 0.639 nan 8.310 nan 0.000 0.480 48 A N 1.334 124.150 122.820 -0.007 0.000 1.902 48 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 48 A C 2.313 179.896 177.584 -0.002 0.000 1.181 48 A CA 2.059 54.093 52.037 -0.005 0.000 0.623 48 A CB -1.320 17.681 19.000 0.001 0.000 0.818 48 A HN 0.472 nan 8.150 nan 0.000 0.443 49 T N 0.607 115.167 114.554 0.009 0.000 2.746 49 T HA -0.129 4.219 4.350 -0.004 0.000 0.267 49 T C 1.791 176.503 174.700 0.020 0.000 1.039 49 T CA 1.479 63.600 62.100 0.035 0.000 1.142 49 T CB -0.321 68.577 68.868 0.050 0.000 0.866 49 T HN 0.309 nan 8.240 nan 0.000 0.444 50 I N 1.489 122.026 120.570 -0.054 0.000 2.127 50 I HA -0.158 4.009 4.170 -0.004 0.000 0.241 50 I C 2.578 178.496 176.117 -0.331 0.000 1.075 50 I CA 1.421 62.542 61.300 -0.300 0.000 1.334 50 I CB -1.225 36.540 38.000 -0.392 0.000 1.040 50 I HN 0.255 nan 8.210 nan 0.000 0.405 51 R N 1.004 121.419 120.500 -0.142 0.000 2.094 51 R HA -0.194 4.144 4.340 -0.004 0.000 0.239 51 R C 2.516 178.816 176.300 0.000 0.000 1.137 51 R CA 1.753 57.830 56.100 -0.039 0.000 0.943 51 R CB -0.165 30.127 30.300 -0.013 0.000 0.850 51 R HN 0.284 nan 8.270 nan 0.000 0.433 52 R N 0.181 120.677 120.500 -0.007 0.000 2.070 52 R HA -0.129 4.208 4.340 -0.004 0.000 0.233 52 R C 2.065 178.385 176.300 0.033 0.000 1.137 52 R CA 1.850 57.939 56.100 -0.018 0.000 0.945 52 R CB -0.486 29.831 30.300 0.029 0.000 0.845 52 R HN 0.347 nan 8.270 nan 0.000 0.430 53 D N 0.154 120.619 120.400 0.109 0.000 2.133 53 D HA -0.178 4.459 4.640 -0.004 0.000 0.195 53 D C 1.665 177.975 176.300 0.017 0.000 0.997 53 D CA 1.278 55.303 54.000 0.041 0.000 0.840 53 D CB -0.230 40.693 40.800 0.206 0.000 0.947 53 D HN 0.085 nan 8.370 nan 0.000 0.452 54 F N 0.751 120.685 119.950 -0.026 0.000 2.293 54 F HA -0.007 4.518 4.527 -0.004 0.000 0.300 54 F C 2.630 178.470 175.800 0.066 0.000 1.086 54 F CA 0.344 58.411 58.000 0.113 0.000 1.375 54 F CB -0.708 38.334 39.000 0.068 0.000 1.045 54 F HN -0.134 nan 8.300 nan 0.000 0.516 55 S N -1.204 114.577 115.700 0.136 0.000 2.371 55 S HA -0.151 4.317 4.470 -0.004 0.000 0.224 55 S C 1.931 176.504 174.600 -0.046 0.000 1.029 55 S CA 0.679 58.878 58.200 -0.002 0.000 0.978 55 S CB -0.518 62.607 63.200 -0.125 0.000 0.833 55 S HN 0.353 nan 8.310 nan 0.000 0.466 56 Y N 0.602 120.882 120.300 -0.032 0.000 2.151 56 Y HA -0.200 4.347 4.550 -0.004 0.000 0.284 56 Y C 1.971 177.896 175.900 0.041 0.000 1.166 56 Y CA 1.524 59.576 58.100 -0.081 0.000 1.163 56 Y CB -0.477 37.834 38.460 -0.249 0.000 0.974 56 Y HN 0.271 nan 8.280 nan 0.000 0.511 57 F N -1.272 118.899 119.950 0.368 0.000 2.325 57 F HA 0.073 4.597 4.527 -0.004 0.000 0.299 57 F C 1.965 177.994 175.800 0.381 0.000 1.090 57 F CA 0.566 58.784 58.000 0.362 0.000 1.392 57 F CB -0.196 39.070 39.000 0.442 0.000 1.053 57 F HN 0.142 nan 8.300 nan 0.000 0.521 58 G N 0.678 109.712 108.800 0.391 0.000 2.130 58 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.216 58 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.216 58 G C 0.021 174.914 174.900 -0.012 0.000 0.999 58 G CA -0.238 45.021 45.100 0.266 0.000 0.686 58 G HN 0.593 nan 8.290 nan 0.000 0.515 59 A N -0.273 122.420 122.820 -0.211 0.000 2.322 59 A HA 0.826 5.144 4.320 -0.004 0.000 0.269 59 A C 0.393 177.864 177.584 -0.188 0.000 1.094 59 A CA -0.130 51.518 52.037 -0.647 0.000 0.807 59 A CB 0.525 19.059 19.000 -0.777 0.000 1.047 59 A HN 1.032 nan 8.150 nan 0.000 0.487 60 L N 1.661 122.795 121.223 -0.149 0.000 2.346 60 L HA 0.754 5.092 4.340 -0.004 0.000 0.276 60 L C 0.700 177.574 176.870 0.005 0.000 1.006 60 L CA -0.406 54.372 54.840 -0.104 0.000 0.817 60 L CB 1.826 43.726 42.059 -0.264 0.000 1.272 60 L HN 0.861 nan 8.230 nan 0.000 0.421 61 G N 1.414 110.261 108.800 0.078 0.000 3.214 61 G HA2 0.756 4.714 3.960 -0.004 0.000 0.188 61 G HA3 0.756 4.714 3.960 -0.004 0.000 0.188 61 G C -1.377 173.383 174.900 -0.233 0.000 1.126 61 G CA -0.336 44.725 45.100 -0.066 0.000 0.796 61 G HN 0.576 nan 8.290 nan 0.000 0.631 67 Y N -0.109 120.253 120.300 0.104 0.000 2.536 67 Y HA 0.586 5.134 4.550 -0.004 0.000 0.347 67 Y C 0.189 176.157 175.900 0.114 0.000 1.000 67 Y CA -0.815 57.360 58.100 0.126 0.000 1.051 67 Y CB 2.154 40.746 38.460 0.221 0.000 1.259 67 Y HN 0.591 nan 8.280 nan 0.000 0.468 68 N N 0.423 119.287 118.700 0.273 0.000 2.430 68 N HA 0.172 4.910 4.740 -0.004 0.000 0.265 68 N C 0.468 176.121 175.510 0.238 0.000 1.100 68 N CA -0.012 53.162 53.050 0.206 0.000 0.961 68 N CB 1.054 39.634 38.487 0.154 0.000 1.075 68 N HN 0.533 nan 8.380 nan 0.000 0.478 69 V N 3.166 123.186 119.914 0.178 0.000 2.332 69 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 69 V C 1.977 178.159 176.094 0.147 0.000 1.055 69 V CA 2.072 64.463 62.300 0.151 0.000 1.038 69 V CB -0.631 31.259 31.823 0.113 0.000 0.651 69 V HN 0.863 nan 8.190 nan 0.000 0.450 70 D N -1.121 119.386 120.400 0.179 0.000 2.117 70 D HA -0.247 4.390 4.640 -0.004 0.000 0.197 70 D C 2.106 178.455 176.300 0.082 0.000 0.987 70 D CA 1.711 55.802 54.000 0.152 0.000 0.829 70 D CB -0.025 40.882 40.800 0.178 0.000 0.961 70 D HN 0.544 nan 8.370 nan 0.000 0.460 71 Y N 1.591 121.907 120.300 0.027 0.000 2.070 71 Y HA -0.181 4.367 4.550 -0.004 0.000 0.280 71 Y C 2.383 178.253 175.900 -0.051 0.000 1.148 71 Y CA 1.521 59.617 58.100 -0.007 0.000 1.125 71 Y CB -0.688 37.762 38.460 -0.018 0.000 0.975 71 Y HN -0.072 nan 8.280 nan 0.000 0.492 72 L N -0.381 120.651 121.223 -0.319 0.000 2.083 72 L HA -0.205 4.133 4.340 -0.004 0.000 0.209 72 L C 2.482 179.147 176.870 -0.341 0.000 1.083 72 L CA 1.360 55.875 54.840 -0.542 0.000 0.752 72 L CB -0.674 41.251 42.059 -0.223 0.000 0.899 72 L HN 0.417 nan 8.230 nan 0.000 0.433 73 L N -0.618 120.537 121.223 -0.114 0.000 1.994 73 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 73 L C 2.603 179.456 176.870 -0.027 0.000 1.071 73 L CA 1.901 56.734 54.840 -0.013 0.000 0.745 73 L CB -0.497 41.503 42.059 -0.098 0.000 0.892 73 L HN 0.062 nan 8.230 nan 0.000 0.431 74 S N -0.703 114.921 115.700 -0.126 0.000 2.368 74 S HA -0.207 4.260 4.470 -0.004 0.000 0.225 74 S C 1.812 176.303 174.600 -0.182 0.000 1.030 74 S CA 1.645 59.771 58.200 -0.123 0.000 0.999 74 S CB -0.725 62.415 63.200 -0.100 0.000 0.844 74 S HN 0.540 nan 8.310 nan 0.000 0.459 75 F N 1.459 121.106 119.950 -0.504 0.000 2.102 75 F HA -0.105 4.420 4.527 -0.003 0.000 0.298 75 F C 1.714 177.279 175.800 -0.392 0.000 1.105 75 F CA 1.338 58.985 58.000 -0.588 0.000 1.239 75 F CB -0.294 38.062 39.000 -1.073 0.000 0.991 75 F HN 0.110 nan 8.300 nan 0.000 0.474 76 F N 0.244 120.080 119.950 -0.191 0.000 2.259 76 F HA -0.038 4.487 4.527 -0.004 0.000 0.298 76 F C 2.496 178.106 175.800 -0.317 0.000 1.088 76 F CA 1.043 58.901 58.000 -0.237 0.000 1.358 76 F CB -1.169 37.805 39.000 -0.044 0.000 1.040 76 F HN -0.111 nan 8.300 nan 0.000 0.505 77 R N 1.408 121.867 120.500 -0.069 0.000 2.080 77 R HA -0.188 4.150 4.340 -0.004 0.000 0.236 77 R C 2.197 178.331 176.300 -0.277 0.000 1.137 77 R CA 1.913 57.857 56.100 -0.261 0.000 0.943 77 R CB -0.867 29.394 30.300 -0.066 0.000 0.846 77 R HN 0.252 nan 8.270 nan 0.000 0.431 78 K N -0.866 119.378 120.400 -0.261 0.000 2.020 78 K HA -0.148 4.170 4.320 -0.004 0.000 0.212 78 K C 1.726 178.148 176.600 -0.297 0.000 1.050 78 K CA 2.201 58.327 56.287 -0.270 0.000 0.929 78 K CB -0.307 32.010 32.500 -0.305 0.000 0.714 78 K HN 0.291 nan 8.250 nan 0.000 0.443 79 T N 1.742 116.062 114.554 -0.389 0.000 2.746 79 T HA -0.122 4.226 4.350 -0.004 0.000 0.267 79 T C 1.851 176.406 174.700 -0.241 0.000 1.039 79 T CA 1.301 63.201 62.100 -0.333 0.000 1.142 79 T CB -0.098 68.531 68.868 -0.399 0.000 0.866 79 T HN 0.170 nan 8.240 nan 0.000 0.444 80 L N 0.572 121.631 121.223 -0.274 0.000 2.109 80 L HA -0.068 4.270 4.340 -0.004 0.000 0.207 80 L C 2.472 179.211 176.870 -0.219 0.000 1.086 80 L CA 1.028 55.711 54.840 -0.262 0.000 0.760 80 L CB -0.413 41.417 42.059 -0.382 0.000 0.910 80 L HN 0.129 nan 8.230 nan 0.000 0.437 81 D N -0.234 120.030 120.400 -0.227 0.000 2.104 81 D HA -0.231 4.407 4.640 -0.004 0.000 0.194 81 D C 2.204 178.424 176.300 -0.134 0.000 0.994 81 D CA 1.189 55.088 54.000 -0.169 0.000 0.830 81 D CB -0.152 40.554 40.800 -0.158 0.000 0.959 81 D HN 0.325 nan 8.370 nan 0.000 0.452 82 Q N -0.017 119.700 119.800 -0.138 0.000 2.014 82 Q HA -0.207 4.131 4.340 -0.004 0.000 0.207 82 Q C 1.820 177.766 176.000 -0.089 0.000 0.993 82 Q CA 1.709 57.448 55.803 -0.106 0.000 0.850 82 Q CB -0.152 28.519 28.738 -0.112 0.000 0.916 82 Q HN 0.209 nan 8.270 nan 0.000 0.417 83 D N 0.074 120.416 120.400 -0.097 0.000 2.178 83 D HA -0.165 4.472 4.640 -0.004 0.000 0.201 83 D C 1.163 177.418 176.300 -0.075 0.000 0.980 83 D CA 1.234 55.188 54.000 -0.076 0.000 0.842 83 D CB 0.135 40.887 40.800 -0.079 0.000 0.948 83 D HN 0.298 nan 8.370 nan 0.000 0.472 84 E N -1.066 119.078 120.200 -0.092 0.000 2.400 84 E HA 0.020 4.368 4.350 -0.004 0.000 0.195 84 E C 0.630 177.182 176.600 -0.081 0.000 1.012 84 E CA -0.332 56.017 56.400 -0.085 0.000 0.875 84 E CB 0.102 29.743 29.700 -0.097 0.000 0.859 84 E HN 0.271 nan 8.360 nan 0.000 0.498 85 M N 1.294 120.844 119.600 -0.084 0.000 2.243 85 M HA 0.037 4.515 4.480 -0.004 0.000 0.341 85 M C -0.498 175.751 176.300 -0.086 0.000 1.130 85 M CA 0.730 55.978 55.300 -0.087 0.000 1.162 85 M CB 1.039 33.589 32.600 -0.084 0.000 1.497 85 M HN -0.319 nan 8.290 nan 0.000 0.456 86 T N 4.202 118.692 114.554 -0.107 0.000 2.853 86 T HA 0.302 4.650 4.350 -0.004 0.000 0.317 86 T C -1.103 173.521 174.700 -0.126 0.000 1.059 86 T CA -0.599 61.435 62.100 -0.110 0.000 0.954 86 T CB -0.088 68.707 68.868 -0.122 0.000 0.994 86 T HN 0.556 nan 8.240 nan 0.000 0.479 87 D N 2.685 123.034 120.400 -0.085 0.000 2.312 87 D HA 0.348 4.986 4.640 -0.004 0.000 0.252 87 D C -0.145 176.123 176.300 -0.054 0.000 1.150 87 D CA -0.133 53.827 54.000 -0.067 0.000 0.870 87 D CB 1.468 42.252 40.800 -0.027 0.000 1.153 87 D HN 0.184 nan 8.370 nan 0.000 0.457 88 V N 3.690 123.568 119.914 -0.060 0.000 2.513 88 V HA 0.435 4.552 4.120 -0.004 0.000 0.299 88 V C 0.466 176.580 176.094 0.032 0.000 1.035 88 V CA -0.865 61.416 62.300 -0.032 0.000 0.889 88 V CB 1.581 33.360 31.823 -0.072 0.000 0.988 88 V HN 0.304 nan 8.190 nan 0.000 0.440 89 I N 4.318 124.932 120.570 0.074 0.000 2.428 89 I HA 0.552 4.720 4.170 -0.004 0.000 0.296 89 I C -0.448 175.759 176.117 0.149 0.000 0.985 89 I CA -0.519 60.873 61.300 0.153 0.000 1.260 89 I CB 1.361 39.501 38.000 0.233 0.000 1.389 89 I HN 0.435 nan 8.210 nan 0.000 0.484 90 L N 6.432 127.761 121.223 0.177 0.000 2.322 90 L HA 0.585 4.922 4.340 -0.004 0.000 0.281 90 L C -0.915 176.090 176.870 0.224 0.000 1.014 90 L CA -0.443 54.500 54.840 0.171 0.000 0.815 90 L CB 1.089 43.230 42.059 0.136 0.000 1.247 90 L HN 0.444 nan 8.230 nan 0.000 0.421 91 I N 4.997 125.682 120.570 0.192 0.000 2.362 91 I HA 0.583 4.751 4.170 -0.004 0.000 0.289 91 I C 0.418 176.615 176.117 0.133 0.000 0.994 91 I CA -0.495 60.916 61.300 0.186 0.000 1.158 91 I CB 0.728 38.803 38.000 0.126 0.000 1.315 91 I HN 0.800 nan 8.210 nan 0.000 0.451 92 G N 4.841 113.708 108.800 0.112 0.000 3.238 92 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.684 92 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.684 92 G C -0.692 174.228 174.900 0.033 0.000 1.156 92 G CA -0.915 44.226 45.100 0.067 0.000 1.048 92 G HN 0.430 nan 8.290 nan 0.000 0.462 93 V N 3.123 123.044 119.914 0.012 0.000 2.812 93 V HA 0.584 4.702 4.120 -0.004 0.000 0.344 93 V C 1.542 177.618 176.094 -0.030 0.000 1.244 93 V CA 0.603 62.892 62.300 -0.020 0.000 1.447 93 V CB -0.004 31.797 31.823 -0.037 0.000 1.534 93 V HN 1.118 nan 8.190 nan 0.000 0.590 94 G N 0.508 109.285 108.800 -0.038 0.000 2.630 94 G HA2 0.148 4.106 3.960 -0.004 0.000 0.223 94 G HA3 0.148 4.106 3.960 -0.004 0.000 0.223 94 G C 0.886 175.740 174.900 -0.077 0.000 1.434 94 G CA -0.253 44.820 45.100 -0.045 0.000 1.057 94 G HN 0.312 nan 8.290 nan 0.000 0.570 95 N N -0.790 117.860 118.700 -0.084 0.000 2.018 95 N HA -0.140 4.598 4.740 -0.004 0.000 0.196 95 N C 2.205 177.593 175.510 -0.203 0.000 1.043 95 N CA 1.165 54.150 53.050 -0.109 0.000 0.856 95 N CB -0.512 37.921 38.487 -0.090 0.000 1.042 95 N HN 0.240 nan 8.380 nan 0.000 0.423 96 L N 1.191 122.244 121.223 -0.284 0.000 1.994 96 L HA -0.020 4.317 4.340 -0.004 0.000 0.208 96 L C 2.300 178.695 176.870 -0.792 0.000 1.071 96 L CA 1.946 56.431 54.840 -0.592 0.000 0.745 96 L CB -1.246 40.499 42.059 -0.523 0.000 0.892 96 L HN 0.205 nan 8.230 nan 0.000 0.431 97 G N -2.030 106.528 108.800 -0.403 0.000 2.505 97 G HA2 -0.410 3.548 3.960 -0.004 0.000 0.220 97 G HA3 -0.410 3.548 3.960 -0.004 0.000 0.220 97 G C 1.597 176.423 174.900 -0.124 0.000 1.145 97 G CA 1.592 46.579 45.100 -0.189 0.000 0.761 97 G HN 0.505 nan 8.290 nan 0.000 0.571 98 T N -0.697 113.790 114.554 -0.112 0.000 2.985 98 T HA 0.343 4.691 4.350 -0.004 0.000 0.266 98 T C 2.550 177.299 174.700 0.082 0.000 1.076 98 T CA 1.562 63.648 62.100 -0.023 0.000 1.135 98 T CB -0.248 68.637 68.868 0.028 0.000 0.890 98 T HN 0.354 nan 8.240 nan 0.000 0.480 99 A N 0.975 123.779 122.820 -0.027 0.000 1.902 99 A HA 0.115 4.433 4.320 -0.004 0.000 0.217 99 A C 2.000 179.687 177.584 0.172 0.000 1.181 99 A CA 1.332 53.389 52.037 0.033 0.000 0.623 99 A CB -1.019 17.902 19.000 -0.133 0.000 0.818 99 A HN 0.532 nan 8.150 nan 0.000 0.443 100 F N 0.116 120.059 119.950 -0.012 0.000 2.146 100 F HA -0.044 4.479 4.527 -0.006 0.000 0.298 100 F C 2.077 177.878 175.800 0.003 0.000 1.096 100 F CA 0.440 58.422 58.000 -0.031 0.000 1.275 100 F CB -1.088 37.844 39.000 -0.113 0.000 1.008 100 F HN 0.095 nan 8.300 nan 0.000 0.480 101 L N -1.107 120.194 121.223 0.131 0.000 2.265 101 L HA -0.205 4.133 4.340 -0.004 0.000 0.215 101 L C 1.630 178.395 176.870 -0.174 0.000 1.117 101 L CA 1.222 56.032 54.840 -0.050 0.000 0.782 101 L CB -0.813 41.135 42.059 -0.184 0.000 0.914 101 L HN 0.217 nan 8.230 nan 0.000 0.441 102 H N -2.916 116.191 119.070 0.062 0.000 2.539 102 H HA 0.037 4.591 4.556 -0.004 0.000 0.269 102 H C -0.008 175.304 175.328 -0.027 0.000 0.980 102 H CA -0.383 55.670 56.048 0.009 0.000 1.152 102 H CB 0.112 29.863 29.762 -0.019 0.000 1.407 102 H HN 0.124 nan 8.280 nan 0.000 0.564 103 Y N 2.659 122.934 120.300 -0.041 0.000 2.721 103 Y HA -0.076 4.473 4.550 -0.002 0.000 0.329 103 Y C 0.114 175.812 175.900 -0.336 0.000 1.211 103 Y CA -0.069 57.880 58.100 -0.251 0.000 1.512 103 Y CB 0.270 38.439 38.460 -0.485 0.000 1.249 103 Y HN 0.204 nan 8.280 nan 0.000 0.549 104 N N 7.916 126.186 118.700 -0.717 0.000 2.558 104 N HA 0.093 4.831 4.740 -0.004 0.000 0.233 104 N C -1.374 173.937 175.510 -0.331 0.000 1.038 104 N CA -0.220 52.601 53.050 -0.382 0.000 0.934 104 N CB 0.305 38.620 38.487 -0.287 0.000 1.175 104 N HN 0.379 nan 8.380 nan 0.000 0.512 105 F N 1.200 121.222 119.950 0.121 0.000 2.484 105 F HA 0.036 4.561 4.527 -0.005 0.000 0.360 105 F C 1.990 177.830 175.800 0.067 0.000 1.101 105 F CA -0.569 57.535 58.000 0.173 0.000 1.251 105 F CB 0.366 39.458 39.000 0.153 0.000 1.132 105 F HN 0.249 nan 8.300 nan 0.000 0.570 106 T N -0.329 114.376 114.554 0.251 0.000 2.802 106 T HA 0.099 4.447 4.350 -0.004 0.000 0.305 106 T C 1.275 176.043 174.700 0.113 0.000 1.053 106 T CA -0.691 61.488 62.100 0.132 0.000 1.058 106 T CB 0.856 69.788 68.868 0.106 0.000 0.988 106 T HN 0.745 nan 8.240 nan 0.000 0.539 107 K N 0.610 121.050 120.400 0.067 0.000 2.026 107 K HA -0.162 4.156 4.320 -0.004 0.000 0.208 107 K C 2.199 178.820 176.600 0.034 0.000 1.048 107 K CA 1.378 57.692 56.287 0.045 0.000 0.929 107 K CB -0.264 32.254 32.500 0.029 0.000 0.713 107 K HN 0.710 nan 8.250 nan 0.000 0.439 108 N N 1.175 119.896 118.700 0.035 0.000 2.635 108 N HA -0.140 4.598 4.740 -0.004 0.000 0.191 108 N C -0.274 175.246 175.510 0.018 0.000 1.155 108 N CA 0.348 53.411 53.050 0.023 0.000 0.927 108 N CB -0.005 38.497 38.487 0.025 0.000 0.976 108 N HN 0.094 nan 8.380 nan 0.000 0.448 109 N N 1.135 119.853 118.700 0.030 0.000 2.707 109 N HA 0.053 4.791 4.740 -0.004 0.000 0.235 109 N C -1.235 174.255 175.510 -0.033 0.000 1.028 109 N CA -0.641 52.420 53.050 0.018 0.000 0.906 109 N CB -0.021 38.519 38.487 0.087 0.000 1.131 109 N HN 0.090 nan 8.380 nan 0.000 0.509 110 N N 0.977 119.641 118.700 -0.060 0.000 3.210 110 N HA 0.063 4.800 4.740 -0.004 0.000 0.314 110 N C -0.907 174.513 175.510 -0.151 0.000 1.291 110 N CA -0.185 52.810 53.050 -0.091 0.000 1.202 110 N CB 0.121 38.561 38.487 -0.078 0.000 1.475 110 N HN 0.137 nan 8.380 nan 0.000 0.554 111 T N 0.180 114.588 114.554 -0.242 0.000 2.841 111 T HA 0.571 4.919 4.350 -0.004 0.000 0.283 111 T C -0.415 173.916 174.700 -0.614 0.000 1.000 111 T CA -0.924 60.920 62.100 -0.427 0.000 0.977 111 T CB 1.656 70.198 68.868 -0.542 0.000 0.979 111 T HN 0.555 nan 8.240 nan 0.000 0.446 112 K N 1.498 121.597 120.400 -0.501 0.000 2.568 112 K HA 0.544 4.862 4.320 -0.004 0.000 0.273 112 K C -1.565 174.910 176.600 -0.209 0.000 0.951 112 K CA -0.983 55.078 56.287 -0.377 0.000 0.854 112 K CB 1.327 33.757 32.500 -0.116 0.000 1.424 112 K HN 0.446 nan 8.250 nan 0.000 0.427 113 I N 3.406 123.959 120.570 -0.028 0.000 2.347 113 I HA -0.012 4.156 4.170 -0.004 0.000 0.294 113 I C 1.222 177.347 176.117 0.014 0.000 1.090 113 I CA -0.255 61.062 61.300 0.028 0.000 1.314 113 I CB 1.186 39.254 38.000 0.113 0.000 1.423 113 I HN 0.897 nan 8.210 nan 0.000 0.503 114 S N 6.283 121.984 115.700 0.002 0.000 2.425 114 S HA 0.148 4.616 4.470 -0.004 0.000 0.225 114 S C 0.532 175.124 174.600 -0.013 0.000 1.024 114 S CA -0.002 58.200 58.200 0.003 0.000 0.951 114 S CB 0.067 63.279 63.200 0.021 0.000 0.796 114 S HN 0.691 nan 8.310 nan 0.000 0.498 115 M N -0.434 119.158 119.600 -0.013 0.000 2.578 115 M HA 0.872 5.350 4.480 -0.004 0.000 0.276 115 M C -1.579 174.630 176.300 -0.153 0.000 1.245 115 M CA -1.144 54.081 55.300 -0.125 0.000 0.871 115 M CB 1.928 34.520 32.600 -0.014 0.000 1.722 115 M HN 0.004 nan 8.290 nan 0.000 0.473 116 A N 1.299 123.873 122.820 -0.411 0.000 2.469 116 A HA 0.965 5.283 4.320 -0.004 0.000 0.299 116 A C -1.965 175.278 177.584 -0.569 0.000 1.098 116 A CA -0.592 51.280 52.037 -0.276 0.000 0.737 116 A CB 1.450 20.340 19.000 -0.183 0.000 1.312 116 A HN 0.737 nan 8.150 nan 0.000 0.414 117 F N 0.613 120.558 119.950 -0.008 0.000 2.540 117 F HA 0.585 5.113 4.527 0.001 0.000 0.317 117 F C 0.126 175.934 175.800 0.013 0.000 1.104 117 F CA -0.282 57.732 58.000 0.023 0.000 0.913 117 F CB 2.389 41.423 39.000 0.058 0.000 1.170 117 F HN 0.654 nan 8.300 nan 0.000 0.450 118 D N 1.591 122.092 120.400 0.168 0.000 2.652 118 D HA 0.456 5.094 4.640 -0.004 0.000 0.285 118 D C 0.132 176.497 176.300 0.107 0.000 1.173 118 D CA -0.407 53.656 54.000 0.105 0.000 0.981 118 D CB 2.490 43.314 40.800 0.040 0.000 1.440 118 D HN 0.586 nan 8.370 nan 0.000 0.485 119 I N -1.451 119.163 120.570 0.073 0.000 4.139 119 I HA 0.315 4.482 4.170 -0.004 0.000 0.335 119 I C 0.451 176.595 176.117 0.045 0.000 1.327 119 I CA -0.346 60.992 61.300 0.064 0.000 1.112 119 I CB 0.195 38.228 38.000 0.054 0.000 1.058 119 I HN -0.039 nan 8.210 nan 0.000 0.396 120 N N 3.002 121.722 118.700 0.034 0.000 2.420 120 N HA 0.033 4.770 4.740 -0.004 0.000 0.262 120 N C 0.731 176.253 175.510 0.020 0.000 1.144 120 N CA 0.379 53.443 53.050 0.022 0.000 0.952 120 N CB 0.839 39.334 38.487 0.013 0.000 1.081 120 N HN 0.290 nan 8.380 nan 0.000 0.480 121 E N 1.542 121.755 120.200 0.021 0.000 2.171 121 E HA -0.147 4.201 4.350 -0.004 0.000 0.197 121 E C 0.813 177.421 176.600 0.012 0.000 0.997 121 E CA 1.249 57.661 56.400 0.021 0.000 0.810 121 E CB 0.126 29.838 29.700 0.020 0.000 0.738 121 E HN 0.570 nan 8.360 nan 0.000 0.467 122 S N 0.068 115.772 115.700 0.006 0.000 2.501 122 S HA 0.012 4.479 4.470 -0.004 0.000 0.220 122 S C 1.515 176.108 174.600 -0.010 0.000 0.997 122 S CA 0.200 58.399 58.200 -0.001 0.000 0.919 122 S CB 0.208 63.408 63.200 -0.001 0.000 0.778 122 S HN 0.115 nan 8.310 nan 0.000 0.523 123 K N 1.895 122.288 120.400 -0.011 0.000 1.980 123 K HA 0.122 4.440 4.320 -0.004 0.000 0.208 123 K C 0.812 177.389 176.600 -0.039 0.000 1.043 123 K CA 0.421 56.692 56.287 -0.026 0.000 0.938 123 K CB -0.940 31.548 32.500 -0.020 0.000 0.724 123 K HN 0.344 nan 8.250 nan 0.000 0.438 124 I N 1.379 121.938 120.570 -0.018 0.000 3.015 124 I HA -0.188 3.980 4.170 -0.004 0.000 0.309 124 I C 1.274 177.381 176.117 -0.016 0.000 1.229 124 I CA 1.353 62.646 61.300 -0.011 0.000 1.430 124 I CB -0.434 37.587 38.000 0.035 0.000 1.347 124 I HN 0.634 nan 8.210 nan 0.000 0.544 125 G N 3.042 111.818 108.800 -0.041 0.000 2.179 125 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.220 125 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.220 125 G C 0.308 175.171 174.900 -0.062 0.000 0.990 125 G CA 0.107 45.190 45.100 -0.027 0.000 0.646 125 G HN 0.677 nan 8.290 nan 0.000 0.517 126 T N -0.239 114.257 114.554 -0.097 0.000 2.881 126 T HA 0.582 4.930 4.350 -0.004 0.000 0.278 126 T C -0.234 174.381 174.700 -0.143 0.000 0.982 126 T CA 0.099 62.142 62.100 -0.096 0.000 0.989 126 T CB 1.493 70.316 68.868 -0.076 0.000 1.058 126 T HN 0.265 nan 8.240 nan 0.000 0.529 127 E N 1.326 121.460 120.200 -0.111 0.000 2.182 127 E HA 0.533 4.881 4.350 -0.004 0.000 0.258 127 E C -1.552 174.984 176.600 -0.107 0.000 0.879 127 E CA -0.558 55.766 56.400 -0.127 0.000 0.754 127 E CB 1.193 30.837 29.700 -0.093 0.000 1.162 127 E HN 0.335 nan 8.360 nan 0.000 0.419 128 V N 4.020 123.845 119.914 -0.148 0.000 2.384 128 V HA 0.466 4.584 4.120 -0.004 0.000 0.287 128 V C 0.993 176.921 176.094 -0.277 0.000 1.020 128 V CA 0.098 62.291 62.300 -0.177 0.000 0.850 128 V CB 1.332 33.048 31.823 -0.179 0.000 0.987 128 V HN 0.989 nan 8.190 nan 0.000 0.436 129 G N 3.980 112.596 108.800 -0.307 0.000 2.283 129 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.280 129 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.280 129 G C 1.162 175.996 174.900 -0.110 0.000 1.029 129 G CA 0.680 45.624 45.100 -0.260 0.000 0.840 129 G HN 2.273 nan 8.290 nan 0.000 0.505 130 G N -2.916 105.836 108.800 -0.081 0.000 2.162 130 G HA2 0.047 4.005 3.960 -0.004 0.000 0.260 130 G HA3 0.047 4.005 3.960 -0.004 0.000 0.260 130 G C 0.896 175.747 174.900 -0.080 0.000 0.976 130 G CA 1.300 46.364 45.100 -0.059 0.000 0.655 130 G HN 2.297 nan 8.290 nan 0.000 0.533 131 V N 0.904 120.746 119.914 -0.120 0.000 2.435 131 V HA 0.821 4.939 4.120 -0.004 0.000 0.290 131 V C -2.193 173.753 176.094 -0.247 0.000 1.030 131 V CA -2.140 60.069 62.300 -0.153 0.000 0.881 131 V CB 2.055 33.807 31.823 -0.119 0.000 0.983 131 V HN 0.099 nan 8.190 nan 0.000 0.445 132 P HA 0.215 nan 4.420 nan 0.000 0.276 132 P C -0.678 176.106 177.300 -0.860 0.000 1.235 132 P CA 0.045 62.795 63.100 -0.583 0.000 0.772 132 P CB 1.306 32.597 31.700 -0.681 0.000 0.871 133 V N 5.725 125.240 119.914 -0.665 0.000 2.383 133 V HA 0.238 4.356 4.120 -0.004 0.000 0.275 133 V C -0.137 175.608 176.094 -0.582 0.000 1.036 133 V CA -0.204 61.750 62.300 -0.575 0.000 0.889 133 V CB -0.184 31.472 31.823 -0.278 0.000 0.985 133 V HN 0.398 nan 8.190 nan 0.000 0.459 134 Y N 2.070 122.113 120.300 -0.428 0.000 2.528 134 Y HA 0.413 4.960 4.550 -0.005 0.000 0.335 134 Y C 0.681 176.538 175.900 -0.070 0.000 1.093 134 Y CA -1.758 56.142 58.100 -0.332 0.000 1.134 134 Y CB 0.794 38.846 38.460 -0.680 0.000 1.253 134 Y HN 0.556 nan 8.280 nan 0.000 0.478 135 N N 1.716 120.560 118.700 0.241 0.000 2.412 135 N HA -0.086 4.652 4.740 -0.004 0.000 0.258 135 N C 0.792 176.514 175.510 0.354 0.000 1.236 135 N CA 0.214 53.399 53.050 0.226 0.000 0.882 135 N CB 0.734 39.326 38.487 0.174 0.000 1.066 135 N HN 0.818 nan 8.380 nan 0.000 0.465 136 L N 3.739 125.137 121.223 0.291 0.000 2.265 136 L HA -0.100 4.238 4.340 -0.004 0.000 0.215 136 L C 1.196 178.148 176.870 0.137 0.000 1.117 136 L CA 1.608 56.600 54.840 0.253 0.000 0.782 136 L CB -0.388 41.758 42.059 0.146 0.000 0.914 136 L HN 0.531 nan 8.230 nan 0.000 0.441 137 D N -0.025 120.455 120.400 0.134 0.000 2.221 137 D HA -0.164 4.474 4.640 -0.004 0.000 0.204 137 D C 1.189 177.549 176.300 0.099 0.000 0.982 137 D CA 1.333 55.386 54.000 0.089 0.000 0.857 137 D CB -0.101 40.748 40.800 0.082 0.000 0.934 137 D HN 0.456 nan 8.370 nan 0.000 0.475 138 D N -0.094 120.424 120.400 0.195 0.000 2.342 138 D HA 0.011 4.649 4.640 -0.004 0.000 0.221 138 D C 2.005 178.494 176.300 0.315 0.000 1.101 138 D CA -0.208 53.938 54.000 0.242 0.000 0.837 138 D CB 0.324 41.336 40.800 0.354 0.000 0.938 138 D HN 0.179 nan 8.370 nan 0.000 0.508 139 L N 0.723 121.995 121.223 0.081 0.000 2.042 139 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 139 L C 1.533 178.348 176.870 -0.091 0.000 1.076 139 L CA 1.794 56.473 54.840 -0.268 0.000 0.749 139 L CB 0.059 41.846 42.059 -0.454 0.000 0.893 139 L HN -0.087 nan 8.230 nan 0.000 0.432 140 E N -0.474 119.697 120.200 -0.048 0.000 2.274 140 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 140 E C 1.897 178.475 176.600 -0.036 0.000 0.996 140 E CA 0.694 57.069 56.400 -0.040 0.000 0.840 140 E CB 0.019 29.697 29.700 -0.037 0.000 0.772 140 E HN 0.415 nan 8.360 nan 0.000 0.491 141 Q N -1.554 118.212 119.800 -0.057 0.000 2.360 141 Q HA 0.112 4.450 4.340 -0.004 0.000 0.202 141 Q C 0.680 176.511 176.000 -0.281 0.000 0.915 141 Q CA 0.645 56.347 55.803 -0.168 0.000 0.943 141 Q CB 0.330 28.931 28.738 -0.228 0.000 1.064 141 Q HN 0.443 nan 8.270 nan 0.000 0.511 142 H N -2.291 116.789 119.070 0.017 0.000 2.594 142 H HA 0.253 4.806 4.556 -0.005 0.000 0.274 142 H C -0.240 175.143 175.328 0.093 0.000 0.982 142 H CA -0.053 56.028 56.048 0.054 0.000 1.228 142 H CB 1.083 30.952 29.762 0.177 0.000 1.447 142 H HN -0.136 nan 8.280 nan 0.000 0.485 143 V N 2.275 122.298 119.914 0.181 0.000 2.427 143 V HA 0.071 4.189 4.120 -0.004 0.000 0.268 143 V C 0.325 176.451 176.094 0.055 0.000 1.046 143 V CA 0.257 62.623 62.300 0.110 0.000 0.970 143 V CB 1.334 33.179 31.823 0.036 0.000 1.001 143 V HN 0.272 nan 8.190 nan 0.000 0.476 144 K N 2.716 123.149 120.400 0.056 0.000 2.344 144 K HA 0.148 4.466 4.320 -0.004 0.000 0.229 144 K C 1.545 178.161 176.600 0.025 0.000 1.112 144 K CA 0.749 57.055 56.287 0.032 0.000 0.850 144 K CB -0.042 32.476 32.500 0.030 0.000 1.311 144 K HN 0.747 nan 8.250 nan 0.000 0.448 145 D N 0.159 120.576 120.400 0.028 0.000 2.324 145 D HA -0.013 4.625 4.640 -0.004 0.000 0.212 145 D C -0.346 175.961 176.300 0.012 0.000 0.984 145 D CA 0.126 54.136 54.000 0.017 0.000 0.885 145 D CB -0.468 40.340 40.800 0.013 0.000 0.996 145 D HN -0.021 nan 8.370 nan 0.000 0.505 146 E N 0.719 120.932 120.200 0.021 0.000 2.765 146 E HA 0.014 4.362 4.350 -0.004 0.000 0.256 146 E C 0.499 177.101 176.600 0.003 0.000 0.935 146 E CA 0.262 56.671 56.400 0.015 0.000 0.954 146 E CB 0.684 30.409 29.700 0.042 0.000 0.908 146 E HN 0.036 nan 8.360 nan 0.000 0.500 147 S N 2.005 117.697 115.700 -0.013 0.000 2.539 147 S HA 0.203 4.671 4.470 -0.004 0.000 0.221 147 S C -0.227 174.355 174.600 -0.030 0.000 0.987 147 S CA -0.342 57.846 58.200 -0.019 0.000 0.929 147 S CB 0.516 63.703 63.200 -0.023 0.000 0.832 147 S HN 0.231 nan 8.310 nan 0.000 0.492 148 V N 1.551 121.446 119.914 -0.031 0.000 2.709 148 V HA 0.860 4.978 4.120 -0.004 0.000 0.308 148 V C -0.511 175.574 176.094 -0.016 0.000 1.062 148 V CA -0.684 61.591 62.300 -0.042 0.000 0.901 148 V CB 1.517 33.299 31.823 -0.068 0.000 1.003 148 V HN 0.283 nan 8.190 nan 0.000 0.425 149 A N 4.830 127.645 122.820 -0.009 0.000 2.435 149 A HA 0.945 5.263 4.320 -0.004 0.000 0.304 149 A C -1.113 176.500 177.584 0.050 0.000 1.064 149 A CA -0.581 51.472 52.037 0.027 0.000 0.727 149 A CB 1.323 20.336 19.000 0.022 0.000 1.284 149 A HN 0.737 nan 8.150 nan 0.000 0.415 150 I N 1.498 122.126 120.570 0.097 0.000 2.377 150 I HA 0.374 4.542 4.170 -0.004 0.000 0.293 150 I C -1.043 175.193 176.117 0.198 0.000 0.987 150 I CA -0.715 60.689 61.300 0.173 0.000 1.185 150 I CB 1.769 39.867 38.000 0.165 0.000 1.341 150 I HN 0.464 nan 8.210 nan 0.000 0.455 151 L N 6.253 127.624 121.223 0.247 0.000 2.319 151 L HA 0.466 4.804 4.340 -0.004 0.000 0.281 151 L C 0.370 177.397 176.870 0.262 0.000 1.005 151 L CA 0.120 55.077 54.840 0.194 0.000 0.828 151 L CB 1.237 43.367 42.059 0.118 0.000 1.227 151 L HN 0.703 nan 8.230 nan 0.000 0.415 152 T N 1.498 116.167 114.554 0.191 0.000 3.533 152 T HA 0.383 4.730 4.350 -0.004 0.000 0.275 152 T C -0.004 174.748 174.700 0.087 0.000 1.000 152 T CA -0.121 62.070 62.100 0.153 0.000 1.015 152 T CB -0.413 68.500 68.868 0.074 0.000 1.153 152 T HN 0.287 nan 8.240 nan 0.000 0.504 153 V N -1.561 118.405 119.914 0.087 0.000 2.973 153 V HA 0.792 4.909 4.120 -0.004 0.000 0.314 153 V C -2.456 173.671 176.094 0.055 0.000 1.066 153 V CA -2.798 59.538 62.300 0.060 0.000 1.021 153 V CB 0.467 32.323 31.823 0.054 0.000 1.076 153 V HN 0.108 nan 8.190 nan 0.000 0.462 154 P HA 0.100 nan 4.420 nan 0.000 0.266 154 P C 0.758 178.081 177.300 0.037 0.000 1.193 154 P CA 0.628 63.750 63.100 0.037 0.000 0.770 154 P CB 0.650 32.367 31.700 0.028 0.000 0.836 155 A N 3.095 125.939 122.820 0.039 0.000 1.948 155 A HA -0.186 4.132 4.320 -0.004 0.000 0.220 155 A C 2.182 179.778 177.584 0.021 0.000 1.177 155 A CA 2.063 54.121 52.037 0.034 0.000 0.636 155 A CB -1.521 17.503 19.000 0.040 0.000 0.815 155 A HN 0.460 nan 8.150 nan 0.000 0.449 156 V N -0.568 119.358 119.914 0.020 0.000 2.568 156 V HA -0.118 4.000 4.120 -0.004 0.000 0.253 156 V C 2.416 178.517 176.094 0.011 0.000 1.072 156 V CA 2.284 64.593 62.300 0.014 0.000 1.084 156 V CB -0.470 31.361 31.823 0.015 0.000 0.676 156 V HN 0.598 nan 8.190 nan 0.000 0.469 157 A N -1.091 121.737 122.820 0.015 0.000 2.195 157 A HA 0.487 4.805 4.320 -0.004 0.000 0.210 157 A C 2.226 179.815 177.584 0.008 0.000 1.165 157 A CA 1.013 53.058 52.037 0.013 0.000 0.806 157 A CB -0.369 18.643 19.000 0.020 0.000 0.847 157 A HN 0.729 nan 8.150 nan 0.000 0.482 158 A N -0.581 122.242 122.820 0.006 0.000 2.014 158 A HA -0.084 4.234 4.320 -0.004 0.000 0.218 158 A C 2.072 179.646 177.584 -0.017 0.000 1.163 158 A CA 1.825 53.861 52.037 -0.002 0.000 0.652 158 A CB -0.266 18.731 19.000 -0.005 0.000 0.808 158 A HN 0.480 nan 8.150 nan 0.000 0.449 159 Q N 0.243 120.033 119.800 -0.018 0.000 2.062 159 Q HA -0.039 4.299 4.340 -0.004 0.000 0.196 159 Q C 2.149 178.136 176.000 -0.021 0.000 0.967 159 Q CA 2.120 57.909 55.803 -0.024 0.000 0.832 159 Q CB -0.394 28.332 28.738 -0.020 0.000 0.899 159 Q HN 0.523 nan 8.270 nan 0.000 0.442 160 S N 0.054 115.745 115.700 -0.015 0.000 2.399 160 S HA -0.067 4.401 4.470 -0.004 0.000 0.231 160 S C 1.864 176.451 174.600 -0.022 0.000 1.022 160 S CA 1.178 59.369 58.200 -0.015 0.000 0.983 160 S CB -0.254 62.940 63.200 -0.009 0.000 0.803 160 S HN 0.378 nan 8.310 nan 0.000 0.480 161 I N 1.479 122.037 120.570 -0.021 0.000 2.252 161 I HA -0.160 4.007 4.170 -0.004 0.000 0.245 161 I C 2.510 178.604 176.117 -0.038 0.000 1.102 161 I CA 1.096 62.378 61.300 -0.030 0.000 1.385 161 I CB -0.756 37.234 38.000 -0.016 0.000 1.064 161 I HN 0.250 nan 8.210 nan 0.000 0.414 162 T N 0.199 114.733 114.554 -0.034 0.000 2.684 162 T HA -0.196 4.152 4.350 -0.004 0.000 0.267 162 T C 1.490 176.164 174.700 -0.043 0.000 1.036 162 T CA 1.660 63.736 62.100 -0.041 0.000 1.148 162 T CB -0.374 68.466 68.868 -0.046 0.000 0.863 162 T HN 0.300 nan 8.240 nan 0.000 0.436 163 D N 0.850 121.228 120.400 -0.036 0.000 2.158 163 D HA -0.080 4.558 4.640 -0.004 0.000 0.197 163 D C 2.346 178.627 176.300 -0.031 0.000 0.995 163 D CA 1.091 55.072 54.000 -0.030 0.000 0.846 163 D CB -0.208 40.579 40.800 -0.023 0.000 0.941 163 D HN 0.359 nan 8.370 nan 0.000 0.456 164 R N -0.254 120.223 120.500 -0.039 0.000 2.075 164 R HA 0.121 4.459 4.340 -0.004 0.000 0.226 164 R C 2.567 178.834 176.300 -0.054 0.000 1.114 164 R CA 0.283 56.355 56.100 -0.046 0.000 0.972 164 R CB -0.176 30.089 30.300 -0.058 0.000 0.869 164 R HN 0.172 nan 8.270 nan 0.000 0.437 165 L N 0.705 121.892 121.223 -0.060 0.000 2.017 165 L HA -0.183 4.154 4.340 -0.004 0.000 0.208 165 L C 2.554 179.398 176.870 -0.043 0.000 1.073 165 L CA 1.300 56.104 54.840 -0.060 0.000 0.745 165 L CB -0.755 41.269 42.059 -0.057 0.000 0.894 165 L HN 0.162 nan 8.230 nan 0.000 0.432 166 V N -2.411 117.478 119.914 -0.041 0.000 2.343 166 V HA -0.184 3.933 4.120 -0.004 0.000 0.247 166 V C 2.591 178.683 176.094 -0.003 0.000 1.051 166 V CA 1.557 63.838 62.300 -0.032 0.000 1.036 166 V CB -1.256 30.535 31.823 -0.053 0.000 0.654 166 V HN 0.307 nan 8.190 nan 0.000 0.451 167 A N 0.594 123.409 122.820 -0.009 0.000 1.978 167 A HA -0.021 4.297 4.320 -0.004 0.000 0.220 167 A C 2.188 179.770 177.584 -0.004 0.000 1.170 167 A CA 2.163 54.199 52.037 -0.001 0.000 0.636 167 A CB -0.728 18.267 19.000 -0.010 0.000 0.810 167 A HN 0.622 nan 8.150 nan 0.000 0.448 168 L N -1.630 119.583 121.223 -0.015 0.000 2.554 168 L HA 0.195 4.532 4.340 -0.004 0.000 0.226 168 L C 1.602 178.470 176.870 -0.003 0.000 1.137 168 L CA 0.636 55.467 54.840 -0.015 0.000 0.863 168 L CB 0.011 42.050 42.059 -0.033 0.000 0.985 168 L HN 0.587 nan 8.230 nan 0.000 0.451 169 G N -0.198 108.604 108.800 0.005 0.000 2.138 169 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.193 169 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.193 169 G C 0.146 175.051 174.900 0.008 0.000 0.998 169 G CA -0.704 44.406 45.100 0.017 0.000 0.668 169 G HN 0.043 nan 8.290 nan 0.000 0.516 170 I N 0.575 121.140 120.570 -0.009 0.000 2.683 170 I HA 0.175 4.342 4.170 -0.004 0.000 0.286 170 I C 1.261 177.361 176.117 -0.029 0.000 1.175 170 I CA 0.363 61.650 61.300 -0.021 0.000 1.429 170 I CB 1.140 39.121 38.000 -0.033 0.000 1.371 170 I HN 0.014 nan 8.210 nan 0.000 0.569 171 K N 3.989 124.371 120.400 -0.030 0.000 2.391 171 K HA 0.296 4.614 4.320 -0.004 0.000 0.197 171 K C 0.588 177.151 176.600 -0.061 0.000 1.087 171 K CA 0.190 56.456 56.287 -0.035 0.000 1.012 171 K CB 1.086 33.584 32.500 -0.003 0.000 0.925 171 K HN 0.732 nan 8.250 nan 0.000 0.547 172 G N 0.933 109.693 108.800 -0.067 0.000 2.701 172 G HA2 0.676 4.634 3.960 -0.004 0.000 0.300 172 G HA3 0.676 4.634 3.960 -0.004 0.000 0.300 172 G C -1.236 173.615 174.900 -0.082 0.000 1.410 172 G CA -0.467 44.580 45.100 -0.089 0.000 1.014 172 G HN -0.022 nan 8.290 nan 0.000 0.509 173 I N 1.626 122.144 120.570 -0.086 0.000 2.569 173 I HA 0.320 4.488 4.170 -0.004 0.000 0.290 173 I C -0.548 175.533 176.117 -0.060 0.000 1.088 173 I CA -0.700 60.566 61.300 -0.056 0.000 1.047 173 I CB 2.520 40.492 38.000 -0.046 0.000 1.237 173 I HN 0.152 nan 8.210 nan 0.000 0.421 174 L N 5.251 126.460 121.223 -0.023 0.000 2.259 174 L HA 0.340 4.678 4.340 -0.004 0.000 0.288 174 L C -0.098 176.781 176.870 0.015 0.000 1.051 174 L CA -0.369 54.457 54.840 -0.024 0.000 0.824 174 L CB 0.618 42.718 42.059 0.069 0.000 1.206 174 L HN 0.525 nan 8.230 nan 0.000 0.429 175 N N 3.165 121.813 118.700 -0.087 0.000 2.521 175 N HA 0.162 4.900 4.740 -0.004 0.000 0.236 175 N C -0.111 175.358 175.510 -0.070 0.000 1.067 175 N CA -0.208 52.807 53.050 -0.058 0.000 0.939 175 N CB 0.294 38.666 38.487 -0.192 0.000 1.201 175 N HN 0.278 nan 8.380 nan 0.000 0.511 176 F N 1.037 121.077 119.950 0.149 0.000 2.696 176 F HA 0.138 4.663 4.527 -0.004 0.000 0.296 176 F C 1.322 177.211 175.800 0.148 0.000 1.181 176 F CA -0.204 57.908 58.000 0.187 0.000 1.411 176 F CB -0.240 38.910 39.000 0.250 0.000 1.014 176 F HN 0.292 nan 8.300 nan 0.000 0.512 177 T N -3.997 110.696 114.554 0.232 0.000 2.932 177 T HA 0.368 4.715 4.350 -0.004 0.000 0.289 177 T C -2.161 172.674 174.700 0.224 0.000 1.039 177 T CA -2.497 59.707 62.100 0.174 0.000 1.024 177 T CB 2.243 71.169 68.868 0.098 0.000 1.090 177 T HN -0.284 nan 8.240 nan 0.000 0.496 178 P HA 0.168 nan 4.420 nan 0.000 0.231 178 P C 0.275 177.692 177.300 0.194 0.000 1.158 178 P CA 0.354 63.571 63.100 0.194 0.000 0.763 178 P CB -0.273 31.488 31.700 0.100 0.000 0.805 179 A N 0.514 123.386 122.820 0.087 0.000 2.388 179 A HA 0.305 4.622 4.320 -0.004 0.000 0.257 179 A C 0.201 177.738 177.584 -0.079 0.000 1.095 179 A CA -0.287 51.754 52.037 0.007 0.000 0.791 179 A CB 0.028 19.010 19.000 -0.030 0.000 1.029 179 A HN 0.035 nan 8.150 nan 0.000 0.489 180 R N 2.104 122.597 120.500 -0.011 0.000 2.204 180 R HA 0.388 4.726 4.340 -0.004 0.000 0.341 180 R C -0.892 175.364 176.300 -0.072 0.000 1.035 180 R CA -0.146 55.934 56.100 -0.034 0.000 0.887 180 R CB 0.567 30.900 30.300 0.054 0.000 1.114 180 R HN 0.647 nan 8.270 nan 0.000 0.473 181 L N 2.902 124.045 121.223 -0.133 0.000 2.416 181 L HA 0.129 4.466 4.340 -0.004 0.000 0.272 181 L C 0.162 176.995 176.870 -0.061 0.000 1.161 181 L CA -0.158 54.624 54.840 -0.097 0.000 0.845 181 L CB 0.316 42.302 42.059 -0.121 0.000 1.119 181 L HN 0.518 nan 8.230 nan 0.000 0.464 182 N N 3.077 121.749 118.700 -0.046 0.000 2.422 182 N HA 0.461 5.199 4.740 -0.004 0.000 0.266 182 N C -0.585 174.898 175.510 -0.045 0.000 1.007 182 N CA -0.240 52.788 53.050 -0.036 0.000 0.941 182 N CB 1.962 40.434 38.487 -0.024 0.000 1.115 182 N HN 0.384 nan 8.380 nan 0.000 0.492 183 V N 0.008 119.892 119.914 -0.051 0.000 3.130 183 V HA 0.710 4.828 4.120 -0.004 0.000 0.310 183 V C -2.470 173.584 176.094 -0.066 0.000 1.158 183 V CA -2.117 60.141 62.300 -0.071 0.000 1.029 183 V CB 1.055 32.815 31.823 -0.105 0.000 1.057 183 V HN 0.326 nan 8.190 nan 0.000 0.436 184 P HA 0.153 nan 4.420 nan 0.000 0.266 184 P C 0.895 178.152 177.300 -0.072 0.000 1.193 184 P CA 0.144 63.220 63.100 -0.040 0.000 0.770 184 P CB 0.405 32.094 31.700 -0.019 0.000 0.836 185 E N 1.965 122.195 120.200 0.051 0.000 2.209 185 E HA -0.282 4.066 4.350 -0.004 0.000 0.196 185 E C 0.979 177.613 176.600 0.056 0.000 0.993 185 E CA 1.154 57.581 56.400 0.045 0.000 0.819 185 E CB -0.566 29.171 29.700 0.060 0.000 0.745 185 E HN 0.646 nan 8.360 nan 0.000 0.477 186 H N 0.806 119.872 119.070 -0.007 0.000 2.547 186 H HA 0.208 4.762 4.556 -0.004 0.000 0.274 186 H C 0.125 175.448 175.328 -0.009 0.000 1.024 186 H CA -0.181 55.863 56.048 -0.007 0.000 1.155 186 H CB -0.157 29.600 29.762 -0.009 0.000 1.344 186 H HN 0.076 nan 8.280 nan 0.000 0.598 187 I N 1.836 122.213 120.570 -0.322 0.000 2.354 187 I HA 0.269 4.437 4.170 -0.004 0.000 0.292 187 I C 0.278 176.331 176.117 -0.106 0.000 0.989 187 I CA -0.947 60.205 61.300 -0.247 0.000 1.188 187 I CB 1.844 39.673 38.000 -0.285 0.000 1.342 187 I HN 0.005 nan 8.210 nan 0.000 0.457 188 R N 6.612 127.072 120.500 -0.066 0.000 2.221 188 R HA 0.555 4.893 4.340 -0.004 0.000 0.327 188 R C -0.954 175.339 176.300 -0.012 0.000 1.033 188 R CA -0.216 55.875 56.100 -0.015 0.000 0.887 188 R CB 0.425 30.720 30.300 -0.008 0.000 1.057 188 R HN 0.418 nan 8.270 nan 0.000 0.455 189 I N 4.724 125.322 120.570 0.047 0.000 2.436 189 I HA 0.247 4.415 4.170 -0.004 0.000 0.289 189 I C -0.226 176.009 176.117 0.197 0.000 1.010 189 I CA -0.483 60.847 61.300 0.050 0.000 1.098 189 I CB 1.706 39.701 38.000 -0.010 0.000 1.266 189 I HN 0.646 nan 8.210 nan 0.000 0.434 190 H N 4.812 123.842 119.070 -0.066 0.000 2.556 190 H HA 0.270 4.823 4.556 -0.005 0.000 0.310 190 H C -0.618 174.663 175.328 -0.078 0.000 1.057 190 H CA -0.417 55.588 56.048 -0.072 0.000 1.264 190 H CB 1.471 31.174 29.762 -0.097 0.000 1.404 190 H HN 0.560 nan 8.280 nan 0.000 0.462 191 H N 4.756 123.780 119.070 -0.077 0.000 2.641 191 H HA 0.230 4.786 4.556 -0.000 0.000 0.295 191 H C -0.693 174.527 175.328 -0.181 0.000 1.070 191 H CA -0.967 55.006 56.048 -0.124 0.000 1.257 191 H CB 0.319 30.033 29.762 -0.080 0.000 1.393 191 H HN 0.523 nan 8.280 nan 0.000 0.464 192 I N 5.319 125.830 120.570 -0.098 0.000 2.442 192 I HA 0.029 4.197 4.170 -0.004 0.000 0.279 192 I C -0.179 175.891 176.117 -0.079 0.000 1.081 192 I CA -0.308 60.850 61.300 -0.235 0.000 1.197 192 I CB 0.745 38.427 38.000 -0.530 0.000 1.394 192 I HN 0.576 nan 8.210 nan 0.000 0.488 193 D N 5.725 126.051 120.400 -0.124 0.000 2.339 193 D HA 0.168 4.806 4.640 -0.004 0.000 0.241 193 D C 1.049 177.348 176.300 -0.003 0.000 1.183 193 D CA -0.035 53.936 54.000 -0.048 0.000 0.859 193 D CB 1.154 41.831 40.800 -0.205 0.000 1.067 193 D HN 0.401 nan 8.370 nan 0.000 0.484 194 L N 3.205 124.480 121.223 0.086 0.000 2.201 194 L HA -0.116 4.222 4.340 -0.004 0.000 0.212 194 L C 2.372 179.273 176.870 0.052 0.000 1.105 194 L CA 0.979 55.875 54.840 0.094 0.000 0.775 194 L CB -0.306 41.840 42.059 0.145 0.000 0.913 194 L HN 0.413 nan 8.230 nan 0.000 0.440 195 A N -0.215 122.628 122.820 0.039 0.000 1.929 195 A HA -0.081 4.237 4.320 -0.004 0.000 0.216 195 A C 2.328 179.918 177.584 0.009 0.000 1.176 195 A CA 1.228 53.281 52.037 0.026 0.000 0.628 195 A CB -0.583 18.432 19.000 0.025 0.000 0.816 195 A HN 0.166 nan 8.150 nan 0.000 0.444 196 V N 0.611 120.515 119.914 -0.016 0.000 2.358 196 V HA -0.203 3.915 4.120 -0.004 0.000 0.246 196 V C 2.481 178.559 176.094 -0.027 0.000 1.047 196 V CA 2.013 64.288 62.300 -0.041 0.000 1.035 196 V CB -0.737 31.027 31.823 -0.098 0.000 0.658 196 V HN 0.526 nan 8.190 nan 0.000 0.452 197 E N 0.034 120.223 120.200 -0.018 0.000 2.118 197 E HA -0.229 4.118 4.350 -0.004 0.000 0.195 197 E C 2.128 178.741 176.600 0.021 0.000 0.992 197 E CA 1.205 57.604 56.400 -0.001 0.000 0.804 197 E CB -0.439 29.272 29.700 0.018 0.000 0.741 197 E HN 0.489 nan 8.360 nan 0.000 0.458 198 L N 1.829 123.069 121.223 0.029 0.000 2.027 198 L HA -0.175 4.163 4.340 -0.004 0.000 0.206 198 L C 2.535 179.432 176.870 0.046 0.000 1.074 198 L CA 1.929 56.791 54.840 0.037 0.000 0.745 198 L CB -0.699 41.381 42.059 0.036 0.000 0.898 198 L HN 0.120 nan 8.230 nan 0.000 0.433 199 Q N -1.618 118.207 119.800 0.041 0.000 2.291 199 Q HA -0.121 4.217 4.340 -0.004 0.000 0.205 199 Q C 1.819 177.876 176.000 0.096 0.000 0.970 199 Q CA 1.677 57.516 55.803 0.061 0.000 0.876 199 Q CB -0.409 28.354 28.738 0.042 0.000 0.935 199 Q HN 0.509 nan 8.270 nan 0.000 0.455 200 S N 1.219 116.959 115.700 0.066 0.000 2.368 200 S HA -0.098 4.369 4.470 -0.004 0.000 0.224 200 S C 1.776 176.472 174.600 0.160 0.000 1.029 200 S CA 1.034 59.291 58.200 0.095 0.000 0.988 200 S CB -0.280 62.938 63.200 0.031 0.000 0.838 200 S HN 0.356 nan 8.310 nan 0.000 0.462 201 L N 2.108 123.394 121.223 0.105 0.000 2.017 201 L HA -0.040 4.298 4.340 -0.004 0.000 0.208 201 L C 2.237 179.182 176.870 0.125 0.000 1.073 201 L CA 1.612 56.517 54.840 0.107 0.000 0.745 201 L CB -0.923 41.173 42.059 0.062 0.000 0.894 201 L HN 0.119 nan 8.230 nan 0.000 0.432 202 V N -0.941 119.030 119.914 0.096 0.000 2.282 202 V HA -0.374 3.744 4.120 -0.004 0.000 0.249 202 V C 2.317 178.431 176.094 0.035 0.000 1.057 202 V CA 2.298 64.630 62.300 0.054 0.000 1.032 202 V CB -0.883 30.971 31.823 0.051 0.000 0.645 202 V HN 0.623 nan 8.190 nan 0.000 0.447 203 Y N -0.334 119.975 120.300 0.014 0.000 2.128 203 Y HA -0.322 4.227 4.550 -0.002 0.000 0.284 203 Y C 2.246 178.127 175.900 -0.032 0.000 1.154 203 Y CA 2.185 60.308 58.100 0.038 0.000 1.149 203 Y CB -0.463 38.057 38.460 0.100 0.000 0.976 203 Y HN 0.273 nan 8.280 nan 0.000 0.505 204 F N 0.253 120.220 119.950 0.027 0.000 2.126 204 F HA -0.242 4.282 4.527 -0.004 0.000 0.299 204 F C 1.728 177.218 175.800 -0.516 0.000 1.096 204 F CA 1.732 59.671 58.000 -0.101 0.000 1.255 204 F CB -0.393 38.617 39.000 0.018 0.000 0.997 204 F HN -0.005 nan 8.300 nan 0.000 0.479 205 L N -0.393 120.595 121.223 -0.391 0.000 2.551 205 L HA -0.084 4.253 4.340 -0.004 0.000 0.228 205 L C 1.999 178.323 176.870 -0.909 0.000 1.153 205 L CA 0.752 55.176 54.840 -0.692 0.000 0.851 205 L CB -0.544 41.416 42.059 -0.166 0.000 0.959 205 L HN 0.091 nan 8.230 nan 0.000 0.451 206 K N -1.198 118.686 120.400 -0.860 0.000 2.214 206 K HA 0.075 4.393 4.320 -0.004 0.000 0.201 206 K C 1.617 177.597 176.600 -1.033 0.000 1.049 206 K CA 0.524 56.268 56.287 -0.905 0.000 0.978 206 K CB 0.274 32.134 32.500 -1.067 0.000 0.842 206 K HN 0.305 nan 8.250 nan 0.000 0.474 207 H N -1.653 116.951 119.070 -0.776 0.000 2.885 207 H HA 0.117 4.671 4.556 -0.004 0.000 0.260 207 H C -0.338 174.728 175.328 -0.436 0.000 0.985 207 H CA 0.127 55.845 56.048 -0.550 0.000 1.210 207 H CB 0.576 29.954 29.762 -0.640 0.000 1.466 207 H HN 0.103 nan 8.280 nan 0.000 0.493 208 Y N 1.368 121.310 120.300 -0.597 0.000 3.589 208 Y HA -0.255 4.293 4.550 -0.003 0.000 0.218 208 Y C 0.340 175.875 175.900 -0.608 0.000 1.234 208 Y CA 0.586 58.069 58.100 -1.027 0.000 1.576 208 Y CB -2.217 35.897 38.460 -0.577 0.000 1.487 208 Y HN 0.233 nan 8.280 nan 0.000 0.616 209 S N -2.854 112.714 115.700 -0.219 0.000 2.579 209 S HA 0.832 5.300 4.470 -0.004 0.000 0.272 209 S C -0.549 174.338 174.600 0.477 0.000 1.141 209 S CA -0.876 57.461 58.200 0.228 0.000 0.843 209 S CB 2.097 65.406 63.200 0.181 0.000 1.122 209 S HN 0.128 nan 8.310 nan 0.000 0.468 210 V N 2.364 122.535 119.914 0.429 0.000 2.614 210 V HA 0.296 4.414 4.120 -0.004 0.000 0.291 210 V C 0.304 176.477 176.094 0.132 0.000 1.049 210 V CA -0.608 61.884 62.300 0.320 0.000 1.038 210 V CB 0.891 32.819 31.823 0.175 0.000 0.980 210 V HN 0.842 nan 8.190 nan 0.000 0.481 211 L N 5.109 126.329 121.223 -0.005 0.000 2.416 211 L HA 0.277 4.614 4.340 -0.004 0.000 0.272 211 L C 0.440 177.170 176.870 -0.233 0.000 1.161 211 L CA 0.488 55.086 54.840 -0.405 0.000 0.845 211 L CB 0.355 42.152 42.059 -0.437 0.000 1.119 211 L HN 0.599 nan 8.230 nan 0.000 0.464 212 E N 4.898 124.942 120.200 -0.260 0.000 2.223 212 E HA 0.171 4.518 4.350 -0.004 0.000 0.282 212 E C -0.498 176.008 176.600 -0.157 0.000 1.046 212 E CA -0.030 56.275 56.400 -0.158 0.000 0.857 212 E CB 0.622 30.246 29.700 -0.127 0.000 1.055 212 E HN 0.675 nan 8.360 nan 0.000 0.409 213 E N 0.000 120.128 120.200 -0.120 0.000 2.725 213 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 213 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 213 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440