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 1j3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMEQVCDVFD IYAICACCKV ESKNEGKKNE VFNNYTFRGL GNKGVLPWKC DATA SEQUENCE NSLDMKYFRA VTTYVNESKY EKLKYKRCKY LNKETXXXXX XXXXXKKLQN DATA SEQUENCE VVVMGRTNWE SIPKKFKPLS NRINVILSRT LKKEDFDEDV YIINKVEDLI DATA SEQUENCE VLLGKLNYYK CFIIGGSVVY QEFLEKKLIK KIYFTRINST YECDVFFPEI DATA SEQUENCE NENEYQIISV SDVYTSNNTT LDFIIYKKTN N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 M N 0.224 119.833 119.600 0.014 0.000 2.152 2 M HA 0.544 5.024 4.480 -0.000 0.000 0.354 2 M C -1.148 175.171 176.300 0.032 0.000 1.173 2 M CA -0.250 55.066 55.300 0.027 0.000 1.110 2 M CB 0.179 32.791 32.600 0.021 0.000 1.366 2 M HN 0.694 nan 8.290 nan 0.000 0.415 3 E N 2.216 122.450 120.200 0.057 0.000 2.415 3 E HA 0.055 4.405 4.350 -0.000 0.000 0.260 3 E C -0.622 175.990 176.600 0.020 0.000 1.016 3 E CA -0.080 56.340 56.400 0.034 0.000 0.924 3 E CB 0.355 30.108 29.700 0.089 0.000 0.961 3 E HN 0.549 nan 8.360 nan 0.000 0.459 4 Q N 2.804 122.577 119.800 -0.044 0.000 2.274 4 Q HA 0.095 4.435 4.340 -0.000 0.000 0.256 4 Q C 0.511 176.447 176.000 -0.105 0.000 0.927 4 Q CA -0.155 55.626 55.803 -0.036 0.000 0.939 4 Q CB 1.555 30.280 28.738 -0.022 0.000 1.201 4 Q HN 0.533 nan 8.270 nan 0.000 0.426 5 V N 3.257 123.138 119.914 -0.055 0.000 2.277 5 V HA -0.435 3.685 4.120 -0.000 0.000 0.253 5 V C 2.114 178.224 176.094 0.027 0.000 1.067 5 V CA 2.428 64.725 62.300 -0.005 0.000 1.047 5 V CB -1.144 30.757 31.823 0.131 0.000 0.649 5 V HN 1.090 nan 8.190 nan 0.000 0.447 6 C N -0.335 118.974 119.300 0.014 0.000 2.410 6 C HA -0.172 4.288 4.460 -0.000 0.000 0.281 6 C C 2.216 177.139 174.990 -0.110 0.000 1.318 6 C CA 1.037 60.046 59.018 -0.015 0.000 1.776 6 C CB -1.207 26.539 27.740 0.010 0.000 1.942 6 C HN 0.605 nan 8.230 nan 0.000 0.508 7 D N 0.968 121.287 120.400 -0.135 0.000 2.149 7 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 7 D C 2.518 178.664 176.300 -0.256 0.000 0.967 7 D CA 1.376 55.274 54.000 -0.170 0.000 0.848 7 D CB -0.169 40.550 40.800 -0.134 0.000 0.998 7 D HN 0.462 nan 8.370 nan 0.000 0.474 8 V N 0.788 120.455 119.914 -0.412 0.000 2.295 8 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 8 V C 1.841 177.525 176.094 -0.683 0.000 1.049 8 V CA 1.409 63.295 62.300 -0.689 0.000 1.024 8 V CB -0.528 30.533 31.823 -1.270 0.000 0.648 8 V HN 0.083 nan 8.190 nan 0.000 0.447 9 F N -0.540 119.310 119.950 -0.168 0.000 2.765 9 F HA 0.258 4.785 4.527 -0.000 0.000 0.302 9 F C 0.768 176.542 175.800 -0.043 0.000 1.111 9 F CA -0.572 57.406 58.000 -0.037 0.000 1.359 9 F CB -0.539 38.459 39.000 -0.003 0.000 1.097 9 F HN 0.154 nan 8.300 nan 0.000 0.577 10 D N 1.984 122.332 120.400 -0.087 0.000 2.904 10 D HA -0.215 4.425 4.640 -0.000 0.000 0.231 10 D C -0.154 175.864 176.300 -0.469 0.000 1.185 10 D CA 0.586 54.391 54.000 -0.325 0.000 0.783 10 D CB -0.977 39.751 40.800 -0.119 0.000 0.961 10 D HN 0.275 nan 8.370 nan 0.000 0.409 11 I N 1.294 121.603 120.570 -0.435 0.000 2.304 11 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 11 I C 0.298 176.159 176.117 -0.427 0.000 1.018 11 I CA -0.412 60.706 61.300 -0.304 0.000 1.260 11 I CB 0.467 38.413 38.000 -0.088 0.000 1.390 11 I HN -0.033 nan 8.210 nan 0.000 0.475 12 Y N 4.341 124.602 120.300 -0.065 0.000 2.598 12 Y HA 0.761 5.311 4.550 0.000 0.000 0.340 12 Y C 0.234 176.282 175.900 0.247 0.000 1.038 12 Y CA -0.979 57.194 58.100 0.122 0.000 1.100 12 Y CB 1.794 40.350 38.460 0.159 0.000 1.281 12 Y HN 0.539 nan 8.280 nan 0.000 0.488 13 A N 1.956 125.111 122.820 0.559 0.000 2.365 13 A HA 0.829 5.149 4.320 -0.000 0.000 0.318 13 A C -1.565 176.396 177.584 0.629 0.000 1.091 13 A CA -0.747 51.614 52.037 0.540 0.000 0.763 13 A CB 1.145 20.423 19.000 0.463 0.000 1.248 13 A HN 0.771 nan 8.150 nan 0.000 0.442 14 I N 2.003 122.940 120.570 0.613 0.000 2.607 14 I HA 0.629 4.799 4.170 -0.000 0.000 0.290 14 I C -0.614 175.761 176.117 0.429 0.000 1.129 14 I CA -0.378 61.233 61.300 0.519 0.000 1.042 14 I CB 1.414 39.678 38.000 0.439 0.000 1.242 14 I HN 1.102 nan 8.210 nan 0.000 0.421 15 C N 4.506 123.909 119.300 0.172 0.000 3.340 15 C HA 1.020 5.480 4.460 -0.000 0.000 0.333 15 C C -0.704 174.171 174.990 -0.191 0.000 1.464 15 C CA -0.376 58.632 59.018 -0.017 0.000 1.337 15 C CB 1.041 28.517 27.740 -0.439 0.000 1.740 15 C HN 1.033 nan 8.230 nan 0.000 0.450 16 A N -0.117 122.594 122.820 -0.181 0.000 2.398 16 A HA 0.857 5.177 4.320 -0.000 0.000 0.301 16 A C -0.960 176.549 177.584 -0.125 0.000 1.041 16 A CA -0.314 51.633 52.037 -0.150 0.000 0.711 16 A CB 0.964 20.062 19.000 0.164 0.000 1.240 16 A HN 1.408 nan 8.150 nan 0.000 0.420 17 C N 1.674 120.814 119.300 -0.266 0.000 2.608 17 C HA 0.717 5.177 4.460 -0.000 0.000 0.325 17 C C 0.576 175.665 174.990 0.165 0.000 1.147 17 C CA -0.989 58.041 59.018 0.021 0.000 1.359 17 C CB 0.170 27.876 27.740 -0.056 0.000 1.912 17 C HN 1.164 nan 8.230 nan 0.000 0.466 18 C N 1.656 121.150 119.300 0.324 0.000 2.547 18 C HA 0.745 5.205 4.460 -0.000 0.000 0.411 18 C C -0.200 174.984 174.990 0.323 0.000 1.424 18 C CA -0.929 58.288 59.018 0.332 0.000 1.848 18 C CB 0.249 28.278 27.740 0.482 0.000 2.062 18 C HN 0.875 nan 8.230 nan 0.000 0.504 19 K N 0.760 121.295 120.400 0.225 0.000 2.174 19 K HA 0.572 4.892 4.320 -0.000 0.000 0.275 19 K C -0.544 176.137 176.600 0.135 0.000 1.015 19 K CA -0.318 55.997 56.287 0.047 0.000 0.933 19 K CB 1.324 33.783 32.500 -0.068 0.000 1.025 19 K HN 0.523 nan 8.250 nan 0.000 0.463 20 V N 2.120 122.084 119.914 0.083 0.000 2.834 20 V HA 0.032 4.152 4.120 -0.000 0.000 0.301 20 V C 0.433 176.574 176.094 0.078 0.000 1.066 20 V CA -0.408 61.971 62.300 0.131 0.000 1.052 20 V CB 1.168 33.032 31.823 0.069 0.000 1.021 20 V HN 0.712 nan 8.190 nan 0.000 0.480 21 E N 2.118 122.384 120.200 0.110 0.000 2.104 21 E HA 0.188 4.538 4.350 -0.000 0.000 0.278 21 E C 0.105 176.728 176.600 0.038 0.000 1.127 21 E CA -0.145 56.296 56.400 0.067 0.000 0.897 21 E CB 0.655 30.404 29.700 0.082 0.000 1.043 21 E HN 0.816 nan 8.360 nan 0.000 0.410 22 S N 3.528 119.234 115.700 0.010 0.000 2.617 22 S HA 0.177 4.647 4.470 -0.000 0.000 0.269 22 S C 0.148 174.746 174.600 -0.004 0.000 1.292 22 S CA -0.876 57.319 58.200 -0.009 0.000 1.010 22 S CB 0.976 64.159 63.200 -0.029 0.000 0.944 22 S HN 0.416 nan 8.310 nan 0.000 0.536 23 K N 2.118 122.512 120.400 -0.010 0.000 2.333 23 K HA 0.137 4.457 4.320 -0.000 0.000 0.241 23 K C -0.358 176.233 176.600 -0.016 0.000 1.193 23 K CA -0.654 55.630 56.287 -0.006 0.000 1.142 23 K CB -0.844 31.653 32.500 -0.005 0.000 1.731 23 K HN 0.689 nan 8.250 nan 0.000 0.344 24 N N 1.834 120.524 118.700 -0.017 0.000 2.374 24 N HA -0.118 4.622 4.740 -0.000 0.000 0.269 24 N C -0.147 175.350 175.510 -0.022 0.000 1.310 24 N CA 0.433 53.468 53.050 -0.026 0.000 0.877 24 N CB 0.695 39.169 38.487 -0.022 0.000 1.096 24 N HN 0.469 nan 8.380 nan 0.000 0.484 25 E N 1.159 121.342 120.200 -0.028 0.000 2.489 25 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 25 E C 0.322 176.909 176.600 -0.022 0.000 1.057 25 E CA 0.203 56.589 56.400 -0.023 0.000 0.866 25 E CB -0.094 29.590 29.700 -0.026 0.000 0.916 25 E HN 0.932 nan 8.360 nan 0.000 0.500 26 G N 2.364 111.149 108.800 -0.024 0.000 2.245 26 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.130 26 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.130 26 G C -0.300 174.584 174.900 -0.026 0.000 1.040 26 G CA -0.184 44.904 45.100 -0.021 0.000 0.713 26 G HN 0.177 nan 8.290 nan 0.000 0.488 27 K N -0.522 119.857 120.400 -0.035 0.000 2.895 27 K HA 0.612 4.932 4.320 -0.000 0.000 0.191 27 K C 0.021 176.590 176.600 -0.052 0.000 1.117 27 K CA -1.081 55.179 56.287 -0.044 0.000 0.988 27 K CB 1.210 33.675 32.500 -0.058 0.000 1.181 27 K HN -0.081 nan 8.250 nan 0.000 0.598 28 K N 1.508 121.888 120.400 -0.034 0.000 3.006 28 K HA 0.211 4.531 4.320 -0.000 0.000 0.265 28 K C -0.545 176.038 176.600 -0.028 0.000 1.279 28 K CA -0.292 55.977 56.287 -0.030 0.000 1.229 28 K CB -0.431 32.065 32.500 -0.007 0.000 1.555 28 K HN 0.453 nan 8.250 nan 0.000 0.300 29 N N 0.725 119.390 118.700 -0.059 0.000 2.622 29 N HA 0.001 4.741 4.740 -0.000 0.000 0.304 29 N C -0.734 174.699 175.510 -0.128 0.000 1.844 29 N CA -0.203 52.812 53.050 -0.059 0.000 0.886 29 N CB 0.536 38.999 38.487 -0.040 0.000 1.366 29 N HN 0.345 nan 8.380 nan 0.000 0.491 30 E N 0.197 120.268 120.200 -0.216 0.000 2.415 30 E HA 0.130 4.480 4.350 -0.000 0.000 0.262 30 E C -0.394 175.853 176.600 -0.589 0.000 1.038 30 E CA -0.012 56.133 56.400 -0.427 0.000 0.921 30 E CB 0.966 30.305 29.700 -0.601 0.000 0.950 30 E HN -0.097 nan 8.360 nan 0.000 0.438 31 V N 4.217 123.814 119.914 -0.528 0.000 2.617 31 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 31 V C -0.527 175.247 176.094 -0.534 0.000 1.048 31 V CA -0.321 61.758 62.300 -0.368 0.000 0.964 31 V CB 0.868 32.594 31.823 -0.162 0.000 1.004 31 V HN 0.493 nan 8.190 nan 0.000 0.466 32 F N 2.456 122.405 119.950 -0.002 0.000 2.576 32 F HA 0.699 5.226 4.527 0.000 0.000 0.313 32 F C 0.082 175.900 175.800 0.029 0.000 1.078 32 F CA -0.684 57.312 58.000 -0.006 0.000 0.921 32 F CB 2.187 41.181 39.000 -0.010 0.000 1.232 32 F HN 0.727 nan 8.300 nan 0.000 0.459 33 N N -1.144 117.716 118.700 0.266 0.000 3.308 33 N HA 0.271 5.011 4.740 -0.000 0.000 0.276 33 N C -0.435 175.220 175.510 0.241 0.000 1.533 33 N CA -0.869 52.306 53.050 0.209 0.000 0.878 33 N CB 0.368 38.956 38.487 0.168 0.000 1.566 33 N HN 0.202 nan 8.380 nan 0.000 0.546 34 N N -0.953 117.885 118.700 0.230 0.000 2.289 34 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 34 N C 0.666 176.360 175.510 0.307 0.000 1.016 34 N CA 1.013 54.219 53.050 0.259 0.000 0.872 34 N CB -0.418 38.182 38.487 0.189 0.000 0.973 34 N HN 0.524 nan 8.380 nan 0.000 0.433 35 Y N 2.100 122.485 120.300 0.142 0.000 2.574 35 Y HA -0.043 4.507 4.550 -0.000 0.000 0.294 35 Y C 1.963 177.929 175.900 0.110 0.000 1.142 35 Y CA 0.762 58.943 58.100 0.135 0.000 1.314 35 Y CB -0.375 38.138 38.460 0.087 0.000 0.991 35 Y HN -0.028 nan 8.280 nan 0.000 0.555 36 T N 0.166 114.734 114.554 0.024 0.000 2.881 36 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 36 T C 0.065 174.517 174.700 -0.412 0.000 1.068 36 T CA 1.032 63.003 62.100 -0.215 0.000 1.131 36 T CB -0.478 68.227 68.868 -0.273 0.000 0.871 36 T HN 0.087 nan 8.240 nan 0.000 0.479 37 F N 2.257 122.256 119.950 0.083 0.000 2.329 37 F HA 0.374 4.901 4.527 0.000 0.000 0.362 37 F C 1.267 177.205 175.800 0.229 0.000 1.113 37 F CA -0.935 57.167 58.000 0.170 0.000 1.212 37 F CB 0.330 39.493 39.000 0.273 0.000 1.509 37 F HN 0.034 nan 8.300 nan 0.000 0.546 38 R N 0.064 120.693 120.500 0.215 0.000 2.541 38 R HA 0.323 4.663 4.340 -0.000 0.000 0.332 38 R C 0.584 177.126 176.300 0.403 0.000 0.951 38 R CA -0.271 55.978 56.100 0.249 0.000 1.136 38 R CB 0.233 30.424 30.300 -0.182 0.000 1.449 38 R HN 0.521 nan 8.270 nan 0.000 0.531 39 G N 1.331 110.365 108.800 0.390 0.000 2.360 39 G HA2 0.339 4.299 3.960 -0.000 0.000 0.279 39 G HA3 0.339 4.299 3.960 -0.000 0.000 0.279 39 G C 0.274 175.351 174.900 0.294 0.000 1.189 39 G CA -0.511 44.834 45.100 0.408 0.000 0.941 39 G HN 0.102 nan 8.290 nan 0.000 0.445 40 L N 2.258 123.572 121.223 0.151 0.000 2.269 40 L HA 0.380 4.720 4.340 -0.000 0.000 0.200 40 L C 1.476 178.296 176.870 -0.083 0.000 1.069 40 L CA 0.796 55.700 54.840 0.106 0.000 0.804 40 L CB 0.217 42.382 42.059 0.177 0.000 0.987 40 L HN 0.648 nan 8.230 nan 0.000 0.468 41 G N -1.067 107.633 108.800 -0.166 0.000 2.660 41 G HA2 0.392 4.352 3.960 -0.000 0.000 0.290 41 G HA3 0.392 4.352 3.960 -0.000 0.000 0.290 41 G C -2.060 172.704 174.900 -0.226 0.000 1.432 41 G CA -0.364 44.595 45.100 -0.235 0.000 0.807 41 G HN -0.048 nan 8.290 nan 0.000 0.485 42 N N -0.418 118.160 118.700 -0.203 0.000 2.454 42 N HA 0.347 5.087 4.740 -0.000 0.000 0.291 42 N C -0.343 175.096 175.510 -0.118 0.000 1.079 42 N CA -0.634 52.330 53.050 -0.143 0.000 0.893 42 N CB 1.176 39.605 38.487 -0.097 0.000 1.512 42 N HN 0.630 nan 8.380 nan 0.000 0.497 43 K N 2.789 123.135 120.400 -0.090 0.000 3.278 43 K HA -0.211 4.109 4.320 -0.000 0.000 0.270 43 K C 0.755 177.308 176.600 -0.077 0.000 0.955 43 K CA 0.867 57.113 56.287 -0.068 0.000 0.723 43 K CB -1.669 30.801 32.500 -0.050 0.000 1.382 43 K HN 1.045 nan 8.250 nan 0.000 0.461 44 G N -1.855 106.893 108.800 -0.085 0.000 2.245 44 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 44 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 44 G C 0.288 175.119 174.900 -0.114 0.000 0.985 44 G CA 0.510 45.561 45.100 -0.083 0.000 0.625 44 G HN 0.963 nan 8.290 nan 0.000 0.536 45 V N -2.551 117.272 119.914 -0.152 0.000 3.119 45 V HA 0.842 4.962 4.120 -0.000 0.000 0.311 45 V C 0.898 176.799 176.094 -0.322 0.000 1.259 45 V CA -1.629 60.547 62.300 -0.208 0.000 1.067 45 V CB 1.397 33.108 31.823 -0.186 0.000 1.123 45 V HN 0.372 nan 8.190 nan 0.000 0.463 46 L N 1.091 122.038 121.223 -0.460 0.000 2.416 46 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 46 L C -1.534 174.840 176.870 -0.827 0.000 1.161 46 L CA -1.147 53.191 54.840 -0.837 0.000 0.845 46 L CB 0.786 42.154 42.059 -1.151 0.000 1.119 46 L HN 0.505 nan 8.230 nan 0.000 0.464 47 P HA -0.164 nan 4.420 nan 0.000 0.219 47 P C 0.542 177.568 177.300 -0.457 0.000 1.146 47 P CA 1.408 64.258 63.100 -0.418 0.000 0.808 47 P CB 0.037 31.667 31.700 -0.118 0.000 0.779 48 W N -3.107 117.851 121.300 -0.571 0.000 3.102 48 W HA 0.561 5.221 4.660 0.000 0.000 0.401 48 W C 0.653 176.999 176.519 -0.289 0.000 1.070 48 W CA -0.509 56.394 57.345 -0.737 0.000 1.921 48 W CB -0.410 28.428 29.460 -1.036 0.000 1.118 48 W HN -0.266 nan 8.180 nan 0.000 0.647 49 K N 0.040 120.212 120.400 -0.379 0.000 10.798 49 K HA -0.321 3.999 4.320 -0.000 0.000 0.503 49 K C 0.124 176.627 176.600 -0.161 0.000 0.503 49 K CA 2.425 58.597 56.287 -0.192 0.000 1.825 49 K CB -1.963 30.520 32.500 -0.029 0.000 0.782 49 K HN 0.577 nan 8.250 nan 0.000 1.210 50 C N 0.467 119.796 119.300 0.048 0.000 3.086 50 C HA 0.803 5.263 4.460 -0.000 0.000 0.311 50 C C -1.673 173.479 174.990 0.269 0.000 1.260 50 C CA -0.364 58.731 59.018 0.129 0.000 1.426 50 C CB 2.103 29.880 27.740 0.063 0.000 1.826 50 C HN 0.584 nan 8.230 nan 0.000 0.474 51 N N 1.786 120.625 118.700 0.232 0.000 2.621 51 N HA 0.186 4.926 4.740 -0.000 0.000 0.271 51 N C 0.890 176.450 175.510 0.084 0.000 1.181 51 N CA 0.453 53.579 53.050 0.128 0.000 0.805 51 N CB 2.139 40.638 38.487 0.021 0.000 1.351 51 N HN 0.993 nan 8.380 nan 0.000 0.539 52 S N 2.690 118.424 115.700 0.057 0.000 2.387 52 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 52 S C 1.836 176.455 174.600 0.032 0.000 1.035 52 S CA 0.744 58.967 58.200 0.038 0.000 1.014 52 S CB -0.138 63.081 63.200 0.031 0.000 0.836 52 S HN 0.489 nan 8.310 nan 0.000 0.466 53 L N 2.459 123.697 121.223 0.026 0.000 2.027 53 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 53 L C 2.208 179.139 176.870 0.101 0.000 1.074 53 L CA 2.328 57.179 54.840 0.018 0.000 0.745 53 L CB -0.936 41.110 42.059 -0.021 0.000 0.898 53 L HN 0.349 nan 8.230 nan 0.000 0.433 54 D N -1.142 119.340 120.400 0.136 0.000 2.144 54 D HA -0.297 4.343 4.640 -0.000 0.000 0.199 54 D C 2.259 178.696 176.300 0.229 0.000 0.984 54 D CA 1.718 55.869 54.000 0.250 0.000 0.834 54 D CB -0.079 40.812 40.800 0.152 0.000 0.955 54 D HN 0.369 nan 8.370 nan 0.000 0.465 55 M N 0.041 119.723 119.600 0.136 0.000 2.080 55 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 55 M C 2.150 178.508 176.300 0.097 0.000 1.068 55 M CA 1.702 57.062 55.300 0.099 0.000 1.109 55 M CB -0.117 32.495 32.600 0.019 0.000 1.342 55 M HN -0.079 nan 8.290 nan 0.000 0.405 56 K N -1.111 119.316 120.400 0.046 0.000 2.103 56 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 56 K C 1.957 178.531 176.600 -0.043 0.000 1.048 56 K CA 1.808 58.089 56.287 -0.011 0.000 0.930 56 K CB -0.401 32.082 32.500 -0.028 0.000 0.716 56 K HN 0.463 nan 8.250 nan 0.000 0.444 57 Y N 0.293 120.495 120.300 -0.164 0.000 2.163 57 Y HA -0.199 4.350 4.550 -0.000 0.000 0.288 57 Y C 1.899 177.662 175.900 -0.228 0.000 1.136 57 Y CA 1.683 59.592 58.100 -0.319 0.000 1.147 57 Y CB -0.514 37.597 38.460 -0.581 0.000 0.987 57 Y HN 0.151 nan 8.280 nan 0.000 0.509 58 F N 1.104 120.963 119.950 -0.150 0.000 2.095 58 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 58 F C 2.646 178.255 175.800 -0.319 0.000 1.104 58 F CA 2.289 60.153 58.000 -0.226 0.000 1.232 58 F CB -0.584 38.373 39.000 -0.071 0.000 0.987 58 F HN -0.006 nan 8.300 nan 0.000 0.475 59 R N 0.290 120.622 120.500 -0.280 0.000 2.075 59 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 59 R C 2.395 178.451 176.300 -0.406 0.000 1.126 59 R CA 1.303 57.186 56.100 -0.361 0.000 0.963 59 R CB -0.675 29.537 30.300 -0.147 0.000 0.858 59 R HN 0.379 nan 8.270 nan 0.000 0.435 60 A N 0.256 122.852 122.820 -0.373 0.000 1.877 60 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 60 A C 2.255 179.570 177.584 -0.449 0.000 1.186 60 A CA 1.706 53.535 52.037 -0.347 0.000 0.620 60 A CB -0.605 18.194 19.000 -0.335 0.000 0.822 60 A HN 0.230 nan 8.150 nan 0.000 0.443 61 V N 0.546 120.029 119.914 -0.720 0.000 2.307 61 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 61 V C 2.944 178.510 176.094 -0.880 0.000 1.045 61 V CA 2.423 64.223 62.300 -0.833 0.000 1.024 61 V CB -1.458 29.666 31.823 -1.164 0.000 0.651 61 V HN 0.828 nan 8.190 nan 0.000 0.449 62 T N -1.776 112.145 114.554 -1.055 0.000 3.072 62 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 62 T C 1.550 176.030 174.700 -0.366 0.000 1.127 62 T CA 1.586 63.119 62.100 -0.945 0.000 1.107 62 T CB -0.435 67.814 68.868 -1.032 0.000 0.910 62 T HN 0.641 nan 8.240 nan 0.000 0.513 63 T N -2.653 111.724 114.554 -0.296 0.000 2.990 63 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 63 T C 0.378 175.026 174.700 -0.086 0.000 1.041 63 T CA -0.692 61.324 62.100 -0.141 0.000 1.010 63 T CB -0.642 68.144 68.868 -0.137 0.000 1.003 63 T HN 0.402 nan 8.240 nan 0.000 0.499 64 Y N 3.668 123.861 120.300 -0.178 0.000 2.526 64 Y HA 0.429 4.979 4.550 -0.000 0.000 0.330 64 Y C -0.155 175.666 175.900 -0.131 0.000 1.156 64 Y CA -0.716 57.292 58.100 -0.153 0.000 1.419 64 Y CB 0.584 38.943 38.460 -0.168 0.000 1.250 64 Y HN 0.272 nan 8.280 nan 0.000 0.540 65 V N 4.153 123.323 119.914 -1.240 0.000 3.049 65 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 65 V C -1.539 173.626 176.094 -1.547 0.000 1.148 65 V CA -1.052 60.391 62.300 -1.429 0.000 0.990 65 V CB 2.195 33.541 31.823 -0.795 0.000 1.039 65 V HN 0.842 nan 8.190 nan 0.000 0.430 66 N N 1.937 119.720 118.700 -1.528 0.000 2.573 66 N HA 0.382 5.122 4.740 -0.000 0.000 0.262 66 N C 0.583 175.868 175.510 -0.376 0.000 1.029 66 N CA -0.204 52.450 53.050 -0.660 0.000 0.882 66 N CB 1.853 40.198 38.487 -0.237 0.000 1.204 66 N HN 0.885 nan 8.380 nan 0.000 0.519 67 E N 0.672 120.717 120.200 -0.259 0.000 2.160 67 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 67 E C 1.380 178.002 176.600 0.036 0.000 0.991 67 E CA 1.437 57.785 56.400 -0.087 0.000 0.810 67 E CB 0.176 29.817 29.700 -0.097 0.000 0.742 67 E HN 0.729 nan 8.360 nan 0.000 0.466 68 S N 0.846 116.555 115.700 0.015 0.000 2.474 68 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 68 S C 1.618 176.270 174.600 0.087 0.000 0.997 68 S CA 0.786 59.014 58.200 0.048 0.000 0.949 68 S CB -0.014 63.205 63.200 0.031 0.000 0.766 68 S HN 0.119 nan 8.310 nan 0.000 0.517 69 K N -0.820 119.661 120.400 0.134 0.000 2.374 69 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 69 K C 1.265 178.006 176.600 0.235 0.000 1.023 69 K CA -0.012 56.386 56.287 0.186 0.000 1.103 69 K CB -0.091 32.569 32.500 0.267 0.000 0.848 69 K HN 0.387 nan 8.250 nan 0.000 0.528 70 Y N 2.585 122.957 120.300 0.120 0.000 2.109 70 Y HA -0.170 4.380 4.550 -0.000 0.000 0.285 70 Y C 1.821 177.748 175.900 0.045 0.000 1.131 70 Y CA 1.525 59.685 58.100 0.099 0.000 1.121 70 Y CB -0.079 38.423 38.460 0.069 0.000 0.987 70 Y HN 0.035 nan 8.280 nan 0.000 0.495 71 E N 0.143 120.283 120.200 -0.100 0.000 2.169 71 E HA -0.326 4.024 4.350 -0.000 0.000 0.202 71 E C 2.236 178.750 176.600 -0.143 0.000 1.016 71 E CA 1.718 58.015 56.400 -0.171 0.000 0.817 71 E CB -0.205 29.473 29.700 -0.036 0.000 0.736 71 E HN 0.421 nan 8.360 nan 0.000 0.462 72 K N 0.842 121.200 120.400 -0.070 0.000 2.057 72 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 72 K C 2.096 178.658 176.600 -0.064 0.000 1.050 72 K CA 0.937 57.214 56.287 -0.017 0.000 0.935 72 K CB -0.021 32.487 32.500 0.013 0.000 0.715 72 K HN 0.128 nan 8.250 nan 0.000 0.439 73 L N 0.861 121.984 121.223 -0.166 0.000 2.109 73 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 73 L C 2.723 179.401 176.870 -0.320 0.000 1.086 73 L CA 1.063 55.764 54.840 -0.232 0.000 0.760 73 L CB -0.425 41.496 42.059 -0.231 0.000 0.910 73 L HN 0.228 nan 8.230 nan 0.000 0.437 74 K N 0.075 120.184 120.400 -0.486 0.000 1.985 74 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 74 K C 2.385 178.888 176.600 -0.162 0.000 1.047 74 K CA 1.846 57.882 56.287 -0.418 0.000 0.932 74 K CB -0.371 31.808 32.500 -0.536 0.000 0.716 74 K HN 0.108 nan 8.250 nan 0.000 0.439 75 Y N 2.105 122.289 120.300 -0.194 0.000 2.151 75 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 75 Y C 2.216 178.057 175.900 -0.098 0.000 1.166 75 Y CA 2.113 60.144 58.100 -0.115 0.000 1.163 75 Y CB -0.240 38.164 38.460 -0.093 0.000 0.974 75 Y HN 0.045 nan 8.280 nan 0.000 0.511 76 K N 0.513 120.727 120.400 -0.310 0.000 2.002 76 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 76 K C 2.229 178.638 176.600 -0.318 0.000 1.048 76 K CA 1.793 57.863 56.287 -0.362 0.000 0.930 76 K CB -0.259 32.105 32.500 -0.227 0.000 0.714 76 K HN 0.343 nan 8.250 nan 0.000 0.438 77 R N -0.008 120.325 120.500 -0.278 0.000 2.081 77 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 77 R C 2.638 178.884 176.300 -0.090 0.000 1.131 77 R CA 1.650 57.596 56.100 -0.257 0.000 0.960 77 R CB -0.523 29.676 30.300 -0.169 0.000 0.856 77 R HN 0.296 nan 8.270 nan 0.000 0.436 78 C N 0.642 119.882 119.300 -0.100 0.000 2.440 78 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 78 C C 2.586 177.514 174.990 -0.103 0.000 1.295 78 C CA 0.514 59.501 59.018 -0.051 0.000 1.738 78 C CB -0.560 27.160 27.740 -0.033 0.000 1.987 78 C HN 0.481 nan 8.230 nan 0.000 0.492 79 K N -0.303 119.943 120.400 -0.256 0.000 2.057 79 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 79 K C 2.050 178.568 176.600 -0.137 0.000 1.049 79 K CA 1.724 57.839 56.287 -0.288 0.000 0.931 79 K CB -0.469 31.682 32.500 -0.582 0.000 0.714 79 K HN 0.624 nan 8.250 nan 0.000 0.440 80 Y N 1.116 121.280 120.300 -0.227 0.000 2.274 80 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 80 Y C 1.403 177.254 175.900 -0.082 0.000 1.145 80 Y CA 1.360 59.361 58.100 -0.165 0.000 1.203 80 Y CB 0.079 38.398 38.460 -0.234 0.000 0.984 80 Y HN 0.018 nan 8.280 nan 0.000 0.533 81 L N 0.578 121.786 121.223 -0.025 0.000 2.591 81 L HA -0.003 4.337 4.340 -0.000 0.000 0.228 81 L C 0.450 177.272 176.870 -0.080 0.000 1.133 81 L CA 0.460 55.273 54.840 -0.045 0.000 0.880 81 L CB -0.359 41.774 42.059 0.124 0.000 1.033 81 L HN 0.269 nan 8.230 nan 0.000 0.450 82 N N 0.215 118.857 118.700 -0.096 0.000 2.800 82 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 82 N C 0.141 175.631 175.510 -0.032 0.000 1.078 82 N CA 0.947 53.953 53.050 -0.073 0.000 0.804 82 N CB -0.945 37.494 38.487 -0.080 0.000 1.135 82 N HN 0.334 nan 8.380 nan 0.000 0.565 83 K N 1.308 121.697 120.400 -0.017 0.000 2.266 83 K HA 0.297 4.617 4.320 -0.000 0.000 0.274 83 K C 0.093 176.701 176.600 0.014 0.000 1.090 83 K CA 0.095 56.387 56.287 0.008 0.000 0.925 83 K CB 0.823 33.341 32.500 0.030 0.000 1.225 83 K HN 0.151 nan 8.250 nan 0.000 0.458 84 E N 0.791 121.006 120.200 0.025 0.000 2.428 84 E HA 0.524 4.874 4.350 -0.000 0.000 0.259 84 E C -0.648 175.981 176.600 0.048 0.000 0.930 84 E CA -0.935 55.495 56.400 0.049 0.000 0.823 84 E CB 2.271 32.012 29.700 0.068 0.000 1.403 84 E HN 0.346 nan 8.360 nan 0.000 0.415 97 K N 1.992 122.371 120.400 -0.035 0.000 2.218 97 K HA 0.223 4.543 4.320 -0.000 0.000 0.276 97 K C -0.234 176.315 176.600 -0.086 0.000 1.022 97 K CA -0.570 55.680 56.287 -0.062 0.000 0.946 97 K CB 0.630 33.096 32.500 -0.057 0.000 1.000 97 K HN -0.085 nan 8.250 nan 0.000 0.468 98 L N 3.540 124.678 121.223 -0.141 0.000 2.453 98 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 98 L C -0.583 176.211 176.870 -0.127 0.000 1.182 98 L CA 1.116 55.839 54.840 -0.196 0.000 0.858 98 L CB 0.564 42.437 42.059 -0.310 0.000 1.120 98 L HN 0.734 nan 8.230 nan 0.000 0.474 99 Q N 2.938 122.705 119.800 -0.056 0.000 2.544 99 Q HA 0.487 4.827 4.340 -0.000 0.000 0.291 99 Q C -1.098 174.985 176.000 0.139 0.000 1.068 99 Q CA -1.074 54.742 55.803 0.021 0.000 0.785 99 Q CB 1.902 30.663 28.738 0.037 0.000 1.481 99 Q HN 0.615 nan 8.270 nan 0.000 0.430 100 N N -0.281 118.524 118.700 0.174 0.000 2.476 100 N HA 0.511 5.251 4.740 -0.000 0.000 0.276 100 N C -1.063 174.569 175.510 0.202 0.000 1.204 100 N CA -0.287 52.938 53.050 0.290 0.000 0.974 100 N CB 1.525 40.243 38.487 0.385 0.000 1.204 100 N HN 0.174 nan 8.380 nan 0.000 0.543 101 V N 0.690 120.705 119.914 0.167 0.000 2.667 101 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 101 V C -0.186 175.965 176.094 0.096 0.000 1.048 101 V CA -0.774 61.539 62.300 0.022 0.000 0.928 101 V CB 1.858 33.538 31.823 -0.238 0.000 1.004 101 V HN 0.475 nan 8.190 nan 0.000 0.444 102 V N 2.246 122.206 119.914 0.076 0.000 2.531 102 V HA 0.782 4.902 4.120 -0.000 0.000 0.301 102 V C -0.741 175.385 176.094 0.054 0.000 1.034 102 V CA -0.671 61.703 62.300 0.123 0.000 0.865 102 V CB 1.553 33.474 31.823 0.164 0.000 0.995 102 V HN 0.472 nan 8.190 nan 0.000 0.424 103 V N 6.717 126.638 119.914 0.011 0.000 2.417 103 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 103 V C 0.102 176.181 176.094 -0.024 0.000 1.024 103 V CA -0.314 61.959 62.300 -0.046 0.000 0.861 103 V CB 1.448 33.177 31.823 -0.157 0.000 0.985 103 V HN 1.128 nan 8.190 nan 0.000 0.436 104 M N 3.248 122.856 119.600 0.013 0.000 2.631 104 M HA 0.901 5.381 4.480 -0.000 0.000 0.288 104 M C 0.060 176.381 176.300 0.035 0.000 1.260 104 M CA -0.548 54.766 55.300 0.023 0.000 0.842 104 M CB 2.197 34.861 32.600 0.106 0.000 1.743 104 M HN 0.590 nan 8.290 nan 0.000 0.461 105 G N 0.520 109.335 108.800 0.025 0.000 2.562 105 G HA2 0.320 4.280 3.960 -0.000 0.000 0.275 105 G HA3 0.320 4.280 3.960 -0.000 0.000 0.275 105 G C 0.230 175.195 174.900 0.107 0.000 1.196 105 G CA -0.614 44.514 45.100 0.047 0.000 0.908 105 G HN 1.012 nan 8.290 nan 0.000 0.524 106 R N -0.906 119.663 120.500 0.115 0.000 2.092 106 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 106 R C 2.305 178.735 176.300 0.217 0.000 1.119 106 R CA 1.914 58.130 56.100 0.194 0.000 0.970 106 R CB -0.537 29.863 30.300 0.166 0.000 0.864 106 R HN 0.526 nan 8.270 nan 0.000 0.440 107 T N 0.948 115.576 114.554 0.124 0.000 2.821 107 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 107 T C 1.420 176.166 174.700 0.077 0.000 1.046 107 T CA 1.403 63.554 62.100 0.085 0.000 1.139 107 T CB -0.287 68.602 68.868 0.036 0.000 0.871 107 T HN 0.320 nan 8.240 nan 0.000 0.454 108 N N 0.478 119.226 118.700 0.080 0.000 2.120 108 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 108 N C 1.428 176.999 175.510 0.103 0.000 1.024 108 N CA 0.869 53.948 53.050 0.048 0.000 0.852 108 N CB -0.337 38.170 38.487 0.034 0.000 1.003 108 N HN 0.532 nan 8.380 nan 0.000 0.424 109 W N 2.073 123.388 121.300 0.026 0.000 2.317 109 W HA -0.194 4.466 4.660 -0.000 0.000 0.318 109 W C 1.085 177.645 176.519 0.070 0.000 1.227 109 W CA 1.422 58.807 57.345 0.067 0.000 1.269 109 W CB -0.197 29.337 29.460 0.124 0.000 1.155 109 W HN 0.204 nan 8.180 nan 0.000 0.484 110 E N 0.091 120.367 120.200 0.128 0.000 2.338 110 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 110 E C 2.167 178.712 176.600 -0.090 0.000 1.007 110 E CA 1.486 57.885 56.400 -0.002 0.000 0.849 110 E CB -0.278 29.480 29.700 0.097 0.000 0.774 110 E HN 0.229 nan 8.360 nan 0.000 0.506 111 S N 0.382 116.033 115.700 -0.082 0.000 2.562 111 S HA 0.030 4.500 4.470 -0.000 0.000 0.221 111 S C 0.877 175.398 174.600 -0.130 0.000 0.975 111 S CA -0.130 58.011 58.200 -0.100 0.000 0.918 111 S CB -0.231 62.911 63.200 -0.096 0.000 0.772 111 S HN 0.048 nan 8.310 nan 0.000 0.531 112 I N 2.814 123.267 120.570 -0.195 0.000 2.395 112 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 112 I C -2.398 173.629 176.117 -0.149 0.000 1.023 112 I CA -2.710 58.484 61.300 -0.177 0.000 1.350 112 I CB 0.926 38.760 38.000 -0.276 0.000 1.409 112 I HN -0.013 nan 8.210 nan 0.000 0.507 113 P HA 0.018 nan 4.420 nan 0.000 0.267 113 P C 0.259 177.491 177.300 -0.113 0.000 1.200 113 P CA -0.279 62.795 63.100 -0.045 0.000 0.772 113 P CB 0.527 32.242 31.700 0.024 0.000 0.855 114 K N 3.012 123.327 120.400 -0.142 0.000 2.063 114 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 114 K C 1.597 178.105 176.600 -0.153 0.000 1.048 114 K CA 1.805 58.011 56.287 -0.135 0.000 0.928 114 K CB -0.497 31.943 32.500 -0.099 0.000 0.713 114 K HN 0.595 nan 8.250 nan 0.000 0.442 115 K N -0.450 119.794 120.400 -0.261 0.000 2.360 115 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 115 K C 1.167 177.559 176.600 -0.348 0.000 1.046 115 K CA 1.156 57.229 56.287 -0.357 0.000 0.945 115 K CB -0.169 32.007 32.500 -0.541 0.000 0.750 115 K HN -0.025 nan 8.250 nan 0.000 0.464 116 F N 1.417 121.322 119.950 -0.074 0.000 2.678 116 F HA 0.338 4.865 4.527 -0.000 0.000 0.305 116 F C 0.167 175.914 175.800 -0.088 0.000 1.090 116 F CA -0.401 57.559 58.000 -0.067 0.000 1.272 116 F CB 0.429 39.386 39.000 -0.071 0.000 1.060 116 F HN -0.199 nan 8.300 nan 0.000 0.576 117 K N 2.325 122.735 120.400 0.017 0.000 2.182 117 K HA 0.338 4.658 4.320 -0.000 0.000 0.262 117 K C -2.342 174.319 176.600 0.101 0.000 0.957 117 K CA -1.781 54.462 56.287 -0.074 0.000 0.842 117 K CB 1.319 33.553 32.500 -0.443 0.000 1.099 117 K HN -0.146 nan 8.250 nan 0.000 0.438 118 P HA 0.133 nan 4.420 nan 0.000 0.276 118 P C -0.416 177.004 177.300 0.200 0.000 1.261 118 P CA -0.530 62.767 63.100 0.328 0.000 0.800 118 P CB 0.679 32.598 31.700 0.364 0.000 1.066 119 L N 0.937 122.285 121.223 0.209 0.000 2.559 119 L HA 0.014 4.354 4.340 -0.000 0.000 0.274 119 L C 1.330 178.271 176.870 0.118 0.000 1.205 119 L CA -0.047 54.883 54.840 0.149 0.000 0.907 119 L CB -0.253 41.901 42.059 0.159 0.000 1.153 119 L HN 0.495 nan 8.230 nan 0.000 0.490 120 S N 2.273 118.033 115.700 0.099 0.000 2.558 120 S HA 0.009 4.479 4.470 -0.000 0.000 0.288 120 S C 0.688 175.311 174.600 0.038 0.000 1.318 120 S CA -0.181 58.062 58.200 0.072 0.000 1.056 120 S CB 0.284 63.527 63.200 0.072 0.000 0.853 120 S HN 0.833 nan 8.310 nan 0.000 0.505 121 N N 0.287 119.007 118.700 0.033 0.000 2.708 121 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 121 N C -0.559 174.961 175.510 0.017 0.000 1.123 121 N CA 1.375 54.433 53.050 0.013 0.000 0.739 121 N CB -0.964 37.515 38.487 -0.013 0.000 1.113 121 N HN 0.749 nan 8.380 nan 0.000 0.561 122 R N -0.308 120.219 120.500 0.045 0.000 2.771 122 R HA 0.564 4.904 4.340 -0.000 0.000 0.274 122 R C -0.689 175.667 176.300 0.094 0.000 0.987 122 R CA -0.827 55.310 56.100 0.062 0.000 0.908 122 R CB 1.626 31.957 30.300 0.051 0.000 1.213 122 R HN 0.034 nan 8.270 nan 0.000 0.468 123 I N 2.347 122.977 120.570 0.100 0.000 2.322 123 I HA 0.118 4.288 4.170 -0.000 0.000 0.292 123 I C -0.125 176.062 176.117 0.117 0.000 1.060 123 I CA -0.031 61.344 61.300 0.126 0.000 1.309 123 I CB 0.447 38.500 38.000 0.087 0.000 1.415 123 I HN 0.340 nan 8.210 nan 0.000 0.492 124 N N 6.346 125.138 118.700 0.154 0.000 2.422 124 N HA 0.326 5.066 4.740 -0.000 0.000 0.264 124 N C -0.920 174.638 175.510 0.080 0.000 1.063 124 N CA -0.338 52.790 53.050 0.131 0.000 0.959 124 N CB 2.170 40.768 38.487 0.185 0.000 1.087 124 N HN 0.226 nan 8.380 nan 0.000 0.483 125 V N 4.188 124.109 119.914 0.011 0.000 2.540 125 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 125 V C 0.074 176.108 176.094 -0.099 0.000 1.035 125 V CA -0.669 61.600 62.300 -0.052 0.000 0.873 125 V CB 1.742 33.505 31.823 -0.101 0.000 0.992 125 V HN 0.520 nan 8.190 nan 0.000 0.428 126 I N 5.063 125.513 120.570 -0.200 0.000 2.474 126 I HA 0.464 4.634 4.170 -0.000 0.000 0.294 126 I C -0.659 175.378 176.117 -0.134 0.000 1.005 126 I CA -0.595 60.581 61.300 -0.208 0.000 1.113 126 I CB 2.062 39.775 38.000 -0.479 0.000 1.289 126 I HN 0.343 nan 8.210 nan 0.000 0.436 127 L N 5.266 126.463 121.223 -0.042 0.000 2.275 127 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 127 L C 0.001 176.875 176.870 0.006 0.000 1.046 127 L CA 0.088 54.926 54.840 -0.004 0.000 0.805 127 L CB 1.472 43.563 42.059 0.052 0.000 1.193 127 L HN 0.690 nan 8.230 nan 0.000 0.426 128 S N 2.863 118.565 115.700 0.004 0.000 2.578 128 S HA 0.494 4.964 4.470 -0.000 0.000 0.272 128 S C -0.165 174.450 174.600 0.026 0.000 1.145 128 S CA -0.744 57.475 58.200 0.031 0.000 0.835 128 S CB 1.602 64.844 63.200 0.072 0.000 1.104 128 S HN 0.694 nan 8.310 nan 0.000 0.458 129 R N 0.395 120.913 120.500 0.031 0.000 2.243 129 R HA 0.129 4.469 4.340 -0.000 0.000 0.193 129 R C 1.963 178.281 176.300 0.029 0.000 0.933 129 R CA 0.951 57.065 56.100 0.022 0.000 1.105 129 R CB -0.764 29.544 30.300 0.013 0.000 1.169 129 R HN 0.796 nan 8.270 nan 0.000 0.599 130 T N -0.352 114.223 114.554 0.035 0.000 3.007 130 T HA 0.114 4.464 4.350 -0.000 0.000 0.270 130 T C 0.862 175.584 174.700 0.038 0.000 1.107 130 T CA 0.668 62.786 62.100 0.029 0.000 1.118 130 T CB -0.087 68.796 68.868 0.025 0.000 0.889 130 T HN -0.058 nan 8.240 nan 0.000 0.506 131 L N 0.223 121.491 121.223 0.075 0.000 2.341 131 L HA 0.672 5.012 4.340 -0.000 0.000 0.267 131 L C -0.294 176.670 176.870 0.158 0.000 1.009 131 L CA -1.283 53.631 54.840 0.123 0.000 0.819 131 L CB 2.346 44.538 42.059 0.222 0.000 1.323 131 L HN -0.022 nan 8.230 nan 0.000 0.425 132 K N 0.301 120.802 120.400 0.169 0.000 2.433 132 K HA 0.323 4.643 4.320 -0.000 0.000 0.252 132 K C 0.289 177.004 176.600 0.192 0.000 1.015 132 K CA -1.004 55.358 56.287 0.126 0.000 0.860 132 K CB 2.305 34.842 32.500 0.061 0.000 1.359 132 K HN 0.490 nan 8.250 nan 0.000 0.452 133 K N 0.345 120.799 120.400 0.089 0.000 2.144 133 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 133 K C 0.792 177.472 176.600 0.134 0.000 1.047 133 K CA 2.030 58.362 56.287 0.075 0.000 0.927 133 K CB -0.101 32.395 32.500 -0.008 0.000 0.716 133 K HN 0.418 nan 8.250 nan 0.000 0.454 134 E N 1.270 121.524 120.200 0.090 0.000 2.268 134 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 134 E C 1.257 177.885 176.600 0.046 0.000 0.995 134 E CA 1.229 57.663 56.400 0.057 0.000 0.836 134 E CB -0.061 29.655 29.700 0.026 0.000 0.763 134 E HN 0.403 nan 8.360 nan 0.000 0.491 135 D N -0.576 119.855 120.400 0.052 0.000 2.363 135 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 135 D C -0.364 175.737 176.300 -0.330 0.000 0.994 135 D CA 0.534 54.441 54.000 -0.154 0.000 0.890 135 D CB 0.152 40.785 40.800 -0.280 0.000 0.906 135 D HN 0.120 nan 8.370 nan 0.000 0.530 136 F N 0.026 119.956 119.950 -0.033 0.000 2.508 136 F HA 0.191 4.718 4.527 -0.000 0.000 0.325 136 F C 1.282 177.078 175.800 -0.007 0.000 1.090 136 F CA -1.143 56.844 58.000 -0.021 0.000 0.945 136 F CB 1.839 40.774 39.000 -0.108 0.000 1.156 136 F HN -0.378 nan 8.300 nan 0.000 0.463 137 D N 0.506 121.032 120.400 0.210 0.000 2.277 137 D HA -0.002 4.638 4.640 -0.000 0.000 0.209 137 D C 0.232 176.613 176.300 0.135 0.000 0.970 137 D CA 0.777 54.856 54.000 0.131 0.000 0.874 137 D CB 0.281 41.145 40.800 0.105 0.000 0.982 137 D HN 0.527 nan 8.370 nan 0.000 0.504 138 E N 0.666 120.993 120.200 0.211 0.000 2.408 138 E HA 0.104 4.454 4.350 -0.000 0.000 0.259 138 E C -0.222 176.403 176.600 0.043 0.000 1.110 138 E CA -0.062 56.444 56.400 0.176 0.000 0.929 138 E CB 0.405 30.322 29.700 0.362 0.000 0.971 138 E HN -0.015 nan 8.360 nan 0.000 0.438 139 D N 1.957 122.375 120.400 0.030 0.000 2.455 139 D HA 0.136 4.776 4.640 -0.000 0.000 0.234 139 D C -1.166 175.071 176.300 -0.105 0.000 1.224 139 D CA -0.214 53.750 54.000 -0.060 0.000 0.999 139 D CB -0.480 40.308 40.800 -0.020 0.000 1.072 139 D HN 0.247 nan 8.370 nan 0.000 0.514 140 V N 0.809 120.577 119.914 -0.242 0.000 3.188 140 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 140 V C -1.343 174.506 176.094 -0.408 0.000 1.232 140 V CA -1.101 61.021 62.300 -0.298 0.000 1.043 140 V CB 1.323 32.844 31.823 -0.504 0.000 1.068 140 V HN 0.115 nan 8.190 nan 0.000 0.439 141 Y N 2.040 122.170 120.300 -0.283 0.000 2.360 141 Y HA 0.758 5.308 4.550 -0.000 0.000 0.337 141 Y C 0.132 175.830 175.900 -0.336 0.000 1.039 141 Y CA -1.040 56.913 58.100 -0.246 0.000 1.109 141 Y CB 1.795 40.154 38.460 -0.169 0.000 1.201 141 Y HN 0.461 nan 8.280 nan 0.000 0.458 142 I N 5.949 126.418 120.570 -0.168 0.000 2.362 142 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 142 I C -0.191 175.869 176.117 -0.095 0.000 0.994 142 I CA -0.951 60.209 61.300 -0.232 0.000 1.158 142 I CB 0.808 38.651 38.000 -0.261 0.000 1.315 142 I HN 0.556 nan 8.210 nan 0.000 0.451 143 I N 3.079 123.600 120.570 -0.082 0.000 2.689 143 I HA 0.544 4.714 4.170 -0.000 0.000 0.299 143 I C 0.307 176.403 176.117 -0.036 0.000 1.059 143 I CA -0.773 60.499 61.300 -0.046 0.000 1.055 143 I CB 2.169 40.142 38.000 -0.045 0.000 1.243 143 I HN 0.603 nan 8.210 nan 0.000 0.425 144 N N 3.194 121.878 118.700 -0.026 0.000 2.214 144 N HA 0.274 5.014 4.740 -0.000 0.000 0.214 144 N C -0.741 174.754 175.510 -0.025 0.000 1.132 144 N CA -0.706 52.333 53.050 -0.019 0.000 0.856 144 N CB 0.471 38.951 38.487 -0.011 0.000 1.020 144 N HN 0.701 nan 8.380 nan 0.000 0.509 145 K N -1.102 119.277 120.400 -0.035 0.000 2.575 145 K HA 0.229 4.549 4.320 -0.000 0.000 0.279 145 K C 0.107 176.665 176.600 -0.070 0.000 0.969 145 K CA -0.893 55.362 56.287 -0.054 0.000 0.868 145 K CB 1.720 34.188 32.500 -0.053 0.000 1.457 145 K HN -0.285 nan 8.250 nan 0.000 0.426 146 V N 1.082 120.920 119.914 -0.127 0.000 2.407 146 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 146 V C 1.625 177.654 176.094 -0.108 0.000 1.055 146 V CA 1.960 64.153 62.300 -0.178 0.000 1.049 146 V CB -0.709 30.880 31.823 -0.389 0.000 0.662 146 V HN 0.757 nan 8.190 nan 0.000 0.455 147 E N 0.298 120.441 120.200 -0.096 0.000 2.118 147 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 147 E C 1.919 178.473 176.600 -0.076 0.000 0.992 147 E CA 1.439 57.794 56.400 -0.074 0.000 0.804 147 E CB -0.400 29.267 29.700 -0.055 0.000 0.741 147 E HN 0.570 nan 8.360 nan 0.000 0.458 148 D N -0.205 120.154 120.400 -0.068 0.000 2.178 148 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 148 D C 1.849 178.088 176.300 -0.102 0.000 0.980 148 D CA 0.482 54.439 54.000 -0.070 0.000 0.842 148 D CB -0.152 40.616 40.800 -0.053 0.000 0.948 148 D HN 0.117 nan 8.370 nan 0.000 0.472 149 L N 0.715 121.882 121.223 -0.093 0.000 2.027 149 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 149 L C 1.934 178.666 176.870 -0.231 0.000 1.074 149 L CA 1.336 56.098 54.840 -0.130 0.000 0.745 149 L CB -0.436 41.616 42.059 -0.013 0.000 0.898 149 L HN -0.088 nan 8.230 nan 0.000 0.433 150 I N -0.760 119.672 120.570 -0.230 0.000 2.264 150 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 150 I C 2.594 178.478 176.117 -0.388 0.000 1.111 150 I CA 1.203 62.257 61.300 -0.412 0.000 1.382 150 I CB -1.505 36.334 38.000 -0.268 0.000 1.060 150 I HN 0.137 nan 8.210 nan 0.000 0.418 151 V N 0.668 120.456 119.914 -0.210 0.000 2.307 151 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 151 V C 2.534 178.538 176.094 -0.151 0.000 1.045 151 V CA 1.313 63.531 62.300 -0.136 0.000 1.024 151 V CB -0.638 31.139 31.823 -0.078 0.000 0.651 151 V HN 0.310 nan 8.190 nan 0.000 0.449 152 L N -0.180 120.930 121.223 -0.188 0.000 2.046 152 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 152 L C 2.145 178.870 176.870 -0.242 0.000 1.077 152 L CA 1.902 56.611 54.840 -0.219 0.000 0.747 152 L CB -0.541 41.339 42.059 -0.298 0.000 0.896 152 L HN 0.217 nan 8.230 nan 0.000 0.432 153 L N -0.823 120.205 121.223 -0.325 0.000 2.275 153 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 153 L C 2.261 179.158 176.870 0.045 0.000 1.119 153 L CA 0.902 55.575 54.840 -0.278 0.000 0.790 153 L CB -1.118 40.656 42.059 -0.475 0.000 0.919 153 L HN 0.480 nan 8.230 nan 0.000 0.443 154 G N -0.444 108.327 108.800 -0.048 0.000 2.813 154 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.209 154 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.209 154 G C 1.534 176.521 174.900 0.146 0.000 1.150 154 G CA 0.040 45.244 45.100 0.173 0.000 0.785 154 G HN 0.321 nan 8.290 nan 0.000 0.535 155 K N -0.835 119.614 120.400 0.081 0.000 2.380 155 K HA 0.353 4.673 4.320 -0.000 0.000 0.198 155 K C 0.367 177.028 176.600 0.102 0.000 1.070 155 K CA -0.197 56.137 56.287 0.078 0.000 1.040 155 K CB 0.638 33.159 32.500 0.035 0.000 0.903 155 K HN 0.172 nan 8.250 nan 0.000 0.549 156 L N 1.194 122.494 121.223 0.127 0.000 2.358 156 L HA 0.295 4.635 4.340 -0.000 0.000 0.268 156 L C -0.170 176.892 176.870 0.319 0.000 1.032 156 L CA -0.997 53.946 54.840 0.171 0.000 0.805 156 L CB 0.901 43.002 42.059 0.069 0.000 1.253 156 L HN 0.017 nan 8.230 nan 0.000 0.452 157 N N 1.437 120.288 118.700 0.252 0.000 2.501 157 N HA 0.379 5.119 4.740 -0.000 0.000 0.245 157 N C -1.526 174.075 175.510 0.152 0.000 0.974 157 N CA -0.163 53.008 53.050 0.203 0.000 0.941 157 N CB 1.291 39.831 38.487 0.088 0.000 1.122 157 N HN 0.426 nan 8.380 nan 0.000 0.507 158 Y N 0.593 120.912 120.300 0.032 0.000 2.581 158 Y HA 0.304 4.854 4.550 -0.000 0.000 0.337 158 Y C -0.106 175.862 175.900 0.113 0.000 1.108 158 Y CA -1.097 57.006 58.100 0.005 0.000 1.033 158 Y CB 0.365 38.846 38.460 0.035 0.000 1.318 158 Y HN 0.245 nan 8.280 nan 0.000 0.459 159 Y N 2.054 122.292 120.300 -0.103 0.000 2.134 159 Y HA 0.399 4.949 4.550 0.000 0.000 0.283 159 Y C -0.004 175.912 175.900 0.026 0.000 1.108 159 Y CA 1.199 59.260 58.100 -0.066 0.000 1.096 159 Y CB 0.263 38.700 38.460 -0.038 0.000 1.005 159 Y HN 0.630 nan 8.280 nan 0.000 0.487 160 K N -1.134 119.374 120.400 0.180 0.000 2.482 160 K HA 0.410 4.730 4.320 -0.000 0.000 0.257 160 K C -1.834 174.861 176.600 0.159 0.000 0.969 160 K CA -0.977 55.360 56.287 0.084 0.000 0.842 160 K CB 2.425 34.834 32.500 -0.151 0.000 1.359 160 K HN 0.121 nan 8.250 nan 0.000 0.441 161 C N 2.737 122.020 119.300 -0.028 0.000 2.281 161 C HA 0.621 5.081 4.460 -0.000 0.000 0.323 161 C C -1.229 173.609 174.990 -0.253 0.000 1.270 161 C CA -0.676 58.260 59.018 -0.136 0.000 1.559 161 C CB -1.217 26.413 27.740 -0.183 0.000 2.239 161 C HN 0.618 nan 8.230 nan 0.000 0.488 162 F N 6.804 126.807 119.950 0.087 0.000 2.427 162 F HA 0.553 5.080 4.527 -0.000 0.000 0.346 162 F C 0.447 176.262 175.800 0.026 0.000 1.120 162 F CA -0.932 57.135 58.000 0.111 0.000 1.033 162 F CB 0.978 40.030 39.000 0.087 0.000 1.126 162 F HN 0.297 nan 8.300 nan 0.000 0.462 163 I N 5.662 126.340 120.570 0.179 0.000 2.312 163 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 163 I C 0.964 177.200 176.117 0.198 0.000 1.031 163 I CA -0.086 61.200 61.300 -0.023 0.000 1.293 163 I CB 0.850 38.721 38.000 -0.215 0.000 1.403 163 I HN 0.690 nan 8.210 nan 0.000 0.484 164 I N 3.039 123.679 120.570 0.118 0.000 3.904 164 I HA 0.599 4.769 4.170 -0.000 0.000 0.333 164 I C 0.640 176.719 176.117 -0.063 0.000 1.361 164 I CA -0.189 61.232 61.300 0.201 0.000 1.116 164 I CB 0.148 38.345 38.000 0.328 0.000 1.028 164 I HN 0.641 nan 8.210 nan 0.000 0.398 165 G N 0.442 108.892 108.800 -0.584 0.000 2.462 165 G HA2 0.124 4.084 3.960 -0.000 0.000 0.685 165 G HA3 0.124 4.084 3.960 -0.000 0.000 0.685 165 G C -0.179 174.507 174.900 -0.356 0.000 1.295 165 G CA -0.601 44.002 45.100 -0.829 0.000 0.941 165 G HN 0.568 nan 8.290 nan 0.000 0.554 166 G N -0.947 107.724 108.800 -0.214 0.000 2.582 166 G HA2 0.628 4.588 3.960 -0.000 0.000 0.232 166 G HA3 0.628 4.588 3.960 -0.000 0.000 0.232 166 G C 1.846 176.694 174.900 -0.087 0.000 1.458 166 G CA 1.327 46.339 45.100 -0.146 0.000 1.062 166 G HN 2.153 nan 8.290 nan 0.000 0.566 167 S N -1.126 114.662 115.700 0.148 0.000 2.365 167 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 167 S C 2.316 176.985 174.600 0.115 0.000 1.039 167 S CA 1.975 60.305 58.200 0.217 0.000 1.033 167 S CB -0.801 62.485 63.200 0.143 0.000 0.887 167 S HN 0.289 nan 8.310 nan 0.000 0.447 168 V N 1.920 121.870 119.914 0.060 0.000 2.255 168 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 168 V C 2.738 178.869 176.094 0.062 0.000 1.051 168 V CA 1.905 64.235 62.300 0.049 0.000 1.018 168 V CB -1.027 30.816 31.823 0.033 0.000 0.641 168 V HN 0.494 nan 8.190 nan 0.000 0.445 169 V N -1.179 118.758 119.914 0.039 0.000 2.332 169 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 169 V C 2.241 178.470 176.094 0.226 0.000 1.055 169 V CA 2.125 64.492 62.300 0.112 0.000 1.038 169 V CB -0.851 30.970 31.823 -0.004 0.000 0.651 169 V HN 0.490 nan 8.190 nan 0.000 0.450 170 Y N 0.390 120.772 120.300 0.135 0.000 2.097 170 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 170 Y C 2.722 178.633 175.900 0.020 0.000 1.152 170 Y CA 1.870 60.010 58.100 0.066 0.000 1.136 170 Y CB -1.040 37.328 38.460 -0.153 0.000 0.975 170 Y HN 0.247 nan 8.280 nan 0.000 0.498 171 Q N 1.081 120.959 119.800 0.130 0.000 2.096 171 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 171 Q C 2.023 178.064 176.000 0.069 0.000 0.993 171 Q CA 2.516 58.349 55.803 0.050 0.000 0.862 171 Q CB -0.480 28.277 28.738 0.033 0.000 0.915 171 Q HN 0.717 nan 8.270 nan 0.000 0.416 172 E N -1.622 118.616 120.200 0.062 0.000 2.152 172 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 172 E C 1.810 178.374 176.600 -0.059 0.000 0.983 172 E CA 0.844 57.227 56.400 -0.028 0.000 0.818 172 E CB -0.586 29.047 29.700 -0.111 0.000 0.758 172 E HN 0.403 nan 8.360 nan 0.000 0.467 173 F N 1.333 121.316 119.950 0.055 0.000 2.234 173 F HA 0.011 4.538 4.527 0.000 0.000 0.299 173 F C 2.155 178.012 175.800 0.095 0.000 1.087 173 F CA 0.990 59.034 58.000 0.073 0.000 1.340 173 F CB -0.022 39.036 39.000 0.097 0.000 1.031 173 F HN -0.031 nan 8.300 nan 0.000 0.500 174 L N -0.740 120.633 121.223 0.251 0.000 2.131 174 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 174 L C 2.244 179.205 176.870 0.152 0.000 1.087 174 L CA 1.086 56.049 54.840 0.206 0.000 0.767 174 L CB -0.523 41.617 42.059 0.135 0.000 0.917 174 L HN 0.082 nan 8.230 nan 0.000 0.441 175 E N 0.436 120.689 120.200 0.089 0.000 2.023 175 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 175 E C 1.932 178.555 176.600 0.038 0.000 1.003 175 E CA 1.275 57.705 56.400 0.049 0.000 0.809 175 E CB 0.014 29.720 29.700 0.011 0.000 0.755 175 E HN 0.338 nan 8.360 nan 0.000 0.449 176 K N 0.602 121.006 120.400 0.007 0.000 2.519 176 K HA -0.080 4.240 4.320 -0.000 0.000 0.196 176 K C 0.034 176.659 176.600 0.043 0.000 1.041 176 K CA 0.470 56.752 56.287 -0.009 0.000 0.954 176 K CB -0.032 32.413 32.500 -0.092 0.000 0.774 176 K HN 0.080 nan 8.250 nan 0.000 0.480 177 K N 0.271 120.727 120.400 0.093 0.000 3.150 177 K HA -0.167 4.153 4.320 -0.000 0.000 0.267 177 K C 0.194 176.873 176.600 0.131 0.000 1.028 177 K CA 0.170 56.531 56.287 0.122 0.000 0.753 177 K CB -1.534 31.009 32.500 0.072 0.000 1.288 177 K HN 0.213 nan 8.250 nan 0.000 0.473 178 L N 0.299 121.632 121.223 0.184 0.000 2.640 178 L HA 0.200 4.540 4.340 -0.000 0.000 0.230 178 L C 0.447 177.441 176.870 0.206 0.000 1.123 178 L CA -0.271 54.691 54.840 0.203 0.000 0.900 178 L CB 0.333 42.563 42.059 0.286 0.000 1.146 178 L HN 0.177 nan 8.230 nan 0.000 0.484 179 I N 0.528 121.248 120.570 0.250 0.000 2.315 179 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 179 I C 1.036 177.303 176.117 0.251 0.000 1.006 179 I CA 0.214 61.654 61.300 0.235 0.000 1.265 179 I CB 1.511 39.674 38.000 0.271 0.000 1.387 179 I HN 0.099 nan 8.210 nan 0.000 0.475 180 K N 5.426 125.885 120.400 0.099 0.000 2.137 180 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 180 K C 0.214 176.992 176.600 0.297 0.000 1.052 180 K CA 1.072 57.417 56.287 0.097 0.000 0.961 180 K CB 0.611 32.999 32.500 -0.188 0.000 0.741 180 K HN 0.519 nan 8.250 nan 0.000 0.452 181 K N 0.039 120.671 120.400 0.387 0.000 2.556 181 K HA 0.405 4.725 4.320 -0.000 0.000 0.274 181 K C -1.377 175.369 176.600 0.242 0.000 0.966 181 K CA -0.688 55.801 56.287 0.337 0.000 0.865 181 K CB 2.240 34.905 32.500 0.274 0.000 1.444 181 K HN -0.071 nan 8.250 nan 0.000 0.433 182 I N 2.362 122.978 120.570 0.078 0.000 2.439 182 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 182 I C -1.226 174.935 176.117 0.073 0.000 1.021 182 I CA -0.772 60.603 61.300 0.125 0.000 1.091 182 I CB 1.020 39.043 38.000 0.038 0.000 1.242 182 I HN 0.456 nan 8.210 nan 0.000 0.439 183 Y N 6.048 126.561 120.300 0.355 0.000 2.477 183 Y HA 0.308 4.858 4.550 -0.000 0.000 0.349 183 Y C -0.288 175.825 175.900 0.356 0.000 0.977 183 Y CA -0.254 58.064 58.100 0.364 0.000 1.214 183 Y CB 0.549 39.206 38.460 0.329 0.000 1.124 183 Y HN 0.388 nan 8.280 nan 0.000 0.521 184 F N 2.584 122.674 119.950 0.234 0.000 2.444 184 F HA 0.452 4.979 4.527 -0.000 0.000 0.342 184 F C -0.022 175.812 175.800 0.056 0.000 1.121 184 F CA -0.704 57.350 58.000 0.089 0.000 0.997 184 F CB 1.104 40.160 39.000 0.092 0.000 1.130 184 F HN 0.236 nan 8.300 nan 0.000 0.454 185 T N 6.471 121.000 114.554 -0.043 0.000 2.749 185 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 185 T C -0.145 174.404 174.700 -0.251 0.000 0.970 185 T CA -0.636 61.387 62.100 -0.129 0.000 0.980 185 T CB 0.497 69.319 68.868 -0.076 0.000 0.924 185 T HN 0.430 nan 8.240 nan 0.000 0.456 186 R N 3.170 123.469 120.500 -0.335 0.000 2.204 186 R HA 0.336 4.676 4.340 -0.000 0.000 0.341 186 R C -0.306 175.726 176.300 -0.446 0.000 1.035 186 R CA -0.690 55.128 56.100 -0.471 0.000 0.887 186 R CB 0.551 30.288 30.300 -0.938 0.000 1.114 186 R HN 0.478 nan 8.270 nan 0.000 0.473 187 I N 3.264 123.652 120.570 -0.304 0.000 2.308 187 I HA -0.016 4.154 4.170 -0.000 0.000 0.293 187 I C 0.692 176.803 176.117 -0.010 0.000 1.078 187 I CA -0.363 60.737 61.300 -0.333 0.000 1.292 187 I CB 0.490 38.060 38.000 -0.717 0.000 1.423 187 I HN 0.444 nan 8.210 nan 0.000 0.493 188 N N 5.431 124.125 118.700 -0.010 0.000 3.210 188 N HA 0.021 4.761 4.740 -0.000 0.000 0.314 188 N C -0.570 174.992 175.510 0.087 0.000 1.291 188 N CA 0.034 53.168 53.050 0.140 0.000 1.202 188 N CB 0.065 38.583 38.487 0.051 0.000 1.475 188 N HN 0.649 nan 8.380 nan 0.000 0.554 189 S N -1.884 113.889 115.700 0.122 0.000 2.625 189 S HA 0.530 5.000 4.470 -0.000 0.000 0.271 189 S C -0.691 173.906 174.600 -0.004 0.000 1.161 189 S CA -0.979 57.232 58.200 0.018 0.000 0.820 189 S CB 1.411 64.610 63.200 -0.002 0.000 1.137 189 S HN 0.052 nan 8.310 nan 0.000 0.470 190 T N 1.957 116.354 114.554 -0.262 0.000 2.794 190 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 190 T C -1.542 172.890 174.700 -0.445 0.000 0.987 190 T CA -0.156 61.838 62.100 -0.178 0.000 0.993 190 T CB 0.240 69.052 68.868 -0.094 0.000 0.939 190 T HN 0.546 nan 8.240 nan 0.000 0.449 191 Y N -0.030 120.356 120.300 0.143 0.000 2.615 191 Y HA 0.421 4.971 4.550 -0.000 0.000 0.341 191 Y C 0.251 176.226 175.900 0.124 0.000 1.089 191 Y CA -1.488 56.696 58.100 0.141 0.000 1.049 191 Y CB 1.232 39.812 38.460 0.200 0.000 1.296 191 Y HN 0.577 nan 8.280 nan 0.000 0.470 192 E N 1.154 121.506 120.200 0.254 0.000 2.376 192 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 192 E C -1.375 175.315 176.600 0.150 0.000 1.009 192 E CA 0.107 56.607 56.400 0.167 0.000 0.902 192 E CB 0.371 30.139 29.700 0.112 0.000 0.972 192 E HN 0.623 nan 8.360 nan 0.000 0.439 193 C N 3.442 122.834 119.300 0.154 0.000 2.898 193 C HA 0.312 4.772 4.460 -0.000 0.000 0.304 193 C C 0.003 174.962 174.990 -0.052 0.000 1.237 193 C CA -0.596 58.447 59.018 0.041 0.000 1.529 193 C CB 1.422 29.243 27.740 0.136 0.000 2.021 193 C HN 0.958 nan 8.230 nan 0.000 0.474 194 D N -0.418 119.802 120.400 -0.300 0.000 2.510 194 D HA 0.251 4.891 4.640 -0.000 0.000 0.234 194 D C -0.247 175.724 176.300 -0.549 0.000 1.178 194 D CA 0.100 53.941 54.000 -0.265 0.000 0.816 194 D CB 0.310 41.049 40.800 -0.101 0.000 1.143 194 D HN 0.303 nan 8.370 nan 0.000 0.526 195 V N 0.414 119.804 119.914 -0.873 0.000 2.789 195 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 195 V C -1.925 173.582 176.094 -0.979 0.000 1.073 195 V CA -0.739 61.148 62.300 -0.687 0.000 0.921 195 V CB 1.731 33.396 31.823 -0.263 0.000 1.009 195 V HN 0.022 nan 8.190 nan 0.000 0.426 196 F N 4.687 124.712 119.950 0.126 0.000 2.603 196 F HA 0.561 5.088 4.527 -0.000 0.000 0.317 196 F C -0.510 175.416 175.800 0.210 0.000 1.066 196 F CA -0.904 57.196 58.000 0.166 0.000 0.941 196 F CB 1.551 40.636 39.000 0.141 0.000 1.291 196 F HN 0.489 nan 8.300 nan 0.000 0.472 197 F N 3.164 123.303 119.950 0.315 0.000 2.399 197 F HA 0.512 5.039 4.527 0.000 0.000 0.342 197 F C -2.192 173.786 175.800 0.297 0.000 1.106 197 F CA -2.248 55.889 58.000 0.228 0.000 1.196 197 F CB 0.671 39.759 39.000 0.148 0.000 1.163 197 F HN 0.179 nan 8.300 nan 0.000 0.547 198 P HA -0.010 nan 4.420 nan 0.000 0.269 198 P C -1.289 176.176 177.300 0.275 0.000 1.209 198 P CA -0.177 62.937 63.100 0.024 0.000 0.776 198 P CB 0.416 32.007 31.700 -0.182 0.000 0.876 199 E N 2.471 122.832 120.200 0.270 0.000 2.324 199 E HA 0.096 4.446 4.350 -0.000 0.000 0.271 199 E C -0.467 176.212 176.600 0.131 0.000 1.028 199 E CA -0.273 56.251 56.400 0.206 0.000 0.890 199 E CB 0.009 29.545 29.700 -0.273 0.000 1.004 199 E HN 0.313 nan 8.360 nan 0.000 0.431 200 I N 4.865 125.529 120.570 0.156 0.000 2.471 200 I HA -0.019 4.151 4.170 -0.000 0.000 0.286 200 I C 0.773 176.949 176.117 0.099 0.000 1.079 200 I CA -0.281 61.065 61.300 0.078 0.000 1.398 200 I CB 0.508 38.437 38.000 -0.118 0.000 1.403 200 I HN 0.531 nan 8.210 nan 0.000 0.530 201 N N 6.662 125.443 118.700 0.135 0.000 2.416 201 N HA -0.079 4.661 4.740 -0.000 0.000 0.271 201 N C 0.985 176.582 175.510 0.145 0.000 1.245 201 N CA 0.455 53.573 53.050 0.113 0.000 0.940 201 N CB 0.605 39.157 38.487 0.107 0.000 1.175 201 N HN 0.625 nan 8.380 nan 0.000 0.483 202 E N 3.067 123.338 120.200 0.118 0.000 2.331 202 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 202 E C 0.389 177.048 176.600 0.099 0.000 1.008 202 E CA 0.782 57.262 56.400 0.134 0.000 0.843 202 E CB 0.296 30.059 29.700 0.105 0.000 0.761 202 E HN 0.553 nan 8.360 nan 0.000 0.507 203 N N 0.163 118.902 118.700 0.066 0.000 2.416 203 N HA -0.059 4.681 4.740 -0.000 0.000 0.177 203 N C 1.012 176.521 175.510 -0.002 0.000 1.036 203 N CA 0.629 53.697 53.050 0.030 0.000 0.901 203 N CB 0.247 38.745 38.487 0.019 0.000 0.976 203 N HN 0.318 nan 8.380 nan 0.000 0.444 204 E N -0.960 119.239 120.200 -0.001 0.000 2.251 204 E HA 0.074 4.424 4.350 -0.000 0.000 0.194 204 E C -0.408 175.963 176.600 -0.382 0.000 0.964 204 E CA 0.402 56.708 56.400 -0.156 0.000 0.868 204 E CB 0.475 30.119 29.700 -0.093 0.000 0.828 204 E HN 0.202 nan 8.360 nan 0.000 0.481 205 Y N 0.511 120.865 120.300 0.089 0.000 2.442 205 Y HA 0.367 4.917 4.550 -0.000 0.000 0.344 205 Y C -0.411 175.612 175.900 0.205 0.000 0.976 205 Y CA -0.803 57.383 58.100 0.145 0.000 1.040 205 Y CB 1.893 40.429 38.460 0.127 0.000 1.228 205 Y HN -0.225 nan 8.280 nan 0.000 0.451 206 Q N 2.859 122.853 119.800 0.323 0.000 2.375 206 Q HA 0.574 4.914 4.340 -0.000 0.000 0.271 206 Q C -1.058 175.011 176.000 0.116 0.000 1.074 206 Q CA -0.939 54.981 55.803 0.196 0.000 0.808 206 Q CB 2.911 31.703 28.738 0.090 0.000 1.327 206 Q HN 0.610 nan 8.270 nan 0.000 0.441 207 I N 3.787 124.305 120.570 -0.085 0.000 2.496 207 I HA 0.027 4.197 4.170 -0.000 0.000 0.285 207 I C 1.089 177.133 176.117 -0.122 0.000 1.080 207 I CA 0.399 61.522 61.300 -0.296 0.000 1.404 207 I CB 0.476 38.208 38.000 -0.446 0.000 1.403 207 I HN 0.695 nan 8.210 nan 0.000 0.539 208 I N 0.724 121.240 120.570 -0.089 0.000 4.181 208 I HA 0.334 4.504 4.170 -0.000 0.000 0.331 208 I C 0.311 176.408 176.117 -0.033 0.000 1.312 208 I CA 0.112 61.392 61.300 -0.033 0.000 1.146 208 I CB 0.473 38.479 38.000 0.009 0.000 1.074 208 I HN 0.345 nan 8.210 nan 0.000 0.402 209 S N 0.527 116.194 115.700 -0.055 0.000 2.537 209 S HA 0.692 5.162 4.470 -0.000 0.000 0.270 209 S C -0.776 173.796 174.600 -0.046 0.000 1.142 209 S CA -0.517 57.668 58.200 -0.026 0.000 0.870 209 S CB 3.023 66.237 63.200 0.024 0.000 1.112 209 S HN 0.018 nan 8.310 nan 0.000 0.466 210 V N 2.509 122.404 119.914 -0.031 0.000 2.638 210 V HA 0.680 4.800 4.120 -0.000 0.000 0.306 210 V C 0.353 176.447 176.094 -0.000 0.000 1.052 210 V CA -0.710 61.565 62.300 -0.042 0.000 0.885 210 V CB 1.806 33.583 31.823 -0.077 0.000 0.999 210 V HN 0.989 nan 8.190 nan 0.000 0.424 211 S N 2.460 118.182 115.700 0.036 0.000 2.666 211 S HA 0.475 4.945 4.470 -0.000 0.000 0.279 211 S C -0.189 174.412 174.600 0.003 0.000 1.149 211 S CA -0.414 57.837 58.200 0.084 0.000 1.020 211 S CB 1.413 64.767 63.200 0.256 0.000 1.127 211 S HN 0.746 nan 8.310 nan 0.000 0.537 212 D N -0.529 119.862 120.400 -0.016 0.000 2.360 212 D HA 0.342 4.982 4.640 -0.000 0.000 0.242 212 D C -0.594 175.481 176.300 -0.375 0.000 1.184 212 D CA -0.325 53.533 54.000 -0.236 0.000 0.930 212 D CB 0.905 41.491 40.800 -0.356 0.000 1.161 212 D HN 0.350 nan 8.370 nan 0.000 0.447 213 V N 2.406 122.058 119.914 -0.437 0.000 2.539 213 V HA 0.363 4.483 4.120 -0.000 0.000 0.292 213 V C -0.579 175.216 176.094 -0.499 0.000 1.045 213 V CA -0.274 61.819 62.300 -0.346 0.000 0.945 213 V CB 0.753 32.446 31.823 -0.218 0.000 0.993 213 V HN 0.472 nan 8.190 nan 0.000 0.464 214 Y N 0.723 120.957 120.300 -0.110 0.000 2.665 214 Y HA 0.656 5.206 4.550 -0.000 0.000 0.336 214 Y C 0.279 176.130 175.900 -0.081 0.000 1.085 214 Y CA -0.961 57.099 58.100 -0.066 0.000 1.096 214 Y CB 2.141 40.588 38.460 -0.022 0.000 1.301 214 Y HN 0.439 nan 8.280 nan 0.000 0.493 215 T N 0.969 115.607 114.554 0.140 0.000 2.848 215 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 215 T C -1.253 173.479 174.700 0.053 0.000 0.995 215 T CA -0.744 61.388 62.100 0.053 0.000 0.970 215 T CB 1.346 70.232 68.868 0.030 0.000 0.976 215 T HN 0.519 nan 8.240 nan 0.000 0.441 216 S N 2.616 118.327 115.700 0.019 0.000 2.563 216 S HA 0.380 4.850 4.470 -0.000 0.000 0.279 216 S C -0.744 173.864 174.600 0.014 0.000 1.155 216 S CA -0.762 57.448 58.200 0.015 0.000 0.928 216 S CB 0.341 63.541 63.200 0.001 0.000 1.107 216 S HN 0.853 nan 8.310 nan 0.000 0.462 217 N N 3.690 122.409 118.700 0.032 0.000 2.714 217 N HA -0.169 4.571 4.740 -0.000 0.000 0.252 217 N C -0.510 175.036 175.510 0.060 0.000 1.014 217 N CA 0.832 53.913 53.050 0.051 0.000 0.735 217 N CB -1.270 37.257 38.487 0.065 0.000 0.924 217 N HN 0.731 nan 8.380 nan 0.000 0.540 218 N N -2.295 116.432 118.700 0.044 0.000 2.758 218 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 218 N C -0.651 174.883 175.510 0.039 0.000 1.076 218 N CA 1.858 54.934 53.050 0.042 0.000 0.696 218 N CB -1.165 37.354 38.487 0.053 0.000 0.979 218 N HN 0.704 nan 8.380 nan 0.000 0.550 219 T N -1.342 113.224 114.554 0.019 0.000 2.957 219 T HA 0.410 4.760 4.350 -0.000 0.000 0.336 219 T C -0.397 174.283 174.700 -0.033 0.000 1.462 219 T CA 0.029 62.130 62.100 0.001 0.000 1.073 219 T CB 1.438 70.319 68.868 0.022 0.000 1.319 219 T HN 0.225 nan 8.240 nan 0.000 0.485 220 T N 2.506 117.032 114.554 -0.047 0.000 2.902 220 T HA 0.843 5.193 4.350 -0.000 0.000 0.280 220 T C 0.100 174.719 174.700 -0.135 0.000 0.992 220 T CA -0.660 61.398 62.100 -0.070 0.000 1.015 220 T CB 0.833 69.658 68.868 -0.072 0.000 1.044 220 T HN 1.050 nan 8.240 nan 0.000 0.520 221 L N -1.451 119.663 121.223 -0.183 0.000 2.869 221 L HA 0.869 5.209 4.340 -0.000 0.000 0.265 221 L C -2.166 174.456 176.870 -0.413 0.000 1.011 221 L CA -1.272 53.361 54.840 -0.345 0.000 0.913 221 L CB 2.152 43.947 42.059 -0.439 0.000 1.490 221 L HN 0.837 nan 8.230 nan 0.000 0.410 222 D N -0.286 119.730 120.400 -0.639 0.000 2.643 222 D HA 0.634 5.274 4.640 -0.000 0.000 0.283 222 D C -1.487 174.246 176.300 -0.945 0.000 1.242 222 D CA -0.370 53.253 54.000 -0.628 0.000 0.863 222 D CB 1.498 42.110 40.800 -0.313 0.000 1.382 222 D HN 0.449 nan 8.370 nan 0.000 0.444 223 F N -0.019 119.830 119.950 -0.167 0.000 2.493 223 F HA 0.538 5.065 4.527 -0.000 0.000 0.329 223 F C 0.196 175.949 175.800 -0.079 0.000 1.126 223 F CA -1.010 56.876 58.000 -0.190 0.000 0.937 223 F CB 1.684 40.405 39.000 -0.465 0.000 1.146 223 F HN 0.404 nan 8.300 nan 0.000 0.442 224 I N 0.765 121.404 120.570 0.114 0.000 2.910 224 I HA 0.770 4.940 4.170 -0.000 0.000 0.310 224 I C -1.198 174.957 176.117 0.063 0.000 1.043 224 I CA -1.077 60.228 61.300 0.008 0.000 1.053 224 I CB 2.621 40.510 38.000 -0.185 0.000 1.242 224 I HN 0.442 nan 8.210 nan 0.000 0.452 225 I N 3.239 123.773 120.570 -0.060 0.000 2.447 225 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 225 I C -1.245 174.809 176.117 -0.106 0.000 1.023 225 I CA -0.503 60.749 61.300 -0.080 0.000 1.083 225 I CB 1.667 39.611 38.000 -0.093 0.000 1.245 225 I HN 0.505 nan 8.210 nan 0.000 0.434 226 Y N 4.903 125.167 120.300 -0.060 0.000 2.387 226 Y HA 0.532 5.082 4.550 0.000 0.000 0.330 226 Y C 0.161 176.136 175.900 0.125 0.000 1.133 226 Y CA -0.448 57.676 58.100 0.039 0.000 1.152 226 Y CB 1.582 40.065 38.460 0.038 0.000 1.215 226 Y HN 0.396 nan 8.280 nan 0.000 0.466 227 K N 2.291 122.917 120.400 0.376 0.000 2.427 227 K HA 0.306 4.626 4.320 -0.000 0.000 0.252 227 K C -1.049 175.706 176.600 0.260 0.000 0.931 227 K CA -0.973 55.495 56.287 0.302 0.000 0.793 227 K CB 1.490 34.085 32.500 0.157 0.000 1.211 227 K HN 0.609 nan 8.250 nan 0.000 0.426 228 K N 2.058 122.539 120.400 0.136 0.000 2.489 228 K HA -0.007 4.313 4.320 -0.000 0.000 0.278 228 K C 0.079 176.593 176.600 -0.143 0.000 1.000 228 K CA 0.390 56.506 56.287 -0.285 0.000 1.012 228 K CB 0.465 32.853 32.500 -0.186 0.000 0.903 228 K HN 0.733 nan 8.250 nan 0.000 0.485 229 T N 0.938 115.375 114.554 -0.194 0.000 2.771 229 T HA 0.164 4.514 4.350 -0.000 0.000 0.290 229 T C 0.291 174.954 174.700 -0.062 0.000 1.005 229 T CA -0.906 61.142 62.100 -0.086 0.000 0.944 229 T CB 0.373 69.200 68.868 -0.068 0.000 1.147 229 T HN 0.523 nan 8.240 nan 0.000 0.534 230 N N 2.248 120.928 118.700 -0.034 0.000 2.492 230 N HA 0.087 4.827 4.740 -0.000 0.000 0.260 230 N C 0.101 175.595 175.510 -0.027 0.000 1.215 230 N CA -0.130 52.906 53.050 -0.023 0.000 0.923 230 N CB -0.043 38.437 38.487 -0.011 0.000 1.092 230 N HN 0.611 nan 8.380 nan 0.000 0.448 231 N N 0.000 118.687 118.700 -0.022 0.000 1.763 231 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 231 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 231 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 231 N HN 0.000 nan 8.380 nan 0.000 0.667