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 3n2l_1_G DATA FIRST_RESID 2 DATA SEQUENCE MKAYQREFIE FALEKQVLKF GEFTLXXXRK SPYFFNAGLF NTGRDLARLG DATA SEQUENCE RFYAAALVDS GIEFDVLFGP AYKGIPIATT TAVALADHHD VDTPYCFNRK DATA SEQUENCE XXXXXXXXXN LVGSKLEGRV MLVDDVITXX XAIRESMELI QANKADLAGV DATA SEQUENCE LVAIDRQEKG XXXXSAIQEV ERDFGCAVIS IVSLTDLITY LEQQGNNTEH DATA SEQUENCE LEAVKAYRAQ YGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.253 176.300 -0.079 0.000 1.140 2 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 2 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 3 K N 1.092 121.394 120.400 -0.163 0.000 2.355 3 K HA 0.405 4.725 4.320 0.001 0.000 0.270 3 K C 1.122 177.626 176.600 -0.160 0.000 1.003 3 K CA 0.703 56.895 56.287 -0.159 0.000 0.957 3 K CB 1.019 33.365 32.500 -0.255 0.000 0.939 3 K HN 0.853 nan 8.250 nan 0.000 0.482 4 A N 2.545 125.360 122.820 -0.009 0.000 1.927 4 A HA -0.260 4.061 4.320 0.001 0.000 0.220 4 A C 1.974 179.614 177.584 0.093 0.000 1.185 4 A CA 2.223 54.294 52.037 0.057 0.000 0.639 4 A CB -1.058 18.007 19.000 0.107 0.000 0.820 4 A HN 0.828 nan 8.150 nan 0.000 0.451 5 Y N -0.640 119.751 120.300 0.152 0.000 2.373 5 Y HA -0.026 4.525 4.550 0.001 0.000 0.293 5 Y C 2.082 178.069 175.900 0.145 0.000 1.129 5 Y CA 1.304 59.552 58.100 0.246 0.000 1.226 5 Y CB -0.698 37.923 38.460 0.268 0.000 1.000 5 Y HN 0.393 nan 8.280 nan 0.000 0.549 6 Q N 0.730 120.140 119.800 -0.651 0.000 2.083 6 Q HA -0.121 4.220 4.340 0.001 0.000 0.198 6 Q C 2.416 178.348 176.000 -0.114 0.000 0.969 6 Q CA 1.413 56.979 55.803 -0.396 0.000 0.838 6 Q CB -0.225 28.209 28.738 -0.508 0.000 0.900 6 Q HN 0.595 nan 8.270 nan 0.000 0.436 7 R N 1.389 121.851 120.500 -0.065 0.000 2.081 7 R HA -0.181 4.160 4.340 0.001 0.000 0.235 7 R C 1.662 177.986 176.300 0.040 0.000 1.131 7 R CA 1.699 57.831 56.100 0.055 0.000 0.960 7 R CB -0.002 30.369 30.300 0.118 0.000 0.856 7 R HN 0.247 nan 8.270 nan 0.000 0.436 8 E N -0.262 119.976 120.200 0.063 0.000 2.110 8 E HA -0.208 4.142 4.350 0.001 0.000 0.193 8 E C 1.704 178.221 176.600 -0.139 0.000 0.988 8 E CA 1.379 57.835 56.400 0.094 0.000 0.804 8 E CB -0.241 29.642 29.700 0.305 0.000 0.745 8 E HN 0.310 nan 8.360 nan 0.000 0.458 9 F N 1.374 120.965 119.950 -0.598 0.000 2.134 9 F HA -0.172 4.356 4.527 0.001 0.000 0.299 9 F C 1.919 177.577 175.800 -0.238 0.000 1.097 9 F CA 1.267 58.811 58.000 -0.759 0.000 1.264 9 F CB -0.128 38.473 39.000 -0.665 0.000 1.001 9 F HN -0.075 nan 8.300 nan 0.000 0.479 10 I N 0.140 120.543 120.570 -0.279 0.000 2.179 10 I HA -0.302 3.868 4.170 0.001 0.000 0.242 10 I C 2.246 178.136 176.117 -0.379 0.000 1.088 10 I CA 1.785 62.846 61.300 -0.399 0.000 1.357 10 I CB -0.602 37.090 38.000 -0.513 0.000 1.051 10 I HN 0.206 nan 8.210 nan 0.000 0.409 11 E N 0.403 120.470 120.200 -0.223 0.000 2.077 11 E HA -0.247 4.103 4.350 0.001 0.000 0.193 11 E C 2.064 178.688 176.600 0.041 0.000 0.989 11 E CA 1.338 57.715 56.400 -0.038 0.000 0.800 11 E CB -0.239 29.519 29.700 0.097 0.000 0.746 11 E HN 0.390 nan 8.360 nan 0.000 0.452 12 F N 1.835 121.705 119.950 -0.133 0.000 2.069 12 F HA -0.182 4.346 4.527 0.001 0.000 0.298 12 F C 2.194 177.976 175.800 -0.031 0.000 1.113 12 F CA 1.513 59.488 58.000 -0.042 0.000 1.214 12 F CB -0.776 38.208 39.000 -0.026 0.000 0.978 12 F HN -0.050 nan 8.300 nan 0.000 0.474 13 A N 0.762 123.331 122.820 -0.418 0.000 1.908 13 A HA -0.146 4.175 4.320 0.001 0.000 0.218 13 A C 2.408 179.743 177.584 -0.414 0.000 1.181 13 A CA 1.867 53.574 52.037 -0.550 0.000 0.627 13 A CB -1.264 17.365 19.000 -0.619 0.000 0.818 13 A HN 0.518 nan 8.150 nan 0.000 0.445 14 L N -0.853 120.208 121.223 -0.269 0.000 2.017 14 L HA -0.229 4.111 4.340 0.001 0.000 0.208 14 L C 2.712 179.521 176.870 -0.101 0.000 1.073 14 L CA 1.984 56.727 54.840 -0.161 0.000 0.745 14 L CB -0.488 41.534 42.059 -0.061 0.000 0.894 14 L HN 0.633 nan 8.230 nan 0.000 0.432 15 E N 0.219 120.393 120.200 -0.044 0.000 2.051 15 E HA -0.227 4.124 4.350 0.001 0.000 0.192 15 E C 1.552 178.139 176.600 -0.021 0.000 0.991 15 E CA 1.129 57.540 56.400 0.019 0.000 0.799 15 E CB 0.226 29.995 29.700 0.115 0.000 0.748 15 E HN 0.188 nan 8.360 nan 0.000 0.449 16 K N 0.104 120.449 120.400 -0.092 0.000 2.458 16 K HA 0.013 4.334 4.320 0.001 0.000 0.194 16 K C 0.248 176.702 176.600 -0.243 0.000 1.024 16 K CA 0.251 56.459 56.287 -0.131 0.000 1.108 16 K CB 0.585 33.007 32.500 -0.131 0.000 0.846 16 K HN 0.213 nan 8.250 nan 0.000 0.518 17 Q N -1.512 118.142 119.800 -0.243 0.000 2.385 17 Q HA -0.159 4.182 4.340 0.001 0.000 0.215 17 Q C 1.199 176.990 176.000 -0.348 0.000 0.671 17 Q CA 0.812 56.474 55.803 -0.235 0.000 1.335 17 Q CB -2.624 26.015 28.738 -0.167 0.000 1.425 17 Q HN 0.165 nan 8.270 nan 0.000 0.781 18 V N -0.200 119.340 119.914 -0.623 0.000 2.453 18 V HA -0.068 4.052 4.120 0.001 0.000 0.247 18 V C 1.101 176.719 176.094 -0.794 0.000 1.048 18 V CA 1.765 63.520 62.300 -0.908 0.000 1.049 18 V CB -0.076 30.791 31.823 -1.594 0.000 0.672 18 V HN 0.305 nan 8.190 nan 0.000 0.457 19 L N 0.824 121.707 121.223 -0.566 0.000 2.313 19 L HA 0.528 4.868 4.340 0.001 0.000 0.283 19 L C -0.488 176.207 176.870 -0.291 0.000 1.013 19 L CA 0.027 54.637 54.840 -0.384 0.000 0.816 19 L CB 1.201 43.067 42.059 -0.322 0.000 1.236 19 L HN -0.004 nan 8.230 nan 0.000 0.419 20 K N 4.692 124.953 120.400 -0.233 0.000 2.464 20 K HA 0.523 4.844 4.320 0.001 0.000 0.253 20 K C -1.666 174.900 176.600 -0.056 0.000 0.933 20 K CA -0.484 55.736 56.287 -0.113 0.000 0.801 20 K CB 2.081 34.590 32.500 0.014 0.000 1.271 20 K HN 0.315 nan 8.250 nan 0.000 0.430 21 F N 0.546 120.699 119.950 0.338 0.000 2.443 21 F HA 0.657 5.184 4.527 0.001 0.000 0.335 21 F C 1.016 177.040 175.800 0.374 0.000 1.104 21 F CA 0.010 58.249 58.000 0.398 0.000 1.013 21 F CB 2.037 41.180 39.000 0.238 0.000 1.136 21 F HN 0.775 nan 8.300 nan 0.000 0.470 22 G N 1.864 110.967 108.800 0.505 0.000 2.600 22 G HA2 0.198 4.159 3.960 0.001 0.000 0.103 22 G HA3 0.198 4.159 3.960 0.001 0.000 0.103 22 G C -1.700 173.055 174.900 -0.241 0.000 1.090 22 G CA -0.717 44.380 45.100 -0.005 0.000 1.090 22 G HN 0.534 nan 8.290 nan 0.000 0.500 23 E N -0.077 119.678 120.200 -0.741 0.000 2.218 23 E HA 0.651 5.002 4.350 0.001 0.000 0.263 23 E C -1.571 174.483 176.600 -0.910 0.000 0.879 23 E CA -0.584 55.504 56.400 -0.519 0.000 0.762 23 E CB 1.243 30.771 29.700 -0.285 0.000 1.166 23 E HN 0.244 nan 8.360 nan 0.000 0.415 24 F N 0.547 120.508 119.950 0.018 0.000 2.706 24 F HA 0.531 5.058 4.527 0.001 0.000 0.328 24 F C -0.209 175.597 175.800 0.009 0.000 1.123 24 F CA -0.765 57.236 58.000 0.002 0.000 0.978 24 F CB 2.413 41.434 39.000 0.035 0.000 1.404 24 F HN 0.113 nan 8.300 nan 0.000 0.497 25 T N 2.441 117.129 114.554 0.223 0.000 2.965 25 T HA 0.587 4.937 4.350 0.001 0.000 0.306 25 T C -0.493 174.274 174.700 0.111 0.000 0.991 25 T CA -0.550 61.622 62.100 0.120 0.000 1.001 25 T CB 0.724 69.632 68.868 0.067 0.000 0.984 25 T HN 0.310 nan 8.240 nan 0.000 0.446 31 K N 0.791 121.221 120.400 0.050 0.000 2.276 31 K HA 0.523 4.844 4.320 0.001 0.000 0.285 31 K C -0.325 176.327 176.600 0.087 0.000 1.062 31 K CA -0.306 56.019 56.287 0.062 0.000 0.918 31 K CB 1.747 34.270 32.500 0.039 0.000 1.055 31 K HN 0.390 nan 8.250 nan 0.000 0.477 32 S N 2.877 118.657 115.700 0.134 0.000 2.549 32 S HA 0.383 4.854 4.470 0.001 0.000 0.297 32 S C -1.744 173.020 174.600 0.274 0.000 1.115 32 S CA -2.071 56.223 58.200 0.157 0.000 1.059 32 S CB 0.935 64.164 63.200 0.048 0.000 1.046 32 S HN 0.438 nan 8.310 nan 0.000 0.506 33 P HA 0.081 nan 4.420 nan 0.000 0.224 33 P C -0.311 177.370 177.300 0.636 0.000 1.157 33 P CA 0.792 64.123 63.100 0.385 0.000 0.799 33 P CB -0.118 31.794 31.700 0.353 0.000 0.809 34 Y N -1.561 118.999 120.300 0.433 0.000 2.576 34 Y HA 0.724 5.274 4.550 0.001 0.000 0.346 34 Y C -1.545 174.395 175.900 0.068 0.000 1.018 34 Y CA -2.107 56.176 58.100 0.306 0.000 1.050 34 Y CB 1.180 39.749 38.460 0.183 0.000 1.280 34 Y HN -0.212 nan 8.280 nan 0.000 0.474 35 F N 4.334 123.940 119.950 -0.574 0.000 2.539 35 F HA 0.677 5.205 4.527 0.001 0.000 0.318 35 F C -2.406 173.163 175.800 -0.384 0.000 1.135 35 F CA -1.474 56.044 58.000 -0.804 0.000 0.915 35 F CB 1.442 39.460 39.000 -1.636 0.000 1.176 35 F HN 0.603 nan 8.300 nan 0.000 0.440 36 F N 6.776 126.140 119.950 -0.977 0.000 2.507 36 F HA 0.482 5.009 4.527 0.001 0.000 0.328 36 F C -1.382 173.827 175.800 -0.985 0.000 1.136 36 F CA -0.486 57.072 58.000 -0.737 0.000 0.930 36 F CB 1.167 40.003 39.000 -0.273 0.000 1.166 36 F HN 0.555 nan 8.300 nan 0.000 0.436 37 N N 4.352 122.286 118.700 -1.277 0.000 2.621 37 N HA 0.341 5.081 4.740 0.001 0.000 0.271 37 N C -0.063 175.009 175.510 -0.731 0.000 1.181 37 N CA 0.166 52.733 53.050 -0.805 0.000 0.805 37 N CB 1.512 39.593 38.487 -0.677 0.000 1.351 37 N HN 0.660 nan 8.380 nan 0.000 0.539 38 A N 2.045 124.570 122.820 -0.492 0.000 2.125 38 A HA 0.073 4.393 4.320 0.001 0.000 0.219 38 A C 1.908 179.410 177.584 -0.138 0.000 1.156 38 A CA 1.536 53.403 52.037 -0.283 0.000 0.671 38 A CB -0.756 18.410 19.000 0.277 0.000 0.794 38 A HN 0.660 nan 8.150 nan 0.000 0.459 39 G N -0.032 108.698 108.800 -0.115 0.000 2.499 39 G HA2 -0.191 3.770 3.960 0.001 0.000 0.221 39 G HA3 -0.191 3.770 3.960 0.001 0.000 0.221 39 G C 1.324 176.170 174.900 -0.090 0.000 1.109 39 G CA 0.958 46.027 45.100 -0.052 0.000 0.749 39 G HN 0.497 nan 8.290 nan 0.000 0.568 40 L N -0.351 120.732 121.223 -0.234 0.000 2.551 40 L HA 0.165 4.505 4.340 0.001 0.000 0.228 40 L C 0.456 177.204 176.870 -0.204 0.000 1.153 40 L CA -0.271 54.424 54.840 -0.242 0.000 0.851 40 L CB -0.126 41.737 42.059 -0.327 0.000 0.959 40 L HN 0.040 nan 8.230 nan 0.000 0.451 41 F N 1.843 121.736 119.950 -0.095 0.000 2.652 41 F HA 0.060 4.587 4.527 0.001 0.000 0.352 41 F C 1.015 176.827 175.800 0.019 0.000 1.259 41 F CA -0.665 57.312 58.000 -0.039 0.000 1.249 41 F CB -0.634 38.379 39.000 0.021 0.000 1.628 41 F HN 0.214 nan 8.300 nan 0.000 0.654 42 N N -0.662 118.136 118.700 0.164 0.000 2.351 42 N HA 0.080 4.820 4.740 0.001 0.000 0.254 42 N C -0.128 175.436 175.510 0.090 0.000 1.241 42 N CA -0.211 52.900 53.050 0.101 0.000 0.883 42 N CB -0.081 38.432 38.487 0.043 0.000 1.202 42 N HN 0.289 nan 8.380 nan 0.000 0.512 43 T N -6.004 108.622 114.554 0.121 0.000 2.907 43 T HA 0.622 4.973 4.350 0.001 0.000 0.290 43 T C 1.218 175.977 174.700 0.098 0.000 1.066 43 T CA -0.360 61.797 62.100 0.094 0.000 1.012 43 T CB 1.395 70.321 68.868 0.096 0.000 1.184 43 T HN -0.049 nan 8.240 nan 0.000 0.522 44 G N 0.273 109.114 108.800 0.068 0.000 2.469 44 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 44 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 44 G C 1.460 176.395 174.900 0.057 0.000 1.150 44 G CA 0.970 46.100 45.100 0.052 0.000 0.763 44 G HN 0.856 nan 8.290 nan 0.000 0.561 45 R N 0.184 120.727 120.500 0.071 0.000 2.090 45 R HA -0.051 4.289 4.340 0.001 0.000 0.228 45 R C 2.044 178.408 176.300 0.107 0.000 1.110 45 R CA 1.419 57.556 56.100 0.062 0.000 0.973 45 R CB -0.189 30.149 30.300 0.063 0.000 0.869 45 R HN 0.215 nan 8.270 nan 0.000 0.440 46 D N 0.869 121.401 120.400 0.220 0.000 2.104 46 D HA -0.191 4.449 4.640 0.001 0.000 0.194 46 D C 2.000 178.438 176.300 0.230 0.000 0.994 46 D CA 1.226 55.463 54.000 0.395 0.000 0.830 46 D CB -0.279 40.779 40.800 0.431 0.000 0.959 46 D HN 0.261 nan 8.370 nan 0.000 0.452 47 L N 0.823 122.134 121.223 0.146 0.000 2.012 47 L HA -0.215 4.126 4.340 0.001 0.000 0.210 47 L C 2.626 179.514 176.870 0.029 0.000 1.073 47 L CA 1.363 56.253 54.840 0.083 0.000 0.748 47 L CB -0.565 41.527 42.059 0.056 0.000 0.891 47 L HN -0.012 nan 8.230 nan 0.000 0.431 48 A N 0.175 122.995 122.820 -0.001 0.000 1.883 48 A HA -0.246 4.074 4.320 0.001 0.000 0.217 48 A C 2.391 179.891 177.584 -0.139 0.000 1.186 48 A CA 1.948 53.954 52.037 -0.052 0.000 0.624 48 A CB -0.539 18.429 19.000 -0.052 0.000 0.822 48 A HN 0.336 nan 8.150 nan 0.000 0.444 49 R N -1.402 118.974 120.500 -0.208 0.000 2.090 49 R HA -0.017 4.324 4.340 0.001 0.000 0.228 49 R C 2.105 178.222 176.300 -0.305 0.000 1.110 49 R CA 1.190 57.015 56.100 -0.459 0.000 0.973 49 R CB -0.442 29.381 30.300 -0.796 0.000 0.869 49 R HN 0.480 nan 8.270 nan 0.000 0.440 50 L N 0.338 121.591 121.223 0.050 0.000 2.083 50 L HA -0.020 4.320 4.340 0.001 0.000 0.209 50 L C 2.066 179.094 176.870 0.264 0.000 1.083 50 L CA 2.006 57.033 54.840 0.312 0.000 0.752 50 L CB -0.863 41.329 42.059 0.221 0.000 0.899 50 L HN 0.194 nan 8.230 nan 0.000 0.433 51 G N -0.948 107.905 108.800 0.089 0.000 2.432 51 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 51 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 51 G C 1.753 176.670 174.900 0.028 0.000 1.135 51 G CA 0.685 45.823 45.100 0.064 0.000 0.767 51 G HN 0.397 nan 8.290 nan 0.000 0.550 52 R N -0.919 119.495 120.500 -0.143 0.000 2.119 52 R HA 0.091 4.431 4.340 0.001 0.000 0.222 52 R C 2.221 178.375 176.300 -0.243 0.000 1.088 52 R CA 0.654 56.605 56.100 -0.248 0.000 0.984 52 R CB -0.297 29.695 30.300 -0.514 0.000 0.884 52 R HN 0.372 nan 8.270 nan 0.000 0.447 53 F N -0.606 119.341 119.950 -0.004 0.000 2.206 53 F HA -0.091 4.436 4.527 0.001 0.000 0.298 53 F C 1.867 177.534 175.800 -0.221 0.000 1.090 53 F CA 0.777 58.731 58.000 -0.077 0.000 1.323 53 F CB -0.792 38.197 39.000 -0.019 0.000 1.028 53 F HN -0.061 nan 8.300 nan 0.000 0.492 54 Y N 0.035 120.329 120.300 -0.009 0.000 2.114 54 Y HA -0.213 4.337 4.550 0.001 0.000 0.284 54 Y C 2.596 178.413 175.900 -0.139 0.000 1.143 54 Y CA 1.473 59.521 58.100 -0.087 0.000 1.135 54 Y CB -0.927 37.498 38.460 -0.058 0.000 0.980 54 Y HN 0.012 nan 8.280 nan 0.000 0.499 55 A N 0.002 122.844 122.820 0.035 0.000 1.908 55 A HA -0.210 4.110 4.320 0.001 0.000 0.218 55 A C 2.398 179.810 177.584 -0.287 0.000 1.181 55 A CA 1.942 53.913 52.037 -0.110 0.000 0.627 55 A CB -1.329 17.643 19.000 -0.048 0.000 0.818 55 A HN 0.450 nan 8.150 nan 0.000 0.445 56 A N -0.274 122.400 122.820 -0.244 0.000 1.902 56 A HA 0.150 4.470 4.320 0.001 0.000 0.217 56 A C 2.490 179.714 177.584 -0.600 0.000 1.181 56 A CA 2.148 53.952 52.037 -0.388 0.000 0.623 56 A CB -0.941 17.803 19.000 -0.426 0.000 0.818 56 A HN 1.056 nan 8.150 nan 0.000 0.443 57 A N -0.444 122.029 122.820 -0.578 0.000 1.897 57 A HA 0.047 4.367 4.320 0.001 0.000 0.215 57 A C 2.165 179.642 177.584 -0.178 0.000 1.181 57 A CA 1.285 53.083 52.037 -0.399 0.000 0.620 57 A CB -0.545 18.314 19.000 -0.235 0.000 0.821 57 A HN 0.453 nan 8.150 nan 0.000 0.443 58 L N -0.456 120.685 121.223 -0.136 0.000 2.042 58 L HA -0.183 4.158 4.340 0.001 0.000 0.210 58 L C 2.548 179.401 176.870 -0.028 0.000 1.076 58 L CA 1.280 56.091 54.840 -0.048 0.000 0.749 58 L CB -0.471 41.580 42.059 -0.013 0.000 0.893 58 L HN 0.266 nan 8.230 nan 0.000 0.432 59 V N -0.299 119.539 119.914 -0.125 0.000 2.358 59 V HA -0.293 3.828 4.120 0.001 0.000 0.246 59 V C 2.112 178.179 176.094 -0.045 0.000 1.047 59 V CA 2.044 64.282 62.300 -0.102 0.000 1.035 59 V CB -0.441 31.259 31.823 -0.206 0.000 0.658 59 V HN 0.478 nan 8.190 nan 0.000 0.452 60 D N 0.398 120.756 120.400 -0.070 0.000 2.178 60 D HA -0.152 4.489 4.640 0.001 0.000 0.202 60 D C 2.281 178.599 176.300 0.031 0.000 0.974 60 D CA 1.428 55.432 54.000 0.007 0.000 0.841 60 D CB -0.060 40.767 40.800 0.047 0.000 0.953 60 D HN 0.532 nan 8.370 nan 0.000 0.478 61 S N -1.130 114.581 115.700 0.018 0.000 2.447 61 S HA 0.048 4.518 4.470 0.001 0.000 0.233 61 S C 2.064 176.690 174.600 0.043 0.000 1.006 61 S CA 1.056 59.277 58.200 0.035 0.000 0.957 61 S CB -0.573 62.645 63.200 0.030 0.000 0.773 61 S HN 0.474 nan 8.310 nan 0.000 0.507 62 G N 1.093 109.919 108.800 0.045 0.000 2.175 62 G HA2 -0.279 3.681 3.960 0.001 0.000 0.265 62 G HA3 -0.279 3.681 3.960 0.001 0.000 0.265 62 G C 0.073 175.010 174.900 0.061 0.000 0.979 62 G CA 0.479 45.605 45.100 0.044 0.000 0.663 62 G HN 0.649 nan 8.290 nan 0.000 0.533 63 I N 1.360 121.987 120.570 0.093 0.000 2.471 63 I HA 0.202 4.373 4.170 0.001 0.000 0.286 63 I C 0.759 176.985 176.117 0.182 0.000 1.079 63 I CA -0.143 61.230 61.300 0.120 0.000 1.398 63 I CB 0.606 38.680 38.000 0.123 0.000 1.403 63 I HN 0.175 nan 8.210 nan 0.000 0.530 64 E N 6.789 127.056 120.200 0.111 0.000 2.313 64 E HA 0.448 4.798 4.350 0.001 0.000 0.276 64 E C -1.037 175.653 176.600 0.151 0.000 1.031 64 E CA -0.264 56.162 56.400 0.044 0.000 0.857 64 E CB 1.041 30.738 29.700 -0.007 0.000 1.040 64 E HN 0.432 nan 8.360 nan 0.000 0.408 65 F N -0.586 119.367 119.950 0.005 0.000 2.631 65 F HA 0.431 4.959 4.527 0.001 0.000 0.308 65 F C -0.178 175.630 175.800 0.014 0.000 1.097 65 F CA -1.022 56.984 58.000 0.010 0.000 0.952 65 F CB 1.249 40.258 39.000 0.016 0.000 1.307 65 F HN 0.160 nan 8.300 nan 0.000 0.450 66 D N 0.908 121.399 120.400 0.151 0.000 2.380 66 D HA 0.199 4.839 4.640 0.001 0.000 0.212 66 D C -0.105 176.293 176.300 0.162 0.000 1.021 66 D CA 0.940 54.976 54.000 0.061 0.000 0.884 66 D CB 1.567 42.396 40.800 0.048 0.000 1.001 66 D HN 0.237 nan 8.370 nan 0.000 0.506 67 V N 1.484 121.574 119.914 0.293 0.000 2.841 67 V HA 0.305 4.426 4.120 0.001 0.000 0.310 67 V C -0.958 175.332 176.094 0.327 0.000 1.090 67 V CA -0.983 61.479 62.300 0.270 0.000 0.930 67 V CB 2.985 34.909 31.823 0.168 0.000 1.014 67 V HN -0.101 nan 8.190 nan 0.000 0.425 68 L N 4.162 125.557 121.223 0.286 0.000 2.272 68 L HA 0.657 4.997 4.340 0.001 0.000 0.289 68 L C -1.041 175.937 176.870 0.181 0.000 1.032 68 L CA 0.037 54.963 54.840 0.143 0.000 0.810 68 L CB 0.870 43.014 42.059 0.141 0.000 1.205 68 L HN 0.613 nan 8.230 nan 0.000 0.422 69 F N 3.751 123.687 119.950 -0.023 0.000 2.482 69 F HA 0.774 5.301 4.527 0.001 0.000 0.331 69 F C 0.310 176.100 175.800 -0.018 0.000 1.115 69 F CA -0.507 57.485 58.000 -0.012 0.000 0.955 69 F CB 1.848 40.822 39.000 -0.043 0.000 1.136 69 F HN 0.516 nan 8.300 nan 0.000 0.452 70 G N 5.786 114.253 108.800 -0.556 0.000 2.502 70 G HA2 0.553 4.514 3.960 0.001 0.000 0.311 70 G HA3 0.553 4.514 3.960 0.001 0.000 0.311 70 G C -3.243 171.374 174.900 -0.472 0.000 1.270 70 G CA -1.800 43.101 45.100 -0.333 0.000 0.948 70 G HN 0.358 nan 8.290 nan 0.000 0.487 71 P HA 0.322 nan 4.420 nan 0.000 0.275 71 P C 0.220 177.475 177.300 -0.076 0.000 1.227 71 P CA -0.197 62.937 63.100 0.057 0.000 0.781 71 P CB 1.193 32.987 31.700 0.157 0.000 0.906 72 A N 2.888 125.635 122.820 -0.122 0.000 2.488 72 A HA 0.104 4.424 4.320 0.001 0.000 0.249 72 A C -0.027 177.451 177.584 -0.176 0.000 1.083 72 A CA 0.452 52.295 52.037 -0.323 0.000 0.768 72 A CB -0.576 18.089 19.000 -0.559 0.000 1.017 72 A HN 0.613 nan 8.150 nan 0.000 0.496 73 Y N 1.025 121.322 120.300 -0.006 0.000 2.558 73 Y HA 0.099 4.649 4.550 0.001 0.000 0.273 73 Y C 2.053 177.911 175.900 -0.071 0.000 1.100 73 Y CA 0.736 58.811 58.100 -0.042 0.000 1.276 73 Y CB 0.256 38.700 38.460 -0.028 0.000 1.196 73 Y HN 0.683 nan 8.280 nan 0.000 0.527 74 K N -0.089 120.378 120.400 0.111 0.000 2.362 74 K HA -0.046 4.274 4.320 0.001 0.000 0.200 74 K C 2.069 178.663 176.600 -0.010 0.000 1.046 74 K CA 1.001 57.319 56.287 0.052 0.000 0.952 74 K CB -0.261 32.279 32.500 0.066 0.000 0.753 74 K HN 0.364 nan 8.250 nan 0.000 0.466 75 G N 0.911 109.686 108.800 -0.043 0.000 2.551 75 G HA2 -0.110 3.851 3.960 0.001 0.000 0.216 75 G HA3 -0.110 3.851 3.960 0.001 0.000 0.216 75 G C 1.385 176.181 174.900 -0.173 0.000 1.137 75 G CA 0.064 45.106 45.100 -0.096 0.000 0.798 75 G HN 0.093 nan 8.290 nan 0.000 0.536 76 I N 1.605 122.041 120.570 -0.222 0.000 2.113 76 I HA -0.104 4.067 4.170 0.001 0.000 0.238 76 I C -0.025 175.927 176.117 -0.276 0.000 1.070 76 I CA 1.108 62.175 61.300 -0.389 0.000 1.332 76 I CB -0.930 36.694 38.000 -0.628 0.000 1.044 76 I HN 0.090 nan 8.210 nan 0.000 0.402 77 P HA -0.138 nan 4.420 nan 0.000 0.217 77 P C 1.908 179.126 177.300 -0.136 0.000 1.150 77 P CA 1.665 64.686 63.100 -0.133 0.000 0.832 77 P CB -0.087 31.570 31.700 -0.071 0.000 0.787 78 I N -0.233 120.239 120.570 -0.164 0.000 2.202 78 I HA -0.211 3.959 4.170 0.001 0.000 0.242 78 I C 2.442 178.384 176.117 -0.292 0.000 1.091 78 I CA 1.514 62.651 61.300 -0.271 0.000 1.368 78 I CB -0.895 36.886 38.000 -0.365 0.000 1.058 78 I HN -0.088 nan 8.210 nan 0.000 0.410 79 A N 0.385 123.077 122.820 -0.214 0.000 1.972 79 A HA -0.196 4.125 4.320 0.001 0.000 0.219 79 A C 2.351 179.887 177.584 -0.080 0.000 1.169 79 A CA 2.379 54.340 52.037 -0.126 0.000 0.635 79 A CB -0.998 17.970 19.000 -0.054 0.000 0.810 79 A HN 0.399 nan 8.150 nan 0.000 0.446 80 T N -1.187 113.302 114.554 -0.109 0.000 2.737 80 T HA -0.122 4.229 4.350 0.001 0.000 0.265 80 T C 2.100 176.714 174.700 -0.144 0.000 1.038 80 T CA 1.940 63.942 62.100 -0.163 0.000 1.144 80 T CB -0.491 68.277 68.868 -0.167 0.000 0.866 80 T HN 0.558 nan 8.240 nan 0.000 0.434 81 T N 0.919 115.404 114.554 -0.114 0.000 2.951 81 T HA -0.079 4.271 4.350 0.001 0.000 0.268 81 T C 2.053 176.720 174.700 -0.055 0.000 1.073 81 T CA 1.537 63.592 62.100 -0.075 0.000 1.134 81 T CB -0.603 68.236 68.868 -0.049 0.000 0.884 81 T HN 0.377 nan 8.240 nan 0.000 0.479 82 T N 1.429 115.934 114.554 -0.082 0.000 2.812 82 T HA 0.127 4.477 4.350 0.001 0.000 0.264 82 T C 2.279 176.976 174.700 -0.004 0.000 1.042 82 T CA 1.099 63.175 62.100 -0.040 0.000 1.140 82 T CB -0.593 68.215 68.868 -0.099 0.000 0.870 82 T HN 0.445 nan 8.240 nan 0.000 0.445 83 A N 1.023 123.828 122.820 -0.025 0.000 1.933 83 A HA -0.029 4.292 4.320 0.001 0.000 0.218 83 A C 2.553 180.126 177.584 -0.019 0.000 1.175 83 A CA 1.168 53.204 52.037 -0.002 0.000 0.628 83 A CB -0.967 18.012 19.000 -0.035 0.000 0.814 83 A HN 0.350 nan 8.150 nan 0.000 0.444 84 V N -0.207 119.677 119.914 -0.050 0.000 2.343 84 V HA -0.237 3.883 4.120 0.001 0.000 0.247 84 V C 3.051 179.160 176.094 0.024 0.000 1.051 84 V CA 1.896 64.174 62.300 -0.037 0.000 1.036 84 V CB -1.196 30.595 31.823 -0.052 0.000 0.654 84 V HN 0.614 nan 8.190 nan 0.000 0.451 85 A N -0.200 122.668 122.820 0.080 0.000 1.877 85 A HA -0.164 4.156 4.320 0.001 0.000 0.216 85 A C 2.216 179.960 177.584 0.266 0.000 1.186 85 A CA 1.812 53.976 52.037 0.212 0.000 0.620 85 A CB -0.583 18.498 19.000 0.135 0.000 0.822 85 A HN 0.490 nan 8.150 nan 0.000 0.443 86 L N -0.772 120.563 121.223 0.186 0.000 2.042 86 L HA -0.239 4.102 4.340 0.001 0.000 0.210 86 L C 3.091 180.049 176.870 0.146 0.000 1.076 86 L CA 1.223 56.179 54.840 0.193 0.000 0.749 86 L CB -0.516 41.607 42.059 0.107 0.000 0.893 86 L HN 0.459 nan 8.230 nan 0.000 0.432 87 A N -0.301 122.556 122.820 0.062 0.000 1.855 87 A HA -0.193 4.128 4.320 0.001 0.000 0.215 87 A C 1.958 179.506 177.584 -0.059 0.000 1.191 87 A CA 1.850 53.888 52.037 0.003 0.000 0.613 87 A CB -0.476 18.510 19.000 -0.022 0.000 0.829 87 A HN 0.340 nan 8.150 nan 0.000 0.442 88 D N -1.194 119.124 120.400 -0.136 0.000 2.194 88 D HA -0.051 4.589 4.640 0.001 0.000 0.204 88 D C 1.368 177.343 176.300 -0.542 0.000 0.964 88 D CA 1.092 54.877 54.000 -0.358 0.000 0.846 88 D CB -0.241 40.237 40.800 -0.537 0.000 0.962 88 D HN 0.628 nan 8.370 nan 0.000 0.490 89 H N -1.438 117.586 119.070 -0.078 0.000 2.874 89 H HA 0.177 4.734 4.556 0.001 0.000 0.264 89 H C 0.794 175.851 175.328 -0.452 0.000 1.007 89 H CA 0.342 56.245 56.048 -0.242 0.000 1.207 89 H CB 0.836 30.426 29.762 -0.286 0.000 1.487 89 H HN 0.302 nan 8.280 nan 0.000 0.505 90 H N -0.098 118.995 119.070 0.039 0.000 3.058 90 H HA 0.048 4.605 4.556 0.001 0.000 0.266 90 H C -0.024 175.301 175.328 -0.006 0.000 1.135 90 H CA -0.025 56.035 56.048 0.020 0.000 1.174 90 H CB 1.290 31.068 29.762 0.027 0.000 1.581 90 H HN 0.127 nan 8.280 nan 0.000 0.553 91 D N 1.330 121.759 120.400 0.048 0.000 2.737 91 D HA -0.157 4.484 4.640 0.001 0.000 0.233 91 D C -0.680 175.639 176.300 0.030 0.000 1.155 91 D CA 0.323 54.332 54.000 0.015 0.000 0.667 91 D CB -1.215 39.584 40.800 -0.003 0.000 1.060 91 D HN 0.086 nan 8.370 nan 0.000 0.427 92 V N 1.446 121.394 119.914 0.056 0.000 2.334 92 V HA 0.241 4.362 4.120 0.001 0.000 0.281 92 V C 0.196 176.303 176.094 0.021 0.000 1.016 92 V CA -0.783 61.532 62.300 0.025 0.000 0.832 92 V CB 1.758 33.595 31.823 0.024 0.000 0.999 92 V HN 0.074 nan 8.190 nan 0.000 0.439 93 D N 3.552 123.952 120.400 0.001 0.000 2.479 93 D HA 0.190 4.830 4.640 0.001 0.000 0.218 93 D C 0.092 176.405 176.300 0.021 0.000 1.131 93 D CA 0.206 54.211 54.000 0.010 0.000 0.916 93 D CB 1.018 41.819 40.800 0.001 0.000 1.022 93 D HN 0.499 nan 8.370 nan 0.000 0.515 94 T N 3.244 117.833 114.554 0.059 0.000 2.837 94 T HA 0.499 4.850 4.350 0.001 0.000 0.285 94 T C -2.378 172.411 174.700 0.149 0.000 0.984 94 T CA -1.932 60.229 62.100 0.102 0.000 1.049 94 T CB 0.914 69.917 68.868 0.226 0.000 0.947 94 T HN 0.157 nan 8.240 nan 0.000 0.472 95 P HA 0.173 nan 4.420 nan 0.000 0.266 95 P C -1.466 175.992 177.300 0.264 0.000 1.195 95 P CA 0.022 63.229 63.100 0.178 0.000 0.768 95 P CB 0.065 31.837 31.700 0.120 0.000 0.838 96 Y N 1.949 122.296 120.300 0.078 0.000 2.536 96 Y HA 0.750 5.300 4.550 0.001 0.000 0.347 96 Y C -1.209 174.730 175.900 0.064 0.000 1.000 96 Y CA -1.603 56.545 58.100 0.079 0.000 1.051 96 Y CB 1.006 39.505 38.460 0.065 0.000 1.259 96 Y HN 0.590 nan 8.280 nan 0.000 0.468 97 C N 5.175 124.296 119.300 -0.297 0.000 3.086 97 C HA 0.899 5.360 4.460 0.001 0.000 0.311 97 C C -1.637 173.020 174.990 -0.556 0.000 1.260 97 C CA -0.906 57.833 59.018 -0.465 0.000 1.426 97 C CB 0.490 28.211 27.740 -0.031 0.000 1.826 97 C HN 1.018 nan 8.230 nan 0.000 0.474 98 F N 3.570 123.092 119.950 -0.713 0.000 2.668 98 F HA 0.683 5.210 4.527 0.001 0.000 0.309 98 F C -0.790 174.760 175.800 -0.416 0.000 1.117 98 F CA -0.761 56.715 58.000 -0.873 0.000 0.951 98 F CB 0.916 39.551 39.000 -0.609 0.000 1.323 98 F HN 0.670 nan 8.300 nan 0.000 0.451 99 N N 1.114 119.733 118.700 -0.135 0.000 2.485 99 N HA 0.593 5.334 4.740 0.001 0.000 0.280 99 N C -1.117 174.382 175.510 -0.019 0.000 1.205 99 N CA -0.801 52.238 53.050 -0.018 0.000 0.959 99 N CB 1.744 40.330 38.487 0.164 0.000 1.206 99 N HN 0.864 nan 8.380 nan 0.000 0.545 100 R N -0.328 120.141 120.500 -0.051 0.000 2.843 100 R HA 0.524 4.864 4.340 0.001 0.000 0.232 100 R C -0.067 176.197 176.300 -0.060 0.000 1.305 100 R CA -0.711 55.357 56.100 -0.054 0.000 1.096 100 R CB 1.037 31.320 30.300 -0.029 0.000 1.455 100 R HN 0.553 nan 8.270 nan 0.000 0.520 112 L N 0.955 122.100 121.223 -0.129 0.000 2.409 112 L HA 0.726 5.067 4.340 0.001 0.000 0.262 112 L C -0.883 175.780 176.870 -0.345 0.000 0.992 112 L CA -1.109 53.600 54.840 -0.219 0.000 0.817 112 L CB 2.272 44.249 42.059 -0.137 0.000 1.350 112 L HN 0.208 nan 8.230 nan 0.000 0.411 113 V N 1.382 120.905 119.914 -0.651 0.000 2.459 113 V HA 0.918 5.039 4.120 0.001 0.000 0.295 113 V C 0.595 176.233 176.094 -0.759 0.000 1.029 113 V CA 0.500 62.362 62.300 -0.731 0.000 0.874 113 V CB 0.954 32.142 31.823 -1.059 0.000 0.985 113 V HN 1.077 nan 8.190 nan 0.000 0.438 114 G N 3.850 112.390 108.800 -0.433 0.000 2.516 114 G HA2 -0.150 3.811 3.960 0.001 0.000 0.220 114 G HA3 -0.150 3.811 3.960 0.001 0.000 0.220 114 G C 0.162 174.939 174.900 -0.205 0.000 1.165 114 G CA 0.022 44.914 45.100 -0.347 0.000 1.013 114 G HN 1.180 nan 8.290 nan 0.000 0.590 115 S N 0.190 115.788 115.700 -0.169 0.000 2.589 115 S HA 0.475 4.946 4.470 0.001 0.000 0.265 115 S C 0.672 175.229 174.600 -0.072 0.000 1.342 115 S CA 0.738 58.899 58.200 -0.065 0.000 1.005 115 S CB 0.405 63.607 63.200 0.003 0.000 0.909 115 S HN 0.642 nan 8.310 nan 0.000 0.555 116 K N 1.380 121.760 120.400 -0.034 0.000 2.202 116 K HA 0.271 4.591 4.320 0.001 0.000 0.264 116 K C -0.514 176.084 176.600 -0.005 0.000 1.010 116 K CA -0.283 55.988 56.287 -0.027 0.000 0.940 116 K CB 0.404 32.891 32.500 -0.020 0.000 0.983 116 K HN 0.566 nan 8.250 nan 0.000 0.475 117 L N 3.423 124.641 121.223 -0.009 0.000 2.401 117 L HA 0.147 4.487 4.340 0.001 0.000 0.283 117 L C 0.113 176.971 176.870 -0.020 0.000 1.151 117 L CA 0.297 55.130 54.840 -0.013 0.000 0.942 117 L CB -0.090 41.934 42.059 -0.057 0.000 1.283 117 L HN 0.671 nan 8.230 nan 0.000 0.442 118 E N 1.965 122.164 120.200 -0.002 0.000 2.383 118 E HA 0.577 4.928 4.350 0.001 0.000 0.275 118 E C 0.173 176.779 176.600 0.010 0.000 0.918 118 E CA 0.016 56.414 56.400 -0.003 0.000 0.764 118 E CB 2.123 31.822 29.700 -0.001 0.000 1.252 118 E HN 0.517 nan 8.360 nan 0.000 0.449 119 G N 2.445 111.249 108.800 0.006 0.000 2.552 119 G HA2 -0.308 3.653 3.960 0.001 0.000 0.265 119 G HA3 -0.308 3.653 3.960 0.001 0.000 0.265 119 G C -0.631 174.283 174.900 0.023 0.000 1.234 119 G CA -0.020 45.089 45.100 0.014 0.000 0.944 119 G HN 0.596 nan 8.290 nan 0.000 0.568 120 R N -0.447 120.080 120.500 0.045 0.000 2.267 120 R HA 0.469 4.810 4.340 0.001 0.000 0.319 120 R C -0.201 176.163 176.300 0.106 0.000 1.067 120 R CA -0.400 55.740 56.100 0.067 0.000 0.936 120 R CB 1.249 31.599 30.300 0.084 0.000 1.006 120 R HN 0.388 nan 8.270 nan 0.000 0.452 121 V N 5.097 125.045 119.914 0.056 0.000 2.370 121 V HA 0.240 4.361 4.120 0.001 0.000 0.279 121 V C -0.125 175.975 176.094 0.011 0.000 1.029 121 V CA -0.720 61.605 62.300 0.041 0.000 0.870 121 V CB 1.367 33.156 31.823 -0.057 0.000 0.984 121 V HN 0.652 nan 8.190 nan 0.000 0.451 122 M N 6.456 126.042 119.600 -0.023 0.000 2.180 122 M HA 0.531 5.011 4.480 0.001 0.000 0.350 122 M C -1.175 175.056 176.300 -0.115 0.000 1.125 122 M CA -0.157 55.031 55.300 -0.187 0.000 1.031 122 M CB 1.116 33.309 32.600 -0.678 0.000 1.623 122 M HN 0.628 nan 8.290 nan 0.000 0.451 123 L N 7.039 128.222 121.223 -0.067 0.000 2.282 123 L HA 0.813 5.153 4.340 0.001 0.000 0.288 123 L C -1.201 175.662 176.870 -0.012 0.000 1.033 123 L CA -0.834 54.019 54.840 0.022 0.000 0.807 123 L CB 1.148 43.212 42.059 0.008 0.000 1.209 123 L HN 0.712 nan 8.230 nan 0.000 0.423 124 V N 1.080 120.987 119.914 -0.012 0.000 2.555 124 V HA 0.756 4.876 4.120 0.001 0.000 0.302 124 V C -0.890 175.179 176.094 -0.042 0.000 1.038 124 V CA -0.508 61.763 62.300 -0.047 0.000 0.887 124 V CB 1.680 33.398 31.823 -0.176 0.000 0.991 124 V HN 0.765 nan 8.190 nan 0.000 0.434 125 D N 1.089 121.501 120.400 0.019 0.000 2.665 125 D HA 0.265 4.906 4.640 0.001 0.000 0.287 125 D C 0.037 176.423 176.300 0.144 0.000 1.266 125 D CA 0.162 54.186 54.000 0.039 0.000 0.830 125 D CB 2.604 43.435 40.800 0.052 0.000 1.356 125 D HN 0.716 nan 8.370 nan 0.000 0.437 126 D N -0.579 119.908 120.400 0.146 0.000 2.110 126 D HA -0.011 4.629 4.640 0.001 0.000 0.202 126 D C 1.041 177.463 176.300 0.203 0.000 0.975 126 D CA 1.287 55.428 54.000 0.235 0.000 0.839 126 D CB -0.044 40.876 40.800 0.199 0.000 0.996 126 D HN 0.246 nan 8.370 nan 0.000 0.464 127 V N -3.271 116.720 119.914 0.129 0.000 3.232 127 V HA 0.554 4.674 4.120 0.001 0.000 0.303 127 V C -1.054 175.077 176.094 0.062 0.000 1.311 127 V CA -1.318 61.032 62.300 0.083 0.000 1.061 127 V CB 2.113 33.981 31.823 0.074 0.000 1.085 127 V HN 0.002 nan 8.190 nan 0.000 0.447 128 I N 2.521 123.117 120.570 0.043 0.000 2.382 128 I HA 0.664 4.835 4.170 0.001 0.000 0.285 128 I C 0.346 176.485 176.117 0.037 0.000 1.007 128 I CA -0.011 61.316 61.300 0.044 0.000 1.142 128 I CB 1.756 39.784 38.000 0.046 0.000 1.289 128 I HN 1.062 nan 8.210 nan 0.000 0.453 134 I N 0.035 120.613 120.570 0.013 0.000 3.265 134 I HA 0.150 4.320 4.170 0.001 0.000 0.282 134 I C 2.198 178.223 176.117 -0.154 0.000 1.207 134 I CA 0.834 62.095 61.300 -0.064 0.000 1.449 134 I CB -0.219 37.722 38.000 -0.099 0.000 1.121 134 I HN 0.372 nan 8.210 nan 0.000 0.442 135 R N 1.940 122.412 120.500 -0.047 0.000 2.103 135 R HA -0.252 4.089 4.340 0.001 0.000 0.242 135 R C 2.201 178.474 176.300 -0.045 0.000 1.142 135 R CA 2.057 58.156 56.100 -0.001 0.000 0.960 135 R CB -0.182 30.235 30.300 0.195 0.000 0.858 135 R HN 0.405 nan 8.270 nan 0.000 0.439 136 E N -0.062 120.127 120.200 -0.018 0.000 2.085 136 E HA -0.204 4.146 4.350 0.001 0.000 0.194 136 E C 1.765 178.330 176.600 -0.058 0.000 0.994 136 E CA 1.953 58.344 56.400 -0.016 0.000 0.801 136 E CB 0.007 29.712 29.700 0.008 0.000 0.743 136 E HN 0.531 nan 8.360 nan 0.000 0.453 137 S N 0.125 115.776 115.700 -0.082 0.000 2.387 137 S HA -0.118 4.352 4.470 0.001 0.000 0.226 137 S C 2.015 176.405 174.600 -0.349 0.000 1.026 137 S CA 0.865 58.961 58.200 -0.172 0.000 0.972 137 S CB -0.167 63.025 63.200 -0.014 0.000 0.814 137 S HN 0.186 nan 8.310 nan 0.000 0.477 138 M N 1.799 121.179 119.600 -0.367 0.000 2.149 138 M HA -0.037 4.444 4.480 0.001 0.000 0.261 138 M C 2.316 178.485 176.300 -0.218 0.000 1.064 138 M CA 1.565 56.621 55.300 -0.407 0.000 1.102 138 M CB -1.354 30.813 32.600 -0.721 0.000 1.369 138 M HN 0.547 nan 8.290 nan 0.000 0.408 139 E N 0.484 120.602 120.200 -0.136 0.000 2.150 139 E HA -0.105 4.246 4.350 0.001 0.000 0.193 139 E C 2.131 178.682 176.600 -0.082 0.000 0.985 139 E CA 0.598 56.964 56.400 -0.056 0.000 0.814 139 E CB 0.072 29.765 29.700 -0.012 0.000 0.752 139 E HN 0.455 nan 8.360 nan 0.000 0.466 140 L N 0.490 121.638 121.223 -0.125 0.000 2.093 140 L HA -0.140 4.200 4.340 0.001 0.000 0.208 140 L C 2.352 179.126 176.870 -0.160 0.000 1.085 140 L CA 0.691 55.456 54.840 -0.125 0.000 0.755 140 L CB -0.219 41.763 42.059 -0.128 0.000 0.904 140 L HN 0.251 nan 8.230 nan 0.000 0.435 141 I N -0.772 119.658 120.570 -0.233 0.000 2.179 141 I HA -0.284 3.887 4.170 0.001 0.000 0.242 141 I C 2.657 178.702 176.117 -0.120 0.000 1.088 141 I CA 1.064 62.234 61.300 -0.216 0.000 1.357 141 I CB -0.238 37.601 38.000 -0.267 0.000 1.051 141 I HN 0.342 nan 8.210 nan 0.000 0.409 142 Q N 0.580 120.324 119.800 -0.092 0.000 2.079 142 Q HA -0.105 4.235 4.340 0.001 0.000 0.200 142 Q C 2.444 178.420 176.000 -0.040 0.000 0.974 142 Q CA 1.742 57.518 55.803 -0.046 0.000 0.840 142 Q CB -0.683 28.046 28.738 -0.015 0.000 0.898 142 Q HN 0.537 nan 8.270 nan 0.000 0.430 143 A N 1.990 124.783 122.820 -0.045 0.000 1.917 143 A HA -0.207 4.114 4.320 0.001 0.000 0.219 143 A C 1.745 179.307 177.584 -0.037 0.000 1.182 143 A CA 1.708 53.724 52.037 -0.036 0.000 0.633 143 A CB -0.666 18.312 19.000 -0.036 0.000 0.819 143 A HN 0.450 nan 8.150 nan 0.000 0.448 144 N N -0.280 118.390 118.700 -0.050 0.000 2.521 144 N HA -0.015 4.726 4.740 0.001 0.000 0.188 144 N C -0.519 174.969 175.510 -0.036 0.000 1.146 144 N CA 0.735 53.759 53.050 -0.043 0.000 0.893 144 N CB 0.005 38.460 38.487 -0.053 0.000 0.975 144 N HN 0.488 nan 8.380 nan 0.000 0.451 145 K N -0.536 119.843 120.400 -0.035 0.000 3.117 145 K HA -0.173 4.148 4.320 0.001 0.000 0.269 145 K C -0.199 176.385 176.600 -0.027 0.000 1.098 145 K CA 0.273 56.544 56.287 -0.026 0.000 0.785 145 K CB -1.661 30.828 32.500 -0.018 0.000 1.242 145 K HN 0.264 nan 8.250 nan 0.000 0.491 146 A N 0.614 123.409 122.820 -0.041 0.000 2.239 146 A HA 0.481 4.802 4.320 0.001 0.000 0.303 146 A C -0.135 177.429 177.584 -0.034 0.000 1.114 146 A CA -0.400 51.614 52.037 -0.037 0.000 0.871 146 A CB 0.667 19.634 19.000 -0.055 0.000 1.201 146 A HN 0.228 nan 8.150 nan 0.000 0.506 147 D N -0.532 119.854 120.400 -0.023 0.000 2.342 147 D HA 0.428 5.069 4.640 0.001 0.000 0.243 147 D C -1.490 174.797 176.300 -0.021 0.000 1.019 147 D CA -0.356 53.636 54.000 -0.014 0.000 0.864 147 D CB 1.666 42.468 40.800 0.004 0.000 1.315 147 D HN 0.267 nan 8.370 nan 0.000 0.468 148 L N 3.332 124.543 121.223 -0.021 0.000 2.268 148 L HA 0.457 4.798 4.340 0.001 0.000 0.289 148 L C 0.828 177.698 176.870 0.001 0.000 1.064 148 L CA -0.041 54.779 54.840 -0.032 0.000 0.824 148 L CB 0.671 42.707 42.059 -0.039 0.000 1.202 148 L HN 0.504 nan 8.230 nan 0.000 0.433 149 A N 3.723 126.551 122.820 0.013 0.000 2.021 149 A HA 0.615 4.936 4.320 0.001 0.000 0.216 149 A C 0.994 178.594 177.584 0.026 0.000 1.163 149 A CA 0.921 52.982 52.037 0.040 0.000 0.676 149 A CB -0.433 18.622 19.000 0.091 0.000 0.818 149 A HN 0.943 nan 8.150 nan 0.000 0.453 150 G N -2.864 105.934 108.800 -0.003 0.000 2.316 150 G HA2 0.454 4.414 3.960 0.001 0.000 0.296 150 G HA3 0.454 4.414 3.960 0.001 0.000 0.296 150 G C -1.840 173.040 174.900 -0.032 0.000 1.399 150 G CA 0.012 45.107 45.100 -0.008 0.000 0.833 150 G HN 0.607 nan 8.290 nan 0.000 0.565 151 V N 0.337 120.241 119.914 -0.017 0.000 2.623 151 V HA 0.685 4.805 4.120 0.001 0.000 0.304 151 V C -0.996 175.100 176.094 0.003 0.000 1.054 151 V CA -0.675 61.617 62.300 -0.013 0.000 0.882 151 V CB 1.533 33.355 31.823 -0.001 0.000 1.002 151 V HN 0.943 nan 8.190 nan 0.000 0.424 152 L N 7.276 128.510 121.223 0.018 0.000 2.333 152 L HA 0.904 5.244 4.340 0.001 0.000 0.280 152 L C -0.340 176.615 176.870 0.141 0.000 1.004 152 L CA -0.162 54.710 54.840 0.054 0.000 0.820 152 L CB 1.816 43.911 42.059 0.061 0.000 1.247 152 L HN 0.601 nan 8.230 nan 0.000 0.416 153 V N 2.178 122.145 119.914 0.089 0.000 3.113 153 V HA 0.879 4.999 4.120 0.001 0.000 0.316 153 V C 0.875 176.955 176.094 -0.024 0.000 1.125 153 V CA -0.044 62.327 62.300 0.119 0.000 1.026 153 V CB 0.924 32.782 31.823 0.058 0.000 1.080 153 V HN 0.838 nan 8.190 nan 0.000 0.444 154 A N 1.549 124.379 122.820 0.015 0.000 1.873 154 A HA 0.327 4.648 4.320 0.001 0.000 0.215 154 A C 0.872 178.314 177.584 -0.236 0.000 1.186 154 A CA 1.929 53.857 52.037 -0.181 0.000 0.616 154 A CB -0.317 18.824 19.000 0.234 0.000 0.823 154 A HN 0.968 nan 8.150 nan 0.000 0.442 155 I N -1.003 119.434 120.570 -0.222 0.000 2.686 155 I HA 0.348 4.518 4.170 0.001 0.000 0.295 155 I C -2.128 173.869 176.117 -0.199 0.000 1.114 155 I CA -0.904 60.202 61.300 -0.324 0.000 1.038 155 I CB 2.232 39.765 38.000 -0.779 0.000 1.238 155 I HN 0.086 nan 8.210 nan 0.000 0.420 156 D N 6.407 126.717 120.400 -0.149 0.000 2.414 156 D HA 0.335 4.976 4.640 0.001 0.000 0.232 156 D C 0.586 176.847 176.300 -0.065 0.000 1.070 156 D CA -0.356 53.595 54.000 -0.081 0.000 0.839 156 D CB 1.361 42.130 40.800 -0.053 0.000 1.079 156 D HN 0.498 nan 8.370 nan 0.000 0.521 157 R N 2.260 122.741 120.500 -0.031 0.000 2.235 157 R HA -0.009 4.332 4.340 0.001 0.000 0.213 157 R C 0.330 176.652 176.300 0.036 0.000 1.059 157 R CA 0.242 56.361 56.100 0.031 0.000 0.997 157 R CB -0.098 30.241 30.300 0.063 0.000 0.884 157 R HN 0.584 nan 8.270 nan 0.000 0.462 158 Q N 0.679 120.487 119.800 0.013 0.000 2.435 158 Q HA -0.209 4.132 4.340 0.001 0.000 0.312 158 Q C -1.023 174.995 176.000 0.031 0.000 1.333 158 Q CA 0.900 56.713 55.803 0.016 0.000 0.883 158 Q CB -1.151 27.591 28.738 0.008 0.000 1.170 158 Q HN 0.496 nan 8.270 nan 0.000 0.443 159 E N -0.146 120.074 120.200 0.034 0.000 2.299 159 E HA 0.542 4.893 4.350 0.001 0.000 0.260 159 E C -0.433 176.183 176.600 0.027 0.000 0.944 159 E CA -1.010 55.412 56.400 0.038 0.000 0.815 159 E CB 1.689 31.416 29.700 0.046 0.000 1.252 159 E HN 0.025 nan 8.360 nan 0.000 0.418 160 K N 0.008 120.423 120.400 0.026 0.000 2.106 160 K HA 0.423 4.744 4.320 0.001 0.000 0.246 160 K C 0.156 176.768 176.600 0.019 0.000 0.987 160 K CA -0.466 55.833 56.287 0.020 0.000 0.904 160 K CB 1.318 33.829 32.500 0.018 0.000 1.071 160 K HN 0.596 nan 8.250 nan 0.000 0.453 167 A N 3.017 125.853 122.820 0.026 0.000 1.855 167 A HA 0.109 4.430 4.320 0.001 0.000 0.215 167 A C 1.816 179.428 177.584 0.047 0.000 1.191 167 A CA 1.700 53.760 52.037 0.038 0.000 0.613 167 A CB -0.925 18.098 19.000 0.038 0.000 0.829 167 A HN 0.781 nan 8.150 nan 0.000 0.442 168 I N 0.182 120.775 120.570 0.038 0.000 2.163 168 I HA -0.294 3.876 4.170 0.001 0.000 0.243 168 I C 2.695 178.837 176.117 0.042 0.000 1.085 168 I CA 1.796 63.121 61.300 0.042 0.000 1.347 168 I CB -0.518 37.498 38.000 0.027 0.000 1.044 168 I HN 0.412 nan 8.210 nan 0.000 0.408 169 Q N -0.621 119.195 119.800 0.028 0.000 2.167 169 Q HA -0.246 4.094 4.340 0.001 0.000 0.202 169 Q C 2.121 178.128 176.000 0.012 0.000 0.970 169 Q CA 1.343 57.157 55.803 0.019 0.000 0.855 169 Q CB -0.136 28.609 28.738 0.011 0.000 0.911 169 Q HN 0.427 nan 8.270 nan 0.000 0.438 170 E N 0.461 120.670 120.200 0.014 0.000 2.077 170 E HA -0.148 4.203 4.350 0.001 0.000 0.193 170 E C 1.817 178.414 176.600 -0.005 0.000 0.989 170 E CA 0.979 57.375 56.400 -0.008 0.000 0.800 170 E CB -0.047 29.657 29.700 0.006 0.000 0.746 170 E HN 0.091 nan 8.360 nan 0.000 0.452 171 V N 0.982 120.950 119.914 0.090 0.000 2.343 171 V HA -0.254 3.867 4.120 0.001 0.000 0.247 171 V C 2.100 178.305 176.094 0.185 0.000 1.051 171 V CA 2.275 64.722 62.300 0.245 0.000 1.036 171 V CB -0.519 31.443 31.823 0.231 0.000 0.654 171 V HN 0.330 nan 8.190 nan 0.000 0.451 172 E N -0.296 119.958 120.200 0.089 0.000 2.077 172 E HA -0.234 4.117 4.350 0.001 0.000 0.193 172 E C 2.490 179.099 176.600 0.015 0.000 0.989 172 E CA 1.053 57.490 56.400 0.061 0.000 0.800 172 E CB -0.220 29.503 29.700 0.038 0.000 0.746 172 E HN 0.348 nan 8.360 nan 0.000 0.452 173 R N 1.074 121.556 120.500 -0.031 0.000 2.073 173 R HA -0.136 4.205 4.340 0.001 0.000 0.229 173 R C 1.096 177.303 176.300 -0.155 0.000 1.120 173 R CA 1.513 57.569 56.100 -0.073 0.000 0.967 173 R CB -0.013 30.244 30.300 -0.070 0.000 0.862 173 R HN 0.114 nan 8.270 nan 0.000 0.436 174 D N -0.703 119.514 120.400 -0.306 0.000 2.213 174 D HA -0.058 4.582 4.640 0.001 0.000 0.205 174 D C 1.111 176.983 176.300 -0.713 0.000 0.961 174 D CA 1.016 54.637 54.000 -0.632 0.000 0.853 174 D CB 0.018 40.167 40.800 -1.086 0.000 0.967 174 D HN 0.259 nan 8.370 nan 0.000 0.496 175 F N -1.033 118.910 119.950 -0.012 0.000 2.746 175 F HA 0.343 4.870 4.527 0.001 0.000 0.313 175 F C 1.714 177.505 175.800 -0.015 0.000 1.095 175 F CA 0.062 58.052 58.000 -0.017 0.000 1.224 175 F CB 0.395 39.382 39.000 -0.022 0.000 1.060 175 F HN -0.035 nan 8.300 nan 0.000 0.584 176 G N 1.090 109.953 108.800 0.105 0.000 2.147 176 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 176 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 176 G C 0.078 175.018 174.900 0.065 0.000 1.005 176 G CA -0.027 45.110 45.100 0.062 0.000 0.713 176 G HN 0.621 nan 8.290 nan 0.000 0.515 177 C N -0.963 118.388 119.300 0.085 0.000 2.507 177 C HA 0.970 5.431 4.460 0.001 0.000 0.319 177 C C 0.779 175.801 174.990 0.054 0.000 1.208 177 C CA -0.621 58.433 59.018 0.061 0.000 1.619 177 C CB 1.420 29.193 27.740 0.055 0.000 2.230 177 C HN 1.776 nan 8.230 nan 0.000 0.492 178 A N 2.638 125.480 122.820 0.038 0.000 2.401 178 A HA 0.606 4.926 4.320 0.001 0.000 0.259 178 A C -0.049 177.552 177.584 0.029 0.000 1.103 178 A CA -0.272 51.784 52.037 0.032 0.000 0.789 178 A CB 0.167 19.182 19.000 0.025 0.000 1.035 178 A HN 1.235 nan 8.150 nan 0.000 0.491 179 V N 4.132 124.063 119.914 0.028 0.000 2.465 179 V HA 0.380 4.501 4.120 0.001 0.000 0.279 179 V C 0.342 176.442 176.094 0.011 0.000 1.045 179 V CA -0.035 62.279 62.300 0.022 0.000 0.938 179 V CB 0.599 32.438 31.823 0.028 0.000 0.986 179 V HN 0.756 nan 8.190 nan 0.000 0.467 180 I N 2.548 123.121 120.570 0.004 0.000 2.863 180 I HA 0.980 5.151 4.170 0.001 0.000 0.311 180 I C -0.026 176.078 176.117 -0.023 0.000 1.026 180 I CA -0.478 60.819 61.300 -0.005 0.000 1.077 180 I CB 2.431 40.431 38.000 -0.000 0.000 1.262 180 I HN 0.614 nan 8.210 nan 0.000 0.461 181 S N 2.485 118.160 115.700 -0.042 0.000 2.564 181 S HA 0.558 5.028 4.470 0.001 0.000 0.274 181 S C 0.465 174.996 174.600 -0.116 0.000 1.124 181 S CA -0.885 57.260 58.200 -0.091 0.000 0.869 181 S CB 1.745 64.891 63.200 -0.090 0.000 1.105 181 S HN 0.727 nan 8.310 nan 0.000 0.472 182 I N 0.822 121.245 120.570 -0.245 0.000 2.142 182 I HA -0.046 4.125 4.170 0.001 0.000 0.240 182 I C 0.979 177.026 176.117 -0.117 0.000 1.078 182 I CA 1.276 62.431 61.300 -0.241 0.000 1.343 182 I CB -0.405 37.175 38.000 -0.700 0.000 1.046 182 I HN 0.681 nan 8.210 nan 0.000 0.405 183 V N -2.766 117.060 119.914 -0.148 0.000 3.156 183 V HA 0.813 4.934 4.120 0.001 0.000 0.310 183 V C -0.433 175.599 176.094 -0.103 0.000 1.234 183 V CA -0.485 61.769 62.300 -0.078 0.000 1.065 183 V CB 1.660 33.484 31.823 0.001 0.000 1.088 183 V HN 0.253 nan 8.190 nan 0.000 0.451 184 S N -0.095 115.552 115.700 -0.089 0.000 2.720 184 S HA 0.600 5.070 4.470 0.001 0.000 0.287 184 S C 0.336 174.872 174.600 -0.106 0.000 1.168 184 S CA -0.093 58.050 58.200 -0.095 0.000 0.832 184 S CB 1.494 64.659 63.200 -0.059 0.000 1.166 184 S HN 1.264 nan 8.310 nan 0.000 0.493 185 L N 1.452 122.617 121.223 -0.097 0.000 2.079 185 L HA 0.023 4.364 4.340 0.001 0.000 0.210 185 L C 2.435 179.261 176.870 -0.073 0.000 1.081 185 L CA 2.520 57.289 54.840 -0.118 0.000 0.752 185 L CB -1.450 40.573 42.059 -0.061 0.000 0.896 185 L HN 0.968 nan 8.230 nan 0.000 0.433 186 T N -0.993 113.536 114.554 -0.042 0.000 2.881 186 T HA -0.124 4.227 4.350 0.001 0.000 0.270 186 T C 1.368 176.059 174.700 -0.015 0.000 1.068 186 T CA 1.320 63.406 62.100 -0.023 0.000 1.131 186 T CB -0.280 68.579 68.868 -0.015 0.000 0.871 186 T HN 0.385 nan 8.240 nan 0.000 0.479 187 D N 1.025 121.411 120.400 -0.023 0.000 2.183 187 D HA 0.105 4.746 4.640 0.001 0.000 0.205 187 D C 2.206 178.526 176.300 0.034 0.000 0.962 187 D CA 0.412 54.411 54.000 -0.002 0.000 0.849 187 D CB -0.251 40.535 40.800 -0.025 0.000 0.978 187 D HN 0.307 nan 8.370 nan 0.000 0.488 188 L N 0.725 121.948 121.223 -0.000 0.000 2.043 188 L HA -0.169 4.172 4.340 0.001 0.000 0.212 188 L C 2.505 179.441 176.870 0.109 0.000 1.075 188 L CA 1.002 55.875 54.840 0.054 0.000 0.752 188 L CB -0.379 41.657 42.059 -0.038 0.000 0.891 188 L HN 0.038 nan 8.230 nan 0.000 0.432 189 I N -0.698 119.893 120.570 0.035 0.000 2.233 189 I HA -0.232 3.939 4.170 0.001 0.000 0.243 189 I C 2.502 178.637 176.117 0.029 0.000 1.093 189 I CA 1.394 62.703 61.300 0.014 0.000 1.380 189 I CB -0.624 37.372 38.000 -0.007 0.000 1.067 189 I HN 0.247 nan 8.210 nan 0.000 0.413 190 T N 0.311 114.887 114.554 0.037 0.000 2.721 190 T HA -0.288 4.063 4.350 0.001 0.000 0.268 190 T C 1.723 176.458 174.700 0.058 0.000 1.038 190 T CA 1.809 63.929 62.100 0.033 0.000 1.145 190 T CB -0.523 68.363 68.868 0.030 0.000 0.858 190 T HN 0.373 nan 8.240 nan 0.000 0.459 191 Y N 1.515 121.804 120.300 -0.018 0.000 2.133 191 Y HA -0.003 4.548 4.550 0.001 0.000 0.287 191 Y C 2.072 177.959 175.900 -0.022 0.000 1.134 191 Y CA 1.079 59.176 58.100 -0.005 0.000 1.133 191 Y CB -0.458 38.020 38.460 0.030 0.000 0.987 191 Y HN 0.087 nan 8.280 nan 0.000 0.502 192 L N 0.122 121.386 121.223 0.068 0.000 2.042 192 L HA -0.231 4.110 4.340 0.001 0.000 0.210 192 L C 2.383 179.169 176.870 -0.139 0.000 1.076 192 L CA 1.784 56.569 54.840 -0.092 0.000 0.749 192 L CB -0.623 41.350 42.059 -0.144 0.000 0.893 192 L HN 0.295 nan 8.230 nan 0.000 0.432 193 E N -0.109 120.037 120.200 -0.090 0.000 2.038 193 E HA -0.295 4.055 4.350 0.001 0.000 0.195 193 E C 2.248 178.787 176.600 -0.101 0.000 1.000 193 E CA 1.445 57.797 56.400 -0.080 0.000 0.803 193 E CB -0.153 29.518 29.700 -0.048 0.000 0.750 193 E HN 0.535 nan 8.360 nan 0.000 0.448 194 Q N 0.356 120.081 119.800 -0.125 0.000 2.234 194 Q HA -0.113 4.227 4.340 0.001 0.000 0.206 194 Q C 0.293 176.193 176.000 -0.166 0.000 0.980 194 Q CA 0.527 56.250 55.803 -0.133 0.000 0.869 194 Q CB 0.096 28.755 28.738 -0.133 0.000 0.912 194 Q HN 0.212 nan 8.270 nan 0.000 0.436 195 Q N 0.956 120.612 119.800 -0.241 0.000 2.244 195 Q HA 0.083 4.424 4.340 0.001 0.000 0.276 195 Q C 0.231 176.173 176.000 -0.098 0.000 1.122 195 Q CA 0.312 55.995 55.803 -0.201 0.000 0.920 195 Q CB 0.550 29.143 28.738 -0.241 0.000 1.186 195 Q HN 0.220 nan 8.270 nan 0.000 0.393 196 G N 2.617 111.392 108.800 -0.042 0.000 2.588 196 G HA2 0.029 3.989 3.960 0.001 0.000 0.278 196 G HA3 0.029 3.989 3.960 0.001 0.000 0.278 196 G C 0.128 175.025 174.900 -0.004 0.000 1.307 196 G CA -0.724 44.380 45.100 0.007 0.000 1.016 196 G HN 0.555 nan 8.290 nan 0.000 0.503 197 N N 1.446 120.109 118.700 -0.062 0.000 2.484 197 N HA -0.026 4.715 4.740 0.001 0.000 0.295 197 N C 1.076 176.482 175.510 -0.175 0.000 1.240 197 N CA -0.092 52.861 53.050 -0.162 0.000 1.085 197 N CB 0.277 38.598 38.487 -0.276 0.000 1.465 197 N HN 0.358 nan 8.380 nan 0.000 0.496 198 N N 0.840 119.518 118.700 -0.036 0.000 2.142 198 N HA -0.104 4.637 4.740 0.001 0.000 0.186 198 N C 1.309 176.811 175.510 -0.014 0.000 1.023 198 N CA 1.145 54.213 53.050 0.030 0.000 0.852 198 N CB -0.268 38.240 38.487 0.035 0.000 0.998 198 N HN 0.395 nan 8.380 nan 0.000 0.424 199 T N 1.400 115.928 114.554 -0.043 0.000 2.624 199 T HA -0.228 4.122 4.350 0.001 0.000 0.268 199 T C 1.761 176.424 174.700 -0.062 0.000 1.041 199 T CA 1.619 63.694 62.100 -0.041 0.000 1.159 199 T CB -0.296 68.544 68.868 -0.046 0.000 0.863 199 T HN 0.433 nan 8.240 nan 0.000 0.434 200 E N 0.359 120.472 120.200 -0.144 0.000 2.038 200 E HA -0.216 4.135 4.350 0.001 0.000 0.195 200 E C 2.039 178.564 176.600 -0.126 0.000 1.000 200 E CA 1.475 57.765 56.400 -0.183 0.000 0.803 200 E CB -0.157 29.346 29.700 -0.329 0.000 0.750 200 E HN 0.756 nan 8.360 nan 0.000 0.448 201 H N 0.267 119.335 119.070 -0.003 0.000 2.428 201 H HA -0.023 4.534 4.556 0.001 0.000 0.296 201 H C 2.206 177.537 175.328 0.005 0.000 1.062 201 H CA 0.903 56.949 56.048 -0.003 0.000 1.350 201 H CB 0.074 29.828 29.762 -0.013 0.000 1.403 201 H HN 0.188 nan 8.280 nan 0.000 0.533 202 L N 0.917 122.203 121.223 0.105 0.000 1.994 202 L HA -0.182 4.158 4.340 0.001 0.000 0.208 202 L C 1.883 178.789 176.870 0.060 0.000 1.071 202 L CA 1.517 56.400 54.840 0.071 0.000 0.745 202 L CB 0.016 42.102 42.059 0.045 0.000 0.892 202 L HN 0.254 nan 8.230 nan 0.000 0.431 203 E N 0.518 120.742 120.200 0.041 0.000 2.106 203 E HA -0.168 4.183 4.350 0.001 0.000 0.192 203 E C 2.179 178.816 176.600 0.062 0.000 0.984 203 E CA 1.286 57.710 56.400 0.040 0.000 0.806 203 E CB -0.456 29.256 29.700 0.019 0.000 0.750 203 E HN 0.642 nan 8.360 nan 0.000 0.458 204 A N 0.921 123.784 122.820 0.072 0.000 1.972 204 A HA -0.109 4.212 4.320 0.001 0.000 0.219 204 A C 2.550 180.209 177.584 0.124 0.000 1.169 204 A CA 1.279 53.374 52.037 0.097 0.000 0.635 204 A CB -0.417 18.644 19.000 0.101 0.000 0.810 204 A HN 0.144 nan 8.150 nan 0.000 0.446 205 V N -0.182 119.796 119.914 0.107 0.000 2.407 205 V HA -0.180 3.940 4.120 0.001 0.000 0.245 205 V C 2.335 178.515 176.094 0.145 0.000 1.041 205 V CA 1.994 64.360 62.300 0.111 0.000 1.040 205 V CB -0.565 31.297 31.823 0.064 0.000 0.671 205 V HN 0.505 nan 8.190 nan 0.000 0.455 206 K N 0.461 120.924 120.400 0.104 0.000 2.103 206 K HA -0.173 4.148 4.320 0.001 0.000 0.207 206 K C 2.230 178.887 176.600 0.096 0.000 1.048 206 K CA 1.545 57.885 56.287 0.089 0.000 0.930 206 K CB -0.349 32.186 32.500 0.059 0.000 0.716 206 K HN 0.487 nan 8.250 nan 0.000 0.444 207 A N 0.345 123.230 122.820 0.108 0.000 1.929 207 A HA -0.171 4.150 4.320 0.001 0.000 0.216 207 A C 1.999 179.659 177.584 0.126 0.000 1.176 207 A CA 1.002 53.094 52.037 0.092 0.000 0.628 207 A CB -0.603 18.450 19.000 0.088 0.000 0.816 207 A HN 0.417 nan 8.150 nan 0.000 0.444 208 Y N 0.308 120.660 120.300 0.086 0.000 2.200 208 Y HA -0.171 4.379 4.550 0.001 0.000 0.290 208 Y C 2.535 178.539 175.900 0.173 0.000 1.137 208 Y CA 2.089 60.291 58.100 0.169 0.000 1.163 208 Y CB -0.192 38.361 38.460 0.156 0.000 0.988 208 Y HN 0.312 nan 8.280 nan 0.000 0.518 209 R N 0.365 121.021 120.500 0.260 0.000 2.066 209 R HA -0.139 4.201 4.340 0.001 0.000 0.232 209 R C 2.409 178.725 176.300 0.027 0.000 1.131 209 R CA 1.327 57.516 56.100 0.149 0.000 0.955 209 R CB -0.650 29.737 30.300 0.145 0.000 0.851 209 R HN 0.395 nan 8.270 nan 0.000 0.432 210 A N 0.719 123.548 122.820 0.014 0.000 1.927 210 A HA -0.327 3.994 4.320 0.001 0.000 0.220 210 A C 2.103 179.620 177.584 -0.112 0.000 1.185 210 A CA 2.029 54.046 52.037 -0.035 0.000 0.639 210 A CB -0.702 18.282 19.000 -0.026 0.000 0.820 210 A HN 0.643 nan 8.150 nan 0.000 0.451 211 Q N -2.502 117.173 119.800 -0.209 0.000 2.061 211 Q HA -0.067 4.273 4.340 0.001 0.000 0.195 211 Q C 1.513 177.207 176.000 -0.509 0.000 0.967 211 Q CA 1.370 56.915 55.803 -0.430 0.000 0.829 211 Q CB -0.115 28.196 28.738 -0.711 0.000 0.900 211 Q HN 0.702 nan 8.270 nan 0.000 0.450 212 Y N -0.237 119.905 120.300 -0.264 0.000 2.462 212 Y HA 0.336 4.887 4.550 0.001 0.000 0.261 212 Y C 0.927 176.753 175.900 -0.123 0.000 1.146 212 Y CA 0.052 58.000 58.100 -0.253 0.000 1.283 212 Y CB 0.278 38.436 38.460 -0.504 0.000 1.090 212 Y HN 0.107 nan 8.280 nan 0.000 0.526 213 G N 1.557 110.378 108.800 0.034 0.000 2.441 213 G HA2 0.356 4.316 3.960 0.001 0.000 0.243 213 G HA3 0.356 4.316 3.960 0.001 0.000 0.243 213 G C 0.492 175.412 174.900 0.034 0.000 1.281 213 G CA -0.536 44.599 45.100 0.058 0.000 0.854 213 G HN 0.315 nan 8.290 nan 0.000 0.560 214 I N 0.000 120.595 120.570 0.042 0.000 2.984 214 I HA 0.000 4.170 4.170 0.001 0.000 0.288 214 I CA 0.000 61.317 61.300 0.028 0.000 1.566 214 I CB 0.000 38.018 38.000 0.030 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494