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_D DATA FIRST_RESID 2 DATA SEQUENCE MKAYQREFIE FALEKQVLKF GEFTXXXGRK SPYFFNAGLF NTGRDLARLG DATA SEQUENCE RFYAAALVDS GIEFDVLFGP AYKGIPIATT TAVALADHHD VDTPYCFNRK DATA SEQUENCE XXXXXXXXXX LVGSKLEGRV MLVDDVITXX TAIRESMELI QANKADLAGV DATA SEQUENCE LVAIDRQXXX XXXXXAIQEV ERDFGCAVIS IVSLTDLITY LEQ 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 0.000 176.260 176.300 -0.066 0.000 1.140 2 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 2 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 3 K N 1.570 121.889 120.400 -0.136 0.000 2.319 3 K HA 0.388 4.709 4.320 0.001 0.000 0.265 3 K C 1.043 177.565 176.600 -0.130 0.000 1.000 3 K CA 0.687 56.896 56.287 -0.129 0.000 0.943 3 K CB 0.900 33.286 32.500 -0.190 0.000 0.950 3 K HN 0.712 nan 8.250 nan 0.000 0.485 4 A N 2.488 125.315 122.820 0.010 0.000 1.917 4 A HA -0.231 4.089 4.320 0.001 0.000 0.219 4 A C 1.985 179.636 177.584 0.112 0.000 1.182 4 A CA 1.899 53.978 52.037 0.070 0.000 0.633 4 A CB -0.952 18.115 19.000 0.112 0.000 0.819 4 A HN 0.906 nan 8.150 nan 0.000 0.448 5 Y N -0.417 119.969 120.300 0.143 0.000 2.421 5 Y HA -0.055 4.495 4.550 0.001 0.000 0.292 5 Y C 2.043 178.062 175.900 0.199 0.000 1.136 5 Y CA 1.268 59.517 58.100 0.249 0.000 1.255 5 Y CB -0.630 37.969 38.460 0.232 0.000 0.991 5 Y HN 0.400 nan 8.280 nan 0.000 0.552 6 Q N 0.695 120.200 119.800 -0.493 0.000 2.049 6 Q HA -0.109 4.231 4.340 0.001 0.000 0.198 6 Q C 2.385 178.317 176.000 -0.113 0.000 0.971 6 Q CA 1.292 56.880 55.803 -0.358 0.000 0.833 6 Q CB -0.228 28.235 28.738 -0.457 0.000 0.896 6 Q HN 0.540 nan 8.270 nan 0.000 0.434 7 R N 1.240 121.710 120.500 -0.049 0.000 2.096 7 R HA -0.177 4.163 4.340 0.001 0.000 0.235 7 R C 1.760 178.084 176.300 0.039 0.000 1.127 7 R CA 1.573 57.703 56.100 0.050 0.000 0.968 7 R CB 0.106 30.483 30.300 0.128 0.000 0.861 7 R HN 0.289 nan 8.270 nan 0.000 0.440 8 E N -0.424 119.832 120.200 0.094 0.000 2.072 8 E HA -0.206 4.145 4.350 0.001 0.000 0.191 8 E C 1.716 178.268 176.600 -0.080 0.000 0.985 8 E CA 1.292 57.780 56.400 0.146 0.000 0.801 8 E CB -0.261 29.659 29.700 0.368 0.000 0.750 8 E HN 0.289 nan 8.360 nan 0.000 0.452 9 F N 1.727 121.319 119.950 -0.597 0.000 2.095 9 F HA -0.217 4.310 4.527 0.001 0.000 0.298 9 F C 1.952 177.529 175.800 -0.373 0.000 1.104 9 F CA 1.387 58.807 58.000 -0.966 0.000 1.232 9 F CB -0.194 38.233 39.000 -0.955 0.000 0.987 9 F HN -0.085 nan 8.300 nan 0.000 0.475 10 I N 0.228 120.511 120.570 -0.478 0.000 2.163 10 I HA -0.317 3.853 4.170 0.001 0.000 0.243 10 I C 2.533 178.316 176.117 -0.556 0.000 1.085 10 I CA 1.948 62.868 61.300 -0.634 0.000 1.347 10 I CB -0.680 36.891 38.000 -0.716 0.000 1.044 10 I HN 0.257 nan 8.210 nan 0.000 0.408 11 E N 0.807 120.794 120.200 -0.355 0.000 2.058 11 E HA -0.297 4.053 4.350 0.001 0.000 0.194 11 E C 2.179 178.772 176.600 -0.013 0.000 0.997 11 E CA 1.708 58.061 56.400 -0.079 0.000 0.801 11 E CB -0.170 29.596 29.700 0.111 0.000 0.746 11 E HN 0.428 nan 8.360 nan 0.000 0.450 12 F N 0.964 120.805 119.950 -0.181 0.000 2.134 12 F HA -0.081 4.446 4.527 0.001 0.000 0.299 12 F C 1.949 177.688 175.800 -0.101 0.000 1.097 12 F CA 1.584 59.535 58.000 -0.081 0.000 1.264 12 F CB -0.596 38.390 39.000 -0.024 0.000 1.001 12 F HN 0.054 nan 8.300 nan 0.000 0.479 13 A N 0.603 123.101 122.820 -0.538 0.000 2.015 13 A HA -0.044 4.277 4.320 0.001 0.000 0.219 13 A C 2.302 179.645 177.584 -0.402 0.000 1.163 13 A CA 1.544 53.231 52.037 -0.583 0.000 0.646 13 A CB -1.023 17.589 19.000 -0.647 0.000 0.806 13 A HN 0.523 nan 8.150 nan 0.000 0.448 14 L N -0.913 120.134 121.223 -0.293 0.000 2.044 14 L HA -0.154 4.186 4.340 0.001 0.000 0.205 14 L C 2.531 179.337 176.870 -0.107 0.000 1.075 14 L CA 1.404 56.146 54.840 -0.164 0.000 0.747 14 L CB -0.666 41.361 42.059 -0.053 0.000 0.903 14 L HN 0.428 nan 8.230 nan 0.000 0.435 15 E N 0.272 120.434 120.200 -0.064 0.000 2.086 15 E HA -0.258 4.092 4.350 0.001 0.000 0.205 15 E C 1.808 178.377 176.600 -0.052 0.000 1.027 15 E CA 1.352 57.748 56.400 -0.006 0.000 0.830 15 E CB -0.029 29.714 29.700 0.071 0.000 0.751 15 E HN 0.256 nan 8.360 nan 0.000 0.456 16 K N -0.012 120.303 120.400 -0.141 0.000 2.459 16 K HA 0.012 4.333 4.320 0.001 0.000 0.193 16 K C 0.337 176.802 176.600 -0.224 0.000 1.030 16 K CA 0.343 56.529 56.287 -0.167 0.000 1.026 16 K CB 0.470 32.834 32.500 -0.226 0.000 0.809 16 K HN 0.150 nan 8.250 nan 0.000 0.504 17 Q N -1.288 118.380 119.800 -0.219 0.000 2.429 17 Q HA -0.149 4.191 4.340 0.001 0.000 0.232 17 Q C 1.121 176.944 176.000 -0.296 0.000 0.724 17 Q CA 0.800 56.487 55.803 -0.193 0.000 1.287 17 Q CB -2.659 26.000 28.738 -0.132 0.000 1.429 17 Q HN 0.159 nan 8.270 nan 0.000 0.721 18 V N -0.281 119.338 119.914 -0.490 0.000 2.488 18 V HA -0.024 4.096 4.120 0.001 0.000 0.246 18 V C 1.066 176.824 176.094 -0.561 0.000 1.046 18 V CA 1.567 63.425 62.300 -0.736 0.000 1.053 18 V CB -0.011 30.990 31.823 -1.370 0.000 0.679 18 V HN 0.319 nan 8.190 nan 0.000 0.458 19 L N 1.174 122.188 121.223 -0.347 0.000 2.282 19 L HA 0.493 4.833 4.340 0.001 0.000 0.288 19 L C -0.406 176.306 176.870 -0.264 0.000 1.033 19 L CA 0.136 54.855 54.840 -0.202 0.000 0.807 19 L CB 0.931 42.859 42.059 -0.218 0.000 1.209 19 L HN 0.018 nan 8.230 nan 0.000 0.423 20 K N 4.756 125.041 120.400 -0.192 0.000 2.422 20 K HA 0.520 4.841 4.320 0.001 0.000 0.251 20 K C -1.511 175.110 176.600 0.035 0.000 0.933 20 K CA -0.529 55.733 56.287 -0.042 0.000 0.798 20 K CB 1.970 34.593 32.500 0.204 0.000 1.238 20 K HN 0.304 nan 8.250 nan 0.000 0.428 21 F N 0.402 120.582 119.950 0.382 0.000 2.432 21 F HA 0.709 5.237 4.527 0.001 0.000 0.329 21 F C 1.013 176.926 175.800 0.188 0.000 1.076 21 F CA -0.027 58.186 58.000 0.355 0.000 1.018 21 F CB 2.046 41.156 39.000 0.183 0.000 1.201 21 F HN 0.730 nan 8.300 nan 0.000 0.489 22 G N 1.236 110.134 108.800 0.163 0.000 2.344 22 G HA2 0.226 4.186 3.960 0.001 0.000 0.282 22 G HA3 0.226 4.186 3.960 0.001 0.000 0.282 22 G C -1.735 172.886 174.900 -0.464 0.000 1.281 22 G CA -0.980 43.898 45.100 -0.369 0.000 0.877 22 G HN 0.451 nan 8.290 nan 0.000 0.494 23 E N 0.505 120.368 120.200 -0.561 0.000 2.261 23 E HA 0.441 4.792 4.350 0.001 0.000 0.239 23 E C -0.987 175.412 176.600 -0.336 0.000 0.991 23 E CA -0.277 55.944 56.400 -0.298 0.000 0.847 23 E CB 0.609 30.208 29.700 -0.168 0.000 1.223 23 E HN 0.229 nan 8.360 nan 0.000 0.446 24 F N 1.102 121.065 119.950 0.022 0.000 2.371 24 F HA 0.249 4.776 4.527 0.001 0.000 0.329 24 F C 1.421 177.212 175.800 -0.014 0.000 1.107 24 F CA -0.612 57.383 58.000 -0.007 0.000 1.137 24 F CB 1.078 40.085 39.000 0.012 0.000 1.214 24 F HN 0.094 nan 8.300 nan 0.000 0.536 30 R N 1.301 121.821 120.500 0.033 0.000 2.370 30 R HA 0.315 4.656 4.340 0.001 0.000 0.309 30 R C -0.365 175.963 176.300 0.046 0.000 1.059 30 R CA -0.077 56.043 56.100 0.034 0.000 0.981 30 R CB 0.366 30.685 30.300 0.031 0.000 0.972 30 R HN 0.074 nan 8.270 nan 0.000 0.437 31 K N 2.687 123.111 120.400 0.040 0.000 2.299 31 K HA 0.142 4.463 4.320 0.001 0.000 0.268 31 K C -1.303 175.328 176.600 0.053 0.000 1.075 31 K CA -0.138 56.179 56.287 0.051 0.000 0.936 31 K CB 1.175 33.698 32.500 0.038 0.000 1.228 31 K HN 0.447 nan 8.250 nan 0.000 0.454 32 S N 3.443 119.196 115.700 0.089 0.000 2.549 32 S HA 0.493 4.963 4.470 0.001 0.000 0.280 32 S C -2.283 172.433 174.600 0.193 0.000 1.109 32 S CA -1.554 56.685 58.200 0.065 0.000 0.905 32 S CB 1.408 64.541 63.200 -0.111 0.000 1.081 32 S HN 0.486 nan 8.310 nan 0.000 0.477 33 P HA 0.162 nan 4.420 nan 0.000 0.249 33 P C -0.624 177.024 177.300 0.581 0.000 1.229 33 P CA 0.375 63.665 63.100 0.317 0.000 0.788 33 P CB -0.383 31.488 31.700 0.284 0.000 1.072 34 Y N -2.104 118.478 120.300 0.469 0.000 2.562 34 Y HA 0.726 5.277 4.550 0.001 0.000 0.345 34 Y C -1.827 174.171 175.900 0.163 0.000 1.045 34 Y CA -2.303 56.023 58.100 0.376 0.000 1.028 34 Y CB 0.896 39.441 38.460 0.142 0.000 1.297 34 Y HN -0.254 nan 8.280 nan 0.000 0.463 35 F N 4.462 124.275 119.950 -0.228 0.000 2.529 35 F HA 0.733 5.260 4.527 0.001 0.000 0.320 35 F C -2.257 173.482 175.800 -0.102 0.000 1.118 35 F CA -1.908 55.772 58.000 -0.533 0.000 0.915 35 F CB 1.568 39.761 39.000 -1.344 0.000 1.161 35 F HN 0.590 nan 8.300 nan 0.000 0.445 36 F N 6.777 126.134 119.950 -0.987 0.000 2.562 36 F HA 0.463 4.991 4.527 0.001 0.000 0.319 36 F C -1.624 173.673 175.800 -0.839 0.000 1.154 36 F CA -0.497 57.097 58.000 -0.678 0.000 0.931 36 F CB 1.125 39.998 39.000 -0.210 0.000 1.198 36 F HN 0.502 nan 8.300 nan 0.000 0.444 37 N N 4.314 122.273 118.700 -1.234 0.000 2.549 37 N HA 0.412 5.153 4.740 0.001 0.000 0.281 37 N C 0.027 175.048 175.510 -0.814 0.000 1.084 37 N CA 0.128 52.699 53.050 -0.800 0.000 0.862 37 N CB 1.848 40.055 38.487 -0.467 0.000 1.333 37 N HN 0.704 nan 8.380 nan 0.000 0.523 38 A N 2.421 124.910 122.820 -0.552 0.000 2.125 38 A HA 0.052 4.373 4.320 0.001 0.000 0.219 38 A C 1.814 179.359 177.584 -0.065 0.000 1.156 38 A CA 1.565 53.488 52.037 -0.190 0.000 0.671 38 A CB -0.727 18.423 19.000 0.250 0.000 0.794 38 A HN 0.691 nan 8.150 nan 0.000 0.459 39 G N -0.255 108.469 108.800 -0.127 0.000 2.470 39 G HA2 -0.095 3.866 3.960 0.001 0.000 0.220 39 G HA3 -0.095 3.866 3.960 0.001 0.000 0.220 39 G C 1.319 176.155 174.900 -0.107 0.000 1.121 39 G CA 0.867 45.928 45.100 -0.066 0.000 0.766 39 G HN 0.493 nan 8.290 nan 0.000 0.553 40 L N -0.414 120.654 121.223 -0.258 0.000 2.478 40 L HA 0.261 4.602 4.340 0.001 0.000 0.223 40 L C 0.467 177.161 176.870 -0.293 0.000 1.140 40 L CA -0.571 54.096 54.840 -0.289 0.000 0.842 40 L CB -0.217 41.615 42.059 -0.378 0.000 0.953 40 L HN -0.004 nan 8.230 nan 0.000 0.452 41 F N 1.926 121.804 119.950 -0.120 0.000 2.506 41 F HA -0.005 4.523 4.527 0.001 0.000 0.351 41 F C 1.215 177.001 175.800 -0.022 0.000 1.136 41 F CA 0.002 57.968 58.000 -0.057 0.000 1.298 41 F CB 0.282 39.291 39.000 0.015 0.000 1.145 41 F HN 0.158 nan 8.300 nan 0.000 0.593 42 N N -1.956 116.858 118.700 0.191 0.000 2.081 42 N HA 0.073 4.814 4.740 0.001 0.000 0.230 42 N C -0.465 175.104 175.510 0.098 0.000 1.351 42 N CA 0.045 53.157 53.050 0.104 0.000 0.840 42 N CB 0.056 38.570 38.487 0.046 0.000 1.189 42 N HN 0.475 nan 8.380 nan 0.000 0.503 43 T N -4.994 109.639 114.554 0.130 0.000 2.916 43 T HA 0.639 4.990 4.350 0.001 0.000 0.292 43 T C 1.141 175.896 174.700 0.091 0.000 1.064 43 T CA -0.311 61.848 62.100 0.098 0.000 1.011 43 T CB 1.585 70.513 68.868 0.099 0.000 1.152 43 T HN -0.020 nan 8.240 nan 0.000 0.510 44 G N 0.403 109.239 108.800 0.060 0.000 2.442 44 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 44 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 44 G C 1.458 176.382 174.900 0.040 0.000 1.141 44 G CA 0.881 46.006 45.100 0.041 0.000 0.763 44 G HN 0.852 nan 8.290 nan 0.000 0.554 45 R N 0.249 120.782 120.500 0.055 0.000 2.066 45 R HA -0.058 4.282 4.340 0.001 0.000 0.232 45 R C 2.150 178.494 176.300 0.073 0.000 1.131 45 R CA 1.656 57.784 56.100 0.048 0.000 0.955 45 R CB -0.266 30.071 30.300 0.061 0.000 0.851 45 R HN 0.190 nan 8.270 nan 0.000 0.432 46 D N 0.597 121.097 120.400 0.166 0.000 2.106 46 D HA -0.205 4.435 4.640 0.001 0.000 0.191 46 D C 1.908 178.258 176.300 0.083 0.000 0.997 46 D CA 1.412 55.577 54.000 0.275 0.000 0.834 46 D CB -0.259 40.736 40.800 0.325 0.000 0.956 46 D HN 0.260 nan 8.370 nan 0.000 0.448 47 L N 0.375 121.624 121.223 0.044 0.000 2.083 47 L HA -0.169 4.171 4.340 0.001 0.000 0.209 47 L C 2.478 179.340 176.870 -0.015 0.000 1.083 47 L CA 1.098 55.942 54.840 0.007 0.000 0.752 47 L CB -0.415 41.658 42.059 0.024 0.000 0.899 47 L HN -0.002 nan 8.230 nan 0.000 0.433 48 A N 0.395 123.197 122.820 -0.029 0.000 1.858 48 A HA -0.207 4.114 4.320 0.001 0.000 0.216 48 A C 2.380 179.880 177.584 -0.140 0.000 1.190 48 A CA 1.572 53.571 52.037 -0.064 0.000 0.617 48 A CB -0.457 18.507 19.000 -0.059 0.000 0.827 48 A HN 0.313 nan 8.150 nan 0.000 0.443 49 R N -1.140 119.235 120.500 -0.209 0.000 2.081 49 R HA -0.076 4.264 4.340 0.001 0.000 0.235 49 R C 2.091 178.222 176.300 -0.281 0.000 1.131 49 R CA 1.299 57.143 56.100 -0.427 0.000 0.960 49 R CB -0.565 29.339 30.300 -0.660 0.000 0.856 49 R HN 0.460 nan 8.270 nan 0.000 0.436 50 L N 0.529 121.751 121.223 -0.002 0.000 2.042 50 L HA -0.062 4.279 4.340 0.001 0.000 0.210 50 L C 2.142 179.181 176.870 0.282 0.000 1.076 50 L CA 2.146 57.157 54.840 0.285 0.000 0.749 50 L CB -0.964 41.169 42.059 0.124 0.000 0.893 50 L HN 0.215 nan 8.230 nan 0.000 0.432 51 G N -1.183 107.688 108.800 0.118 0.000 2.408 51 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 51 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 51 G C 1.760 176.692 174.900 0.054 0.000 1.150 51 G CA 0.629 45.794 45.100 0.109 0.000 0.776 51 G HN 0.374 nan 8.290 nan 0.000 0.542 52 R N -0.774 119.660 120.500 -0.110 0.000 2.092 52 R HA 0.004 4.345 4.340 0.001 0.000 0.231 52 R C 2.302 178.468 176.300 -0.225 0.000 1.119 52 R CA 1.049 57.015 56.100 -0.224 0.000 0.970 52 R CB -0.388 29.631 30.300 -0.468 0.000 0.864 52 R HN 0.388 nan 8.270 nan 0.000 0.440 53 F N -0.643 119.277 119.950 -0.050 0.000 2.113 53 F HA -0.158 4.370 4.527 0.001 0.000 0.297 53 F C 1.987 177.661 175.800 -0.210 0.000 1.103 53 F CA 1.072 59.006 58.000 -0.110 0.000 1.248 53 F CB -0.884 38.057 39.000 -0.098 0.000 0.999 53 F HN -0.030 nan 8.300 nan 0.000 0.475 54 Y N -0.114 120.198 120.300 0.019 0.000 2.181 54 Y HA -0.230 4.320 4.550 0.001 0.000 0.288 54 Y C 2.555 178.391 175.900 -0.107 0.000 1.146 54 Y CA 1.265 59.327 58.100 -0.063 0.000 1.164 54 Y CB -0.818 37.618 38.460 -0.040 0.000 0.982 54 Y HN 0.029 nan 8.280 nan 0.000 0.515 55 A N -0.104 122.753 122.820 0.062 0.000 1.933 55 A HA -0.165 4.155 4.320 0.001 0.000 0.218 55 A C 2.378 179.800 177.584 -0.269 0.000 1.175 55 A CA 1.712 53.708 52.037 -0.069 0.000 0.628 55 A CB -1.181 17.833 19.000 0.023 0.000 0.814 55 A HN 0.434 nan 8.150 nan 0.000 0.444 56 A N -0.132 122.520 122.820 -0.280 0.000 1.898 56 A HA 0.191 4.512 4.320 0.001 0.000 0.216 56 A C 2.504 179.726 177.584 -0.602 0.000 1.181 56 A CA 1.968 53.689 52.037 -0.527 0.000 0.620 56 A CB -0.998 17.540 19.000 -0.770 0.000 0.819 56 A HN 1.037 nan 8.150 nan 0.000 0.442 57 A N -0.669 121.888 122.820 -0.438 0.000 1.902 57 A HA -0.038 4.283 4.320 0.001 0.000 0.217 57 A C 2.114 179.648 177.584 -0.082 0.000 1.181 57 A CA 1.759 53.713 52.037 -0.138 0.000 0.623 57 A CB -0.562 18.414 19.000 -0.040 0.000 0.818 57 A HN 0.552 nan 8.150 nan 0.000 0.443 58 L N -0.238 120.931 121.223 -0.091 0.000 2.056 58 L HA -0.074 4.267 4.340 0.001 0.000 0.207 58 L C 2.437 179.290 176.870 -0.029 0.000 1.078 58 L CA 1.719 56.535 54.840 -0.040 0.000 0.749 58 L CB -0.492 41.549 42.059 -0.029 0.000 0.901 58 L HN 0.165 nan 8.230 nan 0.000 0.433 59 V N -0.442 119.395 119.914 -0.128 0.000 2.427 59 V HA -0.257 3.864 4.120 0.001 0.000 0.248 59 V C 2.272 178.331 176.094 -0.058 0.000 1.051 59 V CA 1.777 64.004 62.300 -0.120 0.000 1.048 59 V CB -0.657 30.995 31.823 -0.285 0.000 0.666 59 V HN 0.482 nan 8.190 nan 0.000 0.456 60 D N 0.514 120.873 120.400 -0.069 0.000 2.144 60 D HA -0.165 4.476 4.640 0.001 0.000 0.199 60 D C 2.335 178.655 176.300 0.034 0.000 0.984 60 D CA 1.604 55.610 54.000 0.009 0.000 0.834 60 D CB -0.071 40.773 40.800 0.073 0.000 0.955 60 D HN 0.545 nan 8.370 nan 0.000 0.465 61 S N -1.149 114.567 115.700 0.028 0.000 2.402 61 S HA 0.021 4.492 4.470 0.001 0.000 0.229 61 S C 2.059 176.685 174.600 0.043 0.000 1.021 61 S CA 1.310 59.533 58.200 0.039 0.000 0.974 61 S CB -0.581 62.639 63.200 0.035 0.000 0.800 61 S HN 0.508 nan 8.310 nan 0.000 0.484 62 G N 1.058 109.886 108.800 0.045 0.000 2.162 62 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 62 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 62 G C 0.066 175.006 174.900 0.068 0.000 0.976 62 G CA 0.252 45.381 45.100 0.047 0.000 0.655 62 G HN 0.629 nan 8.290 nan 0.000 0.533 63 I N 1.318 121.945 120.570 0.095 0.000 2.533 63 I HA 0.158 4.329 4.170 0.001 0.000 0.284 63 I C 0.866 177.109 176.117 0.210 0.000 1.109 63 I CA -0.261 61.115 61.300 0.126 0.000 1.412 63 I CB 0.908 38.974 38.000 0.109 0.000 1.396 63 I HN 0.104 nan 8.210 nan 0.000 0.543 64 E N 8.286 128.572 120.200 0.144 0.000 2.313 64 E HA 0.315 4.666 4.350 0.001 0.000 0.276 64 E C -1.317 175.404 176.600 0.202 0.000 1.031 64 E CA -0.199 56.256 56.400 0.093 0.000 0.857 64 E CB 1.128 30.838 29.700 0.017 0.000 1.040 64 E HN 0.400 nan 8.360 nan 0.000 0.408 65 F N 1.384 121.339 119.950 0.010 0.000 2.668 65 F HA 0.431 4.958 4.527 0.001 0.000 0.309 65 F C -0.049 175.763 175.800 0.019 0.000 1.117 65 F CA -0.952 57.057 58.000 0.016 0.000 0.951 65 F CB 0.959 39.972 39.000 0.020 0.000 1.323 65 F HN 0.163 nan 8.300 nan 0.000 0.451 66 D N 0.829 121.303 120.400 0.123 0.000 2.388 66 D HA 0.226 4.867 4.640 0.001 0.000 0.208 66 D C -0.193 176.197 176.300 0.150 0.000 1.035 66 D CA 0.863 54.888 54.000 0.042 0.000 0.875 66 D CB 1.591 42.419 40.800 0.046 0.000 0.984 66 D HN 0.237 nan 8.370 nan 0.000 0.508 67 V N 1.494 121.594 119.914 0.310 0.000 2.851 67 V HA 0.269 4.390 4.120 0.001 0.000 0.307 67 V C -1.039 175.264 176.094 0.348 0.000 1.129 67 V CA -0.977 61.496 62.300 0.289 0.000 0.932 67 V CB 2.978 34.914 31.823 0.189 0.000 1.024 67 V HN -0.106 nan 8.190 nan 0.000 0.426 68 L N 4.385 125.791 121.223 0.305 0.000 2.275 68 L HA 0.655 4.996 4.340 0.001 0.000 0.288 68 L C -0.998 175.976 176.870 0.174 0.000 1.046 68 L CA 0.113 55.048 54.840 0.159 0.000 0.805 68 L CB 0.895 43.045 42.059 0.152 0.000 1.193 68 L HN 0.608 nan 8.230 nan 0.000 0.426 69 F N 3.530 123.467 119.950 -0.021 0.000 2.495 69 F HA 0.755 5.283 4.527 0.001 0.000 0.327 69 F C 0.380 176.163 175.800 -0.029 0.000 1.103 69 F CA -0.494 57.493 58.000 -0.022 0.000 0.949 69 F CB 1.822 40.793 39.000 -0.048 0.000 1.142 69 F HN 0.515 nan 8.300 nan 0.000 0.457 70 G N 5.569 114.216 108.800 -0.255 0.000 2.502 70 G HA2 0.540 4.500 3.960 0.001 0.000 0.311 70 G HA3 0.540 4.500 3.960 0.001 0.000 0.311 70 G C -3.236 171.595 174.900 -0.115 0.000 1.270 70 G CA -1.789 43.249 45.100 -0.104 0.000 0.948 70 G HN 0.336 nan 8.290 nan 0.000 0.487 71 P HA 0.303 nan 4.420 nan 0.000 0.276 71 P C 0.292 177.591 177.300 -0.002 0.000 1.230 71 P CA -0.117 63.080 63.100 0.161 0.000 0.776 71 P CB 1.198 32.985 31.700 0.146 0.000 0.888 72 A N 3.159 125.933 122.820 -0.076 0.000 2.511 72 A HA 0.071 4.392 4.320 0.001 0.000 0.242 72 A C 0.027 177.522 177.584 -0.148 0.000 1.069 72 A CA 0.558 52.419 52.037 -0.293 0.000 0.763 72 A CB -0.473 18.176 19.000 -0.584 0.000 1.001 72 A HN 0.614 nan 8.150 nan 0.000 0.498 73 Y N 0.913 121.217 120.300 0.008 0.000 2.559 73 Y HA 0.043 4.594 4.550 0.001 0.000 0.279 73 Y C 2.125 177.998 175.900 -0.046 0.000 1.117 73 Y CA 0.655 58.739 58.100 -0.026 0.000 1.263 73 Y CB 0.155 38.604 38.460 -0.019 0.000 1.230 73 Y HN 0.619 nan 8.280 nan 0.000 0.528 74 K N 0.099 120.590 120.400 0.152 0.000 2.113 74 K HA -0.144 4.176 4.320 0.001 0.000 0.208 74 K C 2.190 178.808 176.600 0.030 0.000 1.047 74 K CA 1.368 57.706 56.287 0.084 0.000 0.928 74 K CB -0.943 31.608 32.500 0.085 0.000 0.716 74 K HN 0.450 nan 8.250 nan 0.000 0.446 75 G N 1.388 110.192 108.800 0.006 0.000 2.470 75 G HA2 -0.177 3.784 3.960 0.001 0.000 0.220 75 G HA3 -0.177 3.784 3.960 0.001 0.000 0.220 75 G C 1.601 176.435 174.900 -0.109 0.000 1.121 75 G CA 0.324 45.399 45.100 -0.041 0.000 0.766 75 G HN 0.189 nan 8.290 nan 0.000 0.553 76 I N 1.375 121.849 120.570 -0.160 0.000 2.193 76 I HA -0.058 4.112 4.170 0.001 0.000 0.240 76 I C -0.053 175.941 176.117 -0.206 0.000 1.084 76 I CA 0.782 61.893 61.300 -0.315 0.000 1.365 76 I CB -0.765 36.893 38.000 -0.571 0.000 1.064 76 I HN 0.092 nan 8.210 nan 0.000 0.410 77 P HA -0.087 nan 4.420 nan 0.000 0.221 77 P C 1.863 179.116 177.300 -0.078 0.000 1.150 77 P CA 1.497 64.548 63.100 -0.082 0.000 0.800 77 P CB 0.013 31.697 31.700 -0.028 0.000 0.787 78 I N 0.183 120.693 120.570 -0.100 0.000 2.163 78 I HA -0.194 3.976 4.170 0.001 0.000 0.240 78 I C 2.573 178.554 176.117 -0.227 0.000 1.081 78 I CA 1.396 62.579 61.300 -0.195 0.000 1.353 78 I CB -0.963 36.865 38.000 -0.286 0.000 1.054 78 I HN -0.105 nan 8.210 nan 0.000 0.407 79 A N 0.567 123.291 122.820 -0.160 0.000 1.917 79 A HA -0.235 4.085 4.320 0.001 0.000 0.219 79 A C 2.380 179.950 177.584 -0.023 0.000 1.182 79 A CA 2.648 54.644 52.037 -0.069 0.000 0.633 79 A CB -1.186 17.828 19.000 0.024 0.000 0.819 79 A HN 0.418 nan 8.150 nan 0.000 0.448 80 T N -1.159 113.370 114.554 -0.041 0.000 2.674 80 T HA -0.144 4.207 4.350 0.001 0.000 0.265 80 T C 2.115 176.752 174.700 -0.106 0.000 1.039 80 T CA 2.022 64.055 62.100 -0.111 0.000 1.150 80 T CB -0.604 68.201 68.868 -0.107 0.000 0.864 80 T HN 0.591 nan 8.240 nan 0.000 0.427 81 T N 0.886 115.395 114.554 -0.074 0.000 2.904 81 T HA -0.096 4.254 4.350 0.001 0.000 0.267 81 T C 2.101 176.786 174.700 -0.025 0.000 1.059 81 T CA 1.672 63.745 62.100 -0.045 0.000 1.137 81 T CB -0.712 68.143 68.868 -0.022 0.000 0.879 81 T HN 0.380 nan 8.240 nan 0.000 0.467 82 T N 1.580 116.108 114.554 -0.044 0.000 2.746 82 T HA 0.056 4.406 4.350 0.001 0.000 0.267 82 T C 2.255 176.963 174.700 0.013 0.000 1.039 82 T CA 1.239 63.332 62.100 -0.012 0.000 1.142 82 T CB -0.656 68.164 68.868 -0.079 0.000 0.866 82 T HN 0.477 nan 8.240 nan 0.000 0.444 83 A N 0.957 123.772 122.820 -0.010 0.000 1.902 83 A HA -0.040 4.280 4.320 0.001 0.000 0.217 83 A C 2.582 180.160 177.584 -0.011 0.000 1.181 83 A CA 1.265 53.304 52.037 0.004 0.000 0.623 83 A CB -1.030 17.945 19.000 -0.042 0.000 0.818 83 A HN 0.345 nan 8.150 nan 0.000 0.443 84 V N -0.158 119.732 119.914 -0.040 0.000 2.287 84 V HA -0.273 3.847 4.120 0.001 0.000 0.248 84 V C 3.056 179.165 176.094 0.025 0.000 1.053 84 V CA 2.063 64.344 62.300 -0.030 0.000 1.027 84 V CB -1.177 30.621 31.823 -0.042 0.000 0.646 84 V HN 0.624 nan 8.190 nan 0.000 0.447 85 A N -0.543 122.319 122.820 0.070 0.000 1.898 85 A HA -0.130 4.191 4.320 0.001 0.000 0.216 85 A C 2.209 179.925 177.584 0.222 0.000 1.181 85 A CA 1.599 53.738 52.037 0.171 0.000 0.620 85 A CB -0.542 18.535 19.000 0.128 0.000 0.819 85 A HN 0.491 nan 8.150 nan 0.000 0.442 86 L N -0.811 120.516 121.223 0.174 0.000 2.081 86 L HA -0.257 4.084 4.340 0.001 0.000 0.212 86 L C 3.029 179.984 176.870 0.142 0.000 1.080 86 L CA 1.231 56.188 54.840 0.194 0.000 0.754 86 L CB -0.395 41.737 42.059 0.122 0.000 0.893 86 L HN 0.473 nan 8.230 nan 0.000 0.433 87 A N -0.798 122.057 122.820 0.059 0.000 1.898 87 A HA -0.151 4.169 4.320 0.001 0.000 0.214 87 A C 1.907 179.451 177.584 -0.066 0.000 1.183 87 A CA 1.492 53.529 52.037 -0.001 0.000 0.622 87 A CB -0.296 18.690 19.000 -0.023 0.000 0.824 87 A HN 0.300 nan 8.150 nan 0.000 0.444 88 D N -1.136 119.188 120.400 -0.127 0.000 2.162 88 D HA -0.034 4.606 4.640 0.001 0.000 0.203 88 D C 1.346 177.294 176.300 -0.587 0.000 0.967 88 D CA 1.025 54.817 54.000 -0.347 0.000 0.840 88 D CB -0.211 40.321 40.800 -0.446 0.000 0.972 88 D HN 0.577 nan 8.370 nan 0.000 0.482 89 H N -1.342 117.656 119.070 -0.119 0.000 2.705 89 H HA 0.182 4.738 4.556 0.001 0.000 0.269 89 H C 0.632 175.635 175.328 -0.543 0.000 0.998 89 H CA 0.448 56.305 56.048 -0.317 0.000 1.193 89 H CB 0.847 30.381 29.762 -0.380 0.000 1.485 89 H HN 0.311 nan 8.280 nan 0.000 0.521 90 H N -0.394 118.686 119.070 0.016 0.000 3.230 90 H HA 0.042 4.599 4.556 0.001 0.000 0.259 90 H C -0.095 175.222 175.328 -0.019 0.000 1.195 90 H CA -0.032 56.019 56.048 0.004 0.000 1.112 90 H CB 1.272 31.041 29.762 0.012 0.000 1.638 90 H HN 0.138 nan 8.280 nan 0.000 0.624 91 D N 1.466 121.887 120.400 0.035 0.000 2.701 91 D HA -0.161 4.480 4.640 0.001 0.000 0.235 91 D C -0.810 175.503 176.300 0.021 0.000 1.155 91 D CA 0.329 54.332 54.000 0.005 0.000 0.649 91 D CB -1.175 39.619 40.800 -0.010 0.000 1.050 91 D HN 0.092 nan 8.370 nan 0.000 0.425 92 V N 1.549 121.489 119.914 0.044 0.000 2.326 92 V HA 0.272 4.392 4.120 0.001 0.000 0.281 92 V C 0.100 176.203 176.094 0.015 0.000 1.015 92 V CA -0.781 61.530 62.300 0.017 0.000 0.823 92 V CB 1.760 33.599 31.823 0.028 0.000 1.009 92 V HN 0.136 nan 8.190 nan 0.000 0.436 93 D N 3.513 123.909 120.400 -0.007 0.000 2.485 93 D HA 0.213 4.854 4.640 0.001 0.000 0.221 93 D C 0.064 176.368 176.300 0.007 0.000 1.112 93 D CA 0.141 54.140 54.000 -0.001 0.000 0.911 93 D CB 1.171 41.965 40.800 -0.011 0.000 1.019 93 D HN 0.497 nan 8.370 nan 0.000 0.516 94 T N 2.994 117.573 114.554 0.043 0.000 2.875 94 T HA 0.528 4.878 4.350 0.001 0.000 0.284 94 T C -2.354 172.420 174.700 0.124 0.000 0.995 94 T CA -1.874 60.273 62.100 0.078 0.000 1.060 94 T CB 0.928 69.909 68.868 0.189 0.000 0.967 94 T HN 0.141 nan 8.240 nan 0.000 0.476 95 P HA 0.195 nan 4.420 nan 0.000 0.267 95 P C -1.492 175.961 177.300 0.256 0.000 1.200 95 P CA 0.004 63.202 63.100 0.164 0.000 0.772 95 P CB 0.110 31.879 31.700 0.115 0.000 0.855 96 Y N 1.646 121.983 120.300 0.062 0.000 2.576 96 Y HA 0.745 5.295 4.550 0.001 0.000 0.346 96 Y C -1.347 174.565 175.900 0.020 0.000 1.018 96 Y CA -1.766 56.368 58.100 0.057 0.000 1.050 96 Y CB 0.977 39.466 38.460 0.049 0.000 1.280 96 Y HN 0.630 nan 8.280 nan 0.000 0.474 97 C N 5.033 124.075 119.300 -0.429 0.000 3.170 97 C HA 0.884 5.344 4.460 0.001 0.000 0.319 97 C C -1.640 172.858 174.990 -0.821 0.000 1.260 97 C CA -0.868 57.763 59.018 -0.644 0.000 1.374 97 C CB 0.299 27.899 27.740 -0.233 0.000 1.739 97 C HN 1.031 nan 8.230 nan 0.000 0.479 98 F N 3.736 123.134 119.950 -0.920 0.000 2.685 98 F HA 0.727 5.254 4.527 0.001 0.000 0.315 98 F C -0.825 174.622 175.800 -0.588 0.000 1.126 98 F CA -0.762 56.648 58.000 -0.984 0.000 0.950 98 F CB 1.064 39.689 39.000 -0.625 0.000 1.360 98 F HN 0.682 nan 8.300 nan 0.000 0.469 99 N N 0.998 119.566 118.700 -0.220 0.000 2.443 99 N HA 0.545 5.286 4.740 0.001 0.000 0.293 99 N C -1.209 174.293 175.510 -0.014 0.000 1.159 99 N CA -0.800 52.212 53.050 -0.064 0.000 0.904 99 N CB 2.138 40.705 38.487 0.134 0.000 1.214 99 N HN 0.847 nan 8.380 nan 0.000 0.513 100 R N 0.188 120.654 120.500 -0.056 0.000 2.705 100 R HA 0.536 4.876 4.340 0.001 0.000 0.246 100 R C 0.028 176.293 176.300 -0.059 0.000 1.142 100 R CA -0.734 55.336 56.100 -0.051 0.000 1.114 100 R CB 1.076 31.358 30.300 -0.029 0.000 1.256 100 R HN 0.562 nan 8.270 nan 0.000 0.536 113 V N 1.547 121.058 119.914 -0.671 0.000 2.680 113 V HA 1.006 5.127 4.120 0.001 0.000 0.309 113 V C 0.542 176.183 176.094 -0.755 0.000 1.052 113 V CA 0.520 62.376 62.300 -0.740 0.000 0.908 113 V CB 1.495 32.660 31.823 -1.097 0.000 1.001 113 V HN 1.112 nan 8.190 nan 0.000 0.431 114 G N 3.468 112.009 108.800 -0.432 0.000 2.384 114 G HA2 -0.087 3.873 3.960 0.001 0.000 0.200 114 G HA3 -0.087 3.873 3.960 0.001 0.000 0.200 114 G C -0.139 174.669 174.900 -0.154 0.000 1.205 114 G CA -0.175 44.729 45.100 -0.327 0.000 1.116 114 G HN 0.806 nan 8.290 nan 0.000 0.547 115 S N 1.325 116.972 115.700 -0.089 0.000 2.603 115 S HA 0.475 4.945 4.470 0.001 0.000 0.268 115 S C 0.547 175.123 174.600 -0.039 0.000 1.317 115 S CA -0.502 57.685 58.200 -0.021 0.000 1.012 115 S CB 0.808 64.034 63.200 0.042 0.000 0.926 115 S HN 0.601 nan 8.310 nan 0.000 0.539 116 K N 1.541 121.932 120.400 -0.015 0.000 2.489 116 K HA 0.044 4.365 4.320 0.001 0.000 0.278 116 K C -0.392 176.216 176.600 0.013 0.000 1.000 116 K CA -0.258 56.024 56.287 -0.009 0.000 1.012 116 K CB 0.126 32.625 32.500 -0.003 0.000 0.903 116 K HN 0.326 nan 8.250 nan 0.000 0.485 117 L N 4.628 125.862 121.223 0.019 0.000 2.395 117 L HA 0.042 4.383 4.340 0.001 0.000 0.268 117 L C 0.031 176.918 176.870 0.028 0.000 1.223 117 L CA 0.787 55.654 54.840 0.045 0.000 1.093 117 L CB -0.437 41.654 42.059 0.053 0.000 1.349 117 L HN 0.382 nan 8.230 nan 0.000 0.427 118 E N 2.079 122.299 120.200 0.034 0.000 2.222 118 E HA 0.645 4.995 4.350 0.001 0.000 0.267 118 E C 0.411 177.032 176.600 0.034 0.000 0.884 118 E CA 0.132 56.547 56.400 0.025 0.000 0.764 118 E CB 1.929 31.641 29.700 0.020 0.000 1.169 118 E HN 0.608 nan 8.360 nan 0.000 0.413 119 G N 3.227 112.043 108.800 0.027 0.000 2.525 119 G HA2 -0.298 3.662 3.960 0.001 0.000 0.248 119 G HA3 -0.298 3.662 3.960 0.001 0.000 0.248 119 G C -0.437 174.489 174.900 0.043 0.000 1.238 119 G CA -0.509 44.609 45.100 0.032 0.000 0.926 119 G HN 0.528 nan 8.290 nan 0.000 0.574 120 R N -0.252 120.285 120.500 0.061 0.000 2.248 120 R HA 0.473 4.814 4.340 0.001 0.000 0.328 120 R C -0.255 176.121 176.300 0.127 0.000 1.067 120 R CA -0.370 55.780 56.100 0.083 0.000 0.924 120 R CB 1.238 31.595 30.300 0.095 0.000 1.013 120 R HN 0.389 nan 8.270 nan 0.000 0.454 121 V N 5.205 125.165 119.914 0.077 0.000 2.370 121 V HA 0.219 4.340 4.120 0.001 0.000 0.279 121 V C -0.061 176.042 176.094 0.014 0.000 1.029 121 V CA -0.726 61.616 62.300 0.069 0.000 0.870 121 V CB 1.342 33.161 31.823 -0.007 0.000 0.984 121 V HN 0.655 nan 8.190 nan 0.000 0.451 122 M N 6.867 126.454 119.600 -0.021 0.000 2.113 122 M HA 0.508 4.988 4.480 0.001 0.000 0.352 122 M C -1.033 175.195 176.300 -0.120 0.000 1.170 122 M CA 0.175 55.362 55.300 -0.190 0.000 1.053 122 M CB 0.660 32.872 32.600 -0.647 0.000 1.601 122 M HN 0.512 nan 8.290 nan 0.000 0.459 123 L N 5.734 126.906 121.223 -0.084 0.000 2.357 123 L HA 0.760 5.100 4.340 0.001 0.000 0.273 123 L C -0.758 176.089 176.870 -0.039 0.000 1.080 123 L CA -0.926 53.910 54.840 -0.007 0.000 0.803 123 L CB 1.472 43.504 42.059 -0.045 0.000 1.174 123 L HN 0.666 nan 8.230 nan 0.000 0.443 124 V N -1.362 118.540 119.914 -0.020 0.000 2.686 124 V HA 0.732 4.853 4.120 0.001 0.000 0.306 124 V C -1.090 174.963 176.094 -0.068 0.000 1.065 124 V CA -0.570 61.680 62.300 -0.084 0.000 0.894 124 V CB 1.930 33.616 31.823 -0.229 0.000 1.004 124 V HN 0.720 nan 8.190 nan 0.000 0.424 125 D N 1.530 121.923 120.400 -0.011 0.000 2.759 125 D HA 0.299 4.940 4.640 0.001 0.000 0.321 125 D C -0.004 176.407 176.300 0.185 0.000 1.267 125 D CA 0.329 54.356 54.000 0.046 0.000 0.933 125 D CB 2.675 43.512 40.800 0.061 0.000 1.431 125 D HN 0.726 nan 8.370 nan 0.000 0.504 126 D N -0.720 119.821 120.400 0.236 0.000 2.149 126 D HA 0.005 4.645 4.640 0.001 0.000 0.206 126 D C 0.919 177.399 176.300 0.299 0.000 0.967 126 D CA 1.081 55.323 54.000 0.403 0.000 0.848 126 D CB 0.078 41.153 40.800 0.458 0.000 0.998 126 D HN 0.212 nan 8.370 nan 0.000 0.474 127 V N -3.008 117.024 119.914 0.197 0.000 3.188 127 V HA 0.510 4.630 4.120 0.001 0.000 0.305 127 V C -0.673 175.475 176.094 0.089 0.000 1.232 127 V CA -1.238 61.143 62.300 0.135 0.000 1.043 127 V CB 2.387 34.293 31.823 0.139 0.000 1.068 127 V HN 0.014 nan 8.190 nan 0.000 0.439 128 I N 2.104 122.716 120.570 0.071 0.000 2.330 128 I HA 0.695 4.865 4.170 0.001 0.000 0.286 128 I C -0.052 176.096 176.117 0.051 0.000 1.025 128 I CA 0.340 61.672 61.300 0.054 0.000 1.197 128 I CB 1.071 39.100 38.000 0.048 0.000 1.358 128 I HN 0.983 nan 8.210 nan 0.000 0.467 133 A N 2.246 125.082 122.820 0.028 0.000 1.908 133 A HA 0.150 4.470 4.320 0.001 0.000 0.218 133 A C 2.166 179.751 177.584 0.001 0.000 1.181 133 A CA 1.729 53.781 52.037 0.024 0.000 0.627 133 A CB -0.907 18.118 19.000 0.042 0.000 0.818 133 A HN 0.622 nan 8.150 nan 0.000 0.445 134 I N -1.239 119.324 120.570 -0.012 0.000 2.127 134 I HA -0.277 3.894 4.170 0.001 0.000 0.241 134 I C 2.798 178.827 176.117 -0.146 0.000 1.075 134 I CA 1.910 63.170 61.300 -0.066 0.000 1.334 134 I CB -0.549 37.420 38.000 -0.051 0.000 1.040 134 I HN 0.397 nan 8.210 nan 0.000 0.405 135 R N 0.982 121.424 120.500 -0.097 0.000 2.083 135 R HA -0.201 4.140 4.340 0.001 0.000 0.237 135 R C 2.199 178.441 176.300 -0.097 0.000 1.137 135 R CA 1.730 57.767 56.100 -0.104 0.000 0.951 135 R CB -0.101 30.227 30.300 0.047 0.000 0.851 135 R HN 0.414 nan 8.270 nan 0.000 0.434 136 E N -0.457 119.717 120.200 -0.044 0.000 2.085 136 E HA -0.172 4.179 4.350 0.001 0.000 0.194 136 E C 2.048 178.599 176.600 -0.083 0.000 0.994 136 E CA 1.629 58.011 56.400 -0.030 0.000 0.801 136 E CB -0.007 29.691 29.700 -0.003 0.000 0.743 136 E HN 0.252 nan 8.360 nan 0.000 0.453 137 S N 0.491 116.117 115.700 -0.122 0.000 2.368 137 S HA -0.117 4.354 4.470 0.001 0.000 0.224 137 S C 1.965 176.328 174.600 -0.395 0.000 1.029 137 S CA 1.040 59.106 58.200 -0.224 0.000 0.988 137 S CB -0.081 63.016 63.200 -0.171 0.000 0.838 137 S HN 0.235 nan 8.310 nan 0.000 0.462 138 M N 0.884 120.222 119.600 -0.438 0.000 2.229 138 M HA -0.109 4.372 4.480 0.001 0.000 0.264 138 M C 2.073 178.181 176.300 -0.320 0.000 1.063 138 M CA 1.254 56.202 55.300 -0.587 0.000 1.114 138 M CB -0.489 31.370 32.600 -1.236 0.000 1.387 138 M HN 0.313 nan 8.290 nan 0.000 0.420 139 E N 0.517 120.624 120.200 -0.156 0.000 2.072 139 E HA -0.188 4.163 4.350 0.001 0.000 0.191 139 E C 1.923 178.505 176.600 -0.030 0.000 0.985 139 E CA 0.986 57.406 56.400 0.032 0.000 0.801 139 E CB -0.115 29.625 29.700 0.066 0.000 0.750 139 E HN 0.270 nan 8.360 nan 0.000 0.452 140 L N 0.976 122.145 121.223 -0.089 0.000 2.083 140 L HA -0.144 4.196 4.340 0.001 0.000 0.209 140 L C 1.996 178.798 176.870 -0.113 0.000 1.083 140 L CA 1.356 56.148 54.840 -0.080 0.000 0.752 140 L CB -0.124 41.892 42.059 -0.072 0.000 0.899 140 L HN 0.145 nan 8.230 nan 0.000 0.433 141 I N -1.088 119.357 120.570 -0.208 0.000 2.179 141 I HA -0.346 3.824 4.170 0.001 0.000 0.242 141 I C 2.471 178.536 176.117 -0.085 0.000 1.088 141 I CA 1.423 62.602 61.300 -0.202 0.000 1.357 141 I CB -0.273 37.535 38.000 -0.320 0.000 1.051 141 I HN 0.390 nan 8.210 nan 0.000 0.409 142 Q N 0.410 120.185 119.800 -0.041 0.000 2.046 142 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 142 Q C 2.483 178.486 176.000 0.005 0.000 0.975 142 Q CA 1.617 57.428 55.803 0.013 0.000 0.836 142 Q CB -0.308 28.476 28.738 0.076 0.000 0.896 142 Q HN 0.566 nan 8.270 nan 0.000 0.428 143 A N 1.704 124.525 122.820 0.001 0.000 1.948 143 A HA -0.202 4.118 4.320 0.001 0.000 0.220 143 A C 1.614 179.194 177.584 -0.006 0.000 1.177 143 A CA 1.520 53.557 52.037 -0.000 0.000 0.636 143 A CB -0.448 18.551 19.000 -0.002 0.000 0.815 143 A HN 0.299 nan 8.150 nan 0.000 0.449 144 N N -0.143 118.548 118.700 -0.015 0.000 2.434 144 N HA 0.020 4.761 4.740 0.001 0.000 0.196 144 N C -0.388 175.117 175.510 -0.009 0.000 1.183 144 N CA 0.639 53.682 53.050 -0.013 0.000 0.849 144 N CB -0.045 38.432 38.487 -0.016 0.000 0.992 144 N HN 0.528 nan 8.380 nan 0.000 0.460 145 K N -1.438 118.958 120.400 -0.006 0.000 3.069 145 K HA -0.201 4.120 4.320 0.001 0.000 0.267 145 K C -0.133 176.467 176.600 -0.000 0.000 1.082 145 K CA 0.681 56.968 56.287 -0.001 0.000 0.782 145 K CB -1.757 30.743 32.500 0.000 0.000 1.230 145 K HN 0.263 nan 8.250 nan 0.000 0.488 146 A N 0.495 123.311 122.820 -0.006 0.000 2.288 146 A HA 0.611 4.931 4.320 0.001 0.000 0.328 146 A C -0.541 177.041 177.584 -0.002 0.000 1.123 146 A CA -0.728 51.308 52.037 -0.003 0.000 0.861 146 A CB 0.837 19.833 19.000 -0.007 0.000 1.272 146 A HN 0.137 nan 8.150 nan 0.000 0.490 147 D N 0.260 120.664 120.400 0.007 0.000 2.185 147 D HA 0.510 5.150 4.640 0.001 0.000 0.247 147 D C -0.852 175.452 176.300 0.006 0.000 1.027 147 D CA 0.031 54.040 54.000 0.014 0.000 0.861 147 D CB 1.509 42.324 40.800 0.025 0.000 1.202 147 D HN 0.332 nan 8.370 nan 0.000 0.453 148 L N 1.587 122.813 121.223 0.006 0.000 2.281 148 L HA 0.370 4.710 4.340 0.001 0.000 0.285 148 L C 1.355 178.232 176.870 0.013 0.000 1.074 148 L CA -0.314 54.516 54.840 -0.017 0.000 0.817 148 L CB 1.277 43.317 42.059 -0.031 0.000 1.168 148 L HN 0.502 nan 8.230 nan 0.000 0.434 149 A N 2.914 125.745 122.820 0.018 0.000 1.975 149 A HA 0.577 4.898 4.320 0.001 0.000 0.215 149 A C 0.996 178.591 177.584 0.019 0.000 1.170 149 A CA 0.946 53.008 52.037 0.043 0.000 0.656 149 A CB -0.070 18.989 19.000 0.097 0.000 0.821 149 A HN 0.828 nan 8.150 nan 0.000 0.449 150 G N -2.765 106.024 108.800 -0.017 0.000 2.320 150 G HA2 0.437 4.398 3.960 0.001 0.000 0.297 150 G HA3 0.437 4.398 3.960 0.001 0.000 0.297 150 G C -1.720 173.146 174.900 -0.057 0.000 1.344 150 G CA -0.041 45.044 45.100 -0.025 0.000 0.851 150 G HN 0.655 nan 8.290 nan 0.000 0.567 151 V N 0.230 120.119 119.914 -0.042 0.000 2.577 151 V HA 0.724 4.845 4.120 0.001 0.000 0.303 151 V C -0.701 175.383 176.094 -0.017 0.000 1.042 151 V CA -0.759 61.516 62.300 -0.041 0.000 0.872 151 V CB 1.487 33.290 31.823 -0.034 0.000 0.998 151 V HN 0.985 nan 8.190 nan 0.000 0.423 152 L N 7.113 128.334 121.223 -0.005 0.000 2.313 152 L HA 0.885 5.226 4.340 0.001 0.000 0.283 152 L C -0.265 176.687 176.870 0.136 0.000 1.013 152 L CA -0.082 54.786 54.840 0.048 0.000 0.816 152 L CB 1.714 43.807 42.059 0.055 0.000 1.236 152 L HN 0.627 nan 8.230 nan 0.000 0.419 153 V N 2.314 122.292 119.914 0.108 0.000 3.103 153 V HA 0.877 4.997 4.120 0.001 0.000 0.318 153 V C 0.909 176.988 176.094 -0.025 0.000 1.114 153 V CA -0.020 62.362 62.300 0.138 0.000 1.020 153 V CB 0.900 32.766 31.823 0.070 0.000 1.085 153 V HN 0.864 nan 8.190 nan 0.000 0.446 154 A N 1.529 124.291 122.820 -0.096 0.000 1.855 154 A HA 0.330 4.651 4.320 0.001 0.000 0.215 154 A C 0.882 178.195 177.584 -0.452 0.000 1.191 154 A CA 2.082 53.834 52.037 -0.476 0.000 0.613 154 A CB -0.328 18.392 19.000 -0.467 0.000 0.829 154 A HN 1.107 nan 8.150 nan 0.000 0.442 155 I N -0.908 119.445 120.570 -0.361 0.000 2.894 155 I HA 0.495 4.665 4.170 0.001 0.000 0.302 155 I C -2.352 173.698 176.117 -0.111 0.000 1.188 155 I CA -0.875 60.249 61.300 -0.293 0.000 1.014 155 I CB 2.306 40.011 38.000 -0.493 0.000 1.242 155 I HN 0.461 nan 8.210 nan 0.000 0.430 156 D N 3.699 124.062 120.400 -0.061 0.000 2.692 156 D HA 0.334 4.974 4.640 0.001 0.000 0.290 156 D C -1.586 174.754 176.300 0.065 0.000 1.281 156 D CA -0.854 53.180 54.000 0.057 0.000 0.804 156 D CB 1.048 41.871 40.800 0.038 0.000 1.331 156 D HN 0.449 nan 8.370 nan 0.000 0.432 157 R N 0.463 121.028 120.500 0.109 0.000 2.221 157 R HA 0.580 4.921 4.340 0.001 0.000 0.327 157 R C 0.138 176.473 176.300 0.059 0.000 1.033 157 R CA -0.373 55.786 56.100 0.099 0.000 0.887 157 R CB 0.998 31.372 30.300 0.124 0.000 1.057 157 R HN 0.349 nan 8.270 nan 0.000 0.455 168 I N -1.306 119.293 120.570 0.049 0.000 2.202 168 I HA -0.133 4.037 4.170 0.001 0.000 0.242 168 I C 2.082 178.228 176.117 0.050 0.000 1.091 168 I CA 2.211 63.540 61.300 0.048 0.000 1.368 168 I CB -0.634 37.392 38.000 0.043 0.000 1.058 168 I HN 0.379 nan 8.210 nan 0.000 0.410 169 Q N 1.074 120.900 119.800 0.044 0.000 2.224 169 Q HA -0.210 4.131 4.340 0.001 0.000 0.203 169 Q C 2.227 178.253 176.000 0.043 0.000 0.970 169 Q CA 1.924 57.751 55.803 0.039 0.000 0.865 169 Q CB -0.126 28.631 28.738 0.031 0.000 0.922 169 Q HN 0.798 nan 8.270 nan 0.000 0.445 170 E N -0.419 119.811 120.200 0.050 0.000 2.112 170 E HA -0.104 4.246 4.350 0.001 0.000 0.190 170 E C 1.915 178.569 176.600 0.091 0.000 0.979 170 E CA 1.128 57.559 56.400 0.051 0.000 0.814 170 E CB -0.217 29.511 29.700 0.046 0.000 0.762 170 E HN 0.055 nan 8.360 nan 0.000 0.460 171 V N 1.453 121.444 119.914 0.128 0.000 2.407 171 V HA -0.239 3.882 4.120 0.001 0.000 0.248 171 V C 2.329 178.548 176.094 0.208 0.000 1.055 171 V CA 2.208 64.642 62.300 0.223 0.000 1.049 171 V CB -0.578 31.325 31.823 0.134 0.000 0.662 171 V HN 0.253 nan 8.190 nan 0.000 0.455 172 E N 0.076 120.344 120.200 0.113 0.000 2.017 172 E HA -0.250 4.101 4.350 0.001 0.000 0.193 172 E C 2.393 179.033 176.600 0.067 0.000 0.997 172 E CA 1.585 58.035 56.400 0.084 0.000 0.804 172 E CB -0.147 29.585 29.700 0.053 0.000 0.757 172 E HN 0.377 nan 8.360 nan 0.000 0.448 173 R N 0.489 121.011 120.500 0.037 0.000 2.066 173 R HA -0.124 4.216 4.340 0.001 0.000 0.232 173 R C 1.692 177.965 176.300 -0.046 0.000 1.131 173 R CA 1.958 58.057 56.100 -0.001 0.000 0.955 173 R CB -0.225 30.069 30.300 -0.010 0.000 0.851 173 R HN 0.169 nan 8.270 nan 0.000 0.432 174 D N -0.670 119.679 120.400 -0.084 0.000 2.104 174 D HA -0.166 4.475 4.640 0.001 0.000 0.194 174 D C 1.172 177.197 176.300 -0.459 0.000 0.994 174 D CA 1.483 55.294 54.000 -0.314 0.000 0.830 174 D CB -0.075 40.453 40.800 -0.454 0.000 0.959 174 D HN 0.271 nan 8.370 nan 0.000 0.452 175 F N -1.033 118.909 119.950 -0.013 0.000 2.678 175 F HA 0.329 4.856 4.527 0.001 0.000 0.305 175 F C 1.556 177.346 175.800 -0.016 0.000 1.090 175 F CA 0.185 58.174 58.000 -0.019 0.000 1.272 175 F CB 0.585 39.569 39.000 -0.028 0.000 1.060 175 F HN -0.014 nan 8.300 nan 0.000 0.576 176 G N 1.354 110.220 108.800 0.110 0.000 2.225 176 G HA2 -0.249 3.712 3.960 0.001 0.000 0.264 176 G HA3 -0.249 3.712 3.960 0.001 0.000 0.264 176 G C -0.073 174.869 174.900 0.072 0.000 1.060 176 G CA -0.013 45.127 45.100 0.066 0.000 0.833 176 G HN 0.632 nan 8.290 nan 0.000 0.498 177 C N -2.288 117.061 119.300 0.083 0.000 3.241 177 C HA 0.984 5.445 4.460 0.001 0.000 0.312 177 C C 0.630 175.649 174.990 0.048 0.000 1.350 177 C CA -0.542 58.511 59.018 0.058 0.000 1.415 177 C CB 1.481 29.251 27.740 0.050 0.000 1.770 177 C HN 1.955 nan 8.230 nan 0.000 0.466 178 A N 0.761 123.602 122.820 0.034 0.000 2.340 178 A HA 0.676 4.997 4.320 0.001 0.000 0.268 178 A C -0.406 177.190 177.584 0.020 0.000 1.100 178 A CA -0.346 51.708 52.037 0.028 0.000 0.803 178 A CB 0.286 19.301 19.000 0.025 0.000 1.043 178 A HN 1.460 nan 8.150 nan 0.000 0.488 179 V N 3.816 123.742 119.914 0.021 0.000 2.378 179 V HA 0.395 4.516 4.120 0.001 0.000 0.288 179 V C 0.018 176.119 176.094 0.012 0.000 1.016 179 V CA -0.123 62.186 62.300 0.015 0.000 0.840 179 V CB 0.554 32.391 31.823 0.023 0.000 0.994 179 V HN 0.762 nan 8.190 nan 0.000 0.431 180 I N 2.893 123.466 120.570 0.005 0.000 2.982 180 I HA 1.012 5.182 4.170 0.001 0.000 0.312 180 I C 0.070 176.179 176.117 -0.013 0.000 1.041 180 I CA -0.533 60.767 61.300 -0.000 0.000 1.053 180 I CB 2.410 40.411 38.000 0.003 0.000 1.248 180 I HN 0.592 nan 8.210 nan 0.000 0.471 181 S N 1.468 117.146 115.700 -0.036 0.000 2.607 181 S HA 0.546 5.017 4.470 0.001 0.000 0.273 181 S C 0.322 174.842 174.600 -0.132 0.000 1.148 181 S CA -0.858 57.288 58.200 -0.090 0.000 0.833 181 S CB 1.604 64.746 63.200 -0.096 0.000 1.130 181 S HN 0.707 nan 8.310 nan 0.000 0.470 182 I N 0.671 121.075 120.570 -0.276 0.000 2.252 182 I HA 0.013 4.183 4.170 0.001 0.000 0.245 182 I C 0.704 176.692 176.117 -0.214 0.000 1.102 182 I CA 1.208 62.325 61.300 -0.305 0.000 1.385 182 I CB -0.082 37.437 38.000 -0.802 0.000 1.064 182 I HN 0.663 nan 8.210 nan 0.000 0.414 183 V N -2.920 116.862 119.914 -0.220 0.000 3.159 183 V HA 0.665 4.785 4.120 0.001 0.000 0.308 183 V C -0.383 175.628 176.094 -0.139 0.000 1.190 183 V CA -0.776 61.436 62.300 -0.148 0.000 1.037 183 V CB 1.690 33.451 31.823 -0.104 0.000 1.060 183 V HN 0.134 nan 8.190 nan 0.000 0.437 184 S N 1.709 117.347 115.700 -0.103 0.000 2.718 184 S HA 0.606 5.077 4.470 0.001 0.000 0.300 184 S C 0.698 175.244 174.600 -0.089 0.000 1.117 184 S CA -0.126 58.026 58.200 -0.080 0.000 1.002 184 S CB 1.608 64.786 63.200 -0.037 0.000 1.092 184 S HN 1.432 nan 8.310 nan 0.000 0.542 185 L N 1.493 122.683 121.223 -0.054 0.000 2.079 185 L HA -0.018 4.322 4.340 0.001 0.000 0.210 185 L C 2.371 179.248 176.870 0.012 0.000 1.081 185 L CA 2.313 57.142 54.840 -0.017 0.000 0.752 185 L CB -1.677 40.441 42.059 0.097 0.000 0.896 185 L HN 0.960 nan 8.230 nan 0.000 0.433 186 T N -0.380 114.180 114.554 0.011 0.000 2.759 186 T HA -0.177 4.174 4.350 0.001 0.000 0.269 186 T C 1.483 176.188 174.700 0.008 0.000 1.042 186 T CA 1.611 63.718 62.100 0.012 0.000 1.140 186 T CB -0.341 68.531 68.868 0.008 0.000 0.864 186 T HN 0.462 nan 8.240 nan 0.000 0.455 187 D N 1.092 121.486 120.400 -0.009 0.000 2.117 187 D HA -0.005 4.635 4.640 0.001 0.000 0.198 187 D C 2.240 178.559 176.300 0.032 0.000 0.982 187 D CA 0.717 54.714 54.000 -0.004 0.000 0.828 187 D CB -0.285 40.488 40.800 -0.045 0.000 0.967 187 D HN 0.322 nan 8.370 nan 0.000 0.464 188 L N 0.726 121.957 121.223 0.014 0.000 2.042 188 L HA -0.155 4.185 4.340 0.001 0.000 0.210 188 L C 2.609 179.536 176.870 0.094 0.000 1.076 188 L CA 0.886 55.775 54.840 0.082 0.000 0.749 188 L CB -0.432 41.699 42.059 0.121 0.000 0.893 188 L HN 0.041 nan 8.230 nan 0.000 0.432 189 I N -0.443 120.154 120.570 0.046 0.000 2.179 189 I HA -0.263 3.908 4.170 0.001 0.000 0.242 189 I C 2.562 178.687 176.117 0.013 0.000 1.088 189 I CA 1.568 62.871 61.300 0.006 0.000 1.357 189 I CB -0.629 37.376 38.000 0.009 0.000 1.051 189 I HN 0.276 nan 8.210 nan 0.000 0.409 190 T N 0.295 114.869 114.554 0.032 0.000 2.635 190 T HA -0.305 4.046 4.350 0.001 0.000 0.267 190 T C 1.771 176.498 174.700 0.044 0.000 1.040 190 T CA 1.965 64.082 62.100 0.027 0.000 1.156 190 T CB -0.706 68.181 68.868 0.031 0.000 0.863 190 T HN 0.343 nan 8.240 nan 0.000 0.430 191 Y N 1.743 122.022 120.300 -0.036 0.000 2.053 191 Y HA -0.175 4.375 4.550 0.001 0.000 0.277 191 Y C 2.228 178.099 175.900 -0.048 0.000 1.159 191 Y CA 1.308 59.391 58.100 -0.029 0.000 1.125 191 Y CB -0.591 37.866 38.460 -0.005 0.000 0.969 191 Y HN 0.098 nan 8.280 nan 0.000 0.492 192 L N 0.104 121.385 121.223 0.096 0.000 2.081 192 L HA -0.296 4.044 4.340 0.001 0.000 0.212 192 L C 2.362 179.155 176.870 -0.129 0.000 1.080 192 L CA 1.880 56.677 54.840 -0.071 0.000 0.754 192 L CB -0.594 41.339 42.059 -0.210 0.000 0.893 192 L HN 0.386 nan 8.230 nan 0.000 0.433 193 E N -0.583 119.557 120.200 -0.100 0.000 2.130 193 E HA -0.192 4.158 4.350 0.001 0.000 0.196 193 E C 0.812 177.343 176.600 -0.115 0.000 0.998 193 E CA 0.928 57.272 56.400 -0.092 0.000 0.806 193 E CB 0.109 29.772 29.700 -0.062 0.000 0.738 193 E HN 0.541 nan 8.360 nan 0.000 0.459 194 Q N 0.000 119.699 119.800 -0.169 0.000 2.315 194 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 194 Q CA 0.000 55.693 55.803 -0.184 0.000 1.022 194 Q CB 0.000 28.642 28.738 -0.160 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481