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 3f5r_1_A DATA FIRST_RESID -1 DATA SEQUENCE QGXSTDFDRI YLNQSKFSGR FRIADSGLGW KISTSGGSAA NQARKPFLLP DATA SEQUENCE ATELSTVQWS RGCRGYDLKI NTKNQGVIQL DGFSQDDYNL IKNDFHRRFN DATA SEQUENCE IQVEQREHSL RGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 -1 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 -1 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 3 T N 2.417 116.891 114.554 -0.134 0.000 2.758 3 T HA 0.654 5.003 4.350 -0.001 0.000 0.285 3 T C -1.470 173.085 174.700 -0.242 0.000 0.981 3 T CA -0.392 61.598 62.100 -0.183 0.000 0.965 3 T CB 0.754 69.555 68.868 -0.111 0.000 0.927 3 T HN 0.564 nan 8.240 nan 0.000 0.448 4 D N 2.016 122.194 120.400 -0.369 0.000 2.350 4 D HA 0.584 5.223 4.640 -0.001 0.000 0.245 4 D C -0.816 175.216 176.300 -0.447 0.000 1.036 4 D CA -0.351 53.501 54.000 -0.246 0.000 0.848 4 D CB 1.438 42.161 40.800 -0.128 0.000 1.307 4 D HN 0.353 nan 8.370 nan 0.000 0.469 5 F N 0.622 120.678 119.950 0.178 0.000 2.547 5 F HA 0.275 4.802 4.527 -0.001 0.000 0.316 5 F C 0.325 176.244 175.800 0.198 0.000 1.121 5 F CA -0.931 57.233 58.000 0.273 0.000 0.911 5 F CB 1.913 41.242 39.000 0.547 0.000 1.179 5 F HN -0.062 nan 8.300 nan 0.000 0.443 6 D N 1.984 122.548 120.400 0.274 0.000 2.332 6 D HA 0.412 5.051 4.640 -0.001 0.000 0.252 6 D C 0.190 176.555 176.300 0.109 0.000 1.050 6 D CA -0.257 53.829 54.000 0.142 0.000 0.970 6 D CB 1.008 41.854 40.800 0.076 0.000 1.141 6 D HN 0.466 nan 8.370 nan 0.000 0.485 7 R N 0.119 120.627 120.500 0.012 0.000 3.336 7 R HA -0.145 4.194 4.340 -0.001 0.000 0.260 7 R C -0.625 175.583 176.300 -0.152 0.000 1.032 7 R CA 0.371 56.424 56.100 -0.078 0.000 0.693 7 R CB -1.710 28.601 30.300 0.019 0.000 1.134 7 R HN 0.352 nan 8.270 nan 0.000 0.433 8 I N 0.868 121.373 120.570 -0.107 0.000 2.460 8 I HA 0.345 4.514 4.170 -0.001 0.000 0.298 8 I C 0.602 176.700 176.117 -0.031 0.000 0.989 8 I CA -0.947 60.296 61.300 -0.094 0.000 1.173 8 I CB 1.076 39.085 38.000 0.014 0.000 1.338 8 I HN -0.031 nan 8.210 nan 0.000 0.456 9 Y N 4.876 125.184 120.300 0.014 0.000 2.377 9 Y HA 0.491 5.041 4.550 -0.001 0.000 0.339 9 Y C -0.057 175.590 175.900 -0.422 0.000 1.011 9 Y CA -0.933 57.132 58.100 -0.059 0.000 1.093 9 Y CB 1.895 40.313 38.460 -0.070 0.000 1.201 9 Y HN 0.358 nan 8.280 nan 0.000 0.455 10 L N 4.686 125.462 121.223 -0.744 0.000 2.280 10 L HA 0.484 4.824 4.340 -0.001 0.000 0.287 10 L C -0.241 176.296 176.870 -0.555 0.000 1.023 10 L CA -0.508 53.766 54.840 -0.944 0.000 0.819 10 L CB 0.396 41.359 42.059 -1.827 0.000 1.212 10 L HN 0.727 nan 8.230 nan 0.000 0.420 11 N N 4.114 122.590 118.700 -0.374 0.000 2.725 11 N HA -0.219 4.520 4.740 -0.001 0.000 0.251 11 N C -0.352 175.048 175.510 -0.183 0.000 1.031 11 N CA 1.144 54.043 53.050 -0.253 0.000 0.720 11 N CB -0.665 37.663 38.487 -0.266 0.000 0.930 11 N HN 0.756 nan 8.380 nan 0.000 0.543 12 Q N -3.841 115.868 119.800 -0.152 0.000 2.494 12 Q HA -0.202 4.137 4.340 -0.001 0.000 0.272 12 Q C 0.026 175.990 176.000 -0.060 0.000 1.145 12 Q CA 1.316 57.049 55.803 -0.116 0.000 0.943 12 Q CB -2.498 26.166 28.738 -0.124 0.000 1.338 12 Q HN 0.862 nan 8.270 nan 0.000 0.492 13 S N -0.870 114.819 115.700 -0.019 0.000 2.558 13 S HA 0.145 4.614 4.470 -0.001 0.000 0.287 13 S C 1.371 176.091 174.600 0.199 0.000 1.321 13 S CA -0.279 57.976 58.200 0.090 0.000 1.048 13 S CB 1.305 64.569 63.200 0.107 0.000 0.844 13 S HN 0.122 nan 8.310 nan 0.000 0.512 14 K N 0.830 121.308 120.400 0.130 0.000 2.025 14 K HA 0.085 4.404 4.320 -0.001 0.000 0.207 14 K C 0.273 176.954 176.600 0.135 0.000 1.049 14 K CA 0.816 57.132 56.287 0.049 0.000 0.933 14 K CB -0.438 31.998 32.500 -0.107 0.000 0.714 14 K HN 0.647 nan 8.250 nan 0.000 0.438 15 F N 1.689 121.786 119.950 0.245 0.000 2.459 15 F HA -0.024 4.503 4.527 -0.001 0.000 0.346 15 F C 1.439 177.398 175.800 0.266 0.000 1.128 15 F CA -0.310 57.827 58.000 0.229 0.000 1.268 15 F CB 0.456 39.571 39.000 0.192 0.000 1.161 15 F HN -0.065 nan 8.300 nan 0.000 0.583 16 S N 1.060 116.902 115.700 0.237 0.000 2.713 16 S HA 0.938 5.407 4.470 -0.001 0.000 0.283 16 S C -0.088 174.490 174.600 -0.037 0.000 1.161 16 S CA -0.173 57.909 58.200 -0.196 0.000 0.999 16 S CB 1.742 64.530 63.200 -0.687 0.000 1.039 16 S HN 0.969 nan 8.310 nan 0.000 0.548 17 G N -0.213 108.526 108.800 -0.103 0.000 2.663 17 G HA2 0.554 4.513 3.960 -0.001 0.000 0.299 17 G HA3 0.554 4.513 3.960 -0.001 0.000 0.299 17 G C -1.634 173.082 174.900 -0.305 0.000 1.372 17 G CA -1.188 43.597 45.100 -0.525 0.000 0.781 17 G HN 0.866 nan 8.290 nan 0.000 0.491 18 R N -0.501 119.784 120.500 -0.358 0.000 2.254 18 R HA 0.529 4.868 4.340 -0.001 0.000 0.318 18 R C -1.285 175.090 176.300 0.126 0.000 1.031 18 R CA -0.589 55.478 56.100 -0.054 0.000 0.905 18 R CB 0.611 30.874 30.300 -0.062 0.000 1.050 18 R HN 0.332 nan 8.270 nan 0.000 0.456 19 F N 4.695 124.803 119.950 0.262 0.000 2.420 19 F HA 0.459 4.985 4.527 -0.001 0.000 0.342 19 F C -0.785 175.272 175.800 0.427 0.000 1.113 19 F CA -0.837 57.437 58.000 0.455 0.000 1.059 19 F CB 0.935 40.286 39.000 0.585 0.000 1.128 19 F HN 0.462 nan 8.300 nan 0.000 0.475 20 R N 7.247 127.697 120.500 -0.084 0.000 2.561 20 R HA 0.571 4.910 4.340 -0.001 0.000 0.297 20 R C -1.302 174.793 176.300 -0.342 0.000 0.969 20 R CA -0.891 55.088 56.100 -0.202 0.000 0.879 20 R CB 2.238 32.517 30.300 -0.034 0.000 1.178 20 R HN 0.643 nan 8.270 nan 0.000 0.445 21 I N 2.510 122.896 120.570 -0.307 0.000 2.330 21 I HA 0.454 4.623 4.170 -0.001 0.000 0.289 21 I C 0.019 176.081 176.117 -0.092 0.000 1.001 21 I CA -0.423 60.771 61.300 -0.176 0.000 1.193 21 I CB 1.642 39.548 38.000 -0.157 0.000 1.345 21 I HN 0.635 nan 8.210 nan 0.000 0.461 22 A N 4.152 126.973 122.820 0.001 0.000 2.386 22 A HA 0.473 4.792 4.320 -0.001 0.000 0.308 22 A C 0.323 177.919 177.584 0.019 0.000 1.128 22 A CA -0.573 51.454 52.037 -0.017 0.000 0.789 22 A CB 1.042 20.043 19.000 0.003 0.000 1.325 22 A HN 0.656 nan 8.150 nan 0.000 0.437 23 D N 0.560 120.931 120.400 -0.049 0.000 2.182 23 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 23 D C 2.113 178.501 176.300 0.147 0.000 0.986 23 D CA 2.142 56.118 54.000 -0.040 0.000 0.847 23 D CB -0.103 40.656 40.800 -0.068 0.000 0.942 23 D HN 0.565 nan 8.370 nan 0.000 0.467 24 S N -1.025 114.738 115.700 0.106 0.000 2.522 24 S HA 0.309 4.778 4.470 -0.001 0.000 0.227 24 S C 1.181 175.839 174.600 0.097 0.000 0.986 24 S CA 0.518 58.771 58.200 0.088 0.000 0.929 24 S CB 0.440 63.660 63.200 0.032 0.000 0.769 24 S HN 0.386 nan 8.310 nan 0.000 0.529 25 G N 0.289 109.192 108.800 0.172 0.000 2.278 25 G HA2 0.194 4.153 3.960 -0.001 0.000 0.265 25 G HA3 0.194 4.153 3.960 -0.001 0.000 0.265 25 G C -1.671 173.274 174.900 0.076 0.000 1.329 25 G CA -0.770 44.334 45.100 0.007 0.000 1.017 25 G HN 0.336 nan 8.290 nan 0.000 0.472 26 L N 0.409 121.669 121.223 0.061 0.000 2.334 26 L HA 0.816 5.156 4.340 -0.001 0.000 0.272 26 L C 0.797 177.798 176.870 0.220 0.000 1.020 26 L CA -0.449 54.523 54.840 0.220 0.000 0.812 26 L CB 1.882 44.208 42.059 0.444 0.000 1.264 26 L HN 1.092 nan 8.230 nan 0.000 0.439 27 G N 0.156 109.141 108.800 0.308 0.000 2.619 27 G HA2 0.563 4.522 3.960 -0.001 0.000 0.296 27 G HA3 0.563 4.522 3.960 -0.001 0.000 0.296 27 G C -2.726 172.534 174.900 0.600 0.000 1.334 27 G CA -0.393 44.911 45.100 0.339 0.000 0.934 27 G HN 0.611 nan 8.290 nan 0.000 0.476 28 W N 1.282 122.816 121.300 0.390 0.000 3.274 28 W HA 0.710 5.369 4.660 -0.001 0.000 0.327 28 W C -1.069 175.588 176.519 0.229 0.000 1.172 28 W CA -0.904 56.653 57.345 0.353 0.000 1.217 28 W CB 1.973 31.652 29.460 0.366 0.000 1.376 28 W HN 0.529 nan 8.180 nan 0.000 0.507 29 K N 6.530 126.603 120.400 -0.546 0.000 2.513 29 K HA 0.447 4.767 4.320 -0.001 0.000 0.251 29 K C -0.583 175.402 176.600 -1.026 0.000 0.939 29 K CA -0.736 55.198 56.287 -0.588 0.000 0.793 29 K CB 1.490 33.843 32.500 -0.246 0.000 1.241 29 K HN 0.597 nan 8.250 nan 0.000 0.431 30 I N 2.387 122.372 120.570 -0.975 0.000 2.906 30 I HA -0.119 4.050 4.170 -0.001 0.000 0.302 30 I C 0.211 176.025 176.117 -0.505 0.000 1.220 30 I CA 0.895 61.735 61.300 -0.766 0.000 1.441 30 I CB 0.750 38.367 38.000 -0.639 0.000 1.336 30 I HN 0.442 nan 8.210 nan 0.000 0.565 31 S N 4.602 120.079 115.700 -0.371 0.000 2.605 31 S HA 0.616 5.085 4.470 -0.001 0.000 0.308 31 S C -0.437 174.098 174.600 -0.108 0.000 1.113 31 S CA -0.376 57.692 58.200 -0.220 0.000 1.049 31 S CB 1.353 64.445 63.200 -0.180 0.000 1.001 31 S HN 0.774 nan 8.310 nan 0.000 0.480 32 T N 2.015 116.520 114.554 -0.082 0.000 2.587 32 T HA 0.680 5.029 4.350 -0.001 0.000 0.282 32 T C -0.458 174.252 174.700 0.017 0.000 1.018 32 T CA -0.021 62.092 62.100 0.022 0.000 1.120 32 T CB 0.774 69.680 68.868 0.063 0.000 1.538 32 T HN 0.793 nan 8.240 nan 0.000 0.480 33 S N -1.245 114.486 115.700 0.051 0.000 2.745 33 S HA 0.677 5.146 4.470 -0.001 0.000 0.292 33 S C 1.206 175.818 174.600 0.021 0.000 1.133 33 S CA 0.378 58.598 58.200 0.033 0.000 0.998 33 S CB 0.818 64.045 63.200 0.046 0.000 1.087 33 S HN 2.124 nan 8.310 nan 0.000 0.551 34 G N -0.601 108.208 108.800 0.014 0.000 2.213 34 G HA2 0.166 4.125 3.960 -0.001 0.000 0.236 34 G HA3 0.166 4.125 3.960 -0.001 0.000 0.236 34 G C 1.402 176.299 174.900 -0.004 0.000 0.991 34 G CA 0.610 45.715 45.100 0.008 0.000 0.629 34 G HN 2.276 nan 8.290 nan 0.000 0.517 35 G N -0.115 108.679 108.800 -0.011 0.000 2.620 35 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.315 35 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.315 35 G C 1.225 176.110 174.900 -0.025 0.000 1.179 35 G CA 1.388 46.477 45.100 -0.018 0.000 0.971 35 G HN 1.568 nan 8.290 nan 0.000 0.544 36 S N 1.732 117.420 115.700 -0.021 0.000 2.593 36 S HA 0.485 4.954 4.470 -0.001 0.000 0.217 36 S C 2.026 176.614 174.600 -0.021 0.000 0.966 36 S CA 1.235 59.421 58.200 -0.023 0.000 0.914 36 S CB 0.044 63.233 63.200 -0.019 0.000 0.776 36 S HN 1.149 nan 8.310 nan 0.000 0.523 37 A N 1.983 124.793 122.820 -0.018 0.000 1.865 37 A HA 0.490 4.809 4.320 -0.001 0.000 0.216 37 A C 2.251 179.819 177.584 -0.025 0.000 1.315 37 A CA 0.921 52.949 52.037 -0.015 0.000 0.605 37 A CB -1.343 17.653 19.000 -0.006 0.000 0.984 37 A HN 0.455 nan 8.150 nan 0.000 0.470 38 A N -0.050 122.754 122.820 -0.027 0.000 1.873 38 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 38 A C 1.872 179.405 177.584 -0.086 0.000 1.186 38 A CA 1.739 53.748 52.037 -0.046 0.000 0.616 38 A CB -0.734 18.249 19.000 -0.028 0.000 0.823 38 A HN 0.540 nan 8.150 nan 0.000 0.442 39 N N -0.389 118.262 118.700 -0.081 0.000 2.289 39 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 39 N C 1.802 177.257 175.510 -0.091 0.000 1.016 39 N CA 1.212 54.199 53.050 -0.104 0.000 0.872 39 N CB -0.272 38.162 38.487 -0.088 0.000 0.973 39 N HN 0.646 nan 8.380 nan 0.000 0.433 40 Q N 0.486 120.247 119.800 -0.064 0.000 2.212 40 Q HA 0.110 4.449 4.340 -0.001 0.000 0.199 40 Q C 1.465 177.437 176.000 -0.047 0.000 0.950 40 Q CA 0.650 56.423 55.803 -0.050 0.000 0.863 40 Q CB 0.112 28.828 28.738 -0.036 0.000 0.944 40 Q HN 0.273 nan 8.270 nan 0.000 0.465 41 A N 1.020 123.810 122.820 -0.050 0.000 2.119 41 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 41 A C 0.794 178.346 177.584 -0.053 0.000 1.152 41 A CA 0.035 52.047 52.037 -0.042 0.000 0.708 41 A CB -0.069 18.911 19.000 -0.034 0.000 0.805 41 A HN 0.107 nan 8.150 nan 0.000 0.460 42 R N 1.273 121.722 120.500 -0.084 0.000 2.590 42 R HA 0.270 4.609 4.340 -0.001 0.000 0.274 42 R C -0.509 175.752 176.300 -0.065 0.000 1.061 42 R CA 0.220 56.258 56.100 -0.104 0.000 1.081 42 R CB 0.282 30.474 30.300 -0.179 0.000 0.984 42 R HN 0.180 nan 8.270 nan 0.000 0.448 43 K N 3.232 123.612 120.400 -0.033 0.000 2.203 43 K HA 0.472 4.791 4.320 -0.001 0.000 0.251 43 K C -2.115 174.506 176.600 0.036 0.000 0.944 43 K CA -1.852 54.438 56.287 0.005 0.000 0.829 43 K CB 1.692 34.211 32.500 0.032 0.000 1.125 43 K HN 0.405 nan 8.250 nan 0.000 0.430 44 P HA 0.228 nan 4.420 nan 0.000 0.281 44 P C -0.708 176.729 177.300 0.229 0.000 1.249 44 P CA -0.543 62.630 63.100 0.122 0.000 0.810 44 P CB 0.496 32.242 31.700 0.077 0.000 1.008 45 F N 2.950 123.032 119.950 0.220 0.000 2.467 45 F HA 0.358 4.884 4.527 -0.001 0.000 0.362 45 F C -0.767 175.151 175.800 0.196 0.000 1.090 45 F CA -0.234 57.901 58.000 0.225 0.000 1.202 45 F CB 0.165 39.358 39.000 0.321 0.000 1.113 45 F HN 0.085 nan 8.300 nan 0.000 0.541 46 L N 7.813 128.696 121.223 -0.567 0.000 2.376 46 L HA 0.455 4.794 4.340 -0.001 0.000 0.275 46 L C -1.382 175.117 176.870 -0.618 0.000 0.987 46 L CA -1.016 53.577 54.840 -0.412 0.000 0.828 46 L CB 1.862 43.817 42.059 -0.173 0.000 1.249 46 L HN 0.562 nan 8.230 nan 0.000 0.409 47 L N 6.242 127.214 121.223 -0.418 0.000 2.318 47 L HA 0.630 4.969 4.340 -0.001 0.000 0.277 47 L C -2.462 174.330 176.870 -0.131 0.000 1.008 47 L CA -1.577 53.100 54.840 -0.272 0.000 0.846 47 L CB 1.390 43.382 42.059 -0.113 0.000 1.220 47 L HN 0.232 nan 8.230 nan 0.000 0.423 48 P HA 0.132 nan 4.420 nan 0.000 0.269 48 P C 0.161 177.396 177.300 -0.109 0.000 1.209 48 P CA 0.062 63.113 63.100 -0.082 0.000 0.776 48 P CB 0.958 32.622 31.700 -0.060 0.000 0.876 49 A N 2.478 125.226 122.820 -0.120 0.000 1.978 49 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 49 A C 2.214 179.714 177.584 -0.139 0.000 1.170 49 A CA 2.374 54.269 52.037 -0.237 0.000 0.636 49 A CB -1.771 17.181 19.000 -0.080 0.000 0.810 49 A HN 0.552 nan 8.150 nan 0.000 0.448 50 T N -1.034 113.483 114.554 -0.062 0.000 2.929 50 T HA -0.120 4.229 4.350 -0.001 0.000 0.271 50 T C 1.649 176.330 174.700 -0.033 0.000 1.085 50 T CA 1.626 63.708 62.100 -0.031 0.000 1.125 50 T CB -0.354 68.505 68.868 -0.014 0.000 0.874 50 T HN 0.476 nan 8.240 nan 0.000 0.494 51 E N 0.378 120.550 120.200 -0.047 0.000 2.358 51 E HA 0.130 4.479 4.350 -0.001 0.000 0.195 51 E C 0.532 177.120 176.600 -0.020 0.000 1.010 51 E CA 0.057 56.442 56.400 -0.025 0.000 0.856 51 E CB -0.073 29.616 29.700 -0.019 0.000 0.795 51 E HN 0.566 nan 8.360 nan 0.000 0.504 52 L N 0.636 121.825 121.223 -0.056 0.000 2.410 52 L HA 0.026 4.365 4.340 -0.001 0.000 0.273 52 L C 1.436 178.310 176.870 0.006 0.000 1.152 52 L CA -0.025 54.795 54.840 -0.033 0.000 0.855 52 L CB 1.070 43.058 42.059 -0.118 0.000 1.129 52 L HN -0.056 nan 8.230 nan 0.000 0.463 53 S N 0.844 116.562 115.700 0.029 0.000 2.998 53 S HA 0.209 4.678 4.470 -0.001 0.000 0.208 53 S C 0.484 175.115 174.600 0.051 0.000 0.876 53 S CA 0.519 58.741 58.200 0.037 0.000 0.836 53 S CB 0.544 63.761 63.200 0.028 0.000 0.817 53 S HN 0.811 nan 8.310 nan 0.000 0.631 54 T N -0.076 114.504 114.554 0.043 0.000 2.916 54 T HA 0.807 5.156 4.350 -0.001 0.000 0.292 54 T C -1.144 173.567 174.700 0.018 0.000 1.055 54 T CA -0.683 61.440 62.100 0.038 0.000 1.009 54 T CB 1.729 70.613 68.868 0.027 0.000 1.118 54 T HN 0.153 nan 8.240 nan 0.000 0.497 55 V N 2.258 122.164 119.914 -0.013 0.000 2.733 55 V HA 0.559 4.679 4.120 -0.001 0.000 0.306 55 V C -0.790 175.266 176.094 -0.064 0.000 1.084 55 V CA -0.927 61.320 62.300 -0.089 0.000 0.905 55 V CB 1.750 33.391 31.823 -0.303 0.000 1.010 55 V HN 1.149 nan 8.190 nan 0.000 0.424 56 Q N 4.099 123.880 119.800 -0.032 0.000 2.377 56 Q HA 0.495 4.835 4.340 -0.001 0.000 0.271 56 Q C -1.291 174.771 176.000 0.104 0.000 1.077 56 Q CA -0.769 55.055 55.803 0.036 0.000 0.820 56 Q CB 2.968 31.721 28.738 0.025 0.000 1.347 56 Q HN 0.833 nan 8.270 nan 0.000 0.444 57 W N 4.152 125.421 121.300 -0.051 0.000 2.335 57 W HA 0.442 5.101 4.660 -0.002 0.000 0.307 57 W C -1.281 175.244 176.519 0.010 0.000 1.117 57 W CA -0.188 57.147 57.345 -0.017 0.000 1.228 57 W CB 1.493 30.981 29.460 0.045 0.000 1.240 57 W HN 0.996 nan 8.180 nan 0.000 0.468 58 S N 4.700 120.266 115.700 -0.224 0.000 2.998 58 S HA 0.593 5.062 4.470 -0.001 0.000 0.321 58 S C -1.030 173.405 174.600 -0.275 0.000 1.171 58 S CA -1.045 57.036 58.200 -0.197 0.000 0.882 58 S CB 1.960 65.103 63.200 -0.095 0.000 1.301 58 S HN 0.476 nan 8.310 nan 0.000 0.629 59 R N 0.843 121.223 120.500 -0.201 0.000 2.207 59 R HA 0.652 4.992 4.340 -0.001 0.000 0.334 59 R C 0.406 176.576 176.300 -0.217 0.000 1.013 59 R CA 0.249 56.195 56.100 -0.256 0.000 0.858 59 R CB 0.356 30.535 30.300 -0.203 0.000 1.094 59 R HN 0.936 nan 8.270 nan 0.000 0.457 60 G N 1.566 110.221 108.800 -0.242 0.000 2.543 60 G HA2 0.105 4.064 3.960 -0.001 0.000 0.290 60 G HA3 0.105 4.064 3.960 -0.001 0.000 0.290 60 G C 0.609 175.400 174.900 -0.181 0.000 1.310 60 G CA -0.530 44.462 45.100 -0.180 0.000 1.025 60 G HN 0.792 nan 8.290 nan 0.000 0.502 61 C N -0.961 118.240 119.300 -0.165 0.000 2.446 61 C HA 0.146 4.605 4.460 -0.001 0.000 0.277 61 C C 1.415 176.297 174.990 -0.180 0.000 1.275 61 C CA 0.294 59.210 59.018 -0.170 0.000 1.727 61 C CB -0.780 26.848 27.740 -0.186 0.000 2.010 61 C HN 0.430 nan 8.230 nan 0.000 0.486 62 R N 0.542 120.931 120.500 -0.186 0.000 2.288 62 R HA 0.478 4.817 4.340 -0.001 0.000 0.326 62 R C 0.776 177.000 176.300 -0.126 0.000 0.959 62 R CA 0.669 56.677 56.100 -0.153 0.000 0.834 62 R CB 0.896 31.096 30.300 -0.166 0.000 1.157 62 R HN 0.529 nan 8.270 nan 0.000 0.470 63 G N 2.433 111.138 108.800 -0.159 0.000 2.566 63 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.280 63 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.280 63 G C -0.701 173.971 174.900 -0.380 0.000 1.225 63 G CA -0.095 44.883 45.100 -0.204 0.000 0.966 63 G HN 0.519 nan 8.290 nan 0.000 0.560 64 Y N 2.246 122.454 120.300 -0.155 0.000 2.354 64 Y HA 0.546 5.095 4.550 -0.002 0.000 0.322 64 Y C 0.727 176.455 175.900 -0.287 0.000 1.253 64 Y CA 0.232 58.052 58.100 -0.466 0.000 1.272 64 Y CB 1.463 39.273 38.460 -1.083 0.000 1.255 64 Y HN 0.872 nan 8.280 nan 0.000 0.500 65 D N -0.102 120.149 120.400 -0.248 0.000 2.493 65 D HA 0.480 5.119 4.640 -0.001 0.000 0.239 65 D C -1.560 174.720 176.300 -0.034 0.000 1.049 65 D CA -0.674 53.324 54.000 -0.004 0.000 1.008 65 D CB 1.129 41.893 40.800 -0.059 0.000 1.398 65 D HN 0.435 nan 8.370 nan 0.000 0.513 66 L N 0.002 121.271 121.223 0.076 0.000 2.307 66 L HA 0.443 4.782 4.340 -0.001 0.000 0.284 66 L C 0.121 176.977 176.870 -0.024 0.000 1.023 66 L CA -0.822 54.018 54.840 -0.001 0.000 0.810 66 L CB 1.413 43.439 42.059 -0.056 0.000 1.231 66 L HN 0.188 nan 8.230 nan 0.000 0.423 67 K N 5.166 125.546 120.400 -0.033 0.000 2.293 67 K HA 0.587 4.906 4.320 -0.001 0.000 0.267 67 K C -0.976 175.608 176.600 -0.026 0.000 1.010 67 K CA -0.383 55.882 56.287 -0.036 0.000 0.875 67 K CB 1.981 34.457 32.500 -0.039 0.000 1.106 67 K HN 0.467 nan 8.250 nan 0.000 0.450 68 I N 2.593 123.156 120.570 -0.012 0.000 2.355 68 I HA 0.161 4.331 4.170 -0.001 0.000 0.288 68 I C -0.126 176.005 176.117 0.023 0.000 0.999 68 I CA -0.609 60.700 61.300 0.015 0.000 1.163 68 I CB 1.395 39.433 38.000 0.064 0.000 1.316 68 I HN 0.567 nan 8.210 nan 0.000 0.454 69 N N 4.579 123.291 118.700 0.021 0.000 2.455 69 N HA 0.386 5.125 4.740 -0.001 0.000 0.280 69 N C -0.459 175.070 175.510 0.032 0.000 1.055 69 N CA -0.276 52.786 53.050 0.021 0.000 0.961 69 N CB 1.097 39.593 38.487 0.015 0.000 1.121 69 N HN 0.667 nan 8.380 nan 0.000 0.476 70 T N -0.126 114.448 114.554 0.033 0.000 2.942 70 T HA 0.318 4.667 4.350 -0.001 0.000 0.289 70 T C 0.923 175.639 174.700 0.026 0.000 1.044 70 T CA -0.747 61.374 62.100 0.036 0.000 1.023 70 T CB 1.869 70.771 68.868 0.055 0.000 1.123 70 T HN 0.389 nan 8.240 nan 0.000 0.512 71 K N 0.334 120.747 120.400 0.021 0.000 2.155 71 K HA 0.050 4.369 4.320 -0.001 0.000 0.203 71 K C 1.062 177.673 176.600 0.019 0.000 1.052 71 K CA 0.957 57.254 56.287 0.017 0.000 0.948 71 K CB 0.008 32.516 32.500 0.012 0.000 0.728 71 K HN 0.515 nan 8.250 nan 0.000 0.448 72 N N -0.308 118.406 118.700 0.024 0.000 2.118 72 N HA 0.046 4.785 4.740 -0.001 0.000 0.226 72 N C 0.065 175.596 175.510 0.035 0.000 1.305 72 N CA 0.198 53.263 53.050 0.025 0.000 0.890 72 N CB 1.276 39.776 38.487 0.022 0.000 1.118 72 N HN 0.127 nan 8.380 nan 0.000 0.511 73 Q N 0.232 120.059 119.800 0.045 0.000 2.110 73 Q HA 0.333 4.672 4.340 -0.001 0.000 0.232 73 Q C 0.543 176.568 176.000 0.042 0.000 0.810 73 Q CA -0.163 55.675 55.803 0.057 0.000 1.083 73 Q CB 1.743 30.542 28.738 0.102 0.000 1.193 73 Q HN 0.283 nan 8.270 nan 0.000 0.471 74 G N 0.447 109.264 108.800 0.027 0.000 2.598 74 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.244 74 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.244 74 G C -0.493 174.415 174.900 0.013 0.000 1.302 74 G CA -0.483 44.625 45.100 0.013 0.000 0.903 74 G HN 0.125 nan 8.290 nan 0.000 0.575 75 V N 0.987 120.899 119.914 -0.004 0.000 2.407 75 V HA 0.567 4.686 4.120 -0.001 0.000 0.278 75 V C 0.840 176.917 176.094 -0.028 0.000 1.037 75 V CA -0.288 62.006 62.300 -0.010 0.000 0.900 75 V CB 1.175 32.985 31.823 -0.021 0.000 0.983 75 V HN 0.610 nan 8.190 nan 0.000 0.459 76 I N 4.412 124.970 120.570 -0.021 0.000 2.437 76 I HA 0.444 4.613 4.170 -0.001 0.000 0.298 76 I C 0.006 176.074 176.117 -0.082 0.000 0.984 76 I CA -0.327 60.934 61.300 -0.064 0.000 1.214 76 I CB 1.646 39.638 38.000 -0.014 0.000 1.365 76 I HN 0.613 nan 8.210 nan 0.000 0.469 77 Q N 6.350 126.068 119.800 -0.138 0.000 2.316 77 Q HA 0.622 4.961 4.340 -0.001 0.000 0.264 77 Q C -1.801 174.089 176.000 -0.182 0.000 0.987 77 Q CA -0.708 55.018 55.803 -0.129 0.000 0.852 77 Q CB 1.798 30.462 28.738 -0.124 0.000 1.287 77 Q HN 0.590 nan 8.270 nan 0.000 0.448 78 L N 4.344 125.491 121.223 -0.127 0.000 2.333 78 L HA 0.527 4.866 4.340 -0.001 0.000 0.280 78 L C -0.648 176.213 176.870 -0.015 0.000 1.004 78 L CA -0.639 54.109 54.840 -0.154 0.000 0.820 78 L CB 1.526 43.450 42.059 -0.226 0.000 1.247 78 L HN 0.767 nan 8.230 nan 0.000 0.416 79 D N 1.357 121.688 120.400 -0.114 0.000 2.636 79 D HA 0.628 5.268 4.640 -0.001 0.000 0.275 79 D C 0.535 176.733 176.300 -0.171 0.000 1.130 79 D CA -0.181 53.762 54.000 -0.096 0.000 1.031 79 D CB 1.904 42.666 40.800 -0.063 0.000 1.451 79 D HN 0.563 nan 8.370 nan 0.000 0.505 80 G N -1.440 107.304 108.800 -0.092 0.000 2.163 80 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.213 80 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.213 80 G C -0.305 174.544 174.900 -0.085 0.000 0.991 80 G CA -0.155 44.929 45.100 -0.027 0.000 0.653 80 G HN 0.333 nan 8.290 nan 0.000 0.518 81 F N 2.305 122.356 119.950 0.169 0.000 2.410 81 F HA 0.590 5.116 4.527 -0.002 0.000 0.334 81 F C 1.314 177.338 175.800 0.373 0.000 1.134 81 F CA 0.100 58.268 58.000 0.279 0.000 1.227 81 F CB 1.221 40.425 39.000 0.341 0.000 1.194 81 F HN 0.255 nan 8.300 nan 0.000 0.571 82 S N 0.722 116.803 115.700 0.635 0.000 2.687 82 S HA 0.229 4.698 4.470 -0.001 0.000 0.283 82 S C 0.707 175.648 174.600 0.569 0.000 1.170 82 S CA -0.793 57.736 58.200 0.549 0.000 1.008 82 S CB 1.554 64.985 63.200 0.385 0.000 1.026 82 S HN 0.774 nan 8.310 nan 0.000 0.541 83 Q N 0.066 120.107 119.800 0.402 0.000 2.181 83 Q HA -0.186 4.153 4.340 -0.001 0.000 0.205 83 Q C 0.796 176.900 176.000 0.173 0.000 0.980 83 Q CA 1.806 57.686 55.803 0.129 0.000 0.862 83 Q CB -0.293 28.512 28.738 0.111 0.000 0.905 83 Q HN 0.792 nan 8.270 nan 0.000 0.429 84 D N 0.599 121.127 120.400 0.212 0.000 2.228 84 D HA -0.160 4.479 4.640 -0.001 0.000 0.203 84 D C 1.089 177.496 176.300 0.179 0.000 0.988 84 D CA 1.055 55.160 54.000 0.176 0.000 0.864 84 D CB -0.161 40.753 40.800 0.190 0.000 0.928 84 D HN 0.300 nan 8.370 nan 0.000 0.469 85 D N -0.965 119.599 120.400 0.274 0.000 2.312 85 D HA -0.141 4.498 4.640 -0.001 0.000 0.211 85 D C 1.734 177.985 176.300 -0.082 0.000 0.964 85 D CA 0.259 54.428 54.000 0.281 0.000 0.877 85 D CB -0.225 40.883 40.800 0.513 0.000 0.924 85 D HN 0.354 nan 8.370 nan 0.000 0.515 86 Y N 1.911 121.906 120.300 -0.508 0.000 2.145 86 Y HA -0.183 4.366 4.550 -0.001 0.000 0.286 86 Y C 1.940 177.535 175.900 -0.509 0.000 1.145 86 Y CA 1.541 59.020 58.100 -1.035 0.000 1.148 86 Y CB -0.362 37.282 38.460 -1.359 0.000 0.981 86 Y HN -0.104 nan 8.280 nan 0.000 0.507 87 N N 0.183 118.661 118.700 -0.371 0.000 2.104 87 N HA -0.207 4.533 4.740 -0.001 0.000 0.190 87 N C 1.838 177.177 175.510 -0.285 0.000 1.024 87 N CA 1.525 54.372 53.050 -0.338 0.000 0.853 87 N CB -0.302 38.127 38.487 -0.095 0.000 1.008 87 N HN 0.379 nan 8.380 nan 0.000 0.424 88 L N 1.642 122.783 121.223 -0.137 0.000 2.017 88 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 88 L C 2.148 179.015 176.870 -0.005 0.000 1.073 88 L CA 1.207 56.038 54.840 -0.015 0.000 0.745 88 L CB -0.469 41.672 42.059 0.136 0.000 0.894 88 L HN 0.138 nan 8.230 nan 0.000 0.432 89 I N -0.546 119.987 120.570 -0.062 0.000 2.163 89 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 89 I C 2.580 178.668 176.117 -0.048 0.000 1.085 89 I CA 1.646 62.943 61.300 -0.004 0.000 1.347 89 I CB -0.489 37.359 38.000 -0.254 0.000 1.044 89 I HN 0.331 nan 8.210 nan 0.000 0.408 90 K N 1.086 121.217 120.400 -0.449 0.000 2.032 90 K HA -0.278 4.041 4.320 -0.001 0.000 0.209 90 K C 2.086 178.633 176.600 -0.088 0.000 1.048 90 K CA 2.006 58.063 56.287 -0.383 0.000 0.927 90 K CB -0.231 31.827 32.500 -0.737 0.000 0.712 90 K HN 0.201 nan 8.250 nan 0.000 0.441 91 N N 1.461 120.100 118.700 -0.102 0.000 2.084 91 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 91 N C 1.147 176.671 175.510 0.023 0.000 1.030 91 N CA 2.045 55.084 53.050 -0.018 0.000 0.849 91 N CB -0.482 37.976 38.487 -0.048 0.000 1.012 91 N HN 0.198 nan 8.380 nan 0.000 0.423 92 D N -0.684 119.721 120.400 0.009 0.000 2.104 92 D HA -0.087 4.552 4.640 -0.001 0.000 0.194 92 D C 1.722 177.927 176.300 -0.157 0.000 0.994 92 D CA 1.056 55.005 54.000 -0.086 0.000 0.830 92 D CB -0.389 40.374 40.800 -0.062 0.000 0.959 92 D HN 0.300 nan 8.370 nan 0.000 0.452 93 F N -0.416 119.523 119.950 -0.018 0.000 2.171 93 F HA -0.119 4.407 4.527 -0.001 0.000 0.300 93 F C 2.350 178.185 175.800 0.059 0.000 1.090 93 F CA 1.119 59.184 58.000 0.107 0.000 1.293 93 F CB -0.256 38.873 39.000 0.215 0.000 1.013 93 F HN 0.095 nan 8.300 nan 0.000 0.486 94 H N 0.101 119.246 119.070 0.125 0.000 2.293 94 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 94 H C 2.415 177.722 175.328 -0.035 0.000 1.082 94 H CA 2.107 58.184 56.048 0.048 0.000 1.308 94 H CB -0.067 29.703 29.762 0.014 0.000 1.375 94 H HN -0.036 nan 8.280 nan 0.000 0.495 95 R N 0.361 120.755 120.500 -0.177 0.000 2.073 95 R HA 0.050 4.389 4.340 -0.001 0.000 0.229 95 R C 2.392 178.488 176.300 -0.341 0.000 1.120 95 R CA 1.532 57.474 56.100 -0.265 0.000 0.967 95 R CB -0.050 30.161 30.300 -0.148 0.000 0.862 95 R HN 0.332 nan 8.270 nan 0.000 0.436 96 R N -1.464 118.727 120.500 -0.514 0.000 2.119 96 R HA 0.037 4.376 4.340 -0.001 0.000 0.222 96 R C 0.788 176.686 176.300 -0.671 0.000 1.088 96 R CA 1.175 56.805 56.100 -0.783 0.000 0.984 96 R CB 0.100 29.568 30.300 -1.387 0.000 0.884 96 R HN 0.244 nan 8.270 nan 0.000 0.447 97 F N -0.998 118.893 119.950 -0.098 0.000 2.798 97 F HA 0.264 4.790 4.527 -0.002 0.000 0.328 97 F C 0.250 176.037 175.800 -0.022 0.000 1.098 97 F CA -1.229 56.744 58.000 -0.045 0.000 1.172 97 F CB -0.265 38.735 39.000 -0.000 0.000 1.072 97 F HN -0.115 nan 8.300 nan 0.000 0.555 98 N N 1.814 120.527 118.700 0.022 0.000 2.716 98 N HA -0.242 4.497 4.740 -0.001 0.000 0.250 98 N C -0.736 174.868 175.510 0.156 0.000 1.033 98 N CA 0.376 53.423 53.050 -0.005 0.000 0.727 98 N CB -1.216 37.262 38.487 -0.015 0.000 0.950 98 N HN 0.384 nan 8.380 nan 0.000 0.541 99 I N 0.622 121.353 120.570 0.269 0.000 2.354 99 I HA 0.148 4.317 4.170 -0.001 0.000 0.292 99 I C 0.677 176.962 176.117 0.280 0.000 0.989 99 I CA -0.668 60.809 61.300 0.295 0.000 1.188 99 I CB 1.603 39.856 38.000 0.422 0.000 1.342 99 I HN 0.179 nan 8.210 nan 0.000 0.457 100 Q N 6.210 126.126 119.800 0.192 0.000 2.314 100 Q HA 0.322 4.662 4.340 -0.001 0.000 0.257 100 Q C -1.137 174.910 176.000 0.078 0.000 0.975 100 Q CA -0.599 55.286 55.803 0.137 0.000 0.933 100 Q CB 1.272 30.072 28.738 0.103 0.000 1.195 100 Q HN 0.501 nan 8.270 nan 0.000 0.426 101 V N 5.021 124.957 119.914 0.036 0.000 2.521 101 V HA 0.008 4.127 4.120 -0.001 0.000 0.286 101 V C 0.079 176.213 176.094 0.067 0.000 1.034 101 V CA 0.154 62.443 62.300 -0.018 0.000 1.045 101 V CB 0.784 32.542 31.823 -0.109 0.000 0.974 101 V HN 0.829 nan 8.190 nan 0.000 0.480 102 E N 4.053 124.289 120.200 0.061 0.000 2.289 102 E HA 0.239 4.588 4.350 -0.001 0.000 0.278 102 E C -0.452 176.212 176.600 0.107 0.000 1.032 102 E CA -0.288 56.153 56.400 0.068 0.000 0.854 102 E CB 0.833 30.558 29.700 0.042 0.000 1.046 102 E HN 0.622 nan 8.360 nan 0.000 0.409 103 Q N 2.835 122.676 119.800 0.069 0.000 2.406 103 Q HA 0.227 4.566 4.340 -0.001 0.000 0.242 103 Q C -0.078 175.920 176.000 -0.004 0.000 1.036 103 Q CA 0.104 55.932 55.803 0.042 0.000 0.904 103 Q CB 0.766 29.453 28.738 -0.085 0.000 1.244 103 Q HN 0.256 nan 8.270 nan 0.000 0.478 104 R N 2.135 122.652 120.500 0.028 0.000 2.688 104 R HA 0.024 4.363 4.340 -0.001 0.000 0.396 104 R C 0.327 176.591 176.300 -0.060 0.000 1.081 104 R CA 0.010 56.085 56.100 -0.042 0.000 1.093 104 R CB 0.650 30.940 30.300 -0.017 0.000 1.338 104 R HN 0.559 nan 8.270 nan 0.000 0.613 105 E N 0.866 121.027 120.200 -0.066 0.000 2.476 105 E HA -0.020 4.329 4.350 -0.001 0.000 0.199 105 E C -0.246 176.391 176.600 0.063 0.000 1.021 105 E CA 0.424 56.821 56.400 -0.005 0.000 0.907 105 E CB 0.177 29.929 29.700 0.087 0.000 0.974 105 E HN 0.545 nan 8.360 nan 0.000 0.489 106 H N -2.457 116.638 119.070 0.043 0.000 3.008 106 H HA 0.420 4.975 4.556 -0.001 0.000 0.354 106 H C 0.389 175.718 175.328 0.002 0.000 1.252 106 H CA -0.276 55.783 56.048 0.019 0.000 1.117 106 H CB 0.914 30.702 29.762 0.043 0.000 1.857 106 H HN -0.141 nan 8.280 nan 0.000 0.547 107 S N 0.423 116.227 115.700 0.173 0.000 2.561 107 S HA 0.001 4.470 4.470 -0.001 0.000 0.225 107 S C 0.941 175.592 174.600 0.084 0.000 0.977 107 S CA 0.518 58.755 58.200 0.061 0.000 0.926 107 S CB -0.383 62.815 63.200 -0.004 0.000 0.769 107 S HN 0.587 nan 8.310 nan 0.000 0.533 108 L N 0.322 121.755 121.223 0.350 0.000 2.592 108 L HA 0.264 4.603 4.340 -0.001 0.000 0.227 108 L C 0.849 177.911 176.870 0.320 0.000 1.127 108 L CA -0.335 54.674 54.840 0.281 0.000 0.884 108 L CB -0.237 41.987 42.059 0.275 0.000 1.065 108 L HN 0.080 nan 8.230 nan 0.000 0.457 109 R N 1.345 121.882 120.500 0.060 0.000 2.538 109 R HA 0.113 4.452 4.340 -0.001 0.000 0.282 109 R C 1.191 177.533 176.300 0.069 0.000 1.009 109 R CA 0.965 57.034 56.100 -0.053 0.000 1.063 109 R CB -0.017 30.128 30.300 -0.258 0.000 0.945 109 R HN 0.391 nan 8.270 nan 0.000 0.414 110 G N 2.166 111.030 108.800 0.106 0.000 2.199 110 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.254 110 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.254 110 G C 0.194 175.217 174.900 0.205 0.000 0.982 110 G CA 0.231 45.400 45.100 0.115 0.000 0.632 110 G HN 0.637 nan 8.290 nan 0.000 0.529 111 W N 0.000 121.317 121.300 0.028 0.000 2.388 111 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 111 W CA 0.000 57.362 57.345 0.028 0.000 1.226 111 W CB 0.000 29.485 29.460 0.042 0.000 1.126 111 W HN 0.000 nan 8.180 nan 0.000 0.535