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 1nch_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXDWVIPPI NLPENSXGPF PQELVRIRSG RDXXLSLRYS VTGPGADQPP DATA SEQUENCE TGIFIINPIS GQLSVTKPLD RELIARFHLR AHAVDINGNQ VENPIDIVIN DATA SEQUENCE VI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -2 G C 0.000 175.062 174.900 0.271 0.000 0.946 -2 G CA 0.000 45.375 45.100 0.458 0.000 0.502 2 W N 1.930 123.229 121.300 -0.003 0.000 2.216 2 W HA 0.333 4.994 4.660 0.001 0.000 0.326 2 W C 0.902 177.418 176.519 -0.005 0.000 1.319 2 W CA -0.627 56.716 57.345 -0.003 0.000 1.213 2 W CB 0.856 30.314 29.460 -0.004 0.000 1.171 2 W HN -0.226 nan 8.180 nan 0.000 0.557 3 V N 5.711 125.776 119.914 0.251 0.000 2.481 3 V HA 0.457 4.577 4.120 0.001 0.000 0.286 3 V C -0.045 176.126 176.094 0.128 0.000 1.042 3 V CA -1.034 61.352 62.300 0.142 0.000 0.928 3 V CB 0.634 32.511 31.823 0.090 0.000 0.986 3 V HN 0.433 nan 8.190 nan 0.000 0.462 4 I N 6.823 127.441 120.570 0.080 0.000 2.496 4 I HA 0.292 4.462 4.170 0.001 0.000 0.285 4 I C -1.816 174.324 176.117 0.037 0.000 1.080 4 I CA -1.355 59.973 61.300 0.046 0.000 1.404 4 I CB 1.002 39.014 38.000 0.020 0.000 1.403 4 I HN 0.560 nan 8.210 nan 0.000 0.539 5 P HA 0.175 nan 4.420 nan 0.000 0.269 5 P C -2.400 174.910 177.300 0.016 0.000 1.209 5 P CA -0.727 62.387 63.100 0.022 0.000 0.776 5 P CB -0.123 31.584 31.700 0.012 0.000 0.876 6 P HA 0.120 nan 4.420 nan 0.000 0.269 6 P C -0.545 176.764 177.300 0.015 0.000 1.215 6 P CA 0.359 63.471 63.100 0.020 0.000 0.780 6 P CB 0.334 32.049 31.700 0.025 0.000 0.898 7 I N 2.601 123.178 120.570 0.013 0.000 2.336 7 I HA 0.260 4.430 4.170 0.001 0.000 0.292 7 I C 0.110 176.253 176.117 0.043 0.000 0.991 7 I CA -0.573 60.738 61.300 0.018 0.000 1.227 7 I CB 0.950 38.950 38.000 -0.000 0.000 1.366 7 I HN 0.204 nan 8.210 nan 0.000 0.466 8 N N 7.637 126.365 118.700 0.047 0.000 2.408 8 N HA 0.436 5.176 4.740 0.001 0.000 0.280 8 N C -1.236 174.318 175.510 0.073 0.000 1.002 8 N CA -0.486 52.601 53.050 0.061 0.000 0.907 8 N CB 2.791 41.305 38.487 0.045 0.000 1.161 8 N HN 0.397 nan 8.380 nan 0.000 0.488 9 L N 3.593 124.875 121.223 0.099 0.000 2.381 9 L HA 0.642 4.983 4.340 0.001 0.000 0.274 9 L C -2.792 174.140 176.870 0.104 0.000 0.988 9 L CA -1.924 52.983 54.840 0.111 0.000 0.824 9 L CB 2.306 44.463 42.059 0.163 0.000 1.263 9 L HN 0.280 nan 8.230 nan 0.000 0.410 10 P HA 0.160 nan 4.420 nan 0.000 0.271 10 P C -0.480 176.871 177.300 0.085 0.000 1.216 10 P CA -0.024 63.119 63.100 0.072 0.000 0.776 10 P CB 0.975 32.708 31.700 0.054 0.000 0.881 11 E N 2.506 122.752 120.200 0.077 0.000 2.605 11 E HA 0.016 4.366 4.350 0.001 0.000 0.255 11 E C -0.069 176.575 176.600 0.074 0.000 1.369 11 E CA -0.596 55.851 56.400 0.079 0.000 1.017 11 E CB -0.297 29.442 29.700 0.065 0.000 1.086 11 E HN 0.235 nan 8.360 nan 0.000 0.605 12 N N -0.614 118.130 118.700 0.073 0.000 2.708 12 N HA -0.181 4.560 4.740 0.001 0.000 0.249 12 N C -0.852 174.713 175.510 0.093 0.000 1.097 12 N CA 1.078 54.172 53.050 0.073 0.000 0.710 12 N CB -1.952 36.566 38.487 0.051 0.000 1.032 12 N HN 0.414 nan 8.380 nan 0.000 0.551 16 P HA 0.658 nan 4.420 nan 0.000 0.274 16 P C -1.411 175.626 177.300 -0.438 0.000 1.237 16 P CA -0.152 62.734 63.100 -0.356 0.000 0.793 16 P CB 0.817 32.434 31.700 -0.138 0.000 0.977 17 F N 0.367 120.304 119.950 -0.022 0.000 2.483 17 F HA 0.393 4.921 4.527 0.002 0.000 0.329 17 F C -1.318 174.466 175.800 -0.026 0.000 1.064 17 F CA -2.051 55.931 58.000 -0.030 0.000 0.986 17 F CB -0.171 38.803 39.000 -0.043 0.000 1.218 17 F HN 0.241 nan 8.300 nan 0.000 0.484 18 P HA 0.034 nan 4.420 nan 0.000 0.271 18 P C -1.337 176.057 177.300 0.157 0.000 1.220 18 P CA -0.417 62.804 63.100 0.201 0.000 0.768 18 P CB 0.973 32.727 31.700 0.088 0.000 0.848 19 Q N 2.268 122.209 119.800 0.236 0.000 2.349 19 Q HA 0.124 4.465 4.340 0.001 0.000 0.254 19 Q C -0.371 175.680 176.000 0.085 0.000 0.980 19 Q CA -0.355 55.503 55.803 0.092 0.000 0.924 19 Q CB 0.515 29.305 28.738 0.087 0.000 1.209 19 Q HN 0.390 nan 8.270 nan 0.000 0.445 20 E N 4.247 124.474 120.200 0.044 0.000 2.366 20 E HA -0.032 4.318 4.350 0.001 0.000 0.266 20 E C 0.223 176.851 176.600 0.047 0.000 1.015 20 E CA 0.081 56.507 56.400 0.043 0.000 0.906 20 E CB 0.962 30.674 29.700 0.020 0.000 0.979 20 E HN 0.667 nan 8.360 nan 0.000 0.443 21 L N 2.319 123.579 121.223 0.062 0.000 2.327 21 L HA 0.292 4.633 4.340 0.001 0.000 0.192 21 L C 0.463 177.349 176.870 0.027 0.000 1.158 21 L CA 0.249 55.125 54.840 0.060 0.000 0.813 21 L CB 0.278 42.397 42.059 0.100 0.000 1.021 21 L HN 0.288 nan 8.230 nan 0.000 0.481 22 V N -0.201 119.720 119.914 0.012 0.000 3.012 22 V HA 0.346 4.466 4.120 0.001 0.000 0.307 22 V C -0.828 175.245 176.094 -0.035 0.000 1.166 22 V CA -0.668 61.624 62.300 -0.013 0.000 0.974 22 V CB 2.759 34.572 31.823 -0.017 0.000 1.040 22 V HN 0.217 nan 8.190 nan 0.000 0.428 23 R N 4.919 125.389 120.500 -0.050 0.000 2.210 23 R HA 0.469 4.809 4.340 0.001 0.000 0.338 23 R C -0.862 175.368 176.300 -0.117 0.000 1.062 23 R CA -0.338 55.712 56.100 -0.084 0.000 0.902 23 R CB 0.519 30.773 30.300 -0.078 0.000 1.050 23 R HN 0.432 nan 8.270 nan 0.000 0.461 24 I N 6.193 126.664 120.570 -0.164 0.000 2.330 24 I HA 0.279 4.449 4.170 0.001 0.000 0.286 24 I C 0.473 176.371 176.117 -0.365 0.000 1.025 24 I CA -0.232 60.956 61.300 -0.187 0.000 1.197 24 I CB 0.618 38.535 38.000 -0.139 0.000 1.358 24 I HN 0.613 nan 8.210 nan 0.000 0.467 25 R N 3.496 123.819 120.500 -0.295 0.000 2.817 25 R HA 0.623 4.964 4.340 0.001 0.000 0.268 25 R C -1.293 174.966 176.300 -0.068 0.000 1.027 25 R CA -0.696 55.168 56.100 -0.393 0.000 0.928 25 R CB 1.930 32.036 30.300 -0.323 0.000 1.228 25 R HN 0.380 nan 8.270 nan 0.000 0.469 26 S N -0.698 115.077 115.700 0.126 0.000 2.449 26 S HA 0.363 4.834 4.470 0.001 0.000 0.310 26 S C 1.067 175.737 174.600 0.117 0.000 1.096 26 S CA -0.061 58.229 58.200 0.151 0.000 1.095 26 S CB 1.169 64.502 63.200 0.221 0.000 1.007 26 S HN 0.746 nan 8.310 nan 0.000 0.474 27 G N 4.014 112.855 108.800 0.067 0.000 2.485 27 G HA2 -0.200 3.761 3.960 0.001 0.000 0.221 27 G HA3 -0.200 3.761 3.960 0.001 0.000 0.221 27 G C 1.287 176.221 174.900 0.057 0.000 1.115 27 G CA 0.430 45.560 45.100 0.050 0.000 0.751 27 G HN 0.821 nan 8.290 nan 0.000 0.567 28 R N 0.893 121.432 120.500 0.065 0.000 2.357 28 R HA 0.030 4.370 4.340 0.001 0.000 0.202 28 R C 0.651 176.984 176.300 0.055 0.000 1.047 28 R CA 0.653 56.784 56.100 0.052 0.000 1.034 28 R CB -0.195 30.132 30.300 0.045 0.000 0.875 28 R HN 0.597 nan 8.270 nan 0.000 0.473 33 S N 5.144 120.836 115.700 -0.013 0.000 2.422 33 S HA 0.665 5.135 4.470 0.001 0.000 0.283 33 S C -0.217 174.345 174.600 -0.064 0.000 1.163 33 S CA -0.352 57.834 58.200 -0.023 0.000 1.054 33 S CB -0.048 63.142 63.200 -0.018 0.000 0.967 33 S HN 0.434 nan 8.310 nan 0.000 0.499 34 L N 2.968 124.125 121.223 -0.109 0.000 2.332 34 L HA 0.680 5.021 4.340 0.001 0.000 0.269 34 L C 0.384 177.033 176.870 -0.368 0.000 1.016 34 L CA -1.021 53.670 54.840 -0.249 0.000 0.809 34 L CB 1.130 42.985 42.059 -0.340 0.000 1.280 34 L HN 0.400 nan 8.230 nan 0.000 0.447 35 R N 1.023 121.259 120.500 -0.440 0.000 2.621 35 R HA 0.424 4.765 4.340 0.001 0.000 0.292 35 R C -1.876 174.123 176.300 -0.501 0.000 0.969 35 R CA -0.533 55.352 56.100 -0.357 0.000 0.887 35 R CB 1.654 31.864 30.300 -0.149 0.000 1.180 35 R HN 0.380 nan 8.270 nan 0.000 0.450 36 Y N 0.771 121.087 120.300 0.028 0.000 2.420 36 Y HA 0.458 5.009 4.550 0.002 0.000 0.334 36 Y C 0.450 176.375 175.900 0.041 0.000 1.094 36 Y CA -0.262 57.863 58.100 0.042 0.000 1.126 36 Y CB 2.176 40.658 38.460 0.037 0.000 1.217 36 Y HN 0.671 nan 8.280 nan 0.000 0.462 37 S N 0.815 116.643 115.700 0.214 0.000 2.541 37 S HA 0.824 5.295 4.470 0.001 0.000 0.271 37 S C -1.276 173.451 174.600 0.211 0.000 1.133 37 S CA -0.904 57.374 58.200 0.130 0.000 0.876 37 S CB 1.032 64.233 63.200 0.001 0.000 1.105 37 S HN 0.776 nan 8.310 nan 0.000 0.470 38 V N -0.165 119.833 119.914 0.139 0.000 2.769 38 V HA 0.992 5.112 4.120 0.001 0.000 0.312 38 V C -0.032 176.129 176.094 0.113 0.000 1.058 38 V CA -0.276 62.124 62.300 0.167 0.000 0.952 38 V CB 1.001 32.879 31.823 0.092 0.000 1.019 38 V HN 1.317 nan 8.190 nan 0.000 0.445 39 T N -0.770 113.890 114.554 0.176 0.000 2.901 39 T HA 0.965 5.315 4.350 0.001 0.000 0.293 39 T C 0.179 174.925 174.700 0.077 0.000 1.084 39 T CA -0.187 61.977 62.100 0.108 0.000 1.008 39 T CB 1.287 70.232 68.868 0.128 0.000 1.170 39 T HN 2.675 nan 8.240 nan 0.000 0.509 40 G N 0.974 109.813 108.800 0.065 0.000 2.525 40 G HA2 0.146 4.107 3.960 0.001 0.000 0.685 40 G HA3 0.146 4.107 3.960 0.001 0.000 0.685 40 G C -3.352 171.619 174.900 0.119 0.000 1.290 40 G CA -1.083 44.060 45.100 0.072 0.000 0.915 40 G HN 0.796 nan 8.290 nan 0.000 0.548 41 P HA 0.371 nan 4.420 nan 0.000 0.261 41 P C 1.043 178.580 177.300 0.394 0.000 1.203 41 P CA 2.237 65.473 63.100 0.226 0.000 0.767 41 P CB 0.598 32.415 31.700 0.195 0.000 0.785 42 G N 2.410 111.414 108.800 0.340 0.000 2.278 42 G HA2 -0.136 3.825 3.960 0.001 0.000 0.210 42 G HA3 -0.136 3.825 3.960 0.001 0.000 0.210 42 G C 0.579 175.573 174.900 0.158 0.000 1.000 42 G CA 0.353 45.620 45.100 0.279 0.000 0.635 42 G HN 0.686 nan 8.290 nan 0.000 0.495 43 A N 0.750 123.655 122.820 0.142 0.000 2.195 43 A HA 0.580 4.900 4.320 0.001 0.000 0.212 43 A C 1.429 179.052 177.584 0.063 0.000 2.368 43 A CA 1.431 53.527 52.037 0.098 0.000 1.424 43 A CB -0.281 18.774 19.000 0.092 0.000 1.095 43 A HN 0.638 nan 8.150 nan 0.000 0.516 44 D N 0.168 120.601 120.400 0.055 0.000 2.342 44 D HA 0.165 4.806 4.640 0.001 0.000 0.221 44 D C 0.090 176.414 176.300 0.041 0.000 1.101 44 D CA 0.187 54.207 54.000 0.034 0.000 0.837 44 D CB 0.042 40.850 40.800 0.013 0.000 0.938 44 D HN 0.440 nan 8.370 nan 0.000 0.508 45 Q N 0.781 120.618 119.800 0.063 0.000 2.359 45 Q HA 0.373 4.713 4.340 0.001 0.000 0.274 45 Q C -2.703 173.349 176.000 0.087 0.000 1.074 45 Q CA -2.343 53.500 55.803 0.066 0.000 0.810 45 Q CB 3.142 31.922 28.738 0.070 0.000 1.342 45 Q HN -0.014 nan 8.270 nan 0.000 0.427 46 P HA -0.023 nan 4.420 nan 0.000 0.264 46 P C -2.456 174.914 177.300 0.117 0.000 1.183 46 P CA -0.713 62.434 63.100 0.078 0.000 0.763 46 P CB -0.159 31.572 31.700 0.052 0.000 0.807 47 P HA 0.043 nan 4.420 nan 0.000 0.271 47 P C 0.120 177.482 177.300 0.102 0.000 1.233 47 P CA 0.306 63.478 63.100 0.121 0.000 0.764 47 P CB 0.291 32.086 31.700 0.158 0.000 0.825 48 T N 1.829 116.415 114.554 0.052 0.000 2.904 48 T HA 0.437 4.788 4.350 0.001 0.000 0.290 48 T C 1.320 176.017 174.700 -0.006 0.000 1.018 48 T CA 1.030 63.150 62.100 0.033 0.000 1.075 48 T CB -0.334 68.548 68.868 0.025 0.000 0.986 48 T HN 0.732 nan 8.240 nan 0.000 0.523 49 G N 3.822 112.615 108.800 -0.013 0.000 2.153 49 G HA2 -0.216 3.744 3.960 0.001 0.000 0.252 49 G HA3 -0.216 3.744 3.960 0.001 0.000 0.252 49 G C 0.897 175.719 174.900 -0.131 0.000 0.994 49 G CA 0.356 45.426 45.100 -0.050 0.000 0.698 49 G HN 0.658 nan 8.290 nan 0.000 0.521 50 I N -1.118 119.337 120.570 -0.191 0.000 2.286 50 I HA 0.196 4.366 4.170 0.001 0.000 0.245 50 I C 1.187 176.897 176.117 -0.678 0.000 1.104 50 I CA 1.025 62.047 61.300 -0.463 0.000 1.397 50 I CB -0.814 36.822 38.000 -0.606 0.000 1.072 50 I HN 0.156 nan 8.210 nan 0.000 0.417 51 F N 1.123 120.958 119.950 -0.192 0.000 2.522 51 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 51 F C 0.190 175.943 175.800 -0.079 0.000 1.077 51 F CA -1.123 56.790 58.000 -0.145 0.000 0.944 51 F CB 1.620 40.511 39.000 -0.181 0.000 1.175 51 F HN -0.169 nan 8.300 nan 0.000 0.468 52 I N 0.663 121.317 120.570 0.141 0.000 2.913 52 I HA 0.664 4.835 4.170 0.001 0.000 0.302 52 I C -1.773 174.396 176.117 0.087 0.000 1.246 52 I CA -0.856 60.494 61.300 0.084 0.000 1.010 52 I CB 2.582 40.606 38.000 0.039 0.000 1.259 52 I HN 0.593 nan 8.210 nan 0.000 0.434 53 I N 3.137 123.752 120.570 0.074 0.000 2.569 53 I HA 0.382 4.553 4.170 0.001 0.000 0.296 53 I C -0.561 175.599 176.117 0.072 0.000 1.028 53 I CA -0.641 60.699 61.300 0.067 0.000 1.082 53 I CB 1.762 39.807 38.000 0.075 0.000 1.264 53 I HN 0.778 nan 8.210 nan 0.000 0.429 54 N N 7.744 126.481 118.700 0.062 0.000 2.475 54 N HA 0.139 4.879 4.740 0.001 0.000 0.267 54 N C -2.054 173.533 175.510 0.129 0.000 1.169 54 N CA -1.196 51.897 53.050 0.073 0.000 0.947 54 N CB 1.744 40.264 38.487 0.054 0.000 1.061 54 N HN 0.345 nan 8.380 nan 0.000 0.466 55 P HA -0.162 nan 4.420 nan 0.000 0.216 55 P C 1.363 178.769 177.300 0.176 0.000 1.153 55 P CA 1.529 64.704 63.100 0.126 0.000 0.858 55 P CB 0.149 31.886 31.700 0.061 0.000 0.789 56 I N -3.776 116.884 120.570 0.151 0.000 2.628 56 I HA 0.004 4.175 4.170 0.001 0.000 0.255 56 I C 2.040 178.293 176.117 0.226 0.000 1.119 56 I CA 1.419 62.814 61.300 0.159 0.000 1.448 56 I CB -1.058 36.992 38.000 0.082 0.000 1.133 56 I HN -0.067 nan 8.210 nan 0.000 0.438 57 S N 1.038 116.823 115.700 0.142 0.000 2.425 57 S HA 0.239 4.709 4.470 0.001 0.000 0.225 57 S C 1.864 176.431 174.600 -0.056 0.000 1.024 57 S CA 0.694 58.932 58.200 0.064 0.000 0.951 57 S CB -0.147 63.069 63.200 0.027 0.000 0.796 57 S HN 0.854 nan 8.310 nan 0.000 0.498 58 G N 0.544 109.297 108.800 -0.079 0.000 2.141 58 G HA2 -0.268 3.693 3.960 0.001 0.000 0.242 58 G HA3 -0.268 3.693 3.960 0.001 0.000 0.242 58 G C -0.119 174.677 174.900 -0.173 0.000 0.982 58 G CA 0.203 45.099 45.100 -0.339 0.000 0.662 58 G HN 0.759 nan 8.290 nan 0.000 0.527 59 Q N 0.047 119.805 119.800 -0.069 0.000 2.281 59 Q HA 0.593 4.933 4.340 0.001 0.000 0.267 59 Q C 0.165 176.164 176.000 -0.003 0.000 1.053 59 Q CA -0.421 55.362 55.803 -0.033 0.000 0.905 59 Q CB 0.687 29.421 28.738 -0.007 0.000 1.195 59 Q HN 0.508 nan 8.270 nan 0.000 0.398 60 L N 3.724 124.948 121.223 0.001 0.000 2.265 60 L HA 0.485 4.826 4.340 0.001 0.000 0.288 60 L C -0.897 176.026 176.870 0.090 0.000 1.058 60 L CA 0.596 55.462 54.840 0.043 0.000 0.809 60 L CB 1.208 43.275 42.059 0.014 0.000 1.179 60 L HN 0.645 nan 8.230 nan 0.000 0.429 61 S N 3.074 118.846 115.700 0.120 0.000 2.600 61 S HA 0.675 5.146 4.470 0.001 0.000 0.300 61 S C -1.024 173.650 174.600 0.123 0.000 1.087 61 S CA -0.592 57.678 58.200 0.116 0.000 0.965 61 S CB 2.184 65.427 63.200 0.073 0.000 1.089 61 S HN 0.491 nan 8.310 nan 0.000 0.496 62 V N 2.036 121.988 119.914 0.064 0.000 2.630 62 V HA 0.515 4.636 4.120 0.001 0.000 0.305 62 V C 1.075 177.098 176.094 -0.119 0.000 1.046 62 V CA -0.126 62.068 62.300 -0.177 0.000 0.934 62 V CB 1.799 33.535 31.823 -0.145 0.000 1.003 62 V HN 1.159 nan 8.190 nan 0.000 0.451 63 T N 1.950 116.310 114.554 -0.324 0.000 3.014 63 T HA 0.311 4.661 4.350 0.001 0.000 0.250 63 T C 0.301 174.601 174.700 -0.667 0.000 1.060 63 T CA 0.262 62.181 62.100 -0.302 0.000 1.040 63 T CB -0.028 68.702 68.868 -0.230 0.000 0.971 63 T HN 0.736 nan 8.240 nan 0.000 0.497 64 K N 0.084 119.951 120.400 -0.888 0.000 2.533 64 K HA 0.677 4.998 4.320 0.001 0.000 0.284 64 K C -3.536 172.529 176.600 -0.893 0.000 1.025 64 K CA -2.332 53.263 56.287 -1.154 0.000 0.900 64 K CB 0.432 32.601 32.500 -0.551 0.000 1.519 64 K HN -0.254 nan 8.250 nan 0.000 0.432 65 P HA 0.126 nan 4.420 nan 0.000 0.270 65 P C -0.917 176.335 177.300 -0.080 0.000 1.223 65 P CA -0.281 62.762 63.100 -0.095 0.000 0.785 65 P CB 0.448 32.155 31.700 0.012 0.000 0.923 66 L N 1.155 122.388 121.223 0.017 0.000 2.279 66 L HA 0.599 4.940 4.340 0.001 0.000 0.262 66 L C -0.618 176.291 176.870 0.065 0.000 1.019 66 L CA -0.505 54.365 54.840 0.049 0.000 0.823 66 L CB 2.258 44.378 42.059 0.102 0.000 1.358 66 L HN 0.352 nan 8.230 nan 0.000 0.432 67 D N -0.526 119.919 120.400 0.074 0.000 2.764 67 D HA 0.225 4.865 4.640 0.001 0.000 0.227 67 D C 0.404 176.739 176.300 0.058 0.000 1.347 67 D CA -0.523 53.511 54.000 0.057 0.000 0.953 67 D CB 1.577 42.400 40.800 0.038 0.000 1.476 67 D HN 0.377 nan 8.370 nan 0.000 0.585 68 R N 2.160 122.692 120.500 0.053 0.000 2.091 68 R HA -0.180 4.160 4.340 0.001 0.000 0.238 68 R C 0.945 177.258 176.300 0.020 0.000 1.136 68 R CA 1.855 57.980 56.100 0.042 0.000 0.959 68 R CB 0.176 30.498 30.300 0.038 0.000 0.856 68 R HN 0.469 nan 8.270 nan 0.000 0.437 69 E N 0.112 120.323 120.200 0.018 0.000 2.204 69 E HA -0.149 4.202 4.350 0.001 0.000 0.195 69 E C 1.701 178.303 176.600 0.002 0.000 0.990 69 E CA 1.102 57.507 56.400 0.009 0.000 0.821 69 E CB 0.023 29.730 29.700 0.010 0.000 0.750 69 E HN 0.396 nan 8.360 nan 0.000 0.477 70 L N -0.563 120.664 121.223 0.007 0.000 2.121 70 L HA 0.206 4.547 4.340 0.001 0.000 0.200 70 L C 0.690 177.547 176.870 -0.023 0.000 1.077 70 L CA 0.513 55.353 54.840 -0.000 0.000 0.766 70 L CB 0.176 42.243 42.059 0.013 0.000 0.931 70 L HN 0.007 nan 8.230 nan 0.000 0.452 71 I N -0.722 119.833 120.570 -0.026 0.000 2.478 71 I HA 0.251 4.422 4.170 0.001 0.000 0.287 71 I C 0.505 176.573 176.117 -0.083 0.000 1.042 71 I CA -0.307 60.926 61.300 -0.113 0.000 1.067 71 I CB 2.059 39.924 38.000 -0.225 0.000 1.233 71 I HN -0.043 nan 8.210 nan 0.000 0.431 72 A N 6.323 129.085 122.820 -0.096 0.000 2.030 72 A HA 0.198 4.518 4.320 0.001 0.000 0.215 72 A C 0.806 178.372 177.584 -0.030 0.000 1.164 72 A CA 0.751 52.766 52.037 -0.037 0.000 0.697 72 A CB 0.192 19.174 19.000 -0.029 0.000 0.827 72 A HN 0.808 nan 8.150 nan 0.000 0.457 73 R N -2.677 117.743 120.500 -0.133 0.000 2.629 73 R HA 0.611 4.951 4.340 0.001 0.000 0.266 73 R C -1.892 174.281 176.300 -0.212 0.000 1.051 73 R CA -0.673 55.387 56.100 -0.067 0.000 0.895 73 R CB 0.465 30.769 30.300 0.006 0.000 1.246 73 R HN -0.030 nan 8.270 nan 0.000 0.459 74 F N 1.072 121.064 119.950 0.070 0.000 2.507 74 F HA 0.472 4.999 4.527 -0.000 0.000 0.327 74 F C 0.225 176.071 175.800 0.076 0.000 1.068 74 F CA -0.518 57.525 58.000 0.071 0.000 0.965 74 F CB 1.983 41.013 39.000 0.050 0.000 1.192 74 F HN 0.527 nan 8.300 nan 0.000 0.476 75 H N 4.302 123.463 119.070 0.151 0.000 3.036 75 H HA 0.479 5.036 4.556 0.001 0.000 0.295 75 H C -1.492 173.871 175.328 0.059 0.000 1.124 75 H CA -0.375 55.710 56.048 0.061 0.000 1.507 75 H CB 0.485 30.269 29.762 0.036 0.000 1.591 75 H HN 0.552 nan 8.280 nan 0.000 0.510 76 L N 2.888 124.022 121.223 -0.148 0.000 2.492 76 L HA 0.657 4.997 4.340 0.001 0.000 0.263 76 L C 0.054 176.785 176.870 -0.232 0.000 1.062 76 L CA -1.277 53.467 54.840 -0.161 0.000 0.817 76 L CB 1.293 43.278 42.059 -0.122 0.000 1.441 76 L HN 0.447 nan 8.230 nan 0.000 0.493 77 R N 0.041 120.467 120.500 -0.124 0.000 2.522 77 R HA 0.617 4.958 4.340 0.001 0.000 0.283 77 R C -1.287 174.931 176.300 -0.137 0.000 1.074 77 R CA -0.587 55.406 56.100 -0.177 0.000 0.925 77 R CB 2.167 32.337 30.300 -0.217 0.000 1.205 77 R HN 0.764 nan 8.270 nan 0.000 0.436 78 A N 2.512 125.222 122.820 -0.183 0.000 2.304 78 A HA 0.625 4.945 4.320 0.001 0.000 0.301 78 A C -0.921 176.546 177.584 -0.194 0.000 1.132 78 A CA -0.372 51.646 52.037 -0.033 0.000 0.819 78 A CB 0.414 19.414 19.000 0.000 0.000 1.094 78 A HN 0.743 nan 8.150 nan 0.000 0.492 79 H N -0.479 118.642 119.070 0.085 0.000 2.797 79 H HA 0.789 5.345 4.556 0.001 0.000 0.372 79 H C -0.282 175.100 175.328 0.090 0.000 1.168 79 H CA -0.013 56.075 56.048 0.067 0.000 1.163 79 H CB 1.958 31.737 29.762 0.029 0.000 1.778 79 H HN 0.895 nan 8.280 nan 0.000 0.551 80 A N 1.368 124.274 122.820 0.143 0.000 2.398 80 A HA 0.678 4.999 4.320 0.001 0.000 0.301 80 A C -1.374 176.187 177.584 -0.039 0.000 1.041 80 A CA -0.602 51.423 52.037 -0.019 0.000 0.711 80 A CB 1.186 20.202 19.000 0.026 0.000 1.240 80 A HN 0.434 nan 8.150 nan 0.000 0.420 81 V N 2.714 122.559 119.914 -0.114 0.000 2.888 81 V HA 0.411 4.531 4.120 0.001 0.000 0.309 81 V C -0.868 175.164 176.094 -0.103 0.000 1.114 81 V CA -0.563 61.693 62.300 -0.073 0.000 0.940 81 V CB 2.384 34.177 31.823 -0.050 0.000 1.021 81 V HN 1.164 nan 8.190 nan 0.000 0.426 82 D N 2.897 123.256 120.400 -0.067 0.000 2.384 82 D HA 0.078 4.719 4.640 0.001 0.000 0.244 82 D C 1.144 177.410 176.300 -0.057 0.000 1.251 82 D CA -0.343 53.619 54.000 -0.063 0.000 0.961 82 D CB 0.672 41.449 40.800 -0.039 0.000 1.116 82 D HN 0.330 nan 8.370 nan 0.000 0.484 83 I N -0.074 120.467 120.570 -0.048 0.000 2.623 83 I HA -0.223 3.948 4.170 0.001 0.000 0.261 83 I C 0.983 177.082 176.117 -0.030 0.000 1.204 83 I CA 1.406 62.683 61.300 -0.038 0.000 1.444 83 I CB -0.696 37.287 38.000 -0.028 0.000 1.094 83 I HN 0.427 nan 8.210 nan 0.000 0.451 84 N N -0.534 118.150 118.700 -0.027 0.000 2.236 84 N HA 0.208 4.949 4.740 0.001 0.000 0.196 84 N C 1.090 176.587 175.510 -0.021 0.000 1.114 84 N CA 0.556 53.593 53.050 -0.021 0.000 0.859 84 N CB 0.488 38.965 38.487 -0.016 0.000 0.982 84 N HN 0.414 nan 8.380 nan 0.000 0.493 85 G N 0.625 109.409 108.800 -0.028 0.000 2.175 85 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 85 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 85 G C -0.327 174.561 174.900 -0.021 0.000 0.982 85 G CA -0.450 44.634 45.100 -0.027 0.000 0.641 85 G HN 0.320 nan 8.290 nan 0.000 0.527 86 N N 0.946 119.635 118.700 -0.019 0.000 2.520 86 N HA 0.229 4.970 4.740 0.001 0.000 0.273 86 N C 0.224 175.728 175.510 -0.010 0.000 1.155 86 N CA -0.116 52.927 53.050 -0.012 0.000 0.967 86 N CB 0.868 39.349 38.487 -0.010 0.000 1.092 86 N HN 0.532 nan 8.380 nan 0.000 0.457 87 Q N 1.540 121.341 119.800 0.001 0.000 2.313 87 Q HA 0.097 4.437 4.340 0.001 0.000 0.266 87 Q C 0.773 176.777 176.000 0.006 0.000 0.989 87 Q CA -0.262 55.547 55.803 0.011 0.000 0.890 87 Q CB 0.801 29.553 28.738 0.025 0.000 1.200 87 Q HN 0.601 nan 8.270 nan 0.000 0.396 88 V N 0.106 120.023 119.914 0.005 0.000 3.219 88 V HA 0.320 4.441 4.120 0.001 0.000 0.240 88 V C 0.444 176.548 176.094 0.017 0.000 1.222 88 V CA 0.100 62.404 62.300 0.005 0.000 1.181 88 V CB 0.419 32.239 31.823 -0.005 0.000 0.941 88 V HN 0.524 nan 8.190 nan 0.000 0.471 89 E N 1.533 121.748 120.200 0.025 0.000 2.243 89 E HA 0.439 4.789 4.350 0.001 0.000 0.260 89 E C -1.228 175.386 176.600 0.024 0.000 0.985 89 E CA -0.571 55.849 56.400 0.033 0.000 0.858 89 E CB 2.016 31.748 29.700 0.054 0.000 1.210 89 E HN 0.464 nan 8.360 nan 0.000 0.411 90 N N 1.588 120.297 118.700 0.016 0.000 2.438 90 N HA 0.238 4.978 4.740 0.001 0.000 0.282 90 N C -2.347 173.147 175.510 -0.027 0.000 1.037 90 N CA -1.311 51.738 53.050 -0.001 0.000 0.942 90 N CB 0.774 39.261 38.487 -0.001 0.000 1.136 90 N HN 0.105 nan 8.380 nan 0.000 0.481 91 P HA 0.026 nan 4.420 nan 0.000 0.265 91 P C -0.847 176.368 177.300 -0.142 0.000 1.193 91 P CA 0.335 63.318 63.100 -0.195 0.000 0.765 91 P CB 0.496 32.005 31.700 -0.318 0.000 0.823 92 I N -0.408 120.076 120.570 -0.144 0.000 2.460 92 I HA 0.433 4.603 4.170 0.001 0.000 0.298 92 I C 0.214 176.270 176.117 -0.102 0.000 0.989 92 I CA -0.980 60.273 61.300 -0.080 0.000 1.173 92 I CB 1.370 39.349 38.000 -0.035 0.000 1.338 92 I HN 0.087 nan 8.210 nan 0.000 0.456 93 D N 5.436 125.805 120.400 -0.053 0.000 2.302 93 D HA 0.511 5.151 4.640 0.001 0.000 0.248 93 D C -0.505 175.783 176.300 -0.021 0.000 1.094 93 D CA 0.154 54.125 54.000 -0.048 0.000 0.897 93 D CB 1.894 42.735 40.800 0.069 0.000 1.200 93 D HN 0.404 nan 8.370 nan 0.000 0.429 94 I N 1.843 122.385 120.570 -0.045 0.000 2.498 94 I HA 0.286 4.456 4.170 0.001 0.000 0.290 94 I C -0.379 175.748 176.117 0.016 0.000 1.032 94 I CA -0.958 60.320 61.300 -0.037 0.000 1.073 94 I CB 2.164 40.102 38.000 -0.103 0.000 1.251 94 I HN -0.096 nan 8.210 nan 0.000 0.426 95 V N 6.854 126.788 119.914 0.033 0.000 2.604 95 V HA 0.549 4.670 4.120 0.001 0.000 0.305 95 V C -0.211 175.897 176.094 0.023 0.000 1.043 95 V CA -0.502 61.838 62.300 0.068 0.000 0.888 95 V CB 2.413 34.282 31.823 0.077 0.000 0.995 95 V HN 0.490 nan 8.190 nan 0.000 0.429 96 I N 4.120 124.721 120.570 0.052 0.000 2.466 96 I HA 0.482 4.653 4.170 0.001 0.000 0.289 96 I C -0.742 175.460 176.117 0.141 0.000 1.026 96 I CA -0.558 60.782 61.300 0.068 0.000 1.078 96 I CB 2.124 40.119 38.000 -0.008 0.000 1.249 96 I HN 0.552 nan 8.210 nan 0.000 0.429 97 N N 5.308 124.078 118.700 0.116 0.000 2.372 97 N HA 0.426 5.166 4.740 0.001 0.000 0.291 97 N C -0.881 174.707 175.510 0.129 0.000 1.024 97 N CA -0.451 52.661 53.050 0.103 0.000 0.873 97 N CB 3.033 41.557 38.487 0.062 0.000 1.206 97 N HN 0.170 nan 8.380 nan 0.000 0.486 98 V N 3.512 123.507 119.914 0.134 0.000 2.383 98 V HA 0.389 4.509 4.120 0.001 0.000 0.275 98 V C 0.615 176.762 176.094 0.088 0.000 1.036 98 V CA -0.699 61.684 62.300 0.139 0.000 0.889 98 V CB 0.412 32.333 31.823 0.164 0.000 0.985 98 V HN 0.555 nan 8.190 nan 0.000 0.459 99 I N 0.000 120.617 120.570 0.079 0.000 2.984 99 I HA 0.000 4.171 4.170 0.001 0.000 0.288 99 I CA 0.000 61.334 61.300 0.056 0.000 1.566 99 I CB 0.000 38.029 38.000 0.048 0.000 1.214 99 I HN 0.000 nan 8.210 nan 0.000 0.494