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 1q8r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTYSITLPW PPSNNRYXXX XXXXXXVSAE GQAYRDNVAR IIKNAMLDIG DATA SEQUENCE LAMPVKIRIE CHMPDRRRRD LDNLQKAAFD ALTKAGFWLD DAQVVDYRVV DATA SEQUENCE KMPVTKGGRL ELTITEMG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 3.006 121.669 118.700 -0.062 0.000 2.412 2 N HA 0.451 5.196 4.740 0.008 0.000 0.254 2 N C 0.041 175.384 175.510 -0.278 0.000 1.232 2 N CA 0.960 53.886 53.050 -0.207 0.000 0.880 2 N CB 0.787 39.132 38.487 -0.237 0.000 1.076 2 N HN 1.006 nan 8.380 nan 0.000 0.458 3 T N -1.042 113.283 114.554 -0.381 0.000 2.912 3 T HA 0.694 5.049 4.350 0.008 0.000 0.288 3 T C -0.932 173.446 174.700 -0.537 0.000 1.030 3 T CA -0.694 61.233 62.100 -0.287 0.000 1.020 3 T CB 0.853 69.672 68.868 -0.082 0.000 1.056 3 T HN 0.335 nan 8.240 nan 0.000 0.480 4 Y N -0.211 120.154 120.300 0.109 0.000 2.457 4 Y HA 0.640 5.196 4.550 0.009 0.000 0.343 4 Y C 0.032 175.953 175.900 0.034 0.000 0.994 4 Y CA -0.960 57.198 58.100 0.097 0.000 1.031 4 Y CB 2.776 41.358 38.460 0.203 0.000 1.246 4 Y HN 0.786 nan 8.280 nan 0.000 0.449 5 S N 3.155 118.939 115.700 0.139 0.000 2.521 5 S HA 0.768 5.243 4.470 0.008 0.000 0.295 5 S C -1.587 173.018 174.600 0.008 0.000 1.098 5 S CA -0.534 57.698 58.200 0.054 0.000 0.999 5 S CB 1.902 65.127 63.200 0.042 0.000 1.034 5 S HN 0.528 nan 8.310 nan 0.000 0.483 6 I N 1.621 122.165 120.570 -0.045 0.000 2.827 6 I HA 0.495 4.670 4.170 0.008 0.000 0.298 6 I C -1.108 174.975 176.117 -0.056 0.000 1.235 6 I CA 0.130 61.385 61.300 -0.074 0.000 1.021 6 I CB 2.366 40.267 38.000 -0.166 0.000 1.259 6 I HN 0.575 nan 8.210 nan 0.000 0.427 7 T N 7.085 121.614 114.554 -0.042 0.000 2.771 7 T HA 0.672 5.027 4.350 0.008 0.000 0.281 7 T C -0.478 174.211 174.700 -0.018 0.000 0.982 7 T CA -0.376 61.714 62.100 -0.016 0.000 0.978 7 T CB 0.576 69.436 68.868 -0.015 0.000 0.930 7 T HN 0.356 nan 8.240 nan 0.000 0.447 8 L N 4.547 125.779 121.223 0.015 0.000 2.333 8 L HA 0.569 4.914 4.340 0.008 0.000 0.269 8 L C -2.278 174.666 176.870 0.123 0.000 1.010 8 L CA -2.848 52.009 54.840 0.029 0.000 0.818 8 L CB 1.752 43.822 42.059 0.018 0.000 1.306 8 L HN 0.338 nan 8.230 nan 0.000 0.430 9 P HA -0.080 nan 4.420 nan 0.000 0.272 9 P C -0.847 176.689 177.300 0.393 0.000 1.240 9 P CA -0.396 62.864 63.100 0.266 0.000 0.791 9 P CB 0.486 32.335 31.700 0.248 0.000 0.978 10 W N 3.654 125.051 121.300 0.162 0.000 2.322 10 W HA 0.068 4.737 4.660 0.015 0.000 0.328 10 W C -2.166 174.334 176.519 -0.032 0.000 1.395 10 W CA -1.220 56.174 57.345 0.080 0.000 1.267 10 W CB 0.068 29.554 29.460 0.043 0.000 1.259 10 W HN 0.331 nan 8.180 nan 0.000 0.560 11 P HA 0.196 nan 4.420 nan 0.000 0.274 11 P C -2.513 174.462 177.300 -0.541 0.000 1.237 11 P CA -1.308 61.140 63.100 -1.086 0.000 0.793 11 P CB 0.074 31.138 31.700 -1.059 0.000 0.977 12 P HA 0.000 nan 4.420 nan 0.000 0.267 12 P C 0.302 177.593 177.300 -0.015 0.000 1.200 12 P CA 0.228 63.312 63.100 -0.026 0.000 0.772 12 P CB 0.054 31.776 31.700 0.037 0.000 0.855 13 S N 1.173 116.898 115.700 0.041 0.000 2.576 13 S HA -0.017 4.458 4.470 0.008 0.000 0.272 13 S C 1.329 175.946 174.600 0.029 0.000 1.352 13 S CA -0.217 58.000 58.200 0.028 0.000 1.021 13 S CB -0.005 63.234 63.200 0.066 0.000 0.887 13 S HN 0.610 nan 8.310 nan 0.000 0.542 14 N N 2.481 121.172 118.700 -0.015 0.000 2.205 14 N HA -0.251 4.494 4.740 0.008 0.000 0.186 14 N C 1.980 177.516 175.510 0.043 0.000 1.015 14 N CA 1.412 54.459 53.050 -0.005 0.000 0.862 14 N CB -0.901 37.559 38.487 -0.045 0.000 0.986 14 N HN 0.871 nan 8.380 nan 0.000 0.429 15 N N 1.298 120.019 118.700 0.034 0.000 2.364 15 N HA -0.156 4.589 4.740 0.008 0.000 0.183 15 N C 1.625 177.161 175.510 0.044 0.000 1.022 15 N CA 1.521 54.592 53.050 0.035 0.000 0.883 15 N CB -0.555 37.949 38.487 0.028 0.000 0.965 15 N HN 0.626 nan 8.380 nan 0.000 0.438 16 R N -2.653 117.882 120.500 0.058 0.000 2.600 16 R HA 0.291 4.636 4.340 0.008 0.000 0.392 16 R C -0.381 175.958 176.300 0.065 0.000 1.032 16 R CA -0.622 55.508 56.100 0.051 0.000 1.139 16 R CB -0.629 29.691 30.300 0.034 0.000 1.400 16 R HN 0.427 nan 8.270 nan 0.000 0.566 28 S N 3.539 119.206 115.700 -0.055 0.000 2.617 28 S HA 0.715 5.190 4.470 0.008 0.000 0.259 28 S C 1.600 176.153 174.600 -0.079 0.000 1.301 28 S CA 0.193 58.360 58.200 -0.054 0.000 0.984 28 S CB 1.424 64.595 63.200 -0.047 0.000 0.954 28 S HN 2.376 nan 8.310 nan 0.000 0.572 29 A N 0.091 122.879 122.820 -0.053 0.000 1.933 29 A HA -0.101 4.224 4.320 0.008 0.000 0.218 29 A C 2.159 179.702 177.584 -0.069 0.000 1.175 29 A CA 1.720 53.726 52.037 -0.051 0.000 0.628 29 A CB -1.223 17.760 19.000 -0.029 0.000 0.814 29 A HN 0.996 nan 8.150 nan 0.000 0.444 30 E N -0.570 119.587 120.200 -0.073 0.000 2.110 30 E HA -0.118 4.237 4.350 0.008 0.000 0.193 30 E C 2.032 178.529 176.600 -0.171 0.000 0.988 30 E CA 0.993 57.347 56.400 -0.077 0.000 0.804 30 E CB -0.376 29.297 29.700 -0.045 0.000 0.745 30 E HN 0.531 nan 8.360 nan 0.000 0.458 31 G N 0.396 108.995 108.800 -0.335 0.000 2.402 31 G HA2 -0.304 3.661 3.960 0.008 0.000 0.216 31 G HA3 -0.304 3.661 3.960 0.008 0.000 0.216 31 G C 1.553 176.180 174.900 -0.455 0.000 1.162 31 G CA 0.786 45.412 45.100 -0.789 0.000 0.777 31 G HN 0.214 nan 8.290 nan 0.000 0.539 32 Q N 0.767 120.430 119.800 -0.229 0.000 2.119 32 Q HA 0.182 4.527 4.340 0.008 0.000 0.201 32 Q C 2.671 178.630 176.000 -0.068 0.000 0.972 32 Q CA 1.663 57.400 55.803 -0.112 0.000 0.847 32 Q CB -0.645 28.051 28.738 -0.070 0.000 0.903 32 Q HN 0.348 nan 8.270 nan 0.000 0.433 33 A N -0.473 122.313 122.820 -0.056 0.000 1.917 33 A HA -0.240 4.085 4.320 0.008 0.000 0.219 33 A C 2.031 179.620 177.584 0.008 0.000 1.182 33 A CA 1.740 53.766 52.037 -0.018 0.000 0.633 33 A CB -1.153 17.846 19.000 -0.002 0.000 0.819 33 A HN 0.611 nan 8.150 nan 0.000 0.448 34 Y N 0.389 120.627 120.300 -0.103 0.000 2.163 34 Y HA -0.187 4.366 4.550 0.005 0.000 0.288 34 Y C 2.524 178.408 175.900 -0.027 0.000 1.136 34 Y CA 1.990 60.059 58.100 -0.052 0.000 1.147 34 Y CB -0.389 38.048 38.460 -0.039 0.000 0.987 34 Y HN 0.271 nan 8.280 nan 0.000 0.509 35 R N 0.066 120.562 120.500 -0.006 0.000 2.113 35 R HA -0.212 4.133 4.340 0.008 0.000 0.244 35 R C 1.750 177.982 176.300 -0.114 0.000 1.142 35 R CA 1.922 57.992 56.100 -0.050 0.000 0.953 35 R CB -0.424 29.883 30.300 0.013 0.000 0.860 35 R HN 0.382 nan 8.270 nan 0.000 0.438 36 D N -0.450 119.898 120.400 -0.087 0.000 2.183 36 D HA -0.084 4.561 4.640 0.008 0.000 0.203 36 D C 1.476 177.715 176.300 -0.102 0.000 0.969 36 D CA 0.916 54.871 54.000 -0.075 0.000 0.842 36 D CB -0.365 40.406 40.800 -0.049 0.000 0.957 36 D HN 0.123 nan 8.370 nan 0.000 0.484 37 N N -0.035 118.587 118.700 -0.131 0.000 2.058 37 N HA -0.121 4.624 4.740 0.008 0.000 0.191 37 N C 1.785 177.174 175.510 -0.203 0.000 1.037 37 N CA 0.737 53.698 53.050 -0.148 0.000 0.848 37 N CB -0.107 38.293 38.487 -0.145 0.000 1.021 37 N HN -0.081 nan 8.380 nan 0.000 0.422 38 V N 0.741 120.456 119.914 -0.332 0.000 2.392 38 V HA -0.226 3.899 4.120 0.008 0.000 0.249 38 V C 2.228 178.206 176.094 -0.195 0.000 1.059 38 V CA 1.849 63.960 62.300 -0.315 0.000 1.051 38 V CB -1.060 30.498 31.823 -0.442 0.000 0.658 38 V HN 0.410 nan 8.190 nan 0.000 0.455 39 A N -0.393 122.334 122.820 -0.154 0.000 1.933 39 A HA -0.253 4.072 4.320 0.008 0.000 0.218 39 A C 2.412 179.947 177.584 -0.082 0.000 1.175 39 A CA 2.037 54.013 52.037 -0.101 0.000 0.628 39 A CB -0.513 18.442 19.000 -0.074 0.000 0.814 39 A HN 0.483 nan 8.150 nan 0.000 0.444 40 R N -0.524 119.926 120.500 -0.083 0.000 2.073 40 R HA 0.018 4.363 4.340 0.008 0.000 0.229 40 R C 1.983 178.245 176.300 -0.064 0.000 1.120 40 R CA 1.343 57.406 56.100 -0.063 0.000 0.967 40 R CB -0.333 29.932 30.300 -0.057 0.000 0.862 40 R HN 0.582 nan 8.270 nan 0.000 0.436 41 I N 0.770 121.290 120.570 -0.083 0.000 2.163 41 I HA -0.314 3.861 4.170 0.008 0.000 0.243 41 I C 2.079 178.151 176.117 -0.076 0.000 1.085 41 I CA 1.066 62.319 61.300 -0.079 0.000 1.347 41 I CB -0.255 37.685 38.000 -0.100 0.000 1.044 41 I HN 0.205 nan 8.210 nan 0.000 0.408 42 I N 0.828 121.341 120.570 -0.094 0.000 2.252 42 I HA -0.272 3.903 4.170 0.008 0.000 0.245 42 I C 2.550 178.641 176.117 -0.043 0.000 1.102 42 I CA 1.513 62.765 61.300 -0.081 0.000 1.385 42 I CB -1.090 36.849 38.000 -0.101 0.000 1.064 42 I HN 0.326 nan 8.210 nan 0.000 0.414 43 K N 1.128 121.502 120.400 -0.042 0.000 2.057 43 K HA -0.191 4.134 4.320 0.008 0.000 0.207 43 K C 1.768 178.355 176.600 -0.021 0.000 1.049 43 K CA 1.466 57.736 56.287 -0.028 0.000 0.931 43 K CB 0.018 32.500 32.500 -0.030 0.000 0.714 43 K HN 0.250 nan 8.250 nan 0.000 0.440 44 N N 0.717 119.402 118.700 -0.025 0.000 2.244 44 N HA -0.113 4.632 4.740 0.008 0.000 0.183 44 N C 1.322 176.826 175.510 -0.011 0.000 1.016 44 N CA 1.211 54.251 53.050 -0.018 0.000 0.866 44 N CB -0.213 38.261 38.487 -0.021 0.000 0.980 44 N HN 0.261 nan 8.380 nan 0.000 0.430 45 A N 0.408 123.220 122.820 -0.014 0.000 2.238 45 A HA 0.159 4.484 4.320 0.008 0.000 0.208 45 A C 0.629 178.223 177.584 0.017 0.000 1.177 45 A CA -0.019 52.017 52.037 -0.001 0.000 0.804 45 A CB -0.500 18.494 19.000 -0.011 0.000 0.823 45 A HN 0.279 nan 8.150 nan 0.000 0.482 46 M N -1.685 117.921 119.600 0.010 0.000 2.360 46 M HA -0.182 4.303 4.480 0.008 0.000 0.202 46 M C -0.016 176.300 176.300 0.027 0.000 0.390 46 M CA 0.553 55.863 55.300 0.017 0.000 0.470 46 M CB -1.805 30.809 32.600 0.024 0.000 1.637 46 M HN 0.400 nan 8.290 nan 0.000 0.885 47 L N 0.119 121.356 121.223 0.024 0.000 2.808 47 L HA 0.111 4.456 4.340 0.008 0.000 0.246 47 L C 0.988 177.893 176.870 0.059 0.000 1.153 47 L CA -0.163 54.709 54.840 0.054 0.000 0.956 47 L CB 0.200 42.302 42.059 0.071 0.000 1.270 47 L HN 0.305 nan 8.230 nan 0.000 0.528 48 D N 1.457 121.861 120.400 0.006 0.000 2.767 48 D HA -0.038 4.607 4.640 0.008 0.000 0.231 48 D C 1.132 177.398 176.300 -0.056 0.000 1.105 48 D CA -0.004 53.986 54.000 -0.018 0.000 1.024 48 D CB -0.249 40.538 40.800 -0.020 0.000 1.123 48 D HN 0.521 nan 8.370 nan 0.000 0.470 49 I N -4.464 116.034 120.570 -0.120 0.000 4.057 49 I HA 0.364 4.539 4.170 0.008 0.000 0.334 49 I C 1.203 177.219 176.117 -0.168 0.000 1.308 49 I CA -0.274 60.941 61.300 -0.143 0.000 1.125 49 I CB 0.041 37.934 38.000 -0.178 0.000 1.034 49 I HN 0.142 nan 8.210 nan 0.000 0.401 50 G N 3.192 111.876 108.800 -0.194 0.000 2.272 50 G HA2 -0.239 3.726 3.960 0.008 0.000 0.280 50 G HA3 -0.239 3.726 3.960 0.008 0.000 0.280 50 G C -0.002 174.805 174.900 -0.155 0.000 1.067 50 G CA -0.080 44.939 45.100 -0.135 0.000 0.902 50 G HN 0.428 nan 8.290 nan 0.000 0.500 51 L N -0.924 120.132 121.223 -0.279 0.000 2.578 51 L HA 0.268 4.613 4.340 0.008 0.000 0.279 51 L C 1.611 178.420 176.870 -0.101 0.000 1.227 51 L CA 0.715 55.422 54.840 -0.222 0.000 0.900 51 L CB 0.752 42.593 42.059 -0.364 0.000 1.144 51 L HN 0.442 nan 8.230 nan 0.000 0.496 52 A N 4.529 127.304 122.820 -0.074 0.000 2.287 52 A HA 0.195 4.520 4.320 0.008 0.000 0.214 52 A C 0.626 178.174 177.584 -0.059 0.000 1.228 52 A CA -0.211 51.791 52.037 -0.059 0.000 0.939 52 A CB 0.273 19.246 19.000 -0.045 0.000 0.992 52 A HN 0.696 nan 8.150 nan 0.000 0.502 53 M N -0.199 119.373 119.600 -0.046 0.000 2.245 53 M HA 0.524 5.009 4.480 0.008 0.000 0.292 53 M C -3.072 173.200 176.300 -0.046 0.000 1.176 53 M CA -2.100 53.179 55.300 -0.035 0.000 1.035 53 M CB -0.764 31.830 32.600 -0.010 0.000 1.440 53 M HN -0.230 nan 8.290 nan 0.000 0.494 54 P HA 0.259 nan 4.420 nan 0.000 0.267 54 P C -0.826 176.470 177.300 -0.007 0.000 1.200 54 P CA -0.236 62.838 63.100 -0.043 0.000 0.772 54 P CB 0.474 32.160 31.700 -0.023 0.000 0.855 55 V N -0.858 119.051 119.914 -0.009 0.000 3.114 55 V HA 0.677 4.802 4.120 0.008 0.000 0.308 55 V C -0.860 175.286 176.094 0.086 0.000 1.168 55 V CA -1.170 61.173 62.300 0.072 0.000 1.015 55 V CB 2.262 34.176 31.823 0.150 0.000 1.050 55 V HN 0.439 nan 8.190 nan 0.000 0.433 56 K N 2.112 122.597 120.400 0.141 0.000 2.203 56 K HA 0.848 5.173 4.320 0.008 0.000 0.251 56 K C -1.537 175.194 176.600 0.219 0.000 0.944 56 K CA -0.850 55.532 56.287 0.158 0.000 0.829 56 K CB 2.260 34.834 32.500 0.124 0.000 1.125 56 K HN 0.974 nan 8.250 nan 0.000 0.430 57 I N 2.535 123.259 120.570 0.256 0.000 2.656 57 I HA 0.400 4.575 4.170 0.008 0.000 0.292 57 I C -1.595 174.683 176.117 0.270 0.000 1.144 57 I CA -0.844 60.627 61.300 0.285 0.000 1.038 57 I CB 1.772 39.991 38.000 0.365 0.000 1.244 57 I HN 0.742 nan 8.210 nan 0.000 0.420 58 R N 7.933 128.558 120.500 0.208 0.000 2.445 58 R HA 0.665 5.010 4.340 0.008 0.000 0.308 58 R C -1.833 174.569 176.300 0.170 0.000 0.961 58 R CA -0.607 55.599 56.100 0.175 0.000 0.862 58 R CB 1.420 31.795 30.300 0.125 0.000 1.144 58 R HN 0.665 nan 8.270 nan 0.000 0.447 59 I N 3.872 124.546 120.570 0.173 0.000 2.411 59 I HA 0.239 4.414 4.170 0.008 0.000 0.284 59 I C -0.369 175.816 176.117 0.113 0.000 1.012 59 I CA -0.520 60.867 61.300 0.145 0.000 1.119 59 I CB 1.943 40.037 38.000 0.157 0.000 1.261 59 I HN 0.495 nan 8.210 nan 0.000 0.448 60 E N 5.358 125.630 120.200 0.120 0.000 2.167 60 E HA 0.312 4.667 4.350 0.008 0.000 0.284 60 E C -1.088 175.588 176.600 0.126 0.000 1.016 60 E CA -0.557 55.892 56.400 0.082 0.000 0.817 60 E CB 1.460 31.235 29.700 0.124 0.000 1.080 60 E HN 0.539 nan 8.360 nan 0.000 0.397 61 C N 4.340 123.676 119.300 0.061 0.000 2.206 61 C HA 0.213 4.678 4.460 0.008 0.000 0.324 61 C C 0.090 175.165 174.990 0.141 0.000 1.120 61 C CA -0.867 58.284 59.018 0.223 0.000 1.546 61 C CB -0.961 26.911 27.740 0.220 0.000 2.023 61 C HN 0.651 nan 8.230 nan 0.000 0.448 62 H N 4.209 123.431 119.070 0.254 0.000 3.004 62 H HA 0.151 4.712 4.556 0.008 0.000 0.267 62 H C 0.212 175.538 175.328 -0.004 0.000 1.165 62 H CA -0.128 55.988 56.048 0.112 0.000 1.450 62 H CB 0.581 30.395 29.762 0.086 0.000 1.488 62 H HN 0.508 nan 8.280 nan 0.000 0.478 63 M N 5.149 124.716 119.600 -0.055 0.000 2.245 63 M HA 0.033 4.518 4.480 0.008 0.000 0.344 63 M C -1.334 174.693 176.300 -0.456 0.000 1.170 63 M CA -2.468 52.637 55.300 -0.325 0.000 1.135 63 M CB 0.395 32.907 32.600 -0.148 0.000 1.574 63 M HN 0.327 nan 8.290 nan 0.000 0.452 64 P HA -0.045 nan 4.420 nan 0.000 0.229 64 P C -0.648 176.469 177.300 -0.305 0.000 1.160 64 P CA 1.101 63.867 63.100 -0.557 0.000 0.777 64 P CB 0.218 31.440 31.700 -0.798 0.000 0.814 65 D N -3.106 117.141 120.400 -0.255 0.000 2.809 65 D HA 0.145 4.790 4.640 0.008 0.000 0.336 65 D C 0.012 176.248 176.300 -0.106 0.000 1.367 65 D CA -0.798 53.115 54.000 -0.145 0.000 0.815 65 D CB 0.077 40.804 40.800 -0.122 0.000 1.381 65 D HN -0.328 nan 8.370 nan 0.000 0.471 66 R N -0.867 119.593 120.500 -0.066 0.000 2.388 66 R HA 0.252 4.597 4.340 0.008 0.000 0.247 66 R C 0.579 176.863 176.300 -0.027 0.000 0.931 66 R CA -0.497 55.577 56.100 -0.042 0.000 1.082 66 R CB 0.143 30.424 30.300 -0.032 0.000 1.135 66 R HN 0.234 nan 8.270 nan 0.000 0.525 67 R N 1.610 122.093 120.500 -0.029 0.000 2.640 67 R HA 0.054 4.399 4.340 0.008 0.000 0.270 67 R C -0.011 176.292 176.300 0.005 0.000 1.024 67 R CA 0.200 56.294 56.100 -0.010 0.000 1.085 67 R CB 0.415 30.710 30.300 -0.008 0.000 0.963 67 R HN 0.045 nan 8.270 nan 0.000 0.426 68 R N 3.948 124.454 120.500 0.011 0.000 2.449 68 R HA 0.153 4.498 4.340 0.008 0.000 0.296 68 R C -0.281 176.039 176.300 0.034 0.000 1.047 68 R CA 0.390 56.501 56.100 0.018 0.000 1.018 68 R CB -0.231 30.077 30.300 0.013 0.000 0.962 68 R HN 0.744 nan 8.270 nan 0.000 0.428 69 R N 1.437 121.966 120.500 0.049 0.000 2.744 69 R HA 0.323 4.668 4.340 0.008 0.000 0.279 69 R C -1.385 174.947 176.300 0.053 0.000 0.977 69 R CA -1.082 55.062 56.100 0.073 0.000 0.906 69 R CB 2.202 32.588 30.300 0.145 0.000 1.197 69 R HN 0.710 nan 8.270 nan 0.000 0.463 70 D N 3.078 123.499 120.400 0.035 0.000 2.316 70 D HA 0.104 4.749 4.640 0.008 0.000 0.245 70 D C 1.248 177.548 176.300 -0.001 0.000 1.171 70 D CA -0.010 53.996 54.000 0.010 0.000 0.856 70 D CB 1.390 42.186 40.800 -0.007 0.000 1.090 70 D HN 0.382 nan 8.370 nan 0.000 0.476 71 L N 1.588 122.813 121.223 0.004 0.000 2.131 71 L HA -0.189 4.156 4.340 0.008 0.000 0.210 71 L C 1.896 178.736 176.870 -0.049 0.000 1.092 71 L CA 1.057 55.893 54.840 -0.007 0.000 0.759 71 L CB -0.205 41.861 42.059 0.013 0.000 0.903 71 L HN 0.386 nan 8.230 nan 0.000 0.435 72 D N 0.268 120.639 120.400 -0.049 0.000 2.123 72 D HA -0.219 4.426 4.640 0.008 0.000 0.196 72 D C 1.934 178.145 176.300 -0.149 0.000 0.992 72 D CA 1.292 55.244 54.000 -0.081 0.000 0.833 72 D CB 0.117 40.881 40.800 -0.060 0.000 0.954 72 D HN 0.177 nan 8.370 nan 0.000 0.455 73 N N -0.081 118.536 118.700 -0.139 0.000 2.166 73 N HA -0.115 4.630 4.740 0.008 0.000 0.186 73 N C 1.958 177.303 175.510 -0.275 0.000 1.019 73 N CA 0.642 53.577 53.050 -0.193 0.000 0.856 73 N CB -0.263 38.136 38.487 -0.148 0.000 0.993 73 N HN 0.364 nan 8.380 nan 0.000 0.426 74 L N 0.943 122.013 121.223 -0.254 0.000 2.056 74 L HA -0.143 4.202 4.340 0.008 0.000 0.207 74 L C 2.652 179.360 176.870 -0.270 0.000 1.078 74 L CA 1.066 55.710 54.840 -0.326 0.000 0.749 74 L CB -0.531 41.352 42.059 -0.292 0.000 0.901 74 L HN 0.213 nan 8.230 nan 0.000 0.433 75 Q N 0.801 120.459 119.800 -0.236 0.000 2.050 75 Q HA -0.218 4.127 4.340 0.008 0.000 0.202 75 Q C 2.110 177.840 176.000 -0.450 0.000 0.980 75 Q CA 1.503 57.117 55.803 -0.315 0.000 0.840 75 Q CB 0.031 28.555 28.738 -0.358 0.000 0.898 75 Q HN 0.344 nan 8.270 nan 0.000 0.424 76 K N 0.457 120.613 120.400 -0.407 0.000 2.063 76 K HA -0.097 4.228 4.320 0.008 0.000 0.208 76 K C 2.077 178.521 176.600 -0.260 0.000 1.048 76 K CA 1.292 57.372 56.287 -0.344 0.000 0.928 76 K CB -0.586 31.741 32.500 -0.289 0.000 0.713 76 K HN 0.316 nan 8.250 nan 0.000 0.442 77 A N 1.329 123.930 122.820 -0.366 0.000 1.898 77 A HA -0.057 4.268 4.320 0.008 0.000 0.216 77 A C 2.421 179.984 177.584 -0.035 0.000 1.181 77 A CA 1.996 53.775 52.037 -0.430 0.000 0.620 77 A CB -0.557 18.059 19.000 -0.639 0.000 0.819 77 A HN 0.306 nan 8.150 nan 0.000 0.442 78 A N -1.035 121.783 122.820 -0.002 0.000 1.898 78 A HA 0.039 4.364 4.320 0.008 0.000 0.216 78 A C 1.920 179.657 177.584 0.255 0.000 1.181 78 A CA 1.517 53.634 52.037 0.133 0.000 0.620 78 A CB -0.690 18.375 19.000 0.108 0.000 0.819 78 A HN 0.410 nan 8.150 nan 0.000 0.442 79 F N 0.370 120.346 119.950 0.042 0.000 2.134 79 F HA -0.123 4.406 4.527 0.002 0.000 0.299 79 F C 2.066 177.978 175.800 0.187 0.000 1.097 79 F CA 1.142 59.268 58.000 0.209 0.000 1.264 79 F CB -1.125 37.998 39.000 0.206 0.000 1.001 79 F HN 0.477 nan 8.300 nan 0.000 0.479 80 D N -0.196 120.391 120.400 0.312 0.000 2.104 80 D HA -0.182 4.463 4.640 0.008 0.000 0.194 80 D C 2.181 178.597 176.300 0.192 0.000 0.994 80 D CA 1.524 55.662 54.000 0.231 0.000 0.830 80 D CB -0.140 40.764 40.800 0.173 0.000 0.959 80 D HN 0.137 nan 8.370 nan 0.000 0.452 81 A N -0.040 122.885 122.820 0.176 0.000 1.930 81 A HA -0.026 4.299 4.320 0.008 0.000 0.217 81 A C 2.387 179.940 177.584 -0.052 0.000 1.175 81 A CA 0.825 52.910 52.037 0.080 0.000 0.627 81 A CB -0.739 18.301 19.000 0.066 0.000 0.815 81 A HN 0.379 nan 8.150 nan 0.000 0.443 82 L N -0.754 120.386 121.223 -0.139 0.000 2.046 82 L HA -0.163 4.182 4.340 0.008 0.000 0.208 82 L C 2.787 179.484 176.870 -0.288 0.000 1.077 82 L CA 1.759 56.370 54.840 -0.382 0.000 0.747 82 L CB -0.901 40.626 42.059 -0.887 0.000 0.896 82 L HN 0.345 nan 8.230 nan 0.000 0.432 83 T N -0.622 113.915 114.554 -0.029 0.000 2.674 83 T HA -0.139 4.216 4.350 0.008 0.000 0.265 83 T C 1.931 176.686 174.700 0.093 0.000 1.039 83 T CA 0.995 63.211 62.100 0.193 0.000 1.150 83 T CB -0.034 69.034 68.868 0.333 0.000 0.864 83 T HN 0.137 nan 8.240 nan 0.000 0.427 84 K N 1.640 122.083 120.400 0.071 0.000 2.147 84 K HA 0.123 4.448 4.320 0.008 0.000 0.205 84 K C 2.275 178.877 176.600 0.003 0.000 1.049 84 K CA 1.004 57.316 56.287 0.043 0.000 0.936 84 K CB -0.627 31.903 32.500 0.050 0.000 0.722 84 K HN 0.370 nan 8.250 nan 0.000 0.446 85 A N 0.291 123.092 122.820 -0.032 0.000 2.206 85 A HA 0.177 4.502 4.320 0.008 0.000 0.211 85 A C 1.439 179.005 177.584 -0.029 0.000 1.158 85 A CA 1.106 53.113 52.037 -0.050 0.000 0.761 85 A CB -0.452 18.491 19.000 -0.094 0.000 0.801 85 A HN 0.385 nan 8.150 nan 0.000 0.473 86 G N -1.694 107.099 108.800 -0.013 0.000 2.155 86 G HA2 -0.387 3.578 3.960 0.008 0.000 0.257 86 G HA3 -0.387 3.578 3.960 0.008 0.000 0.257 86 G C 0.612 175.492 174.900 -0.034 0.000 0.983 86 G CA 0.664 45.758 45.100 -0.009 0.000 0.676 86 G HN 0.839 nan 8.290 nan 0.000 0.528 87 F N 0.383 120.197 119.950 -0.226 0.000 2.102 87 F HA 0.288 4.818 4.527 0.005 0.000 0.298 87 F C 1.418 177.117 175.800 -0.170 0.000 1.105 87 F CA 2.020 59.841 58.000 -0.298 0.000 1.239 87 F CB -0.052 38.656 39.000 -0.488 0.000 0.991 87 F HN 0.471 nan 8.300 nan 0.000 0.474 88 W N -0.566 120.608 121.300 -0.211 0.000 2.929 88 W HA 0.541 5.203 4.660 0.004 0.000 0.345 88 W C -0.160 176.280 176.519 -0.132 0.000 1.151 88 W CA -1.686 55.497 57.345 -0.270 0.000 1.111 88 W CB -0.007 29.316 29.460 -0.228 0.000 1.449 88 W HN -0.177 nan 8.180 nan 0.000 0.572 89 L N 0.628 121.966 121.223 0.192 0.000 2.209 89 L HA 0.120 4.465 4.340 0.008 0.000 0.207 89 L C 0.050 176.969 176.870 0.082 0.000 1.094 89 L CA 1.236 56.134 54.840 0.097 0.000 0.790 89 L CB -0.196 41.869 42.059 0.009 0.000 0.932 89 L HN 0.480 nan 8.230 nan 0.000 0.447 90 D N -1.049 119.316 120.400 -0.059 0.000 2.937 90 D HA 0.030 4.675 4.640 0.008 0.000 0.215 90 D C -0.449 175.503 176.300 -0.579 0.000 1.274 90 D CA -0.423 53.474 54.000 -0.172 0.000 0.869 90 D CB 1.459 42.183 40.800 -0.128 0.000 1.675 90 D HN 0.013 nan 8.370 nan 0.000 0.538 91 D N 2.008 122.099 120.400 -0.515 0.000 2.378 91 D HA -0.009 4.636 4.640 0.008 0.000 0.227 91 D C 1.434 177.424 176.300 -0.517 0.000 1.012 91 D CA 0.571 54.080 54.000 -0.820 0.000 0.905 91 D CB -0.292 40.353 40.800 -0.258 0.000 0.895 91 D HN 0.300 nan 8.370 nan 0.000 0.532 92 A N 0.290 122.916 122.820 -0.323 0.000 2.125 92 A HA -0.193 4.132 4.320 0.008 0.000 0.219 92 A C 2.074 179.513 177.584 -0.242 0.000 1.156 92 A CA 0.927 52.841 52.037 -0.205 0.000 0.671 92 A CB -0.607 18.315 19.000 -0.130 0.000 0.794 92 A HN 0.290 nan 8.150 nan 0.000 0.459 93 Q N -0.571 118.997 119.800 -0.387 0.000 2.436 93 Q HA 0.058 4.403 4.340 0.008 0.000 0.209 93 Q C -0.124 175.700 176.000 -0.294 0.000 0.965 93 Q CA 0.136 55.744 55.803 -0.324 0.000 0.910 93 Q CB 0.009 28.516 28.738 -0.384 0.000 0.980 93 Q HN 0.416 nan 8.270 nan 0.000 0.491 94 V N 2.085 121.772 119.914 -0.378 0.000 2.439 94 V HA -0.021 4.104 4.120 0.008 0.000 0.271 94 V C 0.893 176.969 176.094 -0.031 0.000 1.040 94 V CA 0.218 62.377 62.300 -0.234 0.000 1.002 94 V CB 1.063 32.698 31.823 -0.313 0.000 1.000 94 V HN 0.193 nan 8.190 nan 0.000 0.477 95 V N 0.354 120.280 119.914 0.020 0.000 3.528 95 V HA 0.500 4.625 4.120 0.008 0.000 0.294 95 V C 0.178 176.326 176.094 0.090 0.000 1.404 95 V CA 0.186 62.515 62.300 0.047 0.000 1.065 95 V CB 0.496 32.331 31.823 0.018 0.000 0.904 95 V HN 0.789 nan 8.190 nan 0.000 0.435 96 D N 0.552 121.038 120.400 0.143 0.000 2.614 96 D HA 0.290 4.935 4.640 0.008 0.000 0.203 96 D C -1.563 174.889 176.300 0.255 0.000 1.312 96 D CA -0.208 53.875 54.000 0.139 0.000 0.889 96 D CB 1.864 42.716 40.800 0.087 0.000 1.615 96 D HN 0.466 nan 8.370 nan 0.000 0.567 97 Y N 1.150 121.524 120.300 0.123 0.000 2.553 97 Y HA 0.784 5.342 4.550 0.014 0.000 0.347 97 Y C -1.259 174.711 175.900 0.116 0.000 1.019 97 Y CA -1.095 57.110 58.100 0.175 0.000 1.032 97 Y CB 1.693 40.340 38.460 0.312 0.000 1.284 97 Y HN 0.309 nan 8.280 nan 0.000 0.466 98 R N 2.568 123.183 120.500 0.192 0.000 2.621 98 R HA 0.782 5.127 4.340 0.008 0.000 0.284 98 R C -2.353 174.033 176.300 0.144 0.000 0.998 98 R CA -0.870 55.261 56.100 0.051 0.000 0.895 98 R CB 2.372 32.701 30.300 0.048 0.000 1.195 98 R HN 0.750 nan 8.270 nan 0.000 0.450 99 V N 4.335 124.299 119.914 0.084 0.000 2.487 99 V HA 0.529 4.654 4.120 0.008 0.000 0.298 99 V C -0.758 175.360 176.094 0.041 0.000 1.028 99 V CA -0.760 61.594 62.300 0.089 0.000 0.860 99 V CB 1.852 33.733 31.823 0.097 0.000 0.991 99 V HN 0.490 nan 8.190 nan 0.000 0.427 100 V N 4.062 123.998 119.914 0.037 0.000 2.525 100 V HA 0.409 4.534 4.120 0.008 0.000 0.299 100 V C -0.000 176.088 176.094 -0.009 0.000 1.034 100 V CA -1.027 61.278 62.300 0.009 0.000 0.863 100 V CB 1.859 33.684 31.823 0.003 0.000 0.999 100 V HN 0.860 nan 8.190 nan 0.000 0.423 101 K N 5.204 125.598 120.400 -0.010 0.000 2.379 101 K HA 0.430 4.755 4.320 0.008 0.000 0.284 101 K C -0.613 175.942 176.600 -0.075 0.000 1.044 101 K CA -0.179 56.097 56.287 -0.020 0.000 0.974 101 K CB 0.444 32.943 32.500 -0.002 0.000 0.962 101 K HN 0.507 nan 8.250 nan 0.000 0.474 102 M N 4.053 123.568 119.600 -0.143 0.000 2.761 102 M HA 0.415 4.900 4.480 0.008 0.000 0.305 102 M C -2.311 173.916 176.300 -0.121 0.000 1.235 102 M CA -2.750 52.413 55.300 -0.228 0.000 0.850 102 M CB 0.882 33.064 32.600 -0.697 0.000 1.744 102 M HN 0.387 nan 8.290 nan 0.000 0.480 103 P HA 0.124 nan 4.420 nan 0.000 0.269 103 P C -0.448 176.864 177.300 0.020 0.000 1.215 103 P CA -0.424 62.675 63.100 -0.001 0.000 0.780 103 P CB 0.291 32.008 31.700 0.028 0.000 0.898 104 V N 2.909 122.816 119.914 -0.010 0.000 2.599 104 V HA 0.079 4.204 4.120 0.008 0.000 0.300 104 V C 0.588 176.675 176.094 -0.011 0.000 1.034 104 V CA 1.066 63.344 62.300 -0.037 0.000 1.115 104 V CB -0.084 31.706 31.823 -0.056 0.000 0.934 104 V HN 0.603 nan 8.190 nan 0.000 0.485 105 T N 5.313 119.851 114.554 -0.026 0.000 2.893 105 T HA 0.316 4.671 4.350 0.008 0.000 0.293 105 T C -0.265 174.398 174.700 -0.063 0.000 1.027 105 T CA -0.814 61.274 62.100 -0.020 0.000 0.988 105 T CB 1.490 70.365 68.868 0.012 0.000 1.043 105 T HN 0.687 nan 8.240 nan 0.000 0.461 106 K N 1.226 121.596 120.400 -0.050 0.000 2.472 106 K HA 0.293 4.618 4.320 0.008 0.000 0.280 106 K C 1.391 177.954 176.600 -0.061 0.000 1.028 106 K CA 1.511 57.762 56.287 -0.059 0.000 1.045 106 K CB -0.343 32.135 32.500 -0.037 0.000 0.902 106 K HN 0.910 nan 8.250 nan 0.000 0.478 107 G N 2.485 111.228 108.800 -0.094 0.000 2.284 107 G HA2 -0.244 3.721 3.960 0.008 0.000 0.247 107 G HA3 -0.244 3.721 3.960 0.008 0.000 0.247 107 G C 0.526 175.361 174.900 -0.108 0.000 1.012 107 G CA -0.000 45.056 45.100 -0.073 0.000 0.618 107 G HN 1.530 nan 8.290 nan 0.000 0.521 108 G N -1.093 107.615 108.800 -0.154 0.000 2.733 108 G HA2 0.299 4.264 3.960 0.008 0.000 0.686 108 G HA3 0.299 4.264 3.960 0.008 0.000 0.686 108 G C -0.580 174.437 174.900 0.195 0.000 1.373 108 G CA 0.673 45.668 45.100 -0.176 0.000 0.838 108 G HN 1.480 nan 8.290 nan 0.000 0.588 109 R N -0.116 120.611 120.500 0.377 0.000 2.663 109 R HA 0.605 4.950 4.340 0.008 0.000 0.267 109 R C -1.127 175.440 176.300 0.444 0.000 1.038 109 R CA -1.043 55.263 56.100 0.343 0.000 0.886 109 R CB 1.133 31.504 30.300 0.118 0.000 1.249 109 R HN 0.649 nan 8.270 nan 0.000 0.463 110 L N 2.706 124.108 121.223 0.298 0.000 2.329 110 L HA 0.498 4.843 4.340 0.008 0.000 0.279 110 L C -0.339 176.633 176.870 0.170 0.000 1.014 110 L CA -0.874 54.110 54.840 0.239 0.000 0.814 110 L CB 1.898 44.032 42.059 0.126 0.000 1.257 110 L HN 0.469 nan 8.230 nan 0.000 0.424 111 E N 3.966 124.288 120.200 0.204 0.000 2.129 111 E HA 0.486 4.841 4.350 0.008 0.000 0.268 111 E C -1.193 175.468 176.600 0.102 0.000 0.900 111 E CA -0.789 55.687 56.400 0.127 0.000 0.755 111 E CB 2.587 32.384 29.700 0.162 0.000 1.117 111 E HN 0.217 nan 8.360 nan 0.000 0.410 112 L N 1.912 123.160 121.223 0.042 0.000 2.334 112 L HA 0.465 4.810 4.340 0.008 0.000 0.276 112 L C 0.276 177.164 176.870 0.030 0.000 1.014 112 L CA -0.364 54.491 54.840 0.026 0.000 0.815 112 L CB 1.812 43.832 42.059 -0.065 0.000 1.268 112 L HN 0.303 nan 8.230 nan 0.000 0.428 113 T N 3.671 118.268 114.554 0.072 0.000 2.841 113 T HA 0.752 5.107 4.350 0.008 0.000 0.285 113 T C -0.611 174.176 174.700 0.145 0.000 0.991 113 T CA -0.208 61.948 62.100 0.094 0.000 0.966 113 T CB 1.191 70.114 68.868 0.092 0.000 0.962 113 T HN 0.185 nan 8.240 nan 0.000 0.438 114 I N 2.422 123.119 120.570 0.210 0.000 2.465 114 I HA 0.464 4.639 4.170 0.008 0.000 0.291 114 I C 0.062 176.382 176.117 0.339 0.000 1.014 114 I CA -0.342 61.154 61.300 0.328 0.000 1.093 114 I CB 2.343 40.635 38.000 0.487 0.000 1.267 114 I HN 0.506 nan 8.210 nan 0.000 0.431 115 T N 4.589 119.298 114.554 0.258 0.000 2.824 115 T HA 0.362 4.717 4.350 0.008 0.000 0.282 115 T C -0.451 174.357 174.700 0.180 0.000 0.993 115 T CA -0.810 61.398 62.100 0.179 0.000 0.967 115 T CB 1.178 70.112 68.868 0.110 0.000 0.960 115 T HN 0.441 nan 8.240 nan 0.000 0.441 116 E N 2.921 123.218 120.200 0.161 0.000 2.360 116 E HA 0.238 4.593 4.350 0.008 0.000 0.269 116 E C -0.275 176.370 176.600 0.075 0.000 1.022 116 E CA -0.302 56.174 56.400 0.126 0.000 0.887 116 E CB 0.516 30.288 29.700 0.119 0.000 0.990 116 E HN 0.267 nan 8.360 nan 0.000 0.426 117 M N 1.918 121.553 119.600 0.058 0.000 2.336 117 M HA 0.446 4.931 4.480 0.008 0.000 0.342 117 M C 0.248 176.563 176.300 0.025 0.000 1.128 117 M CA -0.429 54.895 55.300 0.040 0.000 1.016 117 M CB 1.522 34.144 32.600 0.036 0.000 1.665 117 M HN 0.652 nan 8.290 nan 0.000 0.445 118 G N 0.000 108.812 108.800 0.021 0.000 5.446 118 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 118 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 118 G CA 0.000 45.108 45.100 0.013 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925