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 2ia9_1_F DATA FIRST_RESID -2 DATA SEQUENCE SNAXEVTDVR LRRVNTDGRX RAIASITLDH EFVVHDIRVI DGNNGLFVAX DATA SEQUENCE PSKRXXXXXX RDITHPINSS TRGKIQDAVL NEYHRLGDTE ALEFEE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.594 174.600 -0.009 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 -2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 -1 N N 0.303 118.999 118.700 -0.006 0.000 2.171 -1 N HA 0.358 5.099 4.740 0.001 0.000 0.184 -1 N C 0.485 175.986 175.510 -0.014 0.000 1.021 -1 N CA 1.586 54.630 53.050 -0.010 0.000 0.854 -1 N CB -0.069 38.415 38.487 -0.006 0.000 0.994 -1 N HN 0.849 nan 8.380 nan 0.000 0.426 3 V N 4.616 124.503 119.914 -0.044 0.000 2.434 3 V HA -0.015 4.105 4.120 0.001 0.000 0.281 3 V C 1.201 177.239 176.094 -0.092 0.000 1.005 3 V CA 1.096 63.366 62.300 -0.050 0.000 1.089 3 V CB 0.774 32.582 31.823 -0.026 0.000 0.978 3 V HN 0.843 nan 8.190 nan 0.000 0.474 4 T N 3.114 117.578 114.554 -0.150 0.000 3.014 4 T HA 0.021 4.371 4.350 0.001 0.000 0.263 4 T C 0.379 174.989 174.700 -0.150 0.000 1.078 4 T CA 0.943 62.884 62.100 -0.266 0.000 1.135 4 T CB -0.031 68.521 68.868 -0.526 0.000 0.895 4 T HN 0.819 nan 8.240 nan 0.000 0.480 5 D N -0.637 119.710 120.400 -0.089 0.000 2.717 5 D HA 0.389 5.029 4.640 0.001 0.000 0.223 5 D C -1.710 174.573 176.300 -0.028 0.000 1.240 5 D CA -0.405 53.568 54.000 -0.045 0.000 0.801 5 D CB 1.864 42.644 40.800 -0.034 0.000 1.556 5 D HN -0.157 nan 8.370 nan 0.000 0.462 6 V N 3.656 123.564 119.914 -0.011 0.000 2.409 6 V HA 0.524 4.644 4.120 0.001 0.000 0.290 6 V C -0.221 175.878 176.094 0.009 0.000 1.017 6 V CA -0.696 61.603 62.300 -0.002 0.000 0.841 6 V CB 1.418 33.244 31.823 0.006 0.000 1.003 6 V HN 0.408 nan 8.190 nan 0.000 0.426 7 R N 4.817 125.323 120.500 0.011 0.000 2.295 7 R HA 0.758 5.098 4.340 0.001 0.000 0.324 7 R C -1.033 175.285 176.300 0.030 0.000 0.968 7 R CA -0.521 55.592 56.100 0.022 0.000 0.837 7 R CB 2.109 32.424 30.300 0.024 0.000 1.133 7 R HN 0.619 nan 8.270 nan 0.000 0.450 8 L N 2.212 123.456 121.223 0.036 0.000 2.401 8 L HA 0.552 4.893 4.340 0.001 0.000 0.266 8 L C -1.052 175.850 176.870 0.052 0.000 0.991 8 L CA -0.823 54.044 54.840 0.046 0.000 0.818 8 L CB 2.182 44.279 42.059 0.064 0.000 1.321 8 L HN 0.556 nan 8.230 nan 0.000 0.413 9 R N 4.390 124.921 120.500 0.051 0.000 2.439 9 R HA 0.481 4.822 4.340 0.001 0.000 0.310 9 R C -0.796 175.548 176.300 0.072 0.000 0.955 9 R CA -0.688 55.443 56.100 0.051 0.000 0.853 9 R CB 1.332 31.652 30.300 0.033 0.000 1.171 9 R HN 0.706 nan 8.270 nan 0.000 0.449 10 R N 2.189 122.746 120.500 0.096 0.000 2.594 10 R HA 0.286 4.627 4.340 0.001 0.000 0.272 10 R C -0.744 175.605 176.300 0.082 0.000 1.074 10 R CA -0.132 56.052 56.100 0.140 0.000 1.105 10 R CB 1.195 31.570 30.300 0.125 0.000 1.008 10 R HN 0.297 nan 8.270 nan 0.000 0.472 11 V N 2.527 122.489 119.914 0.080 0.000 2.532 11 V HA 0.181 4.302 4.120 0.001 0.000 0.294 11 V C -0.518 175.598 176.094 0.037 0.000 1.036 11 V CA -0.941 61.382 62.300 0.039 0.000 0.876 11 V CB 1.557 33.388 31.823 0.013 0.000 1.012 11 V HN 0.798 nan 8.190 nan 0.000 0.432 12 N N 2.363 121.080 118.700 0.028 0.000 2.470 12 N HA 0.587 5.328 4.740 0.001 0.000 0.268 12 N C -0.162 175.353 175.510 0.008 0.000 1.136 12 N CA 0.256 53.318 53.050 0.019 0.000 0.961 12 N CB 1.178 39.671 38.487 0.010 0.000 1.067 12 N HN 0.792 nan 8.380 nan 0.000 0.468 13 T N 0.325 114.882 114.554 0.005 0.000 2.739 13 T HA 0.179 4.529 4.350 0.001 0.000 0.303 13 T C -1.888 172.811 174.700 -0.002 0.000 1.389 13 T CA -0.767 61.332 62.100 -0.002 0.000 1.001 13 T CB 1.008 69.872 68.868 -0.007 0.000 1.436 13 T HN 0.254 nan 8.240 nan 0.000 0.500 14 D N 1.394 121.792 120.400 -0.004 0.000 2.930 14 D HA 0.542 5.183 4.640 0.001 0.000 0.304 14 D C 0.262 176.560 176.300 -0.004 0.000 1.298 14 D CA 0.054 54.052 54.000 -0.003 0.000 0.949 14 D CB 0.584 41.383 40.800 -0.002 0.000 1.013 14 D HN 0.785 nan 8.370 nan 0.000 0.510 15 G N -0.026 108.770 108.800 -0.007 0.000 2.606 15 G HA2 0.426 4.387 3.960 0.001 0.000 0.300 15 G HA3 0.426 4.387 3.960 0.001 0.000 0.300 15 G C -0.504 174.385 174.900 -0.018 0.000 1.360 15 G CA -0.930 44.164 45.100 -0.010 0.000 0.783 15 G HN 0.057 nan 8.290 nan 0.000 0.484 19 A N 1.820 124.534 122.820 -0.175 0.000 2.520 19 A HA 0.704 5.024 4.320 0.001 0.000 0.298 19 A C -0.652 176.875 177.584 -0.095 0.000 1.051 19 A CA -0.777 51.205 52.037 -0.092 0.000 0.690 19 A CB 1.364 20.308 19.000 -0.093 0.000 1.281 19 A HN 0.248 nan 8.150 nan 0.000 0.402 20 I N -0.304 120.244 120.570 -0.038 0.000 2.392 20 I HA 0.927 5.098 4.170 0.001 0.000 0.295 20 I C -0.015 176.099 176.117 -0.004 0.000 0.985 20 I CA -0.542 60.742 61.300 -0.027 0.000 1.221 20 I CB 1.878 39.871 38.000 -0.012 0.000 1.366 20 I HN 0.897 nan 8.210 nan 0.000 0.467 21 A N 3.913 126.734 122.820 0.001 0.000 2.569 21 A HA 0.868 5.189 4.320 0.001 0.000 0.290 21 A C -0.896 176.709 177.584 0.036 0.000 1.136 21 A CA -0.693 51.355 52.037 0.017 0.000 0.710 21 A CB 1.816 20.817 19.000 0.002 0.000 1.303 21 A HN 0.713 nan 8.150 nan 0.000 0.413 22 S N 0.457 116.178 115.700 0.036 0.000 2.532 22 S HA 0.651 5.121 4.470 0.001 0.000 0.299 22 S C -0.220 174.364 174.600 -0.026 0.000 1.105 22 S CA -0.453 57.753 58.200 0.011 0.000 1.018 22 S CB 1.004 64.231 63.200 0.044 0.000 1.021 22 S HN 0.855 nan 8.310 nan 0.000 0.483 23 I N 0.019 120.561 120.570 -0.047 0.000 2.793 23 I HA 0.732 4.902 4.170 0.001 0.000 0.313 23 I C -0.611 175.464 176.117 -0.070 0.000 0.998 23 I CA -0.509 60.766 61.300 -0.042 0.000 1.140 23 I CB 1.745 39.734 38.000 -0.017 0.000 1.327 23 I HN 0.330 nan 8.210 nan 0.000 0.491 24 T N 5.539 120.062 114.554 -0.053 0.000 2.792 24 T HA 0.550 4.901 4.350 0.001 0.000 0.280 24 T C -0.228 174.457 174.700 -0.024 0.000 0.990 24 T CA -0.450 61.622 62.100 -0.046 0.000 0.960 24 T CB 1.275 70.110 68.868 -0.054 0.000 0.939 24 T HN 0.380 nan 8.240 nan 0.000 0.439 25 L N 3.131 124.380 121.223 0.043 0.000 2.289 25 L HA 0.392 4.733 4.340 0.001 0.000 0.285 25 L C 0.128 177.017 176.870 0.032 0.000 1.049 25 L CA -0.668 54.194 54.840 0.036 0.000 0.804 25 L CB 0.559 42.667 42.059 0.082 0.000 1.195 25 L HN 0.666 nan 8.230 nan 0.000 0.428 26 D N 1.827 122.209 120.400 -0.031 0.000 2.837 26 D HA -0.244 4.396 4.640 0.001 0.000 0.230 26 D C 0.521 176.893 176.300 0.120 0.000 1.152 26 D CA 1.225 55.240 54.000 0.024 0.000 0.736 26 D CB -1.180 39.660 40.800 0.066 0.000 1.084 26 D HN 0.944 nan 8.370 nan 0.000 0.429 27 H N -2.689 116.401 119.070 0.033 0.000 3.366 27 H HA -0.229 4.327 4.556 0.001 0.000 0.233 27 H C 1.328 176.675 175.328 0.031 0.000 1.102 27 H CA 1.841 57.904 56.048 0.025 0.000 1.184 27 H CB -1.008 28.765 29.762 0.019 0.000 1.216 27 H HN 0.494 nan 8.280 nan 0.000 0.317 28 E N -1.597 118.686 120.200 0.137 0.000 2.502 28 E HA 0.205 4.555 4.350 0.001 0.000 0.206 28 E C -0.299 176.385 176.600 0.140 0.000 0.821 28 E CA -0.081 56.397 56.400 0.130 0.000 1.354 28 E CB 0.848 30.633 29.700 0.140 0.000 1.336 28 E HN 0.144 nan 8.360 nan 0.000 0.675 29 F N 1.863 121.803 119.950 -0.017 0.000 2.458 29 F HA 0.408 4.936 4.527 0.000 0.000 0.336 29 F C -0.691 175.067 175.800 -0.070 0.000 1.114 29 F CA -0.845 57.133 58.000 -0.036 0.000 0.987 29 F CB 1.226 40.208 39.000 -0.031 0.000 1.130 29 F HN -0.353 nan 8.300 nan 0.000 0.458 30 V N 6.395 125.965 119.914 -0.574 0.000 2.483 30 V HA 0.473 4.593 4.120 0.001 0.000 0.295 30 V C -0.799 174.979 176.094 -0.528 0.000 1.035 30 V CA -0.722 61.302 62.300 -0.460 0.000 0.896 30 V CB 1.780 33.308 31.823 -0.491 0.000 0.986 30 V HN 0.530 nan 8.190 nan 0.000 0.447 31 V N 5.022 124.756 119.914 -0.299 0.000 2.378 31 V HA 0.452 4.572 4.120 0.001 0.000 0.288 31 V C -0.129 175.838 176.094 -0.213 0.000 1.016 31 V CA -0.806 61.383 62.300 -0.185 0.000 0.840 31 V CB 1.038 32.863 31.823 0.004 0.000 0.994 31 V HN 0.802 nan 8.190 nan 0.000 0.431 32 H N 2.903 121.949 119.070 -0.041 0.000 2.509 32 H HA 0.302 4.858 4.556 0.001 0.000 0.359 32 H C 0.367 175.688 175.328 -0.013 0.000 1.253 32 H CA 0.019 56.049 56.048 -0.030 0.000 1.373 32 H CB 1.072 30.811 29.762 -0.039 0.000 1.555 32 H HN 0.744 nan 8.280 nan 0.000 0.586 33 D N -0.325 120.160 120.400 0.143 0.000 3.041 33 D HA -0.160 4.480 4.640 0.001 0.000 0.220 33 D C 0.112 176.435 176.300 0.038 0.000 1.157 33 D CA 0.489 54.528 54.000 0.065 0.000 0.876 33 D CB -1.225 39.610 40.800 0.058 0.000 1.107 33 D HN 0.336 nan 8.370 nan 0.000 0.422 34 I N -0.199 120.390 120.570 0.031 0.000 2.634 34 I HA 0.160 4.330 4.170 0.001 0.000 0.284 34 I C 1.024 177.124 176.117 -0.027 0.000 1.124 34 I CA 0.298 61.602 61.300 0.007 0.000 1.417 34 I CB 0.428 38.429 38.000 0.002 0.000 1.396 34 I HN -0.215 nan 8.210 nan 0.000 0.571 35 R N 3.418 123.885 120.500 -0.055 0.000 2.494 35 R HA 0.509 4.849 4.340 0.001 0.000 0.305 35 R C -1.054 175.119 176.300 -0.211 0.000 0.959 35 R CA -0.585 55.445 56.100 -0.117 0.000 0.864 35 R CB 2.134 32.371 30.300 -0.106 0.000 1.159 35 R HN 0.410 nan 8.270 nan 0.000 0.446 36 V N 5.648 125.392 119.914 -0.282 0.000 2.385 36 V HA 0.374 4.495 4.120 0.001 0.000 0.269 36 V C 0.028 175.827 176.094 -0.492 0.000 1.043 36 V CA -0.221 61.816 62.300 -0.438 0.000 0.906 36 V CB 0.686 32.131 31.823 -0.631 0.000 0.995 36 V HN 0.618 nan 8.190 nan 0.000 0.467 37 I N 3.764 123.944 120.570 -0.650 0.000 2.466 37 I HA 0.364 4.534 4.170 0.001 0.000 0.289 37 I C -0.589 175.177 176.117 -0.585 0.000 1.026 37 I CA -0.564 60.331 61.300 -0.674 0.000 1.078 37 I CB 2.178 39.637 38.000 -0.901 0.000 1.249 37 I HN 0.482 nan 8.210 nan 0.000 0.429 38 D N 5.038 125.268 120.400 -0.283 0.000 2.316 38 D HA 0.578 5.219 4.640 0.001 0.000 0.245 38 D C -0.212 176.083 176.300 -0.010 0.000 1.171 38 D CA 0.169 54.106 54.000 -0.104 0.000 0.856 38 D CB 1.198 41.975 40.800 -0.039 0.000 1.090 38 D HN 0.712 nan 8.370 nan 0.000 0.476 39 G N 3.023 111.897 108.800 0.123 0.000 2.659 39 G HA2 0.243 4.203 3.960 0.001 0.000 0.291 39 G HA3 0.243 4.203 3.960 0.001 0.000 0.291 39 G C -0.274 174.732 174.900 0.177 0.000 1.379 39 G CA -0.846 44.368 45.100 0.190 0.000 1.254 39 G HN 0.499 nan 8.290 nan 0.000 0.590 40 N N 0.531 119.290 118.700 0.100 0.000 2.708 40 N HA -0.223 4.518 4.740 0.001 0.000 0.249 40 N C 0.531 176.075 175.510 0.057 0.000 1.097 40 N CA 1.784 54.873 53.050 0.065 0.000 0.710 40 N CB -0.615 37.900 38.487 0.047 0.000 1.032 40 N HN 0.891 nan 8.380 nan 0.000 0.551 41 N N -1.912 116.832 118.700 0.074 0.000 3.613 41 N HA 0.088 4.828 4.740 0.001 0.000 0.132 41 N C -0.170 175.394 175.510 0.090 0.000 0.979 41 N CA 0.459 53.548 53.050 0.065 0.000 3.089 41 N CB -0.284 38.229 38.487 0.045 0.000 1.173 41 N HN 0.551 nan 8.380 nan 0.000 0.812 42 G N 0.578 109.438 108.800 0.100 0.000 2.757 42 G HA2 -0.209 3.752 3.960 0.001 0.000 0.638 42 G HA3 -0.209 3.752 3.960 0.001 0.000 0.638 42 G C -0.527 174.455 174.900 0.138 0.000 1.344 42 G CA -0.511 44.653 45.100 0.106 0.000 0.855 42 G HN 0.162 nan 8.290 nan 0.000 0.537 43 L N 0.115 121.395 121.223 0.095 0.000 2.456 43 L HA 0.616 4.956 4.340 0.001 0.000 0.272 43 L C 0.752 177.676 176.870 0.090 0.000 1.189 43 L CA -0.225 54.616 54.840 0.001 0.000 0.846 43 L CB 0.175 42.190 42.059 -0.074 0.000 1.111 43 L HN 0.703 nan 8.230 nan 0.000 0.475 44 F N 0.117 120.034 119.950 -0.054 0.000 2.588 44 F HA 0.762 5.289 4.527 -0.000 0.000 0.314 44 F C -0.766 174.990 175.800 -0.074 0.000 1.069 44 F CA -1.331 56.640 58.000 -0.048 0.000 0.931 44 F CB 1.052 40.035 39.000 -0.028 0.000 1.260 44 F HN -0.011 nan 8.300 nan 0.000 0.465 45 V N 2.741 122.709 119.914 0.089 0.000 2.465 45 V HA 0.733 4.853 4.120 0.001 0.000 0.279 45 V C 0.397 176.583 176.094 0.153 0.000 1.045 45 V CA 0.039 62.341 62.300 0.002 0.000 0.938 45 V CB 0.462 32.290 31.823 0.008 0.000 0.986 45 V HN 1.165 nan 8.190 nan 0.000 0.467 49 S N -0.028 115.699 115.700 0.044 0.000 2.618 49 S HA 0.895 5.365 4.470 0.001 0.000 0.277 49 S C -1.151 173.468 174.600 0.031 0.000 1.138 49 S CA -0.879 57.344 58.200 0.039 0.000 0.844 49 S CB 2.817 66.038 63.200 0.034 0.000 1.127 49 S HN 0.534 nan 8.310 nan 0.000 0.474 50 K N 1.302 121.718 120.400 0.027 0.000 2.318 50 K HA 0.626 4.946 4.320 0.001 0.000 0.249 50 K C -0.037 176.573 176.600 0.016 0.000 0.942 50 K CA -0.719 55.582 56.287 0.022 0.000 0.808 50 K CB 1.322 33.837 32.500 0.025 0.000 1.189 50 K HN 1.002 nan 8.250 nan 0.000 0.428 59 D N 1.938 122.341 120.400 0.006 0.000 2.493 59 D HA 0.115 4.756 4.640 0.001 0.000 0.240 59 D C 0.852 177.202 176.300 0.082 0.000 1.142 59 D CA 0.093 54.123 54.000 0.050 0.000 0.872 59 D CB 0.687 41.526 40.800 0.065 0.000 1.173 59 D HN 0.604 nan 8.370 nan 0.000 0.467 60 I N 0.636 121.254 120.570 0.080 0.000 2.617 60 I HA -0.118 4.053 4.170 0.001 0.000 0.256 60 I C 1.191 177.367 176.117 0.099 0.000 1.167 60 I CA 0.989 62.338 61.300 0.082 0.000 1.469 60 I CB 0.316 38.359 38.000 0.071 0.000 1.098 60 I HN 0.238 nan 8.210 nan 0.000 0.436 61 T N 0.784 115.407 114.554 0.114 0.000 2.971 61 T HA 0.336 4.687 4.350 0.001 0.000 0.304 61 T C -1.372 173.418 174.700 0.150 0.000 1.038 61 T CA -0.484 61.678 62.100 0.104 0.000 1.007 61 T CB 0.583 69.513 68.868 0.102 0.000 1.055 61 T HN 0.330 nan 8.240 nan 0.000 0.451 62 H N 3.558 122.640 119.070 0.019 0.000 3.026 62 H HA 0.526 5.083 4.556 0.000 0.000 0.352 62 H C -3.122 172.208 175.328 0.003 0.000 1.090 62 H CA -1.755 54.301 56.048 0.013 0.000 1.268 62 H CB 1.232 31.000 29.762 0.011 0.000 1.816 62 H HN 0.398 nan 8.280 nan 0.000 0.518 63 P HA 0.161 nan 4.420 nan 0.000 0.268 63 P C 1.318 178.631 177.300 0.022 0.000 1.204 63 P CA -0.380 62.720 63.100 0.000 0.000 0.768 63 P CB 1.406 33.138 31.700 0.052 0.000 0.842 64 I N 0.910 121.443 120.570 -0.062 0.000 2.110 64 I HA -0.159 4.011 4.170 0.001 0.000 0.236 64 I C 1.261 177.410 176.117 0.053 0.000 1.068 64 I CA 1.204 62.491 61.300 -0.022 0.000 1.333 64 I CB -0.385 37.583 38.000 -0.052 0.000 1.054 64 I HN 0.517 nan 8.210 nan 0.000 0.402 65 N N 0.135 118.850 118.700 0.026 0.000 2.482 65 N HA 0.087 4.827 4.740 0.001 0.000 0.279 65 N C 0.611 176.140 175.510 0.032 0.000 1.182 65 N CA 0.051 53.118 53.050 0.028 0.000 0.969 65 N CB 1.275 39.769 38.487 0.013 0.000 1.201 65 N HN 0.033 nan 8.380 nan 0.000 0.523 66 S N -0.902 114.814 115.700 0.025 0.000 2.561 66 S HA -0.142 4.328 4.470 0.001 0.000 0.225 66 S C 1.829 176.440 174.600 0.019 0.000 0.977 66 S CA 0.547 58.760 58.200 0.023 0.000 0.926 66 S CB -0.268 62.941 63.200 0.015 0.000 0.769 66 S HN 0.658 nan 8.310 nan 0.000 0.533 67 S N 2.759 118.469 115.700 0.015 0.000 2.343 67 S HA -0.178 4.293 4.470 0.001 0.000 0.219 67 S C 2.243 176.851 174.600 0.013 0.000 1.033 67 S CA 2.247 60.454 58.200 0.012 0.000 1.014 67 S CB -1.409 61.796 63.200 0.008 0.000 0.915 67 S HN 0.833 nan 8.310 nan 0.000 0.435 68 T N -0.215 114.345 114.554 0.010 0.000 2.904 68 T HA -0.004 4.347 4.350 0.001 0.000 0.267 68 T C 1.998 176.708 174.700 0.017 0.000 1.059 68 T CA 1.266 63.371 62.100 0.008 0.000 1.137 68 T CB -0.567 68.299 68.868 -0.003 0.000 0.879 68 T HN 0.537 nan 8.240 nan 0.000 0.467 69 R N 1.209 121.724 120.500 0.026 0.000 2.105 69 R HA -0.011 4.330 4.340 0.001 0.000 0.239 69 R C 2.586 178.907 176.300 0.034 0.000 1.135 69 R CA 1.805 57.927 56.100 0.037 0.000 0.967 69 R CB -1.210 29.117 30.300 0.046 0.000 0.861 69 R HN 0.511 nan 8.270 nan 0.000 0.442 70 G N 1.831 110.648 108.800 0.028 0.000 2.679 70 G HA2 -0.413 3.548 3.960 0.001 0.000 0.217 70 G HA3 -0.413 3.548 3.960 0.001 0.000 0.217 70 G C 1.228 176.144 174.900 0.027 0.000 1.267 70 G CA 1.509 46.626 45.100 0.028 0.000 0.799 70 G HN 0.566 nan 8.290 nan 0.000 0.606 71 K N 0.371 120.784 120.400 0.021 0.000 2.063 71 K HA -0.033 4.287 4.320 0.001 0.000 0.208 71 K C 2.491 179.101 176.600 0.018 0.000 1.048 71 K CA 1.629 57.926 56.287 0.018 0.000 0.928 71 K CB -0.472 32.035 32.500 0.011 0.000 0.713 71 K HN 0.407 nan 8.250 nan 0.000 0.442 72 I N 1.680 122.261 120.570 0.018 0.000 2.127 72 I HA -0.286 3.885 4.170 0.001 0.000 0.241 72 I C 3.111 179.242 176.117 0.022 0.000 1.075 72 I CA 1.594 62.906 61.300 0.019 0.000 1.334 72 I CB -0.420 37.594 38.000 0.024 0.000 1.040 72 I HN 0.371 nan 8.210 nan 0.000 0.405 73 Q N 0.610 120.428 119.800 0.031 0.000 2.061 73 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 73 Q C 1.783 177.801 176.000 0.030 0.000 0.984 73 Q CA 2.342 58.166 55.803 0.035 0.000 0.846 73 Q CB -0.090 28.679 28.738 0.052 0.000 0.902 73 Q HN 0.510 nan 8.270 nan 0.000 0.421 74 D N -0.037 120.385 120.400 0.036 0.000 2.087 74 D HA -0.178 4.462 4.640 0.001 0.000 0.192 74 D C 1.726 178.049 176.300 0.037 0.000 0.993 74 D CA 1.797 55.823 54.000 0.043 0.000 0.828 74 D CB -0.216 40.608 40.800 0.040 0.000 0.968 74 D HN 0.370 nan 8.370 nan 0.000 0.448 75 A N 0.121 122.957 122.820 0.026 0.000 1.940 75 A HA -0.177 4.144 4.320 0.001 0.000 0.219 75 A C 2.356 179.951 177.584 0.019 0.000 1.176 75 A CA 1.445 53.495 52.037 0.021 0.000 0.631 75 A CB -0.733 18.274 19.000 0.011 0.000 0.814 75 A HN 0.173 nan 8.150 nan 0.000 0.446 76 V N -0.613 119.307 119.914 0.010 0.000 2.346 76 V HA -0.147 3.974 4.120 0.001 0.000 0.244 76 V C 2.430 178.521 176.094 -0.005 0.000 1.037 76 V CA 1.420 63.719 62.300 -0.001 0.000 1.029 76 V CB -0.763 31.047 31.823 -0.021 0.000 0.663 76 V HN 0.439 nan 8.190 nan 0.000 0.454 77 L N 0.811 122.021 121.223 -0.021 0.000 1.989 77 L HA -0.174 4.167 4.340 0.001 0.000 0.211 77 L C 2.302 179.168 176.870 -0.007 0.000 1.071 77 L CA 1.951 56.755 54.840 -0.060 0.000 0.749 77 L CB -1.656 40.390 42.059 -0.022 0.000 0.890 77 L HN 0.352 nan 8.230 nan 0.000 0.431 78 N N -0.391 118.350 118.700 0.069 0.000 2.061 78 N HA -0.241 4.499 4.740 0.001 0.000 0.193 78 N C 1.849 177.410 175.510 0.086 0.000 1.030 78 N CA 1.374 54.489 53.050 0.108 0.000 0.856 78 N CB -0.214 38.322 38.487 0.081 0.000 1.023 78 N HN 0.345 nan 8.380 nan 0.000 0.424 79 E N -0.252 119.984 120.200 0.060 0.000 2.150 79 E HA -0.145 4.205 4.350 0.001 0.000 0.193 79 E C 1.852 178.496 176.600 0.074 0.000 0.985 79 E CA 0.866 57.300 56.400 0.056 0.000 0.814 79 E CB -0.392 29.334 29.700 0.043 0.000 0.752 79 E HN 0.576 nan 8.360 nan 0.000 0.466 80 Y N -0.184 120.065 120.300 -0.084 0.000 2.114 80 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 80 Y C 2.187 178.055 175.900 -0.054 0.000 1.143 80 Y CA 2.413 60.440 58.100 -0.121 0.000 1.135 80 Y CB -0.225 38.077 38.460 -0.264 0.000 0.980 80 Y HN 0.242 nan 8.280 nan 0.000 0.499 81 H N -1.043 118.022 119.070 -0.010 0.000 2.357 81 H HA -0.130 4.429 4.556 0.004 0.000 0.301 81 H C 2.404 177.676 175.328 -0.093 0.000 1.082 81 H CA 0.885 56.873 56.048 -0.101 0.000 1.342 81 H CB -0.029 29.740 29.762 0.011 0.000 1.389 81 H HN 0.118 nan 8.280 nan 0.000 0.511 82 R N 0.875 121.423 120.500 0.081 0.000 2.096 82 R HA -0.130 4.210 4.340 0.001 0.000 0.235 82 R C 2.012 178.311 176.300 -0.003 0.000 1.127 82 R CA 0.986 57.108 56.100 0.035 0.000 0.968 82 R CB -0.409 29.913 30.300 0.037 0.000 0.861 82 R HN 0.268 nan 8.270 nan 0.000 0.440 83 L N -0.224 120.982 121.223 -0.028 0.000 2.072 83 L HA -0.001 4.340 4.340 0.001 0.000 0.205 83 L C 2.321 179.147 176.870 -0.074 0.000 1.079 83 L CA 1.911 56.726 54.840 -0.043 0.000 0.752 83 L CB -0.932 41.103 42.059 -0.040 0.000 0.906 83 L HN 0.251 nan 8.230 nan 0.000 0.436 84 G N -1.111 107.597 108.800 -0.153 0.000 2.604 84 G HA2 -0.287 3.673 3.960 0.001 0.000 0.216 84 G HA3 -0.287 3.673 3.960 0.001 0.000 0.216 84 G C 1.268 176.133 174.900 -0.059 0.000 1.265 84 G CA 0.836 45.845 45.100 -0.151 0.000 0.804 84 G HN 0.319 nan 8.290 nan 0.000 0.579 85 D N -0.039 120.336 120.400 -0.041 0.000 2.204 85 D HA -0.166 4.474 4.640 0.001 0.000 0.189 85 D C 2.594 178.892 176.300 -0.003 0.000 1.006 85 D CA 1.973 55.963 54.000 -0.018 0.000 0.855 85 D CB -0.822 39.970 40.800 -0.013 0.000 0.946 85 D HN 0.248 nan 8.370 nan 0.000 0.448 86 T N 0.507 115.058 114.554 -0.005 0.000 2.720 86 T HA -0.172 4.178 4.350 0.001 0.000 0.268 86 T C 1.806 176.515 174.700 0.014 0.000 1.037 86 T CA 1.370 63.471 62.100 0.001 0.000 1.144 86 T CB -0.088 68.778 68.868 -0.004 0.000 0.864 86 T HN 0.264 nan 8.240 nan 0.000 0.444 87 E N 0.404 120.621 120.200 0.028 0.000 2.047 87 E HA -0.084 4.266 4.350 0.001 0.000 0.191 87 E C 2.493 179.186 176.600 0.155 0.000 0.987 87 E CA 0.906 57.358 56.400 0.087 0.000 0.799 87 E CB -0.169 29.586 29.700 0.091 0.000 0.752 87 E HN 0.450 nan 8.360 nan 0.000 0.449 88 A N 0.905 123.781 122.820 0.094 0.000 1.883 88 A HA -0.182 4.138 4.320 0.001 0.000 0.217 88 A C 1.952 179.598 177.584 0.105 0.000 1.186 88 A CA 1.273 53.368 52.037 0.095 0.000 0.624 88 A CB -0.459 18.561 19.000 0.034 0.000 0.822 88 A HN 0.257 nan 8.150 nan 0.000 0.444 89 L N -0.306 120.953 121.223 0.059 0.000 2.599 89 L HA 0.099 4.440 4.340 0.001 0.000 0.230 89 L C 1.881 178.765 176.870 0.024 0.000 1.141 89 L CA 1.046 55.909 54.840 0.038 0.000 0.877 89 L CB -0.551 41.517 42.059 0.015 0.000 1.009 89 L HN 0.452 nan 8.230 nan 0.000 0.447 90 E N -1.574 118.638 120.200 0.020 0.000 2.276 90 E HA 0.012 4.362 4.350 0.001 0.000 0.193 90 E C 1.638 178.157 176.600 -0.134 0.000 0.983 90 E CA 0.349 56.703 56.400 -0.076 0.000 0.861 90 E CB 0.093 29.706 29.700 -0.145 0.000 0.817 90 E HN 0.370 nan 8.360 nan 0.000 0.485 91 F N 1.262 121.206 119.950 -0.010 0.000 2.661 91 F HA -0.039 4.487 4.527 -0.000 0.000 0.298 91 F C 2.006 177.801 175.800 -0.008 0.000 1.137 91 F CA 0.371 58.365 58.000 -0.009 0.000 1.454 91 F CB 0.343 39.337 39.000 -0.009 0.000 1.103 91 F HN -0.082 nan 8.300 nan 0.000 0.577 92 E N 0.794 121.068 120.200 0.123 0.000 2.012 92 E HA -0.144 4.207 4.350 0.001 0.000 0.197 92 E C 0.797 177.416 176.600 0.033 0.000 1.007 92 E CA 1.216 57.656 56.400 0.065 0.000 0.816 92 E CB -0.334 29.389 29.700 0.038 0.000 0.762 92 E HN 0.417 nan 8.360 nan 0.000 0.451 93 E N 0.000 120.199 120.200 -0.002 0.000 2.725 93 E HA 0.000 4.350 4.350 0.001 0.000 0.291 93 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 93 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 93 E HN 0.000 nan 8.360 nan 0.000 0.440