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 3ohy_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.578 174.600 -0.037 0.000 1.055 4 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 4 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 5 L N 2.409 123.612 121.223 -0.034 0.000 0.735 5 L HA -0.090 4.250 4.340 0.000 0.000 0.364 5 L C 0.080 176.985 176.870 0.058 0.000 1.004 5 L CA 1.074 55.927 54.840 0.022 0.000 1.222 5 L CB -0.117 41.990 42.059 0.080 0.000 0.325 5 L HN 0.729 nan 8.230 nan 0.000 0.197 6 K N 1.589 122.018 120.400 0.048 0.000 2.603 6 K HA 0.167 4.487 4.320 0.000 0.000 0.216 6 K C 0.947 177.570 176.600 0.037 0.000 1.562 6 K CA -0.042 56.269 56.287 0.039 0.000 1.012 6 K CB 0.394 32.907 32.500 0.022 0.000 1.280 6 K HN 0.373 nan 8.250 nan 0.000 0.620 7 K N 1.146 121.571 120.400 0.041 0.000 2.244 7 K HA 0.331 4.651 4.320 0.000 0.000 0.200 7 K C 1.036 177.662 176.600 0.045 0.000 1.052 7 K CA 1.194 57.502 56.287 0.035 0.000 0.980 7 K CB 0.321 32.837 32.500 0.027 0.000 0.838 7 K HN 0.297 nan 8.250 nan 0.000 0.481 8 G N -1.566 107.276 108.800 0.071 0.000 3.107 8 G HA2 0.427 4.387 3.960 0.000 0.000 0.232 8 G HA3 0.427 4.387 3.960 0.000 0.000 0.232 8 G C -0.285 174.686 174.900 0.118 0.000 1.339 8 G CA -0.342 44.809 45.100 0.084 0.000 1.033 8 G HN -0.121 nan 8.290 nan 0.000 0.567 9 V N -0.261 119.715 119.914 0.103 0.000 3.411 9 V HA 0.145 4.265 4.120 0.000 0.000 0.287 9 V C 0.980 176.962 176.094 -0.186 0.000 1.543 9 V CA 0.656 62.962 62.300 0.010 0.000 1.028 9 V CB -0.977 30.786 31.823 -0.100 0.000 0.840 9 V HN 1.241 nan 8.190 nan 0.000 0.435 10 F N -0.561 119.387 119.950 -0.004 0.000 3.106 10 F HA -0.247 4.280 4.527 -0.000 0.000 0.281 10 F C -0.103 175.691 175.800 -0.009 0.000 0.869 10 F CA 0.544 58.542 58.000 -0.002 0.000 1.014 10 F CB -2.091 36.912 39.000 0.005 0.000 1.131 10 F HN 0.088 nan 8.300 nan 0.000 0.546 11 V N 2.556 122.256 119.914 -0.357 0.000 2.488 11 V HA 0.253 4.373 4.120 0.000 0.000 0.277 11 V C 0.491 176.476 176.094 -0.180 0.000 1.046 11 V CA -0.362 61.733 62.300 -0.342 0.000 0.986 11 V CB 0.621 32.252 31.823 -0.320 0.000 0.989 11 V HN 0.298 nan 8.190 nan 0.000 0.475 12 D N 4.612 124.901 120.400 -0.184 0.000 2.455 12 D HA 0.115 4.755 4.640 0.000 0.000 0.241 12 D C 0.498 176.617 176.300 -0.301 0.000 1.138 12 D CA 0.356 54.203 54.000 -0.254 0.000 0.877 12 D CB 0.735 41.291 40.800 -0.407 0.000 1.187 12 D HN 0.580 nan 8.370 nan 0.000 0.451 13 D N 0.682 120.949 120.400 -0.222 0.000 2.370 13 D HA -0.034 4.606 4.640 0.000 0.000 0.230 13 D C 0.747 177.018 176.300 -0.048 0.000 1.143 13 D CA 0.102 54.035 54.000 -0.112 0.000 0.834 13 D CB 0.204 40.984 40.800 -0.034 0.000 0.944 13 D HN 0.576 nan 8.370 nan 0.000 0.504 14 H N -1.096 117.980 119.070 0.010 0.000 2.592 14 H HA 0.161 4.717 4.556 -0.000 0.000 0.279 14 H C 1.245 176.581 175.328 0.013 0.000 1.089 14 H CA -0.403 55.653 56.048 0.014 0.000 1.150 14 H CB 0.659 30.439 29.762 0.030 0.000 1.575 14 H HN 0.045 nan 8.280 nan 0.000 0.547 15 L N 0.189 121.350 121.223 -0.103 0.000 2.433 15 L HA 0.068 4.408 4.340 0.000 0.000 0.200 15 L C 2.052 178.883 176.870 -0.065 0.000 1.059 15 L CA 0.362 55.164 54.840 -0.064 0.000 0.835 15 L CB -0.611 41.385 42.059 -0.104 0.000 1.076 15 L HN 0.176 nan 8.230 nan 0.000 0.481 16 L N 0.236 121.410 121.223 -0.081 0.000 2.201 16 L HA -0.116 4.224 4.340 0.000 0.000 0.212 16 L C 2.451 179.292 176.870 -0.049 0.000 1.105 16 L CA 1.364 56.163 54.840 -0.069 0.000 0.775 16 L CB -0.630 41.387 42.059 -0.070 0.000 0.913 16 L HN 0.324 nan 8.230 nan 0.000 0.440 17 E N -0.354 119.830 120.200 -0.027 0.000 2.170 17 E HA -0.196 4.154 4.350 0.000 0.000 0.191 17 E C 1.685 178.276 176.600 -0.015 0.000 0.981 17 E CA 0.490 56.883 56.400 -0.011 0.000 0.830 17 E CB 0.261 29.971 29.700 0.018 0.000 0.775 17 E HN 0.105 nan 8.360 nan 0.000 0.470 18 K N -0.288 120.103 120.400 -0.014 0.000 2.374 18 K HA 0.099 4.419 4.320 0.000 0.000 0.196 18 K C 0.482 177.038 176.600 -0.074 0.000 1.023 18 K CA 0.221 56.494 56.287 -0.025 0.000 1.103 18 K CB 0.888 33.391 32.500 0.006 0.000 0.848 18 K HN 0.001 nan 8.250 nan 0.000 0.528 19 V N 0.284 120.140 119.914 -0.097 0.000 3.398 19 V HA 0.164 4.284 4.120 0.000 0.000 0.298 19 V C 0.973 176.975 176.094 -0.152 0.000 1.496 19 V CA -0.065 62.131 62.300 -0.173 0.000 1.044 19 V CB 0.301 32.019 31.823 -0.176 0.000 0.880 19 V HN 0.122 nan 8.190 nan 0.000 0.443 20 L N 0.657 121.824 121.223 -0.094 0.000 2.556 20 L HA 0.169 4.509 4.340 0.000 0.000 0.226 20 L C 2.281 179.116 176.870 -0.057 0.000 1.089 20 L CA 0.907 55.705 54.840 -0.069 0.000 0.864 20 L CB 0.306 42.337 42.059 -0.048 0.000 1.067 20 L HN 0.499 nan 8.230 nan 0.000 0.477 21 E N -0.439 119.726 120.200 -0.059 0.000 2.447 21 E HA -0.090 4.260 4.350 0.000 0.000 0.195 21 E C 1.884 178.449 176.600 -0.057 0.000 1.028 21 E CA 0.219 56.592 56.400 -0.045 0.000 0.876 21 E CB 0.288 29.969 29.700 -0.032 0.000 0.885 21 E HN 0.217 nan 8.360 nan 0.000 0.500 22 L N 1.349 122.511 121.223 -0.101 0.000 2.529 22 L HA 0.170 4.510 4.340 0.000 0.000 0.223 22 L C 1.471 178.257 176.870 -0.139 0.000 1.113 22 L CA 0.863 55.621 54.840 -0.137 0.000 0.861 22 L CB -0.557 41.357 42.059 -0.242 0.000 1.012 22 L HN 0.254 nan 8.230 nan 0.000 0.461 23 N N 0.537 119.170 118.700 -0.112 0.000 2.467 23 N HA -0.008 4.732 4.740 0.000 0.000 0.184 23 N C 0.807 176.310 175.510 -0.011 0.000 1.106 23 N CA 0.442 53.466 53.050 -0.043 0.000 0.892 23 N CB 0.195 38.657 38.487 -0.043 0.000 0.969 23 N HN 0.172 nan 8.380 nan 0.000 0.454 24 A N 0.876 123.684 122.820 -0.020 0.000 2.981 24 A HA 0.267 4.587 4.320 0.000 0.000 0.280 24 A C 0.545 178.132 177.584 0.004 0.000 1.743 24 A CA -0.180 51.852 52.037 -0.007 0.000 1.430 24 A CB -0.716 18.277 19.000 -0.012 0.000 1.085 24 A HN 0.469 nan 8.150 nan 0.000 0.597 25 K N -0.228 120.180 120.400 0.014 0.000 3.448 25 K HA -0.170 4.150 4.320 0.000 0.000 0.292 25 K C 0.723 177.348 176.600 0.041 0.000 0.847 25 K CA 0.960 57.260 56.287 0.022 0.000 1.278 25 K CB -1.786 30.723 32.500 0.016 0.000 1.266 25 K HN 2.148 nan 8.250 nan 0.000 0.523 26 G N 1.946 110.781 108.800 0.058 0.000 2.742 26 G HA2 -0.154 3.806 3.960 0.000 0.000 0.257 26 G HA3 -0.154 3.806 3.960 0.000 0.000 0.257 26 G C -0.121 174.861 174.900 0.137 0.000 1.143 26 G CA 0.451 45.630 45.100 0.131 0.000 1.064 26 G HN 0.232 nan 8.290 nan 0.000 0.529 27 E N 0.517 120.776 120.200 0.099 0.000 4.556 27 E HA 0.427 4.777 4.350 0.000 0.000 0.530 27 E C 1.758 178.429 176.600 0.118 0.000 1.427 27 E CA 0.013 56.459 56.400 0.077 0.000 3.438 27 E CB 0.231 29.953 29.700 0.035 0.000 1.625 27 E HN 0.361 nan 8.360 nan 0.000 0.559 28 K N 0.166 120.614 120.400 0.079 0.000 2.706 28 K HA 0.056 4.376 4.320 0.000 0.000 0.290 28 K C 1.093 177.782 176.600 0.148 0.000 1.063 28 K CA 0.389 56.727 56.287 0.084 0.000 0.967 28 K CB -0.030 32.498 32.500 0.048 0.000 1.157 28 K HN 0.366 nan 8.250 nan 0.000 0.476 29 R N -1.032 119.534 120.500 0.110 0.000 2.580 29 R HA 0.243 4.583 4.340 0.000 0.000 0.285 29 R C 0.436 176.769 176.300 0.056 0.000 0.947 29 R CA -0.100 56.081 56.100 0.135 0.000 1.102 29 R CB -0.945 29.437 30.300 0.137 0.000 1.696 29 R HN 0.307 nan 8.270 nan 0.000 0.506 30 L N 2.846 124.089 121.223 0.033 0.000 2.704 30 L HA 0.321 4.661 4.340 0.000 0.000 0.279 30 L C -0.585 176.279 176.870 -0.010 0.000 1.147 30 L CA 0.179 55.024 54.840 0.008 0.000 0.994 30 L CB 0.099 42.161 42.059 0.005 0.000 1.332 30 L HN 0.356 nan 8.230 nan 0.000 0.471 31 I N 4.836 125.393 120.570 -0.022 0.000 2.533 31 I HA 0.360 4.530 4.170 0.000 0.000 0.290 31 I C -1.079 174.997 176.117 -0.068 0.000 1.056 31 I CA -0.748 60.532 61.300 -0.034 0.000 1.057 31 I CB 1.440 39.427 38.000 -0.022 0.000 1.240 31 I HN 0.477 nan 8.210 nan 0.000 0.423 32 K N 4.732 125.067 120.400 -0.108 0.000 2.156 32 K HA 0.665 4.985 4.320 0.000 0.000 0.254 32 K C -0.826 175.689 176.600 -0.142 0.000 0.950 32 K CA -0.703 55.437 56.287 -0.244 0.000 0.849 32 K CB 2.234 34.432 32.500 -0.504 0.000 1.100 32 K HN 0.573 nan 8.250 nan 0.000 0.434 33 T N 0.177 114.624 114.554 -0.179 0.000 2.840 33 T HA 0.330 4.680 4.350 0.000 0.000 0.317 33 T C -1.308 173.385 174.700 -0.012 0.000 1.401 33 T CA -0.622 61.510 62.100 0.053 0.000 1.028 33 T CB 0.741 69.689 68.868 0.134 0.000 1.317 33 T HN 0.650 nan 8.240 nan 0.000 0.495 34 W N 3.090 124.503 121.300 0.188 0.000 2.764 34 W HA 0.274 4.934 4.660 -0.000 0.000 0.427 34 W C 0.735 177.355 176.519 0.169 0.000 0.896 34 W CA -0.547 56.901 57.345 0.171 0.000 2.307 34 W CB 0.198 29.694 29.460 0.060 0.000 1.192 34 W HN 0.748 nan 8.180 nan 0.000 0.731 35 S N 0.030 115.917 115.700 0.310 0.000 2.514 35 S HA 0.206 4.676 4.470 0.000 0.000 0.179 35 S C 0.783 175.484 174.600 0.169 0.000 1.409 35 S CA -0.767 57.570 58.200 0.229 0.000 1.138 35 S CB -0.108 63.190 63.200 0.163 0.000 1.217 35 S HN 0.417 nan 8.310 nan 0.000 0.493 36 R N 1.107 121.716 120.500 0.182 0.000 2.391 36 R HA 0.225 4.565 4.340 0.000 0.000 0.249 36 R C 0.817 177.219 176.300 0.169 0.000 0.957 36 R CA -0.291 55.904 56.100 0.159 0.000 1.093 36 R CB -0.434 29.952 30.300 0.144 0.000 1.156 36 R HN 0.568 nan 8.270 nan 0.000 0.526 37 R N -0.158 120.453 120.500 0.185 0.000 2.472 37 R HA 0.182 4.522 4.340 0.000 0.000 0.279 37 R C -0.004 176.496 176.300 0.333 0.000 0.953 37 R CA -0.065 56.171 56.100 0.226 0.000 1.088 37 R CB 0.565 30.983 30.300 0.197 0.000 1.197 37 R HN 0.174 nan 8.270 nan 0.000 0.536 38 S N -0.561 115.255 115.700 0.193 0.000 2.664 38 S HA 0.523 4.993 4.470 0.000 0.000 0.304 38 S C -0.217 174.340 174.600 -0.071 0.000 1.099 38 S CA -0.751 57.447 58.200 -0.002 0.000 1.003 38 S CB 1.934 65.084 63.200 -0.084 0.000 1.092 38 S HN 0.031 nan 8.310 nan 0.000 0.525 39 T N 2.211 116.550 114.554 -0.359 0.000 2.845 39 T HA 0.418 4.768 4.350 0.000 0.000 0.288 39 T C 0.367 174.986 174.700 -0.134 0.000 0.980 39 T CA -0.472 61.505 62.100 -0.204 0.000 1.071 39 T CB 0.100 68.774 68.868 -0.323 0.000 0.941 39 T HN 0.549 nan 8.240 nan 0.000 0.487 40 I N 2.713 123.256 120.570 -0.046 0.000 2.710 40 I HA 0.078 4.248 4.170 0.000 0.000 0.286 40 I C 0.199 176.274 176.117 -0.070 0.000 1.181 40 I CA -0.248 61.018 61.300 -0.057 0.000 1.430 40 I CB 0.242 38.213 38.000 -0.048 0.000 1.367 40 I HN 0.221 nan 8.210 nan 0.000 0.577 41 V N 7.145 127.015 119.914 -0.075 0.000 2.472 41 V HA 0.286 4.406 4.120 0.000 0.000 0.290 41 V C -2.055 174.010 176.094 -0.049 0.000 1.037 41 V CA -1.822 60.438 62.300 -0.067 0.000 0.908 41 V CB 1.202 32.982 31.823 -0.072 0.000 0.985 41 V HN 0.612 nan 8.190 nan 0.000 0.454 42 P HA 0.095 nan 4.420 nan 0.000 0.266 42 P C 0.610 177.898 177.300 -0.021 0.000 1.195 42 P CA 0.433 63.516 63.100 -0.027 0.000 0.768 42 P CB 0.437 32.124 31.700 -0.021 0.000 0.838 43 E N 1.099 121.290 120.200 -0.015 0.000 4.207 43 E HA -0.222 4.128 4.350 0.000 0.000 0.382 43 E C 0.565 177.182 176.600 0.028 0.000 0.552 43 E CA 0.442 56.844 56.400 0.002 0.000 1.616 43 E CB -1.488 28.215 29.700 0.006 0.000 1.908 43 E HN 0.212 nan 8.360 nan 0.000 0.413 44 M N 1.811 121.419 119.600 0.013 0.000 2.686 44 M HA 0.081 4.561 4.480 0.000 0.000 0.246 44 M C 0.589 176.878 176.300 -0.019 0.000 1.096 44 M CA 0.954 56.285 55.300 0.052 0.000 1.076 44 M CB -0.177 32.416 32.600 -0.012 0.000 1.504 44 M HN 0.289 nan 8.290 nan 0.000 0.524 45 V N -0.901 118.967 119.914 -0.077 0.000 2.539 45 V HA 0.392 4.512 4.120 0.000 0.000 0.300 45 V C 1.261 177.205 176.094 -0.250 0.000 1.019 45 V CA 0.470 62.675 62.300 -0.159 0.000 1.160 45 V CB -0.794 30.970 31.823 -0.098 0.000 0.901 45 V HN 0.745 nan 8.190 nan 0.000 0.481 46 G N 3.411 111.981 108.800 -0.385 0.000 2.358 46 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 46 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 46 G C 0.272 174.950 174.900 -0.370 0.000 1.073 46 G CA 0.232 45.099 45.100 -0.389 0.000 0.635 46 G HN 1.084 nan 8.290 nan 0.000 0.509 47 H N 3.506 122.469 119.070 -0.178 0.000 3.460 47 H HA 0.307 4.863 4.556 -0.000 0.000 0.238 47 H C 1.190 176.423 175.328 -0.158 0.000 1.752 47 H CA 0.997 56.969 56.048 -0.126 0.000 1.503 47 H CB -0.991 28.715 29.762 -0.093 0.000 1.830 47 H HN 0.637 nan 8.280 nan 0.000 0.614 48 T N 0.430 114.934 114.554 -0.084 0.000 2.849 48 T HA 0.118 4.468 4.350 0.000 0.000 0.289 48 T C 0.594 175.270 174.700 -0.040 0.000 1.010 48 T CA -0.434 61.608 62.100 -0.098 0.000 1.161 48 T CB -0.044 68.822 68.868 -0.003 0.000 0.989 48 T HN 0.209 nan 8.240 nan 0.000 0.523 49 I N 2.428 122.963 120.570 -0.058 0.000 2.354 49 I HA 0.567 4.737 4.170 0.000 0.000 0.292 49 I C 0.545 176.653 176.117 -0.014 0.000 0.989 49 I CA -1.091 60.189 61.300 -0.034 0.000 1.188 49 I CB 1.315 39.292 38.000 -0.038 0.000 1.342 49 I HN 0.853 nan 8.210 nan 0.000 0.457 50 A N 6.278 129.088 122.820 -0.016 0.000 2.320 50 A HA 0.732 5.052 4.320 0.000 0.000 0.287 50 A C -0.252 177.363 177.584 0.052 0.000 1.181 50 A CA -0.383 51.659 52.037 0.009 0.000 0.831 50 A CB 0.350 19.322 19.000 -0.046 0.000 1.102 50 A HN 0.536 nan 8.150 nan 0.000 0.513 51 V N 2.620 122.588 119.914 0.089 0.000 2.680 51 V HA 0.263 4.383 4.120 0.000 0.000 0.309 51 V C -0.813 175.291 176.094 0.017 0.000 1.052 51 V CA -0.600 61.748 62.300 0.079 0.000 0.908 51 V CB 1.652 33.515 31.823 0.068 0.000 1.001 51 V HN 0.799 nan 8.190 nan 0.000 0.431 52 Y N 4.625 124.778 120.300 -0.245 0.000 2.336 52 Y HA 0.270 4.820 4.550 0.000 0.000 0.335 52 Y C 1.568 177.364 175.900 -0.174 0.000 1.046 52 Y CA -0.367 57.459 58.100 -0.458 0.000 1.198 52 Y CB 1.077 39.114 38.460 -0.705 0.000 1.182 52 Y HN 0.778 nan 8.280 nan 0.000 0.502 53 N N 2.642 121.069 118.700 -0.456 0.000 2.205 53 N HA 0.196 4.936 4.740 0.000 0.000 0.201 53 N C 0.993 176.369 175.510 -0.224 0.000 1.128 53 N CA 0.698 53.608 53.050 -0.233 0.000 0.867 53 N CB 1.193 39.564 38.487 -0.193 0.000 0.996 53 N HN 0.894 nan 8.380 nan 0.000 0.503 54 G N 0.924 109.460 108.800 -0.440 0.000 2.380 54 G HA2 -0.264 3.696 3.960 0.000 0.000 0.197 54 G HA3 -0.264 3.696 3.960 0.000 0.000 0.197 54 G C 0.853 175.579 174.900 -0.290 0.000 1.001 54 G CA 0.409 45.416 45.100 -0.155 0.000 0.668 54 G HN 0.392 nan 8.290 nan 0.000 0.483 55 K N 0.501 120.563 120.400 -0.564 0.000 2.290 55 K HA 0.431 4.751 4.320 0.000 0.000 0.225 55 K C 1.620 177.918 176.600 -0.503 0.000 1.060 55 K CA 1.523 57.596 56.287 -0.358 0.000 0.903 55 K CB -0.178 32.195 32.500 -0.212 0.000 1.158 55 K HN 0.631 nan 8.250 nan 0.000 0.460 56 Q N -1.624 117.818 119.800 -0.596 0.000 3.317 56 Q HA 0.372 4.712 4.340 0.000 0.000 0.322 56 Q C -0.701 174.926 176.000 -0.623 0.000 0.945 56 Q CA -0.934 54.627 55.803 -0.402 0.000 0.793 56 Q CB 0.959 29.640 28.738 -0.094 0.000 2.225 56 Q HN 0.115 nan 8.270 nan 0.000 0.392 57 H N 0.800 119.809 119.070 -0.101 0.000 2.589 57 H HA 0.373 4.929 4.556 0.000 0.000 0.335 57 H C -0.867 174.419 175.328 -0.069 0.000 1.019 57 H CA -0.593 55.401 56.048 -0.090 0.000 1.213 57 H CB 2.197 31.919 29.762 -0.067 0.000 1.472 57 H HN 0.484 nan 8.280 nan 0.000 0.508 58 V N 2.272 122.202 119.914 0.027 0.000 2.353 58 V HA 0.230 4.350 4.120 0.000 0.000 0.264 58 V C -2.145 173.977 176.094 0.046 0.000 1.049 58 V CA -1.946 60.369 62.300 0.025 0.000 0.896 58 V CB 0.835 32.664 31.823 0.009 0.000 1.025 58 V HN 0.538 nan 8.190 nan 0.000 0.475 59 P HA 0.060 nan 4.420 nan 0.000 0.246 59 P C 0.258 177.591 177.300 0.056 0.000 1.675 59 P CA 0.313 63.439 63.100 0.043 0.000 0.908 59 P CB 0.289 32.013 31.700 0.040 0.000 1.890 60 V N 2.173 122.118 119.914 0.052 0.000 2.585 60 V HA -0.015 4.105 4.120 0.000 0.000 0.296 60 V C -0.214 175.914 176.094 0.056 0.000 1.035 60 V CA -0.419 61.920 62.300 0.066 0.000 1.084 60 V CB -0.308 31.557 31.823 0.070 0.000 0.953 60 V HN 0.198 nan 8.190 nan 0.000 0.483 61 Y N 6.539 126.819 120.300 -0.033 0.000 2.359 61 Y HA 0.482 5.032 4.550 -0.000 0.000 0.330 61 Y C -0.043 175.798 175.900 -0.098 0.000 1.143 61 Y CA -0.269 57.800 58.100 -0.053 0.000 1.318 61 Y CB 1.222 39.658 38.460 -0.040 0.000 1.234 61 Y HN 0.709 nan 8.280 nan 0.000 0.522 62 I N 6.276 126.423 120.570 -0.706 0.000 2.418 62 I HA 0.401 4.571 4.170 0.000 0.000 0.287 62 I C -0.476 175.300 176.117 -0.568 0.000 1.008 62 I CA 0.211 61.199 61.300 -0.521 0.000 1.104 62 I CB 1.537 39.308 38.000 -0.381 0.000 1.264 62 I HN 0.761 nan 8.210 nan 0.000 0.438 63 T N 3.620 117.993 114.554 -0.302 0.000 2.693 63 T HA 0.317 4.667 4.350 0.000 0.000 0.278 63 T C 0.941 175.584 174.700 -0.095 0.000 0.994 63 T CA 0.148 62.153 62.100 -0.158 0.000 1.033 63 T CB 1.081 69.966 68.868 0.030 0.000 1.342 63 T HN 0.708 nan 8.240 nan 0.000 0.538 64 E N 0.827 121.003 120.200 -0.040 0.000 2.110 64 E HA -0.200 4.150 4.350 0.000 0.000 0.193 64 E C 1.398 178.000 176.600 0.005 0.000 0.988 64 E CA 1.758 58.146 56.400 -0.020 0.000 0.804 64 E CB -0.533 29.165 29.700 -0.004 0.000 0.745 64 E HN 0.596 nan 8.360 nan 0.000 0.458 65 N N 1.448 120.160 118.700 0.019 0.000 2.133 65 N HA -0.163 4.577 4.740 0.000 0.000 0.193 65 N C 0.787 176.352 175.510 0.092 0.000 1.012 65 N CA 1.961 55.043 53.050 0.053 0.000 0.871 65 N CB -0.321 38.200 38.487 0.056 0.000 1.011 65 N HN 0.456 nan 8.380 nan 0.000 0.435 66 M N -1.055 118.572 119.600 0.044 0.000 2.044 66 M HA 0.429 4.909 4.480 0.000 0.000 0.333 66 M C -0.721 175.608 176.300 0.047 0.000 1.004 66 M CA -0.304 55.055 55.300 0.098 0.000 0.954 66 M CB 1.679 34.167 32.600 -0.186 0.000 1.468 66 M HN -0.221 nan 8.290 nan 0.000 0.414 67 V N 2.761 122.753 119.914 0.131 0.000 3.279 67 V HA 0.205 4.325 4.120 0.000 0.000 0.213 67 V C 2.043 178.168 176.094 0.052 0.000 1.335 67 V CA 1.287 63.616 62.300 0.047 0.000 1.317 67 V CB 0.088 31.920 31.823 0.015 0.000 1.209 67 V HN 0.953 nan 8.190 nan 0.000 0.525 68 G N 0.242 109.053 108.800 0.018 0.000 2.509 68 G HA2 -0.089 3.871 3.960 0.000 0.000 0.218 68 G HA3 -0.089 3.871 3.960 0.000 0.000 0.218 68 G C 0.644 175.514 174.900 -0.049 0.000 1.124 68 G CA 0.364 45.432 45.100 -0.053 0.000 0.776 68 G HN 0.517 nan 8.290 nan 0.000 0.547 69 H N 0.352 119.517 119.070 0.157 0.000 2.603 69 H HA 0.260 4.816 4.556 0.000 0.000 0.370 69 H C 0.157 175.629 175.328 0.241 0.000 1.225 69 H CA -0.003 56.192 56.048 0.245 0.000 1.410 69 H CB 0.874 30.926 29.762 0.484 0.000 1.495 69 H HN 0.013 nan 8.280 nan 0.000 0.602 70 K N 1.575 122.203 120.400 0.380 0.000 2.087 70 K HA 0.186 4.506 4.320 0.000 0.000 0.255 70 K C 1.415 178.225 176.600 0.350 0.000 0.988 70 K CA -0.678 55.781 56.287 0.287 0.000 0.915 70 K CB 1.052 33.697 32.500 0.242 0.000 1.043 70 K HN 0.466 nan 8.250 nan 0.000 0.457 71 L N 1.048 122.411 121.223 0.234 0.000 2.622 71 L HA -0.047 4.293 4.340 0.000 0.000 0.233 71 L C 1.775 178.781 176.870 0.226 0.000 1.156 71 L CA 0.888 55.862 54.840 0.222 0.000 0.866 71 L CB -0.387 41.741 42.059 0.115 0.000 0.980 71 L HN 0.834 nan 8.230 nan 0.000 0.448 72 G N -0.701 108.217 108.800 0.196 0.000 2.539 72 G HA2 -0.092 3.868 3.960 0.000 0.000 0.215 72 G HA3 -0.092 3.868 3.960 0.000 0.000 0.215 72 G C 1.383 176.325 174.900 0.071 0.000 1.141 72 G CA -0.116 45.060 45.100 0.127 0.000 0.806 72 G HN 0.342 nan 8.290 nan 0.000 0.533 73 E N -0.012 120.219 120.200 0.052 0.000 2.106 73 E HA -0.054 4.296 4.350 0.000 0.000 0.192 73 E C 0.761 177.150 176.600 -0.352 0.000 0.984 73 E CA 0.582 56.860 56.400 -0.204 0.000 0.806 73 E CB -0.161 29.308 29.700 -0.385 0.000 0.750 73 E HN 0.562 nan 8.360 nan 0.000 0.458 74 F N 0.281 120.229 119.950 -0.003 0.000 2.798 74 F HA 0.329 4.856 4.527 0.000 0.000 0.291 74 F C 0.246 176.037 175.800 -0.014 0.000 1.174 74 F CA -0.367 57.622 58.000 -0.018 0.000 1.392 74 F CB 0.740 39.728 39.000 -0.020 0.000 0.966 74 F HN -0.167 nan 8.300 nan 0.000 0.509 75 A N 1.413 124.278 122.820 0.076 0.000 2.599 75 A HA 0.503 4.823 4.320 0.000 0.000 0.281 75 A C -2.707 174.867 177.584 -0.016 0.000 1.137 75 A CA -1.448 50.607 52.037 0.029 0.000 0.767 75 A CB 0.525 19.541 19.000 0.027 0.000 1.266 75 A HN -0.069 nan 8.150 nan 0.000 0.420 76 P HA 0.071 nan 4.420 nan 0.000 0.265 76 P C 0.858 178.131 177.300 -0.044 0.000 1.193 76 P CA 0.517 63.594 63.100 -0.039 0.000 0.765 76 P CB 0.793 32.471 31.700 -0.035 0.000 0.823 77 T N 0.406 114.940 114.554 -0.034 0.000 3.060 77 T HA 0.204 4.554 4.350 0.000 0.000 0.249 77 T C 0.697 175.383 174.700 -0.023 0.000 1.079 77 T CA -0.048 62.033 62.100 -0.031 0.000 1.013 77 T CB 0.240 69.100 68.868 -0.013 0.000 0.975 77 T HN 0.364 nan 8.240 nan 0.000 0.518 78 R N 0.751 121.243 120.500 -0.014 0.000 2.725 78 R HA 0.572 4.912 4.340 0.000 0.000 0.277 78 R C -1.121 175.190 176.300 0.017 0.000 0.987 78 R CA -0.703 55.399 56.100 0.005 0.000 0.901 78 R CB 1.721 32.032 30.300 0.018 0.000 1.207 78 R HN 0.057 nan 8.270 nan 0.000 0.463 79 T N 1.418 115.995 114.554 0.038 0.000 2.909 79 T HA 0.201 4.551 4.350 0.000 0.000 0.289 79 T C -0.519 174.281 174.700 0.166 0.000 1.005 79 T CA -0.210 61.929 62.100 0.067 0.000 1.084 79 T CB 0.314 69.213 68.868 0.053 0.000 0.975 79 T HN 0.722 nan 8.240 nan 0.000 0.509 80 Y N 1.306 121.595 120.300 -0.018 0.000 3.101 80 Y HA -0.206 4.344 4.550 0.000 0.000 0.165 80 Y C -0.491 175.399 175.900 -0.016 0.000 1.901 80 Y CA -0.378 57.713 58.100 -0.015 0.000 1.173 80 Y CB -1.022 37.430 38.460 -0.013 0.000 1.568 80 Y HN 0.541 nan 8.280 nan 0.000 0.405 81 R N 1.707 122.121 120.500 -0.143 0.000 2.500 81 R HA 0.898 5.238 4.340 0.000 0.000 0.277 81 R C 0.772 176.939 176.300 -0.222 0.000 1.026 81 R CA -0.029 55.987 56.100 -0.140 0.000 1.058 81 R CB 1.451 31.703 30.300 -0.079 0.000 1.078 81 R HN 0.778 nan 8.270 nan 0.000 0.509 82 G N 0.000 108.704 108.800 -0.160 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925