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 3i21_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.319 176.300 0.032 0.000 0.893 2 R CA 0.000 56.120 56.100 0.033 0.000 0.921 2 R CB 0.000 30.319 30.300 0.031 0.000 0.687 3 S N 0.854 116.577 115.700 0.037 0.000 2.346 3 S HA 0.210 4.680 4.470 0.000 0.000 0.204 3 S C 1.056 175.669 174.600 0.022 0.000 1.008 3 S CA 0.110 58.327 58.200 0.029 0.000 0.925 3 S CB -0.134 63.086 63.200 0.033 0.000 0.903 3 S HN 0.083 nan 8.310 nan 0.000 0.537 4 L N 2.025 123.266 121.223 0.029 0.000 2.895 4 L HA 0.434 4.774 4.340 0.000 0.000 0.168 4 L C 0.701 177.585 176.870 0.024 0.000 1.252 4 L CA -0.039 54.815 54.840 0.023 0.000 1.305 4 L CB 0.070 42.151 42.059 0.036 0.000 2.208 4 L HN 0.449 nan 8.230 nan 0.000 0.503 5 K N -0.665 119.749 120.400 0.024 0.000 2.415 5 K HA 0.408 4.728 4.320 0.000 0.000 0.275 5 K C -0.828 175.781 176.600 0.016 0.000 1.019 5 K CA -0.691 55.607 56.287 0.018 0.000 1.173 5 K CB -0.411 32.097 32.500 0.014 0.000 1.602 5 K HN -0.094 nan 8.250 nan 0.000 0.717 6 K N 0.737 121.143 120.400 0.010 0.000 2.245 6 K HA 0.417 4.737 4.320 0.000 0.000 0.281 6 K C -0.204 176.392 176.600 -0.006 0.000 1.079 6 K CA 0.917 57.206 56.287 0.004 0.000 1.000 6 K CB -0.538 31.963 32.500 0.002 0.000 1.038 6 K HN 0.822 nan 8.250 nan 0.000 0.430 7 G N 3.614 112.403 108.800 -0.018 0.000 3.353 7 G HA2 -0.089 3.871 3.960 0.000 0.000 0.682 7 G HA3 -0.089 3.871 3.960 0.000 0.000 0.682 7 G C -2.796 172.070 174.900 -0.057 0.000 1.192 7 G CA -1.452 43.617 45.100 -0.051 0.000 1.111 7 G HN 0.263 nan 8.290 nan 0.000 0.493 8 P HA 0.261 nan 4.420 nan 0.000 0.260 8 P C 0.463 177.704 177.300 -0.098 0.000 1.185 8 P CA -0.070 62.944 63.100 -0.143 0.000 0.763 8 P CB 0.195 31.616 31.700 -0.465 0.000 0.776 9 F N 5.467 125.355 119.950 -0.104 0.000 2.607 9 F HA 0.159 4.686 4.527 0.000 0.000 0.374 9 F C -0.021 175.721 175.800 -0.098 0.000 1.104 9 F CA 0.350 58.301 58.000 -0.081 0.000 1.296 9 F CB 0.108 39.084 39.000 -0.040 0.000 1.085 9 F HN 0.172 nan 8.300 nan 0.000 0.584 10 I N 2.732 122.627 120.570 -1.126 0.000 3.264 10 I HA 0.558 4.728 4.170 0.000 0.000 0.315 10 I C -1.234 174.208 176.117 -1.126 0.000 1.154 10 I CA -0.929 59.813 61.300 -0.929 0.000 0.962 10 I CB 1.858 39.566 38.000 -0.485 0.000 1.265 10 I HN 0.434 nan 8.210 nan 0.000 0.463 11 D N 0.175 120.174 120.400 -0.668 0.000 2.497 11 D HA 0.426 5.066 4.640 0.000 0.000 0.243 11 D C 0.404 176.475 176.300 -0.382 0.000 1.039 11 D CA -0.744 52.965 54.000 -0.486 0.000 1.052 11 D CB 1.387 41.923 40.800 -0.440 0.000 1.344 11 D HN 0.387 nan 8.370 nan 0.000 0.553 12 L N 0.973 122.048 121.223 -0.247 0.000 2.168 12 L HA -0.053 4.287 4.340 0.000 0.000 0.203 12 L C 2.113 178.901 176.870 -0.135 0.000 1.078 12 L CA 1.524 56.279 54.840 -0.142 0.000 0.780 12 L CB -0.778 41.263 42.059 -0.031 0.000 0.939 12 L HN 0.607 nan 8.230 nan 0.000 0.451 13 H N 0.782 119.840 119.070 -0.020 0.000 2.321 13 H HA -0.163 4.393 4.556 0.000 0.000 0.300 13 H C 2.038 177.364 175.328 -0.003 0.000 1.087 13 H CA 1.672 57.718 56.048 -0.003 0.000 1.319 13 H CB -1.089 28.682 29.762 0.016 0.000 1.379 13 H HN 0.391 nan 8.280 nan 0.000 0.501 14 L N 0.050 121.027 121.223 -0.410 0.000 2.450 14 L HA 0.033 4.373 4.340 0.000 0.000 0.224 14 L C 2.536 179.345 176.870 -0.102 0.000 1.149 14 L CA 1.108 55.863 54.840 -0.142 0.000 0.816 14 L CB -0.981 40.948 42.059 -0.217 0.000 0.932 14 L HN 0.206 nan 8.230 nan 0.000 0.449 15 L N -0.453 120.693 121.223 -0.128 0.000 2.240 15 L HA 0.016 4.356 4.340 0.000 0.000 0.211 15 L C 1.869 178.717 176.870 -0.037 0.000 1.106 15 L CA 0.940 55.729 54.840 -0.085 0.000 0.793 15 L CB -0.068 41.931 42.059 -0.100 0.000 0.927 15 L HN 0.237 nan 8.230 nan 0.000 0.446 16 K N -0.418 119.974 120.400 -0.013 0.000 2.520 16 K HA 0.063 4.383 4.320 0.000 0.000 0.205 16 K C 0.708 177.325 176.600 0.027 0.000 1.035 16 K CA -0.083 56.210 56.287 0.010 0.000 1.188 16 K CB 0.317 32.831 32.500 0.023 0.000 0.894 16 K HN 0.159 nan 8.250 nan 0.000 0.497 17 K N -0.759 119.655 120.400 0.024 0.000 2.424 17 K HA 0.070 4.390 4.320 0.000 0.000 0.200 17 K C 1.663 178.274 176.600 0.019 0.000 1.279 17 K CA 0.230 56.539 56.287 0.037 0.000 0.918 17 K CB -0.188 32.351 32.500 0.065 0.000 1.287 17 K HN -0.023 nan 8.250 nan 0.000 0.502 18 V N 2.166 122.082 119.914 0.003 0.000 2.825 18 V HA -0.019 4.101 4.120 0.000 0.000 0.246 18 V C 1.308 177.398 176.094 -0.008 0.000 1.068 18 V CA 1.259 63.556 62.300 -0.004 0.000 1.088 18 V CB 0.142 31.957 31.823 -0.014 0.000 0.733 18 V HN 0.155 nan 8.190 nan 0.000 0.468 19 E N 0.279 120.472 120.200 -0.013 0.000 2.427 19 E HA -0.121 4.229 4.350 0.000 0.000 0.196 19 E C 1.928 178.526 176.600 -0.004 0.000 1.028 19 E CA 0.408 56.801 56.400 -0.012 0.000 0.864 19 E CB -0.161 29.527 29.700 -0.019 0.000 0.813 19 E HN 0.504 nan 8.360 nan 0.000 0.514 20 K N 1.266 121.667 120.400 0.002 0.000 2.116 20 K HA 0.039 4.359 4.320 0.000 0.000 0.203 20 K C 1.588 178.193 176.600 0.008 0.000 1.052 20 K CA 0.960 57.252 56.287 0.007 0.000 0.952 20 K CB 0.044 32.553 32.500 0.015 0.000 0.729 20 K HN 0.016 nan 8.250 nan 0.000 0.446 21 A N 1.154 123.978 122.820 0.007 0.000 2.235 21 A HA 0.059 4.379 4.320 0.000 0.000 0.208 21 A C 2.005 179.591 177.584 0.003 0.000 1.172 21 A CA 0.406 52.447 52.037 0.007 0.000 0.786 21 A CB -0.236 18.768 19.000 0.006 0.000 0.804 21 A HN 0.106 nan 8.150 nan 0.000 0.479 22 V N -0.159 119.756 119.914 0.001 0.000 2.255 22 V HA -0.142 3.978 4.120 0.000 0.000 0.243 22 V C 1.436 177.531 176.094 0.002 0.000 1.038 22 V CA 1.905 64.205 62.300 -0.000 0.000 1.008 22 V CB -0.448 31.373 31.823 -0.003 0.000 0.645 22 V HN 0.577 nan 8.190 nan 0.000 0.449 23 E N -0.949 119.252 120.200 0.002 0.000 2.434 23 E HA 0.287 4.637 4.350 0.000 0.000 0.243 23 E C 0.699 177.302 176.600 0.005 0.000 1.250 23 E CA 0.253 56.655 56.400 0.003 0.000 1.568 23 E CB 0.826 30.528 29.700 0.002 0.000 1.435 23 E HN 0.375 nan 8.360 nan 0.000 0.432 24 S N -1.506 114.198 115.700 0.007 0.000 4.471 24 S HA 0.557 5.027 4.470 0.000 0.000 0.191 24 S C 0.790 175.395 174.600 0.009 0.000 1.128 24 S CA 0.464 58.669 58.200 0.009 0.000 1.153 24 S CB 0.037 63.243 63.200 0.011 0.000 1.583 24 S HN 0.458 nan 8.310 nan 0.000 0.590 25 G N 2.070 110.876 108.800 0.010 0.000 2.460 25 G HA2 -0.063 3.897 3.960 0.000 0.000 0.207 25 G HA3 -0.063 3.897 3.960 0.000 0.000 0.207 25 G C -1.086 173.822 174.900 0.013 0.000 1.170 25 G CA 0.018 45.123 45.100 0.010 0.000 1.151 25 G HN 0.608 nan 8.290 nan 0.000 0.575 26 D N 1.578 121.987 120.400 0.014 0.000 2.443 26 D HA 0.468 5.108 4.640 0.000 0.000 0.239 26 D C 0.389 176.700 176.300 0.019 0.000 1.136 26 D CA 0.803 54.813 54.000 0.017 0.000 0.879 26 D CB 0.497 41.307 40.800 0.018 0.000 1.195 26 D HN 0.504 nan 8.370 nan 0.000 0.443 27 K N 1.538 121.951 120.400 0.022 0.000 2.318 27 K HA 0.396 4.716 4.320 0.000 0.000 0.265 27 K C -0.474 176.142 176.600 0.027 0.000 1.055 27 K CA -0.940 55.362 56.287 0.025 0.000 0.896 27 K CB 1.169 33.685 32.500 0.028 0.000 1.479 27 K HN 0.138 nan 8.250 nan 0.000 0.449 28 K N 1.066 121.485 120.400 0.030 0.000 2.106 28 K HA 0.375 4.695 4.320 0.000 0.000 0.246 28 K C -2.588 174.034 176.600 0.036 0.000 0.987 28 K CA -2.355 53.950 56.287 0.031 0.000 0.904 28 K CB 0.378 32.896 32.500 0.030 0.000 1.071 28 K HN 0.288 nan 8.250 nan 0.000 0.453 29 P HA -0.110 nan 4.420 nan 0.000 0.243 29 P C -0.584 176.746 177.300 0.051 0.000 1.107 29 P CA 0.210 63.333 63.100 0.038 0.000 0.848 29 P CB -0.094 31.627 31.700 0.035 0.000 0.771 30 L N 4.942 126.197 121.223 0.052 0.000 2.536 30 L HA 0.055 4.395 4.340 0.000 0.000 0.282 30 L C 1.446 178.375 176.870 0.097 0.000 1.174 30 L CA 0.400 55.285 54.840 0.075 0.000 0.989 30 L CB -0.649 41.450 42.059 0.066 0.000 1.311 30 L HN 0.298 nan 8.230 nan 0.000 0.455 31 R N 0.583 121.161 120.500 0.131 0.000 2.538 31 R HA 0.282 4.622 4.340 0.000 0.000 0.282 31 R C 0.032 176.472 176.300 0.233 0.000 1.009 31 R CA -0.058 56.150 56.100 0.181 0.000 1.063 31 R CB 0.086 30.436 30.300 0.084 0.000 0.945 31 R HN 0.403 nan 8.270 nan 0.000 0.414 32 T N 2.958 117.576 114.554 0.106 0.000 2.971 32 T HA 0.258 4.608 4.350 0.000 0.000 0.304 32 T C -0.386 174.355 174.700 0.069 0.000 1.038 32 T CA -0.757 61.465 62.100 0.204 0.000 1.007 32 T CB 0.749 69.689 68.868 0.120 0.000 1.055 32 T HN 0.763 nan 8.240 nan 0.000 0.451 33 W N 3.146 124.556 121.300 0.182 0.000 3.325 33 W HA 0.211 4.871 4.660 0.000 0.000 0.370 33 W C 0.580 177.119 176.519 0.032 0.000 1.169 33 W CA -0.606 56.806 57.345 0.112 0.000 1.874 33 W CB 0.359 29.870 29.460 0.084 0.000 1.076 33 W HN 0.576 nan 8.180 nan 0.000 0.684 34 S N 0.425 116.264 115.700 0.232 0.000 2.484 34 S HA 0.057 4.527 4.470 0.000 0.000 0.242 34 S C 0.651 175.341 174.600 0.150 0.000 1.158 34 S CA -0.589 57.725 58.200 0.190 0.000 1.162 34 S CB -0.305 63.038 63.200 0.239 0.000 0.850 34 S HN 0.276 nan 8.310 nan 0.000 0.477 35 R N 1.763 122.320 120.500 0.095 0.000 4.045 35 R HA 0.249 4.589 4.340 0.000 0.000 0.174 35 R C 0.788 177.150 176.300 0.104 0.000 1.805 35 R CA 0.075 56.220 56.100 0.075 0.000 1.368 35 R CB -0.570 29.751 30.300 0.035 0.000 1.362 35 R HN 0.350 nan 8.270 nan 0.000 0.777 36 R N -0.069 120.512 120.500 0.135 0.000 2.580 36 R HA 0.140 4.480 4.340 0.000 0.000 0.285 36 R C -0.575 175.836 176.300 0.185 0.000 0.947 36 R CA -0.088 56.102 56.100 0.150 0.000 1.102 36 R CB 0.772 31.167 30.300 0.159 0.000 1.696 36 R HN 0.325 nan 8.270 nan 0.000 0.506 37 S N -0.077 115.728 115.700 0.174 0.000 2.651 37 S HA 0.338 4.808 4.470 0.000 0.000 0.291 37 S C -0.121 174.558 174.600 0.131 0.000 1.141 37 S CA -0.340 57.955 58.200 0.158 0.000 1.027 37 S CB 1.663 64.918 63.200 0.092 0.000 1.043 37 S HN 0.267 nan 8.310 nan 0.000 0.530 38 T N 1.259 115.892 114.554 0.131 0.000 2.680 38 T HA 0.238 4.588 4.350 0.000 0.000 0.314 38 T C 0.593 175.385 174.700 0.153 0.000 1.045 38 T CA -0.053 62.155 62.100 0.180 0.000 1.025 38 T CB -0.209 68.827 68.868 0.280 0.000 1.000 38 T HN 0.602 nan 8.240 nan 0.000 0.535 39 I N 0.064 120.732 120.570 0.162 0.000 2.998 39 I HA 0.424 4.594 4.170 0.000 0.000 0.338 39 I C -0.594 175.551 176.117 0.048 0.000 1.413 39 I CA -0.963 60.378 61.300 0.068 0.000 0.880 39 I CB -0.323 37.673 38.000 -0.008 0.000 2.051 39 I HN 0.307 nan 8.210 nan 0.000 0.561 40 F N 2.914 122.833 119.950 -0.052 0.000 2.313 40 F HA 0.316 4.843 4.527 0.000 0.000 0.288 40 F C -0.563 175.202 175.800 -0.057 0.000 1.274 40 F CA -1.021 56.947 58.000 -0.053 0.000 1.241 40 F CB -0.182 38.787 39.000 -0.053 0.000 1.409 40 F HN 0.056 nan 8.300 nan 0.000 0.511 41 P HA -0.244 nan 4.420 nan 0.000 0.213 41 P C 0.803 178.115 177.300 0.020 0.000 1.176 41 P CA 2.333 65.457 63.100 0.040 0.000 0.919 41 P CB -0.122 31.617 31.700 0.064 0.000 0.791 42 N N 0.171 118.892 118.700 0.036 0.000 2.069 42 N HA -0.174 4.566 4.740 0.000 0.000 0.196 42 N C 0.906 176.411 175.510 -0.008 0.000 1.024 42 N CA 1.419 54.473 53.050 0.008 0.000 0.869 42 N CB -1.291 37.197 38.487 0.002 0.000 1.035 42 N HN 0.233 nan 8.380 nan 0.000 0.434 43 M N 0.852 120.451 119.600 -0.001 0.000 3.442 43 M HA 0.224 4.704 4.480 0.000 0.000 0.232 43 M C -0.426 175.827 176.300 -0.078 0.000 1.508 43 M CA 0.503 55.785 55.300 -0.029 0.000 1.647 43 M CB -0.079 32.517 32.600 -0.008 0.000 1.126 43 M HN 0.175 nan 8.290 nan 0.000 0.557 44 I N -0.448 120.067 120.570 -0.091 0.000 2.647 44 I HA 0.743 4.913 4.170 0.000 0.000 0.295 44 I C 0.920 176.945 176.117 -0.153 0.000 1.078 44 I CA 0.091 61.302 61.300 -0.148 0.000 1.048 44 I CB 1.804 39.737 38.000 -0.110 0.000 1.239 44 I HN 0.651 nan 8.210 nan 0.000 0.421 45 G N 6.270 114.913 108.800 -0.262 0.000 3.078 45 G HA2 -0.340 3.620 3.960 0.000 0.000 0.227 45 G HA3 -0.340 3.620 3.960 0.000 0.000 0.227 45 G C 0.354 175.202 174.900 -0.087 0.000 1.306 45 G CA 0.513 45.513 45.100 -0.166 0.000 0.841 45 G HN 0.945 nan 8.290 nan 0.000 0.530 46 L N 0.024 121.206 121.223 -0.067 0.000 2.332 46 L HA 0.633 4.973 4.340 0.000 0.000 0.219 46 L C 0.834 177.693 176.870 -0.020 0.000 1.199 46 L CA 0.304 55.131 54.840 -0.021 0.000 0.830 46 L CB -0.376 41.673 42.059 -0.016 0.000 1.192 46 L HN 0.568 nan 8.230 nan 0.000 0.571 47 T N -1.156 113.401 114.554 0.005 0.000 2.771 47 T HA 0.713 5.063 4.350 0.000 0.000 0.281 47 T C -0.317 174.386 174.700 0.004 0.000 0.982 47 T CA -0.403 61.705 62.100 0.013 0.000 0.978 47 T CB 0.817 69.704 68.868 0.031 0.000 0.930 47 T HN 0.502 nan 8.240 nan 0.000 0.447 48 I N 2.472 123.036 120.570 -0.009 0.000 2.542 48 I HA 0.401 4.571 4.170 0.000 0.000 0.278 48 I C 0.315 176.416 176.117 -0.026 0.000 1.069 48 I CA -1.168 60.126 61.300 -0.010 0.000 1.100 48 I CB 1.358 39.344 38.000 -0.024 0.000 1.204 48 I HN 0.878 nan 8.210 nan 0.000 0.470 49 A N 6.659 129.471 122.820 -0.014 0.000 2.545 49 A HA 0.446 4.766 4.320 0.000 0.000 0.297 49 A C 0.287 177.734 177.584 -0.229 0.000 1.340 49 A CA -0.274 51.735 52.037 -0.046 0.000 1.016 49 A CB -0.361 18.663 19.000 0.039 0.000 1.122 49 A HN 0.572 nan 8.150 nan 0.000 0.537 50 V N 1.473 121.233 119.914 -0.257 0.000 2.644 50 V HA 0.439 4.559 4.120 0.000 0.000 0.295 50 V C 0.437 176.213 176.094 -0.530 0.000 1.053 50 V CA -0.798 61.267 62.300 -0.391 0.000 0.987 50 V CB 0.559 32.294 31.823 -0.146 0.000 1.006 50 V HN 0.817 nan 8.190 nan 0.000 0.472 51 H N 3.703 122.288 119.070 -0.808 0.000 2.895 51 H HA 0.183 4.739 4.556 0.000 0.000 0.371 51 H C 1.092 176.317 175.328 -0.172 0.000 1.219 51 H CA 1.587 57.353 56.048 -0.469 0.000 1.431 51 H CB 0.574 30.177 29.762 -0.265 0.000 1.414 51 H HN 0.991 nan 8.280 nan 0.000 0.617 52 N N 1.268 119.676 118.700 -0.487 0.000 2.217 52 N HA 0.199 4.939 4.740 0.000 0.000 0.239 52 N C 0.555 175.956 175.510 -0.181 0.000 1.330 52 N CA 0.089 53.008 53.050 -0.218 0.000 0.838 52 N CB 1.184 39.574 38.487 -0.163 0.000 1.287 52 N HN 0.780 nan 8.380 nan 0.000 0.498 53 G N 1.738 110.412 108.800 -0.209 0.000 2.201 53 G HA2 -0.276 3.684 3.960 0.000 0.000 0.212 53 G HA3 -0.276 3.684 3.960 0.000 0.000 0.212 53 G C 0.772 175.713 174.900 0.068 0.000 0.994 53 G CA 0.377 45.520 45.100 0.072 0.000 0.644 53 G HN 0.519 nan 8.290 nan 0.000 0.508 54 R N -2.070 118.182 120.500 -0.414 0.000 4.886 54 R HA 0.242 4.582 4.340 0.000 0.000 0.061 54 R C 0.643 176.824 176.300 -0.199 0.000 0.723 54 R CA 0.468 56.498 56.100 -0.118 0.000 1.620 54 R CB -0.431 29.847 30.300 -0.037 0.000 1.411 54 R HN 0.318 nan 8.270 nan 0.000 0.410 55 Q N 1.049 120.694 119.800 -0.258 0.000 2.514 55 Q HA 0.343 4.683 4.340 0.000 0.000 0.169 55 Q C -0.752 175.234 176.000 -0.025 0.000 1.027 55 Q CA -0.275 55.464 55.803 -0.105 0.000 0.988 55 Q CB 0.703 29.402 28.738 -0.066 0.000 2.123 55 Q HN 0.347 nan 8.270 nan 0.000 0.480 56 H N -0.114 118.829 119.070 -0.212 0.000 2.991 56 H HA 0.334 4.890 4.556 0.000 0.000 0.304 56 H C -1.114 174.138 175.328 -0.128 0.000 1.040 56 H CA -0.479 55.444 56.048 -0.209 0.000 1.410 56 H CB 0.698 30.300 29.762 -0.266 0.000 1.529 56 H HN 0.192 nan 8.280 nan 0.000 0.509 57 V N 2.526 122.396 119.914 -0.073 0.000 2.406 57 V HA 0.435 4.555 4.120 0.000 0.000 0.272 57 V C -2.333 173.747 176.094 -0.023 0.000 1.043 57 V CA -2.112 60.169 62.300 -0.032 0.000 0.915 57 V CB 1.496 33.305 31.823 -0.023 0.000 0.988 57 V HN 0.515 nan 8.190 nan 0.000 0.466 58 P HA 0.169 nan 4.420 nan 0.000 0.230 58 P C 0.276 177.595 177.300 0.032 0.000 1.791 58 P CA -0.040 63.067 63.100 0.012 0.000 1.020 58 P CB 0.345 32.060 31.700 0.025 0.000 1.977 59 V N 0.350 120.281 119.914 0.029 0.000 2.901 59 V HA 0.146 4.266 4.120 0.000 0.000 0.307 59 V C 0.355 176.440 176.094 -0.015 0.000 1.084 59 V CA -0.597 61.734 62.300 0.053 0.000 1.184 59 V CB -0.370 31.508 31.823 0.092 0.000 0.941 59 V HN 0.177 nan 8.190 nan 0.000 0.493 60 F N 4.561 124.428 119.950 -0.138 0.000 2.380 60 F HA 0.682 5.209 4.527 0.000 0.000 0.325 60 F C -0.033 175.584 175.800 -0.305 0.000 1.136 60 F CA -0.518 57.384 58.000 -0.162 0.000 1.171 60 F CB 1.243 40.188 39.000 -0.091 0.000 1.230 60 F HN 0.491 nan 8.300 nan 0.000 0.554 61 V N 3.517 122.464 119.914 -1.612 0.000 2.540 61 V HA 0.525 4.645 4.120 0.000 0.000 0.302 61 V C -0.361 174.921 176.094 -1.353 0.000 1.035 61 V CA -0.629 60.959 62.300 -1.186 0.000 0.873 61 V CB 1.375 32.814 31.823 -0.640 0.000 0.992 61 V HN 0.943 nan 8.190 nan 0.000 0.428 62 T N 1.237 115.401 114.554 -0.649 0.000 2.926 62 T HA 0.310 4.660 4.350 0.000 0.000 0.289 62 T C 0.411 175.018 174.700 -0.154 0.000 1.054 62 T CA -0.408 61.539 62.100 -0.255 0.000 1.015 62 T CB 2.000 70.889 68.868 0.035 0.000 1.167 62 T HN 0.654 nan 8.240 nan 0.000 0.526 63 D N 0.189 120.547 120.400 -0.071 0.000 2.363 63 D HA -0.001 4.639 4.640 0.000 0.000 0.226 63 D C 1.137 177.413 176.300 -0.039 0.000 1.020 63 D CA 0.535 54.498 54.000 -0.062 0.000 0.892 63 D CB 0.191 40.970 40.800 -0.034 0.000 0.900 63 D HN 0.582 nan 8.370 nan 0.000 0.531 64 E N -0.436 119.758 120.200 -0.009 0.000 2.465 64 E HA 0.080 4.430 4.350 0.000 0.000 0.191 64 E C 0.302 176.941 176.600 0.064 0.000 1.053 64 E CA 0.100 56.517 56.400 0.029 0.000 0.869 64 E CB 0.084 29.817 29.700 0.056 0.000 0.977 64 E HN 0.402 nan 8.360 nan 0.000 0.483 65 M N -1.420 118.204 119.600 0.040 0.000 2.060 65 M HA 0.379 4.859 4.480 0.000 0.000 0.275 65 M C -0.544 175.776 176.300 0.034 0.000 0.919 65 M CA -0.415 54.993 55.300 0.179 0.000 0.970 65 M CB 1.550 34.230 32.600 0.132 0.000 1.670 65 M HN -0.266 nan 8.290 nan 0.000 0.440 66 V N 2.232 122.069 119.914 -0.128 0.000 2.484 66 V HA 0.268 4.388 4.120 0.000 0.000 0.236 66 V C 1.584 177.260 176.094 -0.696 0.000 1.062 66 V CA 1.508 63.483 62.300 -0.541 0.000 1.081 66 V CB 0.076 31.487 31.823 -0.688 0.000 0.751 66 V HN 0.982 nan 8.190 nan 0.000 0.484 67 G N 0.054 108.438 108.800 -0.694 0.000 3.949 67 G HA2 0.273 4.233 3.960 0.000 0.000 0.295 67 G HA3 0.273 4.233 3.960 0.000 0.000 0.295 67 G C -0.334 174.345 174.900 -0.368 0.000 1.286 67 G CA -0.179 44.725 45.100 -0.326 0.000 1.171 67 G HN 0.617 nan 8.290 nan 0.000 0.586 68 H N 0.622 119.735 119.070 0.072 0.000 2.505 68 H HA 0.411 4.967 4.556 0.000 0.000 0.338 68 H C 0.205 175.604 175.328 0.119 0.000 1.057 68 H CA -1.003 55.108 56.048 0.106 0.000 1.202 68 H CB 1.701 31.540 29.762 0.129 0.000 1.466 68 H HN -0.119 nan 8.280 nan 0.000 0.499 69 K N 1.768 122.301 120.400 0.221 0.000 2.284 69 K HA 0.074 4.394 4.320 0.000 0.000 0.243 69 K C 1.127 177.822 176.600 0.158 0.000 1.075 69 K CA -0.286 56.104 56.287 0.171 0.000 0.868 69 K CB 0.580 33.171 32.500 0.151 0.000 1.157 69 K HN 0.582 nan 8.250 nan 0.000 0.512 70 L N 0.356 121.651 121.223 0.121 0.000 2.446 70 L HA 0.039 4.379 4.340 0.000 0.000 0.219 70 L C 1.808 178.733 176.870 0.091 0.000 1.116 70 L CA 0.873 55.767 54.840 0.091 0.000 0.844 70 L CB -0.225 41.871 42.059 0.060 0.000 0.970 70 L HN 0.769 nan 8.230 nan 0.000 0.457 71 G N -1.137 107.723 108.800 0.099 0.000 2.985 71 G HA2 -0.102 3.858 3.960 0.000 0.000 0.209 71 G HA3 -0.102 3.858 3.960 0.000 0.000 0.209 71 G C 1.289 176.245 174.900 0.094 0.000 1.165 71 G CA -0.092 45.060 45.100 0.086 0.000 0.776 71 G HN 0.085 nan 8.290 nan 0.000 0.541 72 E N 0.759 121.039 120.200 0.133 0.000 2.012 72 E HA 0.004 4.354 4.350 0.000 0.000 0.192 72 E C 1.824 178.491 176.600 0.112 0.000 0.977 72 E CA 0.255 56.736 56.400 0.135 0.000 0.832 72 E CB -0.396 29.436 29.700 0.221 0.000 0.790 72 E HN 0.261 nan 8.360 nan 0.000 0.466 73 F N 1.630 121.584 119.950 0.006 0.000 2.236 73 F HA -0.081 4.446 4.527 0.000 0.000 0.302 73 F C 1.105 176.901 175.800 -0.008 0.000 1.073 73 F CA 0.853 58.848 58.000 -0.008 0.000 1.336 73 F CB -0.451 38.544 39.000 -0.007 0.000 1.040 73 F HN -0.047 nan 8.300 nan 0.000 0.507 74 A N 0.916 123.822 122.820 0.142 0.000 2.522 74 A HA 0.193 4.513 4.320 0.000 0.000 0.256 74 A C -2.084 175.514 177.584 0.022 0.000 1.086 74 A CA -1.048 51.025 52.037 0.060 0.000 0.763 74 A CB -0.538 18.482 19.000 0.033 0.000 1.024 74 A HN -0.028 nan 8.150 nan 0.000 0.502 75 P HA 0.050 nan 4.420 nan 0.000 0.235 75 P C 1.333 178.635 177.300 0.004 0.000 1.765 75 P CA 0.418 63.517 63.100 -0.002 0.000 1.034 75 P CB -0.300 31.396 31.700 -0.007 0.000 1.984 76 T N -0.076 114.488 114.554 0.017 0.000 2.649 76 T HA -0.260 4.090 4.350 0.000 0.000 0.268 76 T C 0.829 175.549 174.700 0.033 0.000 1.036 76 T CA 1.163 63.282 62.100 0.032 0.000 1.157 76 T CB -0.538 68.355 68.868 0.043 0.000 0.861 76 T HN 0.373 nan 8.240 nan 0.000 0.445 77 R N 0.400 120.921 120.500 0.035 0.000 2.912 77 R HA 0.734 5.074 4.340 0.000 0.000 0.262 77 R C -0.684 175.665 176.300 0.083 0.000 1.057 77 R CA -0.777 55.352 56.100 0.048 0.000 0.981 77 R CB 1.731 32.050 30.300 0.032 0.000 1.201 77 R HN 0.355 nan 8.270 nan 0.000 0.484 78 T N -2.366 112.263 114.554 0.124 0.000 2.681 78 T HA 0.622 4.972 4.350 0.000 0.000 0.296 78 T C -0.889 174.024 174.700 0.355 0.000 1.157 78 T CA -0.750 61.473 62.100 0.204 0.000 1.025 78 T CB 1.207 70.121 68.868 0.077 0.000 1.441 78 T HN 0.900 nan 8.240 nan 0.000 0.504 79 Y N -1.903 118.391 120.300 -0.011 0.000 2.940 79 Y HA 0.790 5.340 4.550 0.000 0.000 0.310 79 Y C -0.693 175.202 175.900 -0.008 0.000 1.629 79 Y CA -1.631 56.464 58.100 -0.008 0.000 1.094 79 Y CB 0.097 38.553 38.460 -0.007 0.000 2.429 79 Y HN 0.986 nan 8.280 nan 0.000 0.392 80 R N 0.000 120.470 120.500 -0.051 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 56.031 56.100 -0.114 0.000 0.921 80 R CB 0.000 30.145 30.300 -0.258 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535