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 2wwq_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 0.566 121.133 120.570 -0.005 0.000 3.939 2 I HA 0.198 4.368 4.170 0.000 0.000 0.313 2 I C 0.481 176.596 176.117 -0.003 0.000 1.274 2 I CA 1.004 62.302 61.300 -0.003 0.000 1.301 2 I CB -0.153 37.846 38.000 -0.002 0.000 1.105 2 I HN 0.664 nan 8.210 nan 0.000 0.427 3 R N 0.793 121.290 120.500 -0.005 0.000 2.634 3 R HA 0.304 4.644 4.340 0.000 0.000 0.263 3 R C -0.773 175.521 176.300 -0.008 0.000 1.060 3 R CA -0.633 55.464 56.100 -0.006 0.000 0.898 3 R CB 1.277 31.574 30.300 -0.005 0.000 1.253 3 R HN -0.219 nan 8.270 nan 0.000 0.461 4 E N 2.005 122.201 120.200 -0.008 0.000 2.458 4 E HA -0.107 4.243 4.350 0.000 0.000 0.264 4 E C 1.138 177.730 176.600 -0.014 0.000 1.097 4 E CA 0.261 56.656 56.400 -0.009 0.000 0.973 4 E CB 0.623 30.318 29.700 -0.007 0.000 0.963 4 E HN 0.672 nan 8.360 nan 0.000 0.451 5 E N 2.986 123.177 120.200 -0.015 0.000 2.338 5 E HA -0.193 4.157 4.350 0.000 0.000 0.197 5 E C 1.229 177.817 176.600 -0.019 0.000 1.007 5 E CA 0.842 57.229 56.400 -0.021 0.000 0.849 5 E CB -0.171 29.517 29.700 -0.020 0.000 0.774 5 E HN 0.368 nan 8.360 nan 0.000 0.506 6 R N 0.253 120.745 120.500 -0.013 0.000 2.127 6 R HA -0.021 4.319 4.340 0.000 0.000 0.238 6 R C 0.743 177.036 176.300 -0.010 0.000 1.134 6 R CA 0.938 57.032 56.100 -0.010 0.000 0.975 6 R CB -0.087 30.209 30.300 -0.006 0.000 0.865 6 R HN 0.155 nan 8.270 nan 0.000 0.447 7 L N 0.984 122.200 121.223 -0.012 0.000 3.100 7 L HA 0.271 4.611 4.340 0.000 0.000 0.259 7 L C 0.235 177.092 176.870 -0.022 0.000 1.316 7 L CA 0.435 55.268 54.840 -0.012 0.000 0.992 7 L CB 0.268 42.323 42.059 -0.006 0.000 1.390 7 L HN 0.157 nan 8.230 nan 0.000 0.550 8 L N -0.331 120.873 121.223 -0.031 0.000 3.439 8 L HA 0.264 4.604 4.340 0.000 0.000 0.313 8 L C 1.304 178.141 176.870 -0.054 0.000 1.292 8 L CA 0.137 54.947 54.840 -0.051 0.000 1.020 8 L CB 0.712 42.739 42.059 -0.053 0.000 1.424 8 L HN 0.188 nan 8.230 nan 0.000 0.612 9 K N 0.212 120.591 120.400 -0.035 0.000 2.402 9 K HA 0.082 4.402 4.320 0.000 0.000 0.204 9 K C 1.669 178.257 176.600 -0.019 0.000 1.056 9 K CA 0.284 56.554 56.287 -0.029 0.000 1.069 9 K CB 0.860 33.349 32.500 -0.018 0.000 0.888 9 K HN 0.204 nan 8.250 nan 0.000 0.546 10 V N -0.697 119.208 119.914 -0.016 0.000 2.307 10 V HA 0.003 4.123 4.120 0.000 0.000 0.245 10 V C 1.022 177.123 176.094 0.011 0.000 1.045 10 V CA 0.674 62.977 62.300 0.005 0.000 1.024 10 V CB -0.587 31.242 31.823 0.010 0.000 0.651 10 V HN 0.048 nan 8.190 nan 0.000 0.449 11 L N 1.751 122.971 121.223 -0.006 0.000 2.477 11 L HA 0.234 4.574 4.340 0.000 0.000 0.272 11 L C 1.607 178.478 176.870 0.002 0.000 1.157 11 L CA 0.216 55.060 54.840 0.007 0.000 0.889 11 L CB 0.381 42.422 42.059 -0.030 0.000 1.158 11 L HN 0.289 nan 8.230 nan 0.000 0.473 12 R N 2.772 123.282 120.500 0.017 0.000 2.469 12 R HA 0.490 4.830 4.340 0.000 0.000 0.250 12 R C -0.316 175.985 176.300 0.002 0.000 0.909 12 R CA 0.159 56.259 56.100 0.001 0.000 1.050 12 R CB 1.219 31.512 30.300 -0.011 0.000 1.256 12 R HN 0.670 nan 8.270 nan 0.000 0.550 13 A N 1.757 124.590 122.820 0.022 0.000 2.571 13 A HA 0.420 4.740 4.320 0.000 0.000 0.296 13 A C -2.973 174.638 177.584 0.046 0.000 1.005 13 A CA -1.058 50.987 52.037 0.013 0.000 0.682 13 A CB 1.474 20.451 19.000 -0.037 0.000 1.292 13 A HN -0.158 nan 8.150 nan 0.000 0.420 14 P HA 0.481 nan 4.420 nan 0.000 0.296 14 P C -1.213 176.097 177.300 0.016 0.000 1.306 14 P CA 0.184 63.308 63.100 0.041 0.000 0.818 14 P CB 1.027 32.734 31.700 0.012 0.000 0.969 15 H N 2.404 121.479 119.070 0.008 0.000 2.511 15 H HA 0.461 5.017 4.556 0.000 0.000 0.328 15 H C 0.450 175.782 175.328 0.006 0.000 1.044 15 H CA -0.492 55.563 56.048 0.011 0.000 1.212 15 H CB 0.994 30.799 29.762 0.071 0.000 1.428 15 H HN 0.119 nan 8.280 nan 0.000 0.483 16 V N 1.349 120.933 119.914 -0.549 0.000 3.537 16 V HA 0.292 4.412 4.120 0.000 0.000 0.315 16 V C 0.148 176.051 176.094 -0.319 0.000 1.541 16 V CA -0.458 61.663 62.300 -0.299 0.000 1.160 16 V CB -0.047 31.677 31.823 -0.165 0.000 0.998 16 V HN 0.578 nan 8.190 nan 0.000 0.473 17 S N 3.156 118.489 115.700 -0.611 0.000 2.546 17 S HA 0.261 4.731 4.470 0.000 0.000 0.290 17 S C 0.515 175.089 174.600 -0.044 0.000 1.262 17 S CA 0.396 58.439 58.200 -0.262 0.000 1.083 17 S CB -0.184 62.923 63.200 -0.156 0.000 0.859 17 S HN 0.735 nan 8.310 nan 0.000 0.495 18 E N 0.952 121.142 120.200 -0.017 0.000 5.952 18 E HA -0.252 4.098 4.350 0.000 0.000 0.178 18 E C 0.042 176.659 176.600 0.029 0.000 1.486 18 E CA 0.716 57.126 56.400 0.018 0.000 2.534 18 E CB -0.652 29.074 29.700 0.044 0.000 1.952 18 E HN 0.901 nan 8.360 nan 0.000 0.448 19 K N 0.350 120.774 120.400 0.040 0.000 2.586 19 K HA 0.161 4.481 4.320 0.000 0.000 0.280 19 K C 0.612 177.253 176.600 0.068 0.000 0.972 19 K CA 1.029 57.344 56.287 0.047 0.000 1.040 19 K CB 0.207 32.733 32.500 0.043 0.000 0.870 19 K HN 1.286 nan 8.250 nan 0.000 0.497 20 A N 1.174 124.042 122.820 0.079 0.000 3.300 20 A HA -0.179 4.141 4.320 0.000 0.000 0.234 20 A C 0.921 178.602 177.584 0.161 0.000 1.310 20 A CA 0.940 53.053 52.037 0.127 0.000 1.123 20 A CB -2.438 16.659 19.000 0.161 0.000 1.143 20 A HN 1.633 nan 8.150 nan 0.000 0.853 21 S N -3.894 111.858 115.700 0.087 0.000 2.506 21 S HA 0.164 4.634 4.470 0.000 0.000 0.255 21 S C 1.096 175.704 174.600 0.013 0.000 0.976 21 S CA 1.352 59.578 58.200 0.043 0.000 1.493 21 S CB -0.632 62.551 63.200 -0.029 0.000 1.241 21 S HN 1.710 nan 8.310 nan 0.000 0.655 22 T N -0.425 114.141 114.554 0.019 0.000 3.087 22 T HA 0.543 4.893 4.350 0.000 0.000 0.237 22 T C 2.112 176.823 174.700 0.019 0.000 0.990 22 T CA 0.789 62.893 62.100 0.007 0.000 1.160 22 T CB -0.780 68.088 68.868 -0.001 0.000 0.923 22 T HN 0.511 nan 8.240 nan 0.000 0.442 23 A N 2.454 125.292 122.820 0.032 0.000 1.873 23 A HA 0.082 4.402 4.320 0.000 0.000 0.218 23 A C 1.945 179.557 177.584 0.045 0.000 1.193 23 A CA 1.485 53.544 52.037 0.036 0.000 0.629 23 A CB -1.025 18.001 19.000 0.044 0.000 0.826 23 A HN 0.586 nan 8.150 nan 0.000 0.447 24 M N -0.594 119.050 119.600 0.072 0.000 3.709 24 M HA 0.213 4.693 4.480 0.000 0.000 0.202 24 M C 0.699 177.040 176.300 0.067 0.000 1.360 24 M CA 0.374 55.727 55.300 0.089 0.000 1.600 24 M CB -0.004 32.699 32.600 0.172 0.000 1.061 24 M HN 0.687 nan 8.290 nan 0.000 0.575 25 E N 0.205 120.426 120.200 0.035 0.000 2.652 25 E HA -0.014 4.336 4.350 0.000 0.000 0.197 25 E C 1.601 178.205 176.600 0.006 0.000 0.936 25 E CA 0.089 56.499 56.400 0.016 0.000 1.638 25 E CB 0.549 30.248 29.700 -0.002 0.000 1.884 25 E HN 0.449 nan 8.360 nan 0.000 1.005 26 K N 0.604 121.008 120.400 0.008 0.000 2.025 26 K HA -0.043 4.278 4.320 0.000 0.000 0.207 26 K C 2.101 178.706 176.600 0.009 0.000 1.049 26 K CA 1.802 58.092 56.287 0.005 0.000 0.933 26 K CB -0.138 32.365 32.500 0.006 0.000 0.714 26 K HN 0.012 nan 8.250 nan 0.000 0.438 27 S N 0.360 116.070 115.700 0.016 0.000 2.371 27 S HA -0.062 4.408 4.470 0.000 0.000 0.224 27 S C -0.308 174.301 174.600 0.016 0.000 1.029 27 S CA 1.173 59.382 58.200 0.016 0.000 0.978 27 S CB -0.392 62.820 63.200 0.020 0.000 0.833 27 S HN 0.689 nan 8.310 nan 0.000 0.466 28 N N -1.228 117.486 118.700 0.023 0.000 4.574 28 N HA 0.198 4.938 4.740 0.000 0.000 0.208 28 N C -0.727 174.808 175.510 0.041 0.000 1.237 28 N CA 0.031 53.096 53.050 0.024 0.000 0.836 28 N CB -0.159 38.341 38.487 0.021 0.000 1.504 28 N HN 0.400 nan 8.380 nan 0.000 0.492 29 T N -2.000 112.578 114.554 0.040 0.000 0.541 29 T HA -0.174 4.176 4.350 0.000 0.000 0.774 29 T C -0.704 174.026 174.700 0.051 0.000 0.992 29 T CA 0.307 62.443 62.100 0.060 0.000 4.077 29 T CB -0.964 67.961 68.868 0.096 0.000 2.303 29 T HN 1.063 nan 8.240 nan 0.000 0.398 30 I N 0.346 120.947 120.570 0.051 0.000 3.108 30 I HA 0.843 5.013 4.170 0.000 0.000 0.312 30 I C -0.639 175.509 176.117 0.052 0.000 1.095 30 I CA -1.305 60.008 61.300 0.022 0.000 1.000 30 I CB 2.081 40.064 38.000 -0.028 0.000 1.229 30 I HN 0.883 nan 8.210 nan 0.000 0.454 31 V N 4.261 124.183 119.914 0.013 0.000 3.087 31 V HA 0.625 4.745 4.120 0.000 0.000 0.306 31 V C -1.253 174.858 176.094 0.028 0.000 1.187 31 V CA -0.645 61.644 62.300 -0.018 0.000 0.999 31 V CB 2.230 33.964 31.823 -0.149 0.000 1.049 31 V HN 0.505 nan 8.190 nan 0.000 0.431 32 L N 1.883 123.158 121.223 0.086 0.000 2.643 32 L HA 0.396 4.736 4.340 0.000 0.000 0.257 32 L C -0.500 176.487 176.870 0.196 0.000 0.922 32 L CA -0.351 54.570 54.840 0.135 0.000 0.909 32 L CB 2.120 44.272 42.059 0.154 0.000 1.424 32 L HN 0.686 nan 8.230 nan 0.000 0.422 33 K N 2.434 122.975 120.400 0.235 0.000 2.430 33 K HA 0.339 4.659 4.320 0.000 0.000 0.280 33 K C -0.756 175.956 176.600 0.187 0.000 1.063 33 K CA -0.056 56.380 56.287 0.248 0.000 1.071 33 K CB 0.289 32.809 32.500 0.033 0.000 0.899 33 K HN 0.439 nan 8.250 nan 0.000 0.473 34 V N 2.869 122.923 119.914 0.232 0.000 2.325 34 V HA 0.535 4.655 4.120 0.000 0.000 0.280 34 V C 0.735 176.931 176.094 0.170 0.000 1.016 34 V CA -0.322 62.070 62.300 0.153 0.000 0.818 34 V CB 0.069 31.965 31.823 0.121 0.000 1.019 34 V HN 1.066 nan 8.190 nan 0.000 0.434 35 A N 4.926 127.821 122.820 0.125 0.000 5.330 35 A HA -0.304 4.016 4.320 0.000 0.000 0.357 35 A C 1.430 179.101 177.584 0.145 0.000 1.623 35 A CA 3.269 55.369 52.037 0.106 0.000 0.744 35 A CB -1.320 17.719 19.000 0.065 0.000 1.497 35 A HN 1.956 nan 8.150 nan 0.000 0.422 36 K N -1.437 119.023 120.400 0.101 0.000 2.313 36 K HA 0.039 4.359 4.320 0.000 0.000 0.159 36 K C 0.529 177.161 176.600 0.053 0.000 1.815 36 K CA 0.976 57.317 56.287 0.090 0.000 1.013 36 K CB -0.475 32.080 32.500 0.092 0.000 1.728 36 K HN 0.687 nan 8.250 nan 0.000 0.502 37 D N 2.275 122.702 120.400 0.046 0.000 2.178 37 D HA -0.095 4.545 4.640 0.000 0.000 0.202 37 D C 0.601 176.916 176.300 0.024 0.000 0.974 37 D CA 1.243 55.262 54.000 0.032 0.000 0.841 37 D CB 0.046 40.862 40.800 0.028 0.000 0.953 37 D HN 0.486 nan 8.370 nan 0.000 0.478 38 A N -0.511 122.324 122.820 0.024 0.000 3.033 38 A HA 0.115 4.435 4.320 0.000 0.000 0.262 38 A C 0.043 177.636 177.584 0.016 0.000 1.301 38 A CA 0.626 52.673 52.037 0.017 0.000 0.727 38 A CB -1.898 17.109 19.000 0.012 0.000 1.094 38 A HN 0.609 nan 8.150 nan 0.000 0.374 39 T N -0.686 113.880 114.554 0.019 0.000 2.658 39 T HA 0.684 5.034 4.350 0.000 0.000 0.305 39 T C 0.495 175.208 174.700 0.022 0.000 1.551 39 T CA 0.480 62.590 62.100 0.017 0.000 0.985 39 T CB 1.313 70.189 68.868 0.014 0.000 1.731 39 T HN 1.107 nan 8.240 nan 0.000 0.486 40 K N -0.607 119.805 120.400 0.021 0.000 2.493 40 K HA 0.538 4.858 4.320 0.000 0.000 0.201 40 K C 1.863 178.478 176.600 0.026 0.000 1.355 40 K CA 0.720 57.023 56.287 0.026 0.000 0.953 40 K CB -0.138 32.375 32.500 0.023 0.000 1.316 40 K HN 0.447 nan 8.250 nan 0.000 0.522 41 A N 1.499 124.331 122.820 0.019 0.000 1.898 41 A HA -0.021 4.299 4.320 0.000 0.000 0.214 41 A C 1.447 179.040 177.584 0.015 0.000 1.183 41 A CA 1.060 53.106 52.037 0.016 0.000 0.622 41 A CB -0.238 18.770 19.000 0.012 0.000 0.824 41 A HN 0.389 nan 8.150 nan 0.000 0.444 42 E N -0.255 119.952 120.200 0.013 0.000 2.482 42 E HA -0.019 4.331 4.350 0.000 0.000 0.196 42 E C 1.079 177.684 176.600 0.008 0.000 1.047 42 E CA 0.171 56.575 56.400 0.007 0.000 0.869 42 E CB 0.037 29.739 29.700 0.005 0.000 0.836 42 E HN 0.538 nan 8.360 nan 0.000 0.520 43 I N 0.436 121.017 120.570 0.019 0.000 3.081 43 I HA -0.034 4.136 4.170 0.000 0.000 0.274 43 I C 2.186 178.324 176.117 0.035 0.000 1.178 43 I CA 0.737 62.054 61.300 0.028 0.000 1.460 43 I CB -0.585 37.440 38.000 0.042 0.000 1.137 43 I HN -0.041 nan 8.210 nan 0.000 0.443 44 K N 1.860 122.280 120.400 0.034 0.000 2.021 44 K HA 0.065 4.385 4.320 0.000 0.000 0.205 44 K C 1.983 178.602 176.600 0.031 0.000 1.047 44 K CA 1.254 57.565 56.287 0.039 0.000 0.943 44 K CB -0.037 32.483 32.500 0.033 0.000 0.725 44 K HN 0.161 nan 8.250 nan 0.000 0.439 45 A N 0.110 122.940 122.820 0.017 0.000 2.248 45 A HA 0.049 4.369 4.320 0.000 0.000 0.210 45 A C 1.754 179.331 177.584 -0.011 0.000 1.174 45 A CA 1.373 53.413 52.037 0.005 0.000 0.750 45 A CB -0.524 18.477 19.000 0.001 0.000 0.780 45 A HN 0.460 nan 8.150 nan 0.000 0.478 46 A N -0.621 122.191 122.820 -0.014 0.000 1.944 46 A HA 0.229 4.549 4.320 0.000 0.000 0.207 46 A C 1.947 179.471 177.584 -0.101 0.000 1.265 46 A CA 1.034 53.035 52.037 -0.061 0.000 0.712 46 A CB -0.618 18.354 19.000 -0.047 0.000 0.915 46 A HN 0.954 nan 8.150 nan 0.000 0.470 47 V N -2.335 117.579 119.914 -0.000 0.000 3.306 47 V HA -0.080 4.040 4.120 0.000 0.000 0.264 47 V C 1.851 178.052 176.094 0.178 0.000 1.149 47 V CA 1.258 63.641 62.300 0.138 0.000 1.143 47 V CB -0.740 31.238 31.823 0.258 0.000 0.767 47 V HN 0.389 nan 8.190 nan 0.000 0.476 48 Q N 1.476 121.323 119.800 0.078 0.000 1.896 48 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 48 Q C 2.262 178.284 176.000 0.037 0.000 0.978 48 Q CA 1.904 57.745 55.803 0.063 0.000 0.850 48 Q CB -0.338 28.424 28.738 0.040 0.000 0.908 48 Q HN 0.651 nan 8.270 nan 0.000 0.431 49 K N 0.683 121.079 120.400 -0.007 0.000 1.977 49 K HA -0.102 4.218 4.320 0.000 0.000 0.218 49 K C 1.085 177.654 176.600 -0.052 0.000 1.051 49 K CA 0.792 57.064 56.287 -0.026 0.000 0.953 49 K CB -0.654 31.823 32.500 -0.037 0.000 0.727 49 K HN 0.155 nan 8.250 nan 0.000 0.445 50 L N 2.000 123.132 121.223 -0.151 0.000 2.477 50 L HA 0.096 4.436 4.340 0.000 0.000 0.272 50 L C 0.204 176.858 176.870 -0.360 0.000 1.157 50 L CA 0.047 54.690 54.840 -0.328 0.000 0.889 50 L CB -0.772 40.933 42.059 -0.590 0.000 1.158 50 L HN 0.312 nan 8.230 nan 0.000 0.473 51 F N 0.769 120.724 119.950 0.008 0.000 2.183 51 F HA -0.323 4.204 4.527 -0.000 0.000 0.318 51 F C 0.862 176.667 175.800 0.008 0.000 0.351 51 F CA 0.477 58.482 58.000 0.008 0.000 0.912 51 F CB -0.710 38.296 39.000 0.010 0.000 4.135 51 F HN 0.541 nan 8.300 nan 0.000 0.137 52 E N 0.245 120.606 120.200 0.269 0.000 2.866 52 E HA 0.249 4.599 4.350 0.000 0.000 0.149 52 E C -0.979 175.686 176.600 0.110 0.000 0.884 52 E CA 0.412 56.896 56.400 0.141 0.000 1.393 52 E CB 0.396 30.148 29.700 0.087 0.000 0.986 52 E HN 0.709 nan 8.360 nan 0.000 0.440 53 V N -0.226 119.772 119.914 0.140 0.000 2.637 53 V HA 0.444 4.564 4.120 0.000 0.000 0.296 53 V C 0.226 176.371 176.094 0.085 0.000 1.046 53 V CA -0.317 62.031 62.300 0.080 0.000 1.066 53 V CB 1.003 32.846 31.823 0.033 0.000 0.968 53 V HN 0.126 nan 8.190 nan 0.000 0.483 54 E N 3.719 123.952 120.200 0.055 0.000 2.249 54 E HA 0.656 5.006 4.350 0.000 0.000 0.280 54 E C -0.248 176.381 176.600 0.048 0.000 1.016 54 E CA -0.626 55.802 56.400 0.047 0.000 0.830 54 E CB 2.006 31.725 29.700 0.032 0.000 1.081 54 E HN 0.904 nan 8.360 nan 0.000 0.395 55 V N -0.540 119.403 119.914 0.049 0.000 3.182 55 V HA 0.502 4.622 4.120 0.000 0.000 0.308 55 V C 0.040 176.156 176.094 0.038 0.000 1.240 55 V CA -0.639 61.690 62.300 0.048 0.000 1.063 55 V CB 1.822 33.682 31.823 0.062 0.000 1.076 55 V HN 0.965 nan 8.190 nan 0.000 0.446 56 E N -0.399 119.822 120.200 0.035 0.000 2.626 56 E HA 0.488 4.838 4.350 0.000 0.000 0.194 56 E C -0.306 176.309 176.600 0.024 0.000 0.950 56 E CA 0.267 56.682 56.400 0.026 0.000 1.583 56 E CB 1.823 31.535 29.700 0.020 0.000 1.881 56 E HN 0.760 nan 8.360 nan 0.000 0.979 57 V N 0.677 120.609 119.914 0.030 0.000 3.258 57 V HA 0.506 4.626 4.120 0.000 0.000 0.299 57 V C -1.788 174.332 176.094 0.044 0.000 1.376 57 V CA -0.761 61.556 62.300 0.029 0.000 1.063 57 V CB 2.426 34.260 31.823 0.017 0.000 1.103 57 V HN 0.101 nan 8.190 nan 0.000 0.451 58 V N 2.532 122.474 119.914 0.046 0.000 2.823 58 V HA 0.612 4.732 4.120 0.000 0.000 0.312 58 V C -0.643 175.489 176.094 0.062 0.000 1.072 58 V CA -0.826 61.514 62.300 0.067 0.000 0.937 58 V CB 2.261 34.125 31.823 0.068 0.000 1.013 58 V HN 0.970 nan 8.190 nan 0.000 0.430 59 N N 0.960 119.717 118.700 0.095 0.000 2.321 59 N HA 0.758 5.498 4.740 0.000 0.000 0.299 59 N C -0.880 174.704 175.510 0.124 0.000 1.048 59 N CA -0.633 52.467 53.050 0.084 0.000 0.836 59 N CB 2.154 40.672 38.487 0.052 0.000 1.269 59 N HN 0.855 nan 8.380 nan 0.000 0.486 60 T N -0.523 114.075 114.554 0.073 0.000 2.893 60 T HA 0.785 5.135 4.350 0.000 0.000 0.291 60 T C -0.779 173.936 174.700 0.025 0.000 1.028 60 T CA -0.943 61.188 62.100 0.051 0.000 0.995 60 T CB 0.899 69.786 68.868 0.031 0.000 1.051 60 T HN 0.471 nan 8.240 nan 0.000 0.470 61 L N -0.805 120.408 121.223 -0.017 0.000 2.705 61 L HA 0.714 5.054 4.340 0.000 0.000 0.260 61 L C -1.050 175.738 176.870 -0.137 0.000 0.921 61 L CA -1.379 53.429 54.840 -0.053 0.000 0.948 61 L CB 1.026 43.070 42.059 -0.025 0.000 1.427 61 L HN 0.493 nan 8.230 nan 0.000 0.432 62 V N 2.280 122.113 119.914 -0.135 0.000 2.811 62 V HA 0.485 4.605 4.120 0.000 0.000 0.302 62 V C 0.292 176.204 176.094 -0.304 0.000 1.063 62 V CA -0.366 61.819 62.300 -0.192 0.000 1.088 62 V CB 1.390 33.145 31.823 -0.114 0.000 0.982 62 V HN 0.574 nan 8.190 nan 0.000 0.485 63 V N 3.827 123.444 119.914 -0.494 0.000 2.407 63 V HA 0.411 4.531 4.120 0.000 0.000 0.291 63 V C 0.196 176.053 176.094 -0.394 0.000 1.018 63 V CA -0.714 61.208 62.300 -0.630 0.000 0.842 63 V CB 1.214 32.202 31.823 -1.392 0.000 0.996 63 V HN 0.887 nan 8.190 nan 0.000 0.426 64 K N 3.117 123.401 120.400 -0.194 0.000 2.399 64 K HA 0.497 4.817 4.320 0.000 0.000 0.204 64 K C 1.055 177.641 176.600 -0.024 0.000 1.023 64 K CA 0.335 56.568 56.287 -0.089 0.000 1.127 64 K CB 0.876 33.337 32.500 -0.065 0.000 0.856 64 K HN 1.084 nan 8.250 nan 0.000 0.514 65 G N 2.662 111.466 108.800 0.006 0.000 2.806 65 G HA2 -0.331 3.629 3.960 0.000 0.000 0.236 65 G HA3 -0.331 3.629 3.960 0.000 0.000 0.236 65 G C -0.719 174.200 174.900 0.031 0.000 1.387 65 G CA -0.020 45.118 45.100 0.063 0.000 0.884 65 G HN 0.330 nan 8.290 nan 0.000 0.560 66 K N -2.364 118.057 120.400 0.034 0.000 2.533 66 K HA 0.760 5.080 4.320 0.000 0.000 0.284 66 K C 0.018 176.629 176.600 0.018 0.000 1.025 66 K CA -0.720 55.579 56.287 0.019 0.000 0.900 66 K CB 1.460 33.970 32.500 0.017 0.000 1.519 66 K HN 1.550 nan 8.250 nan 0.000 0.432 67 V N -1.313 118.607 119.914 0.011 0.000 3.003 67 V HA 0.495 4.615 4.120 0.000 0.000 0.305 67 V C 0.155 176.248 176.094 -0.002 0.000 1.078 67 V CA -0.150 62.154 62.300 0.007 0.000 1.083 67 V CB 0.963 32.790 31.823 0.007 0.000 1.039 67 V HN 0.936 nan 8.190 nan 0.000 0.481 68 K N 1.140 121.532 120.400 -0.013 0.000 1.829 68 K HA 0.463 4.783 4.320 0.000 0.000 0.259 68 K C -0.265 176.298 176.600 -0.061 0.000 0.791 68 K CA -1.087 55.179 56.287 -0.036 0.000 0.608 68 K CB 1.349 33.824 32.500 -0.041 0.000 2.080 68 K HN 0.934 nan 8.250 nan 0.000 0.695 69 R N 1.117 121.537 120.500 -0.133 0.000 2.756 69 R HA 0.066 4.406 4.340 0.000 0.000 0.264 69 R C -1.032 175.124 176.300 -0.241 0.000 1.026 69 R CA 0.185 56.128 56.100 -0.262 0.000 1.121 69 R CB -0.150 29.841 30.300 -0.516 0.000 0.999 69 R HN 0.602 nan 8.270 nan 0.000 0.449 70 H N -0.116 118.958 119.070 0.006 0.000 4.541 70 H HA -0.087 4.469 4.556 -0.000 0.000 0.296 70 H C 0.533 175.864 175.328 0.005 0.000 0.661 70 H CA 0.542 56.593 56.048 0.005 0.000 0.815 70 H CB -1.052 28.713 29.762 0.004 0.000 1.081 70 H HN 1.034 nan 8.280 nan 0.000 0.322 71 G N 1.650 110.529 108.800 0.131 0.000 3.088 71 G HA2 0.052 4.012 3.960 0.000 0.000 0.217 71 G HA3 0.052 4.012 3.960 0.000 0.000 0.217 71 G C 1.004 175.939 174.900 0.058 0.000 1.159 71 G CA 0.088 45.231 45.100 0.071 0.000 0.760 71 G HN 0.396 nan 8.290 nan 0.000 0.550 72 Q N -0.497 119.341 119.800 0.064 0.000 2.451 72 Q HA 0.294 4.634 4.340 0.000 0.000 0.206 72 Q C 0.731 176.739 176.000 0.013 0.000 0.947 72 Q CA 0.229 56.038 55.803 0.010 0.000 0.937 72 Q CB 0.473 29.177 28.738 -0.056 0.000 1.025 72 Q HN 0.440 nan 8.270 nan 0.000 0.511 73 R N 0.067 120.599 120.500 0.054 0.000 5.532 73 R HA 0.097 4.437 4.340 0.000 0.000 0.254 73 R C -1.866 174.486 176.300 0.086 0.000 0.953 73 R CA -0.118 56.013 56.100 0.053 0.000 1.518 73 R CB 0.096 30.418 30.300 0.036 0.000 1.203 73 R HN -0.024 nan 8.270 nan 0.000 0.691 74 I N 3.702 124.306 120.570 0.058 0.000 2.365 74 I HA 0.489 4.659 4.170 0.000 0.000 0.291 74 I C 1.064 177.209 176.117 0.046 0.000 1.004 74 I CA -0.021 61.310 61.300 0.051 0.000 1.311 74 I CB 1.095 39.114 38.000 0.032 0.000 1.401 74 I HN 0.785 nan 8.210 nan 0.000 0.491 75 G N 5.642 114.466 108.800 0.040 0.000 2.511 75 G HA2 0.755 4.715 3.960 0.000 0.000 0.318 75 G HA3 0.755 4.715 3.960 0.000 0.000 0.318 75 G C -0.933 173.979 174.900 0.019 0.000 1.210 75 G CA -0.721 44.400 45.100 0.035 0.000 0.969 75 G HN 0.628 nan 8.290 nan 0.000 0.484 76 R N -0.048 120.465 120.500 0.021 0.000 2.626 76 R HA 0.404 4.744 4.340 0.000 0.000 0.274 76 R C -0.364 175.953 176.300 0.028 0.000 1.031 76 R CA -0.833 55.279 56.100 0.021 0.000 0.898 76 R CB 1.624 31.936 30.300 0.021 0.000 1.222 76 R HN 0.581 nan 8.270 nan 0.000 0.455 77 R N 1.583 122.104 120.500 0.035 0.000 2.640 77 R HA 0.098 4.438 4.340 0.000 0.000 0.270 77 R C -0.199 176.143 176.300 0.070 0.000 1.024 77 R CA 0.363 56.495 56.100 0.052 0.000 1.085 77 R CB 0.446 30.791 30.300 0.075 0.000 0.963 77 R HN 0.537 nan 8.270 nan 0.000 0.426 78 S N 2.029 117.774 115.700 0.075 0.000 2.572 78 S HA 0.026 4.496 4.470 0.000 0.000 0.279 78 S C -0.084 174.630 174.600 0.191 0.000 1.341 78 S CA -0.453 57.805 58.200 0.096 0.000 1.043 78 S CB 0.442 63.682 63.200 0.067 0.000 0.887 78 S HN 0.408 nan 8.310 nan 0.000 0.516 79 D N 1.660 122.164 120.400 0.172 0.000 2.340 79 D HA 0.537 5.177 4.640 0.000 0.000 0.251 79 D C 0.296 176.783 176.300 0.312 0.000 1.080 79 D CA -0.366 53.751 54.000 0.194 0.000 0.971 79 D CB 0.832 41.663 40.800 0.053 0.000 1.137 79 D HN 0.668 nan 8.370 nan 0.000 0.475 80 W N -1.517 119.770 121.300 -0.023 0.000 2.894 80 W HA 0.495 5.155 4.660 0.000 0.000 0.424 80 W C -1.453 175.053 176.519 -0.022 0.000 1.072 80 W CA -0.787 56.545 57.345 -0.022 0.000 1.194 80 W CB 0.592 30.034 29.460 -0.030 0.000 1.471 80 W HN 0.051 nan 8.180 nan 0.000 0.608 81 K N 1.026 121.524 120.400 0.164 0.000 2.375 81 K HA 0.457 4.777 4.320 0.000 0.000 0.249 81 K C -0.972 175.609 176.600 -0.032 0.000 0.942 81 K CA -0.936 55.300 56.287 -0.084 0.000 0.806 81 K CB 3.432 35.933 32.500 0.001 0.000 1.227 81 K HN 0.290 nan 8.250 nan 0.000 0.430 82 K N 1.294 121.532 120.400 -0.269 0.000 2.182 82 K HA 0.630 4.950 4.320 0.000 0.000 0.262 82 K C -1.558 175.022 176.600 -0.034 0.000 0.957 82 K CA -0.529 55.687 56.287 -0.119 0.000 0.842 82 K CB 1.616 33.941 32.500 -0.291 0.000 1.099 82 K HN 0.712 nan 8.250 nan 0.000 0.438 83 A N 4.017 126.856 122.820 0.032 0.000 2.374 83 A HA 0.397 4.717 4.320 0.000 0.000 0.305 83 A C -1.734 175.890 177.584 0.068 0.000 1.053 83 A CA -0.659 51.425 52.037 0.079 0.000 0.726 83 A CB 0.494 19.552 19.000 0.097 0.000 1.229 83 A HN 0.744 nan 8.150 nan 0.000 0.431 84 Y N 2.604 122.934 120.300 0.050 0.000 2.486 84 Y HA 0.217 4.767 4.550 -0.000 0.000 0.348 84 Y C 1.558 177.486 175.900 0.047 0.000 1.000 84 Y CA -0.126 58.002 58.100 0.047 0.000 1.253 84 Y CB 0.994 39.471 38.460 0.030 0.000 1.140 84 Y HN 0.452 nan 8.280 nan 0.000 0.526 85 V N 1.244 121.271 119.914 0.187 0.000 2.343 85 V HA -0.256 3.864 4.120 0.000 0.000 0.247 85 V C 0.836 177.000 176.094 0.117 0.000 1.051 85 V CA 1.802 64.183 62.300 0.136 0.000 1.036 85 V CB -1.052 30.843 31.823 0.120 0.000 0.654 85 V HN 1.078 nan 8.190 nan 0.000 0.451 86 T N 0.565 115.191 114.554 0.119 0.000 3.460 86 T HA -0.169 4.181 4.350 0.000 0.000 0.416 86 T C -0.290 174.446 174.700 0.060 0.000 0.766 86 T CA 0.008 62.157 62.100 0.082 0.000 2.180 86 T CB -2.143 66.760 68.868 0.058 0.000 1.712 86 T HN 0.332 nan 8.240 nan 0.000 0.723 87 L N 1.344 122.600 121.223 0.056 0.000 2.483 87 L HA 0.236 4.576 4.340 0.000 0.000 0.276 87 L C 1.776 178.665 176.870 0.031 0.000 1.213 87 L CA 0.056 54.920 54.840 0.041 0.000 0.843 87 L CB 0.481 42.558 42.059 0.030 0.000 1.107 87 L HN 0.392 nan 8.230 nan 0.000 0.487 88 K N 1.259 121.675 120.400 0.027 0.000 2.240 88 K HA 0.033 4.353 4.320 0.000 0.000 0.202 88 K C 0.671 177.281 176.600 0.016 0.000 1.053 88 K CA 0.787 57.087 56.287 0.021 0.000 0.973 88 K CB 0.598 33.111 32.500 0.022 0.000 0.924 88 K HN 0.654 nan 8.250 nan 0.000 0.477 89 E N -1.625 118.585 120.200 0.017 0.000 2.749 89 E HA 0.167 4.517 4.350 0.000 0.000 0.157 89 E C 0.271 176.878 176.600 0.011 0.000 0.887 89 E CA 0.213 56.621 56.400 0.012 0.000 1.369 89 E CB 0.634 30.341 29.700 0.012 0.000 1.005 89 E HN 0.349 nan 8.360 nan 0.000 0.469 90 G N 0.598 109.405 108.800 0.013 0.000 2.777 90 G HA2 -0.141 3.819 3.960 0.000 0.000 0.211 90 G HA3 -0.141 3.819 3.960 0.000 0.000 0.211 90 G C 1.106 176.004 174.900 -0.003 0.000 1.149 90 G CA 0.291 45.397 45.100 0.009 0.000 0.785 90 G HN 0.178 nan 8.290 nan 0.000 0.536 91 Q N 1.532 121.332 119.800 0.000 0.000 2.408 91 Q HA 0.029 4.369 4.340 0.000 0.000 0.214 91 Q C 0.195 176.190 176.000 -0.008 0.000 0.957 91 Q CA 0.680 56.480 55.803 -0.005 0.000 0.965 91 Q CB -0.712 28.027 28.738 0.003 0.000 0.991 91 Q HN 0.615 nan 8.270 nan 0.000 0.505 92 N N -0.361 118.334 118.700 -0.008 0.000 2.142 92 N HA 0.318 5.058 4.740 0.000 0.000 0.233 92 N C -0.222 175.281 175.510 -0.010 0.000 1.335 92 N CA -0.189 52.857 53.050 -0.007 0.000 0.837 92 N CB 0.614 39.099 38.487 -0.003 0.000 1.238 92 N HN 0.184 nan 8.380 nan 0.000 0.501 93 L N 0.000 121.213 121.223 -0.017 0.000 2.949 93 L HA 0.000 4.340 4.340 0.000 0.000 0.249 93 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 93 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502