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 3gzm_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSLKSTFDDI KKIISKQLSV EEDKIQMNSN FTKDLGADSL DLVELIMALE DATA SEQUENCE EKFNVTISDQ DALKINTVQD AIDYIEKNNK Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.220 63.200 0.033 0.000 0.593 2 S N 1.056 116.779 115.700 0.040 0.000 2.368 2 S HA -0.138 4.333 4.470 0.001 0.000 0.225 2 S C 1.774 176.410 174.600 0.060 0.000 1.030 2 S CA 1.345 59.573 58.200 0.047 0.000 0.999 2 S CB -0.815 62.405 63.200 0.032 0.000 0.844 2 S HN 1.053 nan 8.310 nan 0.000 0.459 3 L N 1.609 122.861 121.223 0.048 0.000 2.093 3 L HA 0.153 4.494 4.340 0.001 0.000 0.208 3 L C 2.402 179.340 176.870 0.114 0.000 1.085 3 L CA 1.921 56.794 54.840 0.055 0.000 0.755 3 L CB -0.851 41.218 42.059 0.016 0.000 0.904 3 L HN 0.274 nan 8.230 nan 0.000 0.435 4 K N -0.727 119.742 120.400 0.115 0.000 2.057 4 K HA -0.074 4.247 4.320 0.001 0.000 0.206 4 K C 2.147 178.855 176.600 0.180 0.000 1.050 4 K CA 1.731 58.125 56.287 0.178 0.000 0.935 4 K CB -0.462 32.118 32.500 0.132 0.000 0.715 4 K HN 0.330 nan 8.250 nan 0.000 0.439 5 S N -0.239 115.539 115.700 0.129 0.000 2.370 5 S HA -0.141 4.330 4.470 0.001 0.000 0.226 5 S C 1.800 176.503 174.600 0.173 0.000 1.033 5 S CA 1.880 60.154 58.200 0.124 0.000 1.011 5 S CB -0.535 62.726 63.200 0.101 0.000 0.852 5 S HN 0.521 nan 8.310 nan 0.000 0.457 6 T N 1.459 116.123 114.554 0.183 0.000 2.737 6 T HA -0.032 4.319 4.350 0.001 0.000 0.265 6 T C 1.430 176.270 174.700 0.233 0.000 1.038 6 T CA 1.132 63.354 62.100 0.203 0.000 1.144 6 T CB -0.511 68.389 68.868 0.054 0.000 0.866 6 T HN 0.476 nan 8.240 nan 0.000 0.434 7 F N 2.281 122.270 119.950 0.066 0.000 2.069 7 F HA -0.225 4.303 4.527 0.000 0.000 0.298 7 F C 2.058 177.917 175.800 0.099 0.000 1.113 7 F CA 1.401 59.441 58.000 0.066 0.000 1.214 7 F CB -0.100 38.924 39.000 0.040 0.000 0.978 7 F HN 0.048 nan 8.300 nan 0.000 0.474 8 D N 0.449 120.813 120.400 -0.060 0.000 2.149 8 D HA -0.184 4.457 4.640 0.001 0.000 0.198 8 D C 1.844 178.094 176.300 -0.083 0.000 0.990 8 D CA 1.428 55.324 54.000 -0.173 0.000 0.839 8 D CB -0.524 40.256 40.800 -0.034 0.000 0.948 8 D HN 0.372 nan 8.370 nan 0.000 0.460 9 D N -0.044 120.399 120.400 0.072 0.000 2.123 9 D HA -0.029 4.612 4.640 0.001 0.000 0.200 9 D C 2.291 178.697 176.300 0.178 0.000 0.976 9 D CA 0.274 54.348 54.000 0.124 0.000 0.831 9 D CB -0.085 40.854 40.800 0.232 0.000 0.974 9 D HN 0.243 nan 8.370 nan 0.000 0.469 10 I N 0.775 121.517 120.570 0.287 0.000 2.315 10 I HA -0.225 3.946 4.170 0.001 0.000 0.248 10 I C 2.238 178.399 176.117 0.072 0.000 1.117 10 I CA 0.983 62.435 61.300 0.253 0.000 1.404 10 I CB 0.062 38.202 38.000 0.232 0.000 1.071 10 I HN -0.092 nan 8.210 nan 0.000 0.419 11 K N 0.533 120.874 120.400 -0.099 0.000 2.097 11 K HA -0.229 4.091 4.320 0.001 0.000 0.206 11 K C 2.124 178.680 176.600 -0.072 0.000 1.049 11 K CA 1.357 57.550 56.287 -0.156 0.000 0.933 11 K CB -0.061 32.205 32.500 -0.389 0.000 0.717 11 K HN 0.041 nan 8.250 nan 0.000 0.442 12 K N 1.038 121.400 120.400 -0.063 0.000 2.009 12 K HA -0.099 4.221 4.320 0.001 0.000 0.210 12 K C 1.848 178.433 176.600 -0.025 0.000 1.049 12 K CA 1.354 57.615 56.287 -0.044 0.000 0.929 12 K CB -0.134 32.338 32.500 -0.047 0.000 0.714 12 K HN 0.058 nan 8.250 nan 0.000 0.440 13 I N 0.295 120.860 120.570 -0.008 0.000 2.163 13 I HA -0.308 3.863 4.170 0.001 0.000 0.243 13 I C 2.052 178.166 176.117 -0.005 0.000 1.085 13 I CA 1.383 62.680 61.300 -0.004 0.000 1.347 13 I CB -0.282 37.735 38.000 0.029 0.000 1.044 13 I HN 0.143 nan 8.210 nan 0.000 0.408 14 I N 0.424 121.003 120.570 0.015 0.000 2.252 14 I HA -0.253 3.917 4.170 0.001 0.000 0.245 14 I C 2.765 178.892 176.117 0.016 0.000 1.102 14 I CA 1.491 62.804 61.300 0.020 0.000 1.385 14 I CB -0.430 37.627 38.000 0.095 0.000 1.064 14 I HN 0.307 nan 8.210 nan 0.000 0.414 15 S N 1.041 116.747 115.700 0.009 0.000 2.359 15 S HA -0.264 4.207 4.470 0.001 0.000 0.224 15 S C 2.098 176.696 174.600 -0.003 0.000 1.035 15 S CA 1.209 59.411 58.200 0.003 0.000 1.018 15 S CB -0.430 62.764 63.200 -0.010 0.000 0.876 15 S HN 0.366 nan 8.310 nan 0.000 0.448 16 K N 1.088 121.481 120.400 -0.012 0.000 2.062 16 K HA -0.059 4.262 4.320 0.001 0.000 0.205 16 K C 2.337 178.927 176.600 -0.016 0.000 1.051 16 K CA 1.293 57.570 56.287 -0.015 0.000 0.941 16 K CB -0.353 32.134 32.500 -0.022 0.000 0.719 16 K HN 0.486 nan 8.250 nan 0.000 0.440 17 Q N 0.314 120.101 119.800 -0.021 0.000 2.046 17 Q HA -0.076 4.264 4.340 0.001 0.000 0.200 17 Q C 2.125 178.113 176.000 -0.020 0.000 0.975 17 Q CA 1.145 56.930 55.803 -0.029 0.000 0.836 17 Q CB -0.001 28.707 28.738 -0.050 0.000 0.896 17 Q HN 0.346 nan 8.270 nan 0.000 0.428 18 L N 0.388 121.606 121.223 -0.008 0.000 2.607 18 L HA 0.126 4.467 4.340 0.001 0.000 0.228 18 L C 0.130 177.007 176.870 0.012 0.000 1.123 18 L CA -0.211 54.633 54.840 0.007 0.000 0.890 18 L CB 0.234 42.311 42.059 0.030 0.000 1.103 18 L HN -0.016 nan 8.230 nan 0.000 0.468 19 S N 0.641 116.345 115.700 0.006 0.000 3.697 19 S HA -0.104 4.367 4.470 0.001 0.000 0.388 19 S C -0.118 174.490 174.600 0.014 0.000 0.941 19 S CA 0.635 58.839 58.200 0.007 0.000 1.247 19 S CB -1.590 61.613 63.200 0.005 0.000 0.904 19 S HN 0.387 nan 8.310 nan 0.000 0.518 20 V N -1.806 118.118 119.914 0.018 0.000 3.007 20 V HA 0.819 4.940 4.120 0.001 0.000 0.311 20 V C -0.067 176.038 176.094 0.019 0.000 1.120 20 V CA -1.393 60.921 62.300 0.024 0.000 0.980 20 V CB 2.061 33.908 31.823 0.039 0.000 1.033 20 V HN 0.500 nan 8.190 nan 0.000 0.429 21 E N 0.995 121.206 120.200 0.019 0.000 2.338 21 E HA 0.278 4.629 4.350 0.001 0.000 0.272 21 E C 0.301 176.909 176.600 0.014 0.000 1.029 21 E CA -0.241 56.167 56.400 0.013 0.000 0.872 21 E CB 1.348 31.056 29.700 0.013 0.000 1.015 21 E HN 0.715 nan 8.360 nan 0.000 0.417 22 E N 1.996 122.196 120.200 0.000 0.000 2.219 22 E HA -0.229 4.122 4.350 0.001 0.000 0.198 22 E C 0.731 177.336 176.600 0.008 0.000 0.998 22 E CA 1.304 57.695 56.400 -0.014 0.000 0.818 22 E CB 0.029 29.702 29.700 -0.045 0.000 0.741 22 E HN 0.554 nan 8.360 nan 0.000 0.477 23 D N 0.274 120.687 120.400 0.021 0.000 2.269 23 D HA -0.068 4.573 4.640 0.001 0.000 0.208 23 D C 1.270 177.604 176.300 0.056 0.000 0.963 23 D CA 0.873 54.897 54.000 0.040 0.000 0.864 23 D CB 0.088 40.906 40.800 0.031 0.000 0.936 23 D HN 0.075 nan 8.370 nan 0.000 0.505 24 K N -0.102 120.328 120.400 0.049 0.000 2.426 24 K HA 0.154 4.475 4.320 0.001 0.000 0.193 24 K C 0.344 176.991 176.600 0.078 0.000 1.028 24 K CA 0.101 56.421 56.287 0.055 0.000 1.047 24 K CB 0.802 33.327 32.500 0.042 0.000 0.821 24 K HN 0.165 nan 8.250 nan 0.000 0.513 25 I N 2.642 123.269 120.570 0.095 0.000 2.312 25 I HA 0.063 4.234 4.170 0.001 0.000 0.291 25 I C 0.133 176.407 176.117 0.261 0.000 1.031 25 I CA -0.345 61.041 61.300 0.142 0.000 1.293 25 I CB 0.798 38.861 38.000 0.104 0.000 1.403 25 I HN -0.019 nan 8.210 nan 0.000 0.484 26 Q N 5.024 124.964 119.800 0.234 0.000 2.445 26 Q HA 0.458 4.799 4.340 0.001 0.000 0.281 26 Q C 0.700 176.766 176.000 0.110 0.000 1.101 26 Q CA -0.985 54.949 55.803 0.218 0.000 0.833 26 Q CB 1.896 30.674 28.738 0.066 0.000 1.416 26 Q HN 0.558 nan 8.270 nan 0.000 0.451 27 M N 1.322 120.798 119.600 -0.208 0.000 2.106 27 M HA -0.188 4.292 4.480 0.001 0.000 0.259 27 M C 1.126 177.355 176.300 -0.118 0.000 1.068 27 M CA 1.808 56.956 55.300 -0.253 0.000 1.100 27 M CB -0.826 31.543 32.600 -0.384 0.000 1.351 27 M HN 0.624 nan 8.290 nan 0.000 0.404 28 N N -0.433 118.207 118.700 -0.100 0.000 2.268 28 N HA 0.013 4.754 4.740 0.001 0.000 0.204 28 N C -0.400 175.050 175.510 -0.100 0.000 1.124 28 N CA -0.028 52.964 53.050 -0.097 0.000 0.838 28 N CB -0.278 38.160 38.487 -0.081 0.000 0.994 28 N HN -0.042 nan 8.380 nan 0.000 0.489 29 S N 1.241 116.891 115.700 -0.082 0.000 2.537 29 S HA -0.012 4.459 4.470 0.001 0.000 0.286 29 S C 0.048 174.510 174.600 -0.231 0.000 1.299 29 S CA -0.346 57.801 58.200 -0.089 0.000 1.067 29 S CB 0.021 63.215 63.200 -0.009 0.000 0.864 29 S HN 0.559 nan 8.310 nan 0.000 0.494 30 N N 1.451 120.038 118.700 -0.188 0.000 2.426 30 N HA 0.303 5.043 4.740 0.001 0.000 0.275 30 N C 0.402 175.822 175.510 -0.150 0.000 1.019 30 N CA -0.569 52.325 53.050 -0.259 0.000 0.941 30 N CB 0.285 38.693 38.487 -0.132 0.000 1.123 30 N HN 0.372 nan 8.380 nan 0.000 0.486 31 F N 0.979 120.940 119.950 0.018 0.000 2.161 31 F HA -0.173 4.353 4.527 -0.001 0.000 0.300 31 F C 2.669 178.477 175.800 0.013 0.000 1.089 31 F CA 1.383 59.394 58.000 0.018 0.000 1.282 31 F CB -0.940 38.069 39.000 0.014 0.000 1.010 31 F HN 0.621 nan 8.300 nan 0.000 0.485 32 T N -2.448 112.219 114.554 0.189 0.000 2.939 32 T HA -0.019 4.331 4.350 0.001 0.000 0.254 32 T C 1.876 176.612 174.700 0.061 0.000 1.041 32 T CA 0.683 62.849 62.100 0.109 0.000 1.142 32 T CB -0.301 68.618 68.868 0.086 0.000 0.874 32 T HN 0.159 nan 8.240 nan 0.000 0.452 33 K N 1.043 121.464 120.400 0.034 0.000 2.062 33 K HA -0.002 4.318 4.320 0.001 0.000 0.205 33 K C 1.991 178.601 176.600 0.017 0.000 1.051 33 K CA 1.560 57.856 56.287 0.016 0.000 0.941 33 K CB 0.005 32.503 32.500 -0.004 0.000 0.719 33 K HN 0.434 nan 8.250 nan 0.000 0.440 34 D N 0.149 120.559 120.400 0.017 0.000 2.323 34 D HA 0.038 4.679 4.640 0.001 0.000 0.218 34 D C 1.564 177.890 176.300 0.044 0.000 0.973 34 D CA 0.768 54.781 54.000 0.021 0.000 0.890 34 D CB 0.479 41.285 40.800 0.009 0.000 1.011 34 D HN 0.099 nan 8.370 nan 0.000 0.499 35 L N -0.099 121.167 121.223 0.072 0.000 2.693 35 L HA 0.291 4.632 4.340 0.001 0.000 0.235 35 L C 1.193 178.113 176.870 0.083 0.000 1.127 35 L CA 0.094 54.990 54.840 0.095 0.000 0.914 35 L CB 0.512 42.665 42.059 0.157 0.000 1.193 35 L HN 0.019 nan 8.230 nan 0.000 0.502 36 G N 1.008 109.850 108.800 0.070 0.000 2.160 36 G HA2 -0.290 3.671 3.960 0.001 0.000 0.251 36 G HA3 -0.290 3.671 3.960 0.001 0.000 0.251 36 G C 0.447 175.378 174.900 0.052 0.000 1.008 36 G CA 0.158 45.289 45.100 0.052 0.000 0.724 36 G HN 0.510 nan 8.290 nan 0.000 0.514 37 A N 0.186 123.051 122.820 0.075 0.000 2.462 37 A HA 0.535 4.856 4.320 0.001 0.000 0.243 37 A C 0.756 178.362 177.584 0.036 0.000 1.076 37 A CA 0.767 52.835 52.037 0.052 0.000 0.773 37 A CB 0.337 19.377 19.000 0.066 0.000 1.010 37 A HN 0.926 nan 8.150 nan 0.000 0.493 38 D N 0.990 121.399 120.400 0.016 0.000 2.564 38 D HA 0.570 5.211 4.640 0.001 0.000 0.273 38 D C 1.241 177.543 176.300 0.003 0.000 1.192 38 D CA 0.125 54.132 54.000 0.012 0.000 1.080 38 D CB 0.289 41.094 40.800 0.007 0.000 1.160 38 D HN 0.401 nan 8.370 nan 0.000 0.607 39 S N -0.728 114.973 115.700 0.001 0.000 2.368 39 S HA -0.111 4.360 4.470 0.001 0.000 0.224 39 S C 1.812 176.403 174.600 -0.015 0.000 1.029 39 S CA 1.568 59.765 58.200 -0.004 0.000 0.988 39 S CB -0.736 62.463 63.200 -0.002 0.000 0.838 39 S HN 0.463 nan 8.310 nan 0.000 0.462 40 L N 1.572 122.786 121.223 -0.015 0.000 2.083 40 L HA -0.115 4.226 4.340 0.001 0.000 0.209 40 L C 1.512 178.362 176.870 -0.033 0.000 1.083 40 L CA 1.977 56.804 54.840 -0.021 0.000 0.752 40 L CB -0.591 41.458 42.059 -0.016 0.000 0.899 40 L HN 0.271 nan 8.230 nan 0.000 0.433 41 D N -0.361 120.019 120.400 -0.033 0.000 2.123 41 D HA -0.205 4.436 4.640 0.001 0.000 0.196 41 D C 2.308 178.556 176.300 -0.088 0.000 0.992 41 D CA 1.732 55.701 54.000 -0.051 0.000 0.833 41 D CB -0.159 40.618 40.800 -0.038 0.000 0.954 41 D HN 0.406 nan 8.370 nan 0.000 0.455 42 L N 0.443 121.620 121.223 -0.076 0.000 2.017 42 L HA -0.156 4.185 4.340 0.001 0.000 0.208 42 L C 2.650 179.459 176.870 -0.101 0.000 1.073 42 L CA 0.677 55.454 54.840 -0.105 0.000 0.745 42 L CB -0.527 41.504 42.059 -0.046 0.000 0.894 42 L HN -0.062 nan 8.230 nan 0.000 0.432 43 V N 0.008 119.883 119.914 -0.065 0.000 2.255 43 V HA -0.291 3.830 4.120 0.001 0.000 0.247 43 V C 2.401 178.458 176.094 -0.063 0.000 1.051 43 V CA 1.947 64.213 62.300 -0.056 0.000 1.018 43 V CB -0.510 31.291 31.823 -0.037 0.000 0.641 43 V HN 0.464 nan 8.190 nan 0.000 0.445 44 E N -0.239 119.924 120.200 -0.063 0.000 2.110 44 E HA -0.181 4.170 4.350 0.001 0.000 0.193 44 E C 2.255 178.807 176.600 -0.079 0.000 0.988 44 E CA 1.084 57.448 56.400 -0.060 0.000 0.804 44 E CB -0.178 29.492 29.700 -0.051 0.000 0.745 44 E HN 0.504 nan 8.360 nan 0.000 0.458 45 L N 0.815 121.964 121.223 -0.123 0.000 2.017 45 L HA -0.212 4.129 4.340 0.001 0.000 0.208 45 L C 2.436 179.227 176.870 -0.133 0.000 1.073 45 L CA 0.707 55.445 54.840 -0.171 0.000 0.745 45 L CB -0.334 41.518 42.059 -0.344 0.000 0.894 45 L HN 0.206 nan 8.230 nan 0.000 0.432 46 I N -0.606 119.886 120.570 -0.130 0.000 2.163 46 I HA -0.317 3.854 4.170 0.001 0.000 0.243 46 I C 2.683 178.775 176.117 -0.042 0.000 1.085 46 I CA 1.618 62.865 61.300 -0.089 0.000 1.347 46 I CB -0.828 37.117 38.000 -0.090 0.000 1.044 46 I HN 0.323 nan 8.210 nan 0.000 0.408 47 M N 0.480 120.056 119.600 -0.041 0.000 2.108 47 M HA -0.194 4.286 4.480 0.001 0.000 0.261 47 M C 2.520 178.815 176.300 -0.008 0.000 1.066 47 M CA 2.050 57.338 55.300 -0.021 0.000 1.107 47 M CB -1.315 31.270 32.600 -0.026 0.000 1.356 47 M HN 0.276 nan 8.290 nan 0.000 0.406 48 A N 0.400 123.209 122.820 -0.018 0.000 1.898 48 A HA -0.107 4.214 4.320 0.001 0.000 0.216 48 A C 2.274 179.878 177.584 0.034 0.000 1.181 48 A CA 1.205 53.236 52.037 -0.010 0.000 0.620 48 A CB -0.894 18.090 19.000 -0.026 0.000 0.819 48 A HN 0.482 nan 8.150 nan 0.000 0.442 49 L N -0.666 120.606 121.223 0.083 0.000 2.042 49 L HA -0.240 4.100 4.340 0.001 0.000 0.210 49 L C 2.589 179.605 176.870 0.245 0.000 1.076 49 L CA 1.821 56.806 54.840 0.241 0.000 0.749 49 L CB -0.725 41.444 42.059 0.185 0.000 0.893 49 L HN 0.468 nan 8.230 nan 0.000 0.432 50 E N -0.125 120.150 120.200 0.124 0.000 2.077 50 E HA -0.266 4.085 4.350 0.001 0.000 0.193 50 E C 2.088 178.744 176.600 0.093 0.000 0.989 50 E CA 1.287 57.757 56.400 0.116 0.000 0.800 50 E CB 0.016 29.753 29.700 0.061 0.000 0.746 50 E HN 0.361 nan 8.360 nan 0.000 0.452 51 E N 1.329 121.555 120.200 0.044 0.000 2.051 51 E HA -0.225 4.126 4.350 0.001 0.000 0.192 51 E C 1.888 178.463 176.600 -0.041 0.000 0.991 51 E CA 1.439 57.840 56.400 0.002 0.000 0.799 51 E CB 0.016 29.705 29.700 -0.018 0.000 0.748 51 E HN -0.086 nan 8.360 nan 0.000 0.449 52 K N -0.472 119.868 120.400 -0.100 0.000 2.025 52 K HA -0.062 4.259 4.320 0.001 0.000 0.207 52 K C 1.185 177.549 176.600 -0.393 0.000 1.049 52 K CA 1.478 57.566 56.287 -0.331 0.000 0.933 52 K CB -0.417 31.726 32.500 -0.596 0.000 0.714 52 K HN 0.222 nan 8.250 nan 0.000 0.438 53 F N 0.812 120.779 119.950 0.029 0.000 2.641 53 F HA 0.301 4.828 4.527 0.001 0.000 0.302 53 F C -0.334 175.489 175.800 0.039 0.000 1.098 53 F CA -0.341 57.682 58.000 0.039 0.000 1.318 53 F CB -0.749 38.285 39.000 0.058 0.000 1.035 53 F HN 0.040 nan 8.300 nan 0.000 0.551 54 N N 0.932 119.716 118.700 0.141 0.000 2.689 54 N HA -0.156 4.585 4.740 0.001 0.000 0.263 54 N C -0.644 174.942 175.510 0.127 0.000 0.987 54 N CA 0.321 53.431 53.050 0.102 0.000 0.782 54 N CB -0.782 37.741 38.487 0.060 0.000 0.903 54 N HN 0.224 nan 8.380 nan 0.000 0.547 55 V N -3.305 116.709 119.914 0.167 0.000 3.019 55 V HA 0.745 4.866 4.120 0.001 0.000 0.317 55 V C 0.505 176.697 176.094 0.163 0.000 1.094 55 V CA -0.625 61.780 62.300 0.174 0.000 1.000 55 V CB 2.316 34.284 31.823 0.241 0.000 1.060 55 V HN 0.004 nan 8.190 nan 0.000 0.443 56 T N 3.522 118.181 114.554 0.176 0.000 2.779 56 T HA 0.689 5.040 4.350 0.001 0.000 0.280 56 T C -0.344 174.474 174.700 0.196 0.000 0.987 56 T CA 0.006 62.192 62.100 0.145 0.000 0.966 56 T CB 0.738 69.669 68.868 0.105 0.000 0.933 56 T HN 0.617 nan 8.240 nan 0.000 0.442 57 I N 3.313 123.919 120.570 0.060 0.000 2.355 57 I HA 0.291 4.462 4.170 0.001 0.000 0.288 57 I C 0.905 176.980 176.117 -0.070 0.000 0.999 57 I CA -0.785 60.444 61.300 -0.118 0.000 1.163 57 I CB 1.556 39.369 38.000 -0.311 0.000 1.316 57 I HN 0.647 nan 8.210 nan 0.000 0.454 58 S N 3.014 118.694 115.700 -0.034 0.000 2.584 58 S HA 0.073 4.544 4.470 0.001 0.000 0.270 58 S C 0.730 175.302 174.600 -0.046 0.000 1.346 58 S CA -0.455 57.737 58.200 -0.014 0.000 1.018 58 S CB 1.050 64.261 63.200 0.018 0.000 0.899 58 S HN 0.564 nan 8.310 nan 0.000 0.542 59 D N 1.609 121.993 120.400 -0.027 0.000 2.133 59 D HA -0.125 4.516 4.640 0.001 0.000 0.195 59 D C 2.058 178.341 176.300 -0.029 0.000 0.997 59 D CA 1.799 55.782 54.000 -0.029 0.000 0.840 59 D CB -0.399 40.392 40.800 -0.016 0.000 0.947 59 D HN 0.730 nan 8.370 nan 0.000 0.452 60 Q N 0.193 119.983 119.800 -0.017 0.000 2.079 60 Q HA -0.092 4.249 4.340 0.001 0.000 0.200 60 Q C 1.651 177.640 176.000 -0.019 0.000 0.974 60 Q CA 1.148 56.945 55.803 -0.010 0.000 0.840 60 Q CB 0.033 28.774 28.738 0.005 0.000 0.898 60 Q HN 0.216 nan 8.270 nan 0.000 0.430 61 D N 0.131 120.509 120.400 -0.036 0.000 2.178 61 D HA -0.075 4.565 4.640 0.001 0.000 0.202 61 D C 1.699 177.924 176.300 -0.126 0.000 0.974 61 D CA 1.149 55.108 54.000 -0.068 0.000 0.841 61 D CB -0.222 40.517 40.800 -0.102 0.000 0.953 61 D HN 0.277 nan 8.370 nan 0.000 0.478 62 A N 0.748 123.489 122.820 -0.132 0.000 1.978 62 A HA -0.145 4.175 4.320 0.001 0.000 0.220 62 A C 2.272 179.829 177.584 -0.044 0.000 1.170 62 A CA 0.885 52.855 52.037 -0.112 0.000 0.636 62 A CB -0.762 18.183 19.000 -0.093 0.000 0.810 62 A HN 0.250 nan 8.150 nan 0.000 0.448 63 L N -1.143 120.064 121.223 -0.027 0.000 2.362 63 L HA -0.108 4.233 4.340 0.001 0.000 0.219 63 L C 1.809 178.685 176.870 0.010 0.000 1.134 63 L CA 1.077 55.916 54.840 -0.002 0.000 0.807 63 L CB -0.271 41.787 42.059 -0.001 0.000 0.927 63 L HN 0.329 nan 8.230 nan 0.000 0.447 64 K N 0.241 120.642 120.400 0.002 0.000 2.437 64 K HA 0.248 4.569 4.320 0.001 0.000 0.198 64 K C 0.131 176.747 176.600 0.027 0.000 1.024 64 K CA 0.117 56.413 56.287 0.015 0.000 1.148 64 K CB 0.429 32.940 32.500 0.019 0.000 0.860 64 K HN 0.258 nan 8.250 nan 0.000 0.515 65 I N 1.365 121.961 120.570 0.043 0.000 2.388 65 I HA 0.107 4.278 4.170 0.001 0.000 0.281 65 I C 0.224 176.449 176.117 0.180 0.000 1.046 65 I CA -0.246 61.116 61.300 0.103 0.000 1.187 65 I CB 0.948 39.007 38.000 0.097 0.000 1.351 65 I HN 0.125 nan 8.210 nan 0.000 0.472 66 N N 2.358 121.090 118.700 0.055 0.000 2.414 66 N HA 0.037 4.778 4.740 0.001 0.000 0.177 66 N C 0.340 175.611 175.510 -0.399 0.000 1.062 66 N CA 0.233 53.267 53.050 -0.026 0.000 0.890 66 N CB 0.605 39.062 38.487 -0.051 0.000 1.070 66 N HN 0.600 nan 8.380 nan 0.000 0.454 67 T N -3.178 111.079 114.554 -0.494 0.000 2.901 67 T HA 0.318 4.669 4.350 0.001 0.000 0.293 67 T C 1.147 175.456 174.700 -0.653 0.000 1.084 67 T CA -0.823 60.848 62.100 -0.715 0.000 1.008 67 T CB 1.785 70.461 68.868 -0.319 0.000 1.170 67 T HN -0.280 nan 8.240 nan 0.000 0.509 68 V N 1.115 120.739 119.914 -0.483 0.000 2.332 68 V HA -0.209 3.912 4.120 0.001 0.000 0.248 68 V C 2.986 179.091 176.094 0.019 0.000 1.055 68 V CA 2.403 64.690 62.300 -0.021 0.000 1.038 68 V CB -1.039 30.868 31.823 0.140 0.000 0.651 68 V HN 1.024 nan 8.190 nan 0.000 0.450 69 Q N -0.214 119.551 119.800 -0.059 0.000 2.096 69 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 69 Q C 1.984 177.977 176.000 -0.012 0.000 0.982 69 Q CA 2.124 57.900 55.803 -0.045 0.000 0.850 69 Q CB -0.133 28.561 28.738 -0.073 0.000 0.901 69 Q HN 0.640 nan 8.270 nan 0.000 0.422 70 D N 0.027 120.416 120.400 -0.018 0.000 2.117 70 D HA -0.147 4.494 4.640 0.001 0.000 0.197 70 D C 1.715 178.071 176.300 0.092 0.000 0.987 70 D CA 1.406 55.424 54.000 0.030 0.000 0.829 70 D CB -0.282 40.531 40.800 0.021 0.000 0.961 70 D HN 0.418 nan 8.370 nan 0.000 0.460 71 A N 0.758 123.653 122.820 0.126 0.000 1.902 71 A HA -0.125 4.196 4.320 0.001 0.000 0.217 71 A C 2.402 180.030 177.584 0.073 0.000 1.181 71 A CA 0.849 52.978 52.037 0.153 0.000 0.623 71 A CB -0.734 18.424 19.000 0.263 0.000 0.818 71 A HN 0.178 nan 8.150 nan 0.000 0.443 72 I N -0.256 120.338 120.570 0.040 0.000 2.163 72 I HA -0.278 3.893 4.170 0.001 0.000 0.243 72 I C 2.311 178.415 176.117 -0.022 0.000 1.085 72 I CA 1.956 63.242 61.300 -0.023 0.000 1.347 72 I CB -0.379 37.625 38.000 0.007 0.000 1.044 72 I HN 0.378 nan 8.210 nan 0.000 0.408 73 D N -0.014 120.394 120.400 0.012 0.000 2.097 73 D HA -0.269 4.372 4.640 0.001 0.000 0.195 73 D C 2.136 178.443 176.300 0.012 0.000 0.989 73 D CA 1.383 55.386 54.000 0.005 0.000 0.827 73 D CB -0.176 40.633 40.800 0.015 0.000 0.966 73 D HN 0.341 nan 8.370 nan 0.000 0.456 74 Y N 0.669 120.948 120.300 -0.034 0.000 2.097 74 Y HA -0.172 4.380 4.550 0.004 0.000 0.282 74 Y C 2.177 178.047 175.900 -0.050 0.000 1.152 74 Y CA 1.749 59.832 58.100 -0.028 0.000 1.136 74 Y CB -0.316 38.138 38.460 -0.009 0.000 0.975 74 Y HN 0.020 nan 8.280 nan 0.000 0.498 75 I N 0.061 120.661 120.570 0.050 0.000 2.163 75 I HA -0.306 3.865 4.170 0.001 0.000 0.243 75 I C 2.276 178.316 176.117 -0.128 0.000 1.085 75 I CA 1.543 62.795 61.300 -0.080 0.000 1.347 75 I CB -0.417 37.389 38.000 -0.322 0.000 1.044 75 I HN 0.271 nan 8.210 nan 0.000 0.408 76 E N 1.033 121.165 120.200 -0.114 0.000 2.110 76 E HA -0.222 4.128 4.350 0.001 0.000 0.193 76 E C 2.113 178.651 176.600 -0.103 0.000 0.988 76 E CA 1.168 57.517 56.400 -0.086 0.000 0.804 76 E CB -0.281 29.383 29.700 -0.060 0.000 0.745 76 E HN 0.504 nan 8.360 nan 0.000 0.458 77 K N 0.387 120.696 120.400 -0.151 0.000 2.147 77 K HA -0.098 4.223 4.320 0.001 0.000 0.205 77 K C 1.345 177.815 176.600 -0.218 0.000 1.049 77 K CA 1.245 57.422 56.287 -0.184 0.000 0.936 77 K CB -0.044 32.315 32.500 -0.235 0.000 0.722 77 K HN 0.043 nan 8.250 nan 0.000 0.446 78 N N -0.791 117.746 118.700 -0.273 0.000 2.250 78 N HA 0.040 4.781 4.740 0.001 0.000 0.190 78 N C 0.857 176.314 175.510 -0.087 0.000 1.116 78 N CA 0.111 53.023 53.050 -0.229 0.000 0.881 78 N CB 0.488 38.740 38.487 -0.391 0.000 1.006 78 N HN 0.139 nan 8.380 nan 0.000 0.491 79 N N 0.203 118.871 118.700 -0.053 0.000 2.348 79 N HA 0.012 4.753 4.740 0.001 0.000 0.183 79 N C 0.319 175.837 175.510 0.013 0.000 1.094 79 N CA 0.011 53.065 53.050 0.007 0.000 0.885 79 N CB 0.665 39.194 38.487 0.070 0.000 1.065 79 N HN 0.225 nan 8.380 nan 0.000 0.472 80 K N 1.072 121.472 120.400 -0.000 0.000 2.731 80 K HA 0.071 4.392 4.320 0.001 0.000 0.284 80 K C 0.471 177.067 176.600 -0.006 0.000 1.027 80 K CA -0.583 55.693 56.287 -0.019 0.000 1.040 80 K CB 0.016 32.504 32.500 -0.019 0.000 1.334 80 K HN -0.019 nan 8.250 nan 0.000 0.498 81 Q N 0.000 119.791 119.800 -0.014 0.000 0.000 81 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 81 Q CA 0.000 55.792 55.803 -0.019 0.000 0.000 81 Q CB 0.000 28.731 28.738 -0.011 0.000 0.000 81 Q HN 0.000 nan 8.270 nan 0.000 0.000