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 1fdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTNCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.107 52.037 0.116 0.000 0.836 1 A CB 0.000 19.036 19.000 0.060 0.000 0.831 2 F N 0.527 120.485 119.950 0.014 0.000 2.403 2 F HA 0.677 5.198 4.527 -0.010 0.000 0.326 2 F C 0.409 176.230 175.800 0.034 0.000 1.081 2 F CA -0.365 57.657 58.000 0.037 0.000 1.041 2 F CB 2.106 41.121 39.000 0.025 0.000 1.234 2 F HN 0.363 nan 8.300 nan 0.000 0.503 3 V N 2.956 122.976 119.914 0.176 0.000 2.638 3 V HA 0.375 4.490 4.120 -0.009 0.000 0.306 3 V C -0.832 175.400 176.094 0.229 0.000 1.052 3 V CA -0.976 61.427 62.300 0.172 0.000 0.885 3 V CB 1.875 33.787 31.823 0.149 0.000 0.999 3 V HN 0.445 nan 8.190 nan 0.000 0.424 4 V N 4.589 124.626 119.914 0.206 0.000 2.461 4 V HA 0.511 4.625 4.120 -0.009 0.000 0.275 4 V C 0.774 177.004 176.094 0.227 0.000 1.047 4 V CA 0.044 62.462 62.300 0.197 0.000 0.955 4 V CB 1.293 33.144 31.823 0.046 0.000 0.988 4 V HN 1.090 nan 8.190 nan 0.000 0.471 5 T N -0.112 114.471 114.554 0.048 0.000 2.819 5 T HA 0.299 4.644 4.350 -0.009 0.000 0.271 5 T C 0.934 175.259 174.700 -0.625 0.000 0.986 5 T CA 0.021 61.739 62.100 -0.636 0.000 0.989 5 T CB 0.911 69.577 68.868 -0.336 0.000 1.396 5 T HN 0.506 nan 8.240 nan 0.000 0.597 6 D N 0.291 120.118 120.400 -0.955 0.000 2.149 6 D HA -0.203 4.431 4.640 -0.009 0.000 0.194 6 D C 1.815 178.109 176.300 -0.011 0.000 1.001 6 D CA 1.543 55.355 54.000 -0.313 0.000 0.849 6 D CB -0.246 40.523 40.800 -0.050 0.000 0.939 6 D HN 0.545 nan 8.370 nan 0.000 0.449 7 N N -0.820 117.912 118.700 0.054 0.000 2.512 7 N HA -0.086 4.649 4.740 -0.009 0.000 0.183 7 N C 1.413 177.027 175.510 0.174 0.000 1.073 7 N CA 0.391 53.518 53.050 0.130 0.000 0.911 7 N CB -0.421 38.150 38.487 0.140 0.000 0.964 7 N HN 0.349 nan 8.380 nan 0.000 0.447 8 C N 0.030 119.466 119.300 0.226 0.000 2.435 8 C HA 0.146 4.600 4.460 -0.009 0.000 0.279 8 C C 1.019 176.174 174.990 0.275 0.000 1.321 8 C CA -0.340 58.848 59.018 0.283 0.000 1.752 8 C CB -1.125 26.837 27.740 0.370 0.000 1.959 8 C HN 0.313 nan 8.230 nan 0.000 0.500 9 I N 2.211 122.934 120.570 0.254 0.000 2.752 9 I HA 0.023 4.188 4.170 -0.009 0.000 0.289 9 I C 1.166 177.254 176.117 -0.048 0.000 1.197 9 I CA 0.803 62.164 61.300 0.102 0.000 1.432 9 I CB 0.244 38.211 38.000 -0.055 0.000 1.359 9 I HN 0.422 nan 8.210 nan 0.000 0.571 10 K N 2.342 122.655 120.400 -0.146 0.000 3.472 10 K HA -0.230 4.085 4.320 -0.009 0.000 0.315 10 K C 0.627 177.112 176.600 -0.192 0.000 1.320 10 K CA 0.979 57.068 56.287 -0.330 0.000 0.962 10 K CB -1.693 30.265 32.500 -0.902 0.000 1.251 10 K HN 0.779 nan 8.250 nan 0.000 0.443 11 C N -0.054 119.170 119.300 -0.127 0.000 2.463 11 C HA 0.118 4.572 4.460 -0.009 0.000 0.322 11 C C 1.064 175.847 174.990 -0.345 0.000 1.556 11 C CA 0.129 58.974 59.018 -0.288 0.000 2.225 11 C CB 0.068 27.671 27.740 -0.228 0.000 1.995 11 C HN 0.568 nan 8.230 nan 0.000 0.678 12 K N 0.414 120.729 120.400 -0.141 0.000 3.451 12 K HA -0.241 4.074 4.320 -0.009 0.000 0.273 12 K C -0.029 176.512 176.600 -0.100 0.000 0.944 12 K CA 0.088 56.332 56.287 -0.071 0.000 0.734 12 K CB -1.162 31.300 32.500 -0.063 0.000 1.437 12 K HN 0.702 nan 8.250 nan 0.000 0.454 13 Y N 0.166 120.452 120.300 -0.025 0.000 2.274 13 Y HA -0.228 4.316 4.550 -0.009 0.000 0.290 13 Y C 2.183 178.037 175.900 -0.077 0.000 1.145 13 Y CA 1.808 59.883 58.100 -0.041 0.000 1.203 13 Y CB -0.104 38.335 38.460 -0.035 0.000 0.984 13 Y HN 0.736 nan 8.280 nan 0.000 0.533 14 T N -3.843 110.732 114.554 0.035 0.000 6.387 14 T HA -0.364 3.981 4.350 -0.009 0.000 0.290 14 T C 0.892 175.512 174.700 -0.133 0.000 1.901 14 T CA 1.040 63.082 62.100 -0.096 0.000 3.035 14 T CB -2.250 66.560 68.868 -0.096 0.000 1.917 14 T HN 0.402 nan 8.240 nan 0.000 1.121 15 N N 1.363 120.014 118.700 -0.083 0.000 2.091 15 N HA -0.118 4.616 4.740 -0.009 0.000 0.193 15 N C 2.502 177.902 175.510 -0.183 0.000 1.021 15 N CA 1.941 54.922 53.050 -0.114 0.000 0.862 15 N CB -1.093 37.332 38.487 -0.103 0.000 1.018 15 N HN 1.041 nan 8.380 nan 0.000 0.429 16 C N -0.202 118.941 119.300 -0.262 0.000 2.403 16 C HA -0.030 4.425 4.460 -0.009 0.000 0.279 16 C C 2.583 177.257 174.990 -0.528 0.000 1.269 16 C CA 0.596 59.382 59.018 -0.386 0.000 1.774 16 C CB -1.657 25.759 27.740 -0.540 0.000 1.993 16 C HN 0.370 nan 8.230 nan 0.000 0.496 17 V N -0.453 119.133 119.914 -0.548 0.000 3.041 17 V HA 0.034 4.149 4.120 -0.009 0.000 0.260 17 V C 2.152 178.142 176.094 -0.173 0.000 1.105 17 V CA 1.991 64.043 62.300 -0.413 0.000 1.125 17 V CB -0.954 30.684 31.823 -0.309 0.000 0.730 17 V HN 0.510 nan 8.190 nan 0.000 0.479 18 E N 0.256 120.371 120.200 -0.141 0.000 2.427 18 E HA 0.051 4.395 4.350 -0.009 0.000 0.196 18 E C 1.856 178.422 176.600 -0.057 0.000 1.028 18 E CA 0.875 57.226 56.400 -0.082 0.000 0.864 18 E CB 0.366 30.024 29.700 -0.071 0.000 0.813 18 E HN 0.502 nan 8.360 nan 0.000 0.514 19 V N -0.360 119.519 119.914 -0.058 0.000 3.644 19 V HA 0.054 4.168 4.120 -0.009 0.000 0.267 19 V C 0.495 176.587 176.094 -0.005 0.000 1.277 19 V CA -0.074 62.204 62.300 -0.037 0.000 1.096 19 V CB 0.484 32.274 31.823 -0.055 0.000 0.828 19 V HN 0.322 nan 8.190 nan 0.000 0.446 20 C N 4.141 123.464 119.300 0.039 0.000 2.657 20 C HA 0.190 4.644 4.460 -0.009 0.000 0.404 20 C C 0.205 175.219 174.990 0.041 0.000 1.369 20 C CA -0.844 58.232 59.018 0.096 0.000 1.665 20 C CB 0.359 28.248 27.740 0.248 0.000 2.453 20 C HN 0.434 nan 8.230 nan 0.000 0.599 21 P HA -0.049 nan 4.420 nan 0.000 0.227 21 P C 0.848 178.154 177.300 0.010 0.000 1.161 21 P CA 1.483 64.586 63.100 0.005 0.000 0.788 21 P CB -0.083 31.614 31.700 -0.006 0.000 0.822 22 V N -5.001 114.924 119.914 0.018 0.000 3.528 22 V HA 0.319 4.434 4.120 -0.009 0.000 0.294 22 V C -0.213 175.892 176.094 0.019 0.000 1.404 22 V CA -0.157 62.152 62.300 0.014 0.000 1.065 22 V CB -1.008 30.821 31.823 0.010 0.000 0.904 22 V HN -0.109 nan 8.190 nan 0.000 0.435 23 D N 1.161 121.584 120.400 0.039 0.000 2.718 23 D HA -0.176 4.458 4.640 -0.009 0.000 0.242 23 D C 0.663 176.961 176.300 -0.003 0.000 1.123 23 D CA 1.221 55.241 54.000 0.032 0.000 0.690 23 D CB -1.481 39.312 40.800 -0.010 0.000 1.059 23 D HN 0.937 nan 8.370 nan 0.000 0.429 24 C N -1.156 118.159 119.300 0.025 0.000 2.492 24 C HA 0.547 5.001 4.460 -0.009 0.000 0.317 24 C C 0.643 175.605 174.990 -0.046 0.000 1.347 24 C CA -1.055 57.982 59.018 0.032 0.000 1.759 24 C CB -1.526 26.242 27.740 0.047 0.000 2.127 24 C HN 0.145 nan 8.230 nan 0.000 0.579 25 F N 0.896 120.783 119.950 -0.105 0.000 2.399 25 F HA 0.644 5.166 4.527 -0.008 0.000 0.334 25 F C 0.118 175.728 175.800 -0.317 0.000 1.097 25 F CA -0.298 57.671 58.000 -0.052 0.000 1.076 25 F CB 0.886 39.853 39.000 -0.055 0.000 1.162 25 F HN 0.152 nan 8.300 nan 0.000 0.495 26 Y N 0.420 120.890 120.300 0.283 0.000 2.499 26 Y HA 0.379 4.927 4.550 -0.002 0.000 0.347 26 Y C -0.470 175.600 175.900 0.283 0.000 0.987 26 Y CA -1.156 57.107 58.100 0.271 0.000 1.044 26 Y CB 1.957 40.593 38.460 0.294 0.000 1.245 26 Y HN 0.470 nan 8.280 nan 0.000 0.461 27 E N 1.254 121.615 120.200 0.268 0.000 2.176 27 E HA 0.620 4.965 4.350 -0.009 0.000 0.267 27 E C -0.655 175.606 176.600 -0.565 0.000 0.893 27 E CA -0.570 55.800 56.400 -0.050 0.000 0.761 27 E CB 1.250 30.903 29.700 -0.078 0.000 1.133 27 E HN 0.889 nan 8.360 nan 0.000 0.409 28 G N 3.505 111.638 108.800 -1.111 0.000 2.667 28 G HA2 0.337 4.292 3.960 -0.009 0.000 0.310 28 G HA3 0.337 4.292 3.960 -0.009 0.000 0.310 28 G C -1.998 172.466 174.900 -0.727 0.000 1.259 28 G CA -1.447 42.531 45.100 -1.870 0.000 1.019 28 G HN 0.393 nan 8.290 nan 0.000 0.496 29 P HA -0.104 nan 4.420 nan 0.000 0.216 29 P C 0.727 177.937 177.300 -0.150 0.000 1.154 29 P CA 1.703 64.669 63.100 -0.223 0.000 0.865 29 P CB 0.209 31.833 31.700 -0.127 0.000 0.789 30 N N -3.538 115.108 118.700 -0.090 0.000 2.475 30 N HA 0.176 4.911 4.740 -0.009 0.000 0.272 30 N C -0.760 174.831 175.510 0.135 0.000 1.482 30 N CA -0.503 52.529 53.050 -0.031 0.000 0.863 30 N CB -0.365 38.077 38.487 -0.075 0.000 1.400 30 N HN 0.026 nan 8.380 nan 0.000 0.489 31 F N 0.209 120.118 119.950 -0.068 0.000 2.719 31 F HA 0.574 5.094 4.527 -0.012 0.000 0.309 31 F C -2.141 173.723 175.800 0.106 0.000 1.138 31 F CA -1.082 56.966 58.000 0.079 0.000 0.943 31 F CB 1.107 40.250 39.000 0.239 0.000 1.304 31 F HN -0.115 nan 8.300 nan 0.000 0.445 32 L N 4.488 125.520 121.223 -0.319 0.000 2.333 32 L HA 0.866 5.201 4.340 -0.009 0.000 0.269 32 L C -0.851 175.813 176.870 -0.343 0.000 1.010 32 L CA -1.320 53.428 54.840 -0.153 0.000 0.818 32 L CB 1.954 44.032 42.059 0.031 0.000 1.306 32 L HN 0.593 nan 8.230 nan 0.000 0.430 33 V N -0.542 119.418 119.914 0.077 0.000 2.914 33 V HA 0.593 4.707 4.120 -0.009 0.000 0.314 33 V C -0.467 175.685 176.094 0.096 0.000 1.084 33 V CA -0.784 61.545 62.300 0.047 0.000 0.963 33 V CB 2.356 34.246 31.823 0.113 0.000 1.025 33 V HN 0.557 nan 8.190 nan 0.000 0.432 34 I N 3.144 123.682 120.570 -0.054 0.000 2.331 34 I HA 0.343 4.507 4.170 -0.009 0.000 0.292 34 I C 0.043 176.157 176.117 -0.005 0.000 0.998 34 I CA -0.488 60.691 61.300 -0.201 0.000 1.267 34 I CB 0.898 38.732 38.000 -0.276 0.000 1.386 34 I HN 0.780 nan 8.210 nan 0.000 0.476 35 H N 9.433 128.524 119.070 0.034 0.000 2.955 35 H HA 0.141 4.689 4.556 -0.013 0.000 0.290 35 H C -1.777 173.544 175.328 -0.012 0.000 1.047 35 H CA -1.908 54.138 56.048 -0.003 0.000 1.484 35 H CB 1.413 31.199 29.762 0.039 0.000 1.501 35 H HN 0.384 nan 8.280 nan 0.000 0.521 36 P HA -0.102 nan 4.420 nan 0.000 0.221 36 P C 0.596 177.997 177.300 0.168 0.000 1.150 36 P CA 0.735 63.885 63.100 0.083 0.000 0.800 36 P CB 0.678 32.371 31.700 -0.013 0.000 0.787 37 D N 0.402 121.008 120.400 0.344 0.000 2.183 37 D HA -0.096 4.539 4.640 -0.009 0.000 0.203 37 D C 1.912 178.263 176.300 0.084 0.000 0.969 37 D CA 1.050 55.162 54.000 0.188 0.000 0.842 37 D CB -0.271 40.631 40.800 0.171 0.000 0.957 37 D HN 0.355 nan 8.370 nan 0.000 0.484 38 E N -0.258 119.994 120.200 0.086 0.000 2.190 38 E HA 0.012 4.356 4.350 -0.009 0.000 0.191 38 E C 0.760 177.387 176.600 0.043 0.000 0.978 38 E CA -0.093 56.318 56.400 0.019 0.000 0.839 38 E CB 0.278 29.972 29.700 -0.010 0.000 0.787 38 E HN 0.097 nan 8.360 nan 0.000 0.473 39 C N 1.807 121.148 119.300 0.068 0.000 2.642 39 C HA 0.053 4.508 4.460 -0.009 0.000 0.420 39 C C 1.569 176.595 174.990 0.061 0.000 1.349 39 C CA -0.331 58.717 59.018 0.050 0.000 1.821 39 C CB -0.630 27.155 27.740 0.075 0.000 2.637 39 C HN 0.483 nan 8.230 nan 0.000 0.605 40 I N 1.654 122.248 120.570 0.041 0.000 3.891 40 I HA 0.294 4.458 4.170 -0.009 0.000 0.331 40 I C 0.361 176.517 176.117 0.065 0.000 1.406 40 I CA 0.026 61.353 61.300 0.044 0.000 1.139 40 I CB -0.531 37.482 38.000 0.020 0.000 1.056 40 I HN 0.617 nan 8.210 nan 0.000 0.399 41 D N 1.810 122.278 120.400 0.114 0.000 2.751 41 D HA -0.226 4.409 4.640 -0.009 0.000 0.233 41 D C 1.511 177.836 176.300 0.042 0.000 1.149 41 D CA 1.187 55.313 54.000 0.210 0.000 0.682 41 D CB -1.211 39.755 40.800 0.278 0.000 1.068 41 D HN 0.840 nan 8.370 nan 0.000 0.429 42 C N -1.409 117.834 119.300 -0.095 0.000 2.472 42 C HA 0.460 4.915 4.460 -0.009 0.000 0.278 42 C C 2.057 176.921 174.990 -0.210 0.000 1.447 42 C CA 0.808 59.760 59.018 -0.111 0.000 1.773 42 C CB -0.515 27.170 27.740 -0.091 0.000 1.793 42 C HN 0.934 nan 8.230 nan 0.000 0.544 43 A N -0.292 122.202 122.820 -0.544 0.000 2.945 43 A HA -0.226 4.088 4.320 -0.009 0.000 0.263 43 A C 1.133 178.490 177.584 -0.380 0.000 1.293 43 A CA 1.298 52.903 52.037 -0.720 0.000 0.944 43 A CB -2.113 16.792 19.000 -0.158 0.000 1.093 43 A HN 0.664 nan 8.150 nan 0.000 0.786 44 L N -0.190 120.865 121.223 -0.279 0.000 2.093 44 L HA -0.164 4.171 4.340 -0.009 0.000 0.208 44 L C 2.853 179.650 176.870 -0.122 0.000 1.085 44 L CA 2.574 57.325 54.840 -0.148 0.000 0.755 44 L CB -1.036 40.962 42.059 -0.102 0.000 0.904 44 L HN 1.076 nan 8.230 nan 0.000 0.435 45 C N -2.192 117.035 119.300 -0.121 0.000 2.448 45 C HA -0.080 4.374 4.460 -0.009 0.000 0.280 45 C C 2.495 177.465 174.990 -0.034 0.000 1.398 45 C CA 0.273 59.273 59.018 -0.030 0.000 1.774 45 C CB -1.222 26.612 27.740 0.158 0.000 1.888 45 C HN 0.648 nan 8.230 nan 0.000 0.519 46 E N 2.683 122.846 120.200 -0.062 0.000 2.106 46 E HA -0.129 4.216 4.350 -0.009 0.000 0.192 46 E C -0.589 175.983 176.600 -0.046 0.000 0.984 46 E CA 1.481 57.877 56.400 -0.006 0.000 0.806 46 E CB -0.630 29.121 29.700 0.084 0.000 0.750 46 E HN 0.502 nan 8.360 nan 0.000 0.458 47 P HA -0.059 nan 4.420 nan 0.000 0.229 47 P C 0.600 177.857 177.300 -0.071 0.000 1.160 47 P CA 0.785 63.851 63.100 -0.057 0.000 0.777 47 P CB 0.164 31.835 31.700 -0.047 0.000 0.814 48 E N -1.123 119.032 120.200 -0.074 0.000 2.371 48 E HA -0.025 4.319 4.350 -0.009 0.000 0.194 48 E C 0.417 176.953 176.600 -0.108 0.000 1.012 48 E CA 0.073 56.419 56.400 -0.090 0.000 0.860 48 E CB -0.889 28.756 29.700 -0.092 0.000 0.811 48 E HN 0.148 nan 8.360 nan 0.000 0.502 49 C N 2.733 121.977 119.300 -0.093 0.000 2.442 49 C HA 0.215 4.669 4.460 -0.009 0.000 0.362 49 C C -1.195 173.704 174.990 -0.150 0.000 1.242 49 C CA -1.858 57.102 59.018 -0.096 0.000 1.741 49 C CB 0.156 27.872 27.740 -0.040 0.000 2.378 49 C HN 0.099 nan 8.230 nan 0.000 0.549 50 P HA -0.082 nan 4.420 nan 0.000 0.218 50 P C 1.117 178.286 177.300 -0.218 0.000 1.148 50 P CA 1.792 64.649 63.100 -0.406 0.000 0.822 50 P CB 0.105 31.217 31.700 -0.981 0.000 0.784 51 A N -1.249 121.530 122.820 -0.068 0.000 2.251 51 A HA -0.033 4.282 4.320 -0.009 0.000 0.209 51 A C 0.795 178.409 177.584 0.051 0.000 1.187 51 A CA 0.252 52.352 52.037 0.105 0.000 0.823 51 A CB -0.747 18.415 19.000 0.269 0.000 0.846 51 A HN 0.002 nan 8.150 nan 0.000 0.486 52 Q N -2.117 117.669 119.800 -0.023 0.000 2.411 52 Q HA -0.290 4.045 4.340 -0.009 0.000 0.305 52 Q C 1.018 176.957 176.000 -0.102 0.000 1.273 52 Q CA 0.822 56.576 55.803 -0.082 0.000 0.895 52 Q CB -2.174 26.523 28.738 -0.069 0.000 1.198 52 Q HN 0.859 nan 8.270 nan 0.000 0.470 53 A N -0.827 121.983 122.820 -0.017 0.000 2.178 53 A HA 0.197 4.511 4.320 -0.009 0.000 0.211 53 A C 0.971 178.580 177.584 0.043 0.000 1.157 53 A CA 0.051 52.131 52.037 0.071 0.000 0.780 53 A CB 0.459 19.538 19.000 0.133 0.000 0.828 53 A HN 0.371 nan 8.150 nan 0.000 0.476 54 I N 0.006 120.527 120.570 -0.082 0.000 2.385 54 I HA 0.446 4.611 4.170 -0.009 0.000 0.294 54 I C -0.959 174.998 176.117 -0.267 0.000 0.988 54 I CA -0.293 61.020 61.300 0.022 0.000 1.265 54 I CB 1.165 39.258 38.000 0.155 0.000 1.388 54 I HN 0.098 nan 8.210 nan 0.000 0.480 55 F N 2.696 122.720 119.950 0.124 0.000 2.588 55 F HA 0.295 4.816 4.527 -0.010 0.000 0.310 55 F C 0.483 176.116 175.800 -0.279 0.000 1.082 55 F CA -0.738 57.262 58.000 -0.001 0.000 0.929 55 F CB 1.867 40.844 39.000 -0.037 0.000 1.254 55 F HN 0.257 nan 8.300 nan 0.000 0.455 56 S N 1.003 116.451 115.700 -0.420 0.000 2.560 56 S HA 0.003 4.467 4.470 -0.009 0.000 0.284 56 S C 1.312 175.705 174.600 -0.344 0.000 1.327 56 S CA -0.019 57.607 58.200 -0.958 0.000 1.055 56 S CB 0.447 63.274 63.200 -0.622 0.000 0.868 56 S HN 0.830 nan 8.310 nan 0.000 0.506 57 E N 2.513 122.536 120.200 -0.295 0.000 2.265 57 E HA -0.217 4.128 4.350 -0.009 0.000 0.196 57 E C 0.790 177.338 176.600 -0.088 0.000 0.996 57 E CA 1.762 58.091 56.400 -0.119 0.000 0.832 57 E CB -0.375 29.277 29.700 -0.080 0.000 0.756 57 E HN 0.900 nan 8.360 nan 0.000 0.491 58 D N 0.266 120.606 120.400 -0.099 0.000 2.347 58 D HA -0.090 4.545 4.640 -0.009 0.000 0.215 58 D C 1.263 177.535 176.300 -0.047 0.000 0.976 58 D CA 0.533 54.498 54.000 -0.060 0.000 0.884 58 D CB 0.124 40.897 40.800 -0.046 0.000 0.915 58 D HN 0.328 nan 8.370 nan 0.000 0.526 59 E N 0.142 120.316 120.200 -0.043 0.000 2.498 59 E HA 0.120 4.465 4.350 -0.009 0.000 0.203 59 E C -0.184 176.350 176.600 -0.109 0.000 1.013 59 E CA -0.238 56.161 56.400 -0.002 0.000 0.927 59 E CB 1.130 30.903 29.700 0.121 0.000 1.012 59 E HN 0.098 nan 8.360 nan 0.000 0.482 60 V N 3.723 123.544 119.914 -0.154 0.000 2.617 60 V HA -0.028 4.086 4.120 -0.009 0.000 0.304 60 V C -2.016 173.851 176.094 -0.378 0.000 1.040 60 V CA -0.768 61.327 62.300 -0.341 0.000 1.149 60 V CB 0.116 31.866 31.823 -0.121 0.000 0.914 60 V HN 0.046 nan 8.190 nan 0.000 0.487 61 P HA 0.005 nan 4.420 nan 0.000 0.268 61 P C 0.916 178.129 177.300 -0.144 0.000 1.208 61 P CA -0.050 62.875 63.100 -0.290 0.000 0.777 61 P CB 0.512 32.037 31.700 -0.291 0.000 0.875 62 E N 2.555 122.702 120.200 -0.088 0.000 2.118 62 E HA -0.252 4.092 4.350 -0.009 0.000 0.195 62 E C 0.889 177.472 176.600 -0.028 0.000 0.992 62 E CA 1.708 58.079 56.400 -0.048 0.000 0.804 62 E CB -0.293 29.386 29.700 -0.035 0.000 0.741 62 E HN 0.530 nan 8.360 nan 0.000 0.458 63 D N -0.947 119.440 120.400 -0.022 0.000 2.336 63 D HA -0.115 4.520 4.640 -0.009 0.000 0.229 63 D C 1.323 177.653 176.300 0.050 0.000 1.061 63 D CA 0.229 54.234 54.000 0.009 0.000 0.875 63 D CB -0.144 40.664 40.800 0.013 0.000 0.904 63 D HN 0.267 nan 8.370 nan 0.000 0.525 64 M N -0.128 119.504 119.600 0.053 0.000 2.502 64 M HA 0.103 4.578 4.480 -0.009 0.000 0.351 64 M C 1.037 177.462 176.300 0.208 0.000 1.118 64 M CA -0.290 55.128 55.300 0.198 0.000 0.952 64 M CB 1.042 33.698 32.600 0.094 0.000 1.424 64 M HN -0.184 nan 8.290 nan 0.000 0.529 65 Q N 1.350 121.192 119.800 0.070 0.000 2.226 65 Q HA -0.170 4.165 4.340 -0.009 0.000 0.204 65 Q C 1.814 177.831 176.000 0.028 0.000 0.975 65 Q CA 1.395 57.220 55.803 0.036 0.000 0.866 65 Q CB -0.161 28.574 28.738 -0.005 0.000 0.915 65 Q HN 0.626 nan 8.270 nan 0.000 0.440 66 E N -0.005 120.180 120.200 -0.025 0.000 2.209 66 E HA -0.188 4.157 4.350 -0.009 0.000 0.196 66 E C 1.630 178.114 176.600 -0.193 0.000 0.993 66 E CA 0.909 57.220 56.400 -0.148 0.000 0.819 66 E CB -0.725 28.816 29.700 -0.265 0.000 0.745 66 E HN 0.344 nan 8.360 nan 0.000 0.477 67 F N 1.255 121.215 119.950 0.018 0.000 2.293 67 F HA 0.013 4.536 4.527 -0.008 0.000 0.300 67 F C 2.366 178.203 175.800 0.061 0.000 1.086 67 F CA 0.766 58.810 58.000 0.072 0.000 1.375 67 F CB -0.265 38.812 39.000 0.129 0.000 1.045 67 F HN -0.064 nan 8.300 nan 0.000 0.516 68 I N -0.443 120.223 120.570 0.159 0.000 2.142 68 I HA -0.345 3.819 4.170 -0.009 0.000 0.240 68 I C 2.601 178.733 176.117 0.026 0.000 1.078 68 I CA 1.583 62.933 61.300 0.083 0.000 1.343 68 I CB -0.579 37.444 38.000 0.038 0.000 1.046 68 I HN 0.169 nan 8.210 nan 0.000 0.405 69 Q N 0.930 120.722 119.800 -0.014 0.000 2.050 69 Q HA -0.205 4.130 4.340 -0.009 0.000 0.202 69 Q C 2.467 178.425 176.000 -0.071 0.000 0.980 69 Q CA 1.469 57.240 55.803 -0.055 0.000 0.840 69 Q CB -0.010 28.684 28.738 -0.072 0.000 0.898 69 Q HN 0.502 nan 8.270 nan 0.000 0.424 70 L N 0.835 122.016 121.223 -0.070 0.000 2.042 70 L HA -0.240 4.095 4.340 -0.009 0.000 0.210 70 L C 2.045 178.908 176.870 -0.012 0.000 1.076 70 L CA 1.445 56.242 54.840 -0.072 0.000 0.749 70 L CB -0.533 41.461 42.059 -0.108 0.000 0.893 70 L HN 0.443 nan 8.230 nan 0.000 0.432 71 N N -0.524 118.220 118.700 0.074 0.000 2.188 71 N HA -0.154 4.581 4.740 -0.009 0.000 0.184 71 N C 1.784 177.233 175.510 -0.102 0.000 1.018 71 N CA 1.191 54.271 53.050 0.049 0.000 0.858 71 N CB 0.055 38.597 38.487 0.092 0.000 0.989 71 N HN 0.340 nan 8.380 nan 0.000 0.426 72 A N 2.142 124.887 122.820 -0.126 0.000 1.898 72 A HA -0.163 4.152 4.320 -0.009 0.000 0.216 72 A C 2.006 179.434 177.584 -0.260 0.000 1.181 72 A CA 1.301 53.203 52.037 -0.225 0.000 0.620 72 A CB -0.310 18.594 19.000 -0.159 0.000 0.819 72 A HN 0.481 nan 8.150 nan 0.000 0.442 73 E N -0.088 119.987 120.200 -0.207 0.000 2.230 73 E HA 0.012 4.357 4.350 -0.009 0.000 0.192 73 E C 1.743 178.163 176.600 -0.299 0.000 0.987 73 E CA 0.626 56.892 56.400 -0.224 0.000 0.841 73 E CB -0.348 29.245 29.700 -0.178 0.000 0.783 73 E HN 0.587 nan 8.360 nan 0.000 0.481 74 L N 0.991 121.995 121.223 -0.366 0.000 2.313 74 L HA 0.062 4.396 4.340 -0.009 0.000 0.214 74 L C 2.597 179.181 176.870 -0.478 0.000 1.119 74 L CA 0.648 55.110 54.840 -0.630 0.000 0.809 74 L CB -0.289 41.184 42.059 -0.975 0.000 0.933 74 L HN 0.162 nan 8.230 nan 0.000 0.449 75 A N -0.261 122.361 122.820 -0.331 0.000 2.070 75 A HA -0.149 4.165 4.320 -0.009 0.000 0.220 75 A C 2.095 179.424 177.584 -0.425 0.000 1.159 75 A CA 1.175 52.995 52.037 -0.362 0.000 0.656 75 A CB -0.204 18.499 19.000 -0.496 0.000 0.800 75 A HN 0.327 nan 8.150 nan 0.000 0.453 76 E N -0.364 119.650 120.200 -0.310 0.000 2.358 76 E HA -0.054 4.290 4.350 -0.009 0.000 0.195 76 E C 1.825 178.355 176.600 -0.117 0.000 1.010 76 E CA 1.434 57.721 56.400 -0.188 0.000 0.856 76 E CB 0.059 29.668 29.700 -0.151 0.000 0.795 76 E HN 0.689 nan 8.360 nan 0.000 0.504 77 V N -4.168 115.665 119.914 -0.134 0.000 3.572 77 V HA 0.240 4.354 4.120 -0.009 0.000 0.260 77 V C 0.616 176.820 176.094 0.183 0.000 1.324 77 V CA -0.432 61.849 62.300 -0.032 0.000 1.068 77 V CB 0.011 31.756 31.823 -0.130 0.000 0.837 77 V HN -0.050 nan 8.190 nan 0.000 0.450 78 W N 2.320 123.661 121.300 0.067 0.000 2.359 78 W HA 0.643 5.302 4.660 -0.003 0.000 0.344 78 W C -2.318 174.343 176.519 0.236 0.000 1.170 78 W CA -2.793 54.635 57.345 0.139 0.000 1.296 78 W CB 0.103 29.664 29.460 0.168 0.000 1.197 78 W HN 0.037 nan 8.180 nan 0.000 0.618 79 P HA -0.026 nan 4.420 nan 0.000 0.272 79 P C -0.248 177.238 177.300 0.310 0.000 1.223 79 P CA -0.161 63.127 63.100 0.313 0.000 0.784 79 P CB 0.859 32.649 31.700 0.150 0.000 0.923 80 N N 1.802 120.590 118.700 0.147 0.000 2.497 80 N HA 0.140 4.874 4.740 -0.009 0.000 0.268 80 N C -0.513 174.899 175.510 -0.162 0.000 1.171 80 N CA -0.339 52.534 53.050 -0.295 0.000 0.948 80 N CB 0.288 38.633 38.487 -0.236 0.000 1.069 80 N HN 0.409 nan 8.380 nan 0.000 0.460 81 I N 3.213 123.679 120.570 -0.174 0.000 2.378 81 I HA 0.184 4.348 4.170 -0.009 0.000 0.291 81 I C 0.707 176.774 176.117 -0.084 0.000 0.992 81 I CA -0.326 60.922 61.300 -0.087 0.000 1.154 81 I CB 1.426 39.390 38.000 -0.060 0.000 1.315 81 I HN 0.653 nan 8.210 nan 0.000 0.448 82 T N 1.888 116.402 114.554 -0.068 0.000 3.091 82 T HA 0.398 4.742 4.350 -0.009 0.000 0.277 82 T C 0.147 174.815 174.700 -0.054 0.000 0.996 82 T CA -0.301 61.766 62.100 -0.054 0.000 0.897 82 T CB 0.040 68.882 68.868 -0.044 0.000 1.109 82 T HN 0.565 nan 8.240 nan 0.000 0.534 83 E N 1.777 121.940 120.200 -0.061 0.000 2.272 83 E HA 0.359 4.703 4.350 -0.009 0.000 0.269 83 E C -0.905 175.653 176.600 -0.069 0.000 0.877 83 E CA -0.851 55.515 56.400 -0.056 0.000 0.755 83 E CB 2.929 32.603 29.700 -0.043 0.000 1.192 83 E HN 0.398 nan 8.360 nan 0.000 0.422 84 K N 2.123 122.481 120.400 -0.070 0.000 2.336 84 K HA 0.119 4.433 4.320 -0.009 0.000 0.262 84 K C -0.547 176.022 176.600 -0.052 0.000 0.992 84 K CA 0.397 56.642 56.287 -0.070 0.000 0.927 84 K CB 0.757 33.220 32.500 -0.062 0.000 0.956 84 K HN 0.301 nan 8.250 nan 0.000 0.495 85 K N 1.233 121.605 120.400 -0.047 0.000 2.409 85 K HA 0.262 4.577 4.320 -0.009 0.000 0.252 85 K C -1.173 175.412 176.600 -0.025 0.000 1.036 85 K CA -1.055 55.209 56.287 -0.039 0.000 0.871 85 K CB 1.306 33.777 32.500 -0.048 0.000 1.374 85 K HN 0.620 nan 8.250 nan 0.000 0.459 86 D N 1.996 122.383 120.400 -0.021 0.000 2.362 86 D HA 0.130 4.764 4.640 -0.009 0.000 0.242 86 D C -2.181 174.106 176.300 -0.022 0.000 1.132 86 D CA -0.971 53.023 54.000 -0.010 0.000 0.907 86 D CB 0.633 41.426 40.800 -0.011 0.000 1.195 86 D HN 0.137 nan 8.370 nan 0.000 0.429 87 P HA 0.012 nan 4.420 nan 0.000 0.270 87 P C 0.044 177.282 177.300 -0.104 0.000 1.227 87 P CA -0.136 62.912 63.100 -0.086 0.000 0.788 87 P CB 0.582 32.225 31.700 -0.094 0.000 0.926 88 L N 2.853 123.984 121.223 -0.153 0.000 2.461 88 L HA 0.052 4.386 4.340 -0.009 0.000 0.272 88 L C -1.115 175.714 176.870 -0.067 0.000 1.197 88 L CA -1.177 53.601 54.840 -0.104 0.000 0.836 88 L CB 0.029 42.015 42.059 -0.121 0.000 1.105 88 L HN 0.387 nan 8.230 nan 0.000 0.477 89 P HA -0.167 nan 4.420 nan 0.000 0.217 89 P C 0.529 177.840 177.300 0.019 0.000 1.148 89 P CA 1.167 64.265 63.100 -0.003 0.000 0.828 89 P CB 0.219 31.923 31.700 0.006 0.000 0.783 90 D N -2.004 118.422 120.400 0.044 0.000 2.339 90 D HA 0.152 4.786 4.640 -0.009 0.000 0.217 90 D C 1.837 178.227 176.300 0.150 0.000 1.050 90 D CA 0.226 54.301 54.000 0.126 0.000 0.856 90 D CB -0.430 40.500 40.800 0.217 0.000 0.922 90 D HN -0.079 nan 8.370 nan 0.000 0.518 91 A N 0.718 123.548 122.820 0.018 0.000 1.958 91 A HA -0.247 4.067 4.320 -0.009 0.000 0.221 91 A C 1.833 179.435 177.584 0.029 0.000 1.178 91 A CA 1.650 53.635 52.037 -0.088 0.000 0.642 91 A CB -0.312 18.447 19.000 -0.403 0.000 0.816 91 A HN 0.174 nan 8.150 nan 0.000 0.453 92 E N 0.328 120.570 120.200 0.071 0.000 2.371 92 E HA -0.016 4.329 4.350 -0.009 0.000 0.194 92 E C 1.084 177.721 176.600 0.062 0.000 1.012 92 E CA 0.892 57.363 56.400 0.117 0.000 0.860 92 E CB -0.203 29.563 29.700 0.109 0.000 0.811 92 E HN 0.586 nan 8.360 nan 0.000 0.502 93 D N -0.326 120.080 120.400 0.009 0.000 2.194 93 D HA -0.081 4.553 4.640 -0.009 0.000 0.204 93 D C 0.976 177.141 176.300 -0.226 0.000 0.964 93 D CA 0.690 54.607 54.000 -0.139 0.000 0.846 93 D CB -0.203 40.440 40.800 -0.262 0.000 0.962 93 D HN 0.330 nan 8.370 nan 0.000 0.490 94 W N 1.274 122.558 121.300 -0.027 0.000 3.003 94 W HA 0.032 4.688 4.660 -0.007 0.000 0.257 94 W C 0.618 177.144 176.519 0.013 0.000 1.308 94 W CA -0.553 56.776 57.345 -0.027 0.000 1.529 94 W CB 0.254 29.675 29.460 -0.065 0.000 1.115 94 W HN -0.234 nan 8.180 nan 0.000 0.659 95 D N 0.180 120.713 120.400 0.221 0.000 2.346 95 D HA 0.235 4.870 4.640 -0.009 0.000 0.260 95 D C 1.204 177.592 176.300 0.146 0.000 1.252 95 D CA 1.516 55.639 54.000 0.205 0.000 0.895 95 D CB 0.633 41.581 40.800 0.246 0.000 1.097 95 D HN 0.278 nan 8.370 nan 0.000 0.489 96 G N 2.587 111.475 108.800 0.145 0.000 2.201 96 G HA2 -0.211 3.743 3.960 -0.009 0.000 0.212 96 G HA3 -0.211 3.743 3.960 -0.009 0.000 0.212 96 G C 0.273 175.237 174.900 0.106 0.000 0.994 96 G CA 0.047 45.212 45.100 0.108 0.000 0.644 96 G HN 0.558 nan 8.290 nan 0.000 0.508 97 V N 3.024 123.022 119.914 0.141 0.000 2.555 97 V HA 0.438 4.552 4.120 -0.009 0.000 0.286 97 V C 1.000 177.197 176.094 0.172 0.000 1.044 97 V CA 0.412 62.802 62.300 0.149 0.000 1.026 97 V CB 1.190 33.143 31.823 0.215 0.000 0.981 97 V HN 0.642 nan 8.190 nan 0.000 0.480 98 K N 3.200 123.683 120.400 0.139 0.000 2.090 98 K HA 0.691 5.005 4.320 -0.009 0.000 0.250 98 K C 0.794 177.488 176.600 0.157 0.000 1.004 98 K CA -0.010 56.357 56.287 0.134 0.000 0.919 98 K CB 0.791 33.350 32.500 0.099 0.000 1.045 98 K HN 0.961 nan 8.250 nan 0.000 0.471 99 G N 0.969 109.854 108.800 0.142 0.000 2.221 99 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.265 99 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.265 99 G C 0.309 175.308 174.900 0.166 0.000 1.041 99 G CA 0.527 45.708 45.100 0.134 0.000 0.807 99 G HN 0.709 nan 8.290 nan 0.000 0.502 100 K N -0.886 119.629 120.400 0.192 0.000 2.525 100 K HA 0.185 4.500 4.320 -0.009 0.000 0.192 100 K C 2.382 179.053 176.600 0.119 0.000 1.029 100 K CA 0.578 56.996 56.287 0.218 0.000 1.029 100 K CB 0.030 32.624 32.500 0.156 0.000 0.814 100 K HN 0.389 nan 8.250 nan 0.000 0.503 101 L N 2.268 123.549 121.223 0.097 0.000 2.127 101 L HA -0.234 4.100 4.340 -0.009 0.000 0.211 101 L C 2.197 179.037 176.870 -0.050 0.000 1.089 101 L CA 1.759 56.613 54.840 0.023 0.000 0.757 101 L CB -0.388 41.686 42.059 0.024 0.000 0.899 101 L HN 0.231 nan 8.230 nan 0.000 0.434 102 Q N -2.434 117.319 119.800 -0.079 0.000 2.364 102 Q HA -0.196 4.138 4.340 -0.009 0.000 0.207 102 Q C 1.164 177.010 176.000 -0.256 0.000 0.970 102 Q CA 1.829 57.529 55.803 -0.173 0.000 0.888 102 Q CB -0.602 28.008 28.738 -0.214 0.000 0.951 102 Q HN 0.612 nan 8.270 nan 0.000 0.469 103 H N -0.215 118.814 119.070 -0.069 0.000 2.539 103 H HA 0.211 4.761 4.556 -0.009 0.000 0.269 103 H C -0.234 175.027 175.328 -0.113 0.000 0.980 103 H CA -0.600 55.377 56.048 -0.117 0.000 1.152 103 H CB 0.464 30.080 29.762 -0.243 0.000 1.407 103 H HN 0.141 nan 8.280 nan 0.000 0.564 104 L N 1.948 123.162 121.223 -0.014 0.000 2.453 104 L HA 0.111 4.446 4.340 -0.009 0.000 0.272 104 L C -0.198 176.701 176.870 0.050 0.000 1.182 104 L CA 0.113 54.950 54.840 -0.005 0.000 0.858 104 L CB 0.653 42.675 42.059 -0.060 0.000 1.120 104 L HN 0.127 nan 8.230 nan 0.000 0.474 105 E N 4.678 124.939 120.200 0.103 0.000 2.187 105 E HA 0.387 4.732 4.350 -0.009 0.000 0.268 105 E C -0.774 175.981 176.600 0.258 0.000 0.896 105 E CA -0.823 55.648 56.400 0.118 0.000 0.766 105 E CB 1.869 31.601 29.700 0.054 0.000 1.142 105 E HN 0.561 nan 8.360 nan 0.000 0.408 106 R N 0.000 120.659 120.500 0.266 0.000 2.786 106 R HA 0.000 4.334 4.340 -0.009 0.000 0.208 106 R CA 0.000 56.363 56.100 0.438 0.000 0.921 106 R CB 0.000 30.452 30.300 0.254 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535