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 451c_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPEVLFKNK GCVACHAIDT KMVGPAYKDV AAKFAGQAGA EAELAQRIKN DATA SEQUENCE GSQGVWGPIP MPPNAVSDDE AQTLAKWVLS QK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.560 176.600 -0.067 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 2 D N 1.971 122.321 120.400 -0.083 0.000 2.295 2 D HA 0.146 4.800 4.640 0.024 0.000 0.248 2 D C -1.526 174.650 176.300 -0.206 0.000 1.154 2 D CA -2.168 51.758 54.000 -0.123 0.000 0.857 2 D CB 1.236 41.976 40.800 -0.101 0.000 1.117 2 D HN 0.059 nan 8.370 nan 0.000 0.468 3 P HA -0.156 nan 4.420 nan 0.000 0.216 3 P C 0.742 177.545 177.300 -0.828 0.000 1.150 3 P CA 1.176 63.944 63.100 -0.553 0.000 0.837 3 P CB 0.447 31.727 31.700 -0.700 0.000 0.786 4 E N -0.363 119.392 120.200 -0.742 0.000 2.150 4 E HA -0.071 4.293 4.350 0.024 0.000 0.193 4 E C 2.094 178.583 176.600 -0.184 0.000 0.985 4 E CA 0.764 56.851 56.400 -0.522 0.000 0.814 4 E CB -0.412 29.129 29.700 -0.265 0.000 0.752 4 E HN 0.090 nan 8.360 nan 0.000 0.466 5 V N 1.310 121.128 119.914 -0.160 0.000 2.488 5 V HA -0.185 3.949 4.120 0.024 0.000 0.246 5 V C 2.213 178.265 176.094 -0.070 0.000 1.046 5 V CA 1.124 63.377 62.300 -0.079 0.000 1.053 5 V CB -0.312 31.469 31.823 -0.070 0.000 0.679 5 V HN 0.242 nan 8.190 nan 0.000 0.458 6 L N -0.802 120.358 121.223 -0.105 0.000 2.046 6 L HA -0.210 4.144 4.340 0.024 0.000 0.208 6 L C 2.373 179.234 176.870 -0.015 0.000 1.077 6 L CA 2.051 56.850 54.840 -0.068 0.000 0.747 6 L CB -0.637 41.370 42.059 -0.087 0.000 0.896 6 L HN 0.393 nan 8.230 nan 0.000 0.432 7 F N 0.843 120.668 119.950 -0.209 0.000 2.161 7 F HA -0.301 4.242 4.527 0.027 0.000 0.300 7 F C 2.366 178.165 175.800 -0.002 0.000 1.089 7 F CA 1.589 59.534 58.000 -0.091 0.000 1.282 7 F CB 0.100 38.988 39.000 -0.187 0.000 1.010 7 F HN -0.130 nan 8.300 nan 0.000 0.485 8 K N 0.752 121.074 120.400 -0.131 0.000 2.005 8 K HA -0.047 4.287 4.320 0.024 0.000 0.206 8 K C 1.751 178.263 176.600 -0.145 0.000 1.044 8 K CA 1.899 58.059 56.287 -0.212 0.000 0.942 8 K CB -0.767 31.689 32.500 -0.073 0.000 0.727 8 K HN 0.315 nan 8.250 nan 0.000 0.439 9 N N 0.150 118.801 118.700 -0.081 0.000 2.104 9 N HA -0.129 4.626 4.740 0.024 0.000 0.190 9 N C 0.779 176.257 175.510 -0.053 0.000 1.024 9 N CA 0.826 53.841 53.050 -0.058 0.000 0.853 9 N CB 0.092 38.554 38.487 -0.042 0.000 1.008 9 N HN -0.019 nan 8.380 nan 0.000 0.424 10 K N 0.150 120.521 120.400 -0.048 0.000 2.458 10 K HA 0.108 4.442 4.320 0.024 0.000 0.194 10 K C 0.963 177.547 176.600 -0.028 0.000 1.024 10 K CA 0.285 56.558 56.287 -0.024 0.000 1.108 10 K CB 0.422 32.923 32.500 0.002 0.000 0.846 10 K HN 0.347 nan 8.250 nan 0.000 0.518 11 G N 0.758 109.515 108.800 -0.072 0.000 2.179 11 G HA2 -0.342 3.632 3.960 0.024 0.000 0.260 11 G HA3 -0.342 3.632 3.960 0.024 0.000 0.260 11 G C 1.286 176.140 174.900 -0.076 0.000 0.977 11 G CA 0.380 45.435 45.100 -0.076 0.000 0.641 11 G HN 0.337 nan 8.290 nan 0.000 0.533 12 C N -0.418 118.844 119.300 -0.065 0.000 2.403 12 C HA -0.016 4.458 4.460 0.024 0.000 0.277 12 C C 2.780 177.729 174.990 -0.068 0.000 1.248 12 C CA 1.326 60.388 59.018 0.072 0.000 1.762 12 C CB -1.289 26.586 27.740 0.225 0.000 2.014 12 C HN 0.626 nan 8.230 nan 0.000 0.486 13 V N 1.222 120.817 119.914 -0.532 0.000 2.688 13 V HA -0.153 3.981 4.120 0.024 0.000 0.256 13 V C 2.422 178.408 176.094 -0.181 0.000 1.084 13 V CA 2.023 63.979 62.300 -0.574 0.000 1.103 13 V CB -0.650 30.739 31.823 -0.724 0.000 0.688 13 V HN 0.557 nan 8.190 nan 0.000 0.480 14 A N -2.146 120.598 122.820 -0.127 0.000 2.067 14 A HA -0.127 4.207 4.320 0.024 0.000 0.217 14 A C 2.026 179.568 177.584 -0.070 0.000 1.156 14 A CA 1.659 53.650 52.037 -0.077 0.000 0.683 14 A CB -0.528 18.434 19.000 -0.062 0.000 0.808 14 A HN 0.652 nan 8.150 nan 0.000 0.455 15 C N -1.431 117.825 119.300 -0.073 0.000 3.580 15 C HA 0.376 4.850 4.460 0.024 0.000 0.337 15 C C 0.345 175.148 174.990 -0.312 0.000 1.412 15 C CA -0.526 58.378 59.018 -0.190 0.000 1.797 15 C CB -0.692 26.897 27.740 -0.252 0.000 2.470 15 C HN 0.538 nan 8.230 nan 0.000 0.691 16 H N -0.074 118.968 119.070 -0.046 0.000 2.768 16 H HA 0.685 5.256 4.556 0.025 0.000 0.371 16 H C -0.446 174.844 175.328 -0.063 0.000 1.151 16 H CA 0.207 56.166 56.048 -0.148 0.000 1.165 16 H CB 1.996 31.600 29.762 -0.262 0.000 1.722 16 H HN 0.288 nan 8.280 nan 0.000 0.543 17 A N 1.461 124.247 122.820 -0.056 0.000 2.437 17 A HA 0.409 4.743 4.320 0.024 0.000 0.292 17 A C 0.679 178.124 177.584 -0.231 0.000 1.173 17 A CA -0.553 51.471 52.037 -0.023 0.000 0.785 17 A CB 1.044 20.044 19.000 -0.001 0.000 1.351 17 A HN 0.588 nan 8.150 nan 0.000 0.431 18 I N -1.328 119.160 120.570 -0.137 0.000 2.480 18 I HA 0.021 4.206 4.170 0.024 0.000 0.251 18 I C 0.867 176.912 176.117 -0.120 0.000 1.124 18 I CA 2.023 63.226 61.300 -0.162 0.000 1.444 18 I CB -0.177 37.742 38.000 -0.136 0.000 1.098 18 I HN 0.571 nan 8.210 nan 0.000 0.428 19 D N 0.232 120.584 120.400 -0.080 0.000 2.355 19 D HA 0.070 4.724 4.640 0.024 0.000 0.206 19 D C 0.621 176.887 176.300 -0.056 0.000 1.010 19 D CA 1.064 55.028 54.000 -0.059 0.000 0.875 19 D CB 0.569 41.348 40.800 -0.036 0.000 0.966 19 D HN 0.506 nan 8.370 nan 0.000 0.512 20 T N -1.556 112.962 114.554 -0.060 0.000 2.924 20 T HA 0.399 4.763 4.350 0.024 0.000 0.291 20 T C -0.336 174.319 174.700 -0.075 0.000 1.045 20 T CA -0.894 61.174 62.100 -0.053 0.000 1.015 20 T CB 3.032 71.880 68.868 -0.033 0.000 1.103 20 T HN -0.234 nan 8.240 nan 0.000 0.496 21 K N 2.192 122.553 120.400 -0.066 0.000 2.276 21 K HA 0.452 4.787 4.320 0.024 0.000 0.283 21 K C 0.244 176.800 176.600 -0.073 0.000 1.044 21 K CA -0.506 55.733 56.287 -0.081 0.000 0.944 21 K CB 0.654 33.119 32.500 -0.059 0.000 1.012 21 K HN 0.732 nan 8.250 nan 0.000 0.472 22 M N 2.399 121.938 119.600 -0.102 0.000 2.799 22 M HA 0.067 4.562 4.480 0.024 0.000 0.147 22 M C 1.412 177.648 176.300 -0.107 0.000 1.552 22 M CA -0.092 55.152 55.300 -0.093 0.000 1.501 22 M CB -0.009 32.534 32.600 -0.095 0.000 0.757 22 M HN 0.382 nan 8.290 nan 0.000 0.515 23 V N -0.080 119.740 119.914 -0.157 0.000 2.575 23 V HA 0.163 4.298 4.120 0.024 0.000 0.242 23 V C 1.178 177.158 176.094 -0.191 0.000 1.045 23 V CA 1.070 63.280 62.300 -0.150 0.000 1.065 23 V CB -0.493 31.242 31.823 -0.147 0.000 0.717 23 V HN 0.604 nan 8.190 nan 0.000 0.467 24 G N 0.497 109.065 108.800 -0.387 0.000 2.552 24 G HA2 0.537 4.511 3.960 0.024 0.000 0.318 24 G HA3 0.537 4.511 3.960 0.024 0.000 0.318 24 G C -2.805 171.948 174.900 -0.244 0.000 1.240 24 G CA -1.367 43.516 45.100 -0.363 0.000 1.002 24 G HN 0.156 nan 8.290 nan 0.000 0.493 25 P HA 0.244 nan 4.420 nan 0.000 0.268 25 P C -0.009 177.158 177.300 -0.222 0.000 1.208 25 P CA 0.012 62.908 63.100 -0.340 0.000 0.777 25 P CB 0.632 31.724 31.700 -1.014 0.000 0.875 26 A N 2.280 124.953 122.820 -0.245 0.000 2.462 26 A HA 0.062 4.396 4.320 0.024 0.000 0.243 26 A C 1.031 178.485 177.584 -0.216 0.000 1.076 26 A CA -0.077 51.821 52.037 -0.231 0.000 0.773 26 A CB -0.704 18.207 19.000 -0.149 0.000 1.010 26 A HN 0.618 nan 8.150 nan 0.000 0.493 27 Y N 1.435 121.628 120.300 -0.178 0.000 2.274 27 Y HA -0.268 4.295 4.550 0.020 0.000 0.290 27 Y C 2.402 178.172 175.900 -0.217 0.000 1.145 27 Y CA 1.433 59.380 58.100 -0.254 0.000 1.203 27 Y CB -0.100 38.134 38.460 -0.377 0.000 0.984 27 Y HN 0.881 nan 8.280 nan 0.000 0.533 28 K N 0.137 120.510 120.400 -0.046 0.000 2.152 28 K HA -0.194 4.141 4.320 0.024 0.000 0.206 28 K C 0.997 177.584 176.600 -0.022 0.000 1.048 28 K CA 2.096 58.351 56.287 -0.052 0.000 0.933 28 K CB -0.227 32.239 32.500 -0.057 0.000 0.721 28 K HN 0.129 nan 8.250 nan 0.000 0.447 29 D N 0.873 121.250 120.400 -0.039 0.000 2.149 29 D HA -0.071 4.584 4.640 0.024 0.000 0.201 29 D C 2.062 178.420 176.300 0.098 0.000 0.972 29 D CA 0.902 54.909 54.000 0.012 0.000 0.835 29 D CB -0.053 40.720 40.800 -0.044 0.000 0.966 29 D HN 0.095 nan 8.370 nan 0.000 0.476 30 V N 1.332 121.243 119.914 -0.005 0.000 2.358 30 V HA -0.175 3.959 4.120 0.024 0.000 0.246 30 V C 2.508 178.772 176.094 0.284 0.000 1.047 30 V CA 1.688 64.126 62.300 0.230 0.000 1.035 30 V CB -0.769 31.146 31.823 0.154 0.000 0.658 30 V HN 0.169 nan 8.190 nan 0.000 0.452 31 A N 0.022 122.916 122.820 0.123 0.000 1.933 31 A HA -0.078 4.257 4.320 0.024 0.000 0.218 31 A C 2.395 180.022 177.584 0.072 0.000 1.175 31 A CA 1.986 54.072 52.037 0.081 0.000 0.628 31 A CB -0.653 18.335 19.000 -0.021 0.000 0.814 31 A HN 0.555 nan 8.150 nan 0.000 0.444 32 A N -0.082 122.770 122.820 0.052 0.000 1.898 32 A HA -0.119 4.215 4.320 0.024 0.000 0.216 32 A C 2.100 179.676 177.584 -0.014 0.000 1.181 32 A CA 1.980 54.031 52.037 0.023 0.000 0.620 32 A CB -0.409 18.605 19.000 0.023 0.000 0.819 32 A HN 0.551 nan 8.150 nan 0.000 0.442 33 K N -1.226 119.147 120.400 -0.045 0.000 2.057 33 K HA -0.056 4.278 4.320 0.024 0.000 0.206 33 K C 0.903 177.252 176.600 -0.419 0.000 1.050 33 K CA 1.603 57.704 56.287 -0.309 0.000 0.935 33 K CB -0.291 31.882 32.500 -0.544 0.000 0.715 33 K HN 0.421 nan 8.250 nan 0.000 0.439 34 F N 0.727 120.733 119.950 0.094 0.000 2.660 34 F HA 0.302 4.842 4.527 0.022 0.000 0.302 34 F C 1.445 177.262 175.800 0.029 0.000 1.103 34 F CA -0.138 57.896 58.000 0.057 0.000 1.340 34 F CB 0.088 39.130 39.000 0.070 0.000 1.048 34 F HN 0.164 nan 8.300 nan 0.000 0.551 35 A N 1.076 123.958 122.820 0.104 0.000 4.512 35 A HA -0.353 3.982 4.320 0.024 0.000 0.353 35 A C 1.844 179.466 177.584 0.062 0.000 1.537 35 A CA 1.979 54.049 52.037 0.055 0.000 0.843 35 A CB -1.676 17.337 19.000 0.021 0.000 1.321 35 A HN 0.617 nan 8.150 nan 0.000 0.412 36 G N -1.099 107.733 108.800 0.054 0.000 4.951 36 G HA2 0.498 4.472 3.960 0.024 0.000 0.282 36 G HA3 0.498 4.472 3.960 0.024 0.000 0.282 36 G C -0.218 174.715 174.900 0.055 0.000 1.301 36 G CA 0.249 45.378 45.100 0.048 0.000 0.975 36 G HN 0.662 nan 8.290 nan 0.000 0.589 37 Q N 0.863 120.717 119.800 0.089 0.000 2.286 37 Q HA 0.502 4.856 4.340 0.024 0.000 0.257 37 Q C 0.529 176.568 176.000 0.065 0.000 0.941 37 Q CA -0.404 55.453 55.803 0.089 0.000 0.912 37 Q CB 1.989 30.818 28.738 0.152 0.000 1.192 37 Q HN 0.417 nan 8.270 nan 0.000 0.410 38 A N 1.989 124.835 122.820 0.044 0.000 2.566 38 A HA 0.339 4.674 4.320 0.024 0.000 0.245 38 A C 1.264 178.862 177.584 0.023 0.000 1.056 38 A CA 0.822 52.876 52.037 0.028 0.000 0.757 38 A CB -0.600 18.413 19.000 0.022 0.000 0.979 38 A HN 1.050 nan 8.150 nan 0.000 0.508 39 G N 0.986 109.793 108.800 0.010 0.000 2.179 39 G HA2 -0.039 3.935 3.960 0.024 0.000 0.260 39 G HA3 -0.039 3.935 3.960 0.024 0.000 0.260 39 G C 1.157 176.042 174.900 -0.025 0.000 0.977 39 G CA 1.086 46.184 45.100 -0.005 0.000 0.641 39 G HN 1.997 nan 8.290 nan 0.000 0.533 40 A N 0.115 122.924 122.820 -0.018 0.000 1.933 40 A HA 0.090 4.424 4.320 0.024 0.000 0.218 40 A C 1.960 179.477 177.584 -0.112 0.000 1.175 40 A CA 2.332 54.322 52.037 -0.079 0.000 0.628 40 A CB -0.358 18.641 19.000 -0.003 0.000 0.814 40 A HN 0.727 nan 8.150 nan 0.000 0.444 41 E N -0.144 120.021 120.200 -0.058 0.000 2.077 41 E HA -0.136 4.228 4.350 0.024 0.000 0.193 41 E C 2.129 178.693 176.600 -0.060 0.000 0.989 41 E CA 1.032 57.399 56.400 -0.056 0.000 0.800 41 E CB -0.242 29.442 29.700 -0.027 0.000 0.746 41 E HN 0.547 nan 8.360 nan 0.000 0.452 42 A N 0.941 123.733 122.820 -0.048 0.000 1.969 42 A HA -0.191 4.144 4.320 0.024 0.000 0.218 42 A C 1.859 179.409 177.584 -0.057 0.000 1.169 42 A CA 1.468 53.480 52.037 -0.042 0.000 0.635 42 A CB -0.368 18.614 19.000 -0.029 0.000 0.810 42 A HN 0.314 nan 8.150 nan 0.000 0.445 43 E N -0.230 119.919 120.200 -0.085 0.000 2.112 43 E HA -0.038 4.327 4.350 0.024 0.000 0.190 43 E C 1.896 178.414 176.600 -0.136 0.000 0.979 43 E CA 0.704 57.039 56.400 -0.107 0.000 0.814 43 E CB -0.217 29.410 29.700 -0.122 0.000 0.762 43 E HN 0.593 nan 8.360 nan 0.000 0.460 44 L N 0.739 121.854 121.223 -0.181 0.000 2.093 44 L HA -0.132 4.222 4.340 0.024 0.000 0.208 44 L C 2.602 179.427 176.870 -0.076 0.000 1.085 44 L CA 0.838 55.583 54.840 -0.157 0.000 0.755 44 L CB -0.443 41.508 42.059 -0.180 0.000 0.904 44 L HN 0.139 nan 8.230 nan 0.000 0.435 45 A N -0.376 122.406 122.820 -0.062 0.000 1.933 45 A HA -0.294 4.041 4.320 0.024 0.000 0.218 45 A C 2.185 179.757 177.584 -0.019 0.000 1.175 45 A CA 1.903 53.920 52.037 -0.033 0.000 0.628 45 A CB -0.481 18.503 19.000 -0.027 0.000 0.814 45 A HN 0.395 nan 8.150 nan 0.000 0.444 46 Q N -0.099 119.686 119.800 -0.024 0.000 2.119 46 Q HA -0.100 4.254 4.340 0.024 0.000 0.201 46 Q C 2.146 178.147 176.000 0.002 0.000 0.972 46 Q CA 1.808 57.605 55.803 -0.011 0.000 0.847 46 Q CB -0.206 28.522 28.738 -0.015 0.000 0.903 46 Q HN 0.685 nan 8.270 nan 0.000 0.433 47 R N -0.493 120.006 120.500 -0.002 0.000 2.090 47 R HA 0.027 4.382 4.340 0.024 0.000 0.228 47 R C 2.290 178.617 176.300 0.045 0.000 1.110 47 R CA 1.286 57.401 56.100 0.026 0.000 0.973 47 R CB -0.271 30.049 30.300 0.033 0.000 0.869 47 R HN 0.334 nan 8.270 nan 0.000 0.440 48 I N 1.061 121.650 120.570 0.031 0.000 2.226 48 I HA -0.297 3.887 4.170 0.024 0.000 0.245 48 I C 2.631 178.775 176.117 0.046 0.000 1.100 48 I CA 1.380 62.708 61.300 0.047 0.000 1.374 48 I CB -0.211 37.805 38.000 0.026 0.000 1.057 48 I HN 0.146 nan 8.210 nan 0.000 0.413 49 K N 0.784 121.202 120.400 0.029 0.000 2.044 49 K HA -0.081 4.253 4.320 0.024 0.000 0.204 49 K C 1.521 178.139 176.600 0.029 0.000 1.049 49 K CA 1.251 57.553 56.287 0.026 0.000 0.945 49 K CB 0.138 32.647 32.500 0.015 0.000 0.724 49 K HN 0.230 nan 8.250 nan 0.000 0.440 50 N N -0.048 118.669 118.700 0.028 0.000 2.280 50 N HA 0.110 4.865 4.740 0.024 0.000 0.192 50 N C -0.097 175.436 175.510 0.038 0.000 1.109 50 N CA 0.856 53.923 53.050 0.028 0.000 0.855 50 N CB 1.329 39.829 38.487 0.021 0.000 0.974 50 N HN 0.387 nan 8.380 nan 0.000 0.482 51 G N 0.015 108.845 108.800 0.050 0.000 2.587 51 G HA2 -0.030 3.945 3.960 0.024 0.000 0.686 51 G HA3 -0.030 3.945 3.960 0.024 0.000 0.686 51 G C -1.181 173.763 174.900 0.073 0.000 1.236 51 G CA -0.437 44.700 45.100 0.063 0.000 0.820 51 G HN 0.181 nan 8.290 nan 0.000 0.645 52 S N -0.405 115.351 115.700 0.094 0.000 2.556 52 S HA 0.822 5.306 4.470 0.024 0.000 0.271 52 S C -0.785 173.884 174.600 0.115 0.000 1.135 52 S CA 0.192 58.459 58.200 0.113 0.000 0.858 52 S CB 2.011 65.308 63.200 0.162 0.000 1.114 52 S HN 1.237 nan 8.310 nan 0.000 0.468 53 Q N 1.432 121.296 119.800 0.108 0.000 2.353 53 Q HA 0.522 4.876 4.340 0.024 0.000 0.275 53 Q C 0.261 176.315 176.000 0.090 0.000 1.029 53 Q CA 0.174 56.037 55.803 0.100 0.000 0.848 53 Q CB 1.324 30.103 28.738 0.069 0.000 1.390 53 Q HN 1.377 nan 8.270 nan 0.000 0.401 54 G N 0.974 109.829 108.800 0.092 0.000 2.258 54 G HA2 -0.264 3.710 3.960 0.024 0.000 0.233 54 G HA3 -0.264 3.710 3.960 0.024 0.000 0.233 54 G C 0.474 175.388 174.900 0.023 0.000 1.006 54 G CA 0.429 45.561 45.100 0.053 0.000 0.620 54 G HN 0.538 nan 8.290 nan 0.000 0.511 55 V N -1.304 118.636 119.914 0.044 0.000 2.453 55 V HA 0.066 4.200 4.120 0.024 0.000 0.247 55 V C 1.899 177.785 176.094 -0.348 0.000 1.048 55 V CA 2.290 64.512 62.300 -0.129 0.000 1.049 55 V CB -0.452 31.340 31.823 -0.052 0.000 0.672 55 V HN 0.544 nan 8.190 nan 0.000 0.457 56 W N -0.383 120.965 121.300 0.080 0.000 2.862 56 W HA 0.621 5.297 4.660 0.027 0.000 0.376 56 W C 0.775 177.320 176.519 0.043 0.000 1.028 56 W CA 0.635 58.020 57.345 0.065 0.000 1.757 56 W CB 0.819 30.333 29.460 0.090 0.000 1.128 56 W HN 0.318 nan 8.180 nan 0.000 0.566 57 G N 0.222 109.133 108.800 0.185 0.000 2.359 57 G HA2 0.029 4.003 3.960 0.024 0.000 0.293 57 G HA3 0.029 4.003 3.960 0.024 0.000 0.293 57 G C -2.466 172.491 174.900 0.095 0.000 1.300 57 G CA -0.555 44.620 45.100 0.125 0.000 0.888 57 G HN -0.328 nan 8.290 nan 0.000 0.541 58 P HA 0.183 nan 4.420 nan 0.000 0.240 58 P C 0.961 178.293 177.300 0.053 0.000 1.190 58 P CA 0.421 63.552 63.100 0.052 0.000 0.781 58 P CB 0.073 31.795 31.700 0.037 0.000 0.931 59 I N -1.172 119.435 120.570 0.061 0.000 2.428 59 I HA 0.575 4.759 4.170 0.024 0.000 0.296 59 I C -2.655 173.501 176.117 0.066 0.000 0.985 59 I CA -3.042 58.288 61.300 0.051 0.000 1.260 59 I CB 1.294 39.316 38.000 0.036 0.000 1.389 59 I HN -0.291 nan 8.210 nan 0.000 0.484 60 P HA 0.252 nan 4.420 nan 0.000 0.281 60 P C -1.057 176.284 177.300 0.068 0.000 1.249 60 P CA -0.665 62.476 63.100 0.067 0.000 0.810 60 P CB 1.474 33.205 31.700 0.052 0.000 1.008 61 M N 3.647 123.302 119.600 0.092 0.000 2.084 61 M HA 0.343 4.837 4.480 0.024 0.000 0.351 61 M C -2.443 173.904 176.300 0.077 0.000 1.240 61 M CA -2.228 53.129 55.300 0.095 0.000 1.083 61 M CB 0.903 33.591 32.600 0.147 0.000 1.593 61 M HN 0.107 nan 8.290 nan 0.000 0.463 62 P HA 0.173 nan 4.420 nan 0.000 0.269 62 P C -2.642 174.690 177.300 0.052 0.000 1.215 62 P CA -0.729 62.400 63.100 0.047 0.000 0.780 62 P CB -0.481 31.240 31.700 0.035 0.000 0.898 63 P HA -0.005 nan 4.420 nan 0.000 0.265 63 P C -0.481 176.842 177.300 0.038 0.000 1.193 63 P CA 0.483 63.607 63.100 0.040 0.000 0.765 63 P CB 0.478 32.196 31.700 0.030 0.000 0.823 64 N N 1.072 119.797 118.700 0.041 0.000 2.489 64 N HA 0.312 5.066 4.740 0.024 0.000 0.284 64 N C 0.103 175.628 175.510 0.026 0.000 1.158 64 N CA -0.537 52.537 53.050 0.039 0.000 0.965 64 N CB 1.274 39.793 38.487 0.052 0.000 1.195 64 N HN 0.367 nan 8.380 nan 0.000 0.506 65 A N 1.010 123.842 122.820 0.020 0.000 3.135 65 A HA 0.340 4.674 4.320 0.024 0.000 0.253 65 A C 0.201 177.790 177.584 0.009 0.000 1.638 65 A CA -0.438 51.606 52.037 0.012 0.000 1.295 65 A CB -1.008 17.996 19.000 0.007 0.000 1.106 65 A HN 0.392 nan 8.150 nan 0.000 0.648 66 V N -1.412 118.509 119.914 0.012 0.000 2.864 66 V HA 0.864 4.998 4.120 0.024 0.000 0.314 66 V C 0.181 176.278 176.094 0.005 0.000 1.073 66 V CA -0.286 62.019 62.300 0.008 0.000 0.956 66 V CB 1.365 33.196 31.823 0.013 0.000 1.023 66 V HN 0.630 nan 8.190 nan 0.000 0.435 67 S N 0.622 116.323 115.700 0.001 0.000 2.681 67 S HA 0.296 4.780 4.470 0.024 0.000 0.270 67 S C 0.679 175.279 174.600 -0.001 0.000 1.209 67 S CA 0.032 58.231 58.200 -0.000 0.000 0.988 67 S CB 1.219 64.417 63.200 -0.003 0.000 1.006 67 S HN 0.853 nan 8.310 nan 0.000 0.558 68 D N 1.051 121.451 120.400 -0.001 0.000 2.123 68 D HA -0.171 4.483 4.640 0.024 0.000 0.196 68 D C 1.586 177.883 176.300 -0.004 0.000 0.992 68 D CA 1.801 55.799 54.000 -0.002 0.000 0.833 68 D CB -0.246 40.553 40.800 -0.003 0.000 0.954 68 D HN 0.852 nan 8.370 nan 0.000 0.455 69 D N 0.470 120.866 120.400 -0.006 0.000 2.219 69 D HA -0.159 4.496 4.640 0.024 0.000 0.205 69 D C 1.520 177.815 176.300 -0.009 0.000 0.970 69 D CA 0.776 54.772 54.000 -0.007 0.000 0.851 69 D CB -0.448 40.347 40.800 -0.008 0.000 0.943 69 D HN 0.317 nan 8.370 nan 0.000 0.488 70 E N 0.721 120.915 120.200 -0.009 0.000 2.107 70 E HA -0.034 4.330 4.350 0.024 0.000 0.191 70 E C 2.302 178.899 176.600 -0.006 0.000 0.982 70 E CA 1.003 57.396 56.400 -0.012 0.000 0.809 70 E CB -0.083 29.611 29.700 -0.010 0.000 0.756 70 E HN 0.397 nan 8.360 nan 0.000 0.459 71 A N 1.175 123.994 122.820 -0.002 0.000 1.930 71 A HA -0.201 4.134 4.320 0.024 0.000 0.217 71 A C 2.114 179.695 177.584 -0.004 0.000 1.175 71 A CA 1.075 53.112 52.037 0.001 0.000 0.627 71 A CB -0.232 18.768 19.000 0.001 0.000 0.815 71 A HN 0.098 nan 8.150 nan 0.000 0.443 72 Q N -0.548 119.249 119.800 -0.006 0.000 2.119 72 Q HA -0.115 4.239 4.340 0.024 0.000 0.201 72 Q C 2.196 178.197 176.000 0.002 0.000 0.972 72 Q CA 1.980 57.780 55.803 -0.006 0.000 0.847 72 Q CB -0.824 27.910 28.738 -0.006 0.000 0.903 72 Q HN 0.664 nan 8.270 nan 0.000 0.433 73 T N 1.777 116.331 114.554 0.001 0.000 2.746 73 T HA -0.084 4.280 4.350 0.024 0.000 0.267 73 T C 2.069 176.790 174.700 0.034 0.000 1.039 73 T CA 0.822 62.925 62.100 0.005 0.000 1.142 73 T CB -0.183 68.673 68.868 -0.020 0.000 0.866 73 T HN 0.151 nan 8.240 nan 0.000 0.444 74 L N 0.565 121.803 121.223 0.025 0.000 2.056 74 L HA -0.032 4.322 4.340 0.024 0.000 0.207 74 L C 3.009 179.916 176.870 0.061 0.000 1.078 74 L CA 1.102 55.985 54.840 0.071 0.000 0.749 74 L CB -0.597 41.486 42.059 0.040 0.000 0.901 74 L HN 0.232 nan 8.230 nan 0.000 0.433 75 A N 0.149 122.969 122.820 0.001 0.000 1.902 75 A HA -0.269 4.066 4.320 0.024 0.000 0.217 75 A C 2.396 179.961 177.584 -0.033 0.000 1.181 75 A CA 2.057 54.067 52.037 -0.045 0.000 0.623 75 A CB -0.496 18.476 19.000 -0.047 0.000 0.818 75 A HN 0.364 nan 8.150 nan 0.000 0.443 76 K N -1.790 118.617 120.400 0.011 0.000 2.057 76 K HA -0.225 4.109 4.320 0.024 0.000 0.207 76 K C 1.903 178.532 176.600 0.048 0.000 1.049 76 K CA 1.773 58.073 56.287 0.023 0.000 0.931 76 K CB -0.348 32.174 32.500 0.037 0.000 0.714 76 K HN 0.633 nan 8.250 nan 0.000 0.440 77 W N 1.293 122.521 121.300 -0.121 0.000 2.388 77 W HA -0.140 4.519 4.660 -0.002 0.000 0.294 77 W C 1.569 177.969 176.519 -0.199 0.000 1.212 77 W CA 1.013 58.273 57.345 -0.141 0.000 1.271 77 W CB -0.273 29.100 29.460 -0.145 0.000 1.126 77 W HN -0.167 nan 8.180 nan 0.000 0.535 78 V N 1.432 121.140 119.914 -0.343 0.000 2.343 78 V HA -0.327 3.807 4.120 0.024 0.000 0.247 78 V C 2.333 178.207 176.094 -0.367 0.000 1.051 78 V CA 2.039 63.961 62.300 -0.630 0.000 1.036 78 V CB -1.034 30.422 31.823 -0.612 0.000 0.654 78 V HN 0.217 nan 8.190 nan 0.000 0.451 79 L N 0.872 121.977 121.223 -0.196 0.000 2.362 79 L HA -0.097 4.257 4.340 0.024 0.000 0.219 79 L C 2.355 179.155 176.870 -0.116 0.000 1.134 79 L CA 1.483 56.266 54.840 -0.095 0.000 0.807 79 L CB -0.505 41.535 42.059 -0.033 0.000 0.927 79 L HN 0.545 nan 8.230 nan 0.000 0.447 80 S N -1.749 113.843 115.700 -0.181 0.000 2.593 80 S HA -0.031 4.453 4.470 0.024 0.000 0.217 80 S C 1.430 175.910 174.600 -0.200 0.000 0.966 80 S CA -0.147 57.964 58.200 -0.149 0.000 0.914 80 S CB -0.006 63.130 63.200 -0.107 0.000 0.776 80 S HN 0.348 nan 8.310 nan 0.000 0.523 81 Q N 1.254 120.884 119.800 -0.283 0.000 2.387 81 Q HA 0.314 4.669 4.340 0.024 0.000 0.211 81 Q C 0.235 176.155 176.000 -0.134 0.000 0.952 81 Q CA 0.417 56.068 55.803 -0.253 0.000 0.957 81 Q CB -0.119 28.416 28.738 -0.338 0.000 1.002 81 Q HN 0.663 nan 8.270 nan 0.000 0.502 82 K N 0.000 120.343 120.400 -0.094 0.000 2.780 82 K HA 0.000 4.334 4.320 0.024 0.000 0.191 82 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 82 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543