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 3mvd_1_D DATA FIRST_RESID 29 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSA 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.689 174.700 -0.019 0.000 1.109 29 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 29 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 30 R N 0.202 120.689 120.500 -0.021 0.000 2.401 30 R HA 0.686 5.026 4.340 0.000 0.000 0.299 30 R C -0.179 176.103 176.300 -0.030 0.000 1.064 30 R CA -0.767 55.317 56.100 -0.026 0.000 1.000 30 R CB -0.027 30.256 30.300 -0.028 0.000 0.973 30 R HN 0.513 nan 8.270 nan 0.000 0.438 31 K N 3.566 123.947 120.400 -0.032 0.000 2.274 31 K HA 0.206 4.526 4.320 0.000 0.000 0.262 31 K C -0.212 176.360 176.600 -0.046 0.000 0.961 31 K CA -0.852 55.413 56.287 -0.036 0.000 0.833 31 K CB 0.893 33.376 32.500 -0.028 0.000 1.102 31 K HN 0.875 nan 8.250 nan 0.000 0.436 32 E N 0.328 120.491 120.200 -0.061 0.000 2.318 32 E HA 0.674 5.024 4.350 0.000 0.000 0.265 32 E C -0.099 176.444 176.600 -0.096 0.000 1.069 32 E CA -0.377 55.974 56.400 -0.081 0.000 0.893 32 E CB 1.316 30.957 29.700 -0.097 0.000 1.076 32 E HN 0.651 nan 8.360 nan 0.000 0.414 33 S N 0.572 116.209 115.700 -0.106 0.000 2.611 33 S HA 0.194 4.664 4.470 0.000 0.000 0.268 33 S C -0.631 173.934 174.600 -0.058 0.000 1.156 33 S CA -0.889 57.259 58.200 -0.088 0.000 0.817 33 S CB 0.061 63.269 63.200 0.014 0.000 1.122 33 S HN 0.558 nan 8.310 nan 0.000 0.466 34 Y N 1.075 121.474 120.300 0.165 0.000 2.477 34 Y HA 0.355 4.906 4.550 0.000 0.000 0.303 34 Y C 2.336 178.357 175.900 0.201 0.000 1.202 34 Y CA 0.240 58.541 58.100 0.336 0.000 1.282 34 Y CB -0.835 37.778 38.460 0.254 0.000 1.071 34 Y HN 0.861 nan 8.280 nan 0.000 0.510 35 A N 1.375 124.291 122.820 0.160 0.000 1.869 35 A HA -0.266 4.054 4.320 0.000 0.000 0.218 35 A C 2.225 179.832 177.584 0.038 0.000 1.203 35 A CA 2.324 54.415 52.037 0.090 0.000 0.638 35 A CB -1.039 17.971 19.000 0.018 0.000 0.831 35 A HN 0.688 nan 8.150 nan 0.000 0.450 36 I N -3.561 116.908 120.570 -0.168 0.000 2.394 36 I HA -0.218 3.952 4.170 0.000 0.000 0.251 36 I C 2.236 178.275 176.117 -0.130 0.000 1.136 36 I CA 1.656 62.820 61.300 -0.226 0.000 1.425 36 I CB -0.510 37.245 38.000 -0.408 0.000 1.079 36 I HN 0.392 nan 8.210 nan 0.000 0.425 37 Y N 1.214 121.603 120.300 0.149 0.000 2.263 37 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 37 Y C 2.719 178.715 175.900 0.161 0.000 1.130 37 Y CA 1.029 59.223 58.100 0.157 0.000 1.179 37 Y CB -0.742 37.833 38.460 0.190 0.000 0.998 37 Y HN -0.052 nan 8.280 nan 0.000 0.532 38 V N -0.684 119.419 119.914 0.315 0.000 2.407 38 V HA -0.324 3.796 4.120 0.000 0.000 0.248 38 V C 1.923 178.122 176.094 0.174 0.000 1.055 38 V CA 1.861 64.295 62.300 0.223 0.000 1.049 38 V CB -0.789 31.159 31.823 0.209 0.000 0.662 38 V HN 0.436 nan 8.190 nan 0.000 0.455 39 Y N 0.854 121.199 120.300 0.074 0.000 2.220 39 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 39 Y C 2.517 178.448 175.900 0.051 0.000 1.129 39 Y CA 1.668 59.795 58.100 0.046 0.000 1.161 39 Y CB -0.025 38.444 38.460 0.014 0.000 0.997 39 Y HN 0.148 nan 8.280 nan 0.000 0.522 40 K N -0.823 119.714 120.400 0.229 0.000 2.097 40 K HA -0.157 4.163 4.320 0.000 0.000 0.206 40 K C 1.897 178.548 176.600 0.085 0.000 1.049 40 K CA 1.615 57.996 56.287 0.158 0.000 0.933 40 K CB -0.355 32.245 32.500 0.167 0.000 0.717 40 K HN 0.172 nan 8.250 nan 0.000 0.442 41 V N 1.518 121.485 119.914 0.089 0.000 2.358 41 V HA -0.206 3.914 4.120 0.000 0.000 0.246 41 V C 2.124 178.217 176.094 -0.002 0.000 1.047 41 V CA 1.225 63.556 62.300 0.052 0.000 1.035 41 V CB -0.368 31.501 31.823 0.075 0.000 0.658 41 V HN 0.256 nan 8.190 nan 0.000 0.452 42 L N 0.224 121.420 121.223 -0.044 0.000 2.079 42 L HA -0.116 4.224 4.340 0.000 0.000 0.210 42 L C 2.268 179.068 176.870 -0.117 0.000 1.081 42 L CA 1.960 56.738 54.840 -0.103 0.000 0.752 42 L CB -0.766 41.149 42.059 -0.240 0.000 0.896 42 L HN 0.117 nan 8.230 nan 0.000 0.433 43 K N -0.388 119.928 120.400 -0.140 0.000 2.365 43 K HA -0.054 4.266 4.320 0.000 0.000 0.199 43 K C 2.030 178.605 176.600 -0.040 0.000 1.045 43 K CA 0.953 57.188 56.287 -0.086 0.000 0.962 43 K CB -0.110 32.370 32.500 -0.032 0.000 0.759 43 K HN 0.595 nan 8.250 nan 0.000 0.469 44 Q N -0.150 119.628 119.800 -0.036 0.000 2.212 44 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 44 Q C 1.817 177.763 176.000 -0.091 0.000 0.950 44 Q CA 0.714 56.494 55.803 -0.039 0.000 0.863 44 Q CB 0.399 29.127 28.738 -0.017 0.000 0.944 44 Q HN 0.006 nan 8.270 nan 0.000 0.465 45 V N -0.579 119.260 119.914 -0.125 0.000 2.992 45 V HA -0.008 4.112 4.120 0.000 0.000 0.250 45 V C 0.334 176.079 176.094 -0.582 0.000 1.090 45 V CA 0.808 62.937 62.300 -0.284 0.000 1.101 45 V CB 0.135 31.842 31.823 -0.193 0.000 0.743 45 V HN 0.305 nan 8.190 nan 0.000 0.468 46 H N -0.917 118.118 119.070 -0.057 0.000 2.750 46 H HA 0.223 4.779 4.556 -0.000 0.000 0.261 46 H C -2.268 173.019 175.328 -0.068 0.000 1.387 46 H CA -1.184 54.829 56.048 -0.058 0.000 1.557 46 H CB 1.467 31.191 29.762 -0.063 0.000 1.756 46 H HN 0.154 nan 8.280 nan 0.000 0.580 47 P HA -0.106 nan 4.420 nan 0.000 0.219 47 P C 0.642 177.952 177.300 0.018 0.000 1.146 47 P CA 1.222 64.327 63.100 0.007 0.000 0.808 47 P CB 0.474 32.178 31.700 0.007 0.000 0.779 48 D N -1.855 118.566 120.400 0.035 0.000 2.427 48 D HA 0.098 4.738 4.640 0.000 0.000 0.224 48 D C -0.066 176.242 176.300 0.013 0.000 1.157 48 D CA 0.455 54.470 54.000 0.026 0.000 0.828 48 D CB -0.142 40.675 40.800 0.027 0.000 0.974 48 D HN 0.066 nan 8.370 nan 0.000 0.498 49 T N -0.179 114.376 114.554 0.002 0.000 2.841 49 T HA 0.646 4.996 4.350 0.000 0.000 0.283 49 T C 0.460 175.120 174.700 -0.066 0.000 1.000 49 T CA -0.737 61.342 62.100 -0.036 0.000 0.977 49 T CB 2.276 71.102 68.868 -0.070 0.000 0.979 49 T HN 0.045 nan 8.240 nan 0.000 0.446 50 G N 1.178 109.955 108.800 -0.038 0.000 2.753 50 G HA2 0.847 4.807 3.960 0.000 0.000 0.285 50 G HA3 0.847 4.807 3.960 0.000 0.000 0.285 50 G C -1.331 173.563 174.900 -0.010 0.000 1.344 50 G CA -0.671 44.425 45.100 -0.007 0.000 1.050 50 G HN 0.781 nan 8.290 nan 0.000 0.532 51 I N 0.016 120.621 120.570 0.059 0.000 2.680 51 I HA 0.362 4.532 4.170 0.000 0.000 0.291 51 I C 0.162 176.322 176.117 0.071 0.000 1.244 51 I CA -0.752 60.577 61.300 0.048 0.000 1.042 51 I CB 2.124 40.151 38.000 0.045 0.000 1.277 51 I HN 0.696 nan 8.210 nan 0.000 0.423 52 S N 3.839 119.563 115.700 0.040 0.000 2.585 52 S HA 0.137 4.608 4.470 0.000 0.000 0.273 52 S C 1.279 175.904 174.600 0.042 0.000 1.339 52 S CA 0.095 58.317 58.200 0.036 0.000 1.028 52 S CB 1.561 64.772 63.200 0.019 0.000 0.906 52 S HN 0.806 nan 8.310 nan 0.000 0.528 53 S N 2.225 117.946 115.700 0.035 0.000 2.370 53 S HA -0.154 4.316 4.470 0.000 0.000 0.226 53 S C 2.090 176.710 174.600 0.034 0.000 1.033 53 S CA 1.236 59.456 58.200 0.034 0.000 1.011 53 S CB -1.428 61.785 63.200 0.022 0.000 0.852 53 S HN 1.125 nan 8.310 nan 0.000 0.457 54 K N 1.458 121.874 120.400 0.026 0.000 2.097 54 K HA 0.353 4.673 4.320 0.000 0.000 0.206 54 K C 2.473 179.089 176.600 0.028 0.000 1.049 54 K CA 1.529 57.831 56.287 0.024 0.000 0.933 54 K CB -1.583 30.927 32.500 0.017 0.000 0.717 54 K HN 0.739 nan 8.250 nan 0.000 0.442 55 A N 0.179 123.014 122.820 0.025 0.000 1.930 55 A HA 0.045 4.365 4.320 0.000 0.000 0.217 55 A C 2.398 180.006 177.584 0.039 0.000 1.175 55 A CA 2.088 54.139 52.037 0.022 0.000 0.627 55 A CB -0.324 18.683 19.000 0.011 0.000 0.815 55 A HN 0.588 nan 8.150 nan 0.000 0.443 56 M N -0.044 119.590 119.600 0.056 0.000 2.175 56 M HA -0.066 4.414 4.480 0.000 0.000 0.264 56 M C 2.214 178.565 176.300 0.085 0.000 1.063 56 M CA 2.116 57.465 55.300 0.081 0.000 1.119 56 M CB -0.652 32.003 32.600 0.092 0.000 1.377 56 M HN 0.369 nan 8.290 nan 0.000 0.415 57 S N 0.113 115.854 115.700 0.068 0.000 2.353 57 S HA -0.141 4.329 4.470 0.000 0.000 0.222 57 S C 1.967 176.616 174.600 0.081 0.000 1.035 57 S CA 1.812 60.054 58.200 0.069 0.000 1.025 57 S CB -0.561 62.669 63.200 0.050 0.000 0.902 57 S HN 0.605 nan 8.310 nan 0.000 0.440 58 I N 1.357 121.967 120.570 0.067 0.000 2.194 58 I HA -0.230 3.940 4.170 0.000 0.000 0.246 58 I C 2.565 178.747 176.117 0.108 0.000 1.093 58 I CA 1.253 62.596 61.300 0.072 0.000 1.355 58 I CB -0.330 37.693 38.000 0.037 0.000 1.046 58 I HN 0.379 nan 8.210 nan 0.000 0.413 59 M N -0.096 119.563 119.600 0.099 0.000 2.159 59 M HA -0.200 4.280 4.480 0.000 0.000 0.263 59 M C 2.060 178.482 176.300 0.203 0.000 1.063 59 M CA 1.682 57.065 55.300 0.139 0.000 1.110 59 M CB -1.626 31.036 32.600 0.103 0.000 1.374 59 M HN 0.261 nan 8.290 nan 0.000 0.411 60 N N 0.265 119.069 118.700 0.174 0.000 2.142 60 N HA -0.081 4.659 4.740 0.000 0.000 0.186 60 N C 1.557 177.167 175.510 0.167 0.000 1.023 60 N CA 1.675 54.845 53.050 0.200 0.000 0.852 60 N CB 0.049 38.648 38.487 0.187 0.000 0.998 60 N HN 0.168 nan 8.380 nan 0.000 0.424 61 S N -0.440 115.347 115.700 0.144 0.000 2.382 61 S HA -0.087 4.383 4.470 0.000 0.000 0.228 61 S C 1.572 176.246 174.600 0.123 0.000 1.027 61 S CA 0.800 59.070 58.200 0.117 0.000 0.991 61 S CB -0.512 62.751 63.200 0.104 0.000 0.823 61 S HN 0.497 nan 8.310 nan 0.000 0.469 62 F N 2.598 122.557 119.950 0.016 0.000 2.102 62 F HA -0.110 4.417 4.527 0.000 0.000 0.298 62 F C 2.081 177.866 175.800 -0.026 0.000 1.105 62 F CA 1.018 59.018 58.000 -0.001 0.000 1.239 62 F CB -0.570 38.428 39.000 -0.003 0.000 0.991 62 F HN -0.039 nan 8.300 nan 0.000 0.474 63 V N 1.095 120.917 119.914 -0.154 0.000 2.295 63 V HA -0.316 3.804 4.120 0.000 0.000 0.246 63 V C 2.297 178.203 176.094 -0.314 0.000 1.049 63 V CA 2.153 64.221 62.300 -0.387 0.000 1.024 63 V CB -0.883 30.625 31.823 -0.524 0.000 0.648 63 V HN 0.389 nan 8.190 nan 0.000 0.447 64 N N 0.087 118.708 118.700 -0.133 0.000 2.166 64 N HA -0.181 4.559 4.740 0.000 0.000 0.186 64 N C 1.678 177.185 175.510 -0.005 0.000 1.019 64 N CA 1.720 54.761 53.050 -0.016 0.000 0.856 64 N CB -0.376 38.142 38.487 0.051 0.000 0.993 64 N HN 0.549 nan 8.380 nan 0.000 0.426 65 D N 0.752 121.111 120.400 -0.068 0.000 2.077 65 D HA -0.081 4.559 4.640 0.000 0.000 0.193 65 D C 2.012 178.246 176.300 -0.110 0.000 0.989 65 D CA 0.779 54.739 54.000 -0.067 0.000 0.831 65 D CB -0.256 40.504 40.800 -0.067 0.000 0.979 65 D HN -0.087 nan 8.370 nan 0.000 0.449 66 V N 0.669 120.410 119.914 -0.288 0.000 2.324 66 V HA -0.244 3.876 4.120 0.000 0.000 0.250 66 V C 2.384 178.395 176.094 -0.139 0.000 1.060 66 V CA 1.911 64.038 62.300 -0.289 0.000 1.042 66 V CB -0.821 30.685 31.823 -0.530 0.000 0.650 66 V HN 0.240 nan 8.190 nan 0.000 0.450 67 F N 1.132 120.943 119.950 -0.231 0.000 2.065 67 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 67 F C 2.500 178.244 175.800 -0.094 0.000 1.112 67 F CA 2.380 60.293 58.000 -0.145 0.000 1.212 67 F CB -0.163 38.771 39.000 -0.109 0.000 0.975 67 F HN 0.187 nan 8.300 nan 0.000 0.476 68 E N -0.126 120.243 120.200 0.282 0.000 2.110 68 E HA -0.219 4.131 4.350 0.000 0.000 0.193 68 E C 2.275 178.881 176.600 0.011 0.000 0.988 68 E CA 1.212 57.718 56.400 0.176 0.000 0.804 68 E CB -0.172 29.608 29.700 0.134 0.000 0.745 68 E HN 0.479 nan 8.360 nan 0.000 0.458 69 R N 0.467 120.950 120.500 -0.027 0.000 2.070 69 R HA -0.120 4.220 4.340 0.000 0.000 0.233 69 R C 2.457 178.705 176.300 -0.087 0.000 1.137 69 R CA 1.280 57.349 56.100 -0.051 0.000 0.945 69 R CB -0.415 29.852 30.300 -0.055 0.000 0.845 69 R HN 0.203 nan 8.270 nan 0.000 0.430 70 I N 0.644 121.130 120.570 -0.140 0.000 2.179 70 I HA -0.246 3.924 4.170 0.000 0.000 0.242 70 I C 2.662 178.656 176.117 -0.206 0.000 1.088 70 I CA 1.267 62.462 61.300 -0.174 0.000 1.357 70 I CB -0.435 37.431 38.000 -0.224 0.000 1.051 70 I HN 0.207 nan 8.210 nan 0.000 0.409 71 A N 0.905 123.550 122.820 -0.291 0.000 1.898 71 A HA -0.096 4.224 4.320 0.000 0.000 0.216 71 A C 2.430 179.932 177.584 -0.136 0.000 1.181 71 A CA 1.796 53.674 52.037 -0.266 0.000 0.620 71 A CB -1.384 17.409 19.000 -0.345 0.000 0.819 71 A HN 0.458 nan 8.150 nan 0.000 0.442 72 G N -0.419 108.325 108.800 -0.094 0.000 2.421 72 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 72 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 72 G C 1.483 176.333 174.900 -0.083 0.000 1.171 72 G CA 1.375 46.434 45.100 -0.068 0.000 0.775 72 G HN 0.553 nan 8.290 nan 0.000 0.543 73 E N 0.901 121.056 120.200 -0.075 0.000 2.051 73 E HA 0.042 4.392 4.350 0.000 0.000 0.192 73 E C 2.713 179.267 176.600 -0.077 0.000 0.991 73 E CA 1.420 57.785 56.400 -0.059 0.000 0.799 73 E CB -0.580 29.097 29.700 -0.038 0.000 0.748 73 E HN 0.279 nan 8.360 nan 0.000 0.449 74 A N -0.029 122.737 122.820 -0.090 0.000 1.940 74 A HA -0.200 4.120 4.320 0.000 0.000 0.219 74 A C 2.411 179.939 177.584 -0.094 0.000 1.176 74 A CA 2.010 53.995 52.037 -0.087 0.000 0.631 74 A CB -1.055 17.882 19.000 -0.105 0.000 0.814 74 A HN 0.337 nan 8.150 nan 0.000 0.446 75 S N -0.677 114.960 115.700 -0.106 0.000 2.356 75 S HA -0.207 4.263 4.470 0.000 0.000 0.223 75 S C 2.200 176.705 174.600 -0.159 0.000 1.032 75 S CA 1.642 59.777 58.200 -0.109 0.000 1.005 75 S CB -0.315 62.823 63.200 -0.102 0.000 0.867 75 S HN 0.615 nan 8.310 nan 0.000 0.449 76 R N 0.131 120.489 120.500 -0.236 0.000 2.096 76 R HA 0.062 4.402 4.340 0.000 0.000 0.235 76 R C 2.391 178.337 176.300 -0.590 0.000 1.127 76 R CA 1.472 57.269 56.100 -0.505 0.000 0.968 76 R CB -0.422 29.584 30.300 -0.490 0.000 0.861 76 R HN 0.418 nan 8.270 nan 0.000 0.440 77 L N -0.221 120.865 121.223 -0.228 0.000 2.017 77 L HA -0.186 4.154 4.340 0.000 0.000 0.208 77 L C 2.601 179.453 176.870 -0.030 0.000 1.073 77 L CA 1.377 56.191 54.840 -0.043 0.000 0.745 77 L CB -0.538 41.524 42.059 0.005 0.000 0.894 77 L HN 0.270 nan 8.230 nan 0.000 0.432 78 A N -0.861 121.928 122.820 -0.051 0.000 1.933 78 A HA -0.296 4.024 4.320 0.000 0.000 0.218 78 A C 2.074 179.654 177.584 -0.007 0.000 1.175 78 A CA 1.991 54.015 52.037 -0.021 0.000 0.628 78 A CB -0.776 18.211 19.000 -0.022 0.000 0.814 78 A HN 0.547 nan 8.150 nan 0.000 0.444 79 H N -1.878 117.103 119.070 -0.149 0.000 2.333 79 H HA -0.104 4.452 4.556 -0.000 0.000 0.302 79 H C 1.764 177.083 175.328 -0.016 0.000 1.075 79 H CA 2.002 57.974 56.048 -0.127 0.000 1.348 79 H CB -0.431 29.196 29.762 -0.226 0.000 1.393 79 H HN 0.600 nan 8.280 nan 0.000 0.509 80 Y N 0.057 120.353 120.300 -0.007 0.000 2.256 80 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 80 Y C 1.456 177.301 175.900 -0.092 0.000 1.155 80 Y CA 0.770 58.834 58.100 -0.060 0.000 1.203 80 Y CB 0.073 38.538 38.460 0.010 0.000 0.980 80 Y HN 0.378 nan 8.280 nan 0.000 0.530 81 N N 0.299 119.044 118.700 0.075 0.000 2.279 81 N HA 0.045 4.785 4.740 0.000 0.000 0.226 81 N C -0.400 175.098 175.510 -0.020 0.000 1.126 81 N CA 0.128 53.193 53.050 0.025 0.000 0.846 81 N CB 0.335 38.842 38.487 0.033 0.000 1.050 81 N HN 0.210 nan 8.380 nan 0.000 0.502 82 K N 0.738 121.096 120.400 -0.069 0.000 3.077 82 K HA -0.211 4.109 4.320 0.000 0.000 0.264 82 K C -0.414 176.164 176.600 -0.037 0.000 1.008 82 K CA 0.718 56.958 56.287 -0.079 0.000 0.740 82 K CB -0.985 31.476 32.500 -0.064 0.000 1.273 82 K HN 0.307 nan 8.250 nan 0.000 0.477 83 R N -0.141 120.345 120.500 -0.024 0.000 2.740 83 R HA 0.292 4.633 4.340 0.000 0.000 0.282 83 R C 0.621 176.921 176.300 -0.000 0.000 0.969 83 R CA -0.252 55.842 56.100 -0.009 0.000 0.918 83 R CB 1.456 31.752 30.300 -0.007 0.000 1.175 83 R HN 0.248 nan 8.270 nan 0.000 0.464 84 S N -0.581 115.120 115.700 0.002 0.000 2.574 84 S HA 0.156 4.626 4.470 0.000 0.000 0.242 84 S C -0.117 174.483 174.600 0.001 0.000 0.982 84 S CA -0.412 57.792 58.200 0.007 0.000 0.977 84 S CB 0.462 63.668 63.200 0.010 0.000 0.814 84 S HN 0.451 nan 8.310 nan 0.000 0.464 85 T N 2.363 116.915 114.554 -0.004 0.000 2.879 85 T HA 0.476 4.826 4.350 0.000 0.000 0.290 85 T C -0.480 174.210 174.700 -0.016 0.000 0.993 85 T CA -0.451 61.644 62.100 -0.008 0.000 0.975 85 T CB 1.245 70.110 68.868 -0.005 0.000 0.981 85 T HN 0.281 nan 8.240 nan 0.000 0.439 86 I N 4.547 125.104 120.570 -0.022 0.000 2.308 86 I HA 0.235 4.405 4.170 0.000 0.000 0.293 86 I C 1.255 177.350 176.117 -0.036 0.000 1.078 86 I CA -0.287 60.992 61.300 -0.036 0.000 1.292 86 I CB 0.490 38.460 38.000 -0.049 0.000 1.423 86 I HN 0.703 nan 8.210 nan 0.000 0.493 87 T N 0.888 115.422 114.554 -0.033 0.000 2.922 87 T HA 0.197 4.547 4.350 0.000 0.000 0.281 87 T C 1.302 175.977 174.700 -0.041 0.000 1.005 87 T CA -0.205 61.877 62.100 -0.030 0.000 0.982 87 T CB 1.550 70.407 68.868 -0.018 0.000 1.158 87 T HN 0.538 nan 8.240 nan 0.000 0.566 88 S N -0.410 115.268 115.700 -0.037 0.000 2.440 88 S HA -0.151 4.319 4.470 0.000 0.000 0.238 88 S C 1.994 176.573 174.600 -0.036 0.000 1.010 88 S CA 0.766 58.941 58.200 -0.043 0.000 0.972 88 S CB -0.653 62.527 63.200 -0.034 0.000 0.774 88 S HN 0.757 nan 8.310 nan 0.000 0.501 89 R N 1.044 121.528 120.500 -0.027 0.000 2.073 89 R HA -0.016 4.324 4.340 0.000 0.000 0.229 89 R C 2.117 178.402 176.300 -0.025 0.000 1.120 89 R CA 1.459 57.546 56.100 -0.021 0.000 0.967 89 R CB -0.169 30.124 30.300 -0.013 0.000 0.862 89 R HN 0.377 nan 8.270 nan 0.000 0.436 90 E N 0.449 120.631 120.200 -0.030 0.000 2.110 90 E HA -0.162 4.188 4.350 0.000 0.000 0.193 90 E C 1.810 178.380 176.600 -0.051 0.000 0.988 90 E CA 1.028 57.407 56.400 -0.036 0.000 0.804 90 E CB -0.080 29.595 29.700 -0.042 0.000 0.745 90 E HN 0.276 nan 8.360 nan 0.000 0.458 91 I N 0.825 121.356 120.570 -0.065 0.000 2.163 91 I HA -0.288 3.883 4.170 0.000 0.000 0.243 91 I C 2.473 178.552 176.117 -0.064 0.000 1.085 91 I CA 1.503 62.752 61.300 -0.084 0.000 1.347 91 I CB -1.185 36.757 38.000 -0.096 0.000 1.044 91 I HN 0.276 nan 8.210 nan 0.000 0.408 92 Q N 0.667 120.439 119.800 -0.046 0.000 2.020 92 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 92 Q C 2.158 178.142 176.000 -0.027 0.000 0.982 92 Q CA 2.655 58.438 55.803 -0.034 0.000 0.838 92 Q CB 0.007 28.730 28.738 -0.026 0.000 0.899 92 Q HN 0.437 nan 8.270 nan 0.000 0.423 93 T N 0.811 115.352 114.554 -0.021 0.000 2.746 93 T HA -0.146 4.204 4.350 0.000 0.000 0.267 93 T C 1.798 176.490 174.700 -0.013 0.000 1.039 93 T CA 1.230 63.324 62.100 -0.011 0.000 1.142 93 T CB -0.447 68.421 68.868 -0.001 0.000 0.866 93 T HN 0.489 nan 8.240 nan 0.000 0.444 94 A N 1.034 123.838 122.820 -0.026 0.000 1.883 94 A HA -0.085 4.235 4.320 0.000 0.000 0.217 94 A C 2.606 180.170 177.584 -0.034 0.000 1.186 94 A CA 1.536 53.553 52.037 -0.034 0.000 0.624 94 A CB -1.142 17.820 19.000 -0.063 0.000 0.822 94 A HN 0.349 nan 8.150 nan 0.000 0.444 95 V N -0.020 119.870 119.914 -0.040 0.000 2.332 95 V HA -0.297 3.823 4.120 0.000 0.000 0.248 95 V C 2.651 178.736 176.094 -0.015 0.000 1.055 95 V CA 2.353 64.634 62.300 -0.032 0.000 1.038 95 V CB -0.806 30.998 31.823 -0.033 0.000 0.651 95 V HN 0.544 nan 8.190 nan 0.000 0.450 96 R N -0.572 119.921 120.500 -0.012 0.000 2.127 96 R HA -0.123 4.217 4.340 0.000 0.000 0.238 96 R C 2.198 178.498 176.300 0.000 0.000 1.134 96 R CA 1.371 57.468 56.100 -0.005 0.000 0.975 96 R CB -0.341 29.956 30.300 -0.005 0.000 0.865 96 R HN 0.443 nan 8.270 nan 0.000 0.447 97 L N -0.060 121.164 121.223 0.000 0.000 2.131 97 L HA -0.086 4.254 4.340 0.000 0.000 0.206 97 L C 2.126 178.999 176.870 0.005 0.000 1.087 97 L CA 0.910 55.754 54.840 0.006 0.000 0.767 97 L CB -0.165 41.901 42.059 0.012 0.000 0.917 97 L HN 0.157 nan 8.230 nan 0.000 0.441 98 L N -0.723 120.499 121.223 -0.002 0.000 2.202 98 L HA 0.049 4.389 4.340 0.000 0.000 0.205 98 L C 0.727 177.601 176.870 0.007 0.000 1.083 98 L CA 0.229 55.068 54.840 -0.003 0.000 0.790 98 L CB -0.002 42.045 42.059 -0.020 0.000 0.942 98 L HN 0.102 nan 8.230 nan 0.000 0.452 99 L N 1.154 122.382 121.223 0.009 0.000 2.292 99 L HA 0.327 4.667 4.340 0.000 0.000 0.284 99 L C -2.249 174.637 176.870 0.026 0.000 1.065 99 L CA -1.985 52.868 54.840 0.023 0.000 0.806 99 L CB 0.592 42.667 42.059 0.026 0.000 1.175 99 L HN -0.201 nan 8.230 nan 0.000 0.431 100 P HA 0.169 nan 4.420 nan 0.000 0.276 100 P C 0.673 177.994 177.300 0.035 0.000 1.235 100 P CA 0.200 63.318 63.100 0.030 0.000 0.772 100 P CB 1.244 32.962 31.700 0.031 0.000 0.871 101 G N 3.901 112.719 108.800 0.029 0.000 2.698 101 G HA2 -0.378 3.582 3.960 0.000 0.000 0.346 101 G HA3 -0.378 3.582 3.960 0.000 0.000 0.346 101 G C 1.162 176.092 174.900 0.051 0.000 1.287 101 G CA 0.463 45.583 45.100 0.033 0.000 0.990 101 G HN 0.493 nan 8.290 nan 0.000 0.545 102 E N 0.378 120.623 120.200 0.076 0.000 2.209 102 E HA -0.030 4.320 4.350 0.000 0.000 0.196 102 E C 2.822 179.551 176.600 0.216 0.000 0.993 102 E CA 0.964 57.455 56.400 0.151 0.000 0.819 102 E CB -0.226 29.583 29.700 0.182 0.000 0.745 102 E HN 0.538 nan 8.360 nan 0.000 0.477 103 L N 0.333 121.631 121.223 0.125 0.000 2.042 103 L HA -0.215 4.125 4.340 0.000 0.000 0.210 103 L C 2.444 179.375 176.870 0.101 0.000 1.076 103 L CA 1.306 56.211 54.840 0.107 0.000 0.749 103 L CB -0.407 41.694 42.059 0.070 0.000 0.893 103 L HN 0.093 nan 8.230 nan 0.000 0.432 104 A N -0.153 122.707 122.820 0.067 0.000 1.898 104 A HA -0.194 4.126 4.320 0.000 0.000 0.216 104 A C 2.262 179.860 177.584 0.023 0.000 1.181 104 A CA 1.450 53.509 52.037 0.037 0.000 0.620 104 A CB -0.284 18.727 19.000 0.019 0.000 0.819 104 A HN 0.311 nan 8.150 nan 0.000 0.442 105 K N -0.863 119.542 120.400 0.008 0.000 2.063 105 K HA -0.164 4.156 4.320 0.000 0.000 0.208 105 K C 1.947 178.471 176.600 -0.126 0.000 1.048 105 K CA 1.592 57.831 56.287 -0.080 0.000 0.928 105 K CB -0.373 32.042 32.500 -0.142 0.000 0.713 105 K HN 0.628 nan 8.250 nan 0.000 0.442 106 H N -0.231 118.841 119.070 0.003 0.000 2.436 106 H HA 0.076 4.632 4.556 -0.000 0.000 0.294 106 H C 2.133 177.462 175.328 0.003 0.000 1.048 106 H CA 1.053 57.104 56.048 0.004 0.000 1.353 106 H CB 0.122 29.887 29.762 0.006 0.000 1.414 106 H HN 0.248 nan 8.280 nan 0.000 0.536 107 A N 0.878 123.766 122.820 0.112 0.000 1.877 107 A HA -0.103 4.218 4.320 0.000 0.000 0.216 107 A C 2.737 180.335 177.584 0.023 0.000 1.186 107 A CA 1.387 53.458 52.037 0.056 0.000 0.620 107 A CB -0.829 18.195 19.000 0.038 0.000 0.822 107 A HN 0.182 nan 8.150 nan 0.000 0.443 108 V N -0.211 119.707 119.914 0.007 0.000 2.407 108 V HA -0.212 3.908 4.120 0.000 0.000 0.248 108 V C 2.818 178.905 176.094 -0.011 0.000 1.055 108 V CA 2.240 64.534 62.300 -0.011 0.000 1.049 108 V CB -0.732 31.078 31.823 -0.021 0.000 0.662 108 V HN 0.690 nan 8.190 nan 0.000 0.455 109 S N -0.440 115.253 115.700 -0.013 0.000 2.359 109 S HA -0.229 4.241 4.470 0.000 0.000 0.224 109 S C 2.035 176.643 174.600 0.012 0.000 1.035 109 S CA 1.706 59.900 58.200 -0.010 0.000 1.018 109 S CB -0.240 62.947 63.200 -0.021 0.000 0.876 109 S HN 0.634 nan 8.310 nan 0.000 0.448 110 E N 0.566 120.783 120.200 0.028 0.000 2.077 110 E HA -0.047 4.303 4.350 0.000 0.000 0.193 110 E C 2.301 178.909 176.600 0.012 0.000 0.989 110 E CA 1.137 57.554 56.400 0.028 0.000 0.800 110 E CB -1.149 28.573 29.700 0.036 0.000 0.746 110 E HN 0.641 nan 8.360 nan 0.000 0.452 111 G N 0.674 109.475 108.800 0.002 0.000 2.442 111 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 111 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 111 G C 1.721 176.617 174.900 -0.006 0.000 1.141 111 G CA 1.480 46.573 45.100 -0.012 0.000 0.763 111 G HN 0.237 nan 8.290 nan 0.000 0.554 112 T N 0.703 115.256 114.554 -0.001 0.000 2.701 112 T HA -0.059 4.291 4.350 0.000 0.000 0.263 112 T C 2.347 177.056 174.700 0.015 0.000 1.040 112 T CA 1.467 63.569 62.100 0.004 0.000 1.147 112 T CB -0.172 68.696 68.868 -0.000 0.000 0.865 112 T HN 0.302 nan 8.240 nan 0.000 0.426 113 K N 1.155 121.565 120.400 0.017 0.000 2.001 113 K HA -0.126 4.194 4.320 0.000 0.000 0.214 113 K C 2.669 179.291 176.600 0.038 0.000 1.050 113 K CA 1.453 57.756 56.287 0.026 0.000 0.934 113 K CB -0.472 32.043 32.500 0.026 0.000 0.718 113 K HN 0.283 nan 8.250 nan 0.000 0.443 114 A N 1.049 123.889 122.820 0.032 0.000 1.873 114 A HA -0.197 4.123 4.320 0.000 0.000 0.218 114 A C 2.439 180.066 177.584 0.071 0.000 1.193 114 A CA 2.086 54.148 52.037 0.042 0.000 0.629 114 A CB -1.004 18.001 19.000 0.009 0.000 0.826 114 A HN 0.119 nan 8.150 nan 0.000 0.447 115 V N -0.392 119.548 119.914 0.043 0.000 2.332 115 V HA -0.254 3.866 4.120 0.000 0.000 0.248 115 V C 2.750 178.918 176.094 0.123 0.000 1.055 115 V CA 2.538 64.881 62.300 0.072 0.000 1.038 115 V CB -1.312 30.528 31.823 0.028 0.000 0.651 115 V HN 0.653 nan 8.190 nan 0.000 0.450 116 T N -0.348 114.252 114.554 0.076 0.000 2.595 116 T HA -0.282 4.068 4.350 0.000 0.000 0.264 116 T C 1.969 176.712 174.700 0.072 0.000 1.058 116 T CA 2.067 64.204 62.100 0.063 0.000 1.166 116 T CB -0.287 68.604 68.868 0.038 0.000 0.863 116 T HN 0.470 nan 8.240 nan 0.000 0.415 117 K N -0.254 120.190 120.400 0.074 0.000 2.113 117 K HA -0.208 4.112 4.320 0.000 0.000 0.208 117 K C 2.205 178.857 176.600 0.088 0.000 1.047 117 K CA 1.509 57.837 56.287 0.068 0.000 0.928 117 K CB -0.341 32.200 32.500 0.067 0.000 0.716 117 K HN 0.467 nan 8.250 nan 0.000 0.446 118 Y N 1.497 121.801 120.300 0.006 0.000 2.200 118 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 118 Y C 2.205 178.107 175.900 0.005 0.000 1.137 118 Y CA 2.234 60.337 58.100 0.006 0.000 1.163 118 Y CB -0.537 37.926 38.460 0.005 0.000 0.988 118 Y HN 0.238 nan 8.280 nan 0.000 0.518 119 T N -2.386 112.183 114.554 0.026 0.000 3.113 119 T HA -0.069 4.281 4.350 0.000 0.000 0.263 119 T C 1.552 176.195 174.700 -0.095 0.000 1.143 119 T CA 0.843 62.906 62.100 -0.062 0.000 1.090 119 T CB -0.676 68.224 68.868 0.054 0.000 0.922 119 T HN 0.430 nan 8.240 nan 0.000 0.521 120 S N -0.194 115.460 115.700 -0.077 0.000 2.540 120 S HA 0.690 5.160 4.470 0.000 0.000 0.218 120 S C 0.788 175.338 174.600 -0.083 0.000 0.977 120 S CA -0.313 57.851 58.200 -0.060 0.000 0.918 120 S CB 0.090 63.276 63.200 -0.024 0.000 0.806 120 S HN 0.742 nan 8.310 nan 0.000 0.496 121 A N 0.000 122.735 122.820 -0.142 0.000 2.254 121 A HA 0.000 4.320 4.320 0.000 0.000 0.244 121 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 121 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486