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 2wb1_1_F DATA FIRST_RESID 3 DATA SEQUENCE SVYIVEEHYI PYSVAKKLLS DVIKSGSSSN LLQRTYDYLN SVEKCDAESA DATA SEQUENCE QKVVEELSSI ISREDVRAVL ASICPITPDE VRSILIMDSN R 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.561 174.600 -0.066 0.000 1.055 3 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 3 S CB 0.000 63.238 63.200 0.064 0.000 0.593 4 V N 4.221 124.030 119.914 -0.176 0.000 2.554 4 V HA 0.409 4.529 4.120 -0.000 0.000 0.258 4 V C -1.702 174.319 176.094 -0.122 0.000 0.919 4 V CA -0.384 61.860 62.300 -0.092 0.000 0.910 4 V CB -0.135 31.644 31.823 -0.074 0.000 1.100 4 V HN 0.854 nan 8.190 nan 0.000 0.491 5 Y N 4.213 124.510 120.300 -0.006 0.000 2.496 5 Y HA 0.418 4.968 4.550 -0.000 0.000 0.334 5 Y C 0.585 176.482 175.900 -0.005 0.000 1.080 5 Y CA 0.100 58.197 58.100 -0.005 0.000 1.355 5 Y CB 0.666 39.124 38.460 -0.003 0.000 1.193 5 Y HN 0.424 nan 8.280 nan 0.000 0.523 6 I N 4.021 124.660 120.570 0.115 0.000 2.395 6 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 6 I C 0.573 176.736 176.117 0.077 0.000 1.023 6 I CA 0.206 61.545 61.300 0.065 0.000 1.350 6 I CB 1.178 39.192 38.000 0.022 0.000 1.409 6 I HN 0.546 nan 8.210 nan 0.000 0.507 7 V N 3.937 123.886 119.914 0.057 0.000 3.473 7 V HA 0.303 4.423 4.120 -0.000 0.000 0.253 7 V C -0.097 176.024 176.094 0.044 0.000 1.340 7 V CA 0.678 63.008 62.300 0.050 0.000 1.103 7 V CB 0.293 32.142 31.823 0.045 0.000 0.881 7 V HN 0.695 nan 8.190 nan 0.000 0.451 8 E N 1.474 121.703 120.200 0.047 0.000 2.283 8 E HA 0.419 4.769 4.350 -0.000 0.000 0.258 8 E C -1.052 175.583 176.600 0.057 0.000 0.893 8 E CA -0.117 56.328 56.400 0.075 0.000 0.798 8 E CB 1.760 31.530 29.700 0.116 0.000 1.242 8 E HN 0.435 nan 8.360 nan 0.000 0.414 9 E N 2.446 122.645 120.200 -0.003 0.000 2.133 9 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 9 E C -0.542 175.960 176.600 -0.164 0.000 0.930 9 E CA -0.390 55.969 56.400 -0.068 0.000 0.770 9 E CB 1.301 30.954 29.700 -0.079 0.000 1.104 9 E HN 0.363 nan 8.360 nan 0.000 0.403 10 H N 1.579 120.598 119.070 -0.086 0.000 2.949 10 H HA 0.341 4.897 4.556 -0.000 0.000 0.356 10 H C -1.200 174.035 175.328 -0.156 0.000 1.212 10 H CA -0.571 55.471 56.048 -0.011 0.000 1.136 10 H CB 1.539 31.310 29.762 0.015 0.000 1.869 10 H HN 0.476 nan 8.280 nan 0.000 0.556 11 Y N 0.388 120.772 120.300 0.140 0.000 2.429 11 Y HA 0.397 4.947 4.550 -0.000 0.000 0.342 11 Y C 0.186 176.118 175.900 0.053 0.000 1.004 11 Y CA -0.617 57.519 58.100 0.061 0.000 1.075 11 Y CB 1.687 40.164 38.460 0.029 0.000 1.214 11 Y HN 0.238 nan 8.280 nan 0.000 0.455 12 I N 5.521 126.166 120.570 0.125 0.000 2.404 12 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 12 I C -2.273 173.864 176.117 0.033 0.000 0.992 12 I CA -2.174 59.161 61.300 0.059 0.000 1.149 12 I CB 1.685 39.688 38.000 0.005 0.000 1.315 12 I HN 0.368 nan 8.210 nan 0.000 0.446 13 P HA 0.170 nan 4.420 nan 0.000 0.278 13 P C 0.135 177.478 177.300 0.072 0.000 1.238 13 P CA -0.221 62.923 63.100 0.075 0.000 0.794 13 P CB 0.722 32.486 31.700 0.107 0.000 0.955 14 Y N 0.796 121.123 120.300 0.046 0.000 2.139 14 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 14 Y C 2.793 178.696 175.900 0.005 0.000 1.179 14 Y CA 2.528 60.645 58.100 0.029 0.000 1.161 14 Y CB -0.973 37.483 38.460 -0.007 0.000 0.970 14 Y HN 0.399 nan 8.280 nan 0.000 0.511 15 S N -1.430 114.366 115.700 0.159 0.000 2.406 15 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 15 S C 1.973 176.606 174.600 0.056 0.000 1.020 15 S CA 0.888 59.134 58.200 0.077 0.000 0.965 15 S CB -0.727 62.503 63.200 0.050 0.000 0.798 15 S HN 0.278 nan 8.310 nan 0.000 0.488 16 V N 1.779 121.727 119.914 0.057 0.000 2.649 16 V HA 0.205 4.325 4.120 -0.000 0.000 0.248 16 V C 2.679 178.800 176.094 0.045 0.000 1.054 16 V CA 1.137 63.463 62.300 0.043 0.000 1.073 16 V CB -0.711 31.133 31.823 0.035 0.000 0.699 16 V HN 0.570 nan 8.190 nan 0.000 0.463 17 A N -0.345 122.503 122.820 0.047 0.000 2.076 17 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 17 A C 2.158 179.791 177.584 0.082 0.000 1.160 17 A CA 1.971 54.039 52.037 0.050 0.000 0.653 17 A CB -0.470 18.553 19.000 0.039 0.000 0.801 17 A HN 0.596 nan 8.150 nan 0.000 0.455 18 K N -0.019 120.432 120.400 0.085 0.000 2.001 18 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 18 K C 1.377 178.055 176.600 0.131 0.000 1.050 18 K CA 1.784 58.137 56.287 0.110 0.000 0.934 18 K CB -0.216 32.314 32.500 0.051 0.000 0.718 18 K HN 0.402 nan 8.250 nan 0.000 0.443 19 K N 0.675 121.124 120.400 0.083 0.000 2.611 19 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 19 K C 1.095 177.728 176.600 0.054 0.000 1.026 19 K CA 0.254 56.582 56.287 0.068 0.000 1.063 19 K CB 0.167 32.694 32.500 0.044 0.000 0.839 19 K HN 0.017 nan 8.250 nan 0.000 0.505 20 L N -1.044 120.215 121.223 0.060 0.000 2.526 20 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 20 L C 1.438 178.332 176.870 0.040 0.000 1.048 20 L CA 0.804 55.668 54.840 0.039 0.000 0.852 20 L CB 0.076 42.152 42.059 0.029 0.000 1.128 20 L HN 0.016 nan 8.230 nan 0.000 0.482 21 L N -0.744 120.526 121.223 0.077 0.000 2.509 21 L HA 0.059 4.399 4.340 -0.000 0.000 0.222 21 L C 2.319 179.179 176.870 -0.017 0.000 1.123 21 L CA 0.859 55.734 54.840 0.058 0.000 0.856 21 L CB -0.352 41.787 42.059 0.134 0.000 0.985 21 L HN 0.290 nan 8.230 nan 0.000 0.456 22 S N -2.165 113.588 115.700 0.087 0.000 2.470 22 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 22 S C 1.480 176.057 174.600 -0.037 0.000 1.006 22 S CA 0.617 58.838 58.200 0.036 0.000 0.934 22 S CB -0.201 63.142 63.200 0.239 0.000 0.778 22 S HN 0.299 nan 8.310 nan 0.000 0.517 23 D N 1.461 121.853 120.400 -0.013 0.000 2.224 23 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 23 D C 1.820 178.093 176.300 -0.045 0.000 0.965 23 D CA 0.450 54.438 54.000 -0.020 0.000 0.852 23 D CB -0.419 40.378 40.800 -0.005 0.000 0.947 23 D HN 0.301 nan 8.370 nan 0.000 0.494 24 V N 1.016 120.890 119.914 -0.068 0.000 3.078 24 V HA -0.094 4.026 4.120 -0.000 0.000 0.265 24 V C 0.818 176.850 176.094 -0.103 0.000 1.122 24 V CA 0.782 63.035 62.300 -0.078 0.000 1.141 24 V CB -0.259 31.517 31.823 -0.079 0.000 0.735 24 V HN 0.161 nan 8.190 nan 0.000 0.498 25 I N 0.246 120.732 120.570 -0.139 0.000 3.585 25 I HA 0.227 4.397 4.170 -0.000 0.000 0.325 25 I C 1.010 177.083 176.117 -0.073 0.000 1.370 25 I CA 0.552 61.770 61.300 -0.136 0.000 1.298 25 I CB -0.796 37.072 38.000 -0.220 0.000 1.387 25 I HN 0.300 nan 8.210 nan 0.000 0.466 26 K N 0.346 120.714 120.400 -0.053 0.000 2.529 26 K HA 0.119 4.439 4.320 -0.000 0.000 0.215 26 K C 1.308 177.893 176.600 -0.025 0.000 1.286 26 K CA 0.547 56.815 56.287 -0.032 0.000 0.997 26 K CB 0.959 33.445 32.500 -0.023 0.000 1.063 26 K HN 0.429 nan 8.250 nan 0.000 0.590 27 S N -1.287 114.396 115.700 -0.029 0.000 4.074 27 S HA 0.111 4.581 4.470 -0.000 0.000 0.220 27 S C 0.748 175.333 174.600 -0.025 0.000 1.164 27 S CA -0.022 58.164 58.200 -0.023 0.000 1.020 27 S CB 0.388 63.577 63.200 -0.018 0.000 1.299 27 S HN 0.057 nan 8.310 nan 0.000 0.509 28 G N 3.244 112.026 108.800 -0.029 0.000 2.468 28 G HA2 0.516 4.476 3.960 -0.000 0.000 0.320 28 G HA3 0.516 4.476 3.960 -0.000 0.000 0.320 28 G C -0.122 174.755 174.900 -0.039 0.000 1.137 28 G CA 0.036 45.119 45.100 -0.029 0.000 0.984 28 G HN 0.837 nan 8.290 nan 0.000 0.462 29 S N 2.034 117.712 115.700 -0.038 0.000 2.549 29 S HA 0.404 4.874 4.470 -0.000 0.000 0.286 29 S C 0.918 175.492 174.600 -0.044 0.000 1.314 29 S CA -0.045 58.126 58.200 -0.047 0.000 1.062 29 S CB 1.026 64.203 63.200 -0.037 0.000 0.865 29 S HN 1.089 nan 8.310 nan 0.000 0.498 30 S N 2.560 118.226 115.700 -0.056 0.000 2.681 30 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 30 S C 0.420 175.003 174.600 -0.028 0.000 1.209 30 S CA -0.275 57.899 58.200 -0.044 0.000 0.988 30 S CB 0.767 63.933 63.200 -0.056 0.000 1.006 30 S HN 1.302 nan 8.310 nan 0.000 0.558 31 S N 0.377 116.067 115.700 -0.017 0.000 2.694 31 S HA 0.331 4.801 4.470 -0.000 0.000 0.278 31 S C 0.555 175.157 174.600 0.003 0.000 1.152 31 S CA -0.575 57.621 58.200 -0.007 0.000 1.010 31 S CB -0.273 62.924 63.200 -0.005 0.000 1.104 31 S HN 0.696 nan 8.310 nan 0.000 0.547 32 N N -0.189 118.516 118.700 0.009 0.000 2.520 32 N HA 0.081 4.821 4.740 -0.000 0.000 0.185 32 N C 0.935 176.458 175.510 0.021 0.000 1.068 32 N CA 0.484 53.545 53.050 0.019 0.000 0.911 32 N CB -0.632 37.865 38.487 0.017 0.000 0.961 32 N HN 0.449 nan 8.380 nan 0.000 0.446 33 L N -0.797 120.433 121.223 0.012 0.000 2.554 33 L HA 0.106 4.446 4.340 -0.000 0.000 0.226 33 L C 1.094 177.976 176.870 0.019 0.000 1.137 33 L CA 0.683 55.528 54.840 0.009 0.000 0.863 33 L CB 0.132 42.190 42.059 -0.001 0.000 0.985 33 L HN 0.138 nan 8.230 nan 0.000 0.451 34 L N -2.435 118.805 121.223 0.027 0.000 2.547 34 L HA 0.114 4.454 4.340 -0.000 0.000 0.218 34 L C 2.165 179.091 176.870 0.094 0.000 1.048 34 L CA 0.594 55.461 54.840 0.045 0.000 0.859 34 L CB -0.255 41.810 42.059 0.009 0.000 1.128 34 L HN 0.063 nan 8.230 nan 0.000 0.483 35 Q N -0.184 119.662 119.800 0.076 0.000 2.364 35 Q HA -0.145 4.194 4.340 -0.000 0.000 0.209 35 Q C 2.070 178.165 176.000 0.158 0.000 0.977 35 Q CA 1.012 56.894 55.803 0.132 0.000 0.885 35 Q CB 0.025 28.812 28.738 0.082 0.000 0.941 35 Q HN 0.382 nan 8.270 nan 0.000 0.464 36 R N -0.373 120.195 120.500 0.113 0.000 2.057 36 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 36 R C 2.256 178.653 176.300 0.163 0.000 1.136 36 R CA 1.713 57.878 56.100 0.108 0.000 0.952 36 R CB -0.232 30.100 30.300 0.052 0.000 0.848 36 R HN 0.231 nan 8.270 nan 0.000 0.430 37 T N 0.280 114.928 114.554 0.156 0.000 2.867 37 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 37 T C 1.490 176.361 174.700 0.286 0.000 1.057 37 T CA 1.064 63.294 62.100 0.216 0.000 1.136 37 T CB -0.402 68.552 68.868 0.144 0.000 0.874 37 T HN 0.262 nan 8.240 nan 0.000 0.466 38 Y N 2.425 122.789 120.300 0.106 0.000 2.200 38 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 38 Y C 1.625 177.574 175.900 0.082 0.000 1.137 38 Y CA 1.243 59.392 58.100 0.080 0.000 1.163 38 Y CB -0.426 38.065 38.460 0.051 0.000 0.988 38 Y HN 0.146 nan 8.280 nan 0.000 0.518 39 D N -1.745 118.704 120.400 0.082 0.000 2.289 39 D HA -0.131 4.509 4.640 -0.000 0.000 0.207 39 D C 1.688 178.008 176.300 0.034 0.000 0.966 39 D CA 0.924 54.916 54.000 -0.012 0.000 0.868 39 D CB -0.512 40.323 40.800 0.059 0.000 0.943 39 D HN 0.488 nan 8.370 nan 0.000 0.514 40 Y N 0.815 121.119 120.300 0.007 0.000 2.242 40 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 40 Y C 1.554 177.471 175.900 0.028 0.000 1.137 40 Y CA 0.962 59.078 58.100 0.026 0.000 1.181 40 Y CB -0.125 38.370 38.460 0.058 0.000 0.989 40 Y HN -0.129 nan 8.280 nan 0.000 0.527 41 L N 0.994 122.148 121.223 -0.113 0.000 2.201 41 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 41 L C 1.959 178.712 176.870 -0.195 0.000 1.105 41 L CA 1.212 55.950 54.840 -0.171 0.000 0.775 41 L CB -1.168 40.888 42.059 -0.005 0.000 0.913 41 L HN 0.291 nan 8.230 nan 0.000 0.440 42 N N -0.653 117.935 118.700 -0.188 0.000 2.084 42 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 42 N C 1.949 177.367 175.510 -0.153 0.000 1.030 42 N CA 1.693 54.641 53.050 -0.170 0.000 0.849 42 N CB -0.382 38.003 38.487 -0.171 0.000 1.012 42 N HN 0.446 nan 8.380 nan 0.000 0.423 43 S N -0.537 115.064 115.700 -0.165 0.000 2.527 43 S HA 0.086 4.556 4.470 -0.000 0.000 0.222 43 S C 1.791 176.270 174.600 -0.202 0.000 0.985 43 S CA 0.051 58.164 58.200 -0.145 0.000 0.921 43 S CB -0.042 63.104 63.200 -0.090 0.000 0.772 43 S HN 0.075 nan 8.310 nan 0.000 0.529 44 V N 1.271 120.991 119.914 -0.323 0.000 3.354 44 V HA 0.199 4.319 4.120 -0.000 0.000 0.258 44 V C 0.619 176.542 176.094 -0.284 0.000 1.159 44 V CA 0.114 62.184 62.300 -0.384 0.000 1.125 44 V CB -0.288 31.123 31.823 -0.687 0.000 0.774 44 V HN 0.462 nan 8.190 nan 0.000 0.464 45 E N 0.778 120.858 120.200 -0.199 0.000 2.498 45 E HA -0.036 4.314 4.350 -0.000 0.000 0.252 45 E C 0.118 176.651 176.600 -0.112 0.000 1.025 45 E CA 0.151 56.473 56.400 -0.129 0.000 0.938 45 E CB 0.600 30.245 29.700 -0.091 0.000 0.947 45 E HN 0.182 nan 8.360 nan 0.000 0.478 46 K N 1.725 122.064 120.400 -0.102 0.000 2.506 46 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 46 K C -0.630 175.941 176.600 -0.047 0.000 1.045 46 K CA -0.052 56.188 56.287 -0.078 0.000 1.074 46 K CB 0.189 32.634 32.500 -0.092 0.000 0.842 46 K HN 0.583 nan 8.250 nan 0.000 0.514 47 C N -3.196 116.083 119.300 -0.034 0.000 3.251 47 C HA 0.590 5.050 4.460 -0.000 0.000 0.376 47 C C -0.972 174.012 174.990 -0.010 0.000 1.791 47 C CA -1.368 57.640 59.018 -0.016 0.000 1.163 47 C CB 0.806 28.544 27.740 -0.003 0.000 2.128 47 C HN 0.258 nan 8.230 nan 0.000 0.429 48 D N -0.112 120.287 120.400 -0.002 0.000 2.253 48 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 48 D C 0.935 177.241 176.300 0.009 0.000 1.049 48 D CA 0.304 54.304 54.000 0.000 0.000 0.929 48 D CB 1.965 42.765 40.800 0.001 0.000 1.176 48 D HN 0.871 nan 8.370 nan 0.000 0.437 49 A N 2.911 125.736 122.820 0.008 0.000 1.855 49 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 49 A C 1.798 179.392 177.584 0.017 0.000 1.191 49 A CA 1.385 53.431 52.037 0.015 0.000 0.613 49 A CB -0.582 18.425 19.000 0.012 0.000 0.829 49 A HN 0.755 nan 8.150 nan 0.000 0.442 50 E N -0.094 120.113 120.200 0.013 0.000 2.216 50 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 50 E C 1.772 178.379 176.600 0.012 0.000 0.988 50 E CA 0.834 57.241 56.400 0.012 0.000 0.834 50 E CB 0.035 29.741 29.700 0.009 0.000 0.772 50 E HN 0.494 nan 8.360 nan 0.000 0.479 51 S N 0.513 116.220 115.700 0.012 0.000 2.607 51 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 51 S C 1.742 176.353 174.600 0.018 0.000 0.969 51 S CA 0.424 58.631 58.200 0.012 0.000 0.927 51 S CB 0.221 63.426 63.200 0.009 0.000 0.772 51 S HN 0.320 nan 8.310 nan 0.000 0.533 52 A N 1.456 124.290 122.820 0.023 0.000 1.968 52 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 52 A C 2.048 179.650 177.584 0.031 0.000 1.169 52 A CA 0.827 52.884 52.037 0.033 0.000 0.638 52 A CB -0.296 18.729 19.000 0.041 0.000 0.812 52 A HN 0.486 nan 8.150 nan 0.000 0.446 53 Q N -0.352 119.461 119.800 0.022 0.000 2.187 53 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 53 Q C 1.748 177.758 176.000 0.017 0.000 0.957 53 Q CA 1.241 57.054 55.803 0.017 0.000 0.857 53 Q CB -0.059 28.683 28.738 0.007 0.000 0.929 53 Q HN 0.603 nan 8.270 nan 0.000 0.453 54 K N -0.059 120.351 120.400 0.015 0.000 2.296 54 K HA -0.029 4.291 4.320 -0.000 0.000 0.200 54 K C 1.963 178.573 176.600 0.017 0.000 1.048 54 K CA 0.584 56.880 56.287 0.014 0.000 0.966 54 K CB 0.133 32.639 32.500 0.011 0.000 0.754 54 K HN 0.027 nan 8.250 nan 0.000 0.466 55 V N 0.495 120.422 119.914 0.021 0.000 2.407 55 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 55 V C 1.873 177.983 176.094 0.026 0.000 1.041 55 V CA 1.203 63.517 62.300 0.022 0.000 1.040 55 V CB 0.321 32.159 31.823 0.025 0.000 0.671 55 V HN 0.131 nan 8.190 nan 0.000 0.455 56 V N 0.149 120.083 119.914 0.033 0.000 2.626 56 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 56 V C 2.406 178.521 176.094 0.035 0.000 1.067 56 V CA 2.461 64.785 62.300 0.039 0.000 1.081 56 V CB -0.365 31.491 31.823 0.055 0.000 0.686 56 V HN 0.709 nan 8.190 nan 0.000 0.468 57 E N -0.305 119.913 120.200 0.030 0.000 2.072 57 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 57 E C 2.045 178.658 176.600 0.021 0.000 0.985 57 E CA 1.598 58.014 56.400 0.027 0.000 0.801 57 E CB -0.058 29.654 29.700 0.021 0.000 0.750 57 E HN 0.705 nan 8.360 nan 0.000 0.452 58 E N 0.300 120.511 120.200 0.018 0.000 2.358 58 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 58 E C 1.905 178.513 176.600 0.014 0.000 1.010 58 E CA 0.144 56.553 56.400 0.014 0.000 0.856 58 E CB 0.195 29.902 29.700 0.012 0.000 0.795 58 E HN 0.165 nan 8.360 nan 0.000 0.504 59 L N 0.799 122.032 121.223 0.017 0.000 2.095 59 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 59 L C 1.194 178.072 176.870 0.013 0.000 1.080 59 L CA 0.513 55.361 54.840 0.014 0.000 0.759 59 L CB -0.041 42.029 42.059 0.017 0.000 0.914 59 L HN 0.016 nan 8.230 nan 0.000 0.439 60 S N -0.877 114.834 115.700 0.018 0.000 3.024 60 S HA 0.140 4.610 4.470 -0.000 0.000 0.316 60 S C 0.704 175.312 174.600 0.014 0.000 1.197 60 S CA 0.068 58.278 58.200 0.017 0.000 1.097 60 S CB 0.276 63.492 63.200 0.027 0.000 1.471 60 S HN 0.401 nan 8.310 nan 0.000 0.543 61 S N 2.633 118.338 115.700 0.009 0.000 3.113 61 S HA 0.311 4.781 4.470 -0.000 0.000 0.265 61 S C 0.215 174.818 174.600 0.005 0.000 1.079 61 S CA -0.394 57.810 58.200 0.008 0.000 0.892 61 S CB -0.644 62.560 63.200 0.007 0.000 0.880 61 S HN 0.602 nan 8.310 nan 0.000 0.444 62 I N 1.924 122.496 120.570 0.003 0.000 3.062 62 I HA 0.465 4.635 4.170 -0.000 0.000 0.316 62 I C 0.472 176.588 176.117 -0.002 0.000 1.041 62 I CA -1.249 60.051 61.300 0.001 0.000 1.069 62 I CB 0.670 38.669 38.000 -0.001 0.000 1.300 62 I HN 0.113 nan 8.210 nan 0.000 0.518 63 I N 3.170 123.738 120.570 -0.003 0.000 2.992 63 I HA -0.003 4.167 4.170 -0.000 0.000 0.309 63 I C -0.559 175.553 176.117 -0.009 0.000 1.170 63 I CA 1.347 62.644 61.300 -0.005 0.000 1.862 63 I CB -1.531 36.467 38.000 -0.004 0.000 1.579 63 I HN 0.637 nan 8.210 nan 0.000 0.885 64 S N 7.037 122.731 115.700 -0.011 0.000 2.732 64 S HA 0.658 5.128 4.470 -0.000 0.000 0.293 64 S C -0.281 174.304 174.600 -0.025 0.000 1.159 64 S CA -0.853 57.337 58.200 -0.018 0.000 0.847 64 S CB 2.447 65.637 63.200 -0.016 0.000 1.169 64 S HN 0.527 nan 8.310 nan 0.000 0.501 65 R N 0.541 121.016 120.500 -0.041 0.000 2.856 65 R HA 0.413 4.753 4.340 -0.000 0.000 0.258 65 R C 0.396 176.650 176.300 -0.077 0.000 1.066 65 R CA -0.576 55.489 56.100 -0.059 0.000 1.045 65 R CB 0.709 30.963 30.300 -0.077 0.000 1.178 65 R HN 0.722 nan 8.270 nan 0.000 0.499 66 E N 0.605 120.750 120.200 -0.092 0.000 2.371 66 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 66 E C 0.856 177.309 176.600 -0.245 0.000 1.012 66 E CA 0.860 57.208 56.400 -0.086 0.000 0.860 66 E CB 0.211 29.895 29.700 -0.027 0.000 0.811 66 E HN 0.530 nan 8.360 nan 0.000 0.502 67 D N 0.724 120.853 120.400 -0.452 0.000 2.162 67 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 67 D C 2.037 178.087 176.300 -0.417 0.000 0.967 67 D CA 0.559 54.042 54.000 -0.861 0.000 0.840 67 D CB -0.462 39.855 40.800 -0.804 0.000 0.972 67 D HN 0.125 nan 8.370 nan 0.000 0.482 68 V N 0.704 120.485 119.914 -0.222 0.000 2.446 68 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 68 V C 2.363 178.422 176.094 -0.059 0.000 1.039 68 V CA 1.043 63.276 62.300 -0.111 0.000 1.045 68 V CB -0.379 31.399 31.823 -0.075 0.000 0.681 68 V HN -0.001 nan 8.190 nan 0.000 0.459 69 R N 0.096 120.564 120.500 -0.052 0.000 2.285 69 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 69 R C 2.096 178.404 176.300 0.014 0.000 1.068 69 R CA 1.151 57.244 56.100 -0.011 0.000 1.004 69 R CB -0.339 29.959 30.300 -0.004 0.000 0.873 69 R HN 0.629 nan 8.270 nan 0.000 0.467 70 A N -0.012 122.813 122.820 0.008 0.000 1.997 70 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 70 A C 2.014 179.646 177.584 0.080 0.000 1.178 70 A CA 0.261 52.333 52.037 0.059 0.000 0.698 70 A CB -0.021 19.041 19.000 0.104 0.000 0.842 70 A HN 0.166 nan 8.150 nan 0.000 0.458 71 V N -0.506 119.444 119.914 0.061 0.000 2.719 71 V HA -0.035 4.085 4.120 -0.000 0.000 0.252 71 V C 1.874 178.050 176.094 0.137 0.000 1.065 71 V CA 1.395 63.770 62.300 0.124 0.000 1.086 71 V CB -0.239 31.642 31.823 0.096 0.000 0.700 71 V HN 0.435 nan 8.190 nan 0.000 0.467 72 L N 0.208 121.476 121.223 0.075 0.000 2.558 72 L HA 0.296 4.636 4.340 -0.000 0.000 0.225 72 L C 2.369 179.274 176.870 0.057 0.000 1.128 72 L CA 1.329 56.203 54.840 0.056 0.000 0.868 72 L CB -0.649 41.427 42.059 0.028 0.000 1.006 72 L HN 0.306 nan 8.230 nan 0.000 0.454 73 A N -0.971 121.894 122.820 0.076 0.000 2.066 73 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 73 A C 2.252 179.881 177.584 0.075 0.000 1.157 73 A CA 1.673 53.751 52.037 0.068 0.000 0.670 73 A CB -0.258 18.786 19.000 0.073 0.000 0.804 73 A HN 0.462 nan 8.150 nan 0.000 0.453 74 S N -1.860 113.908 115.700 0.113 0.000 2.589 74 S HA 0.263 4.733 4.470 -0.000 0.000 0.235 74 S C 1.518 176.112 174.600 -0.010 0.000 1.051 74 S CA 0.265 58.523 58.200 0.097 0.000 0.978 74 S CB -0.423 62.925 63.200 0.247 0.000 0.929 74 S HN 0.341 nan 8.310 nan 0.000 0.523 75 I N 1.586 122.153 120.570 -0.006 0.000 2.235 75 I HA -0.013 4.157 4.170 -0.000 0.000 0.241 75 I C 0.273 176.362 176.117 -0.047 0.000 1.085 75 I CA 0.388 61.644 61.300 -0.072 0.000 1.378 75 I CB -0.261 37.719 38.000 -0.032 0.000 1.076 75 I HN 0.348 nan 8.210 nan 0.000 0.415 76 C N 1.717 121.009 119.300 -0.014 0.000 3.756 76 C HA -0.049 4.411 4.460 -0.000 0.000 0.306 76 C C -1.870 173.111 174.990 -0.016 0.000 1.131 76 C CA -1.687 57.324 59.018 -0.012 0.000 2.333 76 C CB -2.900 24.830 27.740 -0.016 0.000 1.414 76 C HN 0.321 nan 8.230 nan 0.000 0.576 77 P HA 0.519 nan 4.420 nan 0.000 0.280 77 P C 0.694 177.989 177.300 -0.008 0.000 1.244 77 P CA -0.072 63.022 63.100 -0.010 0.000 0.784 77 P CB 0.875 32.572 31.700 -0.006 0.000 0.913 78 I N 0.276 120.841 120.570 -0.009 0.000 2.512 78 I HA 0.006 4.176 4.170 -0.000 0.000 0.247 78 I C 0.861 176.975 176.117 -0.006 0.000 1.094 78 I CA 0.766 62.061 61.300 -0.008 0.000 1.427 78 I CB -0.534 37.461 38.000 -0.010 0.000 1.149 78 I HN 0.263 nan 8.210 nan 0.000 0.438 79 T N 3.000 117.550 114.554 -0.006 0.000 2.910 79 T HA 0.120 4.470 4.350 -0.000 0.000 0.293 79 T C -1.578 173.120 174.700 -0.004 0.000 1.015 79 T CA -1.146 60.951 62.100 -0.005 0.000 1.094 79 T CB 0.920 69.785 68.868 -0.005 0.000 0.968 79 T HN 0.052 nan 8.240 nan 0.000 0.521 80 P HA -0.141 nan 4.420 nan 0.000 0.218 80 P C 0.826 178.124 177.300 -0.002 0.000 1.146 80 P CA 1.133 64.231 63.100 -0.002 0.000 0.813 80 P CB 0.255 31.954 31.700 -0.002 0.000 0.778 81 D N -0.047 120.351 120.400 -0.003 0.000 2.123 81 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 81 D C 1.926 178.224 176.300 -0.003 0.000 0.976 81 D CA 0.992 54.990 54.000 -0.003 0.000 0.831 81 D CB -0.200 40.599 40.800 -0.003 0.000 0.974 81 D HN 0.195 nan 8.370 nan 0.000 0.469 82 E N 0.584 120.781 120.200 -0.004 0.000 2.268 82 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 82 E C 1.777 178.375 176.600 -0.003 0.000 0.995 82 E CA 0.165 56.562 56.400 -0.004 0.000 0.836 82 E CB 0.083 29.779 29.700 -0.007 0.000 0.763 82 E HN -0.035 nan 8.360 nan 0.000 0.491 83 V N -0.085 119.827 119.914 -0.002 0.000 3.235 83 V HA 0.033 4.153 4.120 -0.000 0.000 0.259 83 V C 1.746 177.839 176.094 -0.000 0.000 1.133 83 V CA 0.772 63.072 62.300 -0.001 0.000 1.128 83 V CB -0.245 31.577 31.823 -0.001 0.000 0.757 83 V HN 0.163 nan 8.190 nan 0.000 0.469 84 R N 0.437 120.936 120.500 -0.001 0.000 2.357 84 R HA -0.044 4.296 4.340 -0.000 0.000 0.202 84 R C 2.044 178.345 176.300 0.000 0.000 1.047 84 R CA 1.056 57.156 56.100 -0.001 0.000 1.034 84 R CB -0.190 30.110 30.300 -0.001 0.000 0.875 84 R HN 0.712 nan 8.270 nan 0.000 0.473 85 S N -0.137 115.563 115.700 0.001 0.000 2.660 85 S HA 0.009 4.479 4.470 -0.000 0.000 0.223 85 S C 0.645 175.248 174.600 0.005 0.000 0.963 85 S CA 0.300 58.502 58.200 0.003 0.000 0.932 85 S CB -0.054 63.148 63.200 0.003 0.000 0.775 85 S HN 0.089 nan 8.310 nan 0.000 0.531 86 I N 1.315 121.886 120.570 0.003 0.000 2.905 86 I HA 0.393 4.563 4.170 -0.000 0.000 0.297 86 I C 0.018 176.134 176.117 -0.002 0.000 1.358 86 I CA -0.014 61.287 61.300 0.002 0.000 0.975 86 I CB 1.314 39.315 38.000 0.002 0.000 1.857 86 I HN 0.098 nan 8.210 nan 0.000 0.612 87 L N 3.389 124.611 121.223 -0.001 0.000 2.640 87 L HA 0.260 4.600 4.340 -0.000 0.000 0.230 87 L C 2.008 178.877 176.870 -0.003 0.000 1.123 87 L CA 0.505 55.344 54.840 -0.002 0.000 0.900 87 L CB 0.035 42.094 42.059 -0.001 0.000 1.146 87 L HN 0.483 nan 8.230 nan 0.000 0.484 88 I N -3.367 117.202 120.570 -0.002 0.000 2.585 88 I HA -0.067 4.103 4.170 -0.000 0.000 0.254 88 I C 1.742 177.856 176.117 -0.006 0.000 1.129 88 I CA 1.343 62.643 61.300 -0.001 0.000 1.455 88 I CB -0.727 37.275 38.000 0.003 0.000 1.111 88 I HN 0.189 nan 8.210 nan 0.000 0.433 89 M N 1.189 120.783 119.600 -0.011 0.000 2.618 89 M HA -0.003 4.477 4.480 -0.000 0.000 0.240 89 M C 0.385 176.673 176.300 -0.020 0.000 1.123 89 M CA 0.843 56.130 55.300 -0.021 0.000 1.060 89 M CB -0.305 32.276 32.600 -0.031 0.000 1.535 89 M HN 0.172 nan 8.290 nan 0.000 0.507 90 D N -1.523 118.869 120.400 -0.013 0.000 2.423 90 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 90 D C 1.827 178.122 176.300 -0.009 0.000 1.068 90 D CA 0.352 54.345 54.000 -0.011 0.000 0.860 90 D CB 0.080 40.875 40.800 -0.009 0.000 0.992 90 D HN 0.044 nan 8.370 nan 0.000 0.504 91 S N 0.183 115.879 115.700 -0.007 0.000 2.469 91 S HA -0.062 4.408 4.470 -0.000 0.000 0.238 91 S C 0.825 175.422 174.600 -0.006 0.000 0.998 91 S CA 0.381 58.578 58.200 -0.005 0.000 0.957 91 S CB -0.294 62.905 63.200 -0.003 0.000 0.764 91 S HN 0.150 nan 8.310 nan 0.000 0.514 92 N N 1.167 119.862 118.700 -0.008 0.000 2.424 92 N HA 0.619 5.359 4.740 -0.000 0.000 0.257 92 N C 0.335 175.840 175.510 -0.008 0.000 1.250 92 N CA 0.451 53.496 53.050 -0.009 0.000 0.946 92 N CB 1.012 39.491 38.487 -0.012 0.000 1.175 92 N HN 0.517 nan 8.380 nan 0.000 0.477 93 R N 0.000 120.496 120.500 -0.007 0.000 2.786 93 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 93 R CA 0.000 nan 56.100 nan 0.000 0.921 93 R CB 0.000 nan 30.300 nan 0.000 0.687 93 R HN 0.000 nan 8.270 nan 0.000 0.535