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 3oi1_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N 3.816 123.955 120.200 -0.102 0.000 2.235 2 E HA 0.939 5.289 4.350 0.000 0.000 0.265 2 E C -1.298 175.165 176.600 -0.228 0.000 0.940 2 E CA -1.258 55.065 56.400 -0.127 0.000 0.819 2 E CB 2.333 31.972 29.700 -0.103 0.000 1.206 2 E HN 0.785 nan 8.360 nan 0.000 0.409 3 A N 1.682 124.387 122.820 -0.191 0.000 2.414 3 A HA 0.553 4.873 4.320 0.000 0.000 0.306 3 A C -0.838 176.674 177.584 -0.121 0.000 1.054 3 A CA -0.905 51.006 52.037 -0.209 0.000 0.724 3 A CB 1.413 20.344 19.000 -0.115 0.000 1.267 3 A HN 0.714 nan 8.150 nan 0.000 0.418 4 K N 0.591 120.934 120.400 -0.094 0.000 2.352 4 K HA 0.885 5.205 4.320 0.000 0.000 0.240 4 K C 0.049 176.612 176.600 -0.062 0.000 1.017 4 K CA -0.164 56.072 56.287 -0.086 0.000 0.851 4 K CB 2.189 34.642 32.500 -0.080 0.000 1.261 4 K HN 0.678 nan 8.250 nan 0.000 0.451 5 A N 1.424 124.193 122.820 -0.086 0.000 1.948 5 A HA 0.401 4.721 4.320 0.000 0.000 0.197 5 A C -0.112 177.426 177.584 -0.077 0.000 1.911 5 A CA 0.095 52.090 52.037 -0.071 0.000 1.011 5 A CB -0.372 18.584 19.000 -0.074 0.000 1.119 5 A HN 0.854 nan 8.150 nan 0.000 0.621 6 I N -0.897 119.607 120.570 -0.109 0.000 8.654 6 I HA -0.132 4.038 4.170 0.000 0.000 0.126 6 I C -0.159 175.913 176.117 -0.076 0.000 1.837 6 I CA 0.342 61.580 61.300 -0.104 0.000 2.076 6 I CB -1.281 36.659 38.000 -0.100 0.000 3.830 6 I HN 0.621 nan 8.210 nan 0.000 0.181 7 A N 7.424 130.205 122.820 -0.065 0.000 2.267 7 A HA 0.723 5.043 4.320 0.000 0.000 0.315 7 A C 0.140 177.701 177.584 -0.038 0.000 1.297 7 A CA -0.686 51.331 52.037 -0.033 0.000 0.865 7 A CB 0.808 19.801 19.000 -0.012 0.000 1.165 7 A HN 0.635 nan 8.150 nan 0.000 0.513 8 R N 1.394 121.862 120.500 -0.053 0.000 2.410 8 R HA 0.410 4.750 4.340 0.000 0.000 0.288 8 R C -0.877 175.513 176.300 0.150 0.000 1.051 8 R CA -0.388 55.612 56.100 -0.166 0.000 1.021 8 R CB 0.373 30.445 30.300 -0.381 0.000 1.032 8 R HN 0.780 nan 8.270 nan 0.000 0.481 9 Y N -0.763 119.781 120.300 0.407 0.000 3.568 9 Y HA -0.251 4.299 4.550 0.000 0.000 0.220 9 Y C 1.097 176.986 175.900 -0.018 0.000 1.319 9 Y CA -0.064 58.116 58.100 0.133 0.000 1.629 9 Y CB -2.209 36.309 38.460 0.096 0.000 1.515 9 Y HN 0.426 nan 8.280 nan 0.000 0.613 10 V N -0.389 119.514 119.914 -0.017 0.000 2.667 10 V HA -0.138 3.982 4.120 0.000 0.000 0.252 10 V C 1.912 177.812 176.094 -0.325 0.000 1.065 10 V CA 1.946 64.109 62.300 -0.228 0.000 1.083 10 V CB -0.185 31.404 31.823 -0.391 0.000 0.692 10 V HN 0.643 nan 8.190 nan 0.000 0.468 11 R N -0.176 120.207 120.500 -0.194 0.000 3.249 11 R HA -0.107 4.233 4.340 0.000 0.000 0.273 11 R C -0.845 175.371 176.300 -0.141 0.000 1.106 11 R CA 0.493 56.519 56.100 -0.123 0.000 0.736 11 R CB -1.519 28.748 30.300 -0.055 0.000 1.308 11 R HN 0.556 nan 8.270 nan 0.000 0.409 12 I N -0.712 119.765 120.570 -0.154 0.000 3.074 12 I HA 0.378 4.548 4.170 0.000 0.000 0.310 12 I C -0.242 175.845 176.117 -0.049 0.000 1.153 12 I CA -0.661 60.604 61.300 -0.059 0.000 0.993 12 I CB 2.314 40.295 38.000 -0.032 0.000 1.237 12 I HN 0.160 nan 8.210 nan 0.000 0.443 13 S N 5.414 121.106 115.700 -0.012 0.000 2.499 13 S HA 0.347 4.817 4.470 0.000 0.000 0.275 13 S C -1.796 172.794 174.600 -0.015 0.000 1.257 13 S CA -1.135 57.054 58.200 -0.019 0.000 1.050 13 S CB 1.125 64.321 63.200 -0.006 0.000 0.937 13 S HN 0.458 nan 8.310 nan 0.000 0.490 14 P HA -0.238 nan 4.420 nan 0.000 0.216 14 P C 1.501 178.802 177.300 0.002 0.000 1.151 14 P CA 1.519 64.606 63.100 -0.021 0.000 0.953 14 P CB -0.029 31.652 31.700 -0.031 0.000 0.789 15 R N -0.313 120.187 120.500 0.001 0.000 2.154 15 R HA -0.229 4.111 4.340 0.000 0.000 0.248 15 R C 2.085 178.396 176.300 0.019 0.000 1.155 15 R CA 1.953 58.059 56.100 0.010 0.000 0.979 15 R CB -0.296 30.008 30.300 0.006 0.000 0.869 15 R HN 0.082 nan 8.270 nan 0.000 0.452 16 K N -0.545 119.868 120.400 0.022 0.000 1.984 16 K HA -0.117 4.203 4.320 0.000 0.000 0.209 16 K C 1.949 178.577 176.600 0.047 0.000 1.046 16 K CA 1.657 57.965 56.287 0.036 0.000 0.934 16 K CB -0.268 32.258 32.500 0.043 0.000 0.717 16 K HN 0.193 nan 8.250 nan 0.000 0.438 17 V N -0.059 119.886 119.914 0.051 0.000 2.591 17 V HA -0.122 3.998 4.120 0.000 0.000 0.249 17 V C 1.869 177.993 176.094 0.051 0.000 1.053 17 V CA 1.099 63.440 62.300 0.069 0.000 1.068 17 V CB -0.309 31.566 31.823 0.087 0.000 0.689 17 V HN 0.194 nan 8.190 nan 0.000 0.462 18 R N -0.514 120.009 120.500 0.039 0.000 2.133 18 R HA -0.209 4.131 4.340 0.000 0.000 0.245 18 R C 2.219 178.541 176.300 0.037 0.000 1.137 18 R CA 2.346 58.468 56.100 0.038 0.000 0.947 18 R CB -0.868 29.452 30.300 0.032 0.000 0.865 18 R HN 0.449 nan 8.270 nan 0.000 0.437 19 L N 0.122 121.366 121.223 0.036 0.000 2.030 19 L HA -0.255 4.085 4.340 0.000 0.000 0.222 19 L C 2.417 179.309 176.870 0.037 0.000 1.082 19 L CA 1.985 56.846 54.840 0.034 0.000 0.785 19 L CB -1.075 41.005 42.059 0.034 0.000 0.895 19 L HN 0.246 nan 8.230 nan 0.000 0.439 20 V N -2.054 117.885 119.914 0.042 0.000 2.488 20 V HA -0.130 3.990 4.120 0.000 0.000 0.246 20 V C 2.340 178.455 176.094 0.035 0.000 1.046 20 V CA 1.436 63.760 62.300 0.041 0.000 1.053 20 V CB -0.123 31.729 31.823 0.048 0.000 0.679 20 V HN 0.174 nan 8.190 nan 0.000 0.458 21 V N 1.309 121.243 119.914 0.034 0.000 2.370 21 V HA -0.290 3.830 4.120 0.000 0.000 0.252 21 V C 2.506 178.615 176.094 0.025 0.000 1.068 21 V CA 2.652 64.965 62.300 0.023 0.000 1.061 21 V CB -1.072 30.764 31.823 0.021 0.000 0.656 21 V HN 0.608 nan 8.190 nan 0.000 0.455 22 D N -0.351 120.068 120.400 0.032 0.000 2.221 22 D HA -0.126 4.514 4.640 0.000 0.000 0.204 22 D C 2.011 178.329 176.300 0.031 0.000 0.982 22 D CA 0.759 54.779 54.000 0.033 0.000 0.857 22 D CB -0.177 40.642 40.800 0.032 0.000 0.934 22 D HN 0.236 nan 8.370 nan 0.000 0.475 23 L N 0.712 121.953 121.223 0.030 0.000 2.131 23 L HA -0.105 4.235 4.340 0.000 0.000 0.210 23 L C 1.895 178.784 176.870 0.032 0.000 1.092 23 L CA 1.347 56.206 54.840 0.032 0.000 0.759 23 L CB -0.571 41.509 42.059 0.034 0.000 0.903 23 L HN 0.136 nan 8.230 nan 0.000 0.435 24 I N -4.077 116.510 120.570 0.027 0.000 4.081 24 I HA 0.242 4.412 4.170 0.000 0.000 0.333 24 I C 0.991 177.122 176.117 0.022 0.000 1.413 24 I CA -0.370 60.945 61.300 0.025 0.000 1.110 24 I CB -0.262 37.748 38.000 0.015 0.000 1.082 24 I HN -0.117 nan 8.210 nan 0.000 0.402 25 R N 2.040 122.555 120.500 0.025 0.000 2.449 25 R HA 0.394 4.734 4.340 0.000 0.000 0.296 25 R C 1.178 177.508 176.300 0.050 0.000 1.047 25 R CA 1.151 57.266 56.100 0.025 0.000 1.018 25 R CB 0.055 30.375 30.300 0.033 0.000 0.962 25 R HN 0.640 nan 8.270 nan 0.000 0.428 26 G N 3.429 112.264 108.800 0.059 0.000 2.143 26 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 26 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 26 G C -0.570 174.446 174.900 0.194 0.000 0.991 26 G CA 0.411 45.603 45.100 0.153 0.000 0.689 26 G HN 0.577 nan 8.290 nan 0.000 0.522 27 K N 0.686 121.173 120.400 0.144 0.000 2.259 27 K HA 0.628 4.948 4.320 0.000 0.000 0.249 27 K C 0.727 177.423 176.600 0.160 0.000 0.942 27 K CA -0.138 56.228 56.287 0.133 0.000 0.816 27 K CB 1.784 34.331 32.500 0.079 0.000 1.155 27 K HN 0.612 nan 8.250 nan 0.000 0.428 28 S N 1.538 117.325 115.700 0.144 0.000 2.715 28 S HA -0.127 4.343 4.470 0.000 0.000 0.318 28 S C 1.152 175.810 174.600 0.097 0.000 1.242 28 S CA -0.507 57.772 58.200 0.131 0.000 1.044 28 S CB 0.197 63.447 63.200 0.084 0.000 0.760 28 S HN 0.696 nan 8.310 nan 0.000 0.501 29 L N 2.117 123.394 121.223 0.090 0.000 2.189 29 L HA -0.141 4.199 4.340 0.000 0.000 0.214 29 L C 2.308 179.204 176.870 0.043 0.000 1.097 29 L CA 2.332 57.203 54.840 0.051 0.000 0.764 29 L CB -0.950 41.133 42.059 0.040 0.000 0.900 29 L HN 1.004 nan 8.230 nan 0.000 0.436 30 E N -0.420 119.811 120.200 0.051 0.000 2.007 30 E HA -0.286 4.064 4.350 0.000 0.000 0.194 30 E C 2.094 178.722 176.600 0.046 0.000 0.999 30 E CA 1.574 58.000 56.400 0.044 0.000 0.811 30 E CB -0.232 29.495 29.700 0.045 0.000 0.762 30 E HN 0.680 nan 8.360 nan 0.000 0.450 31 E N -0.152 120.078 120.200 0.051 0.000 2.058 31 E HA -0.244 4.106 4.350 0.000 0.000 0.194 31 E C 1.980 178.611 176.600 0.051 0.000 0.997 31 E CA 1.038 57.468 56.400 0.051 0.000 0.801 31 E CB -0.171 29.560 29.700 0.052 0.000 0.746 31 E HN 0.371 nan 8.360 nan 0.000 0.450 32 A N 1.135 123.983 122.820 0.046 0.000 1.873 32 A HA -0.282 4.038 4.320 0.000 0.000 0.218 32 A C 2.098 179.700 177.584 0.029 0.000 1.193 32 A CA 2.008 54.066 52.037 0.034 0.000 0.629 32 A CB -0.565 18.450 19.000 0.024 0.000 0.826 32 A HN 0.150 nan 8.150 nan 0.000 0.447 33 R N -0.503 120.014 120.500 0.027 0.000 2.073 33 R HA -0.110 4.230 4.340 0.000 0.000 0.234 33 R C 2.175 178.496 176.300 0.035 0.000 1.134 33 R CA 1.712 57.823 56.100 0.018 0.000 0.952 33 R CB -0.511 29.799 30.300 0.016 0.000 0.850 33 R HN 0.736 nan 8.270 nan 0.000 0.433 34 N N 0.249 118.988 118.700 0.065 0.000 2.043 34 N HA -0.170 4.570 4.740 0.000 0.000 0.193 34 N C 1.768 177.364 175.510 0.143 0.000 1.037 34 N CA 1.382 54.505 53.050 0.122 0.000 0.851 34 N CB -0.128 38.427 38.487 0.114 0.000 1.027 34 N HN 0.107 nan 8.380 nan 0.000 0.422 35 I N 1.354 121.981 120.570 0.096 0.000 2.069 35 I HA -0.334 3.836 4.170 0.000 0.000 0.237 35 I C 2.148 178.311 176.117 0.077 0.000 1.053 35 I CA 1.293 62.647 61.300 0.091 0.000 1.311 35 I CB -0.622 37.414 38.000 0.061 0.000 1.030 35 I HN 0.191 nan 8.210 nan 0.000 0.398 36 L N 0.147 121.393 121.223 0.038 0.000 2.021 36 L HA -0.296 4.044 4.340 0.000 0.000 0.215 36 L C 2.761 179.612 176.870 -0.032 0.000 1.074 36 L CA 1.579 56.424 54.840 0.008 0.000 0.760 36 L CB -0.813 41.240 42.059 -0.009 0.000 0.889 36 L HN 0.276 nan 8.230 nan 0.000 0.433 37 R N 0.029 120.489 120.500 -0.068 0.000 2.119 37 R HA -0.221 4.120 4.340 0.000 0.000 0.246 37 R C 1.059 177.070 176.300 -0.482 0.000 1.146 37 R CA 1.901 57.831 56.100 -0.283 0.000 0.962 37 R CB -0.292 29.828 30.300 -0.299 0.000 0.863 37 R HN 0.406 nan 8.270 nan 0.000 0.442 38 Y N -1.015 119.291 120.300 0.010 0.000 2.720 38 Y HA 0.347 4.897 4.550 -0.000 0.000 0.268 38 Y C -0.442 175.463 175.900 0.009 0.000 1.142 38 Y CA -0.431 57.674 58.100 0.008 0.000 1.193 38 Y CB 0.784 39.249 38.460 0.007 0.000 1.176 38 Y HN -0.162 nan 8.280 nan 0.000 0.542 39 T N 1.033 115.637 114.554 0.084 0.000 2.771 39 T HA 0.059 4.409 4.350 0.000 0.000 0.291 39 T C 0.172 174.895 174.700 0.039 0.000 0.954 39 T CA -0.558 61.580 62.100 0.063 0.000 1.045 39 T CB 0.436 69.332 68.868 0.047 0.000 0.917 39 T HN 0.104 nan 8.240 nan 0.000 0.484 40 N N 4.494 123.220 118.700 0.043 0.000 2.968 40 N HA 0.109 4.849 4.740 0.000 0.000 0.271 40 N C -0.835 174.689 175.510 0.024 0.000 1.174 40 N CA -0.109 52.958 53.050 0.029 0.000 1.096 40 N CB -0.261 38.246 38.487 0.033 0.000 1.403 40 N HN 0.379 nan 8.380 nan 0.000 0.522 41 K N 1.019 121.431 120.400 0.019 0.000 2.557 41 K HA 0.114 4.434 4.320 0.000 0.000 0.257 41 K C 0.591 177.205 176.600 0.024 0.000 0.933 41 K CA -0.581 55.722 56.287 0.028 0.000 0.820 41 K CB 1.581 34.106 32.500 0.042 0.000 1.330 41 K HN 0.223 nan 8.250 nan 0.000 0.432 42 R N 1.201 121.719 120.500 0.031 0.000 2.133 42 R HA -0.158 4.182 4.340 0.000 0.000 0.247 42 R C 1.609 177.963 176.300 0.090 0.000 1.151 42 R CA 2.481 58.600 56.100 0.032 0.000 0.971 42 R CB -0.450 29.898 30.300 0.080 0.000 0.866 42 R HN 0.857 nan 8.270 nan 0.000 0.447 43 G N -0.163 108.718 108.800 0.135 0.000 2.450 43 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 43 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 43 G C 1.447 176.423 174.900 0.126 0.000 1.130 43 G CA 0.837 46.048 45.100 0.185 0.000 0.760 43 G HN 0.521 nan 8.290 nan 0.000 0.557 44 A N 0.625 123.484 122.820 0.064 0.000 1.852 44 A HA -0.177 4.143 4.320 0.000 0.000 0.217 44 A C 2.057 179.658 177.584 0.029 0.000 1.215 44 A CA 1.940 53.998 52.037 0.035 0.000 0.641 44 A CB -1.163 17.845 19.000 0.012 0.000 0.838 44 A HN 0.484 nan 8.150 nan 0.000 0.450 45 Y N -0.246 119.947 120.300 -0.178 0.000 1.885 45 Y HA -0.365 4.185 4.550 0.000 0.000 0.233 45 Y C 2.085 177.858 175.900 -0.212 0.000 1.104 45 Y CA 2.370 60.302 58.100 -0.280 0.000 1.045 45 Y CB -1.233 36.911 38.460 -0.527 0.000 0.906 45 Y HN 0.317 nan 8.280 nan 0.000 0.508 46 F N -0.460 119.529 119.950 0.064 0.000 2.039 46 F HA -0.387 4.140 4.527 0.000 0.000 0.296 46 F C 2.551 178.286 175.800 -0.109 0.000 1.119 46 F CA 1.992 59.946 58.000 -0.078 0.000 1.211 46 F CB -1.787 37.238 39.000 0.042 0.000 0.956 46 F HN 0.015 nan 8.300 nan 0.000 0.496 47 V N 0.089 120.075 119.914 0.121 0.000 2.252 47 V HA -0.373 3.747 4.120 0.000 0.000 0.249 47 V C 2.623 178.700 176.094 -0.029 0.000 1.056 47 V CA 2.014 64.335 62.300 0.036 0.000 1.022 47 V CB -1.527 30.315 31.823 0.033 0.000 0.641 47 V HN 0.474 nan 8.190 nan 0.000 0.445 48 A N -0.478 122.310 122.820 -0.053 0.000 1.881 48 A HA -0.396 3.924 4.320 0.000 0.000 0.219 48 A C 2.294 179.808 177.584 -0.116 0.000 1.215 48 A CA 2.789 54.776 52.037 -0.083 0.000 0.648 48 A CB -0.719 18.225 19.000 -0.094 0.000 0.832 48 A HN 0.545 nan 8.150 nan 0.000 0.455 49 K N -0.903 119.378 120.400 -0.198 0.000 2.034 49 K HA -0.177 4.143 4.320 0.000 0.000 0.214 49 K C 2.010 178.547 176.600 -0.105 0.000 1.051 49 K CA 2.014 58.182 56.287 -0.198 0.000 0.931 49 K CB -0.449 31.866 32.500 -0.307 0.000 0.715 49 K HN 0.435 nan 8.250 nan 0.000 0.446 50 V N 1.081 120.950 119.914 -0.075 0.000 2.427 50 V HA -0.182 3.938 4.120 0.000 0.000 0.248 50 V C 1.948 178.004 176.094 -0.064 0.000 1.051 50 V CA 1.491 63.755 62.300 -0.060 0.000 1.048 50 V CB -0.371 31.419 31.823 -0.055 0.000 0.666 50 V HN 0.411 nan 8.190 nan 0.000 0.456 51 L N 0.076 121.261 121.223 -0.063 0.000 1.990 51 L HA -0.235 4.105 4.340 0.000 0.000 0.213 51 L C 2.599 179.440 176.870 -0.048 0.000 1.072 51 L CA 2.990 57.796 54.840 -0.057 0.000 0.755 51 L CB -0.820 41.210 42.059 -0.047 0.000 0.889 51 L HN 0.468 nan 8.230 nan 0.000 0.432 52 E N -0.069 120.101 120.200 -0.051 0.000 2.012 52 E HA -0.230 4.120 4.350 0.000 0.000 0.197 52 E C 2.348 178.928 176.600 -0.034 0.000 1.007 52 E CA 1.770 58.145 56.400 -0.041 0.000 0.816 52 E CB -0.468 29.203 29.700 -0.048 0.000 0.762 52 E HN 0.502 nan 8.360 nan 0.000 0.451 53 S N -0.324 115.353 115.700 -0.039 0.000 2.413 53 S HA -0.314 4.156 4.470 0.000 0.000 0.237 53 S C 1.965 176.552 174.600 -0.022 0.000 1.044 53 S CA 1.786 59.968 58.200 -0.029 0.000 1.024 53 S CB -0.452 62.729 63.200 -0.032 0.000 0.829 53 S HN 0.365 nan 8.310 nan 0.000 0.475 54 A N 1.651 124.452 122.820 -0.033 0.000 1.845 54 A HA 0.218 4.538 4.320 0.000 0.000 0.215 54 A C 2.622 180.198 177.584 -0.013 0.000 1.195 54 A CA 2.105 54.123 52.037 -0.032 0.000 0.616 54 A CB -1.729 17.237 19.000 -0.057 0.000 0.832 54 A HN 0.975 nan 8.150 nan 0.000 0.443 55 A N -0.038 122.773 122.820 -0.015 0.000 1.884 55 A HA -0.012 4.308 4.320 0.000 0.000 0.219 55 A C 2.521 180.110 177.584 0.009 0.000 1.197 55 A CA 2.984 55.020 52.037 -0.002 0.000 0.637 55 A CB -1.395 17.603 19.000 -0.004 0.000 0.827 55 A HN 1.285 nan 8.150 nan 0.000 0.450 56 A N 0.201 123.022 122.820 0.002 0.000 1.862 56 A HA -0.338 3.982 4.320 0.000 0.000 0.214 56 A C 1.789 179.383 177.584 0.017 0.000 1.228 56 A CA 2.238 54.277 52.037 0.003 0.000 0.665 56 A CB -1.488 17.508 19.000 -0.005 0.000 0.845 56 A HN 0.751 nan 8.150 nan 0.000 0.459 57 N N 0.085 118.801 118.700 0.026 0.000 2.103 57 N HA -0.309 4.431 4.740 0.000 0.000 0.200 57 N C 1.959 177.552 175.510 0.138 0.000 1.016 57 N CA 1.851 54.941 53.050 0.067 0.000 0.890 57 N CB -0.486 38.062 38.487 0.100 0.000 1.075 57 N HN 0.619 nan 8.380 nan 0.000 0.506 58 A N 1.056 123.961 122.820 0.142 0.000 1.870 58 A HA -0.248 4.072 4.320 0.000 0.000 0.219 58 A C 2.479 180.134 177.584 0.120 0.000 1.286 58 A CA 2.290 54.419 52.037 0.153 0.000 0.682 58 A CB -1.346 17.688 19.000 0.057 0.000 0.844 58 A HN 0.182 nan 8.150 nan 0.000 0.460 59 V N 0.657 120.605 119.914 0.056 0.000 2.215 59 V HA -0.321 3.799 4.120 0.000 0.000 0.246 59 V C 2.483 178.582 176.094 0.008 0.000 1.047 59 V CA 2.403 64.720 62.300 0.029 0.000 0.999 59 V CB -0.936 30.895 31.823 0.014 0.000 0.635 59 V HN 0.712 nan 8.190 nan 0.000 0.450 60 N N 0.005 118.699 118.700 -0.009 0.000 2.060 60 N HA -0.217 4.523 4.740 0.000 0.000 0.195 60 N C 1.496 176.952 175.510 -0.090 0.000 1.028 60 N CA 2.432 55.459 53.050 -0.038 0.000 0.861 60 N CB -0.226 38.240 38.487 -0.035 0.000 1.029 60 N HN 0.650 nan 8.380 nan 0.000 0.428 61 N N -1.868 116.737 118.700 -0.158 0.000 2.368 61 N HA 0.043 4.783 4.740 0.000 0.000 0.178 61 N C -0.100 175.044 175.510 -0.610 0.000 1.076 61 N CA 0.135 52.947 53.050 -0.398 0.000 0.889 61 N CB 0.432 38.600 38.487 -0.531 0.000 1.040 61 N HN 0.296 nan 8.380 nan 0.000 0.463 62 H N 0.563 119.628 119.070 -0.008 0.000 2.549 62 H HA 0.092 4.648 4.556 0.000 0.000 0.253 62 H C -1.024 174.302 175.328 -0.005 0.000 1.170 62 H CA -0.792 55.253 56.048 -0.006 0.000 0.943 62 H CB -0.171 29.587 29.762 -0.007 0.000 1.849 62 H HN 0.151 nan 8.280 nan 0.000 0.603 63 D N 0.842 121.268 120.400 0.042 0.000 3.323 63 D HA -0.277 4.363 4.640 0.000 0.000 0.198 63 D C 0.303 176.629 176.300 0.044 0.000 1.187 63 D CA 0.609 54.627 54.000 0.029 0.000 0.932 63 D CB -0.284 40.525 40.800 0.015 0.000 0.814 63 D HN 0.535 nan 8.370 nan 0.000 0.397 64 M N 0.620 120.245 119.600 0.041 0.000 2.279 64 M HA 0.157 4.637 4.480 0.000 0.000 0.278 64 M C 0.052 176.364 176.300 0.021 0.000 1.142 64 M CA -0.107 55.217 55.300 0.040 0.000 1.119 64 M CB 0.838 33.473 32.600 0.058 0.000 1.741 64 M HN 0.382 nan 8.290 nan 0.000 0.601 65 L N 1.346 122.578 121.223 0.015 0.000 1.794 65 L HA -0.151 4.189 4.340 0.000 0.000 0.658 65 L C 0.725 177.599 176.870 0.007 0.000 1.026 65 L CA -0.273 54.569 54.840 0.005 0.000 1.368 65 L CB -0.637 41.417 42.059 -0.008 0.000 2.176 65 L HN 0.303 nan 8.230 nan 0.000 1.022 66 E N 1.486 121.692 120.200 0.009 0.000 2.136 66 E HA -0.267 4.083 4.350 0.000 0.000 0.202 66 E C 1.269 177.876 176.600 0.012 0.000 1.019 66 E CA 2.340 58.748 56.400 0.012 0.000 0.819 66 E CB 0.186 29.892 29.700 0.010 0.000 0.739 66 E HN 0.741 nan 8.360 nan 0.000 0.458 67 D N -0.532 119.870 120.400 0.003 0.000 2.218 67 D HA -0.150 4.490 4.640 0.000 0.000 0.204 67 D C 1.467 177.758 176.300 -0.015 0.000 0.976 67 D CA 0.837 54.836 54.000 -0.002 0.000 0.853 67 D CB -0.073 40.722 40.800 -0.009 0.000 0.939 67 D HN 0.202 nan 8.370 nan 0.000 0.481 68 R N 0.090 120.575 120.500 -0.024 0.000 2.468 68 R HA 0.144 4.484 4.340 0.000 0.000 0.280 68 R C -0.319 175.990 176.300 0.016 0.000 0.963 68 R CA -0.186 55.879 56.100 -0.059 0.000 1.083 68 R CB 0.374 30.611 30.300 -0.104 0.000 1.200 68 R HN 0.091 nan 8.270 nan 0.000 0.541 69 L N -1.844 119.419 121.223 0.067 0.000 2.342 69 L HA 0.575 4.915 4.340 0.000 0.000 0.271 69 L C -0.288 176.717 176.870 0.225 0.000 1.008 69 L CA -1.555 53.379 54.840 0.155 0.000 0.818 69 L CB 0.311 42.424 42.059 0.091 0.000 1.296 69 L HN 0.003 nan 8.230 nan 0.000 0.427 70 Y N -0.943 119.355 120.300 -0.003 0.000 2.857 70 Y HA 0.910 5.460 4.550 -0.000 0.000 0.318 70 Y C -0.875 175.023 175.900 -0.003 0.000 1.313 70 Y CA -1.690 56.412 58.100 0.003 0.000 1.117 70 Y CB 1.473 39.941 38.460 0.014 0.000 1.344 70 Y HN 0.234 nan 8.280 nan 0.000 0.525 71 V N 2.536 122.288 119.914 -0.270 0.000 2.270 71 V HA 0.192 4.312 4.120 0.000 0.000 0.263 71 V C 0.815 176.580 176.094 -0.549 0.000 1.066 71 V CA -0.519 61.572 62.300 -0.349 0.000 0.857 71 V CB 0.178 31.928 31.823 -0.121 0.000 1.099 71 V HN 0.840 nan 8.190 nan 0.000 0.476 72 K N 4.231 124.156 120.400 -0.791 0.000 1.987 72 K HA -0.007 4.313 4.320 0.000 0.000 0.216 72 K C 0.766 177.250 176.600 -0.193 0.000 1.051 72 K CA 1.875 57.829 56.287 -0.556 0.000 0.942 72 K CB 0.042 32.316 32.500 -0.377 0.000 0.722 72 K HN 0.786 nan 8.250 nan 0.000 0.444 73 A N -1.425 121.311 122.820 -0.140 0.000 2.532 73 A HA 0.817 5.137 4.320 0.000 0.000 0.290 73 A C -1.564 175.979 177.584 -0.067 0.000 1.143 73 A CA -0.463 51.557 52.037 -0.028 0.000 0.728 73 A CB 1.878 20.918 19.000 0.067 0.000 1.317 73 A HN 0.387 nan 8.150 nan 0.000 0.414 74 A N -0.281 122.536 122.820 -0.005 0.000 2.604 74 A HA 0.903 5.223 4.320 0.000 0.000 0.295 74 A C -1.298 176.296 177.584 0.017 0.000 1.067 74 A CA -0.097 51.862 52.037 -0.129 0.000 0.683 74 A CB 0.953 19.904 19.000 -0.082 0.000 1.281 74 A HN 2.356 nan 8.150 nan 0.000 0.407 75 Y N -1.875 118.413 120.300 -0.019 0.000 2.643 75 Y HA 0.556 5.106 4.550 0.000 0.000 0.347 75 Y C -1.212 174.682 175.900 -0.009 0.000 1.208 75 Y CA -1.042 57.050 58.100 -0.013 0.000 1.245 75 Y CB 0.580 39.031 38.460 -0.015 0.000 1.369 75 Y HN 1.556 nan 8.280 nan 0.000 0.487 76 V N 1.412 121.451 119.914 0.208 0.000 2.628 76 V HA 0.790 4.910 4.120 0.000 0.000 0.306 76 V C -1.389 174.788 176.094 0.138 0.000 1.045 76 V CA -0.128 62.251 62.300 0.131 0.000 0.905 76 V CB 1.782 33.635 31.823 0.049 0.000 0.997 76 V HN 0.840 nan 8.190 nan 0.000 0.436 77 D N 3.076 123.545 120.400 0.114 0.000 2.342 77 D HA 0.407 5.047 4.640 0.000 0.000 0.243 77 D C -0.565 175.691 176.300 -0.073 0.000 1.019 77 D CA -0.200 53.829 54.000 0.048 0.000 0.864 77 D CB 2.250 43.111 40.800 0.102 0.000 1.315 77 D HN 0.908 nan 8.370 nan 0.000 0.468 78 E N -0.005 120.135 120.200 -0.100 0.000 2.383 78 E HA 0.492 4.842 4.350 0.000 0.000 0.264 78 E C -0.028 176.381 176.600 -0.318 0.000 1.050 78 E CA -0.257 56.041 56.400 -0.171 0.000 0.896 78 E CB 0.692 30.332 29.700 -0.100 0.000 0.982 78 E HN 0.466 nan 8.360 nan 0.000 0.424 79 G N 2.719 111.257 108.800 -0.436 0.000 3.108 79 G HA2 0.450 4.410 3.960 0.000 0.000 0.268 79 G HA3 0.450 4.410 3.960 0.000 0.000 0.268 79 G C -2.502 172.291 174.900 -0.179 0.000 1.361 79 G CA -1.467 43.318 45.100 -0.525 0.000 1.047 79 G HN 0.588 nan 8.290 nan 0.000 0.540 80 P HA 0.283 nan 4.420 nan 0.000 0.260 80 P C 0.216 177.528 177.300 0.019 0.000 1.207 80 P CA 0.116 63.236 63.100 0.034 0.000 0.780 80 P CB 0.478 32.249 31.700 0.120 0.000 0.789 81 A N 4.864 127.681 122.820 -0.004 0.000 2.520 81 A HA 0.164 4.484 4.320 0.000 0.000 0.235 81 A C 0.041 177.629 177.584 0.007 0.000 1.065 81 A CA -0.045 51.989 52.037 -0.006 0.000 0.764 81 A CB -0.253 18.741 19.000 -0.011 0.000 1.002 81 A HN 0.503 nan 8.150 nan 0.000 0.502 82 L N 2.742 123.968 121.223 0.005 0.000 2.257 82 L HA 0.275 4.615 4.340 0.000 0.000 0.290 82 L C 0.304 177.176 176.870 0.003 0.000 1.044 82 L CA 0.423 55.267 54.840 0.007 0.000 0.810 82 L CB 1.074 43.137 42.059 0.007 0.000 1.193 82 L HN 0.595 nan 8.230 nan 0.000 0.425 83 K N 5.821 126.223 120.400 0.003 0.000 2.248 83 K HA 0.496 4.816 4.320 0.000 0.000 0.281 83 K C -0.536 176.065 176.600 0.002 0.000 1.054 83 K CA -0.656 55.632 56.287 0.002 0.000 0.903 83 K CB 1.320 33.821 32.500 0.002 0.000 1.077 83 K HN 0.403 nan 8.250 nan 0.000 0.474 84 R N 1.683 122.184 120.500 0.002 0.000 2.686 84 R HA 0.313 4.653 4.340 0.000 0.000 0.286 84 R C -0.461 175.841 176.300 0.002 0.000 0.969 84 R CA -1.057 55.045 56.100 0.002 0.000 0.898 84 R CB 1.551 31.853 30.300 0.003 0.000 1.183 84 R HN 0.242 nan 8.270 nan 0.000 0.456 85 V N 3.620 123.535 119.914 0.002 0.000 2.521 85 V HA 0.017 4.137 4.120 0.000 0.000 0.286 85 V C 0.079 176.174 176.094 0.002 0.000 1.034 85 V CA -0.167 62.134 62.300 0.002 0.000 1.045 85 V CB 0.820 32.644 31.823 0.001 0.000 0.974 85 V HN 0.366 nan 8.190 nan 0.000 0.480 86 L N 10.249 131.473 121.223 0.002 0.000 2.276 86 L HA 0.621 4.961 4.340 0.000 0.000 0.286 86 L C -2.450 174.421 176.870 0.002 0.000 1.024 86 L CA -2.681 52.160 54.840 0.002 0.000 0.826 86 L CB 1.205 43.265 42.059 0.002 0.000 1.211 86 L HN 0.373 nan 8.230 nan 0.000 0.422 87 P HA 0.399 nan 4.420 nan 0.000 0.271 87 P C -0.997 176.304 177.300 0.001 0.000 1.218 87 P CA -0.226 62.875 63.100 0.001 0.000 0.780 87 P CB 0.855 32.556 31.700 0.001 0.000 0.901 88 R N 1.520 122.020 120.500 0.001 0.000 2.855 88 R HA 0.752 5.092 4.340 0.000 0.000 0.266 88 R C -0.765 175.536 176.300 0.001 0.000 1.034 88 R CA -0.997 55.104 56.100 0.001 0.000 0.944 88 R CB 1.169 31.470 30.300 0.001 0.000 1.219 88 R HN 0.502 nan 8.270 nan 0.000 0.474 89 A N 1.450 124.271 122.820 0.001 0.000 2.492 89 A HA 0.190 4.510 4.320 0.000 0.000 0.236 89 A C -0.181 177.403 177.584 0.001 0.000 1.078 89 A CA 0.419 52.456 52.037 0.001 0.000 0.773 89 A CB -0.018 18.983 19.000 0.001 0.000 1.023 89 A HN 0.839 nan 8.150 nan 0.000 0.504 90 R N -0.123 120.377 120.500 0.001 0.000 3.610 90 R HA -0.228 4.112 4.340 0.000 0.000 0.274 90 R C 0.952 177.252 176.300 0.001 0.000 1.123 90 R CA 1.043 57.144 56.100 0.001 0.000 0.747 90 R CB -2.437 27.864 30.300 0.001 0.000 1.149 90 R HN 2.432 nan 8.270 nan 0.000 0.471 91 G N 0.269 109.069 108.800 0.001 0.000 2.338 91 G HA2 -0.369 3.591 3.960 0.000 0.000 0.296 91 G HA3 -0.369 3.591 3.960 0.000 0.000 0.296 91 G C 0.713 175.613 174.900 0.001 0.000 1.040 91 G CA 0.737 45.838 45.100 0.001 0.000 1.004 91 G HN 0.538 nan 8.290 nan 0.000 0.509 92 R N 0.574 121.075 120.500 0.001 0.000 2.055 92 R HA 0.463 4.803 4.340 0.000 0.000 0.221 92 R C 1.543 177.843 176.300 0.001 0.000 1.154 92 R CA 1.250 57.350 56.100 0.001 0.000 0.975 92 R CB -0.133 30.168 30.300 0.001 0.000 0.869 92 R HN 1.870 nan 8.270 nan 0.000 0.437 93 A N 2.423 125.244 122.820 0.001 0.000 1.856 93 A HA -0.107 4.213 4.320 0.000 0.000 0.234 93 A C -1.123 176.462 177.584 0.001 0.000 1.328 93 A CA 0.454 52.492 52.037 0.001 0.000 0.673 93 A CB -1.328 17.673 19.000 0.001 0.000 1.190 93 A HN 0.474 nan 8.150 nan 0.000 0.248 94 D N 0.282 120.683 120.400 0.001 0.000 2.437 94 D HA 0.752 5.392 4.640 0.000 0.000 0.259 94 D C 0.781 177.082 176.300 0.001 0.000 1.118 94 D CA 0.571 54.571 54.000 0.001 0.000 1.017 94 D CB 1.255 42.056 40.800 0.001 0.000 1.120 94 D HN 1.225 nan 8.370 nan 0.000 0.541 95 I N -1.359 119.212 120.570 0.001 0.000 2.439 95 I HA 0.480 4.650 4.170 0.000 0.000 0.283 95 I C -0.862 175.255 176.117 0.001 0.000 1.023 95 I CA -0.801 60.500 61.300 0.001 0.000 1.100 95 I CB 1.497 39.498 38.000 0.001 0.000 1.238 95 I HN 0.164 nan 8.210 nan 0.000 0.445 96 I N 6.237 126.808 120.570 0.001 0.000 2.396 96 I HA 0.345 4.515 4.170 0.000 0.000 0.292 96 I C -0.204 175.914 176.117 0.001 0.000 0.999 96 I CA -0.472 60.829 61.300 0.001 0.000 1.310 96 I CB 0.782 38.783 38.000 0.002 0.000 1.404 96 I HN 0.643 nan 8.210 nan 0.000 0.496 97 K N 8.022 128.422 120.400 -0.000 0.000 2.299 97 K HA 0.277 4.597 4.320 0.000 0.000 0.268 97 K C -0.877 175.722 176.600 -0.002 0.000 1.075 97 K CA -0.828 55.458 56.287 -0.002 0.000 0.936 97 K CB 0.685 33.182 32.500 -0.005 0.000 1.228 97 K HN 0.374 nan 8.250 nan 0.000 0.454 98 K N 4.136 124.536 120.400 -0.000 0.000 2.351 98 K HA 0.078 4.398 4.320 0.000 0.000 0.287 98 K C 0.379 176.975 176.600 -0.007 0.000 1.068 98 K CA 0.237 56.523 56.287 -0.001 0.000 0.998 98 K CB 0.397 32.899 32.500 0.003 0.000 0.968 98 K HN 0.400 nan 8.250 nan 0.000 0.464 99 R N 0.545 121.036 120.500 -0.015 0.000 2.541 99 R HA 0.350 4.690 4.340 0.000 0.000 0.263 99 R C 0.247 176.520 176.300 -0.045 0.000 1.112 99 R CA -0.376 55.706 56.100 -0.030 0.000 1.170 99 R CB 0.836 31.115 30.300 -0.035 0.000 1.167 99 R HN 0.389 nan 8.270 nan 0.000 0.582 100 T N -0.117 114.391 114.554 -0.077 0.000 3.032 100 T HA 0.334 4.684 4.350 0.000 0.000 0.312 100 T C -1.159 173.421 174.700 -0.200 0.000 1.078 100 T CA -0.473 61.566 62.100 -0.103 0.000 1.028 100 T CB 1.242 70.086 68.868 -0.041 0.000 1.091 100 T HN 0.510 nan 8.240 nan 0.000 0.457 101 S N 2.494 118.079 115.700 -0.192 0.000 2.638 101 S HA 0.540 5.010 4.470 0.000 0.000 0.298 101 S C -0.921 173.569 174.600 -0.184 0.000 1.111 101 S CA -0.696 57.384 58.200 -0.200 0.000 1.027 101 S CB 0.795 63.921 63.200 -0.123 0.000 1.064 101 S HN 0.757 nan 8.310 nan 0.000 0.525 102 H N 0.745 119.732 119.070 -0.139 0.000 2.866 102 H HA 0.391 4.947 4.556 -0.000 0.000 0.287 102 H C -0.635 174.637 175.328 -0.094 0.000 1.106 102 H CA -0.524 55.429 56.048 -0.158 0.000 1.396 102 H CB 0.504 30.160 29.762 -0.175 0.000 1.469 102 H HN 0.386 nan 8.280 nan 0.000 0.500 103 I N 2.647 123.226 120.570 0.015 0.000 2.474 103 I HA 0.179 4.349 4.170 0.000 0.000 0.287 103 I C 0.224 176.274 176.117 -0.112 0.000 1.048 103 I CA 0.070 61.349 61.300 -0.035 0.000 1.383 103 I CB 1.370 39.354 38.000 -0.027 0.000 1.412 103 I HN 0.454 nan 8.210 nan 0.000 0.531 104 T N 5.310 119.719 114.554 -0.242 0.000 2.879 104 T HA 0.490 4.840 4.350 0.000 0.000 0.290 104 T C -0.571 173.859 174.700 -0.450 0.000 0.993 104 T CA -0.414 61.431 62.100 -0.425 0.000 0.975 104 T CB 2.064 70.440 68.868 -0.820 0.000 0.981 104 T HN 0.255 nan 8.240 nan 0.000 0.439 105 V N 5.542 125.275 119.914 -0.302 0.000 2.483 105 V HA 0.556 4.676 4.120 0.000 0.000 0.297 105 V C -0.204 175.768 176.094 -0.204 0.000 1.027 105 V CA -0.961 61.197 62.300 -0.237 0.000 0.855 105 V CB 1.496 33.228 31.823 -0.151 0.000 0.995 105 V HN 0.849 nan 8.190 nan 0.000 0.424 106 I N 3.045 123.494 120.570 -0.203 0.000 2.389 106 I HA 0.628 4.798 4.170 0.000 0.000 0.288 106 I C -1.321 174.678 176.117 -0.195 0.000 0.999 106 I CA -0.722 60.480 61.300 -0.164 0.000 1.129 106 I CB 1.654 39.579 38.000 -0.125 0.000 1.288 106 I HN 0.301 nan 8.210 nan 0.000 0.444 107 L N 5.867 126.983 121.223 -0.178 0.000 2.334 107 L HA 0.809 5.149 4.340 0.000 0.000 0.277 107 L C 0.616 177.361 176.870 -0.209 0.000 1.075 107 L CA 0.165 54.881 54.840 -0.207 0.000 0.804 107 L CB 1.427 43.419 42.059 -0.113 0.000 1.174 107 L HN 0.891 nan 8.230 nan 0.000 0.438 108 G N 1.821 110.434 108.800 -0.312 0.000 2.714 108 G HA2 0.590 4.550 3.960 0.000 0.000 0.292 108 G HA3 0.590 4.550 3.960 0.000 0.000 0.292 108 G C -1.219 173.835 174.900 0.257 0.000 1.308 108 G CA -0.406 44.654 45.100 -0.067 0.000 0.964 108 G HN 0.477 nan 8.290 nan 0.000 0.484 109 E N -0.510 119.860 120.200 0.282 0.000 2.179 109 E HA 0.329 4.679 4.350 0.000 0.000 0.275 109 E C 0.291 176.961 176.600 0.118 0.000 0.945 109 E CA -0.679 55.831 56.400 0.184 0.000 0.792 109 E CB 2.157 31.898 29.700 0.069 0.000 1.125 109 E HN 0.347 nan 8.360 nan 0.000 0.397 110 K N 2.363 122.743 120.400 -0.034 0.000 2.025 110 K HA 0.000 4.320 4.320 0.000 0.000 0.211 110 K C 0.822 177.367 176.600 -0.091 0.000 1.029 110 K CA 1.312 57.477 56.287 -0.204 0.000 0.948 110 K CB 0.031 32.410 32.500 -0.202 0.000 0.768 110 K HN 0.646 nan 8.250 nan 0.000 0.446 111 H N -3.309 115.712 119.070 -0.081 0.000 3.048 111 H HA 0.609 5.165 4.556 -0.000 0.000 0.296 111 H C -0.790 174.520 175.328 -0.030 0.000 1.508 111 H CA -0.791 55.221 56.048 -0.059 0.000 1.250 111 H CB 1.361 31.082 29.762 -0.068 0.000 1.896 111 H HN 0.331 nan 8.280 nan 0.000 0.604 112 G N -0.481 108.456 108.800 0.228 0.000 2.225 112 G HA2 0.474 4.434 3.960 0.000 0.000 0.184 112 G HA3 0.474 4.434 3.960 0.000 0.000 0.184 112 G C -1.123 173.836 174.900 0.099 0.000 2.549 112 G CA 0.011 45.194 45.100 0.138 0.000 0.925 112 G HN 0.782 nan 8.290 nan 0.000 0.550 113 K N 0.000 120.460 120.400 0.101 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.315 56.287 0.046 0.000 0.838 113 K CB 0.000 32.515 32.500 0.026 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543