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 43ca_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGPG LVAPSQSLSI TcTVSGISLS RYNVHWVRQS PGKGLEWLGM DATA SEQUENCE IWGGGSIEYN PALKSRLSIS KDNSKSQIFL KLQTDDSAMY YcVSYGYGGF DATA SEQUENCE SYWGQGTLVT VS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.922 176.000 -0.130 0.000 1.003 1 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 1 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 2 V N 3.366 123.159 119.914 -0.203 0.000 2.465 2 V HA 0.462 4.581 4.120 -0.001 0.000 0.279 2 V C -0.436 175.463 176.094 -0.325 0.000 1.045 2 V CA 0.034 62.084 62.300 -0.417 0.000 0.938 2 V CB 1.452 32.709 31.823 -0.942 0.000 0.986 2 V HN 0.206 nan 8.190 nan 0.000 0.467 3 Q N 4.092 123.720 119.800 -0.287 0.000 2.289 3 Q HA 0.518 4.858 4.340 -0.001 0.000 0.270 3 Q C -1.692 174.198 176.000 -0.182 0.000 1.038 3 Q CA -0.745 54.953 55.803 -0.175 0.000 0.812 3 Q CB 2.759 31.432 28.738 -0.109 0.000 1.300 3 Q HN 0.486 nan 8.270 nan 0.000 0.427 4 L N 2.239 123.382 121.223 -0.134 0.000 2.294 4 L HA 0.484 4.823 4.340 -0.001 0.000 0.283 4 L C -0.637 176.196 176.870 -0.062 0.000 1.015 4 L CA -0.520 54.236 54.840 -0.139 0.000 0.831 4 L CB 1.811 43.770 42.059 -0.165 0.000 1.217 4 L HN 0.324 nan 8.230 nan 0.000 0.420 5 V N 3.973 123.852 119.914 -0.059 0.000 2.407 5 V HA 0.475 4.595 4.120 -0.001 0.000 0.291 5 V C -0.196 175.908 176.094 0.016 0.000 1.018 5 V CA -0.805 61.492 62.300 -0.006 0.000 0.842 5 V CB 1.580 33.397 31.823 -0.010 0.000 0.996 5 V HN 0.706 nan 8.190 nan 0.000 0.426 6 E N 3.407 123.647 120.200 0.067 0.000 2.204 6 E HA 0.618 4.968 4.350 -0.001 0.000 0.276 6 E C -0.827 175.830 176.600 0.094 0.000 0.974 6 E CA -0.638 55.835 56.400 0.122 0.000 0.815 6 E CB 1.947 31.792 29.700 0.241 0.000 1.119 6 E HN 0.460 nan 8.360 nan 0.000 0.393 7 S N 0.904 116.659 115.700 0.092 0.000 2.532 7 S HA 0.890 5.359 4.470 -0.001 0.000 0.301 7 S C 0.010 174.630 174.600 0.034 0.000 1.083 7 S CA -0.491 57.742 58.200 0.055 0.000 1.025 7 S CB 1.914 65.145 63.200 0.053 0.000 1.056 7 S HN 0.828 nan 8.310 nan 0.000 0.494 8 G N 0.699 109.500 108.800 0.001 0.000 2.721 8 G HA2 0.666 4.626 3.960 -0.001 0.000 0.296 8 G HA3 0.666 4.626 3.960 -0.001 0.000 0.296 8 G C -2.353 172.520 174.900 -0.046 0.000 1.383 8 G CA -1.039 44.035 45.100 -0.045 0.000 0.788 8 G HN 0.525 nan 8.290 nan 0.000 0.500 9 P HA 0.199 nan 4.420 nan 0.000 0.235 9 P C 1.290 178.562 177.300 -0.047 0.000 1.177 9 P CA 1.458 64.523 63.100 -0.059 0.000 0.785 9 P CB 0.751 32.404 31.700 -0.078 0.000 0.885 10 G N 0.804 109.575 108.800 -0.049 0.000 2.650 10 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.264 10 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.264 10 G C -0.707 174.171 174.900 -0.035 0.000 1.263 10 G CA -0.037 45.044 45.100 -0.032 0.000 0.960 10 G HN 0.293 nan 8.290 nan 0.000 0.548 11 L N 0.446 121.653 121.223 -0.027 0.000 2.375 11 L HA 0.809 5.149 4.340 -0.001 0.000 0.271 11 L C 0.599 177.448 176.870 -0.034 0.000 1.107 11 L CA -0.400 54.425 54.840 -0.025 0.000 0.806 11 L CB 1.496 43.545 42.059 -0.016 0.000 1.146 11 L HN 0.927 nan 8.230 nan 0.000 0.447 12 V N 1.305 121.197 119.914 -0.036 0.000 2.891 12 V HA 0.792 4.911 4.120 -0.001 0.000 0.304 12 V C -0.519 175.555 176.094 -0.033 0.000 1.171 12 V CA -0.639 61.636 62.300 -0.042 0.000 0.943 12 V CB 2.060 33.846 31.823 -0.063 0.000 1.037 12 V HN 0.970 nan 8.190 nan 0.000 0.427 13 A N 7.649 130.451 122.820 -0.030 0.000 2.445 13 A HA 0.717 5.036 4.320 -0.001 0.000 0.242 13 A C -2.417 175.152 177.584 -0.025 0.000 1.075 13 A CA -0.854 51.169 52.037 -0.023 0.000 0.777 13 A CB -0.106 18.881 19.000 -0.021 0.000 1.013 13 A HN 0.719 nan 8.150 nan 0.000 0.493 14 P HA 0.002 nan 4.420 nan 0.000 0.273 14 P C 0.759 178.045 177.300 -0.022 0.000 1.258 14 P CA 1.187 64.276 63.100 -0.018 0.000 0.802 14 P CB 0.181 31.875 31.700 -0.011 0.000 1.040 15 S N -3.647 112.041 115.700 -0.021 0.000 3.256 15 S HA -0.296 4.174 4.470 -0.001 0.000 0.386 15 S C 0.424 175.006 174.600 -0.029 0.000 1.056 15 S CA 1.267 59.453 58.200 -0.023 0.000 1.087 15 S CB -1.969 61.221 63.200 -0.018 0.000 0.890 15 S HN 0.591 nan 8.310 nan 0.000 0.496 16 Q N 1.135 120.914 119.800 -0.035 0.000 2.364 16 Q HA 0.756 5.095 4.340 -0.001 0.000 0.204 16 Q C -0.192 175.777 176.000 -0.052 0.000 1.002 16 Q CA 0.013 55.791 55.803 -0.041 0.000 1.012 16 Q CB 1.663 30.375 28.738 -0.043 0.000 1.188 16 Q HN 0.701 nan 8.270 nan 0.000 0.522 17 S N 0.346 116.010 115.700 -0.060 0.000 2.502 17 S HA 0.628 5.097 4.470 -0.001 0.000 0.304 17 S C -1.053 173.489 174.600 -0.096 0.000 1.097 17 S CA -0.889 57.267 58.200 -0.074 0.000 1.045 17 S CB 1.117 64.277 63.200 -0.068 0.000 1.019 17 S HN 0.576 nan 8.310 nan 0.000 0.481 18 L N 1.980 123.128 121.223 -0.125 0.000 2.421 18 L HA 0.807 5.146 4.340 -0.001 0.000 0.263 18 L C -0.107 176.661 176.870 -0.170 0.000 1.122 18 L CA 0.488 55.223 54.840 -0.175 0.000 0.804 18 L CB 1.763 43.671 42.059 -0.252 0.000 1.150 18 L HN 0.929 nan 8.230 nan 0.000 0.457 19 S N 3.952 119.543 115.700 -0.181 0.000 2.599 19 S HA 0.612 5.081 4.470 -0.001 0.000 0.269 19 S C -1.137 173.382 174.600 -0.134 0.000 1.135 19 S CA -0.588 57.528 58.200 -0.140 0.000 1.027 19 S CB 0.144 63.291 63.200 -0.089 0.000 1.129 19 S HN 0.520 nan 8.310 nan 0.000 0.458 20 I N 3.147 123.616 120.570 -0.169 0.000 2.646 20 I HA 0.510 4.679 4.170 -0.001 0.000 0.299 20 I C -0.306 175.845 176.117 0.056 0.000 1.036 20 I CA -0.721 60.503 61.300 -0.127 0.000 1.074 20 I CB 2.692 40.495 38.000 -0.328 0.000 1.258 20 I HN 0.436 nan 8.210 nan 0.000 0.430 21 T N 3.067 117.720 114.554 0.165 0.000 2.824 21 T HA 0.214 4.563 4.350 -0.001 0.000 0.282 21 T C -0.893 173.929 174.700 0.203 0.000 0.993 21 T CA -0.373 61.849 62.100 0.204 0.000 0.967 21 T CB 1.381 70.365 68.868 0.194 0.000 0.960 21 T HN 0.637 nan 8.240 nan 0.000 0.441 22 c N 4.603 123.280 118.600 0.129 0.000 2.223 22 c HA 0.547 5.116 4.570 -0.001 0.000 0.324 22 c C 0.518 174.511 174.090 -0.161 0.000 1.196 22 c CA -0.319 55.986 56.329 -0.040 0.000 1.628 22 c CB -1.549 40.761 42.510 -0.334 0.000 2.229 22 c HN 0.916 nan 8.230 nan 0.000 0.486 23 T N 6.180 120.671 114.554 -0.105 0.000 2.727 23 T HA 0.377 4.727 4.350 -0.001 0.000 0.298 23 T C 0.072 174.690 174.700 -0.136 0.000 0.942 23 T CA -0.144 61.890 62.100 -0.110 0.000 0.997 23 T CB 0.574 69.409 68.868 -0.055 0.000 0.917 23 T HN 0.573 nan 8.240 nan 0.000 0.487 24 V N 3.790 123.604 119.914 -0.166 0.000 2.612 24 V HA 0.783 4.903 4.120 -0.001 0.000 0.301 24 V C 0.250 176.239 176.094 -0.175 0.000 1.046 24 V CA -0.726 61.455 62.300 -0.198 0.000 0.946 24 V CB 1.715 33.398 31.823 -0.235 0.000 1.003 24 V HN 1.035 nan 8.190 nan 0.000 0.459 25 S N 1.422 116.998 115.700 -0.207 0.000 2.556 25 S HA 0.788 5.257 4.470 -0.001 0.000 0.271 25 S C 0.389 174.847 174.600 -0.238 0.000 1.135 25 S CA 0.152 58.245 58.200 -0.178 0.000 0.858 25 S CB 1.858 64.978 63.200 -0.134 0.000 1.114 25 S HN 2.118 nan 8.310 nan 0.000 0.468 26 G N 1.018 109.701 108.800 -0.195 0.000 2.241 26 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.244 26 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.244 26 G C 0.009 174.766 174.900 -0.237 0.000 0.998 26 G CA 0.323 45.295 45.100 -0.214 0.000 0.621 26 G HN 1.857 nan 8.290 nan 0.000 0.519 27 I N -2.338 118.064 120.570 -0.280 0.000 3.174 27 I HA 0.851 5.021 4.170 -0.001 0.000 0.313 27 I C -0.233 175.793 176.117 -0.152 0.000 1.155 27 I CA -0.821 60.320 61.300 -0.266 0.000 0.977 27 I CB 2.052 39.692 38.000 -0.600 0.000 1.248 27 I HN 0.187 nan 8.210 nan 0.000 0.453 28 S N 2.047 117.724 115.700 -0.038 0.000 2.442 28 S HA 0.492 4.962 4.470 -0.001 0.000 0.297 28 S C 0.662 175.305 174.600 0.071 0.000 1.131 28 S CA -0.784 57.429 58.200 0.022 0.000 1.092 28 S CB 0.871 64.112 63.200 0.068 0.000 0.998 28 S HN 0.702 nan 8.310 nan 0.000 0.478 29 L N 4.138 125.378 121.223 0.029 0.000 2.456 29 L HA -0.012 4.327 4.340 -0.001 0.000 0.224 29 L C 2.176 179.105 176.870 0.099 0.000 1.148 29 L CA 0.513 55.382 54.840 0.049 0.000 0.825 29 L CB -0.411 41.647 42.059 -0.002 0.000 0.937 29 L HN 0.619 nan 8.230 nan 0.000 0.450 30 S N -0.338 115.423 115.700 0.102 0.000 2.489 30 S HA 0.009 4.479 4.470 -0.001 0.000 0.228 30 S C 1.734 176.412 174.600 0.129 0.000 0.995 30 S CA 0.724 58.987 58.200 0.104 0.000 0.934 30 S CB 0.027 63.277 63.200 0.082 0.000 0.771 30 S HN 0.452 nan 8.310 nan 0.000 0.522 31 R N -0.776 119.827 120.500 0.172 0.000 2.437 31 R HA 0.273 4.612 4.340 -0.001 0.000 0.257 31 R C -0.889 175.450 176.300 0.065 0.000 0.927 31 R CA 0.107 56.294 56.100 0.145 0.000 1.078 31 R CB 0.490 30.890 30.300 0.166 0.000 1.161 31 R HN 0.280 nan 8.270 nan 0.000 0.529 32 Y N 0.300 120.626 120.300 0.044 0.000 2.462 32 Y HA 0.315 4.864 4.550 -0.001 0.000 0.346 32 Y C -0.247 175.652 175.900 -0.003 0.000 0.976 32 Y CA -1.314 56.788 58.100 0.003 0.000 1.044 32 Y CB 1.537 39.968 38.460 -0.048 0.000 1.230 32 Y HN -0.148 nan 8.280 nan 0.000 0.455 33 N N 1.634 120.395 118.700 0.102 0.000 2.455 33 N HA 0.414 5.154 4.740 -0.001 0.000 0.280 33 N C -1.247 174.290 175.510 0.046 0.000 1.055 33 N CA -0.348 52.696 53.050 -0.009 0.000 0.961 33 N CB 1.939 40.301 38.487 -0.209 0.000 1.121 33 N HN 0.243 nan 8.380 nan 0.000 0.476 34 V N 3.131 123.000 119.914 -0.075 0.000 2.384 34 V HA 0.279 4.399 4.120 -0.001 0.000 0.287 34 V C 0.175 176.143 176.094 -0.210 0.000 1.020 34 V CA -0.676 61.536 62.300 -0.146 0.000 0.850 34 V CB 0.788 32.432 31.823 -0.298 0.000 0.987 34 V HN 0.597 nan 8.190 nan 0.000 0.436 35 H N 2.345 121.202 119.070 -0.354 0.000 2.525 35 H HA 0.405 4.961 4.556 -0.001 0.000 0.340 35 H C -1.403 173.621 175.328 -0.508 0.000 1.168 35 H CA -0.643 55.217 56.048 -0.313 0.000 1.247 35 H CB 2.079 31.811 29.762 -0.050 0.000 1.568 35 H HN 0.572 nan 8.280 nan 0.000 0.536 36 W N 1.354 122.497 121.300 -0.262 0.000 2.600 36 W HA 0.457 5.117 4.660 -0.001 0.000 0.325 36 W C -1.013 175.344 176.519 -0.270 0.000 1.034 36 W CA -0.471 56.738 57.345 -0.227 0.000 1.226 36 W CB 1.701 31.041 29.460 -0.200 0.000 1.379 36 W HN 0.150 nan 8.180 nan 0.000 0.466 37 V N 4.186 124.186 119.914 0.144 0.000 2.876 37 V HA 0.620 4.740 4.120 -0.001 0.000 0.312 37 V C -0.436 175.736 176.094 0.129 0.000 1.085 37 V CA -1.270 61.095 62.300 0.108 0.000 0.945 37 V CB 2.265 34.139 31.823 0.085 0.000 1.017 37 V HN 0.587 nan 8.190 nan 0.000 0.428 38 R N 2.882 123.383 120.500 0.002 0.000 2.795 38 R HA 0.839 5.178 4.340 -0.001 0.000 0.275 38 R C -1.183 175.123 176.300 0.011 0.000 0.981 38 R CA -0.861 55.102 56.100 -0.229 0.000 0.917 38 R CB 2.473 32.274 30.300 -0.831 0.000 1.202 38 R HN 0.661 nan 8.270 nan 0.000 0.469 39 Q N 1.532 121.355 119.800 0.039 0.000 2.359 39 Q HA 0.485 4.824 4.340 -0.001 0.000 0.274 39 Q C -1.706 174.323 176.000 0.049 0.000 1.074 39 Q CA -0.682 55.191 55.803 0.116 0.000 0.810 39 Q CB 2.468 31.370 28.738 0.274 0.000 1.342 39 Q HN 0.931 nan 8.270 nan 0.000 0.427 40 S N 1.649 117.379 115.700 0.050 0.000 2.556 40 S HA 0.508 4.977 4.470 -0.001 0.000 0.271 40 S C -2.530 172.095 174.600 0.043 0.000 1.135 40 S CA -1.060 57.163 58.200 0.040 0.000 0.858 40 S CB 1.739 64.957 63.200 0.030 0.000 1.114 40 S HN 0.512 nan 8.310 nan 0.000 0.468 41 P HA 0.042 nan 4.420 nan 0.000 0.215 41 P C 1.704 179.022 177.300 0.030 0.000 1.157 41 P CA 1.839 64.959 63.100 0.032 0.000 0.868 41 P CB -0.315 31.401 31.700 0.027 0.000 0.788 42 G N -0.071 108.746 108.800 0.029 0.000 2.414 42 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.215 42 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.215 42 G C 1.478 176.397 174.900 0.031 0.000 1.188 42 G CA 0.595 45.712 45.100 0.028 0.000 0.783 42 G HN 0.248 nan 8.290 nan 0.000 0.537 43 K N 0.093 120.514 120.400 0.035 0.000 2.366 43 K HA 0.265 4.584 4.320 -0.001 0.000 0.198 43 K C 1.491 178.119 176.600 0.047 0.000 1.044 43 K CA 0.360 56.671 56.287 0.040 0.000 0.973 43 K CB 0.068 32.591 32.500 0.039 0.000 0.767 43 K HN 0.460 nan 8.250 nan 0.000 0.475 44 G N 1.207 110.036 108.800 0.048 0.000 2.584 44 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.229 44 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.229 44 G C -0.809 174.137 174.900 0.077 0.000 1.320 44 G CA -0.745 44.389 45.100 0.057 0.000 0.891 44 G HN 0.104 nan 8.290 nan 0.000 0.573 45 L N 1.054 122.336 121.223 0.098 0.000 2.309 45 L HA 0.651 4.990 4.340 -0.001 0.000 0.282 45 L C 0.355 177.315 176.870 0.150 0.000 1.036 45 L CA -0.393 54.533 54.840 0.144 0.000 0.806 45 L CB 1.513 43.677 42.059 0.174 0.000 1.220 45 L HN 0.641 nan 8.230 nan 0.000 0.429 46 E N 1.983 122.278 120.200 0.158 0.000 2.272 46 E HA 0.162 4.511 4.350 -0.001 0.000 0.269 46 E C -1.768 174.970 176.600 0.231 0.000 0.877 46 E CA -0.743 55.762 56.400 0.175 0.000 0.755 46 E CB 2.334 32.100 29.700 0.110 0.000 1.192 46 E HN 0.418 nan 8.360 nan 0.000 0.422 47 W N 4.991 126.349 121.300 0.097 0.000 2.322 47 W HA 0.265 4.925 4.660 -0.001 0.000 0.307 47 W C -0.275 176.314 176.519 0.116 0.000 1.220 47 W CA -0.195 57.217 57.345 0.112 0.000 1.210 47 W CB 0.490 30.012 29.460 0.104 0.000 1.223 47 W HN 0.606 nan 8.180 nan 0.000 0.511 48 L N 4.890 125.864 121.223 -0.414 0.000 2.265 48 L HA 0.526 4.865 4.340 -0.001 0.000 0.195 48 L C 1.305 177.741 176.870 -0.724 0.000 1.083 48 L CA 0.651 55.293 54.840 -0.329 0.000 0.798 48 L CB -0.774 41.206 42.059 -0.131 0.000 0.989 48 L HN 0.584 nan 8.230 nan 0.000 0.472 49 G N -0.589 107.499 108.800 -1.186 0.000 2.634 49 G HA2 0.606 4.566 3.960 -0.001 0.000 0.309 49 G HA3 0.606 4.566 3.960 -0.001 0.000 0.309 49 G C -1.503 172.791 174.900 -1.010 0.000 1.299 49 G CA -0.286 44.087 45.100 -1.211 0.000 0.798 49 G HN 0.029 nan 8.290 nan 0.000 0.490 50 M N -1.270 118.017 119.600 -0.521 0.000 2.732 50 M HA 0.790 5.269 4.480 -0.001 0.000 0.272 50 M C -2.280 173.842 176.300 -0.296 0.000 1.203 50 M CA -0.951 54.096 55.300 -0.421 0.000 0.841 50 M CB 2.359 34.608 32.600 -0.584 0.000 1.685 50 M HN 0.723 nan 8.290 nan 0.000 0.492 51 I N 2.108 122.512 120.570 -0.277 0.000 2.500 51 I HA 0.526 4.696 4.170 -0.001 0.000 0.286 51 I C -1.588 174.476 176.117 -0.088 0.000 1.063 51 I CA -0.235 61.005 61.300 -0.099 0.000 1.062 51 I CB 1.281 39.268 38.000 -0.023 0.000 1.223 51 I HN 0.901 nan 8.210 nan 0.000 0.435 52 W N 5.078 126.362 121.300 -0.028 0.000 2.079 52 W HA 0.345 5.005 4.660 -0.001 0.000 0.354 52 W C 1.705 178.235 176.519 0.019 0.000 1.302 52 W CA 0.629 57.975 57.345 0.001 0.000 1.281 52 W CB 0.333 29.797 29.460 0.007 0.000 1.165 52 W HN 0.652 nan 8.180 nan 0.000 0.603 53 G N 0.717 109.714 108.800 0.327 0.000 2.476 53 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 53 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 53 G C 1.284 176.289 174.900 0.174 0.000 1.164 53 G CA 0.882 46.106 45.100 0.206 0.000 0.768 53 G HN 0.762 nan 8.290 nan 0.000 0.560 54 G N -0.342 108.568 108.800 0.184 0.000 3.414 54 G HA2 0.424 4.384 3.960 -0.001 0.000 0.258 54 G HA3 0.424 4.384 3.960 -0.001 0.000 0.258 54 G C 1.288 176.253 174.900 0.108 0.000 1.348 54 G CA 0.394 45.559 45.100 0.108 0.000 1.319 54 G HN 1.320 nan 8.290 nan 0.000 0.555 55 G N -0.033 108.851 108.800 0.140 0.000 2.270 55 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.268 55 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.268 55 G C 0.884 175.871 174.900 0.146 0.000 0.982 55 G CA 0.584 45.760 45.100 0.127 0.000 0.628 55 G HN 0.807 nan 8.290 nan 0.000 0.544 56 S N 0.330 116.135 115.700 0.174 0.000 2.568 56 S HA 0.541 5.010 4.470 -0.001 0.000 0.282 56 S C 0.424 175.208 174.600 0.306 0.000 1.338 56 S CA 0.249 58.556 58.200 0.179 0.000 1.045 56 S CB 1.083 64.295 63.200 0.020 0.000 0.873 56 S HN 0.464 nan 8.310 nan 0.000 0.516 57 I N 1.883 122.567 120.570 0.189 0.000 2.545 57 I HA 0.460 4.629 4.170 -0.001 0.000 0.292 57 I C -0.095 176.034 176.117 0.021 0.000 1.040 57 I CA -0.506 60.827 61.300 0.055 0.000 1.068 57 I CB 2.008 39.981 38.000 -0.044 0.000 1.251 57 I HN 0.555 nan 8.210 nan 0.000 0.424 58 E N 4.183 124.334 120.200 -0.082 0.000 2.343 58 E HA 0.602 4.951 4.350 -0.001 0.000 0.270 58 E C -1.824 174.652 176.600 -0.207 0.000 0.895 58 E CA -0.817 55.618 56.400 0.057 0.000 0.767 58 E CB 3.036 32.944 29.700 0.348 0.000 1.248 58 E HN 0.341 nan 8.360 nan 0.000 0.440 59 Y N -0.003 120.439 120.300 0.238 0.000 2.605 59 Y HA 0.222 4.771 4.550 -0.001 0.000 0.343 59 Y C 0.203 176.288 175.900 0.308 0.000 1.036 59 Y CA -1.085 57.090 58.100 0.124 0.000 1.065 59 Y CB 1.380 39.888 38.460 0.080 0.000 1.288 59 Y HN 0.394 nan 8.280 nan 0.000 0.481 60 N N 4.059 122.995 118.700 0.394 0.000 2.420 60 N HA 0.069 4.809 4.740 -0.001 0.000 0.262 60 N C -1.843 173.839 175.510 0.288 0.000 1.144 60 N CA -1.416 51.887 53.050 0.421 0.000 0.952 60 N CB 1.262 39.930 38.487 0.301 0.000 1.081 60 N HN 0.362 nan 8.380 nan 0.000 0.480 61 P HA -0.187 nan 4.420 nan 0.000 0.216 61 P C 0.807 178.174 177.300 0.112 0.000 1.153 61 P CA 1.344 64.542 63.100 0.164 0.000 0.858 61 P CB 0.091 31.873 31.700 0.136 0.000 0.789 62 A N -1.064 121.825 122.820 0.115 0.000 2.172 62 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 62 A C 2.144 179.768 177.584 0.066 0.000 1.154 62 A CA 1.088 53.175 52.037 0.082 0.000 0.701 62 A CB -1.117 17.934 19.000 0.086 0.000 0.789 62 A HN 0.232 nan 8.150 nan 0.000 0.465 63 L N -2.447 118.823 121.223 0.077 0.000 2.920 63 L HA 0.174 4.513 4.340 -0.001 0.000 0.257 63 L C 1.881 178.747 176.870 -0.006 0.000 1.150 63 L CA 0.120 54.987 54.840 0.045 0.000 0.959 63 L CB 0.044 42.143 42.059 0.067 0.000 1.321 63 L HN 0.264 nan 8.230 nan 0.000 0.555 64 K N 0.930 121.319 120.400 -0.019 0.000 2.107 64 K HA -0.241 4.079 4.320 -0.001 0.000 0.211 64 K C 2.051 178.505 176.600 -0.242 0.000 1.049 64 K CA 2.103 58.272 56.287 -0.197 0.000 0.927 64 K CB 0.027 32.453 32.500 -0.123 0.000 0.714 64 K HN 0.249 nan 8.250 nan 0.000 0.452 65 S N 0.618 116.246 115.700 -0.121 0.000 2.380 65 S HA -0.208 4.261 4.470 -0.001 0.000 0.229 65 S C 1.653 176.190 174.600 -0.106 0.000 1.043 65 S CA 1.954 60.094 58.200 -0.099 0.000 1.038 65 S CB -0.312 62.857 63.200 -0.051 0.000 0.872 65 S HN 0.467 nan 8.310 nan 0.000 0.456 66 R N -0.081 120.363 120.500 -0.094 0.000 2.308 66 R HA 0.393 4.732 4.340 -0.001 0.000 0.202 66 R C 0.192 176.436 176.300 -0.093 0.000 0.898 66 R CA -0.022 56.031 56.100 -0.079 0.000 1.046 66 R CB -0.010 30.262 30.300 -0.047 0.000 1.026 66 R HN 0.265 nan 8.270 nan 0.000 0.512 67 L N 0.130 121.277 121.223 -0.127 0.000 2.431 67 L HA 0.438 4.777 4.340 -0.001 0.000 0.260 67 L C 0.144 176.943 176.870 -0.118 0.000 1.098 67 L CA -0.752 54.037 54.840 -0.086 0.000 0.800 67 L CB 1.612 43.687 42.059 0.027 0.000 1.210 67 L HN -0.068 nan 8.230 nan 0.000 0.465 68 S N 1.330 117.076 115.700 0.076 0.000 2.550 68 S HA 0.534 5.003 4.470 -0.001 0.000 0.274 68 S C -1.161 173.573 174.600 0.223 0.000 1.110 68 S CA -0.540 57.759 58.200 0.164 0.000 1.013 68 S CB 0.456 63.677 63.200 0.035 0.000 1.152 68 S HN 0.433 nan 8.310 nan 0.000 0.450 69 I N 4.004 124.775 120.570 0.335 0.000 2.493 69 I HA 0.728 4.898 4.170 -0.001 0.000 0.298 69 I C 0.134 176.376 176.117 0.208 0.000 0.998 69 I CA -0.437 60.984 61.300 0.202 0.000 1.137 69 I CB 2.284 40.327 38.000 0.072 0.000 1.310 69 I HN 0.780 nan 8.210 nan 0.000 0.445 70 S N 4.271 120.131 115.700 0.267 0.000 2.643 70 S HA 0.725 5.194 4.470 -0.001 0.000 0.270 70 S C -1.168 173.628 174.600 0.326 0.000 1.166 70 S CA -1.017 57.345 58.200 0.270 0.000 0.815 70 S CB 2.452 65.807 63.200 0.258 0.000 1.139 70 S HN 0.741 nan 8.310 nan 0.000 0.472 71 K N -0.569 119.995 120.400 0.274 0.000 2.469 71 K HA 0.771 5.090 4.320 -0.001 0.000 0.268 71 K C -2.186 174.562 176.600 0.246 0.000 1.027 71 K CA -0.768 55.630 56.287 0.184 0.000 0.893 71 K CB 1.821 34.355 32.500 0.058 0.000 1.460 71 K HN 0.518 nan 8.250 nan 0.000 0.449 72 D N 0.311 120.808 120.400 0.162 0.000 2.330 72 D HA 0.246 4.885 4.640 -0.001 0.000 0.249 72 D C -0.344 176.000 176.300 0.072 0.000 1.306 72 D CA -0.449 53.653 54.000 0.171 0.000 0.956 72 D CB 0.733 41.708 40.800 0.291 0.000 1.261 72 D HN 0.625 nan 8.370 nan 0.000 0.544 73 N N 0.887 119.621 118.700 0.058 0.000 2.137 73 N HA -0.188 4.552 4.740 -0.001 0.000 0.190 73 N C 1.697 177.222 175.510 0.025 0.000 1.017 73 N CA 1.628 54.698 53.050 0.032 0.000 0.859 73 N CB 0.087 38.599 38.487 0.041 0.000 1.002 73 N HN 0.560 nan 8.380 nan 0.000 0.428 74 S N 0.283 116.006 115.700 0.038 0.000 2.382 74 S HA -0.030 4.440 4.470 -0.001 0.000 0.228 74 S C 1.606 176.221 174.600 0.024 0.000 1.027 74 S CA 0.883 59.101 58.200 0.030 0.000 0.991 74 S CB -0.070 63.152 63.200 0.037 0.000 0.823 74 S HN 0.250 nan 8.310 nan 0.000 0.469 75 K N 0.560 120.981 120.400 0.035 0.000 2.358 75 K HA 0.306 4.625 4.320 -0.001 0.000 0.197 75 K C -0.116 176.476 176.600 -0.012 0.000 1.025 75 K CA 0.275 56.578 56.287 0.027 0.000 1.104 75 K CB 0.268 32.810 32.500 0.070 0.000 0.855 75 K HN 0.262 nan 8.250 nan 0.000 0.531 76 S N 1.988 117.670 115.700 -0.030 0.000 3.631 76 S HA -0.172 4.297 4.470 -0.001 0.000 0.366 76 S C -0.566 173.955 174.600 -0.132 0.000 0.993 76 S CA 0.805 58.959 58.200 -0.077 0.000 1.167 76 S CB -1.016 62.133 63.200 -0.084 0.000 0.909 76 S HN 0.416 nan 8.310 nan 0.000 0.478 77 Q N -0.841 118.857 119.800 -0.170 0.000 2.387 77 Q HA 0.799 5.139 4.340 -0.001 0.000 0.273 77 Q C -0.632 175.035 176.000 -0.555 0.000 1.089 77 Q CA -0.846 54.745 55.803 -0.353 0.000 0.824 77 Q CB 1.705 30.230 28.738 -0.356 0.000 1.367 77 Q HN 0.373 nan 8.270 nan 0.000 0.443 78 I N 0.935 121.116 120.570 -0.649 0.000 2.689 78 I HA 0.480 4.650 4.170 -0.001 0.000 0.299 78 I C -1.163 174.678 176.117 -0.460 0.000 1.059 78 I CA -0.387 60.639 61.300 -0.457 0.000 1.055 78 I CB 1.450 39.301 38.000 -0.248 0.000 1.243 78 I HN 0.424 nan 8.210 nan 0.000 0.425 79 F N 5.258 125.404 119.950 0.326 0.000 2.577 79 F HA 0.786 5.313 4.527 -0.001 0.000 0.318 79 F C -0.665 175.192 175.800 0.095 0.000 1.065 79 F CA -0.951 57.183 58.000 0.223 0.000 0.929 79 F CB 1.774 40.825 39.000 0.085 0.000 1.237 79 F HN 0.150 nan 8.300 nan 0.000 0.468 80 L N 2.328 123.504 121.223 -0.078 0.000 2.431 80 L HA 0.636 4.976 4.340 -0.001 0.000 0.266 80 L C -1.492 175.225 176.870 -0.255 0.000 0.978 80 L CA -0.485 54.097 54.840 -0.430 0.000 0.822 80 L CB 1.993 43.272 42.059 -1.300 0.000 1.310 80 L HN 0.598 nan 8.230 nan 0.000 0.409 81 K N 5.703 126.004 120.400 -0.165 0.000 2.426 81 K HA 0.836 5.155 4.320 -0.001 0.000 0.251 81 K C -1.771 174.754 176.600 -0.125 0.000 0.941 81 K CA -0.808 55.399 56.287 -0.132 0.000 0.808 81 K CB 2.777 35.231 32.500 -0.076 0.000 1.265 81 K HN 0.535 nan 8.250 nan 0.000 0.432 82 L N 2.206 123.411 121.223 -0.031 0.000 2.643 82 L HA 0.202 4.542 4.340 -0.001 0.000 0.257 82 L C -1.255 175.607 176.870 -0.013 0.000 0.922 82 L CA -0.767 54.057 54.840 -0.026 0.000 0.909 82 L CB 2.474 44.507 42.059 -0.042 0.000 1.424 82 L HN 0.710 nan 8.230 nan 0.000 0.422 83 Q N -0.325 119.474 119.800 -0.001 0.000 2.433 83 Q HA 0.401 4.740 4.340 -0.001 0.000 0.279 83 Q C 0.450 176.456 176.000 0.011 0.000 1.105 83 Q CA -0.393 55.412 55.803 0.004 0.000 0.815 83 Q CB 2.135 30.878 28.738 0.008 0.000 1.403 83 Q HN 0.717 nan 8.270 nan 0.000 0.435 84 T N -2.669 111.891 114.554 0.010 0.000 2.869 84 T HA -0.219 4.131 4.350 -0.001 0.000 0.270 84 T C 1.106 175.821 174.700 0.025 0.000 1.082 84 T CA 1.782 63.891 62.100 0.015 0.000 1.123 84 T CB -0.226 68.648 68.868 0.012 0.000 0.856 84 T HN 0.651 nan 8.240 nan 0.000 0.499 85 D N 1.670 122.086 120.400 0.027 0.000 2.263 85 D HA -0.078 4.562 4.640 -0.001 0.000 0.208 85 D C 1.316 177.647 176.300 0.051 0.000 0.971 85 D CA 0.674 54.695 54.000 0.034 0.000 0.867 85 D CB -0.438 40.380 40.800 0.030 0.000 0.929 85 D HN 0.424 nan 8.370 nan 0.000 0.492 86 D N -0.330 120.106 120.400 0.060 0.000 2.340 86 D HA 0.027 4.666 4.640 -0.001 0.000 0.220 86 D C 0.035 176.427 176.300 0.154 0.000 1.039 86 D CA 0.131 54.194 54.000 0.105 0.000 0.866 86 D CB 0.133 40.988 40.800 0.092 0.000 0.913 86 D HN 0.008 nan 8.370 nan 0.000 0.523 87 S N 0.601 116.364 115.700 0.105 0.000 2.549 87 S HA 0.479 4.949 4.470 -0.001 0.000 0.283 87 S C 0.374 175.061 174.600 0.145 0.000 1.320 87 S CA -0.271 58.000 58.200 0.117 0.000 1.058 87 S CB 1.361 64.600 63.200 0.065 0.000 0.882 87 S HN 0.372 nan 8.310 nan 0.000 0.498 88 A N 2.380 125.326 122.820 0.210 0.000 2.490 88 A HA 0.605 4.925 4.320 -0.001 0.000 0.292 88 A C -1.322 176.336 177.584 0.123 0.000 1.047 88 A CA -0.884 51.211 52.037 0.097 0.000 0.632 88 A CB 0.596 19.552 19.000 -0.074 0.000 1.323 88 A HN 0.648 nan 8.150 nan 0.000 0.448 89 M N 1.255 120.834 119.600 -0.035 0.000 2.084 89 M HA 0.636 5.116 4.480 -0.001 0.000 0.351 89 M C -1.858 174.272 176.300 -0.283 0.000 1.240 89 M CA -0.141 55.078 55.300 -0.135 0.000 1.083 89 M CB -0.323 32.130 32.600 -0.246 0.000 1.593 89 M HN 0.450 nan 8.290 nan 0.000 0.463 90 Y N 5.304 125.471 120.300 -0.221 0.000 2.326 90 Y HA 0.479 5.029 4.550 -0.001 0.000 0.337 90 Y C -1.148 174.743 175.900 -0.014 0.000 1.023 90 Y CA -0.054 58.014 58.100 -0.054 0.000 1.143 90 Y CB 0.617 39.068 38.460 -0.014 0.000 1.183 90 Y HN 0.557 nan 8.280 nan 0.000 0.485 91 Y N 1.431 121.913 120.300 0.303 0.000 2.485 91 Y HA 0.560 5.110 4.550 -0.001 0.000 0.345 91 Y C -0.173 175.698 175.900 -0.049 0.000 0.998 91 Y CA -1.612 56.579 58.100 0.153 0.000 1.059 91 Y CB 1.494 39.999 38.460 0.075 0.000 1.234 91 Y HN 0.673 nan 8.280 nan 0.000 0.461 92 c N 1.151 119.630 118.600 -0.202 0.000 2.382 92 c HA 0.976 5.545 4.570 -0.001 0.000 0.327 92 c C -0.635 173.067 174.090 -0.648 0.000 1.250 92 c CA -1.076 54.794 56.329 -0.766 0.000 1.707 92 c CB -0.075 41.725 42.510 -1.183 0.000 2.272 92 c HN 0.564 nan 8.230 nan 0.000 0.506 93 V N 3.557 123.054 119.914 -0.695 0.000 2.709 93 V HA 0.772 4.891 4.120 -0.001 0.000 0.308 93 V C 0.168 175.945 176.094 -0.528 0.000 1.062 93 V CA -0.162 61.694 62.300 -0.740 0.000 0.901 93 V CB 1.745 32.914 31.823 -1.090 0.000 1.003 93 V HN 1.138 nan 8.190 nan 0.000 0.425 94 S N 3.049 118.441 115.700 -0.513 0.000 2.568 94 S HA 0.899 5.368 4.470 -0.001 0.000 0.302 94 S C -1.428 172.862 174.600 -0.516 0.000 1.082 94 S CA -0.710 57.315 58.200 -0.292 0.000 1.009 94 S CB 1.690 64.805 63.200 -0.142 0.000 1.069 94 S HN 0.537 nan 8.310 nan 0.000 0.500 95 Y N -0.424 119.782 120.300 -0.156 0.000 2.433 95 Y HA 0.760 5.309 4.550 -0.001 0.000 0.337 95 Y C 0.543 176.020 175.900 -0.705 0.000 1.026 95 Y CA -0.397 57.327 58.100 -0.627 0.000 1.037 95 Y CB 2.432 40.423 38.460 -0.782 0.000 1.245 95 Y HN 1.281 nan 8.280 nan 0.000 0.443 96 G N 0.737 108.909 108.800 -1.046 0.000 2.441 96 G HA2 0.454 4.413 3.960 -0.001 0.000 0.294 96 G HA3 0.454 4.413 3.960 -0.001 0.000 0.294 96 G C -2.434 171.938 174.900 -0.880 0.000 1.393 96 G CA -0.915 43.443 45.100 -1.237 0.000 0.796 96 G HN 0.324 nan 8.290 nan 0.000 0.494 97 Y N -0.536 119.578 120.300 -0.310 0.000 2.496 97 Y HA 0.559 5.109 4.550 -0.001 0.000 0.331 97 Y C 1.328 177.252 175.900 0.041 0.000 1.140 97 Y CA 0.690 58.799 58.100 0.015 0.000 1.166 97 Y CB 2.211 40.711 38.460 0.065 0.000 1.249 97 Y HN 1.589 nan 8.280 nan 0.000 0.479 98 G N 0.071 109.049 108.800 0.296 0.000 2.213 98 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.236 98 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.236 98 G C 0.921 175.978 174.900 0.262 0.000 0.991 98 G CA 0.312 45.557 45.100 0.241 0.000 0.629 98 G HN 1.162 nan 8.290 nan 0.000 0.517 99 G N -0.255 108.760 108.800 0.358 0.000 2.664 99 G HA2 0.357 4.317 3.960 -0.001 0.000 0.216 99 G HA3 0.357 4.317 3.960 -0.001 0.000 0.216 99 G C 1.324 176.380 174.900 0.259 0.000 1.243 99 G CA 1.320 46.630 45.100 0.350 0.000 0.859 99 G HN 0.660 nan 8.290 nan 0.000 0.574 100 F N 1.519 121.344 119.950 -0.208 0.000 2.500 100 F HA 0.366 4.893 4.527 -0.000 0.000 0.285 100 F C 0.950 176.651 175.800 -0.166 0.000 1.088 100 F CA 0.541 58.447 58.000 -0.156 0.000 1.432 100 F CB 0.437 39.351 39.000 -0.143 0.000 1.131 100 F HN 0.263 nan 8.300 nan 0.000 0.582 101 S N -1.172 114.267 115.700 -0.436 0.000 2.595 101 S HA 0.635 5.105 4.470 -0.001 0.000 0.281 101 S C -1.703 172.404 174.600 -0.822 0.000 1.117 101 S CA -0.418 57.392 58.200 -0.651 0.000 0.873 101 S CB 1.784 64.511 63.200 -0.789 0.000 1.108 101 S HN 0.083 nan 8.310 nan 0.000 0.477 102 Y N 0.336 120.436 120.300 -0.333 0.000 2.386 102 Y HA 0.508 5.057 4.550 -0.001 0.000 0.334 102 Y C -0.765 174.998 175.900 -0.228 0.000 1.002 102 Y CA -0.784 57.187 58.100 -0.216 0.000 1.068 102 Y CB 1.262 39.582 38.460 -0.234 0.000 1.203 102 Y HN 0.793 nan 8.280 nan 0.000 0.443 103 W N 4.090 125.285 121.300 -0.175 0.000 2.433 103 W HA 0.587 5.246 4.660 -0.001 0.000 0.315 103 W C 0.247 176.693 176.519 -0.122 0.000 1.087 103 W CA -0.706 56.507 57.345 -0.220 0.000 1.205 103 W CB 1.765 31.060 29.460 -0.276 0.000 1.288 103 W HN 0.755 nan 8.180 nan 0.000 0.504 104 G N 2.581 111.403 108.800 0.037 0.000 2.583 104 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.275 104 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.275 104 G C 0.357 175.474 174.900 0.361 0.000 1.342 104 G CA -0.132 45.057 45.100 0.148 0.000 1.030 104 G HN 0.662 nan 8.290 nan 0.000 0.520 105 Q N -0.681 119.292 119.800 0.289 0.000 2.331 105 Q HA 0.311 4.650 4.340 -0.001 0.000 0.203 105 Q C 1.196 177.440 176.000 0.407 0.000 0.944 105 Q CA 0.534 56.519 55.803 0.303 0.000 0.892 105 Q CB 0.256 29.090 28.738 0.160 0.000 0.983 105 Q HN 1.055 nan 8.270 nan 0.000 0.482 106 G N 0.553 109.568 108.800 0.357 0.000 2.705 106 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.686 106 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.686 106 G C -0.751 174.132 174.900 -0.028 0.000 1.285 106 G CA -0.279 44.774 45.100 -0.080 0.000 0.800 106 G HN 0.044 nan 8.290 nan 0.000 0.611 107 T N 0.715 115.240 114.554 -0.047 0.000 2.879 107 T HA 0.561 4.910 4.350 -0.001 0.000 0.290 107 T C -0.293 174.413 174.700 0.010 0.000 0.993 107 T CA -0.422 61.684 62.100 0.011 0.000 0.975 107 T CB 1.138 70.034 68.868 0.047 0.000 0.981 107 T HN 1.396 nan 8.240 nan 0.000 0.439 108 L N 6.226 127.451 121.223 0.004 0.000 2.331 108 L HA 0.681 5.021 4.340 -0.001 0.000 0.278 108 L C -0.828 176.056 176.870 0.023 0.000 1.106 108 L CA 0.013 54.869 54.840 0.026 0.000 0.824 108 L CB 1.071 43.138 42.059 0.012 0.000 1.142 108 L HN 0.459 nan 8.230 nan 0.000 0.443 109 V N 4.332 124.284 119.914 0.063 0.000 2.350 109 V HA 0.359 4.478 4.120 -0.001 0.000 0.285 109 V C -0.120 175.989 176.094 0.025 0.000 1.014 109 V CA -0.471 61.821 62.300 -0.012 0.000 0.831 109 V CB 1.389 33.111 31.823 -0.170 0.000 1.000 109 V HN 0.836 nan 8.190 nan 0.000 0.433 110 T N 4.756 119.309 114.554 -0.002 0.000 2.929 110 T HA 0.328 4.677 4.350 -0.001 0.000 0.331 110 T C -0.029 174.667 174.700 -0.006 0.000 1.120 110 T CA -0.250 61.855 62.100 0.007 0.000 0.973 110 T CB 0.799 69.670 68.868 0.004 0.000 1.036 110 T HN 0.316 nan 8.240 nan 0.000 0.502 111 V N 4.631 124.545 119.914 0.001 0.000 2.427 111 V HA 0.597 4.717 4.120 -0.001 0.000 0.268 111 V C 0.470 176.563 176.094 -0.002 0.000 1.046 111 V CA -0.190 62.105 62.300 -0.008 0.000 0.970 111 V CB -0.075 31.746 31.823 -0.003 0.000 1.001 111 V HN 1.075 nan 8.190 nan 0.000 0.476 112 S N 0.000 115.696 115.700 -0.007 0.000 2.498 112 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 112 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 112 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517