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 1vqs_1_B DATA FIRST_RESID -6 DATA SEQUENCE IHHHHHHXFY EIRTYRLKNG AIPAYLKVVE DEGIEIQKSH LGELVGYFFS DATA SEQUENCE EIGPINEIVH IWAFSSLDDR AERRARLXAD PRWLSFLPKI RDLIEVAENK DATA SEQUENCE IXKPARFSPL 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 -6 I HA 0.000 nan 4.170 nan 0.000 0.288 -6 I C 0.000 175.986 176.117 -0.219 0.000 1.063 -6 I CA 0.000 61.200 61.300 -0.167 0.000 1.566 -6 I CB 0.000 37.795 38.000 -0.341 0.000 1.214 -5 H N 3.087 122.046 119.070 -0.186 0.000 2.555 -5 H HA 0.238 4.794 4.556 -0.001 0.000 0.283 -5 H C -0.453 174.797 175.328 -0.130 0.000 1.037 -5 H CA 0.017 55.992 56.048 -0.122 0.000 1.169 -5 H CB -0.624 29.113 29.762 -0.041 0.000 1.375 -5 H HN 0.720 nan 8.280 nan 0.000 0.582 -4 H N -2.572 116.263 119.070 -0.391 0.000 2.985 -4 H HA 0.391 4.946 4.556 -0.001 0.000 0.360 -4 H C -0.664 174.490 175.328 -0.290 0.000 1.221 -4 H CA -1.077 54.740 56.048 -0.385 0.000 1.121 -4 H CB 0.638 30.108 29.762 -0.487 0.000 1.854 -4 H HN -0.020 nan 8.280 nan 0.000 0.551 -3 H N 0.950 120.053 119.070 0.055 0.000 2.790 -3 H HA -0.034 4.522 4.556 -0.001 0.000 0.358 -3 H C 1.159 176.625 175.328 0.229 0.000 1.103 -3 H CA 0.755 56.864 56.048 0.101 0.000 1.426 -3 H CB 0.791 30.630 29.762 0.127 0.000 1.424 -3 H HN 0.854 nan 8.280 nan 0.000 0.599 -2 H N 3.068 122.218 119.070 0.133 0.000 2.321 -2 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 -2 H C -0.178 175.099 175.328 -0.086 0.000 1.087 -2 H CA 0.982 57.010 56.048 -0.033 0.000 1.319 -2 H CB 0.494 30.103 29.762 -0.256 0.000 1.379 -2 H HN 0.539 nan 8.280 nan 0.000 0.501 -1 H N 0.275 119.439 119.070 0.157 0.000 2.594 -1 H HA 0.235 4.791 4.556 -0.001 0.000 0.304 -1 H C -0.222 175.156 175.328 0.083 0.000 1.068 -1 H CA 0.036 56.088 56.048 0.007 0.000 1.308 -1 H CB 0.691 30.473 29.762 0.033 0.000 1.409 -1 H HN 0.631 nan 8.280 nan 0.000 0.460 3 Y N 1.597 122.078 120.300 0.301 0.000 2.328 3 Y HA 0.408 4.958 4.550 -0.001 0.000 0.337 3 Y C -0.060 175.987 175.900 0.246 0.000 0.966 3 Y CA -0.797 57.431 58.100 0.214 0.000 1.136 3 Y CB 1.754 40.277 38.460 0.105 0.000 1.170 3 Y HN 0.473 nan 8.280 nan 0.000 0.470 4 E N 4.659 125.085 120.200 0.376 0.000 2.146 4 E HA 0.468 4.818 4.350 -0.001 0.000 0.282 4 E C -1.231 175.521 176.600 0.252 0.000 0.989 4 E CA -0.398 56.198 56.400 0.327 0.000 0.799 4 E CB 0.728 30.678 29.700 0.418 0.000 1.088 4 E HN 0.625 nan 8.360 nan 0.000 0.397 5 I N 5.234 125.896 120.570 0.154 0.000 2.355 5 I HA 0.353 4.523 4.170 -0.001 0.000 0.288 5 I C -0.022 176.085 176.117 -0.018 0.000 0.999 5 I CA -0.670 60.668 61.300 0.063 0.000 1.163 5 I CB 1.344 39.378 38.000 0.057 0.000 1.316 5 I HN 0.366 nan 8.210 nan 0.000 0.454 6 R N 4.319 124.712 120.500 -0.177 0.000 2.338 6 R HA 0.585 4.924 4.340 -0.001 0.000 0.317 6 R C -0.901 175.159 176.300 -0.401 0.000 0.968 6 R CA -0.554 55.359 56.100 -0.312 0.000 0.849 6 R CB 2.024 31.959 30.300 -0.609 0.000 1.128 6 R HN 0.466 nan 8.270 nan 0.000 0.448 7 T N 3.444 117.882 114.554 -0.193 0.000 2.840 7 T HA 0.422 4.771 4.350 -0.001 0.000 0.287 7 T C -1.237 173.525 174.700 0.103 0.000 0.991 7 T CA -0.576 61.461 62.100 -0.104 0.000 0.964 7 T CB 0.616 69.480 68.868 -0.006 0.000 0.954 7 T HN 0.246 nan 8.240 nan 0.000 0.438 8 Y N 1.417 121.753 120.300 0.060 0.000 2.393 8 Y HA 0.565 5.114 4.550 -0.001 0.000 0.341 8 Y C 0.417 176.325 175.900 0.014 0.000 0.988 8 Y CA -1.912 56.216 58.100 0.046 0.000 1.078 8 Y CB 1.260 39.749 38.460 0.049 0.000 1.203 8 Y HN 0.445 nan 8.280 nan 0.000 0.453 9 R N 4.011 124.616 120.500 0.175 0.000 2.229 9 R HA 0.557 4.896 4.340 -0.001 0.000 0.332 9 R C -1.179 175.155 176.300 0.057 0.000 0.989 9 R CA -0.324 55.831 56.100 0.092 0.000 0.842 9 R CB 0.381 30.721 30.300 0.067 0.000 1.119 9 R HN 0.767 nan 8.270 nan 0.000 0.456 10 L N 3.032 124.271 121.223 0.027 0.000 2.439 10 L HA 0.319 4.658 4.340 -0.001 0.000 0.259 10 L C 0.779 177.658 176.870 0.014 0.000 1.129 10 L CA -0.803 54.037 54.840 -0.001 0.000 0.803 10 L CB 0.651 42.685 42.059 -0.042 0.000 1.161 10 L HN 0.497 nan 8.230 nan 0.000 0.462 11 K N 2.254 122.662 120.400 0.014 0.000 2.550 11 K HA -0.134 4.185 4.320 -0.001 0.000 0.280 11 K C -0.175 176.438 176.600 0.021 0.000 0.987 11 K CA 0.157 56.454 56.287 0.017 0.000 1.048 11 K CB 0.183 32.692 32.500 0.016 0.000 0.879 11 K HN 0.567 nan 8.250 nan 0.000 0.491 12 N N 2.172 120.885 118.700 0.021 0.000 2.411 12 N HA -0.011 4.728 4.740 -0.001 0.000 0.261 12 N C 0.724 176.250 175.510 0.025 0.000 1.248 12 N CA 1.735 54.800 53.050 0.024 0.000 0.885 12 N CB 0.143 38.643 38.487 0.022 0.000 1.062 12 N HN 0.725 nan 8.380 nan 0.000 0.471 13 G N 1.861 110.679 108.800 0.030 0.000 2.176 13 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.253 13 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.253 13 G C 0.758 175.677 174.900 0.031 0.000 0.979 13 G CA 0.458 45.575 45.100 0.030 0.000 0.641 13 G HN 0.931 nan 8.290 nan 0.000 0.530 14 A N 0.151 122.993 122.820 0.037 0.000 2.208 14 A HA 0.504 4.824 4.320 -0.001 0.000 0.209 14 A C 2.245 179.875 177.584 0.076 0.000 1.161 14 A CA 1.190 53.260 52.037 0.054 0.000 0.782 14 A CB -0.238 18.798 19.000 0.060 0.000 0.816 14 A HN 0.476 nan 8.150 nan 0.000 0.477 15 I N 0.700 121.297 120.570 0.046 0.000 2.118 15 I HA -0.186 3.984 4.170 -0.001 0.000 0.241 15 I C -0.430 175.701 176.117 0.023 0.000 1.070 15 I CA 1.828 63.148 61.300 0.034 0.000 1.327 15 I CB -2.099 35.899 38.000 -0.003 0.000 1.034 15 I HN 0.175 nan 8.210 nan 0.000 0.405 16 P HA -0.104 nan 4.420 nan 0.000 0.215 16 P C 1.690 178.998 177.300 0.014 0.000 1.153 16 P CA 1.917 64.994 63.100 -0.038 0.000 0.853 16 P CB -0.045 31.636 31.700 -0.032 0.000 0.788 17 A N -1.360 121.487 122.820 0.045 0.000 1.902 17 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 17 A C 2.317 179.953 177.584 0.088 0.000 1.181 17 A CA 1.551 53.619 52.037 0.052 0.000 0.623 17 A CB -1.913 17.115 19.000 0.047 0.000 0.818 17 A HN 0.175 nan 8.150 nan 0.000 0.443 18 Y N 0.477 120.786 120.300 0.015 0.000 2.114 18 Y HA -0.167 4.382 4.550 -0.001 0.000 0.284 18 Y C 1.975 177.912 175.900 0.061 0.000 1.143 18 Y CA 2.006 60.141 58.100 0.058 0.000 1.135 18 Y CB -0.304 38.215 38.460 0.097 0.000 0.980 18 Y HN 0.205 nan 8.280 nan 0.000 0.499 19 L N 0.425 121.769 121.223 0.201 0.000 2.131 19 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 19 L C 2.617 179.456 176.870 -0.053 0.000 1.092 19 L CA 1.718 56.588 54.840 0.049 0.000 0.759 19 L CB -0.578 41.472 42.059 -0.014 0.000 0.903 19 L HN 0.214 nan 8.230 nan 0.000 0.435 20 K N 0.124 120.506 120.400 -0.030 0.000 2.002 20 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 20 K C 2.097 178.678 176.600 -0.031 0.000 1.048 20 K CA 1.689 57.956 56.287 -0.034 0.000 0.930 20 K CB -0.169 32.321 32.500 -0.018 0.000 0.714 20 K HN 0.107 nan 8.250 nan 0.000 0.438 21 V N 0.755 120.658 119.914 -0.018 0.000 2.548 21 V HA -0.152 3.968 4.120 -0.001 0.000 0.249 21 V C 2.120 178.277 176.094 0.105 0.000 1.055 21 V CA 1.268 63.595 62.300 0.045 0.000 1.065 21 V CB 0.177 32.018 31.823 0.030 0.000 0.681 21 V HN 0.232 nan 8.190 nan 0.000 0.462 22 V N 0.215 120.115 119.914 -0.024 0.000 2.295 22 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 22 V C 2.415 178.402 176.094 -0.179 0.000 1.049 22 V CA 2.564 64.797 62.300 -0.110 0.000 1.024 22 V CB -0.703 30.952 31.823 -0.279 0.000 0.648 22 V HN 0.745 nan 8.190 nan 0.000 0.447 23 E N 0.083 120.189 120.200 -0.157 0.000 2.038 23 E HA -0.290 4.060 4.350 -0.001 0.000 0.195 23 E C 1.798 178.337 176.600 -0.102 0.000 1.000 23 E CA 1.945 58.262 56.400 -0.139 0.000 0.803 23 E CB -0.104 29.532 29.700 -0.107 0.000 0.750 23 E HN 0.598 nan 8.360 nan 0.000 0.448 24 D N -0.550 119.812 120.400 -0.063 0.000 2.194 24 D HA -0.050 4.589 4.640 -0.001 0.000 0.204 24 D C 1.111 177.389 176.300 -0.036 0.000 0.964 24 D CA 0.990 54.968 54.000 -0.038 0.000 0.846 24 D CB 0.203 40.996 40.800 -0.012 0.000 0.962 24 D HN 0.357 nan 8.370 nan 0.000 0.490 25 E N -1.421 118.751 120.200 -0.046 0.000 2.568 25 E HA 0.230 4.579 4.350 -0.001 0.000 0.220 25 E C 1.468 177.865 176.600 -0.339 0.000 0.869 25 E CA 0.172 56.548 56.400 -0.038 0.000 1.268 25 E CB 1.368 31.172 29.700 0.174 0.000 1.252 25 E HN 0.146 nan 8.360 nan 0.000 0.606 26 G N 0.902 109.300 108.800 -0.670 0.000 2.780 26 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.198 26 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.198 26 G C 1.342 176.043 174.900 -0.331 0.000 1.067 26 G CA -0.161 44.239 45.100 -1.167 0.000 0.765 26 G HN 0.051 nan 8.290 nan 0.000 0.581 27 I N 1.256 121.691 120.570 -0.224 0.000 2.315 27 I HA 0.022 4.192 4.170 -0.001 0.000 0.248 27 I C 2.338 178.433 176.117 -0.037 0.000 1.117 27 I CA 1.131 62.381 61.300 -0.083 0.000 1.404 27 I CB 0.093 38.001 38.000 -0.154 0.000 1.071 27 I HN 0.006 nan 8.210 nan 0.000 0.419 28 E N 0.399 120.558 120.200 -0.068 0.000 2.077 28 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 28 E C 2.351 178.924 176.600 -0.044 0.000 0.989 28 E CA 1.468 57.840 56.400 -0.046 0.000 0.800 28 E CB -0.361 29.309 29.700 -0.051 0.000 0.746 28 E HN 0.532 nan 8.360 nan 0.000 0.452 29 I N 1.026 121.578 120.570 -0.031 0.000 2.179 29 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 29 I C 2.834 178.907 176.117 -0.072 0.000 1.088 29 I CA 1.242 62.543 61.300 0.002 0.000 1.357 29 I CB -0.243 37.849 38.000 0.154 0.000 1.051 29 I HN 0.124 nan 8.210 nan 0.000 0.409 30 Q N 1.270 120.977 119.800 -0.155 0.000 2.050 30 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 30 Q C 2.179 178.094 176.000 -0.143 0.000 0.980 30 Q CA 1.728 57.297 55.803 -0.389 0.000 0.840 30 Q CB 0.074 28.635 28.738 -0.294 0.000 0.898 30 Q HN 0.398 nan 8.270 nan 0.000 0.424 31 K N 0.137 120.587 120.400 0.084 0.000 2.103 31 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 31 K C 2.198 178.807 176.600 0.014 0.000 1.048 31 K CA 1.486 57.887 56.287 0.190 0.000 0.930 31 K CB -0.151 32.445 32.500 0.160 0.000 0.716 31 K HN 0.272 nan 8.250 nan 0.000 0.444 32 S N 0.286 115.922 115.700 -0.106 0.000 2.474 32 S HA -0.142 4.328 4.470 -0.001 0.000 0.235 32 S C 1.577 175.964 174.600 -0.355 0.000 0.997 32 S CA 0.801 58.866 58.200 -0.225 0.000 0.949 32 S CB -0.316 62.705 63.200 -0.299 0.000 0.766 32 S HN 0.318 nan 8.310 nan 0.000 0.517 33 H N 0.705 119.702 119.070 -0.121 0.000 2.422 33 H HA 0.353 4.909 4.556 -0.001 0.000 0.303 33 H C 2.027 177.282 175.328 -0.121 0.000 1.033 33 H CA 0.965 56.930 56.048 -0.138 0.000 1.335 33 H CB -0.207 29.422 29.762 -0.221 0.000 1.458 33 H HN 0.346 nan 8.280 nan 0.000 0.556 34 L N -0.011 121.162 121.223 -0.082 0.000 2.240 34 L HA 0.070 4.409 4.340 -0.001 0.000 0.211 34 L C 1.707 178.612 176.870 0.058 0.000 1.106 34 L CA 0.799 55.569 54.840 -0.116 0.000 0.793 34 L CB -0.205 41.420 42.059 -0.723 0.000 0.927 34 L HN 0.467 nan 8.230 nan 0.000 0.446 35 G N 0.401 109.263 108.800 0.103 0.000 2.833 35 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 35 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 35 G C -0.047 174.966 174.900 0.189 0.000 1.412 35 G CA -0.330 44.838 45.100 0.113 0.000 0.986 35 G HN 0.312 nan 8.290 nan 0.000 0.556 36 E N 1.399 121.651 120.200 0.086 0.000 1.893 36 E HA 0.395 4.745 4.350 -0.001 0.000 0.269 36 E C -0.174 176.404 176.600 -0.036 0.000 1.129 36 E CA -0.513 55.887 56.400 -0.000 0.000 0.904 36 E CB 1.036 30.684 29.700 -0.087 0.000 1.077 36 E HN 0.420 nan 8.360 nan 0.000 0.407 37 L N 3.993 125.095 121.223 -0.203 0.000 2.410 37 L HA -0.019 4.321 4.340 -0.001 0.000 0.273 37 L C 0.568 177.200 176.870 -0.397 0.000 1.144 37 L CA 0.518 54.913 54.840 -0.742 0.000 0.863 37 L CB 1.115 42.689 42.059 -0.808 0.000 1.140 37 L HN 0.285 nan 8.230 nan 0.000 0.463 38 V N 4.215 123.902 119.914 -0.379 0.000 2.581 38 V HA 0.469 4.589 4.120 -0.001 0.000 0.240 38 V C 0.999 177.003 176.094 -0.150 0.000 1.054 38 V CA 0.914 63.129 62.300 -0.142 0.000 1.076 38 V CB -0.083 31.756 31.823 0.028 0.000 0.748 38 V HN 0.950 nan 8.190 nan 0.000 0.474 39 G N -1.905 106.739 108.800 -0.259 0.000 2.673 39 G HA2 0.530 4.490 3.960 -0.001 0.000 0.292 39 G HA3 0.530 4.490 3.960 -0.001 0.000 0.292 39 G C -2.496 172.015 174.900 -0.649 0.000 1.450 39 G CA -0.329 44.506 45.100 -0.442 0.000 0.837 39 G HN -0.118 nan 8.290 nan 0.000 0.505 40 Y N 0.601 120.224 120.300 -1.129 0.000 2.330 40 Y HA 0.693 5.242 4.550 -0.001 0.000 0.324 40 Y C -1.508 173.978 175.900 -0.689 0.000 1.093 40 Y CA -1.375 56.340 58.100 -0.641 0.000 1.103 40 Y CB 1.320 39.588 38.460 -0.320 0.000 1.183 40 Y HN 0.487 nan 8.280 nan 0.000 0.433 41 F N 5.736 125.822 119.950 0.227 0.000 2.603 41 F HA 0.703 5.230 4.527 -0.001 0.000 0.317 41 F C -0.764 175.193 175.800 0.261 0.000 1.066 41 F CA -1.376 56.721 58.000 0.161 0.000 0.941 41 F CB 1.601 40.597 39.000 -0.005 0.000 1.291 41 F HN 0.258 nan 8.300 nan 0.000 0.472 42 F N -1.326 118.806 119.950 0.303 0.000 2.620 42 F HA 0.831 5.358 4.527 -0.001 0.000 0.320 42 F C -0.325 175.558 175.800 0.138 0.000 1.069 42 F CA -1.658 56.457 58.000 0.192 0.000 0.953 42 F CB 0.691 39.796 39.000 0.175 0.000 1.322 42 F HN 0.447 nan 8.300 nan 0.000 0.479 43 S N 0.026 115.874 115.700 0.247 0.000 2.579 43 S HA 0.374 4.843 4.470 -0.001 0.000 0.275 43 S C 0.053 174.681 174.600 0.047 0.000 1.345 43 S CA 0.057 58.314 58.200 0.095 0.000 1.031 43 S CB 1.791 65.059 63.200 0.113 0.000 0.892 43 S HN 0.853 nan 8.310 nan 0.000 0.529 44 E N 0.529 120.720 120.200 -0.015 0.000 3.155 44 E HA 0.404 4.753 4.350 -0.001 0.000 0.208 44 E C -0.636 175.968 176.600 0.007 0.000 1.060 44 E CA 0.138 56.538 56.400 0.000 0.000 1.522 44 E CB 0.386 30.055 29.700 -0.051 0.000 1.433 44 E HN 0.780 nan 8.360 nan 0.000 0.709 45 I N 0.653 121.214 120.570 -0.015 0.000 2.478 45 I HA 0.675 4.845 4.170 -0.001 0.000 0.287 45 I C 0.340 176.450 176.117 -0.012 0.000 1.042 45 I CA -0.208 61.087 61.300 -0.009 0.000 1.067 45 I CB 1.876 39.867 38.000 -0.015 0.000 1.233 45 I HN 0.326 nan 8.210 nan 0.000 0.431 46 G N 6.573 115.373 108.800 -0.001 0.000 2.217 46 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.173 46 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.173 46 G C -2.998 171.908 174.900 0.011 0.000 1.324 46 G CA -0.934 44.165 45.100 -0.001 0.000 1.225 46 G HN 0.397 nan 8.290 nan 0.000 0.494 47 P HA 0.508 nan 4.420 nan 0.000 0.265 47 P C -0.094 177.228 177.300 0.038 0.000 1.193 47 P CA 0.054 63.169 63.100 0.026 0.000 0.765 47 P CB 0.435 32.152 31.700 0.028 0.000 0.823 48 I N 2.427 123.023 120.570 0.042 0.000 2.677 48 I HA 0.147 4.316 4.170 -0.001 0.000 0.305 48 I C 0.733 176.886 176.117 0.061 0.000 0.988 48 I CA -0.599 60.735 61.300 0.056 0.000 1.260 48 I CB 0.475 38.504 38.000 0.048 0.000 1.410 48 I HN 0.437 nan 8.210 nan 0.000 0.523 49 N N 2.262 121.007 118.700 0.077 0.000 2.741 49 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 49 N C -0.271 175.279 175.510 0.066 0.000 1.115 49 N CA 0.787 53.877 53.050 0.067 0.000 0.724 49 N CB -1.056 37.458 38.487 0.045 0.000 1.090 49 N HN 0.697 nan 8.380 nan 0.000 0.558 50 E N 0.418 120.673 120.200 0.092 0.000 2.179 50 E HA 0.468 4.818 4.350 -0.001 0.000 0.275 50 E C -0.396 176.276 176.600 0.120 0.000 0.945 50 E CA -0.654 55.800 56.400 0.089 0.000 0.792 50 E CB 0.951 30.695 29.700 0.073 0.000 1.125 50 E HN 0.035 nan 8.360 nan 0.000 0.397 51 I N 4.235 124.856 120.570 0.085 0.000 2.404 51 I HA 0.331 4.501 4.170 -0.001 0.000 0.293 51 I C -0.556 175.561 176.117 -0.000 0.000 0.992 51 I CA -0.822 60.531 61.300 0.088 0.000 1.149 51 I CB 1.507 39.527 38.000 0.033 0.000 1.315 51 I HN 0.331 nan 8.210 nan 0.000 0.446 52 V N 6.655 126.591 119.914 0.038 0.000 2.531 52 V HA 0.431 4.551 4.120 -0.001 0.000 0.301 52 V C -0.745 175.310 176.094 -0.066 0.000 1.034 52 V CA -0.636 61.652 62.300 -0.021 0.000 0.865 52 V CB 1.954 33.832 31.823 0.090 0.000 0.995 52 V HN 0.940 nan 8.190 nan 0.000 0.424 53 H N 3.307 122.160 119.070 -0.361 0.000 2.768 53 H HA 0.870 5.426 4.556 -0.001 0.000 0.371 53 H C -1.287 173.936 175.328 -0.176 0.000 1.151 53 H CA -1.127 54.638 56.048 -0.471 0.000 1.165 53 H CB 2.043 31.216 29.762 -0.982 0.000 1.722 53 H HN 0.461 nan 8.280 nan 0.000 0.543 54 I N 2.108 122.563 120.570 -0.192 0.000 2.498 54 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 54 I C -1.350 174.587 176.117 -0.301 0.000 1.032 54 I CA -0.582 60.677 61.300 -0.068 0.000 1.073 54 I CB 1.591 39.632 38.000 0.069 0.000 1.251 54 I HN 0.526 nan 8.210 nan 0.000 0.426 55 W N 4.001 125.304 121.300 0.005 0.000 2.844 55 W HA 0.759 5.419 4.660 -0.001 0.000 0.340 55 W C -0.381 175.898 176.519 -0.400 0.000 1.093 55 W CA -0.600 56.623 57.345 -0.202 0.000 1.212 55 W CB 1.974 31.291 29.460 -0.237 0.000 1.422 55 W HN 0.426 nan 8.180 nan 0.000 0.515 56 A N 2.525 125.093 122.820 -0.421 0.000 2.330 56 A HA 0.915 5.235 4.320 -0.001 0.000 0.327 56 A C -1.712 175.436 177.584 -0.726 0.000 1.155 56 A CA -0.443 51.216 52.037 -0.629 0.000 0.803 56 A CB 0.458 19.124 19.000 -0.556 0.000 1.208 56 A HN 0.473 nan 8.150 nan 0.000 0.477 57 F N 0.598 120.502 119.950 -0.077 0.000 2.576 57 F HA 0.383 4.909 4.527 -0.001 0.000 0.313 57 F C 1.465 177.295 175.800 0.050 0.000 1.078 57 F CA -0.135 57.867 58.000 0.003 0.000 0.921 57 F CB 2.477 41.481 39.000 0.006 0.000 1.232 57 F HN 0.598 nan 8.300 nan 0.000 0.459 58 S N -0.457 115.375 115.700 0.219 0.000 2.461 58 S HA 0.145 4.615 4.470 -0.001 0.000 0.228 58 S C 0.382 175.109 174.600 0.213 0.000 1.005 58 S CA 0.614 58.900 58.200 0.144 0.000 0.942 58 S CB -0.325 62.917 63.200 0.071 0.000 0.776 58 S HN 0.690 nan 8.310 nan 0.000 0.514 59 S N -0.665 115.130 115.700 0.160 0.000 2.565 59 S HA 0.553 5.023 4.470 -0.001 0.000 0.269 59 S C 0.138 174.582 174.600 -0.260 0.000 1.153 59 S CA -0.971 57.209 58.200 -0.034 0.000 0.835 59 S CB 0.519 63.699 63.200 -0.033 0.000 1.122 59 S HN 0.105 nan 8.310 nan 0.000 0.462 60 L N 0.625 121.533 121.223 -0.525 0.000 2.217 60 L HA 0.036 4.375 4.340 -0.001 0.000 0.211 60 L C 1.478 178.155 176.870 -0.322 0.000 1.107 60 L CA 1.002 55.552 54.840 -0.483 0.000 0.783 60 L CB -0.588 41.151 42.059 -0.534 0.000 0.919 60 L HN 0.669 nan 8.230 nan 0.000 0.442 61 D N -0.049 120.212 120.400 -0.231 0.000 2.144 61 D HA -0.191 4.448 4.640 -0.001 0.000 0.200 61 D C 1.739 177.946 176.300 -0.154 0.000 0.978 61 D CA 1.139 55.040 54.000 -0.164 0.000 0.833 61 D CB -0.065 40.669 40.800 -0.110 0.000 0.961 61 D HN 0.246 nan 8.370 nan 0.000 0.470 62 D N 0.289 120.609 120.400 -0.133 0.000 2.117 62 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 62 D C 2.002 178.199 176.300 -0.171 0.000 0.982 62 D CA 0.786 54.733 54.000 -0.090 0.000 0.828 62 D CB 0.116 40.913 40.800 -0.005 0.000 0.967 62 D HN 0.005 nan 8.370 nan 0.000 0.464 63 R N 0.098 120.378 120.500 -0.367 0.000 2.096 63 R HA -0.195 4.144 4.340 -0.001 0.000 0.240 63 R C 2.112 178.118 176.300 -0.490 0.000 1.139 63 R CA 1.712 57.323 56.100 -0.815 0.000 0.952 63 R CB -0.429 29.113 30.300 -1.264 0.000 0.854 63 R HN 0.195 nan 8.270 nan 0.000 0.436 64 A N 0.904 123.518 122.820 -0.344 0.000 1.902 64 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 64 A C 1.940 179.420 177.584 -0.175 0.000 1.181 64 A CA 1.780 53.675 52.037 -0.237 0.000 0.623 64 A CB -0.454 18.436 19.000 -0.184 0.000 0.818 64 A HN 0.582 nan 8.150 nan 0.000 0.443 65 E N -0.614 119.499 120.200 -0.145 0.000 2.072 65 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 65 E C 2.340 178.885 176.600 -0.091 0.000 0.985 65 E CA 1.084 57.426 56.400 -0.096 0.000 0.801 65 E CB -0.143 29.516 29.700 -0.068 0.000 0.750 65 E HN 0.547 nan 8.360 nan 0.000 0.452 66 R N 0.511 120.952 120.500 -0.099 0.000 2.073 66 R HA -0.032 4.308 4.340 -0.001 0.000 0.234 66 R C 2.399 178.620 176.300 -0.132 0.000 1.134 66 R CA 1.104 57.165 56.100 -0.066 0.000 0.952 66 R CB -0.128 30.175 30.300 0.004 0.000 0.850 66 R HN 0.058 nan 8.270 nan 0.000 0.433 67 R N 0.210 120.598 120.500 -0.187 0.000 2.115 67 R HA -0.032 4.307 4.340 -0.001 0.000 0.230 67 R C 2.301 178.500 176.300 -0.169 0.000 1.111 67 R CA 1.174 57.154 56.100 -0.200 0.000 0.976 67 R CB -0.308 29.872 30.300 -0.200 0.000 0.870 67 R HN 0.210 nan 8.270 nan 0.000 0.445 68 A N 1.469 124.206 122.820 -0.139 0.000 1.902 68 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 68 A C 2.123 179.626 177.584 -0.134 0.000 1.181 68 A CA 1.177 53.149 52.037 -0.109 0.000 0.623 68 A CB -0.351 18.598 19.000 -0.085 0.000 0.818 68 A HN 0.217 nan 8.150 nan 0.000 0.443 69 R N -1.258 119.149 120.500 -0.154 0.000 2.092 69 R HA -0.012 4.328 4.340 -0.001 0.000 0.231 69 R C 1.123 177.101 176.300 -0.536 0.000 1.119 69 R CA 0.643 56.619 56.100 -0.206 0.000 0.970 69 R CB -0.757 29.508 30.300 -0.058 0.000 0.864 69 R HN 0.503 nan 8.270 nan 0.000 0.440 73 D N 1.974 122.363 120.400 -0.019 0.000 2.339 73 D HA 0.311 4.951 4.640 -0.001 0.000 0.256 73 D C -1.130 175.251 176.300 0.135 0.000 1.214 73 D CA -1.575 52.462 54.000 0.062 0.000 0.877 73 D CB 1.462 42.307 40.800 0.074 0.000 1.111 73 D HN 0.168 nan 8.370 nan 0.000 0.478 74 P HA -0.125 nan 4.420 nan 0.000 0.222 74 P C 1.045 178.419 177.300 0.122 0.000 1.147 74 P CA 0.766 63.922 63.100 0.093 0.000 0.790 74 P CB 0.364 32.102 31.700 0.062 0.000 0.780 75 R N -1.387 119.211 120.500 0.163 0.000 2.115 75 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 75 R C 2.416 178.887 176.300 0.284 0.000 1.111 75 R CA 1.212 57.425 56.100 0.188 0.000 0.976 75 R CB -0.655 29.753 30.300 0.181 0.000 0.870 75 R HN 0.372 nan 8.270 nan 0.000 0.445 76 W N 1.193 122.557 121.300 0.108 0.000 2.481 76 W HA -0.026 4.633 4.660 -0.001 0.000 0.293 76 W C 1.300 177.908 176.519 0.149 0.000 1.201 76 W CA 0.702 58.133 57.345 0.144 0.000 1.328 76 W CB 0.055 29.567 29.460 0.086 0.000 1.112 76 W HN 0.031 nan 8.180 nan 0.000 0.546 77 L N 0.841 122.127 121.223 0.105 0.000 2.191 77 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 77 L C 2.390 179.209 176.870 -0.086 0.000 1.103 77 L CA 1.263 56.081 54.840 -0.037 0.000 0.769 77 L CB -0.817 41.258 42.059 0.028 0.000 0.908 77 L HN -0.164 nan 8.230 nan 0.000 0.438 78 S N -0.696 114.992 115.700 -0.019 0.000 2.461 78 S HA -0.067 4.402 4.470 -0.001 0.000 0.228 78 S C 1.611 176.172 174.600 -0.065 0.000 1.005 78 S CA 0.503 58.684 58.200 -0.032 0.000 0.942 78 S CB -0.145 63.069 63.200 0.023 0.000 0.776 78 S HN 0.384 nan 8.310 nan 0.000 0.514 79 F N 2.483 122.301 119.950 -0.220 0.000 2.219 79 F HA 0.173 4.699 4.527 -0.001 0.000 0.294 79 F C 1.618 177.167 175.800 -0.418 0.000 1.086 79 F CA 0.714 58.533 58.000 -0.301 0.000 1.330 79 F CB -0.453 38.342 39.000 -0.341 0.000 1.047 79 F HN 0.032 nan 8.300 nan 0.000 0.495 80 L N 0.787 121.563 121.223 -0.744 0.000 2.089 80 L HA -0.221 4.119 4.340 -0.001 0.000 0.213 80 L C -0.565 175.973 176.870 -0.554 0.000 1.079 80 L CA 1.611 56.011 54.840 -0.732 0.000 0.758 80 L CB -2.100 39.653 42.059 -0.511 0.000 0.891 80 L HN 0.146 nan 8.230 nan 0.000 0.433 81 P HA -0.182 nan 4.420 nan 0.000 0.221 81 P C 1.053 178.159 177.300 -0.325 0.000 1.145 81 P CA 1.353 64.279 63.100 -0.290 0.000 0.795 81 P CB -0.019 31.556 31.700 -0.207 0.000 0.775 82 K N -0.714 119.384 120.400 -0.503 0.000 2.366 82 K HA 0.064 4.383 4.320 -0.001 0.000 0.198 82 K C 1.752 178.112 176.600 -0.399 0.000 1.044 82 K CA 0.931 56.949 56.287 -0.449 0.000 0.973 82 K CB -0.165 32.009 32.500 -0.544 0.000 0.767 82 K HN 0.336 nan 8.250 nan 0.000 0.475 83 I N -2.481 117.815 120.570 -0.457 0.000 4.403 83 I HA 0.102 4.271 4.170 -0.001 0.000 0.331 83 I C 1.808 177.875 176.117 -0.083 0.000 1.327 83 I CA -0.390 60.799 61.300 -0.185 0.000 1.175 83 I CB 0.225 38.148 38.000 -0.128 0.000 1.165 83 I HN -0.135 nan 8.210 nan 0.000 0.413 84 R N 0.848 121.251 120.500 -0.162 0.000 2.235 84 R HA 0.017 4.357 4.340 -0.001 0.000 0.213 84 R C 0.495 176.750 176.300 -0.074 0.000 1.059 84 R CA 1.425 57.458 56.100 -0.111 0.000 0.997 84 R CB -0.536 29.685 30.300 -0.131 0.000 0.884 84 R HN 0.287 nan 8.270 nan 0.000 0.462 85 D N 0.742 121.102 120.400 -0.066 0.000 2.354 85 D HA 0.070 4.710 4.640 -0.001 0.000 0.209 85 D C 1.798 178.091 176.300 -0.013 0.000 1.015 85 D CA 0.364 54.340 54.000 -0.041 0.000 0.867 85 D CB 0.267 41.040 40.800 -0.045 0.000 0.933 85 D HN 0.253 nan 8.370 nan 0.000 0.520 86 L N 0.241 121.473 121.223 0.015 0.000 2.179 86 L HA 0.119 4.458 4.340 -0.001 0.000 0.208 86 L C 0.960 177.854 176.870 0.040 0.000 1.096 86 L CA 0.475 55.352 54.840 0.062 0.000 0.779 86 L CB 0.012 42.172 42.059 0.168 0.000 0.922 86 L HN -0.122 nan 8.230 nan 0.000 0.443 87 I N 0.135 120.715 120.570 0.016 0.000 2.416 87 I HA -0.002 4.168 4.170 -0.001 0.000 0.288 87 I C 1.079 177.171 176.117 -0.040 0.000 1.051 87 I CA 0.149 61.421 61.300 -0.046 0.000 1.375 87 I CB 1.338 39.237 38.000 -0.167 0.000 1.407 87 I HN 0.125 nan 8.210 nan 0.000 0.516 88 E N 4.169 124.359 120.200 -0.018 0.000 2.079 88 E HA 0.121 4.471 4.350 -0.001 0.000 0.191 88 E C -0.279 176.319 176.600 -0.004 0.000 0.961 88 E CA 0.778 57.174 56.400 -0.007 0.000 0.823 88 E CB 0.596 30.300 29.700 0.007 0.000 0.789 88 E HN 0.374 nan 8.360 nan 0.000 0.459 89 V N 0.317 120.240 119.914 0.016 0.000 2.925 89 V HA 0.692 4.812 4.120 -0.001 0.000 0.311 89 V C -1.011 175.131 176.094 0.079 0.000 1.104 89 V CA -0.807 61.515 62.300 0.036 0.000 0.954 89 V CB 1.833 33.682 31.823 0.044 0.000 1.022 89 V HN 0.232 nan 8.190 nan 0.000 0.427 90 A N 3.417 126.293 122.820 0.094 0.000 2.572 90 A HA 0.977 5.296 4.320 -0.001 0.000 0.295 90 A C -0.987 176.695 177.584 0.164 0.000 1.072 90 A CA -0.537 51.621 52.037 0.201 0.000 0.691 90 A CB 2.072 21.158 19.000 0.142 0.000 1.291 90 A HN 1.015 nan 8.150 nan 0.000 0.404 91 E N 0.733 121.048 120.200 0.193 0.000 2.413 91 E HA 0.656 5.005 4.350 -0.001 0.000 0.277 91 E C -1.500 175.167 176.600 0.112 0.000 0.958 91 E CA -1.020 55.453 56.400 0.122 0.000 0.779 91 E CB 1.788 31.537 29.700 0.082 0.000 1.278 91 E HN 0.656 nan 8.360 nan 0.000 0.456 92 N N 0.651 119.401 118.700 0.082 0.000 2.405 92 N HA 0.506 5.246 4.740 -0.001 0.000 0.285 92 N C -1.440 174.104 175.510 0.056 0.000 1.262 92 N CA -0.923 52.164 53.050 0.063 0.000 0.773 92 N CB 2.200 40.730 38.487 0.071 0.000 1.490 92 N HN 0.713 nan 8.380 nan 0.000 0.486 93 K N -0.131 120.307 120.400 0.063 0.000 2.532 93 K HA 0.559 4.878 4.320 -0.001 0.000 0.265 93 K C -1.117 175.545 176.600 0.103 0.000 0.948 93 K CA -0.873 55.455 56.287 0.070 0.000 0.842 93 K CB 1.622 34.158 32.500 0.060 0.000 1.392 93 K HN 0.317 nan 8.250 nan 0.000 0.436 97 P HA 0.263 nan 4.420 nan 0.000 0.280 97 P C -0.720 176.428 177.300 -0.255 0.000 1.244 97 P CA -0.449 62.524 63.100 -0.212 0.000 0.784 97 P CB 1.008 32.648 31.700 -0.101 0.000 0.913 98 A N 3.528 126.132 122.820 -0.359 0.000 2.429 98 A HA 0.060 4.380 4.320 -0.001 0.000 0.242 98 A C 1.558 178.855 177.584 -0.479 0.000 1.088 98 A CA -0.182 51.536 52.037 -0.531 0.000 0.784 98 A CB 0.053 18.401 19.000 -1.086 0.000 1.038 98 A HN 0.576 nan 8.150 nan 0.000 0.501 99 R N -0.178 120.066 120.500 -0.426 0.000 2.159 99 R HA -0.145 4.194 4.340 -0.001 0.000 0.237 99 R C 0.730 177.050 176.300 0.033 0.000 1.131 99 R CA 2.023 57.952 56.100 -0.284 0.000 0.982 99 R CB -0.397 29.706 30.300 -0.329 0.000 0.868 99 R HN 0.853 nan 8.270 nan 0.000 0.453 100 F N -1.686 118.289 119.950 0.042 0.000 2.641 100 F HA 0.361 4.888 4.527 -0.001 0.000 0.302 100 F C 0.417 176.234 175.800 0.028 0.000 1.098 100 F CA -0.844 57.186 58.000 0.049 0.000 1.318 100 F CB 0.022 39.033 39.000 0.019 0.000 1.035 100 F HN -0.291 nan 8.300 nan 0.000 0.551 101 S N 2.267 117.849 115.700 -0.198 0.000 2.510 101 S HA 0.238 4.708 4.470 -0.001 0.000 0.279 101 S C -1.134 173.452 174.600 -0.023 0.000 1.284 101 S CA -1.014 57.110 58.200 -0.128 0.000 1.059 101 S CB 0.778 63.839 63.200 -0.232 0.000 0.901 101 S HN 0.053 nan 8.310 nan 0.000 0.491 102 P HA 0.055 nan 4.420 nan 0.000 0.222 102 P C -0.029 177.273 177.300 0.004 0.000 1.147 102 P CA 0.750 63.858 63.100 0.014 0.000 0.790 102 P CB 0.147 31.856 31.700 0.016 0.000 0.780 103 L N 0.000 121.196 121.223 -0.045 0.000 2.949 103 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 103 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 103 L CB 0.000 41.937 42.059 -0.204 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502