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 1vs7_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 M N 4.241 123.839 119.600 -0.004 0.000 2.869 2 M HA 0.110 4.590 4.480 0.000 0.000 0.299 2 M C 1.279 177.575 176.300 -0.006 0.000 1.508 2 M CA 0.092 55.389 55.300 -0.006 0.000 1.551 2 M CB -0.042 32.554 32.600 -0.006 0.000 1.384 2 M HN 0.593 nan 8.290 nan 0.000 0.491 3 Q N 1.441 121.237 119.800 -0.006 0.000 1.948 3 Q HA -0.113 4.227 4.340 0.000 0.000 0.205 3 Q C 0.253 176.248 176.000 -0.008 0.000 0.992 3 Q CA 1.521 57.321 55.803 -0.005 0.000 0.849 3 Q CB -0.406 28.329 28.738 -0.005 0.000 0.918 3 Q HN 0.687 nan 8.270 nan 0.000 0.421 4 D N 1.380 121.773 120.400 -0.012 0.000 2.412 4 D HA 0.105 4.745 4.640 0.000 0.000 0.224 4 D C -1.696 174.591 176.300 -0.021 0.000 1.093 4 D CA -2.230 51.760 54.000 -0.017 0.000 0.850 4 D CB 1.359 42.147 40.800 -0.021 0.000 1.046 4 D HN -0.073 nan 8.370 nan 0.000 0.507 5 P HA -0.063 nan 4.420 nan 0.000 0.220 5 P C 1.676 178.958 177.300 -0.030 0.000 1.152 5 P CA 0.186 63.273 63.100 -0.022 0.000 0.812 5 P CB 0.691 32.380 31.700 -0.017 0.000 0.792 6 I N 1.444 121.992 120.570 -0.036 0.000 2.163 6 I HA -0.245 3.925 4.170 0.000 0.000 0.243 6 I C 2.723 178.808 176.117 -0.054 0.000 1.085 6 I CA 1.597 62.868 61.300 -0.049 0.000 1.347 6 I CB -1.329 36.638 38.000 -0.054 0.000 1.044 6 I HN -0.086 nan 8.210 nan 0.000 0.408 7 A N -0.089 122.702 122.820 -0.048 0.000 1.915 7 A HA -0.361 3.959 4.320 0.000 0.000 0.220 7 A C 2.168 179.722 177.584 -0.050 0.000 1.198 7 A CA 2.514 54.521 52.037 -0.050 0.000 0.647 7 A CB -1.050 17.927 19.000 -0.039 0.000 0.825 7 A HN 0.436 nan 8.150 nan 0.000 0.456 8 D N -1.039 119.337 120.400 -0.040 0.000 2.133 8 D HA -0.185 4.455 4.640 0.000 0.000 0.195 8 D C 1.903 178.177 176.300 -0.043 0.000 0.997 8 D CA 1.652 55.631 54.000 -0.036 0.000 0.840 8 D CB -0.298 40.486 40.800 -0.026 0.000 0.947 8 D HN 0.544 nan 8.370 nan 0.000 0.452 9 M N -0.227 119.342 119.600 -0.051 0.000 2.213 9 M HA -0.133 4.347 4.480 0.000 0.000 0.263 9 M C 1.779 178.032 176.300 -0.079 0.000 1.062 9 M CA 1.100 56.364 55.300 -0.061 0.000 1.105 9 M CB 0.142 32.701 32.600 -0.069 0.000 1.385 9 M HN 0.013 nan 8.290 nan 0.000 0.417 10 L N -0.799 120.370 121.223 -0.090 0.000 2.179 10 L HA -0.089 4.251 4.340 0.000 0.000 0.208 10 L C 2.623 179.431 176.870 -0.104 0.000 1.096 10 L CA 1.570 56.339 54.840 -0.117 0.000 0.779 10 L CB -1.292 40.688 42.059 -0.132 0.000 0.922 10 L HN 0.469 nan 8.230 nan 0.000 0.443 11 T N -2.296 112.211 114.554 -0.077 0.000 2.732 11 T HA -0.168 4.182 4.350 0.000 0.000 0.261 11 T C 2.032 176.701 174.700 -0.051 0.000 1.040 11 T CA 0.622 62.684 62.100 -0.062 0.000 1.145 11 T CB -0.332 68.508 68.868 -0.045 0.000 0.866 11 T HN 0.175 nan 8.240 nan 0.000 0.427 12 R N 0.656 121.131 120.500 -0.042 0.000 2.103 12 R HA -0.014 4.326 4.340 0.000 0.000 0.242 12 R C 2.568 178.849 176.300 -0.032 0.000 1.142 12 R CA 1.805 57.889 56.100 -0.027 0.000 0.960 12 R CB -0.722 29.565 30.300 -0.021 0.000 0.858 12 R HN 0.477 nan 8.270 nan 0.000 0.439 13 I N 0.557 121.095 120.570 -0.053 0.000 2.202 13 I HA -0.303 3.867 4.170 0.000 0.000 0.242 13 I C 2.802 178.873 176.117 -0.076 0.000 1.091 13 I CA 1.471 62.732 61.300 -0.066 0.000 1.368 13 I CB -0.277 37.665 38.000 -0.097 0.000 1.058 13 I HN 0.234 nan 8.210 nan 0.000 0.410 14 R N 0.894 121.341 120.500 -0.088 0.000 2.062 14 R HA -0.093 4.247 4.340 0.000 0.000 0.229 14 R C 1.886 178.157 176.300 -0.048 0.000 1.128 14 R CA 1.521 57.570 56.100 -0.086 0.000 0.960 14 R CB -0.555 29.684 30.300 -0.103 0.000 0.855 14 R HN 0.266 nan 8.270 nan 0.000 0.432 15 N N 0.473 119.152 118.700 -0.035 0.000 2.309 15 N HA -0.080 4.660 4.740 0.000 0.000 0.182 15 N C 1.733 177.248 175.510 0.007 0.000 1.018 15 N CA 1.464 54.506 53.050 -0.013 0.000 0.876 15 N CB -0.114 38.366 38.487 -0.012 0.000 0.972 15 N HN 0.539 nan 8.380 nan 0.000 0.434 16 G N 0.975 109.779 108.800 0.007 0.000 2.395 16 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 16 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 16 G C 1.405 176.350 174.900 0.075 0.000 1.177 16 G CA 0.197 45.321 45.100 0.039 0.000 0.794 16 G HN 0.223 nan 8.290 nan 0.000 0.532 17 Q N 0.412 120.223 119.800 0.019 0.000 2.364 17 Q HA -0.002 4.338 4.340 0.000 0.000 0.209 17 Q C 2.573 178.627 176.000 0.090 0.000 0.977 17 Q CA 1.120 56.919 55.803 -0.007 0.000 0.885 17 Q CB -0.187 28.465 28.738 -0.143 0.000 0.941 17 Q HN 0.496 nan 8.270 nan 0.000 0.464 18 A N -0.325 122.532 122.820 0.061 0.000 2.238 18 A HA 0.326 4.646 4.320 0.000 0.000 0.210 18 A C 1.619 179.248 177.584 0.074 0.000 1.179 18 A CA 0.785 52.859 52.037 0.062 0.000 0.827 18 A CB 0.275 19.291 19.000 0.027 0.000 0.856 18 A HN 0.212 nan 8.150 nan 0.000 0.488 19 A N -0.881 121.993 122.820 0.090 0.000 2.564 19 A HA 0.420 4.740 4.320 0.000 0.000 0.279 19 A C 0.576 178.211 177.584 0.085 0.000 1.232 19 A CA 0.202 52.281 52.037 0.071 0.000 0.950 19 A CB -0.264 18.766 19.000 0.050 0.000 1.138 19 A HN 0.325 nan 8.150 nan 0.000 0.526 20 N N -0.092 118.702 118.700 0.156 0.000 2.732 20 N HA -0.140 4.600 4.740 0.000 0.000 0.250 20 N C -0.540 175.007 175.510 0.061 0.000 1.097 20 N CA 1.224 54.322 53.050 0.079 0.000 0.812 20 N CB -1.040 37.412 38.487 -0.058 0.000 1.148 20 N HN 0.478 nan 8.380 nan 0.000 0.572 21 K N 0.436 120.927 120.400 0.152 0.000 2.453 21 K HA 0.204 4.524 4.320 0.000 0.000 0.280 21 K C 1.389 178.091 176.600 0.170 0.000 1.045 21 K CA 0.715 57.071 56.287 0.115 0.000 1.059 21 K CB 0.219 32.778 32.500 0.099 0.000 0.901 21 K HN 0.285 nan 8.250 nan 0.000 0.475 22 A N 2.384 125.258 122.820 0.091 0.000 2.019 22 A HA 0.037 4.357 4.320 0.000 0.000 0.219 22 A C 0.931 178.601 177.584 0.143 0.000 1.164 22 A CA 1.936 54.039 52.037 0.109 0.000 0.644 22 A CB -0.056 18.971 19.000 0.044 0.000 0.805 22 A HN 0.824 nan 8.150 nan 0.000 0.449 23 A N -3.128 119.758 122.820 0.109 0.000 2.806 23 A HA 0.674 4.994 4.320 0.000 0.000 0.310 23 A C -1.003 176.622 177.584 0.069 0.000 1.169 23 A CA 0.255 52.346 52.037 0.092 0.000 0.621 23 A CB 0.297 19.343 19.000 0.077 0.000 1.412 23 A HN 1.480 nan 8.150 nan 0.000 0.576 24 V N -1.009 118.939 119.914 0.056 0.000 3.106 24 V HA 0.635 4.755 4.120 0.000 0.000 0.280 24 V C -0.705 175.412 176.094 0.038 0.000 1.525 24 V CA 0.530 62.854 62.300 0.040 0.000 0.999 24 V CB 1.757 33.598 31.823 0.030 0.000 1.186 24 V HN 1.769 nan 8.190 nan 0.000 0.448 25 T N 6.077 120.649 114.554 0.029 0.000 2.948 25 T HA 0.943 5.293 4.350 0.000 0.000 0.285 25 T C -0.662 174.050 174.700 0.020 0.000 1.019 25 T CA -0.033 62.085 62.100 0.029 0.000 1.013 25 T CB 1.194 70.077 68.868 0.026 0.000 1.117 25 T HN 1.549 nan 8.240 nan 0.000 0.533 26 M N 1.346 120.958 119.600 0.020 0.000 2.635 26 M HA 0.393 4.873 4.480 0.000 0.000 0.283 26 M C -3.131 173.178 176.300 0.015 0.000 1.014 26 M CA -1.619 53.688 55.300 0.012 0.000 0.850 26 M CB 1.636 34.237 32.600 0.002 0.000 1.798 26 M HN 0.273 nan 8.290 nan 0.000 0.552 27 P HA 0.084 nan 4.420 nan 0.000 0.264 27 P C 0.028 177.335 177.300 0.012 0.000 1.229 27 P CA 0.439 63.546 63.100 0.012 0.000 0.780 27 P CB 0.709 32.413 31.700 0.007 0.000 0.808 28 S N 3.100 118.813 115.700 0.022 0.000 2.598 28 S HA 0.467 4.937 4.470 0.000 0.000 0.256 28 S C 0.164 174.773 174.600 0.015 0.000 1.350 28 S CA -0.095 58.120 58.200 0.024 0.000 0.984 28 S CB -0.021 63.208 63.200 0.048 0.000 0.930 28 S HN 0.717 nan 8.310 nan 0.000 0.577 29 S N -1.007 114.700 115.700 0.013 0.000 2.606 29 S HA 0.338 4.808 4.470 0.000 0.000 0.290 29 S C 0.193 174.797 174.600 0.005 0.000 1.103 29 S CA -0.869 57.335 58.200 0.007 0.000 0.870 29 S CB 1.164 64.363 63.200 -0.001 0.000 1.077 29 S HN 0.654 nan 8.310 nan 0.000 0.448 30 K N 0.316 120.722 120.400 0.009 0.000 2.097 30 K HA -0.242 4.078 4.320 0.000 0.000 0.223 30 K C 1.581 178.180 176.600 -0.002 0.000 1.049 30 K CA 2.548 58.841 56.287 0.009 0.000 0.956 30 K CB -0.823 31.681 32.500 0.006 0.000 0.746 30 K HN 0.709 nan 8.250 nan 0.000 0.461 31 L N 1.377 122.592 121.223 -0.013 0.000 2.023 31 L HA -0.085 4.255 4.340 0.000 0.000 0.205 31 L C 2.213 179.056 176.870 -0.045 0.000 1.073 31 L CA 1.825 56.649 54.840 -0.028 0.000 0.745 31 L CB -0.597 41.444 42.059 -0.030 0.000 0.900 31 L HN 0.137 nan 8.230 nan 0.000 0.435 32 K N -1.028 119.346 120.400 -0.043 0.000 2.173 32 K HA -0.195 4.125 4.320 0.000 0.000 0.207 32 K C 1.823 178.369 176.600 -0.091 0.000 1.046 32 K CA 1.743 57.993 56.287 -0.062 0.000 0.929 32 K CB -0.323 32.153 32.500 -0.040 0.000 0.720 32 K HN 0.301 nan 8.250 nan 0.000 0.453 33 V N 0.738 120.620 119.914 -0.053 0.000 2.256 33 V HA -0.169 3.952 4.120 0.000 0.000 0.240 33 V C 2.321 178.356 176.094 -0.098 0.000 1.036 33 V CA 1.811 64.084 62.300 -0.045 0.000 1.008 33 V CB -0.821 31.039 31.823 0.063 0.000 0.648 33 V HN 0.328 nan 8.190 nan 0.000 0.453 34 A N 0.355 123.152 122.820 -0.039 0.000 1.927 34 A HA -0.258 4.062 4.320 0.000 0.000 0.220 34 A C 2.171 179.704 177.584 -0.084 0.000 1.185 34 A CA 2.415 54.432 52.037 -0.032 0.000 0.639 34 A CB -0.781 18.209 19.000 -0.015 0.000 0.820 34 A HN 0.561 nan 8.150 nan 0.000 0.451 35 I N -0.351 120.151 120.570 -0.112 0.000 2.286 35 I HA -0.283 3.887 4.170 0.000 0.000 0.248 35 I C 2.940 178.934 176.117 -0.204 0.000 1.115 35 I CA 0.941 62.165 61.300 -0.127 0.000 1.392 35 I CB -0.503 37.426 38.000 -0.119 0.000 1.065 35 I HN 0.359 nan 8.210 nan 0.000 0.418 36 A N 1.018 123.613 122.820 -0.374 0.000 1.958 36 A HA -0.306 4.014 4.320 0.000 0.000 0.221 36 A C 2.073 179.338 177.584 -0.533 0.000 1.178 36 A CA 2.405 54.021 52.037 -0.702 0.000 0.642 36 A CB -1.174 16.853 19.000 -1.623 0.000 0.816 36 A HN 0.551 nan 8.150 nan 0.000 0.453 37 N N -0.691 117.831 118.700 -0.297 0.000 2.013 37 N HA -0.170 4.570 4.740 0.000 0.000 0.195 37 N C 1.730 177.237 175.510 -0.005 0.000 1.051 37 N CA 1.615 54.651 53.050 -0.023 0.000 0.851 37 N CB -0.303 38.210 38.487 0.044 0.000 1.044 37 N HN 0.291 nan 8.380 nan 0.000 0.422 38 V N 1.967 121.872 119.914 -0.016 0.000 2.469 38 V HA -0.167 3.953 4.120 0.000 0.000 0.251 38 V C 1.987 178.125 176.094 0.074 0.000 1.064 38 V CA 1.303 63.617 62.300 0.024 0.000 1.066 38 V CB -0.414 31.422 31.823 0.021 0.000 0.667 38 V HN 0.313 nan 8.190 nan 0.000 0.461 39 L N 0.029 121.279 121.223 0.046 0.000 2.109 39 L HA -0.094 4.246 4.340 0.000 0.000 0.207 39 L C 2.436 179.386 176.870 0.134 0.000 1.086 39 L CA 2.322 57.253 54.840 0.152 0.000 0.760 39 L CB -1.250 40.818 42.059 0.014 0.000 0.910 39 L HN 0.452 nan 8.230 nan 0.000 0.437 40 K N 0.541 120.975 120.400 0.057 0.000 2.098 40 K HA -0.115 4.205 4.320 0.000 0.000 0.203 40 K C 1.589 178.200 176.600 0.019 0.000 1.051 40 K CA 0.837 57.170 56.287 0.077 0.000 0.957 40 K CB 0.168 32.781 32.500 0.187 0.000 0.738 40 K HN 0.299 nan 8.250 nan 0.000 0.447 41 E N 0.396 120.608 120.200 0.020 0.000 2.409 41 E HA -0.101 4.249 4.350 0.000 0.000 0.198 41 E C 0.665 177.213 176.600 -0.086 0.000 1.024 41 E CA 0.473 56.864 56.400 -0.015 0.000 0.861 41 E CB 0.279 29.984 29.700 0.009 0.000 0.788 41 E HN 0.256 nan 8.360 nan 0.000 0.521 42 E N -0.128 119.982 120.200 -0.149 0.000 2.501 42 E HA 0.108 4.458 4.350 0.000 0.000 0.200 42 E C 0.363 176.500 176.600 -0.772 0.000 1.016 42 E CA -0.060 56.127 56.400 -0.356 0.000 0.921 42 E CB 0.864 30.434 29.700 -0.217 0.000 1.034 42 E HN 0.255 nan 8.360 nan 0.000 0.468 43 G N 1.525 110.038 108.800 -0.479 0.000 2.392 43 G HA2 -0.267 3.693 3.960 0.000 0.000 0.290 43 G HA3 -0.267 3.693 3.960 0.000 0.000 0.290 43 G C 0.093 174.641 174.900 -0.587 0.000 1.032 43 G CA 0.189 45.022 45.100 -0.445 0.000 1.269 43 G HN 0.239 nan 8.290 nan 0.000 0.511 44 F N -0.737 119.188 119.950 -0.042 0.000 2.880 44 F HA 0.356 4.883 4.527 0.000 0.000 0.346 44 F C 1.129 176.893 175.800 -0.060 0.000 1.054 44 F CA -0.048 57.914 58.000 -0.063 0.000 1.151 44 F CB 0.364 39.321 39.000 -0.073 0.000 1.066 44 F HN 0.471 nan 8.300 nan 0.000 0.566 45 I N -3.908 116.735 120.570 0.121 0.000 2.841 45 I HA 0.441 4.611 4.170 0.000 0.000 0.298 45 I C 0.842 177.013 176.117 0.089 0.000 1.304 45 I CA -0.863 60.492 61.300 0.091 0.000 1.019 45 I CB 1.874 39.930 38.000 0.094 0.000 1.282 45 I HN -0.354 nan 8.210 nan 0.000 0.432 46 E N 1.745 122.003 120.200 0.096 0.000 2.038 46 E HA -0.114 4.236 4.350 0.000 0.000 0.195 46 E C -0.181 176.481 176.600 0.104 0.000 1.000 46 E CA 1.869 58.325 56.400 0.093 0.000 0.803 46 E CB 0.071 29.829 29.700 0.098 0.000 0.750 46 E HN 0.855 nan 8.360 nan 0.000 0.448 47 D N -3.379 117.106 120.400 0.142 0.000 2.871 47 D HA 0.249 4.889 4.640 0.000 0.000 0.330 47 D C -1.614 174.857 176.300 0.284 0.000 1.364 47 D CA -0.443 53.673 54.000 0.193 0.000 0.759 47 D CB 0.431 41.273 40.800 0.071 0.000 1.325 47 D HN -0.059 nan 8.370 nan 0.000 0.452 48 F N -0.597 119.364 119.950 0.018 0.000 2.715 48 F HA 0.802 5.329 4.527 0.000 0.000 0.318 48 F C -1.733 174.075 175.800 0.013 0.000 1.141 48 F CA -0.867 57.143 58.000 0.016 0.000 0.950 48 F CB 1.645 40.654 39.000 0.015 0.000 1.374 48 F HN 0.299 nan 8.300 nan 0.000 0.477 49 K N 2.090 122.466 120.400 -0.039 0.000 2.636 49 K HA 0.380 4.700 4.320 0.000 0.000 0.286 49 K C -2.215 174.399 176.600 0.024 0.000 1.100 49 K CA -0.617 55.585 56.287 -0.143 0.000 0.991 49 K CB 2.092 34.519 32.500 -0.122 0.000 1.323 49 K HN 0.947 nan 8.250 nan 0.000 0.478 50 V N 4.939 124.888 119.914 0.057 0.000 2.377 50 V HA 0.139 4.259 4.120 0.000 0.000 0.254 50 V C -0.736 175.377 176.094 0.032 0.000 1.060 50 V CA 0.538 62.885 62.300 0.079 0.000 1.068 50 V CB -0.044 31.840 31.823 0.101 0.000 1.113 50 V HN 0.689 nan 8.190 nan 0.000 0.484 51 E N 5.221 125.438 120.200 0.028 0.000 2.175 51 E HA 0.807 5.157 4.350 0.000 0.000 0.278 51 E C 0.207 176.817 176.600 0.017 0.000 0.969 51 E CA -0.032 56.377 56.400 0.014 0.000 0.796 51 E CB 1.803 31.509 29.700 0.010 0.000 1.104 51 E HN 1.019 nan 8.360 nan 0.000 0.395 52 G N 2.569 111.376 108.800 0.012 0.000 2.329 52 G HA2 0.050 4.010 3.960 0.000 0.000 0.308 52 G HA3 0.050 4.010 3.960 0.000 0.000 0.308 52 G C -0.836 174.070 174.900 0.010 0.000 1.587 52 G CA -0.624 44.483 45.100 0.012 0.000 0.978 52 G HN 0.519 nan 8.290 nan 0.000 0.685 53 D N -0.355 120.050 120.400 0.009 0.000 2.173 53 D HA 0.201 4.841 4.640 0.000 0.000 0.296 53 D C 1.860 178.165 176.300 0.008 0.000 1.140 53 D CA 1.223 55.228 54.000 0.007 0.000 0.952 53 D CB -0.809 39.994 40.800 0.006 0.000 1.021 53 D HN 0.583 nan 8.370 nan 0.000 0.344 54 T N -1.428 113.130 114.554 0.007 0.000 3.007 54 T HA -0.053 4.297 4.350 0.000 0.000 0.270 54 T C 0.278 174.983 174.700 0.009 0.000 1.107 54 T CA 0.586 62.691 62.100 0.008 0.000 1.118 54 T CB -0.327 68.545 68.868 0.006 0.000 0.889 54 T HN 0.107 nan 8.240 nan 0.000 0.506 55 K N 3.178 123.583 120.400 0.009 0.000 2.432 55 K HA 0.304 4.624 4.320 0.000 0.000 0.226 55 K C -2.860 173.748 176.600 0.013 0.000 1.057 55 K CA -1.868 54.425 56.287 0.010 0.000 1.034 55 K CB 1.386 33.891 32.500 0.009 0.000 1.561 55 K HN 0.317 nan 8.250 nan 0.000 0.492 56 P HA 0.166 nan 4.420 nan 0.000 0.276 56 P C -0.377 176.938 177.300 0.025 0.000 1.264 56 P CA 0.002 63.115 63.100 0.022 0.000 0.769 56 P CB 1.035 32.749 31.700 0.025 0.000 0.840 57 E N 2.299 122.516 120.200 0.028 0.000 3.099 57 E HA 0.588 4.938 4.350 0.000 0.000 0.259 57 E C -0.480 176.149 176.600 0.049 0.000 1.274 57 E CA -0.764 55.655 56.400 0.032 0.000 1.111 57 E CB 0.545 30.261 29.700 0.027 0.000 1.327 57 E HN 0.329 nan 8.360 nan 0.000 0.652 58 L N 0.936 122.193 121.223 0.055 0.000 2.549 58 L HA 0.246 4.586 4.340 0.000 0.000 0.260 58 L C -1.262 175.665 176.870 0.093 0.000 1.109 58 L CA -0.077 54.817 54.840 0.090 0.000 0.900 58 L CB 1.006 43.113 42.059 0.080 0.000 1.119 58 L HN 0.419 nan 8.230 nan 0.000 0.471 59 E N 2.756 123.012 120.200 0.094 0.000 2.351 59 E HA 0.204 4.554 4.350 0.000 0.000 0.266 59 E C -1.116 175.563 176.600 0.131 0.000 1.031 59 E CA -0.027 56.424 56.400 0.086 0.000 0.911 59 E CB 0.871 30.607 29.700 0.061 0.000 0.986 59 E HN 0.342 nan 8.360 nan 0.000 0.446 60 L N 4.703 125.991 121.223 0.109 0.000 2.372 60 L HA 0.282 4.622 4.340 0.000 0.000 0.274 60 L C -0.576 176.355 176.870 0.101 0.000 0.988 60 L CA -0.401 54.515 54.840 0.127 0.000 0.833 60 L CB 1.624 43.732 42.059 0.082 0.000 1.236 60 L HN 0.417 nan 8.230 nan 0.000 0.410 61 T N 2.794 117.417 114.554 0.115 0.000 2.780 61 T HA 0.539 4.889 4.350 0.000 0.000 0.294 61 T C 0.393 175.158 174.700 0.109 0.000 0.949 61 T CA -0.674 61.490 62.100 0.108 0.000 1.074 61 T CB 0.798 69.727 68.868 0.103 0.000 0.910 61 T HN 0.382 nan 8.240 nan 0.000 0.501 62 L N 2.025 123.323 121.223 0.126 0.000 2.475 62 L HA 0.524 4.864 4.340 0.000 0.000 0.250 62 L C 0.546 177.479 176.870 0.105 0.000 1.224 62 L CA 0.236 55.126 54.840 0.084 0.000 0.821 62 L CB 0.268 42.389 42.059 0.104 0.000 1.141 62 L HN 0.827 nan 8.230 nan 0.000 0.494 63 K N -0.027 120.333 120.400 -0.066 0.000 2.507 63 K HA 0.488 4.808 4.320 0.000 0.000 0.251 63 K C -1.993 174.518 176.600 -0.148 0.000 0.943 63 K CA -0.517 55.787 56.287 0.028 0.000 0.794 63 K CB 1.089 33.615 32.500 0.043 0.000 1.188 63 K HN 0.307 nan 8.250 nan 0.000 0.428 64 Y N 3.251 123.616 120.300 0.108 0.000 2.462 64 Y HA 0.401 4.951 4.550 -0.000 0.000 0.346 64 Y C -0.106 175.910 175.900 0.192 0.000 0.976 64 Y CA -0.895 57.281 58.100 0.126 0.000 1.044 64 Y CB 1.241 39.748 38.460 0.078 0.000 1.230 64 Y HN 0.572 nan 8.280 nan 0.000 0.455 65 F N 0.895 120.936 119.950 0.152 0.000 2.812 65 F HA 0.205 4.732 4.527 -0.000 0.000 0.169 65 F C 1.800 177.653 175.800 0.089 0.000 1.243 65 F CA 0.229 58.285 58.000 0.094 0.000 0.926 65 F CB -0.180 38.854 39.000 0.057 0.000 2.170 65 F HN 0.461 nan 8.300 nan 0.000 0.587 66 Q N 0.428 120.032 119.800 -0.327 0.000 1.800 66 Q HA -0.167 4.173 4.340 0.000 0.000 0.292 66 Q C 1.707 177.665 176.000 -0.071 0.000 1.027 66 Q CA 2.420 58.049 55.803 -0.291 0.000 0.890 66 Q CB -1.340 27.350 28.738 -0.080 0.000 0.968 66 Q HN 0.834 nan 8.270 nan 0.000 0.415 67 G N -0.542 108.280 108.800 0.036 0.000 2.797 67 G HA2 0.071 4.031 3.960 0.000 0.000 0.211 67 G HA3 0.071 4.031 3.960 0.000 0.000 0.211 67 G C 0.298 175.275 174.900 0.128 0.000 1.236 67 G CA -0.191 44.942 45.100 0.054 0.000 0.833 67 G HN 0.117 nan 8.290 nan 0.000 0.624 68 K N 0.807 121.293 120.400 0.144 0.000 2.136 68 K HA 0.639 4.959 4.320 0.000 0.000 0.237 68 K C 1.056 177.798 176.600 0.237 0.000 1.048 68 K CA 0.251 56.645 56.287 0.179 0.000 0.880 68 K CB 0.340 32.911 32.500 0.119 0.000 1.105 68 K HN 0.307 nan 8.250 nan 0.000 0.507 69 A N -0.350 122.561 122.820 0.152 0.000 2.529 69 A HA 0.127 4.447 4.320 0.000 0.000 0.243 69 A C 0.950 178.532 177.584 -0.004 0.000 1.781 69 A CA 1.062 53.040 52.037 -0.098 0.000 0.877 69 A CB -0.533 18.266 19.000 -0.334 0.000 1.601 69 A HN 0.651 nan 8.150 nan 0.000 0.674 70 V N -3.289 116.586 119.914 -0.066 0.000 3.451 70 V HA 0.332 4.452 4.120 0.000 0.000 0.288 70 V C 0.191 176.322 176.094 0.062 0.000 1.502 70 V CA 0.488 62.807 62.300 0.031 0.000 1.026 70 V CB -0.273 31.578 31.823 0.047 0.000 0.840 70 V HN 1.047 nan 8.190 nan 0.000 0.437 71 V N -0.603 119.299 119.914 -0.019 0.000 2.294 71 V HA 0.527 4.647 4.120 0.000 0.000 0.272 71 V C 1.409 177.461 176.094 -0.070 0.000 1.027 71 V CA 0.187 62.444 62.300 -0.072 0.000 0.823 71 V CB 1.109 32.833 31.823 -0.166 0.000 1.030 71 V HN 0.425 nan 8.190 nan 0.000 0.457 72 E N 3.707 123.887 120.200 -0.033 0.000 2.118 72 E HA -0.125 4.225 4.350 0.000 0.000 0.195 72 E C 0.602 177.179 176.600 -0.038 0.000 0.992 72 E CA 1.681 58.076 56.400 -0.007 0.000 0.804 72 E CB 0.368 30.091 29.700 0.038 0.000 0.741 72 E HN 0.836 nan 8.360 nan 0.000 0.458 73 S N -1.096 114.539 115.700 -0.108 0.000 2.658 73 S HA 0.337 4.807 4.470 0.000 0.000 0.312 73 S C -1.538 172.812 174.600 -0.417 0.000 1.006 73 S CA -0.666 57.429 58.200 -0.175 0.000 0.855 73 S CB 0.611 63.773 63.200 -0.063 0.000 1.053 73 S HN 0.284 nan 8.310 nan 0.000 0.455 74 I N 4.123 124.446 120.570 -0.411 0.000 2.563 74 I HA 0.536 4.706 4.170 0.000 0.000 0.276 74 I C -0.901 174.973 176.117 -0.405 0.000 1.074 74 I CA -0.201 60.782 61.300 -0.528 0.000 1.124 74 I CB 1.033 38.791 38.000 -0.403 0.000 1.225 74 I HN 0.672 nan 8.210 nan 0.000 0.482 75 Q N 5.229 124.742 119.800 -0.478 0.000 2.301 75 Q HA 0.489 4.830 4.340 0.000 0.000 0.267 75 Q C -0.522 175.381 176.000 -0.162 0.000 1.035 75 Q CA -0.572 55.093 55.803 -0.229 0.000 0.856 75 Q CB 1.597 30.271 28.738 -0.106 0.000 1.337 75 Q HN 0.666 nan 8.270 nan 0.000 0.450 76 R N 1.233 121.677 120.500 -0.093 0.000 2.738 76 R HA 0.332 4.672 4.340 0.000 0.000 0.268 76 R C -0.404 175.885 176.300 -0.019 0.000 1.062 76 R CA 0.543 56.605 56.100 -0.063 0.000 1.158 76 R CB 0.365 30.632 30.300 -0.055 0.000 1.046 76 R HN 0.596 nan 8.270 nan 0.000 0.493 77 V N 0.148 120.051 119.914 -0.018 0.000 3.161 77 V HA 0.087 4.207 4.120 0.000 0.000 0.228 77 V C 0.906 176.985 176.094 -0.025 0.000 1.415 77 V CA 0.828 63.128 62.300 0.000 0.000 1.285 77 V CB 0.649 32.485 31.823 0.022 0.000 1.100 77 V HN 0.783 nan 8.190 nan 0.000 0.478 78 S N 1.513 117.180 115.700 -0.054 0.000 2.679 78 S HA 0.135 4.605 4.470 0.000 0.000 0.233 78 S C 0.908 175.471 174.600 -0.062 0.000 0.951 78 S CA -0.565 57.583 58.200 -0.086 0.000 0.973 78 S CB -0.594 62.519 63.200 -0.146 0.000 0.778 78 S HN 0.599 nan 8.310 nan 0.000 0.477 79 R N 1.578 122.055 120.500 -0.038 0.000 2.705 79 R HA 0.098 4.438 4.340 0.000 0.000 0.264 79 R C -2.303 173.989 176.300 -0.014 0.000 0.988 79 R CA -0.729 55.355 56.100 -0.026 0.000 1.103 79 R CB -1.072 29.218 30.300 -0.017 0.000 0.950 79 R HN 0.176 nan 8.270 nan 0.000 0.427 80 P HA -0.008 nan 4.420 nan 0.000 0.275 80 P C 0.347 177.654 177.300 0.012 0.000 1.270 80 P CA 0.424 63.526 63.100 0.004 0.000 0.791 80 P CB 0.159 31.860 31.700 0.001 0.000 1.089 81 G N -0.770 108.042 108.800 0.019 0.000 2.233 81 G HA2 -0.195 3.765 3.960 0.000 0.000 0.270 81 G HA3 -0.195 3.765 3.960 0.000 0.000 0.270 81 G C 0.235 175.149 174.900 0.024 0.000 1.011 81 G CA 0.416 45.528 45.100 0.020 0.000 0.762 81 G HN 0.646 nan 8.290 nan 0.000 0.511 82 L N -1.004 120.240 121.223 0.036 0.000 2.414 82 L HA 0.101 4.441 4.340 0.000 0.000 0.297 82 L C 0.478 177.383 176.870 0.059 0.000 1.255 82 L CA -0.320 54.546 54.840 0.043 0.000 0.659 82 L CB -0.893 41.182 42.059 0.027 0.000 0.949 82 L HN 0.393 nan 8.230 nan 0.000 0.518 83 R N 0.907 121.464 120.500 0.094 0.000 2.502 83 R HA 0.361 4.701 4.340 0.000 0.000 0.292 83 R C -0.031 176.373 176.300 0.174 0.000 0.998 83 R CA 0.221 56.383 56.100 0.105 0.000 1.056 83 R CB 0.874 31.300 30.300 0.209 0.000 0.939 83 R HN 0.283 nan 8.270 nan 0.000 0.411 84 I N 3.506 124.078 120.570 0.003 0.000 2.437 84 I HA 0.308 4.478 4.170 0.000 0.000 0.298 84 I C -0.535 175.527 176.117 -0.091 0.000 0.984 84 I CA -0.692 60.643 61.300 0.059 0.000 1.214 84 I CB 0.894 38.898 38.000 0.006 0.000 1.365 84 I HN 0.412 nan 8.210 nan 0.000 0.469 85 Y N 4.765 125.065 120.300 -0.000 0.000 2.605 85 Y HA 0.638 5.188 4.550 0.000 0.000 0.343 85 Y C -0.170 175.730 175.900 -0.000 0.000 1.036 85 Y CA -1.042 57.057 58.100 -0.000 0.000 1.065 85 Y CB 1.614 40.073 38.460 -0.001 0.000 1.288 85 Y HN 0.305 nan 8.280 nan 0.000 0.481 86 K N 0.508 121.001 120.400 0.156 0.000 2.548 86 K HA 0.544 4.864 4.320 0.000 0.000 0.282 86 K C -1.227 175.416 176.600 0.072 0.000 1.006 86 K CA -1.074 55.265 56.287 0.086 0.000 0.892 86 K CB 2.752 35.278 32.500 0.044 0.000 1.499 86 K HN 0.669 nan 8.250 nan 0.000 0.433 87 R N 0.995 121.522 120.500 0.046 0.000 2.720 87 R HA 0.238 4.578 4.340 0.000 0.000 0.272 87 R C 1.310 177.625 176.300 0.025 0.000 0.991 87 R CA -0.696 55.425 56.100 0.035 0.000 1.010 87 R CB 1.165 31.480 30.300 0.025 0.000 1.141 87 R HN 0.526 nan 8.270 nan 0.000 0.494 88 K N 1.520 121.932 120.400 0.021 0.000 2.113 88 K HA -0.193 4.127 4.320 0.000 0.000 0.208 88 K C 0.057 176.663 176.600 0.012 0.000 1.047 88 K CA 2.424 58.720 56.287 0.015 0.000 0.928 88 K CB -0.170 32.338 32.500 0.013 0.000 0.716 88 K HN 0.788 nan 8.250 nan 0.000 0.446 89 D N 0.117 120.524 120.400 0.011 0.000 2.706 89 D HA 0.064 4.704 4.640 0.000 0.000 0.236 89 D C -0.540 175.765 176.300 0.008 0.000 1.231 89 D CA -0.418 53.587 54.000 0.008 0.000 0.828 89 D CB 0.081 40.885 40.800 0.006 0.000 1.015 89 D HN 0.347 nan 8.370 nan 0.000 0.484 90 E N 0.833 121.039 120.200 0.010 0.000 2.656 90 E HA 0.228 4.578 4.350 0.000 0.000 0.395 90 E C -1.812 174.795 176.600 0.011 0.000 1.028 90 E CA -0.447 55.959 56.400 0.010 0.000 0.728 90 E CB 0.309 30.017 29.700 0.014 0.000 1.577 90 E HN 0.248 nan 8.360 nan 0.000 0.384 91 L N 3.342 124.568 121.223 0.005 0.000 2.465 91 L HA 0.632 4.972 4.340 0.000 0.000 0.257 91 L C -2.061 174.806 176.870 -0.004 0.000 0.988 91 L CA -1.755 53.087 54.840 0.003 0.000 0.827 91 L CB 2.001 44.063 42.059 0.006 0.000 1.397 91 L HN 0.424 nan 8.230 nan 0.000 0.410 92 P HA 0.153 nan 4.420 nan 0.000 0.273 92 P C -0.608 176.680 177.300 -0.019 0.000 1.250 92 P CA -0.303 62.784 63.100 -0.022 0.000 0.793 92 P CB 1.742 33.426 31.700 -0.026 0.000 1.011 93 K N -0.611 119.769 120.400 -0.034 0.000 2.403 93 K HA 0.229 4.549 4.320 0.000 0.000 0.199 93 K C -0.499 176.085 176.600 -0.028 0.000 1.199 93 K CA 0.268 56.541 56.287 -0.024 0.000 0.924 93 K CB 0.133 32.617 32.500 -0.027 0.000 1.137 93 K HN 0.213 nan 8.250 nan 0.000 0.510 94 V N 2.264 122.133 119.914 -0.075 0.000 3.548 94 V HA -0.247 3.873 4.120 0.000 0.000 0.496 94 V C -0.035 176.028 176.094 -0.052 0.000 0.682 94 V CA 1.176 63.412 62.300 -0.107 0.000 2.033 94 V CB -1.160 30.655 31.823 -0.014 0.000 2.463 94 V HN 0.646 nan 8.190 nan 0.000 0.506 95 M N 1.868 121.421 119.600 -0.078 0.000 2.375 95 M HA -0.331 4.149 4.480 0.000 0.000 0.197 95 M C 1.012 177.301 176.300 -0.017 0.000 0.414 95 M CA 1.538 56.819 55.300 -0.032 0.000 0.442 95 M CB -1.190 31.415 32.600 0.009 0.000 1.527 95 M HN 2.417 nan 8.290 nan 0.000 0.864 96 A N -1.898 120.906 122.820 -0.027 0.000 2.869 96 A HA 0.006 4.326 4.320 0.000 0.000 0.280 96 A C 1.585 179.166 177.584 -0.006 0.000 1.458 96 A CA 1.756 53.783 52.037 -0.017 0.000 0.776 96 A CB -2.108 16.883 19.000 -0.014 0.000 1.028 96 A HN 2.070 nan 8.150 nan 0.000 0.547 97 G N -2.465 106.336 108.800 0.001 0.000 2.308 97 G HA2 -0.295 3.665 3.960 0.000 0.000 0.221 97 G HA3 -0.295 3.665 3.960 0.000 0.000 0.221 97 G C 1.026 175.941 174.900 0.025 0.000 1.032 97 G CA 0.509 45.617 45.100 0.012 0.000 0.623 97 G HN 1.238 nan 8.290 nan 0.000 0.506 98 L N 1.334 122.571 121.223 0.024 0.000 2.129 98 L HA 0.171 4.511 4.340 0.000 0.000 0.212 98 L C 1.973 178.890 176.870 0.077 0.000 1.087 98 L CA 1.398 56.258 54.840 0.034 0.000 0.757 98 L CB -0.832 41.244 42.059 0.027 0.000 0.896 98 L HN 0.522 nan 8.230 nan 0.000 0.434 99 G N -0.356 108.502 108.800 0.096 0.000 2.509 99 G HA2 0.579 4.539 3.960 0.000 0.000 0.328 99 G HA3 0.579 4.539 3.960 0.000 0.000 0.328 99 G C -0.940 174.053 174.900 0.155 0.000 1.194 99 G CA -0.440 44.759 45.100 0.165 0.000 0.967 99 G HN 0.069 nan 8.290 nan 0.000 0.488 100 I N -2.281 118.412 120.570 0.205 0.000 2.910 100 I HA 0.894 5.064 4.170 0.000 0.000 0.310 100 I C -0.159 176.025 176.117 0.111 0.000 1.043 100 I CA -1.603 59.789 61.300 0.154 0.000 1.053 100 I CB 2.527 40.652 38.000 0.208 0.000 1.242 100 I HN 0.673 nan 8.210 nan 0.000 0.452 101 A N 4.276 127.144 122.820 0.079 0.000 2.522 101 A HA 0.641 4.961 4.320 0.000 0.000 0.285 101 A C -0.375 177.226 177.584 0.027 0.000 1.198 101 A CA -0.523 51.551 52.037 0.061 0.000 0.742 101 A CB 0.408 19.447 19.000 0.065 0.000 1.176 101 A HN 1.519 nan 8.150 nan 0.000 0.444 102 V N 1.069 120.985 119.914 0.004 0.000 2.584 102 V HA 0.378 4.498 4.120 0.000 0.000 0.303 102 V C -0.087 175.995 176.094 -0.020 0.000 1.035 102 V CA 0.132 62.425 62.300 -0.011 0.000 1.172 102 V CB 0.173 31.974 31.823 -0.036 0.000 0.896 102 V HN 0.624 nan 8.190 nan 0.000 0.486 103 V N 4.644 124.548 119.914 -0.017 0.000 2.419 103 V HA 0.320 4.440 4.120 0.000 0.000 0.287 103 V C 0.405 176.483 176.094 -0.028 0.000 1.017 103 V CA -0.018 62.266 62.300 -0.027 0.000 0.844 103 V CB 1.411 33.226 31.823 -0.013 0.000 1.011 103 V HN 1.098 nan 8.190 nan 0.000 0.429 104 S N 4.530 120.203 115.700 -0.045 0.000 2.465 104 S HA 0.229 4.699 4.470 0.000 0.000 0.307 104 S C 0.637 175.224 174.600 -0.022 0.000 1.187 104 S CA 0.122 58.300 58.200 -0.037 0.000 1.141 104 S CB -0.096 63.072 63.200 -0.053 0.000 1.108 104 S HN 1.021 nan 8.310 nan 0.000 0.525 105 T N 1.845 116.396 114.554 -0.006 0.000 2.897 105 T HA 0.360 4.710 4.350 0.000 0.000 0.278 105 T C 1.336 176.043 174.700 0.012 0.000 0.981 105 T CA -0.211 61.893 62.100 0.007 0.000 0.973 105 T CB 1.098 69.971 68.868 0.009 0.000 1.092 105 T HN 0.430 nan 8.240 nan 0.000 0.543 106 S N -0.241 115.471 115.700 0.020 0.000 2.474 106 S HA -0.008 4.462 4.470 0.000 0.000 0.235 106 S C 1.198 175.807 174.600 0.015 0.000 0.997 106 S CA 0.479 58.691 58.200 0.020 0.000 0.949 106 S CB -0.487 62.727 63.200 0.023 0.000 0.766 106 S HN 0.620 nan 8.310 nan 0.000 0.517 107 K N 1.078 121.485 120.400 0.012 0.000 2.399 107 K HA 0.410 4.730 4.320 0.000 0.000 0.204 107 K C 0.733 177.339 176.600 0.009 0.000 1.023 107 K CA 0.454 56.747 56.287 0.011 0.000 1.127 107 K CB 0.397 32.903 32.500 0.010 0.000 0.856 107 K HN 0.403 nan 8.250 nan 0.000 0.514 108 G N -0.101 108.704 108.800 0.008 0.000 2.355 108 G HA2 -0.128 3.832 3.960 0.000 0.000 0.619 108 G HA3 -0.128 3.832 3.960 0.000 0.000 0.619 108 G C -1.326 173.574 174.900 0.000 0.000 1.337 108 G CA -1.038 44.065 45.100 0.005 0.000 0.993 108 G HN -0.146 nan 8.290 nan 0.000 0.599 109 V N 1.591 121.503 119.914 -0.004 0.000 2.313 109 V HA 0.462 4.582 4.120 0.000 0.000 0.252 109 V C 0.778 176.869 176.094 -0.004 0.000 1.112 109 V CA 0.243 62.537 62.300 -0.010 0.000 0.984 109 V CB -0.001 31.810 31.823 -0.020 0.000 1.157 109 V HN 0.618 nan 8.190 nan 0.000 0.493 110 M N 2.884 122.483 119.600 -0.001 0.000 2.278 110 M HA 0.511 4.991 4.480 0.000 0.000 0.227 110 M C 0.864 177.169 176.300 0.009 0.000 1.138 110 M CA 0.028 55.331 55.300 0.006 0.000 1.014 110 M CB 0.892 33.497 32.600 0.007 0.000 1.289 110 M HN 0.638 nan 8.290 nan 0.000 0.567 111 T N -2.786 111.778 114.554 0.016 0.000 2.922 111 T HA 0.315 4.665 4.350 0.000 0.000 0.281 111 T C 0.690 175.403 174.700 0.022 0.000 1.005 111 T CA -0.390 61.725 62.100 0.026 0.000 0.982 111 T CB 0.622 69.514 68.868 0.040 0.000 1.158 111 T HN 0.734 nan 8.240 nan 0.000 0.566 112 D N 0.340 120.757 120.400 0.029 0.000 2.116 112 D HA -0.245 4.395 4.640 0.000 0.000 0.193 112 D C 1.830 178.141 176.300 0.017 0.000 0.998 112 D CA 1.222 55.236 54.000 0.022 0.000 0.836 112 D CB -0.237 40.580 40.800 0.029 0.000 0.951 112 D HN 0.630 nan 8.370 nan 0.000 0.449 113 R N 0.997 121.508 120.500 0.019 0.000 2.066 113 R HA 0.112 4.452 4.340 0.000 0.000 0.224 113 R C 2.423 178.730 176.300 0.011 0.000 1.122 113 R CA 0.985 57.093 56.100 0.013 0.000 0.974 113 R CB -0.379 29.928 30.300 0.012 0.000 0.871 113 R HN 0.153 nan 8.270 nan 0.000 0.435 114 A N 0.886 123.713 122.820 0.012 0.000 2.139 114 A HA -0.120 4.200 4.320 0.000 0.000 0.221 114 A C 2.157 179.746 177.584 0.009 0.000 1.159 114 A CA 1.691 53.734 52.037 0.010 0.000 0.662 114 A CB -0.481 18.526 19.000 0.011 0.000 0.796 114 A HN 0.574 nan 8.150 nan 0.000 0.463 115 A N -0.142 122.684 122.820 0.010 0.000 1.843 115 A HA -0.039 4.281 4.320 0.000 0.000 0.213 115 A C 2.175 179.765 177.584 0.009 0.000 1.202 115 A CA 1.124 53.167 52.037 0.009 0.000 0.607 115 A CB -0.477 18.529 19.000 0.009 0.000 0.847 115 A HN 0.488 nan 8.150 nan 0.000 0.445 116 R N -0.418 120.087 120.500 0.008 0.000 2.119 116 R HA -0.240 4.100 4.340 0.000 0.000 0.246 116 R C 2.562 178.866 176.300 0.007 0.000 1.146 116 R CA 1.807 57.911 56.100 0.007 0.000 0.962 116 R CB -0.476 29.827 30.300 0.006 0.000 0.863 116 R HN 0.793 nan 8.270 nan 0.000 0.442 117 Q N 0.572 120.375 119.800 0.006 0.000 1.998 117 Q HA -0.244 4.096 4.340 0.000 0.000 0.209 117 Q C 2.087 178.090 176.000 0.006 0.000 1.002 117 Q CA 2.277 58.083 55.803 0.005 0.000 0.858 117 Q CB -0.235 28.506 28.738 0.005 0.000 0.932 117 Q HN 0.407 nan 8.270 nan 0.000 0.416 118 A N -0.422 122.402 122.820 0.007 0.000 1.978 118 A HA -0.028 4.292 4.320 0.000 0.000 0.220 118 A C 1.715 179.303 177.584 0.008 0.000 1.170 118 A CA 1.984 54.025 52.037 0.007 0.000 0.636 118 A CB -0.793 18.212 19.000 0.008 0.000 0.810 118 A HN 0.904 nan 8.150 nan 0.000 0.448 119 G N -2.964 105.842 108.800 0.008 0.000 2.148 119 G HA2 -0.125 3.835 3.960 0.000 0.000 0.203 119 G HA3 -0.125 3.835 3.960 0.000 0.000 0.203 119 G C 0.000 174.907 174.900 0.011 0.000 0.993 119 G CA 0.160 45.265 45.100 0.009 0.000 0.661 119 G HN 0.304 nan 8.290 nan 0.000 0.518 120 L N -0.326 120.904 121.223 0.013 0.000 2.472 120 L HA 0.807 5.147 4.340 0.000 0.000 0.256 120 L C 1.393 178.275 176.870 0.019 0.000 1.111 120 L CA 0.895 55.745 54.840 0.016 0.000 0.800 120 L CB 1.053 43.121 42.059 0.016 0.000 1.286 120 L HN 0.534 nan 8.230 nan 0.000 0.479 121 G N -1.175 107.640 108.800 0.026 0.000 5.432 121 G HA2 0.290 4.250 3.960 0.000 0.000 0.221 121 G HA3 0.290 4.250 3.960 0.000 0.000 0.221 121 G C 0.777 175.703 174.900 0.044 0.000 0.809 121 G CA 0.312 45.431 45.100 0.032 0.000 0.700 121 G HN 0.824 nan 8.290 nan 0.000 0.367 122 G N 0.917 109.737 108.800 0.034 0.000 2.908 122 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 122 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 122 G C 0.517 175.431 174.900 0.024 0.000 1.311 122 G CA 1.363 46.485 45.100 0.037 0.000 0.787 122 G HN 0.678 nan 8.290 nan 0.000 0.700 123 E N -0.694 119.475 120.200 -0.053 0.000 2.531 123 E HA 0.186 4.536 4.350 0.000 0.000 0.323 123 E C -0.953 175.562 176.600 -0.142 0.000 0.908 123 E CA -0.769 55.528 56.400 -0.172 0.000 0.792 123 E CB 1.035 30.507 29.700 -0.380 0.000 1.360 123 E HN 0.388 nan 8.360 nan 0.000 0.394 124 I N 4.275 124.783 120.570 -0.104 0.000 2.815 124 I HA 0.055 4.225 4.170 0.000 0.000 0.291 124 I C 0.061 176.121 176.117 -0.094 0.000 1.209 124 I CA 0.700 61.959 61.300 -0.068 0.000 1.431 124 I CB 0.382 38.361 38.000 -0.034 0.000 1.351 124 I HN 0.720 nan 8.210 nan 0.000 0.585 125 I N 4.817 125.346 120.570 -0.068 0.000 3.971 125 I HA 0.192 4.362 4.170 0.000 0.000 0.303 125 I C 0.132 176.217 176.117 -0.053 0.000 1.233 125 I CA 0.700 61.955 61.300 -0.076 0.000 1.346 125 I CB 0.324 38.277 38.000 -0.079 0.000 1.273 125 I HN 0.911 nan 8.210 nan 0.000 0.448 126 C N -1.211 118.070 119.300 -0.032 0.000 3.037 126 C HA 0.425 4.885 4.460 0.000 0.000 0.335 126 C C -1.061 173.941 174.990 0.019 0.000 1.333 126 C CA -1.336 57.671 59.018 -0.019 0.000 1.211 126 C CB 0.419 28.099 27.740 -0.100 0.000 1.377 126 C HN 0.400 nan 8.230 nan 0.000 0.451 127 Y N 0.773 121.015 120.300 -0.098 0.000 2.659 127 Y HA 0.970 5.520 4.550 -0.000 0.000 0.333 127 Y C -0.275 175.520 175.900 -0.176 0.000 1.064 127 Y CA -0.664 57.370 58.100 -0.110 0.000 1.141 127 Y CB 1.034 39.447 38.460 -0.078 0.000 1.316 127 Y HN 1.541 nan 8.280 nan 0.000 0.509 128 V N -1.703 118.102 119.914 -0.182 0.000 3.165 128 V HA 0.961 5.081 4.120 0.000 0.000 0.309 128 V C 0.178 176.214 176.094 -0.097 0.000 1.267 128 V CA -1.188 60.848 62.300 -0.439 0.000 1.067 128 V CB 0.677 31.960 31.823 -0.901 0.000 1.082 128 V HN 1.370 nan 8.190 nan 0.000 0.451 129 A N 0.000 122.724 122.820 -0.160 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.082 52.037 0.076 0.000 0.836 129 A CB 0.000 19.042 19.000 0.070 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486