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 3dmo_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMTHHALI EAAKAAREKA YAPYSNFKVG AALVTNDGKV FHGCNVENAS DATA SEQUENCE YGLCNCAERT ALFSALAAGY RPGEFAAIAV VGETHGPIAP CGACRQVMIE DATA SEQUENCE LGKPTLEVVL TNMQGDVRVT SAGDLLPDAF YLA 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.261 175.328 -0.112 0.000 0.993 -2 H CA 0.000 55.993 56.048 -0.091 0.000 1.023 -2 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 -1 H N 0.958 119.948 119.070 -0.133 0.000 2.431 -1 H HA -0.126 4.431 4.556 0.002 0.000 0.297 -1 H C 0.644 175.756 175.328 -0.360 0.000 1.115 -1 H CA 1.935 57.800 56.048 -0.305 0.000 1.277 -1 H CB 0.182 29.684 29.762 -0.434 0.000 1.372 -1 H HN 0.737 nan 8.280 nan 0.000 0.516 0 H N -1.417 117.755 119.070 0.170 0.000 2.594 0 H HA 0.165 4.722 4.556 0.001 0.000 0.279 0 H C 0.050 175.450 175.328 0.120 0.000 1.042 0 H CA -0.103 56.018 56.048 0.122 0.000 1.177 0 H CB 0.450 30.270 29.762 0.097 0.000 1.524 0 H HN 0.162 nan 8.280 nan 0.000 0.537 1 M N 2.352 122.092 119.600 0.233 0.000 2.046 1 M HA 0.188 4.669 4.480 0.001 0.000 0.309 1 M C -0.058 176.399 176.300 0.261 0.000 0.935 1 M CA -0.600 54.828 55.300 0.214 0.000 0.915 1 M CB 0.842 33.543 32.600 0.168 0.000 1.474 1 M HN 0.040 nan 8.290 nan 0.000 0.415 2 T N 0.387 115.045 114.554 0.173 0.000 2.828 2 T HA 0.288 4.639 4.350 0.001 0.000 0.290 2 T C 1.016 175.835 174.700 0.199 0.000 1.019 2 T CA -0.160 62.029 62.100 0.147 0.000 1.031 2 T CB 0.537 69.481 68.868 0.128 0.000 1.001 2 T HN 0.654 nan 8.240 nan 0.000 0.531 3 H N -0.185 118.960 119.070 0.125 0.000 2.352 3 H HA -0.094 4.463 4.556 0.002 0.000 0.299 3 H C 2.106 177.470 175.328 0.060 0.000 1.097 3 H CA 2.148 58.237 56.048 0.068 0.000 1.311 3 H CB -0.681 29.126 29.762 0.074 0.000 1.377 3 H HN 0.851 nan 8.280 nan 0.000 0.504 4 H N 0.514 119.670 119.070 0.142 0.000 2.319 4 H HA -0.086 4.471 4.556 0.002 0.000 0.299 4 H C 2.074 177.433 175.328 0.051 0.000 1.092 4 H CA 1.475 57.568 56.048 0.074 0.000 1.302 4 H CB 0.111 29.905 29.762 0.053 0.000 1.373 4 H HN 0.348 nan 8.280 nan 0.000 0.497 5 A N 1.590 124.447 122.820 0.061 0.000 1.902 5 A HA -0.092 4.229 4.320 0.001 0.000 0.217 5 A C 2.785 180.346 177.584 -0.040 0.000 1.181 5 A CA 1.035 53.073 52.037 0.002 0.000 0.623 5 A CB -0.842 18.210 19.000 0.087 0.000 0.818 5 A HN 0.470 nan 8.150 nan 0.000 0.443 6 L N -0.620 120.598 121.223 -0.009 0.000 2.093 6 L HA -0.134 4.207 4.340 0.001 0.000 0.208 6 L C 2.424 179.249 176.870 -0.076 0.000 1.085 6 L CA 1.383 56.203 54.840 -0.034 0.000 0.755 6 L CB -0.343 41.693 42.059 -0.040 0.000 0.904 6 L HN 0.423 nan 8.230 nan 0.000 0.435 7 I N -0.495 120.016 120.570 -0.098 0.000 2.226 7 I HA -0.271 3.900 4.170 0.001 0.000 0.245 7 I C 2.477 178.496 176.117 -0.163 0.000 1.100 7 I CA 0.937 62.159 61.300 -0.129 0.000 1.374 7 I CB -0.210 37.719 38.000 -0.118 0.000 1.057 7 I HN 0.225 nan 8.210 nan 0.000 0.413 8 E N 0.841 120.909 120.200 -0.220 0.000 2.110 8 E HA -0.206 4.145 4.350 0.001 0.000 0.193 8 E C 2.297 178.821 176.600 -0.127 0.000 0.988 8 E CA 1.457 57.741 56.400 -0.194 0.000 0.804 8 E CB -0.303 29.259 29.700 -0.230 0.000 0.745 8 E HN 0.516 nan 8.360 nan 0.000 0.458 9 A N 1.206 123.972 122.820 -0.091 0.000 1.930 9 A HA -0.010 4.311 4.320 0.001 0.000 0.217 9 A C 2.399 179.841 177.584 -0.238 0.000 1.175 9 A CA 1.767 53.771 52.037 -0.055 0.000 0.627 9 A CB -0.456 18.595 19.000 0.085 0.000 0.815 9 A HN 0.257 nan 8.150 nan 0.000 0.443 10 A N 0.020 122.731 122.820 -0.181 0.000 1.933 10 A HA -0.151 4.169 4.320 0.001 0.000 0.218 10 A C 2.095 179.546 177.584 -0.221 0.000 1.175 10 A CA 1.772 53.687 52.037 -0.203 0.000 0.628 10 A CB -0.392 18.523 19.000 -0.142 0.000 0.814 10 A HN 0.543 nan 8.150 nan 0.000 0.444 11 K N -0.307 119.983 120.400 -0.185 0.000 2.097 11 K HA -0.002 4.319 4.320 0.001 0.000 0.205 11 K C 2.280 178.775 176.600 -0.174 0.000 1.050 11 K CA 1.002 57.193 56.287 -0.161 0.000 0.938 11 K CB -0.289 32.135 32.500 -0.128 0.000 0.718 11 K HN 0.433 nan 8.250 nan 0.000 0.442 12 A N 1.638 124.336 122.820 -0.203 0.000 1.930 12 A HA -0.099 4.222 4.320 0.001 0.000 0.217 12 A C 2.386 179.800 177.584 -0.283 0.000 1.175 12 A CA 1.739 53.662 52.037 -0.190 0.000 0.627 12 A CB -0.644 18.290 19.000 -0.111 0.000 0.815 12 A HN 0.317 nan 8.150 nan 0.000 0.443 13 A N -0.061 122.431 122.820 -0.547 0.000 1.883 13 A HA -0.209 4.112 4.320 0.001 0.000 0.217 13 A C 2.240 179.706 177.584 -0.196 0.000 1.186 13 A CA 1.873 53.634 52.037 -0.459 0.000 0.624 13 A CB -0.564 18.133 19.000 -0.504 0.000 0.822 13 A HN 0.568 nan 8.150 nan 0.000 0.444 14 R N -0.374 120.014 120.500 -0.187 0.000 2.117 14 R HA -0.178 4.163 4.340 0.001 0.000 0.243 14 R C 1.656 177.892 176.300 -0.107 0.000 1.143 14 R CA 1.677 57.692 56.100 -0.141 0.000 0.968 14 R CB -0.229 29.976 30.300 -0.159 0.000 0.863 14 R HN 0.465 nan 8.270 nan 0.000 0.444 15 E N 0.625 120.766 120.200 -0.098 0.000 2.265 15 E HA -0.169 4.182 4.350 0.001 0.000 0.196 15 E C 1.178 177.759 176.600 -0.032 0.000 0.996 15 E CA 1.163 57.525 56.400 -0.063 0.000 0.832 15 E CB 0.071 29.739 29.700 -0.054 0.000 0.756 15 E HN 0.444 nan 8.360 nan 0.000 0.491 16 K N 0.324 120.710 120.400 -0.023 0.000 2.404 16 K HA 0.225 4.546 4.320 0.001 0.000 0.194 16 K C 0.580 177.203 176.600 0.038 0.000 1.023 16 K CA -0.079 56.217 56.287 0.016 0.000 1.094 16 K CB 0.648 33.167 32.500 0.033 0.000 0.841 16 K HN -0.053 nan 8.250 nan 0.000 0.523 17 A N 1.240 124.068 122.820 0.014 0.000 2.555 17 A HA -0.087 4.234 4.320 0.001 0.000 0.233 17 A C -0.720 176.927 177.584 0.106 0.000 1.060 17 A CA 0.379 52.439 52.037 0.038 0.000 0.759 17 A CB -0.149 18.838 19.000 -0.022 0.000 0.995 17 A HN 0.368 nan 8.150 nan 0.000 0.506 18 Y N 1.909 122.210 120.300 0.000 0.000 2.721 18 Y HA 0.495 5.045 4.550 -0.001 0.000 0.328 18 Y C 0.292 176.203 175.900 0.019 0.000 1.003 18 Y CA -0.480 57.624 58.100 0.007 0.000 1.275 18 Y CB 0.517 38.994 38.460 0.028 0.000 1.097 18 Y HN 0.721 nan 8.280 nan 0.000 0.514 19 A N 8.017 130.664 122.820 -0.288 0.000 3.253 19 A HA 0.393 4.714 4.320 0.001 0.000 0.290 19 A C -2.339 175.044 177.584 -0.335 0.000 0.950 19 A CA -0.987 50.899 52.037 -0.252 0.000 0.986 19 A CB 0.122 19.070 19.000 -0.086 0.000 1.104 19 A HN 0.541 nan 8.150 nan 0.000 0.481 20 P HA -0.061 nan 4.420 nan 0.000 0.241 20 P C 0.468 177.426 177.300 -0.570 0.000 1.191 20 P CA 1.010 63.755 63.100 -0.591 0.000 0.771 20 P CB -0.010 31.224 31.700 -0.778 0.000 0.929 21 Y N 0.923 121.117 120.300 -0.176 0.000 2.266 21 Y HA -0.042 4.508 4.550 0.001 0.000 0.294 21 Y C 2.969 178.802 175.900 -0.112 0.000 1.127 21 Y CA 1.443 59.480 58.100 -0.105 0.000 1.140 21 Y CB -0.916 37.464 38.460 -0.133 0.000 1.071 21 Y HN 0.001 nan 8.280 nan 0.000 0.525 22 S N -0.785 114.907 115.700 -0.013 0.000 2.446 22 S HA -0.080 4.391 4.470 0.001 0.000 0.225 22 S C 0.803 175.425 174.600 0.036 0.000 1.016 22 S CA 0.510 58.703 58.200 -0.012 0.000 0.943 22 S CB -0.426 62.764 63.200 -0.017 0.000 0.786 22 S HN 0.491 nan 8.310 nan 0.000 0.508 23 N N 0.342 119.041 118.700 -0.003 0.000 2.714 23 N HA -0.186 4.555 4.740 0.001 0.000 0.250 23 N C -0.897 174.660 175.510 0.078 0.000 1.117 23 N CA 0.949 53.998 53.050 -0.000 0.000 0.719 23 N CB -1.763 36.720 38.487 -0.006 0.000 1.081 23 N HN 0.624 nan 8.380 nan 0.000 0.557 24 F N 1.723 121.629 119.950 -0.074 0.000 2.359 24 F HA 0.332 4.860 4.527 0.001 0.000 0.369 24 F C 0.243 176.007 175.800 -0.060 0.000 1.084 24 F CA -0.768 57.196 58.000 -0.059 0.000 1.096 24 F CB 0.611 39.577 39.000 -0.056 0.000 1.335 24 F HN -0.238 nan 8.300 nan 0.000 0.457 25 K N 4.976 125.159 120.400 -0.361 0.000 2.234 25 K HA 0.598 4.919 4.320 0.001 0.000 0.282 25 K C -1.011 175.343 176.600 -0.410 0.000 1.039 25 K CA -0.622 55.495 56.287 -0.283 0.000 0.928 25 K CB 1.921 34.300 32.500 -0.201 0.000 1.039 25 K HN 0.337 nan 8.250 nan 0.000 0.470 26 V N 1.369 121.145 119.914 -0.229 0.000 2.735 26 V HA 0.601 4.722 4.120 0.001 0.000 0.310 26 V C 0.208 176.223 176.094 -0.131 0.000 1.061 26 V CA -0.942 61.243 62.300 -0.190 0.000 0.913 26 V CB 2.053 33.830 31.823 -0.076 0.000 1.005 26 V HN 0.953 nan 8.190 nan 0.000 0.428 27 G N 1.549 110.266 108.800 -0.138 0.000 2.519 27 G HA2 0.868 4.829 3.960 0.001 0.000 0.307 27 G HA3 0.868 4.829 3.960 0.001 0.000 0.307 27 G C -1.090 173.736 174.900 -0.123 0.000 1.266 27 G CA -0.302 44.718 45.100 -0.134 0.000 0.970 27 G HN 1.192 nan 8.290 nan 0.000 0.481 28 A N -0.460 122.290 122.820 -0.117 0.000 2.539 28 A HA 0.971 5.292 4.320 0.001 0.000 0.296 28 A C -0.561 176.977 177.584 -0.078 0.000 1.073 28 A CA -0.186 51.790 52.037 -0.101 0.000 0.700 28 A CB 1.859 20.800 19.000 -0.098 0.000 1.296 28 A HN 2.201 nan 8.150 nan 0.000 0.405 29 A N 0.831 123.615 122.820 -0.059 0.000 2.381 29 A HA 0.680 5.001 4.320 0.001 0.000 0.299 29 A C -1.501 176.078 177.584 -0.009 0.000 1.049 29 A CA -0.359 51.686 52.037 0.014 0.000 0.715 29 A CB 1.127 20.136 19.000 0.016 0.000 1.222 29 A HN 1.734 nan 8.150 nan 0.000 0.428 30 L N 3.206 124.448 121.223 0.032 0.000 2.322 30 L HA 0.785 5.126 4.340 0.001 0.000 0.281 30 L C -0.930 175.988 176.870 0.079 0.000 1.014 30 L CA -0.571 54.267 54.840 -0.002 0.000 0.815 30 L CB 1.768 43.773 42.059 -0.091 0.000 1.247 30 L HN 0.623 nan 8.230 nan 0.000 0.421 31 V N 5.118 125.066 119.914 0.056 0.000 2.495 31 V HA 0.680 4.800 4.120 0.001 0.000 0.298 31 V C 0.215 176.388 176.094 0.132 0.000 1.031 31 V CA 0.182 62.524 62.300 0.071 0.000 0.871 31 V CB 2.032 33.859 31.823 0.006 0.000 0.988 31 V HN 1.038 nan 8.190 nan 0.000 0.432 32 T N 3.049 117.664 114.554 0.103 0.000 2.862 32 T HA 0.248 4.599 4.350 0.001 0.000 0.276 32 T C 1.315 176.055 174.700 0.066 0.000 0.974 32 T CA 0.097 62.224 62.100 0.046 0.000 0.966 32 T CB 0.691 69.380 68.868 -0.298 0.000 1.072 32 T HN 0.807 nan 8.240 nan 0.000 0.538 33 N N 1.261 119.992 118.700 0.051 0.000 2.192 33 N HA -0.183 4.558 4.740 0.001 0.000 0.188 33 N C 0.837 176.415 175.510 0.114 0.000 1.013 33 N CA 1.847 54.944 53.050 0.079 0.000 0.863 33 N CB -0.829 37.689 38.487 0.052 0.000 0.990 33 N HN 0.856 nan 8.380 nan 0.000 0.430 34 D N -2.526 117.968 120.400 0.156 0.000 2.342 34 D HA 0.234 4.875 4.640 0.001 0.000 0.221 34 D C 1.106 177.485 176.300 0.131 0.000 1.101 34 D CA 0.119 54.212 54.000 0.154 0.000 0.837 34 D CB -0.379 40.533 40.800 0.187 0.000 0.938 34 D HN 0.413 nan 8.370 nan 0.000 0.508 35 G N 0.533 109.401 108.800 0.114 0.000 2.157 35 G HA2 -0.327 3.634 3.960 0.001 0.000 0.248 35 G HA3 -0.327 3.634 3.960 0.001 0.000 0.248 35 G C 0.207 175.135 174.900 0.047 0.000 0.979 35 G CA 0.152 45.311 45.100 0.097 0.000 0.650 35 G HN 0.578 nan 8.290 nan 0.000 0.529 36 K N 0.406 120.823 120.400 0.028 0.000 2.270 36 K HA 0.533 4.854 4.320 0.001 0.000 0.276 36 K C 0.183 176.715 176.600 -0.113 0.000 1.023 36 K CA -0.356 55.890 56.287 -0.069 0.000 0.955 36 K CB 0.833 33.311 32.500 -0.037 0.000 0.975 36 K HN 0.034 nan 8.250 nan 0.000 0.471 37 V N 5.380 125.148 119.914 -0.243 0.000 2.459 37 V HA 0.407 4.528 4.120 0.001 0.000 0.295 37 V C -0.863 174.986 176.094 -0.408 0.000 1.029 37 V CA -0.668 61.527 62.300 -0.175 0.000 0.874 37 V CB 0.945 32.709 31.823 -0.099 0.000 0.985 37 V HN 0.584 nan 8.190 nan 0.000 0.438 38 F N 2.955 122.873 119.950 -0.053 0.000 2.467 38 F HA 0.553 5.081 4.527 0.001 0.000 0.336 38 F C 0.372 176.211 175.800 0.064 0.000 1.123 38 F CA -0.642 57.334 58.000 -0.041 0.000 0.964 38 F CB 1.300 40.272 39.000 -0.046 0.000 1.136 38 F HN 0.471 nan 8.300 nan 0.000 0.447 39 H N 1.201 120.321 119.070 0.084 0.000 2.582 39 H HA 0.623 5.180 4.556 0.001 0.000 0.345 39 H C 0.301 175.652 175.328 0.040 0.000 1.104 39 H CA -0.974 55.093 56.048 0.031 0.000 1.390 39 H CB 1.276 31.042 29.762 0.007 0.000 1.461 39 H HN 0.780 nan 8.280 nan 0.000 0.551 40 G N 0.039 108.897 108.800 0.098 0.000 2.620 40 G HA2 0.553 4.514 3.960 0.001 0.000 0.301 40 G HA3 0.553 4.514 3.960 0.001 0.000 0.301 40 G C -0.876 174.017 174.900 -0.012 0.000 1.347 40 G CA -0.497 44.621 45.100 0.030 0.000 0.971 40 G HN 0.937 nan 8.290 nan 0.000 0.488 41 C N 0.669 119.970 119.300 0.003 0.000 3.171 41 C HA 0.799 5.259 4.460 0.001 0.000 0.308 41 C C -0.198 174.801 174.990 0.015 0.000 1.334 41 C CA -1.544 57.468 59.018 -0.009 0.000 1.473 41 C CB 1.424 29.165 27.740 0.002 0.000 1.866 41 C HN 0.887 nan 8.230 nan 0.000 0.465 42 N N 0.570 119.278 118.700 0.014 0.000 2.508 42 N HA 0.418 5.158 4.740 0.001 0.000 0.264 42 N C -0.922 174.643 175.510 0.093 0.000 1.216 42 N CA -0.167 52.909 53.050 0.043 0.000 0.943 42 N CB 0.888 39.399 38.487 0.040 0.000 1.113 42 N HN 0.754 nan 8.380 nan 0.000 0.447 43 V N 1.012 121.002 119.914 0.126 0.000 2.419 43 V HA 0.244 4.364 4.120 0.001 0.000 0.287 43 V C 0.047 176.280 176.094 0.233 0.000 1.017 43 V CA -0.758 61.677 62.300 0.225 0.000 0.844 43 V CB 0.914 32.851 31.823 0.190 0.000 1.011 43 V HN 0.665 nan 8.190 nan 0.000 0.429 44 E N 3.327 123.694 120.200 0.279 0.000 2.280 44 E HA 0.470 4.821 4.350 0.001 0.000 0.261 44 E C -0.561 176.242 176.600 0.338 0.000 1.088 44 E CA -0.644 55.881 56.400 0.208 0.000 0.915 44 E CB 1.545 31.336 29.700 0.152 0.000 1.141 44 E HN 0.611 nan 8.360 nan 0.000 0.433 45 N N -0.768 118.022 118.700 0.151 0.000 2.329 45 N HA 0.201 4.942 4.740 0.001 0.000 0.282 45 N C -0.215 175.109 175.510 -0.308 0.000 1.198 45 N CA -0.093 53.016 53.050 0.098 0.000 0.790 45 N CB 1.896 40.436 38.487 0.088 0.000 1.579 45 N HN 0.454 nan 8.380 nan 0.000 0.475 46 A N 1.498 124.138 122.820 -0.300 0.000 1.978 46 A HA -0.071 4.250 4.320 0.001 0.000 0.220 46 A C 1.045 178.486 177.584 -0.238 0.000 1.170 46 A CA 1.290 53.044 52.037 -0.472 0.000 0.636 46 A CB -0.305 18.659 19.000 -0.061 0.000 0.810 46 A HN 0.476 nan 8.150 nan 0.000 0.448 47 S N -0.890 114.750 115.700 -0.100 0.000 2.411 47 S HA 0.365 4.836 4.470 0.001 0.000 0.304 47 S C 0.689 175.322 174.600 0.056 0.000 1.098 47 S CA -0.632 57.535 58.200 -0.055 0.000 1.068 47 S CB -0.436 62.746 63.200 -0.031 0.000 1.032 47 S HN 0.456 nan 8.310 nan 0.000 0.511 48 Y N 3.164 123.371 120.300 -0.154 0.000 2.241 48 Y HA -0.158 4.394 4.550 0.003 0.000 0.286 48 Y C 2.530 178.393 175.900 -0.061 0.000 1.166 48 Y CA 0.396 58.423 58.100 -0.122 0.000 1.203 48 Y CB -0.221 38.180 38.460 -0.098 0.000 0.977 48 Y HN 0.806 nan 8.280 nan 0.000 0.529 49 G N -0.145 108.724 108.800 0.115 0.000 2.535 49 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 49 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 49 G C 1.209 176.140 174.900 0.052 0.000 1.122 49 G CA 0.549 45.687 45.100 0.064 0.000 0.769 49 G HN 0.344 nan 8.290 nan 0.000 0.549 50 L N 0.398 121.654 121.223 0.054 0.000 2.640 50 L HA 0.265 4.606 4.340 0.001 0.000 0.230 50 L C 0.828 177.738 176.870 0.068 0.000 1.123 50 L CA -0.700 54.173 54.840 0.055 0.000 0.900 50 L CB 0.267 42.356 42.059 0.049 0.000 1.146 50 L HN 0.012 nan 8.230 nan 0.000 0.484 51 C N 0.935 120.269 119.300 0.057 0.000 2.657 51 C HA 0.083 4.544 4.460 0.001 0.000 0.420 51 C C 0.838 175.869 174.990 0.070 0.000 1.323 51 C CA -0.298 58.753 59.018 0.056 0.000 1.894 51 C CB -0.641 27.099 27.740 -0.000 0.000 2.681 51 C HN 0.383 nan 8.230 nan 0.000 0.613 52 N N 0.482 119.235 118.700 0.088 0.000 2.314 52 N HA 0.497 5.238 4.740 0.001 0.000 0.304 52 N C -0.847 174.697 175.510 0.057 0.000 1.073 52 N CA -0.374 52.732 53.050 0.093 0.000 0.822 52 N CB 0.844 39.415 38.487 0.140 0.000 1.280 52 N HN 0.741 nan 8.380 nan 0.000 0.489 53 C N 1.778 121.091 119.300 0.022 0.000 2.520 53 C HA 0.523 4.984 4.460 0.001 0.000 0.376 53 C C 2.170 177.134 174.990 -0.043 0.000 1.268 53 C CA -0.315 58.698 59.018 -0.008 0.000 2.414 53 C CB 0.311 28.035 27.740 -0.026 0.000 2.521 53 C HN 0.921 nan 8.230 nan 0.000 0.618 54 A N 1.544 124.340 122.820 -0.040 0.000 1.892 54 A HA -0.197 4.124 4.320 0.001 0.000 0.218 54 A C 1.883 179.399 177.584 -0.114 0.000 1.188 54 A CA 2.202 54.202 52.037 -0.062 0.000 0.631 54 A CB -0.595 18.368 19.000 -0.061 0.000 0.822 54 A HN 0.946 nan 8.150 nan 0.000 0.447 55 E N -0.381 119.739 120.200 -0.133 0.000 2.058 55 E HA -0.180 4.170 4.350 0.001 0.000 0.194 55 E C 2.253 178.668 176.600 -0.307 0.000 0.997 55 E CA 1.602 57.890 56.400 -0.186 0.000 0.801 55 E CB -0.233 29.373 29.700 -0.158 0.000 0.746 55 E HN 0.603 nan 8.360 nan 0.000 0.450 56 R N -0.105 120.175 120.500 -0.366 0.000 2.090 56 R HA -0.024 4.317 4.340 0.001 0.000 0.228 56 R C 2.371 178.168 176.300 -0.839 0.000 1.110 56 R CA 1.546 57.191 56.100 -0.758 0.000 0.973 56 R CB -0.390 29.522 30.300 -0.647 0.000 0.869 56 R HN 0.154 nan 8.270 nan 0.000 0.440 57 T N 1.053 115.411 114.554 -0.328 0.000 2.684 57 T HA -0.196 4.155 4.350 0.001 0.000 0.267 57 T C 1.944 176.580 174.700 -0.107 0.000 1.036 57 T CA 1.607 63.645 62.100 -0.104 0.000 1.148 57 T CB -0.283 68.583 68.868 -0.003 0.000 0.863 57 T HN 0.388 nan 8.240 nan 0.000 0.436 58 A N 1.029 123.762 122.820 -0.145 0.000 1.883 58 A HA -0.021 4.299 4.320 0.001 0.000 0.217 58 A C 2.328 179.765 177.584 -0.245 0.000 1.186 58 A CA 1.364 53.334 52.037 -0.110 0.000 0.624 58 A CB -0.888 18.051 19.000 -0.101 0.000 0.822 58 A HN 0.473 nan 8.150 nan 0.000 0.444 59 L N -1.730 119.254 121.223 -0.398 0.000 2.056 59 L HA -0.135 4.206 4.340 0.001 0.000 0.207 59 L C 2.538 179.286 176.870 -0.203 0.000 1.078 59 L CA 1.317 55.873 54.840 -0.474 0.000 0.749 59 L CB -0.558 41.184 42.059 -0.528 0.000 0.901 59 L HN 0.478 nan 8.230 nan 0.000 0.433 60 F N -1.303 118.576 119.950 -0.119 0.000 2.171 60 F HA -0.245 4.283 4.527 0.001 0.000 0.300 60 F C 2.920 178.678 175.800 -0.070 0.000 1.090 60 F CA 0.838 58.800 58.000 -0.063 0.000 1.293 60 F CB -0.348 38.636 39.000 -0.027 0.000 1.013 60 F HN 0.061 nan 8.300 nan 0.000 0.486 61 S N 0.285 116.031 115.700 0.077 0.000 2.356 61 S HA -0.178 4.293 4.470 0.001 0.000 0.223 61 S C 2.236 176.706 174.600 -0.217 0.000 1.032 61 S CA 1.144 59.361 58.200 0.027 0.000 1.005 61 S CB -0.428 62.843 63.200 0.118 0.000 0.867 61 S HN 0.316 nan 8.310 nan 0.000 0.449 62 A N 1.852 124.315 122.820 -0.596 0.000 1.902 62 A HA 0.036 4.357 4.320 0.001 0.000 0.217 62 A C 2.176 179.694 177.584 -0.110 0.000 1.181 62 A CA 1.220 52.682 52.037 -0.959 0.000 0.623 62 A CB -0.772 17.733 19.000 -0.826 0.000 0.818 62 A HN 0.520 nan 8.150 nan 0.000 0.443 63 L N -0.596 120.658 121.223 0.052 0.000 2.012 63 L HA -0.219 4.122 4.340 0.001 0.000 0.210 63 L C 3.021 179.947 176.870 0.094 0.000 1.073 63 L CA 2.071 57.001 54.840 0.150 0.000 0.748 63 L CB -1.487 40.680 42.059 0.180 0.000 0.891 63 L HN 0.480 nan 8.230 nan 0.000 0.431 64 A N -0.458 122.405 122.820 0.072 0.000 2.019 64 A HA -0.084 4.237 4.320 0.001 0.000 0.219 64 A C 2.230 179.866 177.584 0.087 0.000 1.164 64 A CA 1.498 53.577 52.037 0.069 0.000 0.644 64 A CB -0.435 18.609 19.000 0.074 0.000 0.805 64 A HN 0.423 nan 8.150 nan 0.000 0.449 65 A N -1.999 120.893 122.820 0.120 0.000 2.251 65 A HA 0.431 4.752 4.320 0.001 0.000 0.209 65 A C 1.647 179.286 177.584 0.092 0.000 1.187 65 A CA 1.120 53.275 52.037 0.198 0.000 0.823 65 A CB -0.740 18.534 19.000 0.456 0.000 0.846 65 A HN 1.820 nan 8.150 nan 0.000 0.486 66 G N -2.358 106.460 108.800 0.030 0.000 2.144 66 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 66 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 66 G C -0.112 174.654 174.900 -0.223 0.000 0.988 66 G CA 0.024 45.066 45.100 -0.096 0.000 0.659 66 G HN 0.383 nan 8.290 nan 0.000 0.522 67 Y N 0.483 120.785 120.300 0.004 0.000 2.301 67 Y HA 0.709 5.260 4.550 0.001 0.000 0.325 67 Y C 1.272 177.147 175.900 -0.042 0.000 1.203 67 Y CA -0.173 57.891 58.100 -0.060 0.000 1.255 67 Y CB 0.807 39.228 38.460 -0.065 0.000 1.232 67 Y HN 0.193 nan 8.280 nan 0.000 0.501 68 R N 2.180 122.669 120.500 -0.017 0.000 2.892 68 R HA 0.456 4.797 4.340 0.001 0.000 0.265 68 R C -2.807 173.477 176.300 -0.027 0.000 1.025 68 R CA -2.298 53.805 56.100 0.006 0.000 0.982 68 R CB 0.892 31.177 30.300 -0.025 0.000 1.185 68 R HN 0.337 nan 8.270 nan 0.000 0.484 69 P HA -0.046 nan 4.420 nan 0.000 0.261 69 P C 0.370 177.679 177.300 0.013 0.000 1.173 69 P CA 1.329 64.498 63.100 0.115 0.000 0.760 69 P CB 0.446 32.213 31.700 0.112 0.000 0.783 70 G N 2.610 111.427 108.800 0.029 0.000 2.175 70 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 70 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 70 G C 0.624 175.444 174.900 -0.134 0.000 0.982 70 G CA -0.231 44.862 45.100 -0.012 0.000 0.641 70 G HN 0.583 nan 8.290 nan 0.000 0.527 71 E N -0.370 119.578 120.200 -0.419 0.000 2.403 71 E HA 0.317 4.668 4.350 0.001 0.000 0.188 71 E C -0.357 175.863 176.600 -0.634 0.000 1.056 71 E CA -0.180 55.934 56.400 -0.478 0.000 0.892 71 E CB 0.068 29.535 29.700 -0.388 0.000 1.049 71 E HN 0.542 nan 8.360 nan 0.000 0.465 72 F N -0.522 119.456 119.950 0.047 0.000 2.458 72 F HA 0.401 4.929 4.527 0.002 0.000 0.336 72 F C 1.058 176.875 175.800 0.029 0.000 1.114 72 F CA -0.850 57.157 58.000 0.012 0.000 0.987 72 F CB 1.465 40.456 39.000 -0.015 0.000 1.130 72 F HN -0.136 nan 8.300 nan 0.000 0.458 73 A N 2.634 125.573 122.820 0.198 0.000 1.911 73 A HA 0.679 5.000 4.320 0.001 0.000 0.212 73 A C 0.723 178.388 177.584 0.136 0.000 1.189 73 A CA 0.984 53.121 52.037 0.167 0.000 0.639 73 A CB -0.079 19.036 19.000 0.191 0.000 0.839 73 A HN 0.862 nan 8.150 nan 0.000 0.449 74 A N -1.456 121.398 122.820 0.056 0.000 2.605 74 A HA 0.647 4.968 4.320 0.001 0.000 0.294 74 A C -1.313 176.236 177.584 -0.058 0.000 1.062 74 A CA -0.247 51.769 52.037 -0.036 0.000 0.682 74 A CB 0.660 19.535 19.000 -0.208 0.000 1.278 74 A HN 0.637 nan 8.150 nan 0.000 0.410 75 I N 0.929 121.450 120.570 -0.081 0.000 2.533 75 I HA 0.719 4.890 4.170 0.001 0.000 0.290 75 I C -0.056 175.993 176.117 -0.114 0.000 1.056 75 I CA -0.675 60.564 61.300 -0.101 0.000 1.057 75 I CB 1.752 39.679 38.000 -0.122 0.000 1.240 75 I HN 0.994 nan 8.210 nan 0.000 0.423 76 A N 7.032 129.786 122.820 -0.110 0.000 2.324 76 A HA 0.814 5.135 4.320 0.001 0.000 0.330 76 A C -1.256 176.265 177.584 -0.105 0.000 1.165 76 A CA -0.442 51.526 52.037 -0.116 0.000 0.813 76 A CB 1.406 20.338 19.000 -0.112 0.000 1.197 76 A HN 0.466 nan 8.150 nan 0.000 0.484 77 V N 1.914 121.768 119.914 -0.100 0.000 2.709 77 V HA 0.710 4.830 4.120 0.001 0.000 0.308 77 V C -0.588 175.454 176.094 -0.086 0.000 1.062 77 V CA -0.643 61.602 62.300 -0.090 0.000 0.901 77 V CB 1.422 33.200 31.823 -0.075 0.000 1.003 77 V HN 0.905 nan 8.190 nan 0.000 0.425 78 V N 3.026 122.882 119.914 -0.096 0.000 2.760 78 V HA 1.027 5.147 4.120 0.001 0.000 0.309 78 V C -0.013 176.004 176.094 -0.129 0.000 1.077 78 V CA 0.588 62.827 62.300 -0.101 0.000 0.910 78 V CB 1.932 33.688 31.823 -0.113 0.000 1.008 78 V HN 1.179 nan 8.190 nan 0.000 0.424 79 G N 3.455 112.180 108.800 -0.126 0.000 2.727 79 G HA2 0.514 4.475 3.960 0.001 0.000 0.289 79 G HA3 0.514 4.475 3.960 0.001 0.000 0.289 79 G C -1.356 173.438 174.900 -0.176 0.000 1.418 79 G CA -0.591 44.363 45.100 -0.242 0.000 0.818 79 G HN 0.737 nan 8.290 nan 0.000 0.486 80 E N 0.887 120.922 120.200 -0.275 0.000 1.892 80 E HA 0.421 4.771 4.350 0.001 0.000 0.271 80 E C 0.433 177.100 176.600 0.112 0.000 1.146 80 E CA -0.234 56.115 56.400 -0.084 0.000 1.096 80 E CB -0.582 29.051 29.700 -0.111 0.000 1.155 80 E HN 0.609 nan 8.360 nan 0.000 0.458 81 T N -0.883 113.737 114.554 0.110 0.000 2.930 81 T HA 0.224 4.575 4.350 0.001 0.000 0.290 81 T C 0.811 175.588 174.700 0.128 0.000 1.052 81 T CA -0.739 61.460 62.100 0.164 0.000 1.017 81 T CB 1.251 70.218 68.868 0.166 0.000 1.137 81 T HN 0.367 nan 8.240 nan 0.000 0.511 82 H N 1.601 120.699 119.070 0.046 0.000 2.270 82 H HA 0.216 4.772 4.556 0.001 0.000 0.299 82 H C 1.233 176.572 175.328 0.018 0.000 1.077 82 H CA 2.229 58.292 56.048 0.026 0.000 1.294 82 H CB -0.744 29.029 29.762 0.019 0.000 1.371 82 H HN 0.870 nan 8.280 nan 0.000 0.491 83 G N -0.873 107.829 108.800 -0.163 0.000 2.568 83 G HA2 0.402 4.362 3.960 0.001 0.000 0.293 83 G HA3 0.402 4.362 3.960 0.001 0.000 0.293 83 G C -2.426 172.429 174.900 -0.075 0.000 1.347 83 G CA -1.475 43.513 45.100 -0.187 0.000 1.039 83 G HN 0.190 nan 8.290 nan 0.000 0.523 84 P HA 0.065 nan 4.420 nan 0.000 0.265 84 P C 0.293 177.583 177.300 -0.016 0.000 1.193 84 P CA -0.038 63.038 63.100 -0.041 0.000 0.765 84 P CB 0.620 32.294 31.700 -0.044 0.000 0.823 85 I N 2.284 122.852 120.570 -0.004 0.000 2.775 85 I HA 0.085 4.255 4.170 0.001 0.000 0.290 85 I C 0.153 176.276 176.117 0.010 0.000 1.203 85 I CA 0.098 61.415 61.300 0.028 0.000 1.433 85 I CB 0.434 38.459 38.000 0.041 0.000 1.354 85 I HN 0.322 nan 8.210 nan 0.000 0.579 86 A N 8.762 131.594 122.820 0.020 0.000 2.252 86 A HA 0.602 4.923 4.320 0.001 0.000 0.309 86 A C -2.320 175.265 177.584 0.002 0.000 1.285 86 A CA -1.429 50.610 52.037 0.003 0.000 0.900 86 A CB -0.035 18.966 19.000 0.001 0.000 1.157 86 A HN 0.563 nan 8.150 nan 0.000 0.536 87 P HA 0.185 nan 4.420 nan 0.000 0.266 87 P C 0.407 177.697 177.300 -0.017 0.000 1.195 87 P CA -0.289 62.800 63.100 -0.018 0.000 0.768 87 P CB 0.162 31.842 31.700 -0.032 0.000 0.838 88 C N 1.215 120.505 119.300 -0.016 0.000 2.705 88 C HA 0.428 4.889 4.460 0.001 0.000 0.382 88 C C 2.220 177.197 174.990 -0.020 0.000 1.322 88 C CA 0.409 59.416 59.018 -0.019 0.000 2.290 88 C CB -0.325 27.404 27.740 -0.018 0.000 2.650 88 C HN 0.774 nan 8.230 nan 0.000 0.695 89 G N 0.906 109.694 108.800 -0.019 0.000 2.442 89 G HA2 0.021 3.982 3.960 0.001 0.000 0.219 89 G HA3 0.021 3.982 3.960 0.001 0.000 0.219 89 G C 1.683 176.573 174.900 -0.015 0.000 1.141 89 G CA 1.233 46.322 45.100 -0.019 0.000 0.763 89 G HN 1.392 nan 8.290 nan 0.000 0.554 90 A N 0.131 122.944 122.820 -0.011 0.000 1.883 90 A HA -0.117 4.203 4.320 0.001 0.000 0.217 90 A C 2.597 180.177 177.584 -0.007 0.000 1.186 90 A CA 1.845 53.882 52.037 0.001 0.000 0.624 90 A CB -1.119 17.887 19.000 0.011 0.000 0.822 90 A HN 0.419 nan 8.150 nan 0.000 0.444 91 C N -0.966 118.318 119.300 -0.026 0.000 2.413 91 C HA -0.096 4.365 4.460 0.001 0.000 0.277 91 C C 2.881 177.840 174.990 -0.051 0.000 1.265 91 C CA 1.133 60.118 59.018 -0.055 0.000 1.752 91 C CB -1.401 26.299 27.740 -0.066 0.000 1.998 91 C HN 0.596 nan 8.230 nan 0.000 0.489 92 R N 0.192 120.672 120.500 -0.034 0.000 2.096 92 R HA -0.181 4.160 4.340 0.001 0.000 0.235 92 R C 2.235 178.521 176.300 -0.022 0.000 1.127 92 R CA 1.541 57.623 56.100 -0.029 0.000 0.968 92 R CB -0.393 29.893 30.300 -0.023 0.000 0.861 92 R HN 0.474 nan 8.270 nan 0.000 0.440 93 Q N 0.633 120.425 119.800 -0.014 0.000 2.079 93 Q HA -0.084 4.257 4.340 0.001 0.000 0.200 93 Q C 1.941 177.951 176.000 0.017 0.000 0.974 93 Q CA 1.431 57.233 55.803 -0.002 0.000 0.840 93 Q CB 0.046 28.794 28.738 0.017 0.000 0.898 93 Q HN 0.127 nan 8.270 nan 0.000 0.430 94 V N 0.083 120.008 119.914 0.017 0.000 2.379 94 V HA -0.226 3.894 4.120 0.001 0.000 0.245 94 V C 2.248 178.340 176.094 -0.003 0.000 1.044 94 V CA 1.800 64.117 62.300 0.029 0.000 1.036 94 V CB -0.517 31.310 31.823 0.006 0.000 0.664 94 V HN 0.430 nan 8.190 nan 0.000 0.453 95 M N -0.869 118.707 119.600 -0.040 0.000 2.149 95 M HA -0.204 4.277 4.480 0.001 0.000 0.261 95 M C 2.238 178.550 176.300 0.019 0.000 1.064 95 M CA 2.050 57.326 55.300 -0.041 0.000 1.102 95 M CB -0.420 32.147 32.600 -0.056 0.000 1.369 95 M HN 0.293 nan 8.290 nan 0.000 0.408 96 I N -0.051 120.536 120.570 0.027 0.000 2.353 96 I HA -0.273 3.898 4.170 0.001 0.000 0.248 96 I C 2.382 178.575 176.117 0.127 0.000 1.119 96 I CA 1.376 62.715 61.300 0.064 0.000 1.417 96 I CB 0.012 38.022 38.000 0.016 0.000 1.078 96 I HN 0.325 nan 8.210 nan 0.000 0.421 97 E N 0.720 120.988 120.200 0.113 0.000 2.047 97 E HA -0.194 4.157 4.350 0.001 0.000 0.191 97 E C 2.188 178.884 176.600 0.161 0.000 0.987 97 E CA 1.258 57.753 56.400 0.159 0.000 0.799 97 E CB -0.038 29.743 29.700 0.135 0.000 0.752 97 E HN 0.469 nan 8.360 nan 0.000 0.449 98 L N -0.766 120.547 121.223 0.151 0.000 2.209 98 L HA 0.152 4.493 4.340 0.001 0.000 0.207 98 L C 2.345 179.401 176.870 0.309 0.000 1.094 98 L CA 0.902 55.872 54.840 0.217 0.000 0.790 98 L CB -0.045 42.115 42.059 0.167 0.000 0.932 98 L HN 0.280 nan 8.230 nan 0.000 0.447 99 G N -1.453 107.477 108.800 0.216 0.000 2.833 99 G HA2 0.073 4.033 3.960 0.001 0.000 0.210 99 G HA3 0.073 4.033 3.960 0.001 0.000 0.210 99 G C 0.033 175.039 174.900 0.177 0.000 1.139 99 G CA -0.175 45.079 45.100 0.256 0.000 0.771 99 G HN 0.071 nan 8.290 nan 0.000 0.535 100 K N -1.494 118.996 120.400 0.149 0.000 3.761 100 K HA -0.128 4.192 4.320 0.001 0.000 0.608 100 K C -2.183 174.486 176.600 0.115 0.000 2.573 100 K CA 0.395 56.760 56.287 0.130 0.000 1.978 100 K CB -1.533 31.025 32.500 0.096 0.000 2.706 100 K HN -0.019 nan 8.250 nan 0.000 0.171 101 P HA -0.177 nan 4.420 nan 0.000 0.217 101 P C 1.163 178.507 177.300 0.072 0.000 1.148 101 P CA 2.326 65.486 63.100 0.100 0.000 0.834 101 P CB -0.039 31.727 31.700 0.110 0.000 0.783 102 T N -4.125 110.471 114.554 0.069 0.000 3.148 102 T HA 0.070 4.421 4.350 0.001 0.000 0.253 102 T C 0.645 175.385 174.700 0.067 0.000 1.134 102 T CA -0.309 61.827 62.100 0.060 0.000 1.051 102 T CB -0.896 68.003 68.868 0.052 0.000 0.959 102 T HN -0.102 nan 8.240 nan 0.000 0.525 103 L N 2.771 124.039 121.223 0.076 0.000 2.559 103 L HA 0.192 4.533 4.340 0.001 0.000 0.274 103 L C 0.412 177.316 176.870 0.056 0.000 1.205 103 L CA 0.040 54.928 54.840 0.080 0.000 0.907 103 L CB 0.076 42.184 42.059 0.082 0.000 1.153 103 L HN 0.289 nan 8.230 nan 0.000 0.490 104 E N 3.987 124.226 120.200 0.065 0.000 2.290 104 E HA 0.328 4.678 4.350 0.001 0.000 0.277 104 E C -1.410 175.186 176.600 -0.008 0.000 1.035 104 E CA -0.526 55.903 56.400 0.049 0.000 0.873 104 E CB 0.806 30.574 29.700 0.115 0.000 1.029 104 E HN 0.548 nan 8.360 nan 0.000 0.419 105 V N 5.655 125.547 119.914 -0.036 0.000 2.407 105 V HA 0.209 4.329 4.120 0.001 0.000 0.291 105 V C -0.428 175.597 176.094 -0.114 0.000 1.018 105 V CA -0.852 61.406 62.300 -0.070 0.000 0.842 105 V CB 1.660 33.454 31.823 -0.049 0.000 0.996 105 V HN 0.488 nan 8.190 nan 0.000 0.426 106 V N 6.972 126.788 119.914 -0.163 0.000 2.333 106 V HA 0.447 4.568 4.120 0.001 0.000 0.274 106 V C -0.094 175.915 176.094 -0.141 0.000 1.028 106 V CA -0.331 61.838 62.300 -0.217 0.000 0.851 106 V CB 1.185 32.804 31.823 -0.341 0.000 1.000 106 V HN 0.627 nan 8.190 nan 0.000 0.456 107 L N 4.623 125.781 121.223 -0.108 0.000 2.309 107 L HA 0.791 5.132 4.340 0.001 0.000 0.282 107 L C 0.204 177.033 176.870 -0.069 0.000 1.036 107 L CA 0.108 54.902 54.840 -0.077 0.000 0.806 107 L CB 1.921 43.947 42.059 -0.056 0.000 1.220 107 L HN 0.674 nan 8.230 nan 0.000 0.429 108 T N 0.925 115.441 114.554 -0.063 0.000 2.754 108 T HA 0.533 4.884 4.350 0.001 0.000 0.296 108 T C -1.271 173.398 174.700 -0.051 0.000 1.205 108 T CA -0.596 61.470 62.100 -0.056 0.000 1.009 108 T CB 1.789 70.622 68.868 -0.059 0.000 1.368 108 T HN 0.824 nan 8.240 nan 0.000 0.509 109 N N 0.178 118.849 118.700 -0.048 0.000 3.379 109 N HA 0.399 5.140 4.740 0.001 0.000 0.350 109 N C 0.048 175.528 175.510 -0.050 0.000 1.553 109 N CA -0.730 52.293 53.050 -0.045 0.000 0.712 109 N CB 0.119 38.589 38.487 -0.028 0.000 1.880 109 N HN 0.400 nan 8.380 nan 0.000 0.648 110 M N -0.520 119.054 119.600 -0.044 0.000 2.453 110 M HA 0.215 4.696 4.480 0.001 0.000 0.239 110 M C -0.094 176.193 176.300 -0.023 0.000 1.151 110 M CA 0.548 55.822 55.300 -0.042 0.000 0.989 110 M CB -0.938 31.631 32.600 -0.051 0.000 1.548 110 M HN 0.596 nan 8.290 nan 0.000 0.479 111 Q N -0.676 119.113 119.800 -0.017 0.000 2.112 111 Q HA 0.374 4.715 4.340 0.001 0.000 0.222 111 Q C 0.904 176.899 176.000 -0.008 0.000 0.798 111 Q CA 0.122 55.920 55.803 -0.007 0.000 1.060 111 Q CB 1.028 29.766 28.738 0.001 0.000 1.184 111 Q HN 0.612 nan 8.270 nan 0.000 0.475 112 G N 1.199 109.994 108.800 -0.009 0.000 2.159 112 G HA2 -0.205 3.756 3.960 0.001 0.000 0.256 112 G HA3 -0.205 3.756 3.960 0.001 0.000 0.256 112 G C -0.376 174.519 174.900 -0.008 0.000 0.977 112 G CA 0.011 45.111 45.100 0.001 0.000 0.652 112 G HN 0.349 nan 8.290 nan 0.000 0.531 113 D N 0.468 120.851 120.400 -0.029 0.000 2.312 113 D HA 0.482 5.122 4.640 0.001 0.000 0.252 113 D C 0.148 176.426 176.300 -0.037 0.000 1.150 113 D CA 0.168 54.142 54.000 -0.042 0.000 0.870 113 D CB 2.184 42.936 40.800 -0.080 0.000 1.153 113 D HN 0.125 nan 8.370 nan 0.000 0.457 114 V N 3.205 123.103 119.914 -0.027 0.000 2.709 114 V HA 0.501 4.622 4.120 0.001 0.000 0.308 114 V C 0.010 176.088 176.094 -0.027 0.000 1.062 114 V CA -0.931 61.353 62.300 -0.027 0.000 0.901 114 V CB 2.388 34.208 31.823 -0.005 0.000 1.003 114 V HN 0.558 nan 8.190 nan 0.000 0.425 115 R N 2.734 123.210 120.500 -0.040 0.000 2.744 115 R HA 0.897 5.238 4.340 0.001 0.000 0.279 115 R C -2.076 174.192 176.300 -0.054 0.000 0.977 115 R CA -0.759 55.321 56.100 -0.033 0.000 0.906 115 R CB 2.211 32.495 30.300 -0.027 0.000 1.197 115 R HN 0.345 nan 8.270 nan 0.000 0.463 116 V N 2.020 121.911 119.914 -0.038 0.000 2.417 116 V HA 0.549 4.669 4.120 0.001 0.000 0.291 116 V C -0.080 176.002 176.094 -0.021 0.000 1.024 116 V CA -0.334 61.934 62.300 -0.055 0.000 0.861 116 V CB 1.425 33.231 31.823 -0.028 0.000 0.985 116 V HN 0.989 nan 8.190 nan 0.000 0.436 117 T N 2.528 117.065 114.554 -0.027 0.000 2.618 117 T HA 0.714 5.065 4.350 0.001 0.000 0.286 117 T C -0.565 174.135 174.700 -0.000 0.000 1.027 117 T CA 0.206 62.301 62.100 -0.008 0.000 1.063 117 T CB 2.021 70.882 68.868 -0.011 0.000 1.440 117 T HN 0.947 nan 8.240 nan 0.000 0.505 118 S N -0.206 115.499 115.700 0.008 0.000 2.632 118 S HA 0.750 5.221 4.470 0.001 0.000 0.289 118 S C 1.285 175.893 174.600 0.014 0.000 1.115 118 S CA -0.106 58.104 58.200 0.018 0.000 0.889 118 S CB 1.208 64.427 63.200 0.031 0.000 1.116 118 S HN 1.089 nan 8.310 nan 0.000 0.486 119 A N 1.450 124.283 122.820 0.021 0.000 1.933 119 A HA 0.166 4.487 4.320 0.001 0.000 0.218 119 A C 2.060 179.660 177.584 0.025 0.000 1.175 119 A CA 1.914 53.961 52.037 0.018 0.000 0.628 119 A CB -1.714 17.304 19.000 0.029 0.000 0.814 119 A HN 1.282 nan 8.150 nan 0.000 0.444 120 G N -0.312 108.512 108.800 0.041 0.000 2.418 120 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 120 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 120 G C 1.140 176.059 174.900 0.031 0.000 1.158 120 G CA 1.140 46.268 45.100 0.047 0.000 0.771 120 G HN 0.461 nan 8.290 nan 0.000 0.545 121 D N 0.479 120.894 120.400 0.025 0.000 2.178 121 D HA -0.037 4.604 4.640 0.001 0.000 0.202 121 D C 2.553 178.858 176.300 0.010 0.000 0.974 121 D CA 0.408 54.418 54.000 0.017 0.000 0.841 121 D CB -0.120 40.689 40.800 0.015 0.000 0.953 121 D HN 0.289 nan 8.370 nan 0.000 0.478 122 L N -0.415 120.811 121.223 0.005 0.000 2.291 122 L HA -0.044 4.297 4.340 0.001 0.000 0.214 122 L C 0.712 177.580 176.870 -0.004 0.000 1.120 122 L CA 0.346 55.185 54.840 -0.003 0.000 0.799 122 L CB 0.225 42.279 42.059 -0.009 0.000 0.925 122 L HN -0.025 nan 8.230 nan 0.000 0.446 123 L N 1.143 122.365 121.223 -0.000 0.000 2.480 123 L HA 0.412 4.753 4.340 0.001 0.000 0.253 123 L C -2.454 174.417 176.870 0.002 0.000 1.324 123 L CA -1.712 53.124 54.840 -0.006 0.000 0.916 123 L CB 0.855 42.901 42.059 -0.020 0.000 1.160 123 L HN -0.239 nan 8.230 nan 0.000 0.503 124 P HA 0.151 nan 4.420 nan 0.000 0.271 124 P C -0.261 177.054 177.300 0.024 0.000 1.216 124 P CA 0.145 63.257 63.100 0.021 0.000 0.776 124 P CB 0.744 32.455 31.700 0.019 0.000 0.881 125 D N 0.697 121.121 120.400 0.041 0.000 2.735 125 D HA -0.188 4.453 4.640 0.001 0.000 0.235 125 D C -0.240 176.080 176.300 0.033 0.000 1.175 125 D CA 0.799 54.832 54.000 0.055 0.000 0.683 125 D CB -1.046 39.785 40.800 0.051 0.000 1.008 125 D HN 0.563 nan 8.370 nan 0.000 0.416 126 A N 1.421 124.231 122.820 -0.016 0.000 2.425 126 A HA 0.389 4.710 4.320 0.001 0.000 0.242 126 A C 0.293 177.747 177.584 -0.216 0.000 1.077 126 A CA -0.281 51.665 52.037 -0.151 0.000 0.781 126 A CB 0.181 18.995 19.000 -0.310 0.000 1.020 126 A HN 0.473 nan 8.150 nan 0.000 0.494 127 F N 1.753 121.520 119.950 -0.306 0.000 2.456 127 F HA 0.526 5.054 4.527 0.002 0.000 0.358 127 F C -0.842 174.716 175.800 -0.403 0.000 1.095 127 F CA 0.294 58.159 58.000 -0.225 0.000 1.216 127 F CB 0.146 39.074 39.000 -0.119 0.000 1.125 127 F HN 0.468 nan 8.300 nan 0.000 0.549 128 Y N 5.048 124.870 120.300 -0.798 0.000 2.576 128 Y HA 0.568 5.119 4.550 0.002 0.000 0.346 128 Y C -0.916 174.435 175.900 -0.914 0.000 1.018 128 Y CA -1.174 56.529 58.100 -0.663 0.000 1.050 128 Y CB 1.747 40.029 38.460 -0.296 0.000 1.280 128 Y HN 0.383 nan 8.280 nan 0.000 0.474 129 L N 2.526 123.551 121.223 -0.330 0.000 2.316 129 L HA 0.703 5.044 4.340 0.001 0.000 0.280 129 L C 0.061 176.889 176.870 -0.070 0.000 1.006 129 L CA -0.761 53.964 54.840 -0.191 0.000 0.836 129 L CB 1.229 43.244 42.059 -0.074 0.000 1.221 129 L HN 0.876 nan 8.230 nan 0.000 0.418 130 A N 0.000 122.780 122.820 -0.066 0.000 2.254 130 A HA 0.000 4.321 4.320 0.001 0.000 0.244 130 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 130 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486