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 2c9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N -1.495 113.085 114.554 0.043 0.000 2.954 2 T HA 0.405 4.753 4.350 -0.003 0.000 0.252 2 T C 0.453 175.211 174.700 0.097 0.000 0.983 2 T CA 0.448 62.587 62.100 0.065 0.000 0.941 2 T CB 0.035 68.940 68.868 0.062 0.000 1.141 2 T HN 0.616 nan 8.240 nan 0.000 0.500 3 K N 0.608 121.061 120.400 0.088 0.000 2.435 3 K HA 0.854 5.171 4.320 -0.003 0.000 0.251 3 K C -1.320 175.329 176.600 0.080 0.000 0.954 3 K CA -0.919 55.438 56.287 0.117 0.000 0.820 3 K CB 2.627 35.197 32.500 0.117 0.000 1.292 3 K HN 0.272 nan 8.250 nan 0.000 0.436 4 A N 0.876 123.765 122.820 0.115 0.000 2.569 4 A HA 0.854 5.172 4.320 -0.003 0.000 0.290 4 A C -1.707 175.973 177.584 0.160 0.000 1.136 4 A CA -0.717 51.361 52.037 0.067 0.000 0.710 4 A CB 2.019 20.960 19.000 -0.099 0.000 1.303 4 A HN 0.394 nan 8.150 nan 0.000 0.413 5 V N -1.101 118.883 119.914 0.117 0.000 3.178 5 V HA 0.691 4.809 4.120 -0.003 0.000 0.302 5 V C -1.569 174.588 176.094 0.106 0.000 1.262 5 V CA -0.187 62.176 62.300 0.104 0.000 1.030 5 V CB 1.877 33.702 31.823 0.002 0.000 1.074 5 V HN 1.819 nan 8.190 nan 0.000 0.438 6 C N 4.705 124.067 119.300 0.103 0.000 2.701 6 C HA 0.758 5.216 4.460 -0.003 0.000 0.336 6 C C -1.010 173.995 174.990 0.025 0.000 1.123 6 C CA -0.325 58.739 59.018 0.077 0.000 1.326 6 C CB 0.903 28.742 27.740 0.165 0.000 1.833 6 C HN 0.822 nan 8.230 nan 0.000 0.473 7 V N 7.377 127.294 119.914 0.005 0.000 2.350 7 V HA 0.404 4.522 4.120 -0.003 0.000 0.276 7 V C -0.249 175.842 176.094 -0.005 0.000 1.028 7 V CA -0.422 61.874 62.300 -0.007 0.000 0.860 7 V CB 1.137 32.952 31.823 -0.013 0.000 0.990 7 V HN 0.661 nan 8.190 nan 0.000 0.453 8 L N 5.953 127.174 121.223 -0.003 0.000 2.292 8 L HA 0.632 4.970 4.340 -0.003 0.000 0.284 8 L C 0.094 176.953 176.870 -0.018 0.000 1.065 8 L CA 0.030 54.866 54.840 -0.007 0.000 0.806 8 L CB 0.869 42.935 42.059 0.011 0.000 1.175 8 L HN 0.649 nan 8.230 nan 0.000 0.431 9 K N 1.276 121.661 120.400 -0.024 0.000 2.536 9 K HA 0.822 5.139 4.320 -0.003 0.000 0.269 9 K C -0.310 176.271 176.600 -0.032 0.000 0.965 9 K CA -0.781 55.490 56.287 -0.026 0.000 0.860 9 K CB 3.050 35.537 32.500 -0.022 0.000 1.423 9 K HN 0.764 nan 8.250 nan 0.000 0.438 10 G N -0.178 108.605 108.800 -0.030 0.000 2.731 10 G HA2 0.145 4.103 3.960 -0.003 0.000 0.309 10 G HA3 0.145 4.103 3.960 -0.003 0.000 0.309 10 G C -0.711 174.176 174.900 -0.022 0.000 1.273 10 G CA -0.405 44.677 45.100 -0.030 0.000 0.798 10 G HN 0.491 nan 8.290 nan 0.000 0.509 11 D N -0.193 120.196 120.400 -0.019 0.000 2.347 11 D HA 0.167 4.805 4.640 -0.003 0.000 0.213 11 D C 1.359 177.653 176.300 -0.010 0.000 0.985 11 D CA 1.150 55.143 54.000 -0.012 0.000 0.879 11 D CB 0.692 41.487 40.800 -0.008 0.000 0.919 11 D HN 0.441 nan 8.370 nan 0.000 0.526 12 G N 0.723 109.515 108.800 -0.013 0.000 3.212 12 G HA2 0.333 4.291 3.960 -0.003 0.000 0.188 12 G HA3 0.333 4.291 3.960 -0.003 0.000 0.188 12 G C -1.847 173.043 174.900 -0.016 0.000 1.254 12 G CA -0.521 44.573 45.100 -0.010 0.000 0.957 12 G HN -0.125 nan 8.290 nan 0.000 0.596 13 P HA 0.193 nan 4.420 nan 0.000 0.255 13 P C -0.003 177.279 177.300 -0.031 0.000 1.248 13 P CA 0.025 63.112 63.100 -0.021 0.000 0.807 13 P CB 0.422 32.112 31.700 -0.017 0.000 1.150 14 V N 2.718 122.609 119.914 -0.039 0.000 2.455 14 V HA 0.190 4.308 4.120 -0.003 0.000 0.273 14 V C 0.408 176.475 176.094 -0.045 0.000 1.045 14 V CA 0.132 62.399 62.300 -0.055 0.000 0.976 14 V CB 0.365 32.145 31.823 -0.072 0.000 0.993 14 V HN 0.285 nan 8.190 nan 0.000 0.475 15 Q N 3.933 123.706 119.800 -0.045 0.000 2.391 15 Q HA 0.848 5.186 4.340 -0.003 0.000 0.279 15 Q C -0.570 175.408 176.000 -0.036 0.000 1.028 15 Q CA -0.868 54.914 55.803 -0.035 0.000 0.836 15 Q CB 2.724 31.445 28.738 -0.029 0.000 1.414 15 Q HN 0.783 nan 8.270 nan 0.000 0.397 16 G N 0.867 109.650 108.800 -0.029 0.000 2.495 16 G HA2 0.575 4.533 3.960 -0.003 0.000 0.294 16 G HA3 0.575 4.533 3.960 -0.003 0.000 0.294 16 G C -1.780 173.102 174.900 -0.031 0.000 1.397 16 G CA -0.876 44.204 45.100 -0.032 0.000 0.790 16 G HN 0.568 nan 8.290 nan 0.000 0.486 17 I N 0.877 121.418 120.570 -0.049 0.000 2.447 17 I HA 0.438 4.606 4.170 -0.003 0.000 0.287 17 I C -0.881 175.161 176.117 -0.125 0.000 1.023 17 I CA -0.794 60.464 61.300 -0.071 0.000 1.083 17 I CB 1.964 39.919 38.000 -0.075 0.000 1.245 17 I HN 0.143 nan 8.210 nan 0.000 0.434 18 I N 5.625 126.112 120.570 -0.140 0.000 2.465 18 I HA 0.400 4.568 4.170 -0.003 0.000 0.291 18 I C -0.432 175.428 176.117 -0.427 0.000 1.014 18 I CA -0.635 60.498 61.300 -0.279 0.000 1.093 18 I CB 1.768 39.679 38.000 -0.148 0.000 1.267 18 I HN 0.548 nan 8.210 nan 0.000 0.431 19 N N 5.530 123.736 118.700 -0.823 0.000 2.430 19 N HA 0.627 5.365 4.740 -0.003 0.000 0.298 19 N C -1.284 173.603 175.510 -1.037 0.000 1.130 19 N CA -0.300 52.168 53.050 -0.971 0.000 0.894 19 N CB 2.345 39.808 38.487 -1.706 0.000 1.209 19 N HN 0.228 nan 8.380 nan 0.000 0.503 20 F N 0.068 119.803 119.950 -0.358 0.000 2.565 20 F HA 0.379 4.903 4.527 -0.005 0.000 0.313 20 F C 0.310 176.199 175.800 0.149 0.000 1.091 20 F CA -0.760 57.230 58.000 -0.016 0.000 0.915 20 F CB 2.164 41.164 39.000 -0.000 0.000 1.208 20 F HN 0.353 nan 8.300 nan 0.000 0.453 21 E N 2.016 122.511 120.200 0.492 0.000 2.308 21 E HA 0.333 4.681 4.350 -0.003 0.000 0.275 21 E C -1.810 174.943 176.600 0.255 0.000 0.890 21 E CA -0.707 55.916 56.400 0.372 0.000 0.754 21 E CB 2.070 32.023 29.700 0.423 0.000 1.207 21 E HN 0.713 nan 8.360 nan 0.000 0.426 22 Q N 4.290 124.195 119.800 0.176 0.000 2.397 22 Q HA 0.266 4.603 4.340 -0.003 0.000 0.260 22 Q C -0.186 175.867 176.000 0.088 0.000 1.002 22 Q CA -0.360 55.517 55.803 0.123 0.000 0.716 22 Q CB 1.063 29.866 28.738 0.108 0.000 1.258 22 Q HN 0.560 nan 8.270 nan 0.000 0.477 23 K N 1.669 122.112 120.400 0.071 0.000 2.211 23 K HA -0.006 4.312 4.320 -0.003 0.000 0.203 23 K C -0.186 176.437 176.600 0.038 0.000 1.050 23 K CA 1.001 57.318 56.287 0.050 0.000 0.945 23 K CB 0.387 32.907 32.500 0.034 0.000 0.732 23 K HN 0.530 nan 8.250 nan 0.000 0.451 24 E N 0.070 120.292 120.200 0.036 0.000 2.340 24 E HA 0.208 4.556 4.350 -0.003 0.000 0.273 24 E C -1.261 175.354 176.600 0.024 0.000 0.891 24 E CA -0.518 55.897 56.400 0.025 0.000 0.757 24 E CB 2.284 31.995 29.700 0.019 0.000 1.231 24 E HN -0.095 nan 8.360 nan 0.000 0.439 25 S N 2.783 118.494 115.700 0.017 0.000 2.563 25 S HA -0.039 4.429 4.470 -0.003 0.000 0.294 25 S C 0.699 175.301 174.600 0.004 0.000 1.279 25 S CA -0.044 58.163 58.200 0.011 0.000 1.069 25 S CB -0.060 63.144 63.200 0.007 0.000 0.828 25 S HN 0.632 nan 8.310 nan 0.000 0.497 26 N N 0.214 118.913 118.700 -0.002 0.000 2.690 26 N HA -0.153 4.585 4.740 -0.003 0.000 0.249 26 N C 0.470 175.979 175.510 -0.002 0.000 1.125 26 N CA 1.214 54.254 53.050 -0.017 0.000 0.794 26 N CB -1.292 37.172 38.487 -0.038 0.000 1.152 26 N HN 0.799 nan 8.380 nan 0.000 0.571 27 G N 0.235 109.045 108.800 0.016 0.000 2.563 27 G HA2 0.489 4.447 3.960 -0.003 0.000 0.283 27 G HA3 0.489 4.447 3.960 -0.003 0.000 0.283 27 G C -2.423 172.502 174.900 0.042 0.000 1.309 27 G CA -0.670 44.445 45.100 0.025 0.000 1.022 27 G HN -0.019 nan 8.290 nan 0.000 0.501 28 P HA 0.212 nan 4.420 nan 0.000 0.269 28 P C -0.472 176.885 177.300 0.096 0.000 1.209 28 P CA -0.276 62.864 63.100 0.067 0.000 0.776 28 P CB 0.972 32.704 31.700 0.054 0.000 0.876 29 V N 3.585 123.577 119.914 0.130 0.000 2.370 29 V HA 0.245 4.363 4.120 -0.003 0.000 0.283 29 V C 0.575 176.793 176.094 0.208 0.000 1.023 29 V CA -0.577 61.837 62.300 0.190 0.000 0.857 29 V CB 0.941 32.907 31.823 0.238 0.000 0.985 29 V HN 0.442 nan 8.190 nan 0.000 0.443 30 K N 3.927 124.466 120.400 0.232 0.000 2.276 30 K HA 0.576 4.894 4.320 -0.003 0.000 0.283 30 K C -1.199 175.635 176.600 0.391 0.000 1.044 30 K CA -0.313 56.125 56.287 0.252 0.000 0.944 30 K CB 1.263 33.855 32.500 0.153 0.000 1.012 30 K HN 0.514 nan 8.250 nan 0.000 0.472 31 V N 5.871 125.960 119.914 0.291 0.000 2.443 31 V HA 0.518 4.636 4.120 -0.003 0.000 0.293 31 V C -1.145 175.072 176.094 0.204 0.000 1.021 31 V CA -0.670 61.652 62.300 0.038 0.000 0.848 31 V CB 0.519 32.321 31.823 -0.034 0.000 0.998 31 V HN 0.947 nan 8.190 nan 0.000 0.424 32 W N 3.531 124.707 121.300 -0.208 0.000 3.213 32 W HA 0.933 5.593 4.660 -0.001 0.000 0.318 32 W C -0.165 176.282 176.519 -0.121 0.000 1.248 32 W CA -0.117 57.153 57.345 -0.126 0.000 1.187 32 W CB 1.271 30.683 29.460 -0.081 0.000 1.403 32 W HN 0.992 nan 8.180 nan 0.000 0.556 33 G N 0.427 109.215 108.800 -0.021 0.000 2.368 33 G HA2 0.443 4.401 3.960 -0.003 0.000 0.269 33 G HA3 0.443 4.401 3.960 -0.003 0.000 0.269 33 G C -1.679 173.194 174.900 -0.044 0.000 1.291 33 G CA -0.248 44.783 45.100 -0.114 0.000 0.903 33 G HN 1.056 nan 8.290 nan 0.000 0.483 34 S N -1.053 114.609 115.700 -0.063 0.000 2.546 34 S HA 0.801 5.269 4.470 -0.003 0.000 0.274 34 S C -1.157 173.403 174.600 -0.066 0.000 1.121 34 S CA -0.651 57.517 58.200 -0.055 0.000 0.887 34 S CB 1.117 64.299 63.200 -0.030 0.000 1.094 34 S HN 0.728 nan 8.310 nan 0.000 0.474 35 I N 4.108 124.631 120.570 -0.079 0.000 2.533 35 I HA 0.474 4.642 4.170 -0.003 0.000 0.290 35 I C -0.350 175.719 176.117 -0.080 0.000 1.056 35 I CA -0.791 60.461 61.300 -0.080 0.000 1.057 35 I CB 2.180 40.116 38.000 -0.107 0.000 1.240 35 I HN 0.616 nan 8.210 nan 0.000 0.423 36 K N 3.096 123.456 120.400 -0.067 0.000 2.306 36 K HA 0.826 5.144 4.320 -0.003 0.000 0.236 36 K C 0.570 177.129 176.600 -0.068 0.000 1.013 36 K CA -0.373 55.878 56.287 -0.060 0.000 0.857 36 K CB 1.945 34.421 32.500 -0.040 0.000 1.214 36 K HN 0.751 nan 8.250 nan 0.000 0.449 37 G N 0.201 108.967 108.800 -0.057 0.000 2.143 37 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.249 37 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.249 37 G C -0.262 174.596 174.900 -0.071 0.000 0.981 37 G CA 0.192 45.261 45.100 -0.052 0.000 0.665 37 G HN 0.374 nan 8.290 nan 0.000 0.528 38 L N 1.435 122.594 121.223 -0.108 0.000 2.379 38 L HA 0.583 4.921 4.340 -0.003 0.000 0.269 38 L C 1.531 178.392 176.870 -0.015 0.000 1.084 38 L CA -0.339 54.395 54.840 -0.176 0.000 0.802 38 L CB 1.183 43.022 42.059 -0.368 0.000 1.175 38 L HN 0.344 nan 8.230 nan 0.000 0.448 39 T N -1.562 113.056 114.554 0.106 0.000 2.926 39 T HA 0.075 4.423 4.350 -0.003 0.000 0.307 39 T C 0.057 174.900 174.700 0.237 0.000 1.059 39 T CA -0.723 61.480 62.100 0.171 0.000 1.122 39 T CB 0.835 69.810 68.868 0.178 0.000 0.972 39 T HN 0.630 nan 8.240 nan 0.000 0.545 40 E N 1.052 121.323 120.200 0.118 0.000 2.452 40 E HA 0.384 4.732 4.350 -0.003 0.000 0.261 40 E C 0.839 177.486 176.600 0.079 0.000 0.987 40 E CA 0.858 57.310 56.400 0.087 0.000 0.926 40 E CB -0.469 29.257 29.700 0.043 0.000 0.934 40 E HN 1.144 nan 8.360 nan 0.000 0.452 41 G N 2.199 111.040 108.800 0.067 0.000 2.409 41 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.421 41 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.421 41 G C -1.337 173.562 174.900 -0.002 0.000 1.259 41 G CA -0.572 44.530 45.100 0.004 0.000 1.011 41 G HN 0.494 nan 8.290 nan 0.000 0.497 42 L N 1.736 122.903 121.223 -0.095 0.000 2.371 42 L HA 0.596 4.934 4.340 -0.003 0.000 0.272 42 L C 0.536 177.248 176.870 -0.265 0.000 1.124 42 L CA -0.039 54.755 54.840 -0.076 0.000 0.816 42 L CB 1.074 43.107 42.059 -0.044 0.000 1.129 42 L HN 0.604 nan 8.230 nan 0.000 0.448 43 H N 1.471 120.552 119.070 0.019 0.000 2.667 43 H HA 0.370 4.924 4.556 -0.003 0.000 0.353 43 H C -0.003 175.373 175.328 0.080 0.000 1.072 43 H CA -0.727 55.356 56.048 0.058 0.000 1.214 43 H CB 1.858 31.647 29.762 0.045 0.000 1.600 43 H HN 0.746 nan 8.280 nan 0.000 0.527 44 G N 1.351 110.278 108.800 0.213 0.000 2.554 44 G HA2 0.230 4.188 3.960 -0.003 0.000 0.238 44 G HA3 0.230 4.188 3.960 -0.003 0.000 0.238 44 G C -1.068 173.905 174.900 0.122 0.000 1.259 44 G CA 0.126 45.297 45.100 0.119 0.000 0.843 44 G HN 0.388 nan 8.290 nan 0.000 0.582 45 F N 1.801 121.466 119.950 -0.476 0.000 2.730 45 F HA 0.471 4.995 4.527 -0.005 0.000 0.335 45 F C -0.686 174.852 175.800 -0.436 0.000 1.212 45 F CA -0.881 56.935 58.000 -0.307 0.000 1.016 45 F CB 1.102 40.051 39.000 -0.085 0.000 1.290 45 F HN 0.660 nan 8.300 nan 0.000 0.495 46 H N 2.604 121.665 119.070 -0.016 0.000 2.980 46 H HA 0.688 5.242 4.556 -0.004 0.000 0.367 46 H C -1.306 173.987 175.328 -0.058 0.000 1.206 46 H CA -1.379 54.614 56.048 -0.091 0.000 1.126 46 H CB 1.900 31.497 29.762 -0.275 0.000 1.838 46 H HN 0.218 nan 8.280 nan 0.000 0.552 47 V N 2.492 122.464 119.914 0.097 0.000 2.432 47 V HA 0.131 4.249 4.120 -0.003 0.000 0.275 47 V C 0.190 176.373 176.094 0.149 0.000 1.043 47 V CA -0.356 62.002 62.300 0.098 0.000 0.925 47 V CB 0.224 32.078 31.823 0.051 0.000 0.985 47 V HN 0.705 nan 8.190 nan 0.000 0.466 48 H N 2.544 121.615 119.070 0.002 0.000 2.544 48 H HA 0.248 4.803 4.556 -0.001 0.000 0.342 48 H C 0.825 176.072 175.328 -0.136 0.000 1.185 48 H CA -0.477 55.573 56.048 0.003 0.000 1.264 48 H CB 2.316 32.101 29.762 0.037 0.000 1.607 48 H HN 0.751 nan 8.280 nan 0.000 0.550 49 E N 1.663 121.758 120.200 -0.175 0.000 2.051 49 E HA -0.113 4.235 4.350 -0.003 0.000 0.192 49 E C -0.434 175.838 176.600 -0.546 0.000 0.991 49 E CA 1.112 57.224 56.400 -0.479 0.000 0.799 49 E CB 0.245 29.401 29.700 -0.908 0.000 0.748 49 E HN 0.237 nan 8.360 nan 0.000 0.449 50 F N -0.662 119.298 119.950 0.017 0.000 2.443 50 F HA 0.416 4.940 4.527 -0.004 0.000 0.335 50 F C 0.989 176.767 175.800 -0.037 0.000 1.104 50 F CA -0.844 57.144 58.000 -0.021 0.000 1.013 50 F CB 1.669 40.670 39.000 0.001 0.000 1.136 50 F HN -0.121 nan 8.300 nan 0.000 0.470 51 G N 1.167 110.037 108.800 0.117 0.000 3.574 51 G HA2 0.076 4.034 3.960 -0.003 0.000 0.262 51 G HA3 0.076 4.034 3.960 -0.003 0.000 0.262 51 G C -0.705 174.224 174.900 0.048 0.000 1.231 51 G CA -0.112 45.010 45.100 0.037 0.000 1.608 51 G HN 0.503 nan 8.290 nan 0.000 0.628 52 D N 0.485 120.937 120.400 0.086 0.000 2.440 52 D HA 0.200 4.838 4.640 -0.003 0.000 0.239 52 D C -0.131 176.189 176.300 0.034 0.000 1.084 52 D CA -0.594 53.435 54.000 0.049 0.000 0.843 52 D CB 0.900 41.727 40.800 0.046 0.000 1.097 52 D HN 0.014 nan 8.370 nan 0.000 0.531 53 N N 2.096 120.801 118.700 0.008 0.000 2.416 53 N HA 0.004 4.742 4.740 -0.003 0.000 0.267 53 N C 1.375 176.882 175.510 -0.006 0.000 1.294 53 N CA 0.005 53.054 53.050 -0.002 0.000 0.891 53 N CB 0.859 39.338 38.487 -0.013 0.000 1.238 53 N HN 0.469 nan 8.380 nan 0.000 0.508 54 T N -2.269 112.282 114.554 -0.006 0.000 2.759 54 T HA -0.097 4.251 4.350 -0.003 0.000 0.269 54 T C 1.279 175.974 174.700 -0.009 0.000 1.042 54 T CA 1.169 63.263 62.100 -0.011 0.000 1.140 54 T CB 0.021 68.879 68.868 -0.016 0.000 0.864 54 T HN 0.142 nan 8.240 nan 0.000 0.455 55 A N 0.692 123.509 122.820 -0.005 0.000 2.793 55 A HA 0.731 5.048 4.320 -0.003 0.000 0.301 55 A C 1.153 178.735 177.584 -0.004 0.000 1.172 55 A CA 0.084 52.119 52.037 -0.004 0.000 0.973 55 A CB -0.767 18.233 19.000 -0.001 0.000 1.164 55 A HN 1.301 nan 8.150 nan 0.000 0.542 56 G N -1.167 107.628 108.800 -0.008 0.000 2.642 56 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.231 56 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.231 56 G C 0.873 175.761 174.900 -0.019 0.000 1.338 56 G CA -0.252 44.839 45.100 -0.015 0.000 0.883 56 G HN 0.749 nan 8.290 nan 0.000 0.570 57 c N -0.522 118.056 118.600 -0.037 0.000 2.432 57 c HA 0.124 4.692 4.570 -0.003 0.000 0.282 57 c C 3.101 177.165 174.090 -0.043 0.000 1.388 57 c CA 1.930 58.219 56.329 -0.065 0.000 1.777 57 c CB -1.390 41.053 42.510 -0.112 0.000 1.882 57 c HN 1.002 nan 8.230 nan 0.000 0.520 58 T N 0.692 115.242 114.554 -0.006 0.000 2.833 58 T HA -0.131 4.217 4.350 -0.003 0.000 0.269 58 T C 1.805 176.543 174.700 0.063 0.000 1.054 58 T CA 1.975 64.094 62.100 0.031 0.000 1.135 58 T CB -0.226 68.662 68.868 0.033 0.000 0.869 58 T HN 0.594 nan 8.240 nan 0.000 0.466 59 S N 0.820 116.549 115.700 0.049 0.000 2.507 59 S HA 0.137 4.605 4.470 -0.003 0.000 0.235 59 S C 2.192 176.886 174.600 0.156 0.000 0.988 59 S CA 0.652 58.896 58.200 0.072 0.000 0.944 59 S CB -0.295 62.924 63.200 0.032 0.000 0.762 59 S HN 0.648 nan 8.310 nan 0.000 0.526 60 A N 1.084 123.988 122.820 0.141 0.000 2.209 60 A HA 0.473 4.791 4.320 -0.003 0.000 0.212 60 A C 1.443 179.211 177.584 0.305 0.000 1.158 60 A CA 0.796 52.953 52.037 0.199 0.000 0.742 60 A CB -0.969 18.058 19.000 0.045 0.000 0.790 60 A HN 0.755 nan 8.150 nan 0.000 0.472 61 G N -0.608 108.388 108.800 0.326 0.000 2.598 61 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.244 61 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.244 61 G C -2.499 172.557 174.900 0.261 0.000 1.302 61 G CA -0.176 45.115 45.100 0.318 0.000 0.903 61 G HN 0.499 nan 8.290 nan 0.000 0.575 62 P HA 0.290 nan 4.420 nan 0.000 0.282 62 P C -0.065 177.136 177.300 -0.164 0.000 1.287 62 P CA -0.450 62.629 63.100 -0.035 0.000 0.792 62 P CB 0.297 31.921 31.700 -0.127 0.000 1.163 63 H N -1.072 117.693 119.070 -0.509 0.000 2.871 63 H HA 0.004 4.558 4.556 -0.004 0.000 0.355 63 H C 0.025 175.146 175.328 -0.345 0.000 1.092 63 H CA -0.562 55.147 56.048 -0.565 0.000 1.420 63 H CB 0.001 29.498 29.762 -0.442 0.000 1.400 63 H HN 0.294 nan 8.280 nan 0.000 0.604 64 F N 3.356 123.169 119.950 -0.229 0.000 2.533 64 F HA 0.005 4.530 4.527 -0.003 0.000 0.378 64 F C 0.160 175.837 175.800 -0.204 0.000 1.070 64 F CA -0.544 57.326 58.000 -0.216 0.000 1.172 64 F CB -0.117 38.792 39.000 -0.151 0.000 1.085 64 F HN 0.467 nan 8.300 nan 0.000 0.552 65 N N 7.973 126.373 118.700 -0.500 0.000 2.673 65 N HA 0.305 5.043 4.740 -0.003 0.000 0.265 65 N C -2.185 173.068 175.510 -0.428 0.000 1.709 65 N CA -1.429 51.330 53.050 -0.485 0.000 0.792 65 N CB 0.566 38.754 38.487 -0.498 0.000 1.286 65 N HN 0.265 nan 8.380 nan 0.000 0.506 66 P HA -0.012 nan 4.420 nan 0.000 0.226 66 P C 0.835 177.985 177.300 -0.250 0.000 1.153 66 P CA 0.645 63.520 63.100 -0.376 0.000 0.777 66 P CB 0.624 32.050 31.700 -0.458 0.000 0.794 67 L N -0.904 120.163 121.223 -0.259 0.000 2.607 67 L HA 0.156 4.494 4.340 -0.003 0.000 0.228 67 L C 0.427 177.243 176.870 -0.092 0.000 1.123 67 L CA -0.024 54.726 54.840 -0.150 0.000 0.890 67 L CB -0.553 41.417 42.059 -0.147 0.000 1.103 67 L HN -0.168 nan 8.230 nan 0.000 0.468 68 S N 0.692 116.337 115.700 -0.093 0.000 3.706 68 S HA -0.132 4.336 4.470 -0.003 0.000 0.363 68 S C 0.341 174.938 174.600 -0.006 0.000 0.999 68 S CA 0.480 58.652 58.200 -0.046 0.000 1.143 68 S CB -1.134 62.042 63.200 -0.040 0.000 0.902 68 S HN 0.356 nan 8.310 nan 0.000 0.476 69 R N 1.024 121.545 120.500 0.035 0.000 2.700 69 R HA 0.540 4.878 4.340 -0.003 0.000 0.253 69 R C 0.642 177.002 176.300 0.099 0.000 1.091 69 R CA -0.755 55.371 56.100 0.043 0.000 1.104 69 R CB 0.459 30.764 30.300 0.009 0.000 1.202 69 R HN 0.320 nan 8.270 nan 0.000 0.532 70 K N 0.599 120.988 120.400 -0.018 0.000 2.168 70 K HA 0.081 4.399 4.320 -0.003 0.000 0.258 70 K C -0.002 176.338 176.600 -0.433 0.000 1.010 70 K CA -0.349 55.886 56.287 -0.088 0.000 0.929 70 K CB 0.279 32.740 32.500 -0.065 0.000 0.998 70 K HN 0.426 nan 8.250 nan 0.000 0.479 71 H N -0.339 118.321 119.070 -0.683 0.000 2.848 71 H HA 0.245 4.799 4.556 -0.003 0.000 0.341 71 H C 0.069 175.187 175.328 -0.349 0.000 1.060 71 H CA 1.087 56.642 56.048 -0.822 0.000 1.444 71 H CB 0.535 30.058 29.762 -0.398 0.000 1.446 71 H HN 0.665 nan 8.280 nan 0.000 0.583 72 G N 1.909 110.177 108.800 -0.887 0.000 2.827 72 G HA2 0.501 4.459 3.960 -0.003 0.000 0.296 72 G HA3 0.501 4.459 3.960 -0.003 0.000 0.296 72 G C -0.381 174.227 174.900 -0.488 0.000 1.362 72 G CA -0.527 44.271 45.100 -0.503 0.000 0.809 72 G HN 0.885 nan 8.290 nan 0.000 0.522 73 G N -0.836 107.840 108.800 -0.206 0.000 2.528 73 G HA2 0.548 4.506 3.960 -0.003 0.000 0.289 73 G HA3 0.548 4.506 3.960 -0.003 0.000 0.289 73 G C -0.991 173.872 174.900 -0.061 0.000 1.192 73 G CA -0.900 44.144 45.100 -0.094 0.000 0.921 73 G HN 0.344 nan 8.290 nan 0.000 0.512 74 P HA -0.043 nan 4.420 nan 0.000 0.220 74 P C 1.085 178.394 177.300 0.015 0.000 1.148 74 P CA 1.090 64.204 63.100 0.025 0.000 0.803 74 P CB 0.336 32.077 31.700 0.068 0.000 0.782 75 K N -0.673 119.731 120.400 0.007 0.000 2.459 75 K HA 0.046 4.364 4.320 -0.003 0.000 0.193 75 K C 0.162 176.757 176.600 -0.008 0.000 1.030 75 K CA 0.184 56.474 56.287 0.005 0.000 1.026 75 K CB -0.048 32.456 32.500 0.007 0.000 0.809 75 K HN 0.210 nan 8.250 nan 0.000 0.504 76 D N 1.033 121.418 120.400 -0.025 0.000 2.264 76 D HA -0.001 4.637 4.640 -0.003 0.000 0.249 76 D C 0.788 177.067 176.300 -0.034 0.000 1.070 76 D CA -0.048 53.930 54.000 -0.037 0.000 0.912 76 D CB 1.665 42.426 40.800 -0.065 0.000 1.193 76 D HN 0.031 nan 8.370 nan 0.000 0.427 77 E N 0.911 121.094 120.200 -0.028 0.000 2.051 77 E HA -0.213 4.135 4.350 -0.003 0.000 0.192 77 E C 0.034 176.611 176.600 -0.038 0.000 0.991 77 E CA 0.880 57.266 56.400 -0.023 0.000 0.799 77 E CB 0.259 29.949 29.700 -0.017 0.000 0.748 77 E HN 0.291 nan 8.360 nan 0.000 0.449 78 E N 0.754 120.922 120.200 -0.054 0.000 1.996 78 E HA 0.087 4.435 4.350 -0.003 0.000 0.280 78 E C -0.995 175.528 176.600 -0.129 0.000 1.092 78 E CA -0.150 56.205 56.400 -0.075 0.000 0.862 78 E CB 0.172 29.831 29.700 -0.068 0.000 1.066 78 E HN 0.211 nan 8.360 nan 0.000 0.396 79 R N 2.060 122.478 120.500 -0.136 0.000 2.716 79 R HA 0.412 4.750 4.340 -0.003 0.000 0.271 79 R C -0.844 175.379 176.300 -0.127 0.000 1.028 79 R CA -0.966 55.004 56.100 -0.216 0.000 0.883 79 R CB 0.591 30.796 30.300 -0.157 0.000 1.250 79 R HN 0.391 nan 8.270 nan 0.000 0.465 80 H N -0.133 118.880 119.070 -0.095 0.000 2.690 80 H HA 0.072 4.626 4.556 -0.003 0.000 0.365 80 H C 1.130 176.386 175.328 -0.120 0.000 1.142 80 H CA -0.566 55.422 56.048 -0.100 0.000 1.417 80 H CB 1.421 31.177 29.762 -0.011 0.000 1.446 80 H HN 0.272 nan 8.280 nan 0.000 0.599 81 V N 2.339 122.193 119.914 -0.099 0.000 2.332 81 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 81 V C 2.311 178.435 176.094 0.051 0.000 1.055 81 V CA 2.358 64.584 62.300 -0.123 0.000 1.038 81 V CB -0.737 30.838 31.823 -0.413 0.000 0.651 81 V HN 1.075 nan 8.190 nan 0.000 0.450 82 G N -0.718 108.142 108.800 0.100 0.000 2.848 82 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.208 82 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.208 82 G C 0.169 175.152 174.900 0.138 0.000 1.152 82 G CA -0.051 45.150 45.100 0.167 0.000 0.789 82 G HN 0.450 nan 8.290 nan 0.000 0.531 83 D N 0.697 121.177 120.400 0.134 0.000 2.374 83 D HA 0.220 4.858 4.640 -0.003 0.000 0.240 83 D C 1.050 177.444 176.300 0.157 0.000 1.229 83 D CA -0.003 54.087 54.000 0.151 0.000 0.895 83 D CB 1.254 42.039 40.800 -0.025 0.000 1.046 83 D HN 0.108 nan 8.370 nan 0.000 0.498 84 L N 1.442 122.794 121.223 0.215 0.000 2.769 84 L HA 0.248 4.586 4.340 -0.003 0.000 0.240 84 L C 1.548 178.564 176.870 0.243 0.000 1.163 84 L CA -0.233 54.737 54.840 0.216 0.000 0.962 84 L CB -0.163 42.036 42.059 0.233 0.000 1.258 84 L HN 0.560 nan 8.230 nan 0.000 0.513 85 G N 1.050 109.983 108.800 0.223 0.000 2.514 85 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.265 85 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.265 85 G C -0.208 174.794 174.900 0.171 0.000 1.150 85 G CA -0.345 44.862 45.100 0.179 0.000 0.959 85 G HN 0.292 nan 8.290 nan 0.000 0.556 86 N N -0.010 118.761 118.700 0.119 0.000 2.265 86 N HA 0.618 5.356 4.740 -0.003 0.000 0.300 86 N C -0.125 175.382 175.510 -0.005 0.000 1.148 86 N CA 0.256 53.352 53.050 0.078 0.000 0.772 86 N CB 2.403 40.923 38.487 0.056 0.000 1.434 86 N HN 1.265 nan 8.380 nan 0.000 0.481 87 V N -1.415 118.452 119.914 -0.079 0.000 2.769 87 V HA 0.719 4.837 4.120 -0.003 0.000 0.312 87 V C 0.015 176.088 176.094 -0.034 0.000 1.058 87 V CA -0.380 61.815 62.300 -0.174 0.000 0.952 87 V CB 1.638 33.192 31.823 -0.447 0.000 1.019 87 V HN 0.549 nan 8.190 nan 0.000 0.445 88 T N 3.384 117.916 114.554 -0.037 0.000 2.786 88 T HA 0.758 5.106 4.350 -0.003 0.000 0.283 88 T C 0.042 174.752 174.700 0.016 0.000 0.992 88 T CA 0.107 62.217 62.100 0.016 0.000 0.954 88 T CB 1.182 70.050 68.868 0.000 0.000 0.934 88 T HN 1.326 nan 8.240 nan 0.000 0.440 89 A N 3.488 126.351 122.820 0.072 0.000 2.310 89 A HA 0.642 4.960 4.320 -0.003 0.000 0.299 89 A C 0.360 177.964 177.584 0.034 0.000 1.147 89 A CA -0.844 51.216 52.037 0.039 0.000 0.818 89 A CB 0.327 19.361 19.000 0.058 0.000 1.096 89 A HN 0.858 nan 8.150 nan 0.000 0.495 90 D N 1.177 121.584 120.400 0.012 0.000 2.447 90 D HA 0.145 4.783 4.640 -0.003 0.000 0.265 90 D C 0.841 177.149 176.300 0.014 0.000 1.250 90 D CA -0.468 53.538 54.000 0.010 0.000 1.046 90 D CB 0.390 41.190 40.800 0.001 0.000 1.095 90 D HN 0.296 nan 8.370 nan 0.000 0.555 91 K N -0.779 119.628 120.400 0.010 0.000 2.147 91 K HA -0.109 4.209 4.320 -0.003 0.000 0.205 91 K C 0.881 177.486 176.600 0.009 0.000 1.049 91 K CA 1.313 57.606 56.287 0.011 0.000 0.936 91 K CB -0.353 32.151 32.500 0.008 0.000 0.722 91 K HN 0.323 nan 8.250 nan 0.000 0.446 92 D N -0.836 119.566 120.400 0.003 0.000 2.363 92 D HA 0.065 4.703 4.640 -0.003 0.000 0.226 92 D C 0.698 176.996 176.300 -0.004 0.000 1.020 92 D CA 1.070 55.069 54.000 -0.001 0.000 0.892 92 D CB 0.291 41.089 40.800 -0.004 0.000 0.900 92 D HN 0.447 nan 8.370 nan 0.000 0.531 93 G N 0.171 108.970 108.800 -0.002 0.000 2.132 93 G HA2 -0.251 3.706 3.960 -0.003 0.000 0.234 93 G HA3 -0.251 3.706 3.960 -0.003 0.000 0.234 93 G C 0.194 175.074 174.900 -0.034 0.000 0.989 93 G CA 0.132 45.225 45.100 -0.012 0.000 0.676 93 G HN 0.259 nan 8.290 nan 0.000 0.522 94 V N 0.639 120.536 119.914 -0.027 0.000 2.398 94 V HA 0.801 4.919 4.120 -0.003 0.000 0.286 94 V C 0.554 176.623 176.094 -0.042 0.000 1.026 94 V CA -0.250 62.027 62.300 -0.039 0.000 0.868 94 V CB 1.642 33.449 31.823 -0.027 0.000 0.982 94 V HN 1.149 nan 8.190 nan 0.000 0.443 95 A N 3.341 126.121 122.820 -0.067 0.000 2.271 95 A HA 0.636 4.954 4.320 -0.003 0.000 0.317 95 A C -0.523 177.013 177.584 -0.080 0.000 1.245 95 A CA -0.572 51.418 52.037 -0.079 0.000 0.857 95 A CB 0.334 19.259 19.000 -0.124 0.000 1.175 95 A HN 0.745 nan 8.150 nan 0.000 0.512 96 D N 2.354 122.720 120.400 -0.057 0.000 2.347 96 D HA 0.359 4.997 4.640 -0.003 0.000 0.235 96 D C -0.227 176.040 176.300 -0.055 0.000 1.149 96 D CA 0.276 54.253 54.000 -0.038 0.000 0.850 96 D CB 1.432 42.224 40.800 -0.014 0.000 1.061 96 D HN 0.183 nan 8.370 nan 0.000 0.487 97 V N 2.021 121.894 119.914 -0.067 0.000 2.465 97 V HA 0.441 4.559 4.120 -0.003 0.000 0.279 97 V C 0.456 176.561 176.094 0.019 0.000 1.045 97 V CA -0.225 62.016 62.300 -0.098 0.000 0.938 97 V CB 1.494 33.200 31.823 -0.194 0.000 0.986 97 V HN 0.502 nan 8.190 nan 0.000 0.467 98 S N 5.965 121.676 115.700 0.019 0.000 2.609 98 S HA 0.649 5.117 4.470 -0.003 0.000 0.250 98 S C -1.136 173.498 174.600 0.057 0.000 1.112 98 S CA -0.418 57.825 58.200 0.071 0.000 1.102 98 S CB 0.223 63.444 63.200 0.035 0.000 1.124 98 S HN 0.550 nan 8.310 nan 0.000 0.460 99 I N 2.968 123.595 120.570 0.096 0.000 2.647 99 I HA 0.512 4.680 4.170 -0.003 0.000 0.295 99 I C -0.388 175.796 176.117 0.111 0.000 1.078 99 I CA -0.685 60.677 61.300 0.102 0.000 1.048 99 I CB 2.334 40.423 38.000 0.148 0.000 1.239 99 I HN 0.535 nan 8.210 nan 0.000 0.421 100 E N 3.883 124.138 120.200 0.091 0.000 2.187 100 E HA 0.469 4.817 4.350 -0.003 0.000 0.268 100 E C -1.765 174.895 176.600 0.100 0.000 0.896 100 E CA -0.460 55.995 56.400 0.093 0.000 0.766 100 E CB 1.862 31.596 29.700 0.058 0.000 1.142 100 E HN 0.549 nan 8.360 nan 0.000 0.408 101 D N 1.609 122.081 120.400 0.120 0.000 2.934 101 D HA 0.324 4.962 4.640 -0.003 0.000 0.230 101 D C -0.757 175.610 176.300 0.111 0.000 1.204 101 D CA -0.428 53.642 54.000 0.117 0.000 0.873 101 D CB 1.789 42.676 40.800 0.145 0.000 1.645 101 D HN 0.254 nan 8.370 nan 0.000 0.502 102 S N 1.331 117.084 115.700 0.088 0.000 2.578 102 S HA 0.109 4.577 4.470 -0.003 0.000 0.231 102 S C 1.238 175.886 174.600 0.081 0.000 0.994 102 S CA -0.277 57.967 58.200 0.074 0.000 0.956 102 S CB 0.666 63.894 63.200 0.048 0.000 0.870 102 S HN 0.389 nan 8.310 nan 0.000 0.494 103 V N 2.310 122.291 119.914 0.113 0.000 2.426 103 V HA 0.166 4.284 4.120 -0.003 0.000 0.242 103 V C 1.164 177.398 176.094 0.233 0.000 1.036 103 V CA 0.524 62.923 62.300 0.165 0.000 1.044 103 V CB -0.376 31.522 31.823 0.125 0.000 0.688 103 V HN 0.589 nan 8.190 nan 0.000 0.462 104 I N -0.882 119.802 120.570 0.191 0.000 3.112 104 I HA 0.372 4.540 4.170 -0.003 0.000 0.284 104 I C 0.174 176.398 176.117 0.179 0.000 1.227 104 I CA 0.657 62.082 61.300 0.208 0.000 1.369 104 I CB 0.511 38.624 38.000 0.189 0.000 1.376 104 I HN 0.160 nan 8.210 nan 0.000 0.608 105 S N 2.760 118.560 115.700 0.167 0.000 2.607 105 S HA 0.572 5.040 4.470 -0.003 0.000 0.273 105 S C -0.058 174.578 174.600 0.059 0.000 1.148 105 S CA -0.923 57.343 58.200 0.110 0.000 0.833 105 S CB 1.648 64.907 63.200 0.099 0.000 1.130 105 S HN 0.698 nan 8.310 nan 0.000 0.470 106 L N 2.240 123.486 121.223 0.039 0.000 2.769 106 L HA 0.363 4.701 4.340 -0.003 0.000 0.240 106 L C 0.331 177.204 176.870 0.005 0.000 1.163 106 L CA -0.091 54.747 54.840 -0.003 0.000 0.962 106 L CB 0.106 42.171 42.059 0.010 0.000 1.258 106 L HN 0.653 nan 8.230 nan 0.000 0.513 107 S N -1.650 114.066 115.700 0.026 0.000 2.638 107 S HA 0.847 5.315 4.470 -0.003 0.000 0.274 107 S C -0.007 174.623 174.600 0.050 0.000 1.157 107 S CA -0.137 58.078 58.200 0.026 0.000 0.826 107 S CB 2.328 65.539 63.200 0.020 0.000 1.139 107 S HN 0.307 nan 8.310 nan 0.000 0.474 108 G N 1.814 110.644 108.800 0.050 0.000 2.642 108 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.231 108 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.231 108 G C 0.179 175.156 174.900 0.128 0.000 1.338 108 G CA 0.696 45.839 45.100 0.072 0.000 0.883 108 G HN 1.412 nan 8.290 nan 0.000 0.570 109 D N -1.032 119.474 120.400 0.177 0.000 2.264 109 D HA -0.037 4.601 4.640 -0.003 0.000 0.208 109 D C 1.518 178.001 176.300 0.305 0.000 0.966 109 D CA 2.052 56.184 54.000 0.220 0.000 0.864 109 D CB -0.366 40.548 40.800 0.190 0.000 0.933 109 D HN 0.581 nan 8.370 nan 0.000 0.499 110 H N -0.125 119.027 119.070 0.136 0.000 2.539 110 H HA 0.217 4.771 4.556 -0.003 0.000 0.267 110 H C 0.501 175.982 175.328 0.255 0.000 0.982 110 H CA -0.473 55.691 56.048 0.194 0.000 1.146 110 H CB -0.603 29.215 29.762 0.094 0.000 1.382 110 H HN 0.345 nan 8.280 nan 0.000 0.577 111 C N 0.909 120.355 119.300 0.242 0.000 2.653 111 C HA 0.191 4.649 4.460 -0.003 0.000 0.421 111 C C 2.073 177.021 174.990 -0.070 0.000 1.334 111 C CA -0.803 58.261 59.018 0.077 0.000 1.885 111 C CB -0.874 26.876 27.740 0.017 0.000 2.645 111 C HN 0.683 nan 8.230 nan 0.000 0.601 112 I N 0.831 121.314 120.570 -0.144 0.000 3.883 112 I HA 0.301 4.469 4.170 -0.003 0.000 0.326 112 I C 0.398 176.317 176.117 -0.329 0.000 1.283 112 I CA -0.204 60.908 61.300 -0.314 0.000 1.161 112 I CB -0.461 37.385 38.000 -0.257 0.000 1.012 112 I HN 0.483 nan 8.210 nan 0.000 0.421 113 I N 3.935 124.357 120.570 -0.248 0.000 2.821 113 I HA 0.034 4.201 4.170 -0.003 0.000 0.294 113 I C 1.584 177.590 176.117 -0.185 0.000 1.210 113 I CA 1.519 62.697 61.300 -0.204 0.000 1.430 113 I CB -0.542 37.379 38.000 -0.131 0.000 1.356 113 I HN 0.636 nan 8.210 nan 0.000 0.563 114 G N 6.113 114.818 108.800 -0.160 0.000 2.159 114 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.256 114 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.256 114 G C 0.592 175.409 174.900 -0.138 0.000 0.977 114 G CA -0.061 44.966 45.100 -0.121 0.000 0.652 114 G HN 0.601 nan 8.290 nan 0.000 0.531 115 R N -0.653 119.725 120.500 -0.204 0.000 2.843 115 R HA 0.712 5.050 4.340 -0.003 0.000 0.232 115 R C -0.508 175.708 176.300 -0.140 0.000 1.305 115 R CA -0.361 55.611 56.100 -0.213 0.000 1.096 115 R CB 0.737 30.797 30.300 -0.400 0.000 1.455 115 R HN 0.113 nan 8.270 nan 0.000 0.520 116 T N 1.568 116.068 114.554 -0.090 0.000 2.797 116 T HA 0.313 4.661 4.350 -0.003 0.000 0.279 116 T C -0.948 173.727 174.700 -0.041 0.000 0.991 116 T CA -0.597 61.471 62.100 -0.054 0.000 0.979 116 T CB 1.162 70.012 68.868 -0.030 0.000 0.943 116 T HN 0.149 nan 8.240 nan 0.000 0.444 117 L N 5.089 126.278 121.223 -0.058 0.000 2.292 117 L HA 0.709 5.047 4.340 -0.003 0.000 0.284 117 L C -0.968 175.842 176.870 -0.100 0.000 1.065 117 L CA -0.143 54.647 54.840 -0.084 0.000 0.806 117 L CB 0.888 42.915 42.059 -0.053 0.000 1.175 117 L HN 0.428 nan 8.230 nan 0.000 0.431 118 V N 5.488 125.330 119.914 -0.120 0.000 2.656 118 V HA 0.529 4.647 4.120 -0.003 0.000 0.307 118 V C -0.692 175.369 176.094 -0.055 0.000 1.051 118 V CA -0.792 61.408 62.300 -0.166 0.000 0.893 118 V CB 1.963 33.562 31.823 -0.374 0.000 0.999 118 V HN 0.561 nan 8.190 nan 0.000 0.426 119 V N 4.470 124.366 119.914 -0.030 0.000 2.513 119 V HA 0.607 4.725 4.120 -0.003 0.000 0.299 119 V C -0.510 175.558 176.094 -0.044 0.000 1.035 119 V CA -0.210 62.157 62.300 0.112 0.000 0.889 119 V CB 1.534 33.450 31.823 0.154 0.000 0.988 119 V HN 0.923 nan 8.190 nan 0.000 0.440 120 H N 3.349 122.513 119.070 0.157 0.000 2.615 120 H HA 0.336 4.891 4.556 -0.002 0.000 0.346 120 H C 0.528 176.012 175.328 0.260 0.000 1.200 120 H CA -0.107 56.049 56.048 0.180 0.000 1.264 120 H CB 2.128 32.012 29.762 0.204 0.000 1.699 120 H HN 0.824 nan 8.280 nan 0.000 0.567 121 E N 0.980 121.383 120.200 0.339 0.000 2.072 121 E HA -0.063 4.285 4.350 -0.003 0.000 0.191 121 E C -0.312 176.419 176.600 0.218 0.000 0.985 121 E CA 0.993 57.562 56.400 0.282 0.000 0.801 121 E CB 0.382 30.186 29.700 0.174 0.000 0.750 121 E HN 0.397 nan 8.360 nan 0.000 0.452 122 K N -0.154 120.338 120.400 0.153 0.000 2.211 122 K HA 0.535 4.853 4.320 -0.003 0.000 0.237 122 K C -0.649 175.947 176.600 -0.006 0.000 1.002 122 K CA -0.607 55.691 56.287 0.019 0.000 0.885 122 K CB 1.635 34.158 32.500 0.038 0.000 1.136 122 K HN 0.032 nan 8.250 nan 0.000 0.448 123 A N 1.112 123.895 122.820 -0.063 0.000 2.445 123 A HA 0.002 4.320 4.320 -0.003 0.000 0.242 123 A C -0.250 177.360 177.584 0.044 0.000 1.075 123 A CA -0.003 52.022 52.037 -0.019 0.000 0.777 123 A CB 0.076 19.055 19.000 -0.035 0.000 1.013 123 A HN 0.702 nan 8.150 nan 0.000 0.493 124 D N 0.825 121.282 120.400 0.095 0.000 2.317 124 D HA 0.160 4.798 4.640 -0.003 0.000 0.252 124 D C 0.234 176.614 176.300 0.133 0.000 1.174 124 D CA -0.191 53.906 54.000 0.161 0.000 0.866 124 D CB 0.997 41.978 40.800 0.303 0.000 1.127 124 D HN 0.512 nan 8.370 nan 0.000 0.467 125 D N 3.781 124.250 120.400 0.114 0.000 2.336 125 D HA -0.050 4.588 4.640 -0.003 0.000 0.229 125 D C 1.160 177.524 176.300 0.105 0.000 1.061 125 D CA -0.117 53.933 54.000 0.084 0.000 0.875 125 D CB -0.563 40.268 40.800 0.051 0.000 0.904 125 D HN 0.558 nan 8.370 nan 0.000 0.525 126 L N -1.376 119.954 121.223 0.179 0.000 4.232 126 L HA -0.230 4.107 4.340 -0.003 0.000 0.415 126 L C 1.326 178.233 176.870 0.061 0.000 1.168 126 L CA 0.196 55.095 54.840 0.099 0.000 0.966 126 L CB -2.219 39.864 42.059 0.039 0.000 2.052 126 L HN 0.419 nan 8.230 nan 0.000 0.887 127 G N -1.027 107.874 108.800 0.168 0.000 2.148 127 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.254 127 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.254 127 G C 0.639 175.562 174.900 0.037 0.000 0.981 127 G CA 0.558 45.716 45.100 0.096 0.000 0.670 127 G HN 0.328 nan 8.290 nan 0.000 0.528 128 K N 0.222 120.644 120.400 0.037 0.000 2.455 128 K HA 0.298 4.616 4.320 -0.003 0.000 0.206 128 K C 1.951 178.561 176.600 0.017 0.000 1.027 128 K CA 0.517 56.815 56.287 0.018 0.000 1.113 128 K CB 0.721 33.230 32.500 0.014 0.000 0.850 128 K HN 0.354 nan 8.250 nan 0.000 0.503 129 G N 0.308 109.120 108.800 0.020 0.000 2.813 129 G HA2 0.068 4.026 3.960 -0.003 0.000 0.209 129 G HA3 0.068 4.026 3.960 -0.003 0.000 0.209 129 G C 1.002 175.906 174.900 0.007 0.000 1.150 129 G CA 0.414 45.522 45.100 0.013 0.000 0.785 129 G HN 0.340 nan 8.290 nan 0.000 0.535 130 G N -0.014 108.789 108.800 0.005 0.000 2.166 130 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.260 130 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.260 130 G C 0.162 175.062 174.900 -0.001 0.000 0.986 130 G CA 0.702 45.803 45.100 0.001 0.000 0.683 130 G HN 1.043 nan 8.290 nan 0.000 0.527 131 N N -1.312 117.386 118.700 -0.002 0.000 2.577 131 N HA 0.576 5.314 4.740 -0.003 0.000 0.285 131 N C 0.791 176.295 175.510 -0.009 0.000 1.309 131 N CA -0.333 52.713 53.050 -0.006 0.000 0.798 131 N CB 0.697 39.181 38.487 -0.006 0.000 1.463 131 N HN 0.183 nan 8.380 nan 0.000 0.518 132 E N -0.374 119.819 120.200 -0.012 0.000 2.208 132 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 132 E C 0.659 177.244 176.600 -0.025 0.000 0.988 132 E CA 1.269 57.660 56.400 -0.015 0.000 0.828 132 E CB -0.243 29.449 29.700 -0.013 0.000 0.763 132 E HN 0.693 nan 8.360 nan 0.000 0.478 133 E N 0.701 120.882 120.200 -0.032 0.000 2.268 133 E HA -0.109 4.239 4.350 -0.003 0.000 0.195 133 E C 1.886 178.442 176.600 -0.073 0.000 0.995 133 E CA 0.973 57.340 56.400 -0.056 0.000 0.836 133 E CB -0.209 29.459 29.700 -0.053 0.000 0.763 133 E HN 0.281 nan 8.360 nan 0.000 0.491 134 S N 0.151 115.828 115.700 -0.039 0.000 2.374 134 S HA -0.179 4.289 4.470 -0.003 0.000 0.227 134 S C 1.866 176.468 174.600 0.004 0.000 1.037 134 S CA 1.843 60.032 58.200 -0.019 0.000 1.024 134 S CB -0.438 62.768 63.200 0.009 0.000 0.861 134 S HN 0.504 nan 8.310 nan 0.000 0.456 135 T N -1.676 112.879 114.554 0.002 0.000 3.235 135 T HA 0.365 4.713 4.350 -0.003 0.000 0.251 135 T C 0.981 175.689 174.700 0.013 0.000 1.060 135 T CA -0.165 61.951 62.100 0.026 0.000 0.949 135 T CB 0.125 68.994 68.868 0.002 0.000 1.020 135 T HN 0.406 nan 8.240 nan 0.000 0.564 136 K N 0.932 121.293 120.400 -0.064 0.000 2.354 136 K HA 0.128 4.446 4.320 -0.003 0.000 0.210 136 K C 2.079 178.445 176.600 -0.391 0.000 1.184 136 K CA 0.884 57.103 56.287 -0.112 0.000 0.880 136 K CB 0.413 32.842 32.500 -0.118 0.000 1.328 136 K HN 0.370 nan 8.250 nan 0.000 0.466 137 T N -3.003 111.246 114.554 -0.509 0.000 3.004 137 T HA 0.223 4.571 4.350 -0.003 0.000 0.266 137 T C 1.316 175.609 174.700 -0.678 0.000 0.986 137 T CA 0.436 62.141 62.100 -0.657 0.000 0.902 137 T CB 0.976 69.657 68.868 -0.311 0.000 1.118 137 T HN 0.332 nan 8.240 nan 0.000 0.522 138 G N 2.817 111.253 108.800 -0.606 0.000 2.168 138 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.257 138 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.257 138 G C 0.406 175.260 174.900 -0.077 0.000 0.997 138 G CA 0.199 45.173 45.100 -0.211 0.000 0.708 138 G HN 0.645 nan 8.290 nan 0.000 0.520 139 N N -2.205 116.435 118.700 -0.101 0.000 2.708 139 N HA -0.281 4.457 4.740 -0.003 0.000 0.249 139 N C 1.423 176.924 175.510 -0.015 0.000 1.097 139 N CA 1.430 54.456 53.050 -0.041 0.000 0.710 139 N CB -1.311 37.167 38.487 -0.016 0.000 1.032 139 N HN 1.502 nan 8.380 nan 0.000 0.551 140 A N -0.126 122.666 122.820 -0.047 0.000 2.206 140 A HA 0.403 4.721 4.320 -0.003 0.000 0.211 140 A C 1.591 179.222 177.584 0.078 0.000 1.158 140 A CA 1.683 53.702 52.037 -0.030 0.000 0.761 140 A CB -0.189 18.695 19.000 -0.193 0.000 0.801 140 A HN 1.143 nan 8.150 nan 0.000 0.473 141 G N -0.359 108.497 108.800 0.094 0.000 2.562 141 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.250 141 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.250 141 G C 0.436 175.517 174.900 0.302 0.000 1.269 141 G CA 0.460 45.656 45.100 0.161 0.000 0.919 141 G HN 1.805 nan 8.290 nan 0.000 0.574 142 S N -0.228 115.603 115.700 0.219 0.000 2.580 142 S HA 0.495 4.963 4.470 -0.003 0.000 0.266 142 S C 0.517 175.215 174.600 0.164 0.000 1.354 142 S CA 0.613 58.917 58.200 0.174 0.000 1.008 142 S CB 0.759 64.019 63.200 0.100 0.000 0.898 142 S HN 0.816 nan 8.310 nan 0.000 0.555 143 R N 1.800 122.311 120.500 0.019 0.000 2.198 143 R HA 0.357 4.695 4.340 -0.003 0.000 0.339 143 R C 0.537 176.779 176.300 -0.097 0.000 1.020 143 R CA -0.345 55.651 56.100 -0.173 0.000 0.864 143 R CB 0.503 30.681 30.300 -0.203 0.000 1.105 143 R HN 0.652 nan 8.270 nan 0.000 0.463 144 L N 1.302 122.472 121.223 -0.088 0.000 2.162 144 L HA 0.221 4.559 4.340 -0.003 0.000 0.205 144 L C 0.839 177.673 176.870 -0.060 0.000 1.086 144 L CA 0.559 55.372 54.840 -0.046 0.000 0.778 144 L CB 0.026 42.069 42.059 -0.027 0.000 0.928 144 L HN 0.615 nan 8.230 nan 0.000 0.446 145 A N -0.957 121.814 122.820 -0.082 0.000 2.612 145 A HA 0.623 4.941 4.320 -0.003 0.000 0.293 145 A C -1.173 176.362 177.584 -0.082 0.000 1.075 145 A CA -0.489 51.509 52.037 -0.066 0.000 0.680 145 A CB 1.338 20.311 19.000 -0.046 0.000 1.279 145 A HN 0.249 nan 8.150 nan 0.000 0.411 146 c N -1.060 117.500 118.600 -0.066 0.000 3.306 146 c HA 1.051 5.619 4.570 -0.003 0.000 0.335 146 c C 0.051 174.114 174.090 -0.044 0.000 1.382 146 c CA -0.017 56.268 56.329 -0.073 0.000 1.254 146 c CB 1.190 43.632 42.510 -0.114 0.000 1.555 146 c HN 2.564 nan 8.230 nan 0.000 0.463 147 G N -0.180 108.597 108.800 -0.039 0.000 2.601 147 G HA2 0.628 4.586 3.960 -0.003 0.000 0.291 147 G HA3 0.628 4.586 3.960 -0.003 0.000 0.291 147 G C -1.670 173.211 174.900 -0.032 0.000 1.456 147 G CA -0.435 44.648 45.100 -0.027 0.000 0.804 147 G HN 1.353 nan 8.290 nan 0.000 0.499 148 V N 0.959 120.854 119.914 -0.032 0.000 2.583 148 V HA 0.328 4.446 4.120 -0.003 0.000 0.287 148 V C 0.515 176.576 176.094 -0.056 0.000 1.051 148 V CA -0.340 61.932 62.300 -0.047 0.000 1.010 148 V CB 1.316 33.115 31.823 -0.039 0.000 0.988 148 V HN 0.533 nan 8.190 nan 0.000 0.478 149 I N 4.065 124.574 120.570 -0.100 0.000 2.379 149 I HA 0.452 4.620 4.170 -0.003 0.000 0.290 149 I C 0.932 176.971 176.117 -0.130 0.000 1.063 149 I CA 0.495 61.708 61.300 -0.147 0.000 1.351 149 I CB 0.748 38.559 38.000 -0.315 0.000 1.410 149 I HN 0.745 nan 8.210 nan 0.000 0.505 150 G N 6.529 115.277 108.800 -0.086 0.000 2.432 150 G HA2 0.661 4.619 3.960 -0.003 0.000 0.331 150 G HA3 0.661 4.619 3.960 -0.003 0.000 0.331 150 G C -0.425 174.443 174.900 -0.054 0.000 1.170 150 G CA -0.806 44.256 45.100 -0.062 0.000 0.943 150 G HN 0.479 nan 8.290 nan 0.000 0.483 151 I N 1.211 121.754 120.570 -0.043 0.000 2.618 151 I HA 0.297 4.465 4.170 -0.003 0.000 0.284 151 I C 0.942 177.056 176.117 -0.007 0.000 1.146 151 I CA 0.190 61.475 61.300 -0.025 0.000 1.425 151 I CB 0.995 38.983 38.000 -0.020 0.000 1.383 151 I HN 0.492 nan 8.210 nan 0.000 0.562 152 A N 6.358 129.183 122.820 0.009 0.000 2.330 152 A HA 0.564 4.882 4.320 -0.003 0.000 0.329 152 A C -0.288 177.312 177.584 0.027 0.000 1.135 152 A CA -0.738 51.311 52.037 0.019 0.000 0.817 152 A CB 1.125 20.142 19.000 0.028 0.000 1.269 152 A HN 0.758 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481