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 3cg0_1_B DATA FIRST_RESID 7 DATA SEQUENCE LPGVLIVEDG RLAAATLRIQ LESLGYDVLG VFDNGEEAVR CAPDLRPDIA DATA SEQUENCE LVDIMLCGAL DGVETAARLA AGCNLPIIFI TSSQDVETFQ RAKRVNPFGY DATA SEQUENCE LAKPVAADTL HRSIEMAIHK KKLEE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.892 176.870 0.037 0.000 1.165 7 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 7 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 8 P HA 0.303 nan 4.420 nan 0.000 0.271 8 P C -0.124 177.280 177.300 0.173 0.000 1.220 8 P CA -0.040 63.143 63.100 0.138 0.000 0.768 8 P CB 0.834 32.671 31.700 0.229 0.000 0.848 9 G N 1.733 110.593 108.800 0.100 0.000 2.338 9 G HA2 0.495 4.456 3.960 0.001 0.000 0.298 9 G HA3 0.495 4.456 3.960 0.001 0.000 0.298 9 G C -0.822 174.106 174.900 0.047 0.000 1.140 9 G CA -0.374 44.770 45.100 0.074 0.000 0.860 9 G HN 0.393 nan 8.290 nan 0.000 0.470 10 V N 3.289 123.219 119.914 0.027 0.000 2.495 10 V HA 0.441 4.562 4.120 0.001 0.000 0.298 10 V C -0.078 176.018 176.094 0.003 0.000 1.031 10 V CA -0.801 61.486 62.300 -0.021 0.000 0.871 10 V CB 1.626 33.393 31.823 -0.094 0.000 0.988 10 V HN 0.688 nan 8.190 nan 0.000 0.432 11 L N 5.728 126.963 121.223 0.019 0.000 2.295 11 L HA 0.657 4.998 4.340 0.001 0.000 0.285 11 L C -0.778 176.128 176.870 0.060 0.000 1.035 11 L CA -0.132 54.755 54.840 0.078 0.000 0.806 11 L CB 1.175 43.311 42.059 0.129 0.000 1.214 11 L HN 0.556 nan 8.230 nan 0.000 0.426 12 I N 5.374 125.987 120.570 0.073 0.000 2.406 12 I HA 0.376 4.547 4.170 0.001 0.000 0.290 12 I C -0.901 175.303 176.117 0.144 0.000 0.999 12 I CA -0.819 60.516 61.300 0.057 0.000 1.124 12 I CB 1.855 39.854 38.000 -0.002 0.000 1.289 12 I HN 0.198 nan 8.210 nan 0.000 0.441 13 V N 4.477 124.470 119.914 0.131 0.000 2.350 13 V HA 0.598 4.719 4.120 0.001 0.000 0.285 13 V C -0.518 175.638 176.094 0.104 0.000 1.014 13 V CA -0.512 61.883 62.300 0.158 0.000 0.831 13 V CB 1.176 33.077 31.823 0.131 0.000 1.000 13 V HN 0.762 nan 8.190 nan 0.000 0.433 14 E N 2.600 122.856 120.200 0.092 0.000 2.311 14 E HA 0.321 4.672 4.350 0.001 0.000 0.281 14 E C -0.047 176.587 176.600 0.057 0.000 0.905 14 E CA -0.429 56.010 56.400 0.064 0.000 0.778 14 E CB 2.150 31.876 29.700 0.043 0.000 1.240 14 E HN 0.528 nan 8.360 nan 0.000 0.410 15 D N 2.561 122.991 120.400 0.051 0.000 2.183 15 D HA 0.092 4.732 4.640 0.001 0.000 0.203 15 D C 0.563 176.883 176.300 0.033 0.000 0.969 15 D CA 1.212 55.238 54.000 0.043 0.000 0.842 15 D CB 0.097 40.920 40.800 0.039 0.000 0.957 15 D HN 0.451 nan 8.370 nan 0.000 0.484 16 G N 0.184 109.001 108.800 0.028 0.000 2.355 16 G HA2 0.105 4.066 3.960 0.001 0.000 0.276 16 G HA3 0.105 4.066 3.960 0.001 0.000 0.276 16 G C 0.676 175.585 174.900 0.015 0.000 1.198 16 G CA -0.510 44.602 45.100 0.020 0.000 0.876 16 G HN 0.142 nan 8.290 nan 0.000 0.478 17 R N 2.002 122.510 120.500 0.012 0.000 2.070 17 R HA -0.079 4.262 4.340 0.001 0.000 0.233 17 R C 2.102 178.403 176.300 0.002 0.000 1.137 17 R CA 1.115 57.219 56.100 0.007 0.000 0.945 17 R CB -0.172 30.132 30.300 0.007 0.000 0.845 17 R HN 0.485 nan 8.270 nan 0.000 0.430 18 L N 0.652 121.877 121.223 0.003 0.000 2.179 18 L HA 0.129 4.470 4.340 0.001 0.000 0.208 18 L C 2.175 179.046 176.870 0.001 0.000 1.096 18 L CA 1.789 56.630 54.840 0.001 0.000 0.779 18 L CB -0.485 41.575 42.059 0.002 0.000 0.922 18 L HN 0.258 nan 8.230 nan 0.000 0.443 19 A N -0.210 122.613 122.820 0.004 0.000 1.902 19 A HA -0.120 4.201 4.320 0.001 0.000 0.217 19 A C 2.469 180.054 177.584 0.002 0.000 1.181 19 A CA 1.838 53.878 52.037 0.005 0.000 0.623 19 A CB -1.133 17.873 19.000 0.010 0.000 0.818 19 A HN 0.536 nan 8.150 nan 0.000 0.443 20 A N -0.112 122.709 122.820 0.002 0.000 1.877 20 A HA 0.130 4.451 4.320 0.001 0.000 0.216 20 A C 2.545 180.120 177.584 -0.015 0.000 1.186 20 A CA 2.309 54.342 52.037 -0.006 0.000 0.620 20 A CB -1.145 17.851 19.000 -0.007 0.000 0.822 20 A HN 1.097 nan 8.150 nan 0.000 0.443 21 A N -0.934 121.878 122.820 -0.014 0.000 1.865 21 A HA -0.126 4.195 4.320 0.001 0.000 0.217 21 A C 2.322 179.900 177.584 -0.010 0.000 1.191 21 A CA 2.460 54.488 52.037 -0.015 0.000 0.623 21 A CB -1.476 17.517 19.000 -0.011 0.000 0.826 21 A HN 0.446 nan 8.150 nan 0.000 0.444 22 T N 0.442 114.993 114.554 -0.006 0.000 2.720 22 T HA -0.149 4.202 4.350 0.001 0.000 0.268 22 T C 1.812 176.509 174.700 -0.004 0.000 1.037 22 T CA 1.629 63.727 62.100 -0.003 0.000 1.144 22 T CB -0.419 68.449 68.868 -0.001 0.000 0.864 22 T HN 0.343 nan 8.240 nan 0.000 0.444 23 L N 0.207 121.425 121.223 -0.008 0.000 2.046 23 L HA -0.067 4.274 4.340 0.001 0.000 0.208 23 L C 2.911 179.771 176.870 -0.017 0.000 1.077 23 L CA 1.314 56.145 54.840 -0.015 0.000 0.747 23 L CB -0.415 41.632 42.059 -0.019 0.000 0.896 23 L HN 0.143 nan 8.230 nan 0.000 0.432 24 R N 0.612 121.101 120.500 -0.018 0.000 2.088 24 R HA -0.206 4.134 4.340 0.001 0.000 0.232 24 R C 2.345 178.645 176.300 0.001 0.000 1.136 24 R CA 2.111 58.201 56.100 -0.016 0.000 0.926 24 R CB -0.478 29.806 30.300 -0.026 0.000 0.837 24 R HN 0.267 nan 8.270 nan 0.000 0.429 25 I N 0.910 121.480 120.570 0.001 0.000 2.151 25 I HA -0.363 3.808 4.170 0.001 0.000 0.243 25 I C 2.692 178.821 176.117 0.021 0.000 1.080 25 I CA 1.642 62.947 61.300 0.009 0.000 1.339 25 I CB -0.455 37.547 38.000 0.005 0.000 1.039 25 I HN 0.371 nan 8.210 nan 0.000 0.409 26 Q N 0.599 120.411 119.800 0.019 0.000 2.002 26 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 26 Q C 2.457 178.495 176.000 0.063 0.000 0.988 26 Q CA 1.706 57.527 55.803 0.031 0.000 0.843 26 Q CB -0.273 28.475 28.738 0.018 0.000 0.908 26 Q HN 0.504 nan 8.270 nan 0.000 0.420 27 L N 0.551 121.808 121.223 0.056 0.000 2.013 27 L HA -0.260 4.081 4.340 0.001 0.000 0.212 27 L C 2.234 179.222 176.870 0.196 0.000 1.073 27 L CA 1.463 56.380 54.840 0.127 0.000 0.753 27 L CB -0.446 41.621 42.059 0.013 0.000 0.890 27 L HN 0.284 nan 8.230 nan 0.000 0.432 28 E N -0.536 119.725 120.200 0.102 0.000 2.204 28 E HA -0.152 4.198 4.350 0.001 0.000 0.195 28 E C 2.183 178.816 176.600 0.055 0.000 0.990 28 E CA 1.150 57.595 56.400 0.075 0.000 0.821 28 E CB 0.023 29.746 29.700 0.040 0.000 0.750 28 E HN 0.358 nan 8.360 nan 0.000 0.477 29 S N 0.371 116.103 115.700 0.054 0.000 2.515 29 S HA 0.009 4.480 4.470 0.001 0.000 0.231 29 S C 1.325 175.947 174.600 0.036 0.000 0.987 29 S CA 0.591 58.813 58.200 0.036 0.000 0.936 29 S CB 0.141 63.360 63.200 0.032 0.000 0.766 29 S HN 0.183 nan 8.310 nan 0.000 0.528 30 L N 0.212 121.477 121.223 0.069 0.000 2.910 30 L HA 0.386 4.727 4.340 0.001 0.000 0.252 30 L C 1.297 178.100 176.870 -0.113 0.000 1.195 30 L CA -0.045 54.817 54.840 0.037 0.000 1.003 30 L CB 0.136 42.294 42.059 0.164 0.000 1.328 30 L HN 0.324 nan 8.230 nan 0.000 0.540 31 G N -0.958 107.793 108.800 -0.081 0.000 2.143 31 G HA2 -0.322 3.639 3.960 0.001 0.000 0.248 31 G HA3 -0.322 3.639 3.960 0.001 0.000 0.248 31 G C -0.080 174.691 174.900 -0.216 0.000 0.991 31 G CA -0.168 44.839 45.100 -0.155 0.000 0.689 31 G HN 0.263 nan 8.290 nan 0.000 0.522 32 Y N 0.072 120.369 120.300 -0.005 0.000 2.316 32 Y HA 0.571 5.122 4.550 0.001 0.000 0.324 32 Y C 0.497 176.393 175.900 -0.007 0.000 1.267 32 Y CA -0.762 57.335 58.100 -0.005 0.000 1.311 32 Y CB 1.050 39.507 38.460 -0.005 0.000 1.267 32 Y HN 0.053 nan 8.280 nan 0.000 0.516 33 D N 1.366 121.873 120.400 0.179 0.000 2.441 33 D HA 0.218 4.858 4.640 0.001 0.000 0.231 33 D C -1.330 175.016 176.300 0.076 0.000 1.073 33 D CA -0.325 53.730 54.000 0.091 0.000 0.850 33 D CB 1.076 41.913 40.800 0.062 0.000 1.062 33 D HN 0.341 nan 8.370 nan 0.000 0.524 34 V N 4.822 124.763 119.914 0.045 0.000 2.432 34 V HA 0.188 4.309 4.120 0.001 0.000 0.271 34 V C 0.213 176.302 176.094 -0.009 0.000 1.046 34 V CA -0.243 62.063 62.300 0.009 0.000 0.945 34 V CB 0.968 32.782 31.823 -0.014 0.000 0.992 34 V HN 0.451 nan 8.190 nan 0.000 0.471 35 L N 6.149 127.370 121.223 -0.004 0.000 2.253 35 L HA 0.586 4.926 4.340 0.001 0.000 0.205 35 L C 1.254 178.103 176.870 -0.035 0.000 1.078 35 L CA 1.314 56.155 54.840 0.002 0.000 0.805 35 L CB -0.657 41.423 42.059 0.036 0.000 0.963 35 L HN 0.918 nan 8.230 nan 0.000 0.459 36 G N -1.334 107.420 108.800 -0.077 0.000 2.746 36 G HA2 0.565 4.526 3.960 0.001 0.000 0.297 36 G HA3 0.565 4.526 3.960 0.001 0.000 0.297 36 G C -1.954 172.647 174.900 -0.499 0.000 1.426 36 G CA -0.287 44.606 45.100 -0.345 0.000 0.989 36 G HN -0.252 nan 8.290 nan 0.000 0.520 37 V N 1.683 121.173 119.914 -0.708 0.000 2.409 37 V HA 0.655 4.776 4.120 0.001 0.000 0.291 37 V C -0.976 174.730 176.094 -0.647 0.000 1.020 37 V CA -0.591 61.419 62.300 -0.483 0.000 0.848 37 V CB 0.722 32.406 31.823 -0.231 0.000 0.990 37 V HN 0.570 nan 8.190 nan 0.000 0.430 38 F N 2.198 122.148 119.950 0.001 0.000 2.546 38 F HA 0.505 5.033 4.527 0.001 0.000 0.320 38 F C 0.605 176.410 175.800 0.007 0.000 1.076 38 F CA -1.117 56.885 58.000 0.004 0.000 0.928 38 F CB 1.901 40.903 39.000 0.004 0.000 1.189 38 F HN 0.630 nan 8.300 nan 0.000 0.465 39 D N -1.489 119.029 120.400 0.196 0.000 2.398 39 D HA 0.115 4.756 4.640 0.001 0.000 0.210 39 D C -0.500 175.863 176.300 0.104 0.000 1.094 39 D CA -0.127 53.942 54.000 0.115 0.000 0.839 39 D CB -0.000 40.843 40.800 0.072 0.000 0.963 39 D HN 0.409 nan 8.370 nan 0.000 0.506 40 N N -0.795 117.981 118.700 0.126 0.000 2.484 40 N HA 0.227 4.967 4.740 0.001 0.000 0.269 40 N C 0.702 176.229 175.510 0.028 0.000 1.237 40 N CA -0.667 52.424 53.050 0.068 0.000 0.838 40 N CB 1.567 40.084 38.487 0.051 0.000 1.593 40 N HN -0.056 nan 8.380 nan 0.000 0.485 41 G N 0.682 109.484 108.800 0.003 0.000 2.403 41 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 41 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 41 G C 1.176 176.024 174.900 -0.085 0.000 1.154 41 G CA 1.391 46.470 45.100 -0.035 0.000 0.784 41 G HN 0.811 nan 8.290 nan 0.000 0.538 42 E N 1.859 122.022 120.200 -0.062 0.000 2.077 42 E HA -0.171 4.180 4.350 0.001 0.000 0.193 42 E C 2.115 178.640 176.600 -0.124 0.000 0.989 42 E CA 1.872 58.228 56.400 -0.072 0.000 0.800 42 E CB -0.643 29.034 29.700 -0.038 0.000 0.746 42 E HN 0.652 nan 8.360 nan 0.000 0.452 43 E N 0.464 120.577 120.200 -0.144 0.000 2.299 43 E HA 0.056 4.407 4.350 0.001 0.000 0.193 43 E C 1.994 178.259 176.600 -0.559 0.000 0.998 43 E CA 0.658 56.938 56.400 -0.200 0.000 0.851 43 E CB -0.137 29.534 29.700 -0.047 0.000 0.795 43 E HN 0.310 nan 8.360 nan 0.000 0.492 44 A N 1.442 123.801 122.820 -0.768 0.000 1.877 44 A HA -0.108 4.213 4.320 0.001 0.000 0.216 44 A C 2.457 179.686 177.584 -0.592 0.000 1.186 44 A CA 1.570 52.891 52.037 -1.193 0.000 0.620 44 A CB -0.839 17.796 19.000 -0.609 0.000 0.822 44 A HN 0.200 nan 8.150 nan 0.000 0.443 45 V N -0.219 119.502 119.914 -0.321 0.000 2.515 45 V HA -0.188 3.933 4.120 0.001 0.000 0.250 45 V C 2.607 178.608 176.094 -0.155 0.000 1.058 45 V CA 2.099 64.289 62.300 -0.183 0.000 1.064 45 V CB -0.779 30.975 31.823 -0.115 0.000 0.675 45 V HN 0.595 nan 8.190 nan 0.000 0.461 46 R N -0.760 119.637 120.500 -0.172 0.000 2.073 46 R HA -0.114 4.227 4.340 0.001 0.000 0.229 46 R C 2.063 178.304 176.300 -0.098 0.000 1.120 46 R CA 1.892 57.924 56.100 -0.112 0.000 0.967 46 R CB -0.260 29.986 30.300 -0.091 0.000 0.862 46 R HN 0.526 nan 8.270 nan 0.000 0.436 47 C N -0.270 118.939 119.300 -0.152 0.000 2.634 47 C HA 0.315 4.776 4.460 0.001 0.000 0.268 47 C C 2.554 177.536 174.990 -0.012 0.000 1.322 47 C CA 0.035 59.025 59.018 -0.047 0.000 1.737 47 C CB -0.088 27.684 27.740 0.053 0.000 1.976 47 C HN 0.600 nan 8.230 nan 0.000 0.547 48 A N 2.394 125.167 122.820 -0.078 0.000 1.877 48 A HA -0.096 4.224 4.320 0.001 0.000 0.216 48 A C 0.101 177.685 177.584 -0.001 0.000 1.186 48 A CA 1.781 53.805 52.037 -0.022 0.000 0.620 48 A CB -1.750 17.214 19.000 -0.060 0.000 0.822 48 A HN 0.418 nan 8.150 nan 0.000 0.443 49 P HA -0.104 nan 4.420 nan 0.000 0.215 49 P C 0.032 177.336 177.300 0.007 0.000 1.153 49 P CA 1.425 64.521 63.100 -0.006 0.000 0.853 49 P CB -0.190 31.503 31.700 -0.012 0.000 0.788 50 D N -1.754 118.653 120.400 0.012 0.000 2.676 50 D HA 0.115 4.756 4.640 0.001 0.000 0.239 50 D C 0.796 177.116 176.300 0.033 0.000 1.213 50 D CA 0.287 54.300 54.000 0.020 0.000 0.835 50 D CB -0.244 40.567 40.800 0.019 0.000 1.009 50 D HN -0.009 nan 8.370 nan 0.000 0.479 51 L N -0.826 120.419 121.223 0.037 0.000 3.195 51 L HA 0.273 4.613 4.340 0.001 0.000 0.290 51 L C -0.132 176.762 176.870 0.039 0.000 1.092 51 L CA 0.154 55.024 54.840 0.050 0.000 1.094 51 L CB 0.299 42.409 42.059 0.085 0.000 1.743 51 L HN -0.161 nan 8.230 nan 0.000 0.579 52 R N 0.577 121.095 120.500 0.030 0.000 3.146 52 R HA -0.131 4.210 4.340 0.001 0.000 0.250 52 R C -2.257 174.058 176.300 0.025 0.000 0.912 52 R CA 0.408 56.521 56.100 0.021 0.000 0.633 52 R CB -1.871 28.439 30.300 0.017 0.000 1.180 52 R HN 0.298 nan 8.270 nan 0.000 0.464 53 P HA 0.085 nan 4.420 nan 0.000 0.276 53 P C -0.079 177.231 177.300 0.017 0.000 1.244 53 P CA -0.280 62.836 63.100 0.028 0.000 0.801 53 P CB 0.692 32.412 31.700 0.034 0.000 1.006 54 D N -0.045 120.367 120.400 0.020 0.000 2.271 54 D HA 0.127 4.768 4.640 0.001 0.000 0.206 54 D C 0.626 176.925 176.300 -0.001 0.000 0.967 54 D CA 1.018 55.028 54.000 0.016 0.000 0.867 54 D CB 0.699 41.520 40.800 0.036 0.000 0.960 54 D HN 0.285 nan 8.370 nan 0.000 0.509 55 I N -0.138 120.424 120.570 -0.014 0.000 2.775 55 I HA 0.395 4.565 4.170 0.001 0.000 0.295 55 I C -1.878 174.211 176.117 -0.047 0.000 1.287 55 I CA -0.768 60.507 61.300 -0.041 0.000 1.029 55 I CB 2.205 40.170 38.000 -0.058 0.000 1.282 55 I HN -0.235 nan 8.210 nan 0.000 0.426 56 A N 7.694 130.474 122.820 -0.066 0.000 2.303 56 A HA 0.752 5.073 4.320 0.001 0.000 0.320 56 A C -1.336 176.190 177.584 -0.097 0.000 1.192 56 A CA -0.494 51.505 52.037 -0.064 0.000 0.821 56 A CB 0.856 19.817 19.000 -0.065 0.000 1.188 56 A HN 0.642 nan 8.150 nan 0.000 0.492 57 L N 3.398 124.582 121.223 -0.065 0.000 2.265 57 L HA 0.500 4.841 4.340 0.001 0.000 0.289 57 L C -0.864 175.993 176.870 -0.021 0.000 1.033 57 L CA -0.612 54.191 54.840 -0.061 0.000 0.814 57 L CB 1.413 43.442 42.059 -0.051 0.000 1.203 57 L HN 0.433 nan 8.230 nan 0.000 0.423 58 V N 1.613 121.511 119.914 -0.027 0.000 2.487 58 V HA 0.192 4.313 4.120 0.001 0.000 0.298 58 V C -0.240 175.979 176.094 0.208 0.000 1.028 58 V CA -0.813 61.525 62.300 0.062 0.000 0.860 58 V CB 2.051 33.878 31.823 0.006 0.000 0.991 58 V HN 0.591 nan 8.190 nan 0.000 0.427 59 D N 3.348 123.845 120.400 0.163 0.000 2.389 59 D HA 0.032 4.672 4.640 0.001 0.000 0.263 59 D C 1.001 177.404 176.300 0.171 0.000 1.255 59 D CA 0.316 54.402 54.000 0.144 0.000 0.914 59 D CB 0.864 41.719 40.800 0.091 0.000 1.116 59 D HN 0.580 nan 8.370 nan 0.000 0.502 60 I N 3.544 124.195 120.570 0.135 0.000 2.454 60 I HA -0.209 3.962 4.170 0.001 0.000 0.254 60 I C 1.400 177.477 176.117 -0.066 0.000 1.156 60 I CA 0.823 62.075 61.300 -0.080 0.000 1.433 60 I CB 0.188 37.979 38.000 -0.349 0.000 1.082 60 I HN 0.461 nan 8.210 nan 0.000 0.432 61 M N 0.404 119.997 119.600 -0.011 0.000 2.453 61 M HA 0.193 4.674 4.480 0.001 0.000 0.239 61 M C 0.349 176.658 176.300 0.015 0.000 1.151 61 M CA -0.014 55.281 55.300 -0.008 0.000 0.989 61 M CB -0.337 32.262 32.600 -0.003 0.000 1.548 61 M HN 0.076 nan 8.290 nan 0.000 0.479 62 L N 0.750 121.993 121.223 0.034 0.000 2.578 62 L HA -0.105 4.236 4.340 0.001 0.000 0.279 62 L C -0.264 176.623 176.870 0.028 0.000 1.227 62 L CA 0.267 55.132 54.840 0.041 0.000 0.900 62 L CB 0.250 42.345 42.059 0.060 0.000 1.144 62 L HN 0.304 nan 8.230 nan 0.000 0.496 63 C N 2.825 122.141 119.300 0.026 0.000 2.667 63 C HA 0.979 5.440 4.460 0.001 0.000 0.323 63 C C 0.670 175.673 174.990 0.022 0.000 1.214 63 C CA 0.133 59.163 59.018 0.020 0.000 1.721 63 C CB 1.132 28.883 27.740 0.017 0.000 2.275 63 C HN 1.082 nan 8.230 nan 0.000 0.491 64 G N 0.225 109.035 108.800 0.017 0.000 2.302 64 G HA2 0.462 4.423 3.960 0.001 0.000 0.264 64 G HA3 0.462 4.423 3.960 0.001 0.000 0.264 64 G C 0.516 175.423 174.900 0.012 0.000 1.335 64 G CA 0.107 45.216 45.100 0.016 0.000 0.982 64 G HN 1.242 nan 8.290 nan 0.000 0.473 65 A N -0.684 122.141 122.820 0.009 0.000 1.892 65 A HA 0.270 4.590 4.320 0.001 0.000 0.218 65 A C 1.295 178.882 177.584 0.004 0.000 1.188 65 A CA 1.788 53.828 52.037 0.005 0.000 0.631 65 A CB -0.488 18.514 19.000 0.002 0.000 0.822 65 A HN 1.020 nan 8.150 nan 0.000 0.447 66 L N 0.785 122.011 121.223 0.005 0.000 2.325 66 L HA 0.334 4.674 4.340 0.001 0.000 0.281 66 L C -0.755 176.125 176.870 0.017 0.000 1.004 66 L CA -1.014 53.830 54.840 0.007 0.000 0.823 66 L CB 1.794 43.853 42.059 -0.000 0.000 1.236 66 L HN 0.499 nan 8.230 nan 0.000 0.415 67 D N 1.773 122.185 120.400 0.021 0.000 2.398 67 D HA 0.160 4.801 4.640 0.001 0.000 0.264 67 D C 1.323 177.653 176.300 0.050 0.000 1.263 67 D CA -0.108 53.908 54.000 0.027 0.000 1.037 67 D CB 0.650 41.459 40.800 0.014 0.000 1.101 67 D HN 0.456 nan 8.370 nan 0.000 0.551 68 G N -1.100 107.734 108.800 0.056 0.000 2.421 68 G HA2 -0.209 3.751 3.960 0.001 0.000 0.216 68 G HA3 -0.209 3.751 3.960 0.001 0.000 0.216 68 G C 1.489 176.521 174.900 0.219 0.000 1.171 68 G CA 1.040 46.214 45.100 0.123 0.000 0.775 68 G HN 0.327 nan 8.290 nan 0.000 0.543 69 V N 0.745 120.728 119.914 0.115 0.000 2.358 69 V HA -0.129 3.992 4.120 0.001 0.000 0.246 69 V C 2.630 178.820 176.094 0.159 0.000 1.047 69 V CA 2.131 64.534 62.300 0.171 0.000 1.035 69 V CB -0.553 31.278 31.823 0.014 0.000 0.658 69 V HN 0.455 nan 8.190 nan 0.000 0.452 70 E N 0.034 120.284 120.200 0.085 0.000 2.153 70 E HA -0.167 4.184 4.350 0.001 0.000 0.194 70 E C 2.263 178.891 176.600 0.047 0.000 0.988 70 E CA 1.706 58.138 56.400 0.054 0.000 0.811 70 E CB -0.257 29.460 29.700 0.030 0.000 0.746 70 E HN 0.582 nan 8.360 nan 0.000 0.466 71 T N 0.796 115.384 114.554 0.058 0.000 2.737 71 T HA -0.123 4.228 4.350 0.001 0.000 0.265 71 T C 2.033 176.744 174.700 0.018 0.000 1.038 71 T CA 1.173 63.291 62.100 0.029 0.000 1.144 71 T CB -0.206 68.684 68.868 0.036 0.000 0.866 71 T HN 0.249 nan 8.240 nan 0.000 0.434 72 A N 1.597 124.453 122.820 0.060 0.000 1.877 72 A HA 0.163 4.484 4.320 0.001 0.000 0.216 72 A C 2.671 180.245 177.584 -0.016 0.000 1.186 72 A CA 1.853 53.875 52.037 -0.025 0.000 0.620 72 A CB -1.220 17.733 19.000 -0.078 0.000 0.822 72 A HN 0.492 nan 8.150 nan 0.000 0.443 73 A N -0.251 122.595 122.820 0.043 0.000 1.892 73 A HA -0.235 4.086 4.320 0.001 0.000 0.218 73 A C 2.258 179.843 177.584 0.002 0.000 1.188 73 A CA 1.937 53.992 52.037 0.029 0.000 0.631 73 A CB -0.485 18.542 19.000 0.045 0.000 0.822 73 A HN 0.530 nan 8.150 nan 0.000 0.447 74 R N -1.005 119.493 120.500 -0.003 0.000 2.148 74 R HA 0.117 4.458 4.340 0.001 0.000 0.223 74 R C 1.989 178.270 176.300 -0.031 0.000 1.088 74 R CA 0.901 56.990 56.100 -0.017 0.000 0.985 74 R CB -0.291 29.996 30.300 -0.020 0.000 0.880 74 R HN 0.541 nan 8.270 nan 0.000 0.451 75 L N -0.634 120.565 121.223 -0.040 0.000 2.131 75 L HA -0.033 4.308 4.340 0.001 0.000 0.206 75 L C 2.445 179.287 176.870 -0.047 0.000 1.087 75 L CA 0.971 55.780 54.840 -0.051 0.000 0.767 75 L CB -0.334 41.686 42.059 -0.065 0.000 0.917 75 L HN 0.219 nan 8.230 nan 0.000 0.441 76 A N -0.248 122.543 122.820 -0.048 0.000 1.969 76 A HA -0.055 4.265 4.320 0.001 0.000 0.218 76 A C 2.394 179.962 177.584 -0.026 0.000 1.169 76 A CA 1.567 53.578 52.037 -0.042 0.000 0.635 76 A CB -0.451 18.521 19.000 -0.045 0.000 0.810 76 A HN 0.386 nan 8.150 nan 0.000 0.445 77 A N -0.842 121.965 122.820 -0.020 0.000 1.984 77 A HA 0.356 4.677 4.320 0.001 0.000 0.214 77 A C 2.223 179.797 177.584 -0.016 0.000 1.173 77 A CA 1.406 53.434 52.037 -0.014 0.000 0.673 77 A CB -0.923 18.071 19.000 -0.009 0.000 0.830 77 A HN 0.559 nan 8.150 nan 0.000 0.453 78 G N -0.691 108.097 108.800 -0.021 0.000 2.499 78 G HA2 -0.135 3.826 3.960 0.001 0.000 0.213 78 G HA3 -0.135 3.826 3.960 0.001 0.000 0.213 78 G C 1.218 176.106 174.900 -0.020 0.000 1.230 78 G CA 1.409 46.496 45.100 -0.022 0.000 0.813 78 G HN 0.525 nan 8.290 nan 0.000 0.542 79 C N 0.857 120.143 119.300 -0.023 0.000 2.693 79 C HA 0.322 4.783 4.460 0.001 0.000 0.286 79 C C 0.751 175.731 174.990 -0.016 0.000 1.277 79 C CA -0.890 58.117 59.018 -0.018 0.000 1.705 79 C CB -1.941 25.788 27.740 -0.019 0.000 1.879 79 C HN 0.625 nan 8.230 nan 0.000 0.607 80 N N 0.477 119.166 118.700 -0.019 0.000 2.714 80 N HA -0.174 4.567 4.740 0.001 0.000 0.253 80 N C -0.783 174.715 175.510 -0.021 0.000 1.024 80 N CA 0.240 53.280 53.050 -0.018 0.000 0.726 80 N CB -1.213 37.267 38.487 -0.012 0.000 0.908 80 N HN 0.594 nan 8.380 nan 0.000 0.542 81 L N 0.671 121.875 121.223 -0.031 0.000 2.312 81 L HA 0.523 4.863 4.340 0.001 0.000 0.281 81 L C -1.581 175.257 176.870 -0.052 0.000 1.070 81 L CA -1.830 52.987 54.840 -0.038 0.000 0.805 81 L CB 0.869 42.901 42.059 -0.045 0.000 1.174 81 L HN -0.011 nan 8.230 nan 0.000 0.434 82 P HA 0.256 nan 4.420 nan 0.000 0.275 82 P C -0.964 176.272 177.300 -0.107 0.000 1.228 82 P CA -0.269 62.791 63.100 -0.067 0.000 0.786 82 P CB 1.532 33.204 31.700 -0.047 0.000 0.927 83 I N 2.823 123.299 120.570 -0.157 0.000 2.509 83 I HA 0.358 4.529 4.170 0.001 0.000 0.293 83 I C 0.076 176.033 176.117 -0.267 0.000 1.020 83 I CA -0.704 60.438 61.300 -0.263 0.000 1.088 83 I CB 1.479 39.227 38.000 -0.421 0.000 1.267 83 I HN 0.229 nan 8.210 nan 0.000 0.430 84 I N 6.083 126.507 120.570 -0.242 0.000 2.378 84 I HA 0.335 4.506 4.170 0.001 0.000 0.291 84 I C -0.894 175.123 176.117 -0.166 0.000 0.992 84 I CA -0.555 60.650 61.300 -0.159 0.000 1.154 84 I CB 1.014 38.966 38.000 -0.079 0.000 1.315 84 I HN 0.251 nan 8.210 nan 0.000 0.448 85 F N 6.424 126.370 119.950 -0.008 0.000 2.396 85 F HA 0.432 4.960 4.527 0.001 0.000 0.343 85 F C 0.371 176.168 175.800 -0.006 0.000 1.104 85 F CA -0.367 57.630 58.000 -0.005 0.000 1.161 85 F CB 0.893 39.892 39.000 -0.002 0.000 1.146 85 F HN 0.180 nan 8.300 nan 0.000 0.522 86 I N 3.168 123.885 120.570 0.246 0.000 2.330 86 I HA 0.286 4.457 4.170 0.001 0.000 0.289 86 I C 0.085 176.258 176.117 0.094 0.000 1.001 86 I CA -0.324 61.050 61.300 0.123 0.000 1.193 86 I CB 1.222 39.272 38.000 0.082 0.000 1.345 86 I HN 0.647 nan 8.210 nan 0.000 0.461 87 T N 1.595 116.184 114.554 0.057 0.000 2.927 87 T HA 0.596 4.947 4.350 0.001 0.000 0.286 87 T C 0.083 174.791 174.700 0.013 0.000 1.040 87 T CA -0.794 61.319 62.100 0.022 0.000 1.010 87 T CB 1.710 70.582 68.868 0.007 0.000 1.177 87 T HN 0.496 nan 8.240 nan 0.000 0.546 88 S N 0.201 115.902 115.700 0.001 0.000 2.616 88 S HA 0.442 4.913 4.470 0.001 0.000 0.277 88 S C 0.558 175.151 174.600 -0.012 0.000 1.234 88 S CA -0.405 57.792 58.200 -0.006 0.000 1.028 88 S CB 0.927 64.121 63.200 -0.008 0.000 0.988 88 S HN 1.159 nan 8.310 nan 0.000 0.522 89 S N 0.450 116.136 115.700 -0.023 0.000 2.704 89 S HA 0.178 4.649 4.470 0.001 0.000 0.241 89 S C 0.186 174.756 174.600 -0.051 0.000 1.264 89 S CA -0.585 57.599 58.200 -0.027 0.000 1.236 89 S CB -0.579 62.606 63.200 -0.026 0.000 0.928 89 S HN 0.809 nan 8.310 nan 0.000 0.492 90 Q N 2.957 122.728 119.800 -0.048 0.000 3.004 90 Q HA 0.069 4.410 4.340 0.001 0.000 0.256 90 Q C -0.360 175.629 176.000 -0.019 0.000 1.387 90 Q CA -0.337 55.416 55.803 -0.083 0.000 0.962 90 Q CB -0.062 28.655 28.738 -0.035 0.000 1.676 90 Q HN 0.723 nan 8.270 nan 0.000 0.568 91 D N -1.074 119.303 120.400 -0.038 0.000 2.423 91 D HA -0.013 4.628 4.640 0.001 0.000 0.255 91 D C 1.077 177.429 176.300 0.086 0.000 1.174 91 D CA -0.559 53.456 54.000 0.024 0.000 1.008 91 D CB 0.812 41.615 40.800 0.005 0.000 1.101 91 D HN 0.095 nan 8.370 nan 0.000 0.516 92 V N -0.239 119.750 119.914 0.125 0.000 2.626 92 V HA -0.200 3.920 4.120 0.001 0.000 0.252 92 V C 2.378 178.548 176.094 0.127 0.000 1.067 92 V CA 2.019 64.429 62.300 0.184 0.000 1.081 92 V CB -1.182 30.696 31.823 0.091 0.000 0.686 92 V HN 0.705 nan 8.190 nan 0.000 0.468 93 E N 2.092 122.323 120.200 0.053 0.000 2.118 93 E HA -0.241 4.110 4.350 0.001 0.000 0.195 93 E C 2.170 178.767 176.600 -0.005 0.000 0.992 93 E CA 2.278 58.692 56.400 0.023 0.000 0.804 93 E CB -0.594 29.109 29.700 0.006 0.000 0.741 93 E HN 0.729 nan 8.360 nan 0.000 0.458 94 T N -1.893 112.616 114.554 -0.075 0.000 2.821 94 T HA -0.122 4.229 4.350 0.001 0.000 0.267 94 T C 1.668 176.260 174.700 -0.179 0.000 1.046 94 T CA 1.142 63.141 62.100 -0.168 0.000 1.139 94 T CB -0.648 68.046 68.868 -0.289 0.000 0.871 94 T HN 0.138 nan 8.240 nan 0.000 0.454 95 F N 1.962 121.900 119.950 -0.020 0.000 2.365 95 F HA 0.102 4.629 4.527 0.001 0.000 0.300 95 F C 2.789 178.592 175.800 0.005 0.000 1.090 95 F CA 0.400 58.380 58.000 -0.034 0.000 1.408 95 F CB -0.503 38.418 39.000 -0.131 0.000 1.060 95 F HN 0.094 nan 8.300 nan 0.000 0.534 96 Q N 0.266 120.157 119.800 0.151 0.000 2.123 96 Q HA -0.075 4.265 4.340 0.001 0.000 0.199 96 Q C 2.312 178.357 176.000 0.076 0.000 0.966 96 Q CA 1.135 56.995 55.803 0.096 0.000 0.845 96 Q CB -0.353 28.422 28.738 0.061 0.000 0.907 96 Q HN 0.443 nan 8.270 nan 0.000 0.439 97 R N 0.223 120.754 120.500 0.053 0.000 2.090 97 R HA 0.075 4.415 4.340 0.001 0.000 0.228 97 R C 2.233 178.570 176.300 0.062 0.000 1.110 97 R CA 0.970 57.094 56.100 0.039 0.000 0.973 97 R CB -0.387 29.919 30.300 0.010 0.000 0.869 97 R HN 0.151 nan 8.270 nan 0.000 0.440 98 A N 2.263 125.139 122.820 0.094 0.000 1.877 98 A HA -0.214 4.106 4.320 0.001 0.000 0.216 98 A C 2.141 179.833 177.584 0.181 0.000 1.186 98 A CA 1.513 53.645 52.037 0.159 0.000 0.620 98 A CB -0.476 18.697 19.000 0.288 0.000 0.822 98 A HN 0.235 nan 8.150 nan 0.000 0.443 99 K N 0.231 120.754 120.400 0.205 0.000 2.107 99 K HA -0.295 4.025 4.320 0.001 0.000 0.211 99 K C 2.230 178.883 176.600 0.088 0.000 1.049 99 K CA 2.150 58.530 56.287 0.155 0.000 0.927 99 K CB -0.252 32.324 32.500 0.126 0.000 0.714 99 K HN 0.639 nan 8.250 nan 0.000 0.452 100 R N 0.598 121.140 120.500 0.069 0.000 2.189 100 R HA -0.063 4.278 4.340 0.001 0.000 0.223 100 R C 1.929 178.250 176.300 0.035 0.000 1.092 100 R CA 1.379 57.505 56.100 0.044 0.000 0.989 100 R CB -0.442 29.879 30.300 0.035 0.000 0.876 100 R HN 0.212 nan 8.270 nan 0.000 0.457 101 V N -1.282 118.656 119.914 0.039 0.000 3.306 101 V HA 0.048 4.169 4.120 0.001 0.000 0.264 101 V C 0.297 176.402 176.094 0.019 0.000 1.149 101 V CA 0.528 62.843 62.300 0.026 0.000 1.143 101 V CB -1.019 30.818 31.823 0.023 0.000 0.767 101 V HN 0.588 nan 8.190 nan 0.000 0.476 102 N N 1.461 120.175 118.700 0.024 0.000 2.614 102 N HA -0.111 4.630 4.740 0.001 0.000 0.276 102 N C -1.811 173.692 175.510 -0.012 0.000 1.119 102 N CA 0.932 53.989 53.050 0.011 0.000 0.742 102 N CB -0.805 37.689 38.487 0.012 0.000 0.900 102 N HN 0.695 nan 8.380 nan 0.000 0.549 103 P HA 0.114 nan 4.420 nan 0.000 0.276 103 P C 1.024 178.278 177.300 -0.078 0.000 1.261 103 P CA -0.581 62.465 63.100 -0.089 0.000 0.800 103 P CB 0.359 31.918 31.700 -0.235 0.000 1.066 104 F N 0.555 120.418 119.950 -0.145 0.000 2.134 104 F HA 0.082 4.611 4.527 0.004 0.000 0.299 104 F C 1.075 176.792 175.800 -0.138 0.000 1.097 104 F CA 2.348 60.282 58.000 -0.111 0.000 1.264 104 F CB -0.448 38.503 39.000 -0.082 0.000 1.001 104 F HN 0.608 nan 8.300 nan 0.000 0.479 105 G N -2.355 106.258 108.800 -0.311 0.000 2.335 105 G HA2 0.327 4.288 3.960 0.001 0.000 0.291 105 G HA3 0.327 4.288 3.960 0.001 0.000 0.291 105 G C -2.182 172.438 174.900 -0.467 0.000 1.261 105 G CA -0.747 44.109 45.100 -0.407 0.000 0.871 105 G HN 0.010 nan 8.290 nan 0.000 0.491 106 Y N -0.693 119.623 120.300 0.028 0.000 2.406 106 Y HA 0.714 5.266 4.550 0.003 0.000 0.340 106 Y C -0.062 175.875 175.900 0.061 0.000 0.975 106 Y CA -0.742 57.399 58.100 0.068 0.000 1.056 106 Y CB 2.457 40.959 38.460 0.069 0.000 1.210 106 Y HN 0.376 nan 8.280 nan 0.000 0.448 107 L N 3.392 124.738 121.223 0.205 0.000 2.319 107 L HA 0.776 5.117 4.340 0.001 0.000 0.281 107 L C -0.151 176.798 176.870 0.131 0.000 1.005 107 L CA -0.876 54.048 54.840 0.141 0.000 0.828 107 L CB 1.525 43.649 42.059 0.108 0.000 1.227 107 L HN 0.807 nan 8.230 nan 0.000 0.415 108 A N 4.271 127.153 122.820 0.104 0.000 2.327 108 A HA 0.457 4.778 4.320 0.001 0.000 0.283 108 A C -0.147 177.476 177.584 0.064 0.000 1.127 108 A CA -0.495 51.592 52.037 0.084 0.000 0.810 108 A CB 0.416 19.451 19.000 0.059 0.000 1.066 108 A HN 0.670 nan 8.150 nan 0.000 0.492 109 K N 2.081 122.516 120.400 0.058 0.000 2.295 109 K HA 0.341 4.662 4.320 0.001 0.000 0.270 109 K C -2.038 174.582 176.600 0.033 0.000 1.011 109 K CA -1.039 55.274 56.287 0.044 0.000 0.953 109 K CB 0.199 32.724 32.500 0.041 0.000 0.956 109 K HN 0.609 nan 8.250 nan 0.000 0.477 110 P HA 0.108 nan 4.420 nan 0.000 0.279 110 P C -0.778 176.543 177.300 0.034 0.000 1.239 110 P CA -0.461 62.657 63.100 0.030 0.000 0.789 110 P CB 0.756 32.470 31.700 0.023 0.000 0.933 111 V N 2.216 122.153 119.914 0.038 0.000 2.498 111 V HA 0.412 4.533 4.120 0.001 0.000 0.279 111 V C 0.884 177.001 176.094 0.039 0.000 1.048 111 V CA -0.752 61.574 62.300 0.044 0.000 0.967 111 V CB 0.711 32.563 31.823 0.049 0.000 0.988 111 V HN 0.828 nan 8.190 nan 0.000 0.473 112 A N 3.987 126.831 122.820 0.040 0.000 2.388 112 A HA 0.632 4.953 4.320 0.001 0.000 0.257 112 A C 1.481 179.092 177.584 0.045 0.000 1.095 112 A CA 0.278 52.338 52.037 0.037 0.000 0.791 112 A CB 0.588 19.609 19.000 0.035 0.000 1.029 112 A HN 1.280 nan 8.150 nan 0.000 0.489 113 A N 1.899 124.743 122.820 0.040 0.000 1.883 113 A HA -0.211 4.110 4.320 0.001 0.000 0.217 113 A C 1.720 179.346 177.584 0.070 0.000 1.186 113 A CA 2.067 54.131 52.037 0.046 0.000 0.624 113 A CB -0.701 18.315 19.000 0.027 0.000 0.822 113 A HN 0.915 nan 8.150 nan 0.000 0.444 114 D N -0.712 119.725 120.400 0.062 0.000 2.117 114 D HA -0.146 4.495 4.640 0.001 0.000 0.197 114 D C 1.674 178.036 176.300 0.104 0.000 0.987 114 D CA 1.913 55.964 54.000 0.085 0.000 0.829 114 D CB -1.175 39.660 40.800 0.058 0.000 0.961 114 D HN 0.386 nan 8.370 nan 0.000 0.460 115 T N 1.138 115.737 114.554 0.076 0.000 2.821 115 T HA -0.082 4.269 4.350 0.001 0.000 0.267 115 T C 1.977 176.720 174.700 0.071 0.000 1.046 115 T CA 0.616 62.759 62.100 0.072 0.000 1.139 115 T CB -0.282 68.624 68.868 0.064 0.000 0.871 115 T HN 0.046 nan 8.240 nan 0.000 0.454 116 L N 1.131 122.398 121.223 0.073 0.000 2.017 116 L HA -0.071 4.270 4.340 0.001 0.000 0.208 116 L C 2.366 179.268 176.870 0.054 0.000 1.073 116 L CA 2.047 56.925 54.840 0.063 0.000 0.745 116 L CB -0.854 41.243 42.059 0.063 0.000 0.894 116 L HN 0.346 nan 8.230 nan 0.000 0.432 117 H N -0.823 118.248 119.070 0.002 0.000 2.321 117 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 117 H C 2.156 177.471 175.328 -0.023 0.000 1.087 117 H CA 1.728 57.769 56.048 -0.013 0.000 1.319 117 H CB 0.037 29.792 29.762 -0.010 0.000 1.379 117 H HN 0.130 nan 8.280 nan 0.000 0.501 118 R N 0.125 120.518 120.500 -0.177 0.000 2.092 118 R HA -0.005 4.336 4.340 0.001 0.000 0.231 118 R C 2.567 178.769 176.300 -0.165 0.000 1.119 118 R CA 1.103 57.079 56.100 -0.206 0.000 0.970 118 R CB -0.646 29.650 30.300 -0.007 0.000 0.864 118 R HN 0.349 nan 8.270 nan 0.000 0.440 119 S N 1.065 116.721 115.700 -0.073 0.000 2.355 119 S HA 0.005 4.476 4.470 0.001 0.000 0.222 119 S C 2.070 176.465 174.600 -0.342 0.000 1.031 119 S CA 0.785 58.953 58.200 -0.053 0.000 0.993 119 S CB -0.117 63.161 63.200 0.129 0.000 0.859 119 S HN 0.197 nan 8.310 nan 0.000 0.453 120 I N 1.833 122.257 120.570 -0.244 0.000 2.208 120 I HA -0.268 3.903 4.170 0.001 0.000 0.245 120 I C 2.709 178.636 176.117 -0.317 0.000 1.097 120 I CA 1.799 62.946 61.300 -0.255 0.000 1.363 120 I CB -0.535 37.380 38.000 -0.142 0.000 1.051 120 I HN 0.496 nan 8.210 nan 0.000 0.413 121 E N 0.980 120.963 120.200 -0.362 0.000 2.152 121 E HA -0.183 4.168 4.350 0.001 0.000 0.192 121 E C 2.159 178.612 176.600 -0.244 0.000 0.983 121 E CA 0.971 57.190 56.400 -0.303 0.000 0.818 121 E CB -0.280 29.187 29.700 -0.389 0.000 0.758 121 E HN 0.429 nan 8.360 nan 0.000 0.467 122 M N 0.677 120.093 119.600 -0.307 0.000 2.349 122 M HA 0.095 4.576 4.480 0.001 0.000 0.266 122 M C 2.374 178.390 176.300 -0.474 0.000 1.076 122 M CA 1.149 56.315 55.300 -0.224 0.000 1.126 122 M CB 0.004 32.581 32.600 -0.039 0.000 1.392 122 M HN 0.339 nan 8.290 nan 0.000 0.440 123 A N 0.881 123.108 122.820 -0.988 0.000 1.873 123 A HA -0.105 4.216 4.320 0.001 0.000 0.215 123 A C 2.041 179.429 177.584 -0.326 0.000 1.186 123 A CA 1.362 52.846 52.037 -0.920 0.000 0.616 123 A CB -0.742 17.715 19.000 -0.905 0.000 0.823 123 A HN 0.407 nan 8.150 nan 0.000 0.442 124 I N -1.313 119.113 120.570 -0.240 0.000 2.252 124 I HA -0.254 3.917 4.170 0.001 0.000 0.245 124 I C 2.559 178.651 176.117 -0.043 0.000 1.102 124 I CA 1.562 62.795 61.300 -0.111 0.000 1.385 124 I CB -0.460 37.487 38.000 -0.088 0.000 1.064 124 I HN 0.542 nan 8.210 nan 0.000 0.414 125 H N 1.562 120.556 119.070 -0.127 0.000 2.387 125 H HA -0.195 4.360 4.556 -0.002 0.000 0.299 125 H C 2.258 177.560 175.328 -0.044 0.000 1.090 125 H CA 1.590 57.593 56.048 -0.074 0.000 1.332 125 H CB 0.228 29.948 29.762 -0.070 0.000 1.386 125 H HN 0.244 nan 8.280 nan 0.000 0.516 126 K N 0.907 121.256 120.400 -0.085 0.000 2.025 126 K HA -0.173 4.147 4.320 0.001 0.000 0.207 126 K C 2.349 178.899 176.600 -0.084 0.000 1.049 126 K CA 1.470 57.712 56.287 -0.074 0.000 0.933 126 K CB 0.038 32.585 32.500 0.077 0.000 0.714 126 K HN 0.038 nan 8.250 nan 0.000 0.438 127 K N 1.414 121.777 120.400 -0.062 0.000 2.009 127 K HA -0.151 4.170 4.320 0.001 0.000 0.210 127 K C 1.872 178.431 176.600 -0.068 0.000 1.049 127 K CA 1.835 58.092 56.287 -0.050 0.000 0.929 127 K CB 0.002 32.477 32.500 -0.043 0.000 0.714 127 K HN 0.075 nan 8.250 nan 0.000 0.440 128 K N 0.103 120.450 120.400 -0.088 0.000 2.026 128 K HA -0.111 4.209 4.320 0.001 0.000 0.208 128 K C 2.132 178.665 176.600 -0.113 0.000 1.048 128 K CA 1.637 57.873 56.287 -0.084 0.000 0.929 128 K CB -0.233 32.230 32.500 -0.062 0.000 0.713 128 K HN 0.181 nan 8.250 nan 0.000 0.439 129 L N 0.873 121.975 121.223 -0.201 0.000 2.056 129 L HA -0.174 4.167 4.340 0.001 0.000 0.207 129 L C 2.156 178.964 176.870 -0.102 0.000 1.078 129 L CA 1.427 56.155 54.840 -0.187 0.000 0.749 129 L CB -0.394 41.488 42.059 -0.295 0.000 0.901 129 L HN 0.271 nan 8.230 nan 0.000 0.433 130 E N -0.391 119.758 120.200 -0.085 0.000 2.274 130 E HA -0.052 4.299 4.350 0.001 0.000 0.194 130 E C 0.410 176.989 176.600 -0.036 0.000 0.996 130 E CA 0.410 56.782 56.400 -0.048 0.000 0.840 130 E CB 0.275 29.955 29.700 -0.033 0.000 0.772 130 E HN 0.569 nan 8.360 nan 0.000 0.491 131 E N 0.000 120.177 120.200 -0.039 0.000 2.725 131 E HA 0.000 4.351 4.350 0.001 0.000 0.291 131 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 131 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440