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 2zgp_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGVNIYNISA GTSVDLAAPV TTGDGVTFFS SALNLNAGAG NPNNTTLNLF DATA SEQUENCE AENGAYLLHI AFRLQENVII FNSRQPDGPW LVEQRVSDVA NQFAGIDGKA DATA SEQUENCE MVTVFDHGDK YQVVINEKTV IQYTKQISGL TSSLSYNATE ETSIFSTVVE DATA SEQUENCE AVTYTGLA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.036 176.000 0.060 0.000 1.003 1 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 1 Q CB 0.000 28.770 28.738 0.052 0.000 1.108 2 G N 0.033 108.874 108.800 0.068 0.000 2.682 2 G HA2 0.620 4.622 3.960 0.071 0.000 0.300 2 G HA3 0.620 4.622 3.960 0.071 0.000 0.300 2 G C -1.645 173.258 174.900 0.006 0.000 1.391 2 G CA -0.318 44.803 45.100 0.035 0.000 0.990 2 G HN 0.127 nan 8.290 nan 0.000 0.501 3 V N 1.708 121.589 119.914 -0.054 0.000 2.495 3 V HA 0.501 4.664 4.120 0.071 0.000 0.298 3 V C -0.309 175.679 176.094 -0.177 0.000 1.031 3 V CA -0.913 61.280 62.300 -0.178 0.000 0.871 3 V CB 1.584 33.299 31.823 -0.179 0.000 0.988 3 V HN 0.746 nan 8.190 nan 0.000 0.432 4 N N 4.561 123.135 118.700 -0.211 0.000 2.296 4 N HA 0.565 5.348 4.740 0.071 0.000 0.294 4 N C -1.536 173.785 175.510 -0.315 0.000 1.033 4 N CA -0.792 52.113 53.050 -0.242 0.000 0.839 4 N CB 2.457 40.869 38.487 -0.126 0.000 1.395 4 N HN 0.378 nan 8.380 nan 0.000 0.479 5 I N 2.821 123.133 120.570 -0.430 0.000 2.354 5 I HA 0.339 4.551 4.170 0.071 0.000 0.292 5 I C -0.809 175.018 176.117 -0.483 0.000 0.989 5 I CA -0.483 60.617 61.300 -0.333 0.000 1.188 5 I CB 0.033 37.890 38.000 -0.239 0.000 1.342 5 I HN 0.432 nan 8.210 nan 0.000 0.457 6 Y N 3.998 124.260 120.300 -0.063 0.000 2.376 6 Y HA 0.365 4.952 4.550 0.062 0.000 0.340 6 Y C 0.506 176.409 175.900 0.005 0.000 0.965 6 Y CA -0.652 57.436 58.100 -0.020 0.000 1.078 6 Y CB 1.480 39.938 38.460 -0.003 0.000 1.193 6 Y HN 0.452 nan 8.280 nan 0.000 0.452 7 N N 4.432 123.220 118.700 0.146 0.000 2.949 7 N HA 0.363 5.145 4.740 0.071 0.000 0.243 7 N C -1.052 174.554 175.510 0.161 0.000 1.113 7 N CA -0.239 52.881 53.050 0.117 0.000 0.980 7 N CB 0.501 39.024 38.487 0.060 0.000 1.256 7 N HN 0.488 nan 8.380 nan 0.000 0.508 8 I N 1.066 121.760 120.570 0.208 0.000 2.452 8 I HA 0.013 4.225 4.170 0.071 0.000 0.287 8 I C 0.809 177.096 176.117 0.284 0.000 1.079 8 I CA 0.138 61.588 61.300 0.251 0.000 1.387 8 I CB 0.784 38.980 38.000 0.325 0.000 1.404 8 I HN 0.259 nan 8.210 nan 0.000 0.522 9 S N 5.208 121.043 115.700 0.225 0.000 2.499 9 S HA 0.547 5.060 4.470 0.071 0.000 0.279 9 S C 0.325 175.030 174.600 0.176 0.000 1.219 9 S CA -0.793 57.528 58.200 0.202 0.000 1.062 9 S CB 0.860 64.129 63.200 0.115 0.000 0.978 9 S HN 0.711 nan 8.310 nan 0.000 0.489 10 A N 3.308 126.207 122.820 0.132 0.000 2.591 10 A HA 0.422 4.784 4.320 0.071 0.000 0.244 10 A C 1.498 178.974 177.584 -0.180 0.000 1.031 10 A CA 0.667 52.528 52.037 -0.295 0.000 0.767 10 A CB -1.208 17.610 19.000 -0.305 0.000 0.942 10 A HN 2.079 nan 8.150 nan 0.000 0.514 11 G N 1.698 110.370 108.800 -0.212 0.000 2.157 11 G HA2 -0.044 3.959 3.960 0.071 0.000 0.239 11 G HA3 -0.044 3.959 3.960 0.071 0.000 0.239 11 G C 0.401 175.290 174.900 -0.017 0.000 0.982 11 G CA 0.907 45.954 45.100 -0.090 0.000 0.650 11 G HN 2.424 nan 8.290 nan 0.000 0.527 12 T N -1.943 112.622 114.554 0.018 0.000 2.887 12 T HA 0.868 5.261 4.350 0.071 0.000 0.292 12 T C 0.060 174.807 174.700 0.078 0.000 1.087 12 T CA 0.505 62.630 62.100 0.043 0.000 1.009 12 T CB 2.281 71.182 68.868 0.054 0.000 1.203 12 T HN 1.485 nan 8.240 nan 0.000 0.518 13 S N -0.391 115.334 115.700 0.042 0.000 2.751 13 S HA 0.902 5.414 4.470 0.071 0.000 0.310 13 S C -0.965 173.654 174.600 0.032 0.000 1.128 13 S CA -0.828 57.395 58.200 0.038 0.000 0.931 13 S CB 1.605 64.746 63.200 -0.098 0.000 1.177 13 S HN 1.404 nan 8.310 nan 0.000 0.530 14 V N 0.348 120.270 119.914 0.013 0.000 2.969 14 V HA 0.423 4.585 4.120 0.071 0.000 0.304 14 V C -1.966 174.095 176.094 -0.056 0.000 1.192 14 V CA -0.725 61.580 62.300 0.007 0.000 0.962 14 V CB 2.161 34.019 31.823 0.058 0.000 1.045 14 V HN 1.056 nan 8.190 nan 0.000 0.428 15 D N 4.809 125.198 120.400 -0.019 0.000 2.255 15 D HA 0.447 5.129 4.640 0.071 0.000 0.249 15 D C -0.368 175.927 176.300 -0.009 0.000 1.078 15 D CA 0.002 53.988 54.000 -0.023 0.000 0.896 15 D CB 1.973 42.778 40.800 0.009 0.000 1.194 15 D HN 0.428 nan 8.370 nan 0.000 0.429 16 L N 1.403 122.598 121.223 -0.047 0.000 2.312 16 L HA 0.313 4.695 4.340 0.071 0.000 0.281 16 L C 1.461 178.420 176.870 0.148 0.000 1.070 16 L CA -0.626 54.224 54.840 0.017 0.000 0.805 16 L CB 1.360 43.383 42.059 -0.060 0.000 1.174 16 L HN 0.440 nan 8.230 nan 0.000 0.434 17 A N 2.867 125.844 122.820 0.261 0.000 1.968 17 A HA 0.282 4.644 4.320 0.071 0.000 0.217 17 A C 1.034 178.680 177.584 0.105 0.000 1.169 17 A CA 1.160 53.282 52.037 0.142 0.000 0.638 17 A CB -0.063 18.998 19.000 0.102 0.000 0.812 17 A HN 0.723 nan 8.150 nan 0.000 0.446 18 A N 0.842 123.739 122.820 0.128 0.000 2.319 18 A HA 0.634 4.996 4.320 0.071 0.000 0.310 18 A C -2.825 174.808 177.584 0.082 0.000 1.152 18 A CA -1.844 50.246 52.037 0.089 0.000 0.783 18 A CB 0.788 19.837 19.000 0.081 0.000 1.184 18 A HN 0.180 nan 8.150 nan 0.000 0.474 19 P HA 0.178 nan 4.420 nan 0.000 0.268 19 P C -0.365 176.982 177.300 0.077 0.000 1.205 19 P CA 0.121 63.260 63.100 0.065 0.000 0.771 19 P CB 1.058 32.795 31.700 0.062 0.000 0.858 20 V N 3.164 123.128 119.914 0.083 0.000 2.432 20 V HA 0.388 4.551 4.120 0.071 0.000 0.275 20 V C 0.938 177.111 176.094 0.133 0.000 1.043 20 V CA 0.471 62.836 62.300 0.108 0.000 0.925 20 V CB 0.987 32.872 31.823 0.103 0.000 0.985 20 V HN 0.800 nan 8.190 nan 0.000 0.466 21 T N 2.581 117.216 114.554 0.136 0.000 2.654 21 T HA 0.336 4.729 4.350 0.071 0.000 0.289 21 T C -0.116 174.663 174.700 0.132 0.000 1.062 21 T CA -0.342 61.834 62.100 0.128 0.000 1.041 21 T CB 1.683 70.604 68.868 0.090 0.000 1.417 21 T HN 0.613 nan 8.240 nan 0.000 0.510 22 T N 1.540 116.148 114.554 0.089 0.000 2.891 22 T HA 0.373 4.766 4.350 0.071 0.000 0.296 22 T C 1.414 176.168 174.700 0.089 0.000 1.025 22 T CA 1.373 63.514 62.100 0.069 0.000 1.149 22 T CB -0.239 68.635 68.868 0.009 0.000 1.007 22 T HN 1.375 nan 8.240 nan 0.000 0.528 23 G N 2.957 111.829 108.800 0.119 0.000 2.225 23 G HA2 -0.213 3.790 3.960 0.071 0.000 0.254 23 G HA3 -0.213 3.790 3.960 0.071 0.000 0.254 23 G C -0.046 174.958 174.900 0.173 0.000 0.988 23 G CA 0.027 45.201 45.100 0.124 0.000 0.625 23 G HN 0.684 nan 8.290 nan 0.000 0.527 24 D N 0.351 120.870 120.400 0.199 0.000 2.432 24 D HA 0.643 5.325 4.640 0.071 0.000 0.258 24 D C 0.718 177.196 176.300 0.297 0.000 1.146 24 D CA 0.887 55.023 54.000 0.227 0.000 1.015 24 D CB 1.234 42.145 40.800 0.185 0.000 1.107 24 D HN 0.823 nan 8.370 nan 0.000 0.529 25 G N -1.298 107.663 108.800 0.268 0.000 2.733 25 G HA2 0.503 4.505 3.960 0.071 0.000 0.297 25 G HA3 0.503 4.505 3.960 0.071 0.000 0.297 25 G C -1.713 173.262 174.900 0.125 0.000 1.422 25 G CA -0.490 44.724 45.100 0.190 0.000 0.942 25 G HN 0.347 nan 8.290 nan 0.000 0.510 26 V N 0.268 120.164 119.914 -0.030 0.000 2.789 26 V HA 0.909 5.071 4.120 0.071 0.000 0.311 26 V C -0.799 175.154 176.094 -0.235 0.000 1.073 26 V CA -0.391 61.833 62.300 -0.127 0.000 0.921 26 V CB 2.382 34.069 31.823 -0.227 0.000 1.009 26 V HN 0.880 nan 8.190 nan 0.000 0.426 27 T N 7.029 121.425 114.554 -0.263 0.000 2.881 27 T HA 0.544 4.937 4.350 0.071 0.000 0.291 27 T C -0.995 173.468 174.700 -0.396 0.000 0.990 27 T CA 0.033 61.945 62.100 -0.312 0.000 0.976 27 T CB 0.767 69.478 68.868 -0.262 0.000 0.970 27 T HN 0.427 nan 8.240 nan 0.000 0.438 28 F N 3.223 123.042 119.950 -0.218 0.000 2.421 28 F HA 0.517 5.091 4.527 0.078 0.000 0.358 28 F C 0.004 175.593 175.800 -0.352 0.000 1.115 28 F CA -0.995 56.897 58.000 -0.180 0.000 1.160 28 F CB 0.232 39.119 39.000 -0.188 0.000 1.123 28 F HN 0.447 nan 8.300 nan 0.000 0.508 29 F N 1.749 121.642 119.950 -0.094 0.000 2.408 29 F HA 0.448 5.014 4.527 0.065 0.000 0.344 29 F C 0.458 176.115 175.800 -0.239 0.000 1.112 29 F CA -0.538 57.370 58.000 -0.153 0.000 1.096 29 F CB 1.695 40.641 39.000 -0.091 0.000 1.129 29 F HN 0.310 nan 8.300 nan 0.000 0.486 30 S N 0.775 116.369 115.700 -0.177 0.000 2.500 30 S HA 0.383 4.896 4.470 0.071 0.000 0.301 30 S C 0.301 174.860 174.600 -0.069 0.000 1.092 30 S CA -0.560 57.502 58.200 -0.229 0.000 1.030 30 S CB 1.096 63.956 63.200 -0.567 0.000 1.031 30 S HN 0.651 nan 8.310 nan 0.000 0.483 31 S N 2.789 118.479 115.700 -0.016 0.000 2.679 31 S HA 0.638 5.151 4.470 0.071 0.000 0.233 31 S C 0.304 174.911 174.600 0.011 0.000 0.951 31 S CA -0.027 58.179 58.200 0.009 0.000 0.973 31 S CB -0.332 62.876 63.200 0.014 0.000 0.778 31 S HN 1.168 nan 8.310 nan 0.000 0.477 32 A N 0.854 123.680 122.820 0.010 0.000 2.608 32 A HA 0.680 5.043 4.320 0.071 0.000 0.292 32 A C -1.538 176.053 177.584 0.011 0.000 1.066 32 A CA -0.650 51.395 52.037 0.013 0.000 0.676 32 A CB 1.108 20.121 19.000 0.021 0.000 1.277 32 A HN 0.457 nan 8.150 nan 0.000 0.413 33 L N 2.610 123.814 121.223 -0.032 0.000 2.481 33 L HA 0.349 4.731 4.340 0.071 0.000 0.255 33 L C -1.217 175.574 176.870 -0.132 0.000 1.192 33 L CA -0.376 54.396 54.840 -0.112 0.000 0.924 33 L CB 0.620 42.604 42.059 -0.124 0.000 1.179 33 L HN 0.761 nan 8.230 nan 0.000 0.491 34 N N 5.557 124.172 118.700 -0.143 0.000 2.448 34 N HA 0.177 4.959 4.740 0.071 0.000 0.250 34 N C 0.819 176.235 175.510 -0.157 0.000 1.136 34 N CA -0.102 52.875 53.050 -0.122 0.000 0.953 34 N CB 1.433 39.860 38.487 -0.099 0.000 1.251 34 N HN 0.627 nan 8.380 nan 0.000 0.502 35 L N 1.171 122.322 121.223 -0.119 0.000 2.628 35 L HA 0.177 4.560 4.340 0.071 0.000 0.229 35 L C 0.646 177.479 176.870 -0.062 0.000 1.137 35 L CA 0.318 55.097 54.840 -0.100 0.000 0.909 35 L CB -0.020 41.998 42.059 -0.069 0.000 1.137 35 L HN 0.349 nan 8.230 nan 0.000 0.470 36 N N -0.067 118.599 118.700 -0.057 0.000 2.291 36 N HA 0.237 5.019 4.740 0.071 0.000 0.244 36 N C 0.525 176.009 175.510 -0.043 0.000 1.216 36 N CA -0.310 52.716 53.050 -0.040 0.000 0.879 36 N CB 1.067 39.536 38.487 -0.029 0.000 1.167 36 N HN 0.144 nan 8.380 nan 0.000 0.515 37 A N 0.364 123.149 122.820 -0.059 0.000 2.387 37 A HA 0.512 4.875 4.320 0.071 0.000 0.251 37 A C 1.229 178.785 177.584 -0.046 0.000 1.113 37 A CA 0.089 52.092 52.037 -0.057 0.000 0.794 37 A CB -0.209 18.742 19.000 -0.081 0.000 1.069 37 A HN 0.247 nan 8.150 nan 0.000 0.506 38 G N -0.969 107.807 108.800 -0.041 0.000 2.394 38 G HA2 0.492 4.494 3.960 0.071 0.000 0.256 38 G HA3 0.492 4.494 3.960 0.071 0.000 0.256 38 G C 0.333 175.212 174.900 -0.036 0.000 1.504 38 G CA 0.286 45.366 45.100 -0.033 0.000 1.051 38 G HN 1.662 nan 8.290 nan 0.000 0.550 39 A N -1.212 121.589 122.820 -0.031 0.000 2.317 39 A HA 0.727 5.090 4.320 0.071 0.000 0.327 39 A C 0.624 178.188 177.584 -0.034 0.000 1.178 39 A CA 0.153 52.171 52.037 -0.031 0.000 0.817 39 A CB 0.940 19.925 19.000 -0.025 0.000 1.189 39 A HN 1.319 nan 8.150 nan 0.000 0.489 40 G N 0.702 109.479 108.800 -0.038 0.000 2.664 40 G HA2 0.353 4.355 3.960 0.071 0.000 0.242 40 G HA3 0.353 4.355 3.960 0.071 0.000 0.242 40 G C 0.025 174.905 174.900 -0.033 0.000 1.225 40 G CA -0.121 44.955 45.100 -0.039 0.000 0.849 40 G HN 0.966 nan 8.290 nan 0.000 0.581 41 N N 0.606 119.288 118.700 -0.031 0.000 2.699 41 N HA 0.208 4.991 4.740 0.071 0.000 0.317 41 N C -1.326 174.171 175.510 -0.022 0.000 1.661 41 N CA -1.223 51.813 53.050 -0.024 0.000 0.979 41 N CB 1.310 39.786 38.487 -0.019 0.000 1.329 41 N HN 0.379 nan 8.380 nan 0.000 0.497 42 P HA 0.116 nan 4.420 nan 0.000 0.251 42 P C -0.625 176.645 177.300 -0.051 0.000 1.223 42 P CA 0.044 63.120 63.100 -0.042 0.000 0.796 42 P CB 0.460 32.130 31.700 -0.050 0.000 1.068 43 N N 0.536 119.206 118.700 -0.049 0.000 2.524 43 N HA 0.136 4.919 4.740 0.071 0.000 0.283 43 N C 0.952 176.437 175.510 -0.043 0.000 1.142 43 N CA -0.566 52.452 53.050 -0.053 0.000 0.984 43 N CB 0.746 39.203 38.487 -0.050 0.000 1.155 43 N HN -0.076 nan 8.380 nan 0.000 0.467 44 N N -0.094 118.581 118.700 -0.043 0.000 2.439 44 N HA 0.058 4.840 4.740 0.071 0.000 0.176 44 N C -0.473 174.991 175.510 -0.076 0.000 1.029 44 N CA 0.974 53.983 53.050 -0.067 0.000 0.886 44 N CB 0.595 39.027 38.487 -0.093 0.000 1.057 44 N HN 0.460 nan 8.380 nan 0.000 0.437 45 T N -0.078 114.454 114.554 -0.037 0.000 3.047 45 T HA 0.315 4.708 4.350 0.071 0.000 0.340 45 T C -0.929 173.850 174.700 0.132 0.000 1.421 45 T CA -0.702 61.406 62.100 0.013 0.000 1.090 45 T CB 2.285 71.043 68.868 -0.183 0.000 1.292 45 T HN 0.122 nan 8.240 nan 0.000 0.480 46 T N 0.736 115.383 114.554 0.156 0.000 2.900 46 T HA 0.853 5.246 4.350 0.071 0.000 0.295 46 T C -1.127 173.668 174.700 0.158 0.000 1.044 46 T CA -0.905 61.253 62.100 0.096 0.000 0.995 46 T CB 1.169 70.086 68.868 0.082 0.000 1.072 46 T HN 0.439 nan 8.240 nan 0.000 0.473 47 L N 2.374 123.591 121.223 -0.010 0.000 2.386 47 L HA 0.643 5.025 4.340 0.071 0.000 0.271 47 L C -0.707 176.068 176.870 -0.158 0.000 0.993 47 L CA -0.987 53.721 54.840 -0.220 0.000 0.819 47 L CB 1.966 43.715 42.059 -0.517 0.000 1.294 47 L HN 0.730 nan 8.230 nan 0.000 0.414 48 N N 4.037 122.695 118.700 -0.071 0.000 2.329 48 N HA 0.605 5.388 4.740 0.071 0.000 0.282 48 N C -1.495 173.980 175.510 -0.059 0.000 1.198 48 N CA -0.615 52.407 53.050 -0.048 0.000 0.790 48 N CB 3.025 41.504 38.487 -0.012 0.000 1.579 48 N HN 0.365 nan 8.380 nan 0.000 0.475 49 L N 1.786 122.884 121.223 -0.208 0.000 2.349 49 L HA 0.549 4.931 4.340 0.071 0.000 0.278 49 L C -0.990 175.723 176.870 -0.261 0.000 0.996 49 L CA -0.608 54.169 54.840 -0.105 0.000 0.825 49 L CB 0.741 42.722 42.059 -0.128 0.000 1.243 49 L HN 0.372 nan 8.230 nan 0.000 0.412 50 F N 1.264 121.203 119.950 -0.018 0.000 2.470 50 F HA 0.709 5.277 4.527 0.068 0.000 0.329 50 F C 0.802 176.596 175.800 -0.009 0.000 1.072 50 F CA -0.465 57.494 58.000 -0.069 0.000 0.989 50 F CB 1.597 40.504 39.000 -0.155 0.000 1.193 50 F HN 0.470 nan 8.300 nan 0.000 0.481 51 A N 1.013 123.948 122.820 0.191 0.000 2.246 51 A HA 0.359 4.721 4.320 0.071 0.000 0.291 51 A C 1.074 178.722 177.584 0.106 0.000 1.103 51 A CA -0.431 51.685 52.037 0.133 0.000 0.844 51 A CB 0.306 19.373 19.000 0.112 0.000 1.136 51 A HN 0.899 nan 8.150 nan 0.000 0.500 52 E N 0.449 120.692 120.200 0.071 0.000 2.150 52 E HA -0.186 4.206 4.350 0.071 0.000 0.193 52 E C 1.077 177.691 176.600 0.023 0.000 0.985 52 E CA 1.285 57.709 56.400 0.040 0.000 0.814 52 E CB -0.137 29.582 29.700 0.033 0.000 0.752 52 E HN 0.759 nan 8.360 nan 0.000 0.466 53 N N 0.114 118.834 118.700 0.033 0.000 2.515 53 N HA -0.054 4.728 4.740 0.071 0.000 0.185 53 N C 1.260 176.778 175.510 0.013 0.000 1.109 53 N CA 1.195 54.256 53.050 0.019 0.000 0.903 53 N CB 0.665 39.167 38.487 0.025 0.000 0.969 53 N HN 0.227 nan 8.380 nan 0.000 0.450 54 G N -0.976 107.844 108.800 0.034 0.000 2.195 54 G HA2 -0.157 3.845 3.960 0.071 0.000 0.224 54 G HA3 -0.157 3.845 3.960 0.071 0.000 0.224 54 G C 0.237 175.213 174.900 0.127 0.000 0.990 54 G CA 0.140 45.259 45.100 0.032 0.000 0.639 54 G HN 0.771 nan 8.290 nan 0.000 0.514 55 A N -0.087 122.793 122.820 0.100 0.000 2.498 55 A HA 0.525 4.888 4.320 0.071 0.000 0.239 55 A C 0.033 177.652 177.584 0.059 0.000 1.068 55 A CA 0.168 52.263 52.037 0.096 0.000 0.766 55 A CB 0.029 19.082 19.000 0.089 0.000 1.003 55 A HN 0.719 nan 8.150 nan 0.000 0.497 56 Y N 2.457 122.744 120.300 -0.020 0.000 2.486 56 Y HA 0.184 4.777 4.550 0.072 0.000 0.348 56 Y C 1.163 177.063 175.900 -0.000 0.000 1.000 56 Y CA 0.108 58.115 58.100 -0.154 0.000 1.253 56 Y CB 0.589 38.994 38.460 -0.093 0.000 1.140 56 Y HN 0.586 nan 8.280 nan 0.000 0.526 57 L N 3.078 124.360 121.223 0.099 0.000 2.131 57 L HA 0.008 4.390 4.340 0.071 0.000 0.206 57 L C -0.141 176.882 176.870 0.255 0.000 1.087 57 L CA 0.674 55.655 54.840 0.235 0.000 0.767 57 L CB 0.120 42.336 42.059 0.261 0.000 0.917 57 L HN 0.425 nan 8.230 nan 0.000 0.441 58 L N -0.727 120.524 121.223 0.047 0.000 2.528 58 L HA 0.368 4.750 4.340 0.071 0.000 0.267 58 L C -1.110 175.753 176.870 -0.011 0.000 0.961 58 L CA -0.405 54.389 54.840 -0.078 0.000 0.866 58 L CB 1.253 43.089 42.059 -0.371 0.000 1.248 58 L HN -0.030 nan 8.230 nan 0.000 0.404 59 H N 5.343 124.373 119.070 -0.066 0.000 2.511 59 H HA 0.709 5.307 4.556 0.070 0.000 0.328 59 H C -1.324 173.831 175.328 -0.288 0.000 1.044 59 H CA -0.456 55.535 56.048 -0.095 0.000 1.212 59 H CB 0.977 30.702 29.762 -0.060 0.000 1.428 59 H HN 0.579 nan 8.280 nan 0.000 0.483 60 I N 4.875 125.026 120.570 -0.698 0.000 2.382 60 I HA 0.534 4.747 4.170 0.071 0.000 0.286 60 I C -0.464 175.096 176.117 -0.929 0.000 1.002 60 I CA -0.794 59.972 61.300 -0.890 0.000 1.135 60 I CB 1.526 39.174 38.000 -0.586 0.000 1.288 60 I HN 0.692 nan 8.210 nan 0.000 0.448 61 A N 6.541 128.723 122.820 -1.063 0.000 2.342 61 A HA 0.849 5.211 4.320 0.071 0.000 0.323 61 A C -1.156 176.007 177.584 -0.701 0.000 1.125 61 A CA -0.340 51.282 52.037 -0.692 0.000 0.785 61 A CB 0.709 19.367 19.000 -0.571 0.000 1.221 61 A HN 0.505 nan 8.150 nan 0.000 0.463 62 F N 1.056 120.824 119.950 -0.303 0.000 2.436 62 F HA 0.614 5.182 4.527 0.069 0.000 0.340 62 F C 0.819 176.508 175.800 -0.185 0.000 1.113 62 F CA -0.182 57.682 58.000 -0.227 0.000 1.022 62 F CB 1.947 40.819 39.000 -0.215 0.000 1.128 62 F HN 0.505 nan 8.300 nan 0.000 0.466 63 R N 4.189 124.683 120.500 -0.010 0.000 2.467 63 R HA 0.358 4.740 4.340 0.071 0.000 0.299 63 R C 0.494 176.788 176.300 -0.010 0.000 1.120 63 R CA -0.399 55.682 56.100 -0.031 0.000 0.940 63 R CB 1.328 31.584 30.300 -0.073 0.000 1.161 63 R HN 0.758 nan 8.270 nan 0.000 0.506 64 L N 2.006 123.223 121.223 -0.009 0.000 1.976 64 L HA -0.293 4.089 4.340 0.071 0.000 0.209 64 L C 2.739 179.603 176.870 -0.010 0.000 1.071 64 L CA 1.487 56.322 54.840 -0.007 0.000 0.746 64 L CB -0.276 41.766 42.059 -0.029 0.000 0.890 64 L HN 0.655 nan 8.230 nan 0.000 0.432 65 Q N 0.623 120.412 119.800 -0.019 0.000 2.135 65 Q HA -0.308 4.074 4.340 0.071 0.000 0.204 65 Q C 1.632 177.622 176.000 -0.016 0.000 0.981 65 Q CA 2.107 57.900 55.803 -0.017 0.000 0.856 65 Q CB -0.629 28.096 28.738 -0.021 0.000 0.902 65 Q HN 0.622 nan 8.270 nan 0.000 0.425 66 E N 0.789 120.975 120.200 -0.022 0.000 2.489 66 E HA -0.058 4.335 4.350 0.071 0.000 0.193 66 E C -0.349 176.240 176.600 -0.019 0.000 1.057 66 E CA 0.100 56.485 56.400 -0.025 0.000 0.866 66 E CB -0.088 29.588 29.700 -0.039 0.000 0.916 66 E HN 0.437 nan 8.360 nan 0.000 0.500 67 N N 0.523 119.217 118.700 -0.009 0.000 2.678 67 N HA -0.209 4.574 4.740 0.071 0.000 0.268 67 N C -1.586 173.924 175.510 0.001 0.000 1.010 67 N CA 0.810 53.865 53.050 0.007 0.000 0.784 67 N CB -0.723 37.772 38.487 0.012 0.000 0.905 67 N HN 0.112 nan 8.380 nan 0.000 0.552 68 V N 1.855 121.758 119.914 -0.018 0.000 3.225 68 V HA 0.614 4.777 4.120 0.071 0.000 0.293 68 V C -1.031 174.988 176.094 -0.125 0.000 1.405 68 V CA -0.956 61.315 62.300 -0.047 0.000 1.038 68 V CB 1.896 33.685 31.823 -0.056 0.000 1.123 68 V HN 0.209 nan 8.190 nan 0.000 0.447 69 I N 5.054 125.512 120.570 -0.187 0.000 2.433 69 I HA 0.505 4.717 4.170 0.071 0.000 0.292 69 I C -0.773 175.029 176.117 -0.524 0.000 1.001 69 I CA -0.740 60.274 61.300 -0.477 0.000 1.119 69 I CB 1.838 39.514 38.000 -0.540 0.000 1.289 69 I HN 0.367 nan 8.210 nan 0.000 0.438 70 I N 5.953 126.078 120.570 -0.742 0.000 2.437 70 I HA 0.385 4.598 4.170 0.071 0.000 0.298 70 I C -0.692 174.878 176.117 -0.910 0.000 0.984 70 I CA -0.454 60.487 61.300 -0.598 0.000 1.214 70 I CB 1.166 38.876 38.000 -0.484 0.000 1.365 70 I HN 0.334 nan 8.210 nan 0.000 0.469 71 F N 5.012 124.820 119.950 -0.237 0.000 2.539 71 F HA 0.449 5.018 4.527 0.070 0.000 0.328 71 F C 0.278 176.057 175.800 -0.034 0.000 1.148 71 F CA -0.497 57.361 58.000 -0.238 0.000 0.940 71 F CB 1.391 40.292 39.000 -0.165 0.000 1.194 71 F HN 0.412 nan 8.300 nan 0.000 0.438 72 N N 0.464 119.218 118.700 0.090 0.000 3.418 72 N HA 0.683 5.466 4.740 0.071 0.000 0.316 72 N C -1.594 174.183 175.510 0.445 0.000 1.601 72 N CA -0.714 52.526 53.050 0.315 0.000 0.805 72 N CB 2.362 40.956 38.487 0.179 0.000 1.873 72 N HN 0.404 nan 8.380 nan 0.000 0.615 73 S N -0.763 115.283 115.700 0.577 0.000 2.547 73 S HA 0.733 5.246 4.470 0.071 0.000 0.270 73 S C -1.602 173.179 174.600 0.302 0.000 1.150 73 S CA -0.844 57.639 58.200 0.471 0.000 0.850 73 S CB 2.371 65.818 63.200 0.412 0.000 1.118 73 S HN 0.713 nan 8.310 nan 0.000 0.461 74 R N 0.469 121.030 120.500 0.102 0.000 2.604 74 R HA 0.575 4.957 4.340 0.071 0.000 0.261 74 R C -1.670 174.618 176.300 -0.020 0.000 1.080 74 R CA -0.970 55.061 56.100 -0.116 0.000 0.917 74 R CB 0.797 30.693 30.300 -0.673 0.000 1.252 74 R HN 0.415 nan 8.270 nan 0.000 0.456 75 Q N 2.913 122.697 119.800 -0.026 0.000 2.421 75 Q HA 0.196 4.578 4.340 0.071 0.000 0.255 75 Q C -1.462 174.532 176.000 -0.010 0.000 1.013 75 Q CA -1.409 54.398 55.803 0.006 0.000 0.895 75 Q CB 0.814 29.552 28.738 0.001 0.000 1.271 75 Q HN 0.476 nan 8.270 nan 0.000 0.460 76 P HA -0.246 nan 4.420 nan 0.000 0.218 76 P C -0.358 176.933 177.300 -0.015 0.000 1.152 76 P CA 1.730 64.840 63.100 0.016 0.000 0.857 76 P CB 0.373 32.080 31.700 0.012 0.000 0.787 77 D N -1.353 119.030 120.400 -0.028 0.000 2.417 77 D HA 0.134 4.816 4.640 0.071 0.000 0.207 77 D C 1.428 177.690 176.300 -0.063 0.000 1.075 77 D CA 0.211 54.188 54.000 -0.039 0.000 0.851 77 D CB 0.293 41.079 40.800 -0.023 0.000 0.976 77 D HN 0.145 nan 8.370 nan 0.000 0.505 78 G N 1.999 110.753 108.800 -0.077 0.000 2.588 78 G HA2 0.376 4.379 3.960 0.071 0.000 0.281 78 G HA3 0.376 4.379 3.960 0.071 0.000 0.281 78 G C -2.325 172.475 174.900 -0.166 0.000 1.236 78 G CA -0.691 44.355 45.100 -0.090 0.000 0.969 78 G HN -0.084 nan 8.290 nan 0.000 0.504 79 P HA 0.162 nan 4.420 nan 0.000 0.284 79 P C -0.829 176.389 177.300 -0.136 0.000 1.258 79 P CA -0.770 62.251 63.100 -0.133 0.000 0.824 79 P CB 1.065 32.750 31.700 -0.025 0.000 1.038 80 W N 1.768 123.051 121.300 -0.028 0.000 2.385 80 W HA 0.011 4.712 4.660 0.069 0.000 0.336 80 W C 1.109 177.632 176.519 0.007 0.000 1.351 80 W CA -0.266 57.057 57.345 -0.035 0.000 1.295 80 W CB -0.239 29.184 29.460 -0.062 0.000 1.239 80 W HN 0.262 nan 8.180 nan 0.000 0.565 81 L N 2.921 124.324 121.223 0.301 0.000 2.636 81 L HA 0.149 4.531 4.340 0.071 0.000 0.163 81 L C 0.496 177.485 176.870 0.199 0.000 1.052 81 L CA -0.900 54.062 54.840 0.204 0.000 1.170 81 L CB -0.786 41.385 42.059 0.186 0.000 1.864 81 L HN -0.008 nan 8.230 nan 0.000 0.472 82 V N 1.169 121.173 119.914 0.151 0.000 2.403 82 V HA -0.010 4.152 4.120 0.071 0.000 0.265 82 V C 0.504 176.684 176.094 0.143 0.000 1.034 82 V CA -0.016 62.353 62.300 0.115 0.000 1.036 82 V CB -0.237 31.626 31.823 0.065 0.000 1.032 82 V HN 0.444 nan 8.190 nan 0.000 0.478 83 E N 3.481 123.752 120.200 0.118 0.000 2.452 83 E HA 0.068 4.461 4.350 0.071 0.000 0.261 83 E C -0.294 176.379 176.600 0.121 0.000 0.987 83 E CA 0.075 56.537 56.400 0.104 0.000 0.926 83 E CB 0.846 30.567 29.700 0.036 0.000 0.934 83 E HN 0.577 nan 8.360 nan 0.000 0.452 84 Q N 2.477 122.391 119.800 0.191 0.000 2.340 84 Q HA 0.381 4.764 4.340 0.071 0.000 0.268 84 Q C -1.096 175.039 176.000 0.226 0.000 1.031 84 Q CA -0.338 55.593 55.803 0.213 0.000 0.804 84 Q CB 1.443 30.386 28.738 0.341 0.000 1.286 84 Q HN 0.314 nan 8.270 nan 0.000 0.448 85 R N 1.026 121.614 120.500 0.146 0.000 2.803 85 R HA 0.864 5.247 4.340 0.071 0.000 0.276 85 R C -1.365 175.005 176.300 0.116 0.000 0.978 85 R CA -0.893 55.276 56.100 0.116 0.000 0.939 85 R CB 2.091 32.412 30.300 0.035 0.000 1.179 85 R HN 0.363 nan 8.270 nan 0.000 0.472 86 V N 1.851 121.830 119.914 0.107 0.000 2.559 86 V HA 0.190 4.353 4.120 0.071 0.000 0.289 86 V C -0.460 175.658 176.094 0.041 0.000 1.036 86 V CA -0.682 61.669 62.300 0.085 0.000 0.887 86 V CB 1.830 33.739 31.823 0.144 0.000 1.022 86 V HN 0.843 nan 8.190 nan 0.000 0.442 87 S N 2.871 118.587 115.700 0.026 0.000 2.596 87 S HA 0.269 4.782 4.470 0.071 0.000 0.260 87 S C 0.262 174.880 174.600 0.030 0.000 1.336 87 S CA -0.012 58.200 58.200 0.019 0.000 0.993 87 S CB 0.170 63.378 63.200 0.014 0.000 0.923 87 S HN 0.923 nan 8.310 nan 0.000 0.567 88 D N -0.080 120.340 120.400 0.034 0.000 3.293 88 D HA -0.118 4.565 4.640 0.071 0.000 0.252 88 D C 0.724 177.073 176.300 0.080 0.000 1.073 88 D CA 0.092 54.121 54.000 0.049 0.000 0.957 88 D CB -0.920 39.904 40.800 0.039 0.000 0.987 88 D HN 0.227 nan 8.370 nan 0.000 0.422 89 V N 1.682 121.661 119.914 0.109 0.000 2.214 89 V HA -0.315 3.847 4.120 0.071 0.000 0.244 89 V C 2.761 179.020 176.094 0.275 0.000 1.045 89 V CA 2.750 65.175 62.300 0.207 0.000 0.993 89 V CB -0.808 31.142 31.823 0.213 0.000 0.633 89 V HN 0.660 nan 8.190 nan 0.000 0.449 90 A N 0.168 123.119 122.820 0.218 0.000 2.009 90 A HA -0.365 3.997 4.320 0.071 0.000 0.222 90 A C 2.165 179.869 177.584 0.201 0.000 1.175 90 A CA 2.450 54.618 52.037 0.219 0.000 0.651 90 A CB -1.094 17.974 19.000 0.113 0.000 0.815 90 A HN 0.703 nan 8.150 nan 0.000 0.459 91 N N -0.976 117.803 118.700 0.131 0.000 2.244 91 N HA -0.177 4.605 4.740 0.071 0.000 0.183 91 N C 1.617 177.160 175.510 0.056 0.000 1.016 91 N CA 1.319 54.419 53.050 0.083 0.000 0.866 91 N CB -0.126 38.394 38.487 0.053 0.000 0.980 91 N HN 0.539 nan 8.380 nan 0.000 0.430 92 Q N 0.063 119.878 119.800 0.024 0.000 2.079 92 Q HA -0.082 4.301 4.340 0.071 0.000 0.200 92 Q C 1.382 177.272 176.000 -0.183 0.000 0.974 92 Q CA 1.068 56.796 55.803 -0.125 0.000 0.840 92 Q CB -0.640 27.944 28.738 -0.255 0.000 0.898 92 Q HN 0.461 nan 8.270 nan 0.000 0.430 93 F N 1.286 121.287 119.950 0.085 0.000 2.795 93 F HA 0.179 4.748 4.527 0.070 0.000 0.303 93 F C 1.198 177.026 175.800 0.047 0.000 1.186 93 F CA -0.302 57.739 58.000 0.069 0.000 1.415 93 F CB -0.351 38.692 39.000 0.072 0.000 1.106 93 F HN -0.115 nan 8.300 nan 0.000 0.558 94 A N 0.000 122.909 122.820 0.148 0.000 2.448 94 A HA 0.452 4.815 4.320 0.071 0.000 0.239 94 A C 1.678 179.311 177.584 0.082 0.000 1.080 94 A CA 0.566 52.665 52.037 0.104 0.000 0.779 94 A CB -0.452 18.589 19.000 0.067 0.000 1.026 94 A HN 0.768 nan 8.150 nan 0.000 0.499 95 G N -0.393 108.447 108.800 0.067 0.000 2.396 95 G HA2 -0.235 3.768 3.960 0.071 0.000 0.242 95 G HA3 -0.235 3.768 3.960 0.071 0.000 0.242 95 G C 0.188 175.123 174.900 0.059 0.000 1.069 95 G CA 0.564 45.696 45.100 0.053 0.000 0.633 95 G HN 0.971 nan 8.290 nan 0.000 0.517 96 I N 2.312 122.931 120.570 0.082 0.000 2.466 96 I HA 0.533 4.745 4.170 0.071 0.000 0.289 96 I C -1.101 175.072 176.117 0.094 0.000 1.026 96 I CA -0.784 60.565 61.300 0.083 0.000 1.078 96 I CB 2.031 40.084 38.000 0.088 0.000 1.249 96 I HN 0.381 nan 8.210 nan 0.000 0.429 97 D N 3.148 123.587 120.400 0.064 0.000 2.581 97 D HA 0.678 5.361 4.640 0.071 0.000 0.232 97 D C 0.495 176.814 176.300 0.030 0.000 1.143 97 D CA -0.363 53.666 54.000 0.047 0.000 0.881 97 D CB 1.920 42.742 40.800 0.037 0.000 1.500 97 D HN 0.707 nan 8.370 nan 0.000 0.458 98 G N -0.101 108.707 108.800 0.014 0.000 2.194 98 G HA2 -0.142 3.860 3.960 0.071 0.000 0.236 98 G HA3 -0.142 3.860 3.960 0.071 0.000 0.236 98 G C -0.032 174.874 174.900 0.011 0.000 0.987 98 G CA 0.607 45.714 45.100 0.010 0.000 0.635 98 G HN 0.964 nan 8.290 nan 0.000 0.520 99 K N -2.035 118.374 120.400 0.015 0.000 2.999 99 K HA 0.865 5.227 4.320 0.071 0.000 0.295 99 K C -0.659 175.953 176.600 0.021 0.000 1.082 99 K CA -0.067 56.226 56.287 0.010 0.000 0.816 99 K CB 0.248 32.763 32.500 0.025 0.000 1.492 99 K HN 1.829 nan 8.250 nan 0.000 0.362 100 A N 0.432 123.237 122.820 -0.026 0.000 2.599 100 A HA 0.739 5.102 4.320 0.071 0.000 0.294 100 A C -1.691 175.793 177.584 -0.166 0.000 1.055 100 A CA -0.734 51.308 52.037 0.009 0.000 0.683 100 A CB 1.285 20.401 19.000 0.194 0.000 1.278 100 A HN 1.042 nan 8.150 nan 0.000 0.412 101 M N 0.703 120.214 119.600 -0.149 0.000 2.395 101 M HA 0.841 5.364 4.480 0.071 0.000 0.307 101 M C -1.770 174.384 176.300 -0.244 0.000 1.091 101 M CA -0.812 54.267 55.300 -0.369 0.000 0.919 101 M CB 2.021 34.273 32.600 -0.579 0.000 1.662 101 M HN 0.332 nan 8.290 nan 0.000 0.440 102 V N 2.205 121.981 119.914 -0.230 0.000 2.487 102 V HA 0.613 4.775 4.120 0.071 0.000 0.298 102 V C -0.306 175.751 176.094 -0.062 0.000 1.028 102 V CA -0.282 61.994 62.300 -0.041 0.000 0.860 102 V CB 1.943 33.848 31.823 0.137 0.000 0.991 102 V HN 1.029 nan 8.190 nan 0.000 0.427 103 T N 3.985 118.464 114.554 -0.124 0.000 2.856 103 T HA 0.674 5.067 4.350 0.071 0.000 0.283 103 T C -0.646 173.909 174.700 -0.242 0.000 1.008 103 T CA -0.452 61.494 62.100 -0.258 0.000 0.997 103 T CB 1.935 70.525 68.868 -0.464 0.000 0.992 103 T HN 0.349 nan 8.240 nan 0.000 0.454 104 V N 3.474 123.235 119.914 -0.255 0.000 2.444 104 V HA 0.493 4.656 4.120 0.071 0.000 0.294 104 V C -1.033 174.971 176.094 -0.150 0.000 1.022 104 V CA -0.867 61.354 62.300 -0.131 0.000 0.850 104 V CB 1.126 32.923 31.823 -0.043 0.000 0.992 104 V HN 0.841 nan 8.190 nan 0.000 0.426 105 F N 2.524 122.573 119.950 0.164 0.000 2.404 105 F HA 0.378 4.938 4.527 0.055 0.000 0.354 105 F C 0.550 176.534 175.800 0.307 0.000 1.122 105 F CA -0.467 57.642 58.000 0.181 0.000 1.080 105 F CB 1.406 40.470 39.000 0.108 0.000 1.131 105 F HN 0.423 nan 8.300 nan 0.000 0.471 106 D N 2.807 123.506 120.400 0.499 0.000 2.453 106 D HA 0.001 4.684 4.640 0.071 0.000 0.223 106 D C 0.583 177.048 176.300 0.275 0.000 1.183 106 D CA 0.103 54.359 54.000 0.428 0.000 0.933 106 D CB -0.012 41.027 40.800 0.397 0.000 1.038 106 D HN 0.463 nan 8.370 nan 0.000 0.513 107 H N 2.573 121.709 119.070 0.109 0.000 2.566 107 H HA 0.226 4.822 4.556 0.067 0.000 0.280 107 H C 1.567 176.881 175.328 -0.022 0.000 1.042 107 H CA 0.881 56.952 56.048 0.039 0.000 1.168 107 H CB -0.100 29.683 29.762 0.035 0.000 1.340 107 H HN 0.625 nan 8.280 nan 0.000 0.597 108 G N 0.771 109.522 108.800 -0.081 0.000 3.909 108 G HA2 -0.430 3.573 3.960 0.071 0.000 0.218 108 G HA3 -0.430 3.573 3.960 0.071 0.000 0.218 108 G C 1.283 176.088 174.900 -0.158 0.000 1.404 108 G CA 0.669 45.687 45.100 -0.137 0.000 0.905 108 G HN 0.578 nan 8.290 nan 0.000 0.589 109 D N 0.943 121.257 120.400 -0.142 0.000 2.392 109 D HA 0.251 4.934 4.640 0.071 0.000 0.206 109 D C 0.924 177.170 176.300 -0.089 0.000 1.046 109 D CA 0.848 54.785 54.000 -0.105 0.000 0.865 109 D CB 0.241 40.996 40.800 -0.075 0.000 0.969 109 D HN 0.591 nan 8.370 nan 0.000 0.509 110 K N -0.761 119.612 120.400 -0.045 0.000 2.477 110 K HA 0.388 4.750 4.320 0.071 0.000 0.255 110 K C -1.439 175.191 176.600 0.049 0.000 0.952 110 K CA -0.766 55.535 56.287 0.023 0.000 0.826 110 K CB 2.326 34.892 32.500 0.109 0.000 1.331 110 K HN -0.092 nan 8.250 nan 0.000 0.437 111 Y N 1.462 121.909 120.300 0.244 0.000 2.356 111 Y HA 0.153 4.740 4.550 0.062 0.000 0.334 111 Y C 0.053 176.053 175.900 0.166 0.000 0.958 111 Y CA -0.668 57.564 58.100 0.220 0.000 1.196 111 Y CB 1.864 40.449 38.460 0.208 0.000 1.137 111 Y HN 0.394 nan 8.280 nan 0.000 0.485 112 Q N 3.702 123.711 119.800 0.348 0.000 2.294 112 Q HA 0.387 4.769 4.340 0.071 0.000 0.257 112 Q C -1.361 174.755 176.000 0.193 0.000 0.955 112 Q CA -0.521 55.423 55.803 0.234 0.000 0.936 112 Q CB 0.965 29.864 28.738 0.268 0.000 1.188 112 Q HN 0.493 nan 8.270 nan 0.000 0.420 113 V N 5.073 125.033 119.914 0.076 0.000 2.370 113 V HA 0.345 4.508 4.120 0.071 0.000 0.279 113 V C -0.362 175.749 176.094 0.028 0.000 1.029 113 V CA -0.626 61.697 62.300 0.038 0.000 0.870 113 V CB 1.518 33.355 31.823 0.023 0.000 0.984 113 V HN 0.542 nan 8.190 nan 0.000 0.451 114 V N 6.568 126.484 119.914 0.004 0.000 2.444 114 V HA 0.498 4.660 4.120 0.071 0.000 0.294 114 V C -0.187 175.885 176.094 -0.037 0.000 1.022 114 V CA -0.449 61.849 62.300 -0.002 0.000 0.850 114 V CB 1.842 33.682 31.823 0.029 0.000 0.992 114 V HN 0.683 nan 8.190 nan 0.000 0.426 115 I N 5.855 126.394 120.570 -0.052 0.000 2.312 115 I HA 0.411 4.624 4.170 0.071 0.000 0.290 115 I C 0.678 176.736 176.117 -0.098 0.000 1.008 115 I CA 0.009 61.242 61.300 -0.111 0.000 1.226 115 I CB 0.807 38.645 38.000 -0.270 0.000 1.371 115 I HN 0.786 nan 8.210 nan 0.000 0.468 116 N N 4.912 123.567 118.700 -0.075 0.000 1.293 116 N HA -0.297 4.486 4.740 0.071 0.000 0.140 116 N C 0.658 176.152 175.510 -0.026 0.000 0.753 116 N CA 1.781 54.807 53.050 -0.040 0.000 0.979 116 N CB -0.379 38.104 38.487 -0.007 0.000 1.228 116 N HN 0.648 nan 8.380 nan 0.000 0.509 117 E N 1.185 121.380 120.200 -0.008 0.000 2.474 117 E HA 0.111 4.504 4.350 0.071 0.000 0.195 117 E C 0.156 176.759 176.600 0.004 0.000 1.039 117 E CA 0.019 56.423 56.400 0.006 0.000 0.881 117 E CB 0.429 30.136 29.700 0.011 0.000 0.970 117 E HN 0.229 nan 8.360 nan 0.000 0.486 118 K N 1.956 122.348 120.400 -0.014 0.000 2.248 118 K HA 0.155 4.518 4.320 0.071 0.000 0.281 118 K C -0.740 175.850 176.600 -0.017 0.000 1.054 118 K CA -0.102 56.174 56.287 -0.018 0.000 0.903 118 K CB 1.016 33.495 32.500 -0.035 0.000 1.077 118 K HN -0.205 nan 8.250 nan 0.000 0.474 119 T N 3.377 117.928 114.554 -0.004 0.000 2.738 119 T HA -0.007 4.386 4.350 0.071 0.000 0.293 119 T C 0.984 175.668 174.700 -0.026 0.000 0.913 119 T CA -0.258 61.841 62.100 -0.001 0.000 1.103 119 T CB 1.132 70.002 68.868 0.004 0.000 0.880 119 T HN 0.458 nan 8.240 nan 0.000 0.526 120 V N 5.017 124.909 119.914 -0.037 0.000 3.052 120 V HA 0.487 4.649 4.120 0.071 0.000 0.254 120 V C 0.448 176.461 176.094 -0.135 0.000 1.100 120 V CA 0.833 63.102 62.300 -0.051 0.000 1.112 120 V CB -0.304 31.525 31.823 0.011 0.000 0.738 120 V HN 0.829 nan 8.190 nan 0.000 0.469 121 I N -0.507 119.952 120.570 -0.184 0.000 2.746 121 I HA 0.299 4.511 4.170 0.071 0.000 0.290 121 I C -1.603 174.431 176.117 -0.137 0.000 1.600 121 I CA -0.585 60.568 61.300 -0.246 0.000 1.019 121 I CB 1.805 39.443 38.000 -0.602 0.000 1.426 121 I HN -0.117 nan 8.210 nan 0.000 0.460 122 Q N 6.250 126.004 119.800 -0.077 0.000 2.655 122 Q HA 0.175 4.558 4.340 0.071 0.000 0.228 122 Q C -1.287 174.723 176.000 0.016 0.000 1.186 122 Q CA -0.341 55.455 55.803 -0.012 0.000 1.004 122 Q CB 0.584 29.306 28.738 -0.027 0.000 1.242 122 Q HN 0.520 nan 8.270 nan 0.000 0.558 123 Y N 1.815 122.066 120.300 -0.082 0.000 2.637 123 Y HA 0.013 4.604 4.550 0.068 0.000 0.350 123 Y C 0.102 176.021 175.900 0.031 0.000 1.069 123 Y CA 0.236 58.310 58.100 -0.043 0.000 1.397 123 Y CB 0.551 38.989 38.460 -0.036 0.000 1.163 123 Y HN 0.198 nan 8.280 nan 0.000 0.527 124 T N 7.321 121.671 114.554 -0.339 0.000 2.916 124 T HA 0.091 4.483 4.350 0.071 0.000 0.303 124 T C -0.040 174.427 174.700 -0.389 0.000 1.025 124 T CA -0.384 61.555 62.100 -0.269 0.000 1.142 124 T CB 0.191 68.921 68.868 -0.229 0.000 0.947 124 T HN 0.521 nan 8.240 nan 0.000 0.544 125 K N 2.837 123.164 120.400 -0.120 0.000 2.326 125 K HA 0.108 4.471 4.320 0.071 0.000 0.275 125 K C 1.163 177.767 176.600 0.007 0.000 1.018 125 K CA -0.127 56.173 56.287 0.021 0.000 0.962 125 K CB 0.645 33.136 32.500 -0.015 0.000 0.953 125 K HN 0.647 nan 8.250 nan 0.000 0.475 126 Q N 1.331 121.210 119.800 0.131 0.000 2.317 126 Q HA 0.233 4.615 4.340 0.071 0.000 0.220 126 Q C -0.043 176.030 176.000 0.121 0.000 0.873 126 Q CA 0.396 56.264 55.803 0.107 0.000 0.936 126 Q CB 0.677 29.515 28.738 0.167 0.000 1.105 126 Q HN 0.514 nan 8.270 nan 0.000 0.520 127 I N -0.037 120.626 120.570 0.156 0.000 2.680 127 I HA 0.241 4.454 4.170 0.071 0.000 0.291 127 I C -0.656 175.535 176.117 0.124 0.000 1.244 127 I CA -0.525 60.853 61.300 0.131 0.000 1.042 127 I CB 2.450 40.543 38.000 0.154 0.000 1.277 127 I HN -0.163 nan 8.210 nan 0.000 0.423 128 S N 2.306 118.053 115.700 0.078 0.000 2.758 128 S HA 0.968 5.481 4.470 0.071 0.000 0.292 128 S C 0.051 174.697 174.600 0.076 0.000 1.131 128 S CA 0.015 58.247 58.200 0.054 0.000 0.997 128 S CB 1.942 65.153 63.200 0.017 0.000 1.111 128 S HN 1.126 nan 8.310 nan 0.000 0.552 129 G N -0.035 108.805 108.800 0.067 0.000 2.440 129 G HA2 0.147 4.150 3.960 0.071 0.000 0.684 129 G HA3 0.147 4.150 3.960 0.071 0.000 0.684 129 G C -1.383 173.584 174.900 0.112 0.000 1.309 129 G CA -0.630 44.518 45.100 0.080 0.000 0.931 129 G HN 0.948 nan 8.290 nan 0.000 0.612 130 L N -1.459 119.825 121.223 0.101 0.000 2.418 130 L HA 0.858 5.241 4.340 0.071 0.000 0.265 130 L C 0.659 177.607 176.870 0.130 0.000 1.143 130 L CA -0.506 54.404 54.840 0.116 0.000 0.809 130 L CB 0.597 42.708 42.059 0.087 0.000 1.124 130 L HN 0.559 nan 8.230 nan 0.000 0.456 131 T N 0.975 115.613 114.554 0.141 0.000 2.767 131 T HA 0.372 4.765 4.350 0.071 0.000 0.288 131 T C 1.027 175.779 174.700 0.087 0.000 0.963 131 T CA 0.162 62.337 62.100 0.125 0.000 1.019 131 T CB 1.068 70.009 68.868 0.121 0.000 0.923 131 T HN 0.898 nan 8.240 nan 0.000 0.468 132 S N 1.198 116.948 115.700 0.083 0.000 2.512 132 S HA 0.273 4.786 4.470 0.071 0.000 0.216 132 S C 0.707 175.318 174.600 0.019 0.000 1.006 132 S CA -0.383 57.845 58.200 0.047 0.000 0.915 132 S CB 0.195 63.420 63.200 0.043 0.000 0.824 132 S HN 0.713 nan 8.310 nan 0.000 0.497 133 S N 0.543 116.281 115.700 0.063 0.000 2.537 133 S HA 0.776 5.288 4.470 0.071 0.000 0.270 133 S C -1.143 173.577 174.600 0.199 0.000 1.142 133 S CA -1.019 57.206 58.200 0.042 0.000 0.870 133 S CB 1.272 64.450 63.200 -0.037 0.000 1.112 133 S HN 0.287 nan 8.310 nan 0.000 0.466 134 L N 1.708 123.020 121.223 0.148 0.000 2.279 134 L HA 0.944 5.326 4.340 0.071 0.000 0.262 134 L C -0.044 177.031 176.870 0.341 0.000 1.019 134 L CA -0.830 54.194 54.840 0.308 0.000 0.823 134 L CB 2.204 44.415 42.059 0.254 0.000 1.358 134 L HN 1.048 nan 8.230 nan 0.000 0.432 135 S N -0.298 115.663 115.700 0.435 0.000 2.596 135 S HA 0.647 5.159 4.470 0.071 0.000 0.270 135 S C -1.801 173.016 174.600 0.362 0.000 1.155 135 S CA -0.658 57.769 58.200 0.378 0.000 0.827 135 S CB 2.092 65.560 63.200 0.447 0.000 1.130 135 S HN 0.572 nan 8.310 nan 0.000 0.467 136 Y N 2.035 122.434 120.300 0.166 0.000 2.317 136 Y HA 0.549 5.142 4.550 0.071 0.000 0.325 136 Y C -1.779 174.190 175.900 0.114 0.000 1.066 136 Y CA -1.192 56.974 58.100 0.110 0.000 1.203 136 Y CB 0.949 39.486 38.460 0.127 0.000 1.127 136 Y HN 0.816 nan 8.280 nan 0.000 0.451 137 N N 4.634 123.294 118.700 -0.067 0.000 2.419 137 N HA 0.839 5.622 4.740 0.071 0.000 0.277 137 N C -1.071 174.265 175.510 -0.291 0.000 1.006 137 N CA 0.062 53.006 53.050 -0.177 0.000 0.923 137 N CB 1.893 40.400 38.487 0.034 0.000 1.140 137 N HN 0.837 nan 8.380 nan 0.000 0.488 138 A N 0.572 123.180 122.820 -0.352 0.000 2.522 138 A HA 0.507 4.870 4.320 0.071 0.000 0.294 138 A C -0.743 176.725 177.584 -0.193 0.000 1.001 138 A CA -0.847 51.039 52.037 -0.250 0.000 0.642 138 A CB 0.522 19.359 19.000 -0.273 0.000 1.326 138 A HN 0.512 nan 8.150 nan 0.000 0.435 139 T N -1.939 112.549 114.554 -0.109 0.000 2.855 139 T HA 0.558 4.951 4.350 0.071 0.000 0.281 139 T C 0.773 175.444 174.700 -0.048 0.000 1.007 139 T CA 0.367 62.423 62.100 -0.072 0.000 1.009 139 T CB 1.684 70.523 68.868 -0.048 0.000 0.983 139 T HN 0.909 nan 8.240 nan 0.000 0.455 140 E N 0.917 121.099 120.200 -0.029 0.000 2.208 140 E HA -0.257 4.136 4.350 0.071 0.000 0.202 140 E C 1.437 178.032 176.600 -0.010 0.000 1.014 140 E CA 1.682 58.078 56.400 -0.006 0.000 0.819 140 E CB 0.062 29.762 29.700 0.000 0.000 0.735 140 E HN 0.721 nan 8.360 nan 0.000 0.469 141 E N -0.849 119.340 120.200 -0.018 0.000 2.285 141 E HA -0.073 4.319 4.350 0.071 0.000 0.194 141 E C 1.532 178.115 176.600 -0.028 0.000 0.997 141 E CA 1.492 57.880 56.400 -0.020 0.000 0.845 141 E CB 0.491 30.180 29.700 -0.019 0.000 0.782 141 E HN 0.460 nan 8.360 nan 0.000 0.491 142 T N -3.009 111.523 114.554 -0.037 0.000 3.192 142 T HA 0.127 4.520 4.350 0.071 0.000 0.295 142 T C 0.529 175.187 174.700 -0.070 0.000 0.947 142 T CA -0.330 61.741 62.100 -0.050 0.000 0.916 142 T CB 0.254 69.094 68.868 -0.047 0.000 1.169 142 T HN -0.055 nan 8.240 nan 0.000 0.540 143 S N 1.726 117.390 115.700 -0.060 0.000 2.564 143 S HA 0.358 4.871 4.470 0.071 0.000 0.278 143 S C 1.602 176.115 174.600 -0.145 0.000 1.333 143 S CA -0.739 57.415 58.200 -0.077 0.000 1.048 143 S CB 0.034 63.252 63.200 0.029 0.000 0.900 143 S HN 0.499 nan 8.310 nan 0.000 0.505 144 I N 1.575 121.946 120.570 -0.332 0.000 2.546 144 I HA 0.179 4.391 4.170 0.071 0.000 0.255 144 I C -0.072 175.822 176.117 -0.371 0.000 1.163 144 I CA 0.396 61.418 61.300 -0.464 0.000 1.457 144 I CB -0.215 37.311 38.000 -0.790 0.000 1.092 144 I HN 0.321 nan 8.210 nan 0.000 0.434 145 F N 2.095 121.939 119.950 -0.177 0.000 2.403 145 F HA 0.438 5.009 4.527 0.072 0.000 0.326 145 F C 1.326 177.104 175.800 -0.038 0.000 1.099 145 F CA -1.902 56.000 58.000 -0.164 0.000 1.036 145 F CB 0.261 39.111 39.000 -0.250 0.000 1.336 145 F HN -0.037 nan 8.300 nan 0.000 0.497 146 S N -1.193 114.623 115.700 0.193 0.000 2.589 146 S HA 0.103 4.616 4.470 0.071 0.000 0.265 146 S C 1.145 175.877 174.600 0.220 0.000 1.342 146 S CA 0.050 58.330 58.200 0.133 0.000 1.005 146 S CB 0.616 63.857 63.200 0.069 0.000 0.909 146 S HN 0.755 nan 8.310 nan 0.000 0.555 147 T N -1.333 113.329 114.554 0.180 0.000 2.833 147 T HA -0.018 4.375 4.350 0.071 0.000 0.269 147 T C 0.551 175.426 174.700 0.292 0.000 1.054 147 T CA 0.752 62.981 62.100 0.215 0.000 1.135 147 T CB -0.481 68.456 68.868 0.116 0.000 0.869 147 T HN 0.459 nan 8.240 nan 0.000 0.466 148 V N 2.234 122.269 119.914 0.202 0.000 2.407 148 V HA 0.504 4.667 4.120 0.071 0.000 0.291 148 V C -0.358 175.799 176.094 0.105 0.000 1.018 148 V CA -1.022 61.388 62.300 0.183 0.000 0.842 148 V CB 1.768 33.660 31.823 0.115 0.000 0.996 148 V HN 0.229 nan 8.190 nan 0.000 0.426 149 V N 4.169 124.127 119.914 0.074 0.000 2.539 149 V HA 0.395 4.558 4.120 0.071 0.000 0.292 149 V C 0.217 176.359 176.094 0.081 0.000 1.045 149 V CA -0.555 61.722 62.300 -0.038 0.000 0.945 149 V CB 1.845 33.485 31.823 -0.306 0.000 0.993 149 V HN 0.917 nan 8.190 nan 0.000 0.464 150 E N 3.099 123.355 120.200 0.093 0.000 2.035 150 E HA 0.577 4.970 4.350 0.071 0.000 0.271 150 E C -0.429 176.272 176.600 0.168 0.000 0.953 150 E CA -0.571 55.890 56.400 0.101 0.000 0.777 150 E CB 1.082 30.785 29.700 0.004 0.000 1.104 150 E HN 0.841 nan 8.360 nan 0.000 0.408 151 A N 4.352 127.240 122.820 0.113 0.000 2.269 151 A HA 0.423 4.785 4.320 0.071 0.000 0.302 151 A C -0.478 177.128 177.584 0.036 0.000 1.266 151 A CA -0.558 51.434 52.037 -0.075 0.000 0.894 151 A CB 0.803 19.607 19.000 -0.327 0.000 1.147 151 A HN 0.424 nan 8.150 nan 0.000 0.537 152 V N 3.024 122.964 119.914 0.043 0.000 2.435 152 V HA 0.604 4.767 4.120 0.071 0.000 0.290 152 V C 0.569 176.589 176.094 -0.122 0.000 1.030 152 V CA -0.180 62.097 62.300 -0.038 0.000 0.881 152 V CB 1.676 33.467 31.823 -0.053 0.000 0.983 152 V HN 1.009 nan 8.190 nan 0.000 0.445 153 T N 1.353 115.806 114.554 -0.168 0.000 2.823 153 T HA 0.689 5.082 4.350 0.071 0.000 0.279 153 T C -1.101 173.430 174.700 -0.282 0.000 0.998 153 T CA -0.534 61.493 62.100 -0.121 0.000 0.994 153 T CB 1.051 69.942 68.868 0.038 0.000 0.960 153 T HN 0.375 nan 8.240 nan 0.000 0.448 154 Y N 2.168 122.507 120.300 0.066 0.000 2.464 154 Y HA 0.501 5.079 4.550 0.047 0.000 0.326 154 Y C 1.129 177.080 175.900 0.084 0.000 0.969 154 Y CA -0.784 57.362 58.100 0.076 0.000 1.270 154 Y CB 1.266 39.779 38.460 0.090 0.000 1.103 154 Y HN 1.027 nan 8.280 nan 0.000 0.491 155 T N -2.059 112.597 114.554 0.170 0.000 2.905 155 T HA 0.725 5.118 4.350 0.071 0.000 0.283 155 T C 1.060 175.829 174.700 0.116 0.000 1.031 155 T CA -0.270 61.912 62.100 0.136 0.000 1.002 155 T CB 1.676 70.604 68.868 0.100 0.000 1.200 155 T HN 0.882 nan 8.240 nan 0.000 0.560 156 G N 0.020 108.877 108.800 0.095 0.000 2.363 156 G HA2 -0.340 3.662 3.960 0.071 0.000 0.238 156 G HA3 -0.340 3.662 3.960 0.071 0.000 0.238 156 G C 1.061 176.006 174.900 0.075 0.000 1.062 156 G CA 0.400 45.546 45.100 0.075 0.000 0.629 156 G HN 0.980 nan 8.290 nan 0.000 0.514 157 L N 0.629 121.908 121.223 0.093 0.000 2.179 157 L HA -0.192 4.191 4.340 0.071 0.000 0.246 157 L C 2.483 179.389 176.870 0.060 0.000 1.120 157 L CA 2.565 57.455 54.840 0.083 0.000 0.846 157 L CB -1.665 40.455 42.059 0.102 0.000 0.958 157 L HN 0.973 nan 8.230 nan 0.000 0.444 158 A N 0.000 122.855 122.820 0.058 0.000 2.254 158 A HA 0.000 4.363 4.320 0.071 0.000 0.244 158 A CA 0.000 52.062 52.037 0.041 0.000 0.836 158 A CB 0.000 19.022 19.000 0.037 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486