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 1gr7_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVDIQGNDQ MQFNTNAITV DKSXKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVPKL DATA SEQUENCE KEGEQYMFFC TFPGHSALMK GTLTLK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.271 174.600 -0.549 0.000 1.055 3 S CA 0.000 58.146 58.200 -0.089 0.000 1.107 3 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 4 S N 0.386 115.743 115.700 -0.572 0.000 2.667 4 S HA 0.907 5.377 4.470 -0.001 0.000 0.292 4 S C -1.044 173.191 174.600 -0.607 0.000 1.126 4 S CA -0.338 57.363 58.200 -0.831 0.000 0.881 4 S CB 1.899 64.807 63.200 -0.486 0.000 1.132 4 S HN 0.873 nan 8.310 nan 0.000 0.492 5 V N 0.375 119.937 119.914 -0.588 0.000 3.049 5 V HA 0.618 4.737 4.120 -0.001 0.000 0.309 5 V C -2.072 173.842 176.094 -0.298 0.000 1.148 5 V CA -0.689 61.432 62.300 -0.299 0.000 0.990 5 V CB 2.273 34.014 31.823 -0.137 0.000 1.039 5 V HN 1.035 nan 8.190 nan 0.000 0.430 6 D N 5.110 125.389 120.400 -0.202 0.000 2.344 6 D HA 0.602 5.241 4.640 -0.001 0.000 0.239 6 D C -0.599 175.611 176.300 -0.151 0.000 1.064 6 D CA 0.296 54.191 54.000 -0.174 0.000 0.829 6 D CB 1.778 42.511 40.800 -0.112 0.000 1.129 6 D HN 0.498 nan 8.370 nan 0.000 0.506 7 I N 1.700 122.166 120.570 -0.174 0.000 2.509 7 I HA 0.243 4.412 4.170 -0.001 0.000 0.293 7 I C -0.086 176.027 176.117 -0.007 0.000 1.020 7 I CA -0.775 60.446 61.300 -0.131 0.000 1.088 7 I CB 1.915 39.730 38.000 -0.309 0.000 1.267 7 I HN -0.021 nan 8.210 nan 0.000 0.430 8 Q N 3.781 123.629 119.800 0.080 0.000 2.312 8 Q HA 0.619 4.958 4.340 -0.001 0.000 0.263 8 Q C -0.330 175.799 176.000 0.215 0.000 0.995 8 Q CA -0.807 55.071 55.803 0.126 0.000 0.853 8 Q CB 2.771 31.561 28.738 0.087 0.000 1.300 8 Q HN 0.838 nan 8.270 nan 0.000 0.448 9 G N 1.950 110.832 108.800 0.135 0.000 2.557 9 G HA2 0.408 4.368 3.960 -0.001 0.000 0.310 9 G HA3 0.408 4.368 3.960 -0.001 0.000 0.310 9 G C -0.604 174.176 174.900 -0.201 0.000 1.328 9 G CA -0.461 44.566 45.100 -0.122 0.000 0.945 9 G HN 0.645 nan 8.290 nan 0.000 0.494 10 N N 0.548 119.150 118.700 -0.162 0.000 2.681 10 N HA 0.315 5.054 4.740 -0.001 0.000 0.311 10 N C 0.109 175.661 175.510 0.070 0.000 1.303 10 N CA -0.865 52.167 53.050 -0.029 0.000 0.926 10 N CB 0.891 39.385 38.487 0.012 0.000 1.136 10 N HN 0.125 nan 8.380 nan 0.000 0.592 11 D N -1.214 119.253 120.400 0.111 0.000 2.355 11 D HA -0.003 4.636 4.640 -0.001 0.000 0.218 11 D C 0.271 176.581 176.300 0.017 0.000 1.004 11 D CA 0.745 54.806 54.000 0.101 0.000 0.880 11 D CB -0.030 40.823 40.800 0.088 0.000 0.911 11 D HN 0.545 nan 8.370 nan 0.000 0.528 12 Q N -0.197 119.595 119.800 -0.014 0.000 2.212 12 Q HA 0.236 4.575 4.340 -0.001 0.000 0.213 12 Q C 0.326 176.259 176.000 -0.112 0.000 0.874 12 Q CA -0.274 55.500 55.803 -0.048 0.000 0.965 12 Q CB 0.282 29.002 28.738 -0.030 0.000 1.074 12 Q HN 0.113 nan 8.270 nan 0.000 0.473 13 M N 1.122 120.623 119.600 -0.164 0.000 2.249 13 M HA -0.294 4.185 4.480 -0.001 0.000 0.198 13 M C -1.392 174.702 176.300 -0.343 0.000 0.394 13 M CA 0.942 56.045 55.300 -0.329 0.000 0.427 13 M CB -0.636 31.752 32.600 -0.354 0.000 1.307 13 M HN 0.264 nan 8.290 nan 0.000 0.924 14 Q N -0.428 119.180 119.800 -0.320 0.000 2.389 14 Q HA 0.577 4.916 4.340 -0.001 0.000 0.277 14 Q C -1.013 174.852 176.000 -0.225 0.000 1.082 14 Q CA -0.761 54.899 55.803 -0.239 0.000 0.810 14 Q CB 1.873 30.559 28.738 -0.086 0.000 1.374 14 Q HN 0.357 nan 8.270 nan 0.000 0.422 15 F N 1.622 121.541 119.950 -0.052 0.000 2.370 15 F HA 0.112 4.638 4.527 -0.001 0.000 0.324 15 F C 1.743 177.570 175.800 0.044 0.000 1.116 15 F CA -0.574 57.438 58.000 0.020 0.000 1.123 15 F CB 0.768 39.881 39.000 0.188 0.000 1.238 15 F HN 0.674 nan 8.300 nan 0.000 0.536 16 N N -0.185 118.679 118.700 0.275 0.000 2.467 16 N HA -0.054 4.685 4.740 -0.001 0.000 0.184 16 N C -0.006 175.597 175.510 0.155 0.000 1.106 16 N CA 0.442 53.586 53.050 0.157 0.000 0.892 16 N CB 0.218 38.766 38.487 0.102 0.000 0.969 16 N HN 0.540 nan 8.380 nan 0.000 0.454 17 T N -0.818 113.864 114.554 0.213 0.000 2.916 17 T HA 0.428 4.778 4.350 -0.001 0.000 0.305 17 T C -1.035 173.873 174.700 0.347 0.000 1.119 17 T CA -0.747 61.478 62.100 0.209 0.000 1.008 17 T CB 1.026 69.977 68.868 0.140 0.000 1.129 17 T HN 0.090 nan 8.240 nan 0.000 0.480 18 N N 1.372 120.241 118.700 0.281 0.000 2.197 18 N HA 0.558 5.298 4.740 -0.001 0.000 0.228 18 N C -0.729 174.919 175.510 0.230 0.000 1.212 18 N CA -0.299 52.900 53.050 0.248 0.000 0.883 18 N CB 1.414 39.973 38.487 0.120 0.000 1.107 18 N HN 0.726 nan 8.380 nan 0.000 0.519 19 A N 0.817 123.823 122.820 0.310 0.000 2.465 19 A HA 0.626 4.945 4.320 -0.001 0.000 0.292 19 A C -1.409 176.328 177.584 0.254 0.000 1.041 19 A CA -0.425 51.769 52.037 0.262 0.000 0.718 19 A CB 0.877 19.964 19.000 0.145 0.000 1.266 19 A HN 0.095 nan 8.150 nan 0.000 0.403 20 I N 1.286 122.024 120.570 0.279 0.000 2.608 20 I HA 0.564 4.733 4.170 -0.001 0.000 0.295 20 I C -0.278 175.898 176.117 0.099 0.000 1.049 20 I CA -0.439 60.960 61.300 0.165 0.000 1.063 20 I CB 2.830 40.919 38.000 0.148 0.000 1.248 20 I HN 0.560 nan 8.210 nan 0.000 0.424 21 T N 4.811 119.385 114.554 0.033 0.000 2.841 21 T HA 0.492 4.841 4.350 -0.001 0.000 0.285 21 T C -0.626 174.012 174.700 -0.103 0.000 0.991 21 T CA -0.426 61.671 62.100 -0.005 0.000 0.966 21 T CB 1.736 70.618 68.868 0.023 0.000 0.962 21 T HN 0.158 nan 8.240 nan 0.000 0.438 22 V N 3.777 123.585 119.914 -0.177 0.000 2.417 22 V HA 0.331 4.450 4.120 -0.001 0.000 0.291 22 V C 0.207 176.228 176.094 -0.121 0.000 1.024 22 V CA -1.001 61.114 62.300 -0.307 0.000 0.861 22 V CB 1.677 33.209 31.823 -0.484 0.000 0.985 22 V HN 0.829 nan 8.190 nan 0.000 0.436 23 D N 4.690 125.053 120.400 -0.062 0.000 2.383 23 D HA 0.062 4.702 4.640 -0.001 0.000 0.252 23 D C 1.208 177.497 176.300 -0.017 0.000 1.166 23 D CA -0.308 53.681 54.000 -0.018 0.000 0.879 23 D CB 1.337 42.142 40.800 0.007 0.000 1.164 23 D HN 0.727 nan 8.370 nan 0.000 0.462 24 K N 1.563 121.959 120.400 -0.006 0.000 2.515 24 K HA -0.046 4.273 4.320 -0.001 0.000 0.196 24 K C 0.942 177.544 176.600 0.004 0.000 1.038 24 K CA -0.085 56.202 56.287 0.001 0.000 0.967 24 K CB -0.137 32.370 32.500 0.011 0.000 0.780 24 K HN 0.303 nan 8.250 nan 0.000 0.483 28 Q N -0.476 119.288 119.800 -0.060 0.000 2.456 28 Q HA 0.470 4.809 4.340 -0.001 0.000 0.283 28 Q C -1.748 174.165 176.000 -0.145 0.000 1.084 28 Q CA -0.788 54.941 55.803 -0.122 0.000 0.801 28 Q CB 2.766 31.432 28.738 -0.119 0.000 1.434 28 Q HN 0.069 nan 8.270 nan 0.000 0.419 29 F N 0.045 119.658 119.950 -0.562 0.000 2.569 29 F HA 0.497 5.023 4.527 -0.001 0.000 0.312 29 F C -1.090 174.332 175.800 -0.630 0.000 1.109 29 F CA -0.277 57.352 58.000 -0.620 0.000 0.919 29 F CB 2.291 40.812 39.000 -0.798 0.000 1.211 29 F HN 0.338 nan 8.300 nan 0.000 0.446 30 T N 4.892 118.874 114.554 -0.954 0.000 2.824 30 T HA 0.559 4.909 4.350 -0.001 0.000 0.282 30 T C -1.246 172.997 174.700 -0.761 0.000 0.993 30 T CA -0.546 61.165 62.100 -0.648 0.000 0.967 30 T CB 1.689 70.282 68.868 -0.459 0.000 0.960 30 T HN 0.316 nan 8.240 nan 0.000 0.441 31 V N 4.924 124.516 119.914 -0.537 0.000 2.384 31 V HA 0.425 4.545 4.120 -0.001 0.000 0.287 31 V C -0.290 175.536 176.094 -0.447 0.000 1.020 31 V CA -1.025 60.898 62.300 -0.629 0.000 0.850 31 V CB 1.411 32.601 31.823 -1.056 0.000 0.987 31 V HN 0.770 nan 8.190 nan 0.000 0.436 32 N N 4.494 122.969 118.700 -0.376 0.000 2.437 32 N HA 0.474 5.213 4.740 -0.001 0.000 0.259 32 N C -0.925 174.467 175.510 -0.197 0.000 0.983 32 N CA -0.433 52.476 53.050 -0.236 0.000 0.937 32 N CB 2.492 40.867 38.487 -0.187 0.000 1.122 32 N HN 0.496 nan 8.380 nan 0.000 0.499 33 L N 2.095 123.249 121.223 -0.115 0.000 2.317 33 L HA 0.537 4.876 4.340 -0.001 0.000 0.281 33 L C 0.027 176.928 176.870 0.052 0.000 1.024 33 L CA -0.252 54.575 54.840 -0.022 0.000 0.810 33 L CB 1.290 43.388 42.059 0.065 0.000 1.240 33 L HN 0.590 nan 8.230 nan 0.000 0.427 34 S N 2.573 118.327 115.700 0.088 0.000 2.632 34 S HA 0.580 5.049 4.470 -0.001 0.000 0.289 34 S C -0.986 173.741 174.600 0.212 0.000 1.115 34 S CA -0.657 57.618 58.200 0.126 0.000 0.889 34 S CB 1.532 64.778 63.200 0.076 0.000 1.116 34 S HN 0.773 nan 8.310 nan 0.000 0.486 35 H N 1.649 120.788 119.070 0.116 0.000 2.716 35 H HA 0.519 5.074 4.556 -0.001 0.000 0.260 35 H C -3.032 172.348 175.328 0.086 0.000 1.280 35 H CA -1.964 54.168 56.048 0.140 0.000 1.506 35 H CB 0.893 30.731 29.762 0.126 0.000 1.514 35 H HN 0.429 nan 8.280 nan 0.000 0.502 36 P HA 0.353 nan 4.420 nan 0.000 0.271 36 P C 0.508 177.981 177.300 0.288 0.000 1.233 36 P CA 0.785 64.012 63.100 0.211 0.000 0.789 36 P CB 0.926 32.705 31.700 0.131 0.000 0.951 37 G N 0.877 109.765 108.800 0.147 0.000 2.409 37 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.421 37 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.421 37 G C -0.151 174.766 174.900 0.029 0.000 1.259 37 G CA -0.054 45.115 45.100 0.115 0.000 1.011 37 G HN 0.500 nan 8.290 nan 0.000 0.497 38 N N -0.960 117.741 118.700 0.001 0.000 2.129 38 N HA 0.285 5.024 4.740 -0.001 0.000 0.222 38 N C 0.490 175.957 175.510 -0.071 0.000 1.303 38 N CA -0.333 52.694 53.050 -0.038 0.000 0.897 38 N CB 0.818 39.297 38.487 -0.012 0.000 1.093 38 N HN 0.446 nan 8.380 nan 0.000 0.501 39 L N 2.863 124.042 121.223 -0.075 0.000 2.397 39 L HA 0.352 4.692 4.340 -0.001 0.000 0.271 39 L C -1.948 174.826 176.870 -0.161 0.000 1.148 39 L CA -1.624 53.166 54.840 -0.083 0.000 0.825 39 L CB 0.422 42.458 42.059 -0.038 0.000 1.117 39 L HN -0.073 nan 8.230 nan 0.000 0.456 40 P HA 0.058 nan 4.420 nan 0.000 0.276 40 P C -0.054 177.195 177.300 -0.084 0.000 1.244 40 P CA -0.625 62.419 63.100 -0.095 0.000 0.801 40 P CB 1.045 32.722 31.700 -0.038 0.000 1.006 41 K N 2.483 122.851 120.400 -0.053 0.000 2.127 41 K HA -0.256 4.064 4.320 -0.001 0.000 0.208 41 K C 1.658 178.326 176.600 0.113 0.000 1.047 41 K CA 2.619 58.915 56.287 0.015 0.000 0.927 41 K CB -0.566 31.970 32.500 0.059 0.000 0.716 41 K HN 0.581 nan 8.250 nan 0.000 0.450 42 N N -1.193 117.588 118.700 0.136 0.000 2.459 42 N HA -0.101 4.638 4.740 -0.001 0.000 0.181 42 N C 1.178 176.877 175.510 0.315 0.000 1.046 42 N CA 0.967 54.170 53.050 0.255 0.000 0.904 42 N CB 0.325 38.906 38.487 0.157 0.000 0.964 42 N HN 0.002 nan 8.380 nan 0.000 0.444 43 V N -0.868 119.108 119.914 0.103 0.000 3.048 43 V HA 0.240 4.359 4.120 -0.001 0.000 0.241 43 V C 0.738 176.698 176.094 -0.223 0.000 1.129 43 V CA 0.582 62.907 62.300 0.042 0.000 1.128 43 V CB 0.219 32.054 31.823 0.019 0.000 0.849 43 V HN 0.363 nan 8.190 nan 0.000 0.475 44 M N 1.127 120.525 119.600 -0.338 0.000 3.404 44 M HA 0.532 5.011 4.480 -0.001 0.000 0.398 44 M C 0.225 176.195 176.300 -0.549 0.000 1.599 44 M CA -0.512 54.554 55.300 -0.391 0.000 0.696 44 M CB 0.252 32.773 32.600 -0.131 0.000 1.427 44 M HN 0.144 nan 8.290 nan 0.000 0.502 45 G N 0.718 109.075 108.800 -0.738 0.000 2.442 45 G HA2 0.450 4.409 3.960 -0.001 0.000 0.249 45 G HA3 0.450 4.409 3.960 -0.001 0.000 0.249 45 G C -0.921 173.865 174.900 -0.189 0.000 1.263 45 G CA -0.063 44.867 45.100 -0.283 0.000 0.846 45 G HN 0.601 nan 8.290 nan 0.000 0.555 46 H N 0.758 119.963 119.070 0.226 0.000 2.679 46 H HA 0.361 4.916 4.556 -0.001 0.000 0.360 46 H C -0.192 175.318 175.328 0.302 0.000 1.105 46 H CA -0.931 55.257 56.048 0.234 0.000 1.196 46 H CB 2.192 32.023 29.762 0.116 0.000 1.636 46 H HN 0.684 nan 8.280 nan 0.000 0.531 47 N N 0.544 119.532 118.700 0.480 0.000 2.545 47 N HA 0.259 4.998 4.740 -0.001 0.000 0.289 47 N C -1.361 174.468 175.510 0.532 0.000 1.279 47 N CA -0.978 52.334 53.050 0.437 0.000 0.824 47 N CB 1.685 40.385 38.487 0.356 0.000 1.395 47 N HN 0.603 nan 8.380 nan 0.000 0.526 48 W N 0.724 122.172 121.300 0.247 0.000 2.475 48 W HA 0.676 5.335 4.660 -0.001 0.000 0.320 48 W C -1.853 174.691 176.519 0.042 0.000 1.022 48 W CA -0.532 56.903 57.345 0.150 0.000 1.240 48 W CB 1.010 30.468 29.460 -0.003 0.000 1.328 48 W HN 0.325 nan 8.180 nan 0.000 0.439 49 V N 7.611 127.214 119.914 -0.519 0.000 2.656 49 V HA 0.492 4.611 4.120 -0.001 0.000 0.307 49 V C -1.058 174.320 176.094 -1.194 0.000 1.051 49 V CA -1.050 60.857 62.300 -0.655 0.000 0.893 49 V CB 1.553 33.041 31.823 -0.558 0.000 0.999 49 V HN 0.411 nan 8.190 nan 0.000 0.426 50 L N 4.837 125.588 121.223 -0.787 0.000 2.333 50 L HA 0.918 5.257 4.340 -0.001 0.000 0.280 50 L C 0.001 176.733 176.870 -0.231 0.000 1.004 50 L CA 0.525 54.991 54.840 -0.624 0.000 0.820 50 L CB 1.820 43.505 42.059 -0.624 0.000 1.247 50 L HN 0.924 nan 8.230 nan 0.000 0.416 51 S N 1.155 116.861 115.700 0.011 0.000 2.705 51 S HA 0.724 5.193 4.470 -0.001 0.000 0.280 51 S C -0.291 174.466 174.600 0.262 0.000 1.174 51 S CA -0.180 58.122 58.200 0.170 0.000 0.823 51 S CB 1.056 64.407 63.200 0.251 0.000 1.162 51 S HN 0.862 nan 8.310 nan 0.000 0.487 52 T N -1.192 113.475 114.554 0.189 0.000 2.856 52 T HA 0.551 4.900 4.350 -0.001 0.000 0.306 52 T C 1.629 176.330 174.700 0.002 0.000 1.062 52 T CA -0.178 61.926 62.100 0.006 0.000 1.083 52 T CB 0.366 69.171 68.868 -0.104 0.000 0.984 52 T HN 1.317 nan 8.240 nan 0.000 0.542 53 A N 1.653 124.427 122.820 -0.076 0.000 1.940 53 A HA 0.134 4.453 4.320 -0.001 0.000 0.219 53 A C 2.632 180.173 177.584 -0.072 0.000 1.176 53 A CA 1.771 53.772 52.037 -0.061 0.000 0.631 53 A CB -1.479 17.471 19.000 -0.084 0.000 0.814 53 A HN 1.274 nan 8.150 nan 0.000 0.446 54 A N -0.690 122.085 122.820 -0.075 0.000 2.015 54 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 54 A C 1.568 179.119 177.584 -0.055 0.000 1.163 54 A CA 1.680 53.678 52.037 -0.064 0.000 0.646 54 A CB -0.301 18.663 19.000 -0.060 0.000 0.806 54 A HN 0.418 nan 8.150 nan 0.000 0.448 55 D N -1.282 119.097 120.400 -0.035 0.000 2.354 55 D HA 0.030 4.670 4.640 -0.001 0.000 0.209 55 D C 1.686 177.958 176.300 -0.046 0.000 1.015 55 D CA 0.376 54.366 54.000 -0.018 0.000 0.867 55 D CB -0.093 40.725 40.800 0.029 0.000 0.933 55 D HN 0.541 nan 8.370 nan 0.000 0.520 56 M N 0.401 119.934 119.600 -0.111 0.000 2.073 56 M HA -0.315 4.165 4.480 -0.001 0.000 0.258 56 M C 2.096 178.168 176.300 -0.380 0.000 1.070 56 M CA 1.711 56.795 55.300 -0.361 0.000 1.103 56 M CB 0.127 32.423 32.600 -0.507 0.000 1.321 56 M HN -0.181 nan 8.290 nan 0.000 0.405 57 Q N 0.124 119.776 119.800 -0.247 0.000 2.096 57 Q HA -0.089 4.251 4.340 -0.001 0.000 0.204 57 Q C 1.862 177.784 176.000 -0.131 0.000 0.982 57 Q CA 2.384 58.073 55.803 -0.190 0.000 0.850 57 Q CB -0.946 27.713 28.738 -0.132 0.000 0.901 57 Q HN 0.679 nan 8.270 nan 0.000 0.422 58 G N -0.810 107.935 108.800 -0.091 0.000 2.408 58 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 58 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 58 G C 1.440 176.321 174.900 -0.031 0.000 1.150 58 G CA 0.903 45.972 45.100 -0.050 0.000 0.776 58 G HN 0.304 nan 8.290 nan 0.000 0.542 59 V N 0.464 120.366 119.914 -0.020 0.000 2.295 59 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 59 V C 3.011 179.129 176.094 0.039 0.000 1.049 59 V CA 1.460 63.789 62.300 0.049 0.000 1.024 59 V CB -0.338 31.596 31.823 0.185 0.000 0.648 59 V HN 0.243 nan 8.190 nan 0.000 0.447 60 V N -0.256 119.627 119.914 -0.052 0.000 2.295 60 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 60 V C 2.583 178.656 176.094 -0.035 0.000 1.049 60 V CA 2.672 64.942 62.300 -0.049 0.000 1.024 60 V CB -0.937 30.782 31.823 -0.172 0.000 0.648 60 V HN 0.606 nan 8.190 nan 0.000 0.447 61 T N -0.367 114.156 114.554 -0.051 0.000 2.652 61 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 61 T C 1.667 176.359 174.700 -0.015 0.000 1.039 61 T CA 1.790 63.867 62.100 -0.038 0.000 1.153 61 T CB -0.396 68.447 68.868 -0.042 0.000 0.863 61 T HN 0.454 nan 8.240 nan 0.000 0.428 62 D N 0.576 120.973 120.400 -0.005 0.000 2.219 62 D HA 0.006 4.646 4.640 -0.001 0.000 0.205 62 D C 2.280 178.596 176.300 0.026 0.000 0.970 62 D CA 0.934 54.938 54.000 0.007 0.000 0.851 62 D CB -0.602 40.202 40.800 0.007 0.000 0.943 62 D HN 0.489 nan 8.370 nan 0.000 0.488 63 G N 0.777 109.603 108.800 0.044 0.000 2.403 63 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 63 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 63 G C 1.542 176.528 174.900 0.142 0.000 1.154 63 G CA 0.475 45.627 45.100 0.087 0.000 0.784 63 G HN 0.212 nan 8.290 nan 0.000 0.538 64 M N 1.107 120.744 119.600 0.062 0.000 2.144 64 M HA -0.030 4.449 4.480 -0.001 0.000 0.260 64 M C 2.464 178.821 176.300 0.095 0.000 1.067 64 M CA 1.888 57.199 55.300 0.017 0.000 1.095 64 M CB -0.064 32.495 32.600 -0.067 0.000 1.365 64 M HN 0.249 nan 8.290 nan 0.000 0.406 65 A N -1.132 121.720 122.820 0.054 0.000 2.208 65 A HA 0.050 4.369 4.320 -0.001 0.000 0.209 65 A C 1.896 179.496 177.584 0.026 0.000 1.161 65 A CA 1.109 53.166 52.037 0.034 0.000 0.782 65 A CB -0.381 18.624 19.000 0.010 0.000 0.816 65 A HN 0.580 nan 8.150 nan 0.000 0.477 66 S N -0.788 114.934 115.700 0.037 0.000 2.501 66 S HA 0.407 4.877 4.470 -0.001 0.000 0.220 66 S C 1.016 175.546 174.600 -0.117 0.000 0.997 66 S CA 0.696 58.881 58.200 -0.025 0.000 0.919 66 S CB -0.162 63.027 63.200 -0.019 0.000 0.778 66 S HN 1.630 nan 8.310 nan 0.000 0.523 67 G N 1.080 109.767 108.800 -0.188 0.000 2.705 67 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.686 67 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.686 67 G C 0.038 174.375 174.900 -0.938 0.000 1.285 67 G CA -0.283 44.564 45.100 -0.422 0.000 0.800 67 G HN 0.257 nan 8.290 nan 0.000 0.611 68 L N 0.700 121.357 121.223 -0.944 0.000 2.083 68 L HA 0.020 4.359 4.340 -0.001 0.000 0.209 68 L C 2.668 179.318 176.870 -0.367 0.000 1.083 68 L CA 3.041 57.418 54.840 -0.772 0.000 0.752 68 L CB -0.512 41.390 42.059 -0.261 0.000 0.899 68 L HN 0.825 nan 8.230 nan 0.000 0.433 69 D N -0.958 119.291 120.400 -0.253 0.000 2.263 69 D HA -0.214 4.426 4.640 -0.001 0.000 0.208 69 D C 1.045 177.271 176.300 -0.124 0.000 0.971 69 D CA 1.064 54.981 54.000 -0.138 0.000 0.867 69 D CB -0.335 40.409 40.800 -0.093 0.000 0.929 69 D HN 0.403 nan 8.370 nan 0.000 0.492 70 K N 0.339 120.632 120.400 -0.178 0.000 2.498 70 K HA 0.058 4.377 4.320 -0.001 0.000 0.207 70 K C -0.427 176.112 176.600 -0.101 0.000 1.033 70 K CA -0.279 55.941 56.287 -0.111 0.000 1.138 70 K CB 0.654 33.097 32.500 -0.095 0.000 0.860 70 K HN -0.138 nan 8.250 nan 0.000 0.490 71 D N 0.492 120.810 120.400 -0.136 0.000 2.870 71 D HA -0.203 4.436 4.640 -0.001 0.000 0.228 71 D C -0.800 175.535 176.300 0.059 0.000 1.147 71 D CA 0.702 54.691 54.000 -0.019 0.000 0.757 71 D CB -1.749 39.099 40.800 0.081 0.000 1.091 71 D HN 0.321 nan 8.370 nan 0.000 0.429 72 Y N -2.515 117.778 120.300 -0.011 0.000 3.305 72 Y HA -0.265 4.284 4.550 -0.001 0.000 0.212 72 Y C 0.405 176.294 175.900 -0.018 0.000 1.248 72 Y CA 0.640 58.717 58.100 -0.038 0.000 1.359 72 Y CB -1.458 36.962 38.460 -0.068 0.000 1.407 72 Y HN 0.374 nan 8.280 nan 0.000 0.572 73 L N 0.204 121.458 121.223 0.051 0.000 2.470 73 L HA 0.322 4.662 4.340 -0.001 0.000 0.268 73 L C 0.085 176.936 176.870 -0.032 0.000 0.964 73 L CA -1.076 53.760 54.840 -0.007 0.000 0.839 73 L CB 2.105 44.091 42.059 -0.123 0.000 1.276 73 L HN 0.053 nan 8.230 nan 0.000 0.403 74 K N 4.667 125.057 120.400 -0.017 0.000 2.416 74 K HA 0.232 4.551 4.320 -0.001 0.000 0.283 74 K C -2.305 174.278 176.600 -0.028 0.000 1.037 74 K CA -1.118 55.160 56.287 -0.016 0.000 0.995 74 K CB 0.742 33.240 32.500 -0.002 0.000 0.938 74 K HN 0.151 nan 8.250 nan 0.000 0.475 75 P HA 0.009 nan 4.420 nan 0.000 0.268 75 P C -1.062 176.242 177.300 0.005 0.000 1.204 75 P CA 0.233 63.329 63.100 -0.007 0.000 0.768 75 P CB 0.465 32.166 31.700 0.001 0.000 0.842 76 D N -0.781 119.631 120.400 0.020 0.000 2.911 76 D HA -0.176 4.463 4.640 -0.001 0.000 0.227 76 D C -0.032 176.282 176.300 0.024 0.000 1.164 76 D CA 1.031 55.049 54.000 0.031 0.000 0.782 76 D CB -1.258 39.559 40.800 0.027 0.000 1.094 76 D HN 0.466 nan 8.370 nan 0.000 0.425 77 D N 0.480 120.888 120.400 0.012 0.000 2.451 77 D HA 0.032 4.672 4.640 -0.001 0.000 0.254 77 D C 1.289 177.606 176.300 0.029 0.000 1.204 77 D CA 0.711 54.720 54.000 0.015 0.000 0.896 77 D CB 0.704 41.507 40.800 0.005 0.000 1.136 77 D HN 0.183 nan 8.370 nan 0.000 0.499 78 S N 3.783 119.500 115.700 0.029 0.000 2.507 78 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 78 S C 1.504 176.128 174.600 0.039 0.000 0.988 78 S CA 0.425 58.646 58.200 0.034 0.000 0.944 78 S CB 0.057 63.274 63.200 0.029 0.000 0.762 78 S HN 0.518 nan 8.310 nan 0.000 0.526 79 R N 0.521 121.045 120.500 0.041 0.000 2.276 79 R HA 0.252 4.591 4.340 -0.001 0.000 0.196 79 R C -0.280 176.057 176.300 0.061 0.000 0.961 79 R CA 0.111 56.242 56.100 0.052 0.000 1.024 79 R CB 0.009 30.340 30.300 0.052 0.000 0.940 79 R HN 0.265 nan 8.270 nan 0.000 0.480 80 V N 1.978 121.923 119.914 0.051 0.000 2.408 80 V HA 0.063 4.182 4.120 -0.001 0.000 0.267 80 V C 1.321 177.437 176.094 0.036 0.000 1.047 80 V CA 0.131 62.456 62.300 0.040 0.000 0.937 80 V CB 1.144 32.986 31.823 0.031 0.000 0.999 80 V HN 0.187 nan 8.190 nan 0.000 0.472 81 I N 3.721 124.279 120.570 -0.019 0.000 2.480 81 I HA 0.227 4.397 4.170 -0.001 0.000 0.251 81 I C 1.066 177.142 176.117 -0.067 0.000 1.124 81 I CA 1.145 62.405 61.300 -0.067 0.000 1.444 81 I CB 0.141 38.039 38.000 -0.170 0.000 1.098 81 I HN 0.706 nan 8.210 nan 0.000 0.428 82 A N -0.250 122.531 122.820 -0.066 0.000 2.605 82 A HA 0.690 5.009 4.320 -0.001 0.000 0.294 82 A C -1.403 176.289 177.584 0.180 0.000 1.062 82 A CA -0.459 51.611 52.037 0.055 0.000 0.682 82 A CB 0.865 19.875 19.000 0.016 0.000 1.278 82 A HN 0.457 nan 8.150 nan 0.000 0.410 83 H N -1.533 117.620 119.070 0.138 0.000 3.064 83 H HA 0.770 5.326 4.556 -0.001 0.000 0.352 83 H C -0.171 175.281 175.328 0.206 0.000 1.260 83 H CA -0.155 55.996 56.048 0.173 0.000 1.160 83 H CB 0.923 30.733 29.762 0.081 0.000 1.879 83 H HN 0.890 nan 8.280 nan 0.000 0.544 84 T N -1.029 113.698 114.554 0.288 0.000 2.810 84 T HA 0.347 4.696 4.350 -0.001 0.000 0.277 84 T C 0.282 175.166 174.700 0.306 0.000 0.973 84 T CA -0.863 61.351 62.100 0.190 0.000 0.949 84 T CB 0.940 69.942 68.868 0.224 0.000 1.075 84 T HN 0.901 nan 8.240 nan 0.000 0.537 85 K N -0.263 120.267 120.400 0.216 0.000 2.102 85 K HA 0.513 4.832 4.320 -0.001 0.000 0.244 85 K C -0.552 176.196 176.600 0.245 0.000 1.021 85 K CA -1.012 55.415 56.287 0.232 0.000 0.913 85 K CB 0.347 32.938 32.500 0.152 0.000 1.062 85 K HN 0.436 nan 8.250 nan 0.000 0.485 86 L N 2.676 124.037 121.223 0.231 0.000 2.319 86 L HA 0.336 4.675 4.340 -0.001 0.000 0.280 86 L C -0.461 176.535 176.870 0.210 0.000 1.099 86 L CA -0.133 54.861 54.840 0.257 0.000 0.828 86 L CB 0.396 42.620 42.059 0.275 0.000 1.150 86 L HN 0.695 nan 8.230 nan 0.000 0.442 87 I N 1.638 122.346 120.570 0.230 0.000 2.740 87 I HA 0.923 5.093 4.170 -0.001 0.000 0.303 87 I C 0.247 176.467 176.117 0.172 0.000 1.044 87 I CA -0.672 60.739 61.300 0.184 0.000 1.064 87 I CB 1.921 40.038 38.000 0.195 0.000 1.249 87 I HN 0.588 nan 8.210 nan 0.000 0.433 88 G N 1.879 110.698 108.800 0.033 0.000 2.613 88 G HA2 0.514 4.473 3.960 -0.001 0.000 0.303 88 G HA3 0.514 4.473 3.960 -0.001 0.000 0.303 88 G C -0.489 174.139 174.900 -0.453 0.000 1.312 88 G CA -0.611 44.374 45.100 -0.192 0.000 1.036 88 G HN 0.919 nan 8.290 nan 0.000 0.513 89 S N -1.399 113.819 115.700 -0.802 0.000 2.560 89 S HA 0.403 4.872 4.470 -0.001 0.000 0.284 89 S C 1.408 175.884 174.600 -0.207 0.000 1.327 89 S CA 0.615 58.427 58.200 -0.646 0.000 1.055 89 S CB 0.910 63.847 63.200 -0.438 0.000 0.868 89 S HN 2.434 nan 8.310 nan 0.000 0.506 90 G N 1.469 110.227 108.800 -0.070 0.000 2.179 90 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 90 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 90 G C -0.197 174.707 174.900 0.006 0.000 0.977 90 G CA 0.423 45.513 45.100 -0.016 0.000 0.641 90 G HN 0.817 nan 8.290 nan 0.000 0.533 91 E N -0.148 120.064 120.200 0.020 0.000 2.232 91 E HA 0.749 5.099 4.350 -0.001 0.000 0.265 91 E C -0.012 176.636 176.600 0.080 0.000 1.001 91 E CA -0.642 55.785 56.400 0.045 0.000 0.870 91 E CB 1.219 30.945 29.700 0.044 0.000 1.175 91 E HN 0.238 nan 8.360 nan 0.000 0.407 92 K N 0.784 121.221 120.400 0.062 0.000 2.502 92 K HA 0.423 4.742 4.320 -0.001 0.000 0.257 92 K C -1.558 175.070 176.600 0.048 0.000 0.938 92 K CA -0.783 55.538 56.287 0.056 0.000 0.819 92 K CB 2.111 34.626 32.500 0.026 0.000 1.333 92 K HN 0.382 nan 8.250 nan 0.000 0.434 93 D N -0.322 120.102 120.400 0.041 0.000 2.599 93 D HA 0.482 5.121 4.640 -0.001 0.000 0.252 93 D C -1.542 174.749 176.300 -0.015 0.000 1.232 93 D CA -0.204 53.812 54.000 0.027 0.000 0.819 93 D CB 2.228 43.068 40.800 0.067 0.000 1.401 93 D HN 0.338 nan 8.370 nan 0.000 0.429 94 S N -0.038 115.640 115.700 -0.037 0.000 2.569 94 S HA 0.747 5.216 4.470 -0.001 0.000 0.280 94 S C -1.520 173.036 174.600 -0.073 0.000 1.111 94 S CA -0.709 57.439 58.200 -0.087 0.000 0.887 94 S CB 1.941 65.079 63.200 -0.105 0.000 1.095 94 S HN 0.405 nan 8.310 nan 0.000 0.476 95 V N 1.962 121.817 119.914 -0.098 0.000 2.841 95 V HA 0.772 4.891 4.120 -0.001 0.000 0.310 95 V C -1.176 174.891 176.094 -0.044 0.000 1.090 95 V CA -0.076 62.202 62.300 -0.036 0.000 0.930 95 V CB 2.321 34.173 31.823 0.048 0.000 1.014 95 V HN 0.924 nan 8.190 nan 0.000 0.425 96 T N 7.278 121.826 114.554 -0.010 0.000 2.824 96 T HA 0.755 5.104 4.350 -0.001 0.000 0.282 96 T C -0.962 173.781 174.700 0.072 0.000 0.993 96 T CA -0.122 61.941 62.100 -0.062 0.000 0.967 96 T CB 1.020 69.824 68.868 -0.107 0.000 0.960 96 T HN 0.721 nan 8.240 nan 0.000 0.441 97 F N -0.366 119.599 119.950 0.026 0.000 2.613 97 F HA 0.663 5.190 4.527 -0.001 0.000 0.314 97 F C -0.697 175.130 175.800 0.045 0.000 1.075 97 F CA -1.392 56.634 58.000 0.043 0.000 0.945 97 F CB 1.045 40.089 39.000 0.073 0.000 1.310 97 F HN 0.235 nan 8.300 nan 0.000 0.467 98 D N 2.165 122.690 120.400 0.209 0.000 2.343 98 D HA 0.144 4.784 4.640 -0.001 0.000 0.255 98 D C 1.246 177.650 176.300 0.174 0.000 1.187 98 D CA 0.028 54.094 54.000 0.111 0.000 0.875 98 D CB 2.380 43.236 40.800 0.095 0.000 1.136 98 D HN 0.490 nan 8.370 nan 0.000 0.469 99 V N 4.833 124.786 119.914 0.064 0.000 2.343 99 V HA -0.184 3.935 4.120 -0.001 0.000 0.247 99 V C -0.822 175.321 176.094 0.081 0.000 1.051 99 V CA 1.490 63.834 62.300 0.073 0.000 1.036 99 V CB -1.106 30.717 31.823 0.000 0.000 0.654 99 V HN 0.504 nan 8.190 nan 0.000 0.451 100 P HA -0.123 nan 4.420 nan 0.000 0.229 100 P C 1.317 178.653 177.300 0.062 0.000 1.150 100 P CA 1.088 64.220 63.100 0.053 0.000 0.765 100 P CB -0.114 31.612 31.700 0.043 0.000 0.783 101 K N -1.083 119.365 120.400 0.080 0.000 2.365 101 K HA 0.035 4.354 4.320 -0.001 0.000 0.199 101 K C 0.648 177.265 176.600 0.030 0.000 1.045 101 K CA 0.394 56.718 56.287 0.063 0.000 0.962 101 K CB -0.126 32.419 32.500 0.076 0.000 0.759 101 K HN 0.255 nan 8.250 nan 0.000 0.469 102 L N 1.310 122.536 121.223 0.005 0.000 2.343 102 L HA 0.269 4.608 4.340 -0.001 0.000 0.275 102 L C -0.196 176.731 176.870 0.094 0.000 1.056 102 L CA -0.706 54.098 54.840 -0.060 0.000 0.804 102 L CB 1.325 43.265 42.059 -0.199 0.000 1.203 102 L HN -0.127 nan 8.230 nan 0.000 0.440 103 K N 1.831 122.378 120.400 0.244 0.000 2.206 103 K HA 0.263 4.582 4.320 -0.001 0.000 0.264 103 K C -0.526 176.188 176.600 0.190 0.000 0.967 103 K CA -0.700 55.698 56.287 0.184 0.000 0.844 103 K CB 2.095 34.688 32.500 0.155 0.000 1.099 103 K HN 0.492 nan 8.250 nan 0.000 0.441 104 E N 0.942 121.210 120.200 0.112 0.000 2.414 104 E HA -0.011 4.338 4.350 -0.001 0.000 0.263 104 E C 0.598 177.242 176.600 0.073 0.000 1.000 104 E CA 0.948 57.401 56.400 0.088 0.000 0.914 104 E CB 0.263 29.997 29.700 0.056 0.000 0.948 104 E HN 0.804 nan 8.360 nan 0.000 0.444 105 G N 3.327 112.164 108.800 0.062 0.000 2.195 105 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.246 105 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.246 105 G C 0.162 175.058 174.900 -0.006 0.000 0.984 105 G CA 0.438 45.554 45.100 0.027 0.000 0.633 105 G HN 0.620 nan 8.290 nan 0.000 0.525 106 E N 0.676 120.868 120.200 -0.014 0.000 2.283 106 E HA 0.605 4.954 4.350 -0.001 0.000 0.271 106 E C 0.084 176.522 176.600 -0.270 0.000 1.031 106 E CA -0.606 55.686 56.400 -0.181 0.000 0.868 106 E CB 0.679 30.218 29.700 -0.268 0.000 1.094 106 E HN 0.160 nan 8.360 nan 0.000 0.401 107 Q N 3.088 122.685 119.800 -0.339 0.000 2.303 107 Q HA 0.214 4.553 4.340 -0.001 0.000 0.257 107 Q C -1.346 174.415 176.000 -0.398 0.000 0.941 107 Q CA -0.436 55.230 55.803 -0.230 0.000 0.931 107 Q CB 0.542 29.206 28.738 -0.125 0.000 1.215 107 Q HN 0.578 nan 8.270 nan 0.000 0.437 108 Y N 1.828 122.140 120.300 0.019 0.000 2.528 108 Y HA 0.507 5.057 4.550 -0.001 0.000 0.335 108 Y C 0.375 176.293 175.900 0.030 0.000 1.093 108 Y CA -0.807 57.307 58.100 0.022 0.000 1.134 108 Y CB 1.507 39.978 38.460 0.018 0.000 1.253 108 Y HN 0.393 nan 8.280 nan 0.000 0.478 109 M N 3.266 122.985 119.600 0.197 0.000 2.457 109 M HA 0.379 4.858 4.480 -0.001 0.000 0.300 109 M C -1.196 175.167 176.300 0.106 0.000 1.141 109 M CA -0.895 54.476 55.300 0.119 0.000 0.901 109 M CB 1.720 34.399 32.600 0.131 0.000 1.687 109 M HN 0.641 nan 8.290 nan 0.000 0.449 110 F N 1.572 121.473 119.950 -0.083 0.000 2.492 110 F HA 0.976 5.502 4.527 -0.001 0.000 0.327 110 F C -1.060 174.646 175.800 -0.157 0.000 1.079 110 F CA -1.073 56.579 58.000 -0.581 0.000 0.967 110 F CB 1.209 39.598 39.000 -1.018 0.000 1.169 110 F HN 0.518 nan 8.300 nan 0.000 0.472 111 F N 0.068 120.006 119.950 -0.020 0.000 2.773 111 F HA 0.556 5.082 4.527 -0.001 0.000 0.314 111 F C -1.481 174.498 175.800 0.298 0.000 1.160 111 F CA -1.943 56.169 58.000 0.187 0.000 0.920 111 F CB 0.388 39.402 39.000 0.023 0.000 1.323 111 F HN 0.846 nan 8.300 nan 0.000 0.457 112 C N 1.558 121.154 119.300 0.494 0.000 2.350 112 C HA 0.630 5.089 4.460 -0.001 0.000 0.348 112 C C 1.409 176.633 174.990 0.390 0.000 1.260 112 C CA 0.634 59.886 59.018 0.390 0.000 1.966 112 C CB 0.495 28.390 27.740 0.258 0.000 2.380 112 C HN 1.036 nan 8.230 nan 0.000 0.535 113 T N 2.146 116.900 114.554 0.334 0.000 3.086 113 T HA 0.166 4.515 4.350 -0.001 0.000 0.250 113 T C 0.295 175.024 174.700 0.049 0.000 1.074 113 T CA -0.212 62.028 62.100 0.234 0.000 0.988 113 T CB -0.350 68.663 68.868 0.243 0.000 0.988 113 T HN 0.635 nan 8.240 nan 0.000 0.530 114 F N 3.884 123.751 119.950 -0.139 0.000 2.607 114 F HA 0.285 4.811 4.527 -0.001 0.000 0.374 114 F C -2.208 173.210 175.800 -0.637 0.000 1.104 114 F CA -2.273 55.385 58.000 -0.570 0.000 1.296 114 F CB 0.400 38.949 39.000 -0.751 0.000 1.085 114 F HN -0.025 nan 8.300 nan 0.000 0.584 115 P HA 0.065 nan 4.420 nan 0.000 0.258 115 P C 0.482 177.733 177.300 -0.082 0.000 1.172 115 P CA 1.761 64.566 63.100 -0.492 0.000 0.762 115 P CB 0.178 31.505 31.700 -0.622 0.000 0.764 116 G N 2.597 111.397 108.800 0.001 0.000 2.253 116 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.251 116 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.251 116 G C 1.148 176.183 174.900 0.226 0.000 0.998 116 G CA 0.293 45.462 45.100 0.115 0.000 0.621 116 G HN 0.662 nan 8.290 nan 0.000 0.524 117 H N 1.098 120.216 119.070 0.080 0.000 2.423 117 H HA -0.038 4.517 4.556 -0.001 0.000 0.297 117 H C 2.914 178.237 175.328 -0.008 0.000 1.075 117 H CA 1.380 57.455 56.048 0.044 0.000 1.342 117 H CB 0.107 29.929 29.762 0.099 0.000 1.395 117 H HN 0.664 nan 8.280 nan 0.000 0.530 118 S N 0.856 116.642 115.700 0.143 0.000 2.469 118 S HA -0.087 4.382 4.470 -0.001 0.000 0.238 118 S C 2.300 176.901 174.600 0.000 0.000 0.998 118 S CA 0.529 58.766 58.200 0.061 0.000 0.957 118 S CB -0.161 63.034 63.200 -0.008 0.000 0.764 118 S HN 0.437 nan 8.310 nan 0.000 0.514 119 A N 1.786 124.608 122.820 0.003 0.000 1.940 119 A HA 0.074 4.394 4.320 -0.001 0.000 0.219 119 A C 2.204 179.770 177.584 -0.030 0.000 1.176 119 A CA 1.652 53.677 52.037 -0.019 0.000 0.631 119 A CB -0.504 18.491 19.000 -0.010 0.000 0.814 119 A HN 0.608 nan 8.150 nan 0.000 0.446 120 L N -2.502 118.695 121.223 -0.042 0.000 2.653 120 L HA 0.261 4.601 4.340 -0.001 0.000 0.230 120 L C 0.695 177.526 176.870 -0.065 0.000 1.055 120 L CA -0.067 54.738 54.840 -0.059 0.000 0.880 120 L CB -0.031 41.975 42.059 -0.088 0.000 1.195 120 L HN 0.234 nan 8.230 nan 0.000 0.492 121 M N 3.004 122.540 119.600 -0.106 0.000 3.213 121 M HA 0.196 4.675 4.480 -0.001 0.000 0.275 121 M C -0.484 175.896 176.300 0.134 0.000 1.424 121 M CA 0.452 55.639 55.300 -0.188 0.000 1.561 121 M CB -0.368 31.893 32.600 -0.565 0.000 1.109 121 M HN 0.112 nan 8.290 nan 0.000 0.552 122 K N 0.270 120.767 120.400 0.160 0.000 2.551 122 K HA 0.917 5.236 4.320 -0.001 0.000 0.269 122 K C -1.020 175.431 176.600 -0.248 0.000 0.949 122 K CA -1.010 55.282 56.287 0.008 0.000 0.849 122 K CB 2.275 34.767 32.500 -0.014 0.000 1.411 122 K HN 0.378 nan 8.250 nan 0.000 0.432 123 G N 0.342 108.672 108.800 -0.784 0.000 2.623 123 G HA2 0.527 4.486 3.960 -0.001 0.000 0.290 123 G HA3 0.527 4.486 3.960 -0.001 0.000 0.290 123 G C -1.278 173.209 174.900 -0.688 0.000 1.437 123 G CA -0.603 43.994 45.100 -0.839 0.000 0.798 123 G HN 0.799 nan 8.290 nan 0.000 0.488 124 T N -1.832 112.613 114.554 -0.182 0.000 2.943 124 T HA 0.770 5.119 4.350 -0.001 0.000 0.284 124 T C -0.461 174.392 174.700 0.254 0.000 1.015 124 T CA -0.722 61.395 62.100 0.029 0.000 1.042 124 T CB 1.906 70.800 68.868 0.044 0.000 1.055 124 T HN 0.962 nan 8.240 nan 0.000 0.500 125 L N 2.092 123.477 121.223 0.270 0.000 2.436 125 L HA 0.744 5.083 4.340 -0.001 0.000 0.268 125 L C -0.678 176.336 176.870 0.240 0.000 0.974 125 L CA -0.357 54.655 54.840 0.287 0.000 0.826 125 L CB 2.181 44.442 42.059 0.337 0.000 1.291 125 L HN 1.195 nan 8.230 nan 0.000 0.406 126 T N 1.840 116.489 114.554 0.158 0.000 2.903 126 T HA 0.570 4.919 4.350 -0.001 0.000 0.299 126 T C -1.139 173.609 174.700 0.080 0.000 1.093 126 T CA -0.729 61.463 62.100 0.155 0.000 1.002 126 T CB 1.778 70.711 68.868 0.110 0.000 1.127 126 T HN 0.513 nan 8.240 nan 0.000 0.488 127 L N 1.843 123.123 121.223 0.096 0.000 2.282 127 L HA 0.705 5.044 4.340 -0.001 0.000 0.288 127 L C -0.282 176.611 176.870 0.039 0.000 1.033 127 L CA 0.017 54.880 54.840 0.039 0.000 0.807 127 L CB 0.610 42.700 42.059 0.052 0.000 1.209 127 L HN 0.785 nan 8.230 nan 0.000 0.423 128 K N 0.000 120.410 120.400 0.017 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.299 56.287 0.020 0.000 0.838 128 K CB 0.000 32.512 32.500 0.020 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543