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 2itk_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 0.000 176.924 176.870 0.089 0.000 1.165 7 L CA 0.000 54.863 54.840 0.038 0.000 0.813 7 L CB 0.000 42.128 42.059 0.115 0.000 0.961 8 P HA 0.216 nan 4.420 nan 0.000 0.270 8 P C -2.600 174.860 177.300 0.266 0.000 1.227 8 P CA -0.902 62.304 63.100 0.178 0.000 0.788 8 P CB -0.329 31.487 31.700 0.193 0.000 0.926 9 P HA 0.043 nan 4.420 nan 0.000 0.258 9 P C 0.936 178.180 177.300 -0.093 0.000 1.172 9 P CA 1.709 64.835 63.100 0.043 0.000 0.762 9 P CB -0.166 31.544 31.700 0.016 0.000 0.764 10 G N 1.398 110.088 108.800 -0.183 0.000 2.234 10 G HA2 -0.219 3.742 3.960 0.002 0.000 0.235 10 G HA3 -0.219 3.742 3.960 0.002 0.000 0.235 10 G C -0.335 174.292 174.900 -0.454 0.000 0.997 10 G CA -0.699 44.050 45.100 -0.586 0.000 0.623 10 G HN 0.399 nan 8.290 nan 0.000 0.514 11 W N 2.333 123.569 121.300 -0.107 0.000 2.272 11 W HA 0.590 5.252 4.660 0.002 0.000 0.318 11 W C 0.702 177.272 176.519 0.084 0.000 1.255 11 W CA 0.145 57.476 57.345 -0.023 0.000 1.200 11 W CB 0.732 30.189 29.460 -0.004 0.000 1.170 11 W HN 0.438 nan 8.180 nan 0.000 0.549 12 E N 2.030 122.469 120.200 0.399 0.000 2.367 12 E HA 0.416 4.768 4.350 0.002 0.000 0.273 12 E C -1.431 175.318 176.600 0.248 0.000 0.903 12 E CA -1.199 55.379 56.400 0.296 0.000 0.764 12 E CB 1.773 31.619 29.700 0.243 0.000 1.252 12 E HN 0.301 nan 8.360 nan 0.000 0.446 13 K N 1.218 121.675 120.400 0.095 0.000 2.205 13 K HA 0.601 4.923 4.320 0.002 0.000 0.279 13 K C -1.123 175.325 176.600 -0.253 0.000 1.027 13 K CA -0.186 56.000 56.287 -0.168 0.000 0.932 13 K CB 1.277 33.701 32.500 -0.127 0.000 1.032 13 K HN 0.604 nan 8.250 nan 0.000 0.466 14 A N 3.121 125.624 122.820 -0.528 0.000 2.524 14 A HA 0.707 5.028 4.320 0.002 0.000 0.286 14 A C -1.692 175.611 177.584 -0.467 0.000 1.203 14 A CA -0.867 50.817 52.037 -0.589 0.000 0.736 14 A CB 1.527 19.942 19.000 -0.976 0.000 1.322 14 A HN 0.655 nan 8.150 nan 0.000 0.424 15 M N 0.978 120.468 119.600 -0.183 0.000 2.142 15 M HA 0.508 4.989 4.480 0.002 0.000 0.299 15 M C -0.131 176.362 176.300 0.322 0.000 0.960 15 M CA -0.684 54.668 55.300 0.086 0.000 0.920 15 M CB 1.352 33.975 32.600 0.039 0.000 1.541 15 M HN 0.790 nan 8.290 nan 0.000 0.429 16 S N 3.961 119.927 115.700 0.442 0.000 2.525 16 S HA 0.206 4.677 4.470 0.002 0.000 0.285 16 S C 1.106 175.819 174.600 0.188 0.000 1.283 16 S CA 0.202 58.600 58.200 0.330 0.000 1.072 16 S CB 0.345 63.793 63.200 0.413 0.000 0.867 16 S HN 0.904 nan 8.310 nan 0.000 0.492 17 R N 2.382 122.955 120.500 0.122 0.000 2.115 17 R HA -0.044 4.298 4.340 0.002 0.000 0.226 17 R C 2.348 178.686 176.300 0.064 0.000 1.100 17 R CA 1.554 57.699 56.100 0.075 0.000 0.980 17 R CB -0.147 30.180 30.300 0.044 0.000 0.875 17 R HN 0.836 nan 8.270 nan 0.000 0.445 18 S N -0.979 114.764 115.700 0.071 0.000 2.458 18 S HA -0.032 4.439 4.470 0.002 0.000 0.223 18 S C 1.792 176.433 174.600 0.069 0.000 1.019 18 S CA 0.767 59.003 58.200 0.060 0.000 0.937 18 S CB 0.435 63.667 63.200 0.052 0.000 0.788 18 S HN 0.262 nan 8.310 nan 0.000 0.511 19 S N -0.351 115.411 115.700 0.104 0.000 2.554 19 S HA 0.510 4.981 4.470 0.002 0.000 0.227 19 S C 1.642 176.286 174.600 0.073 0.000 1.050 19 S CA 0.685 58.932 58.200 0.078 0.000 0.927 19 S CB -0.082 63.162 63.200 0.072 0.000 0.859 19 S HN 1.423 nan 8.310 nan 0.000 0.494 20 G N 1.638 110.505 108.800 0.112 0.000 2.179 20 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 20 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 20 G C 0.110 175.080 174.900 0.116 0.000 0.977 20 G CA 0.370 45.528 45.100 0.097 0.000 0.641 20 G HN 0.787 nan 8.290 nan 0.000 0.533 21 R N 0.474 121.069 120.500 0.160 0.000 2.490 21 R HA 0.551 4.892 4.340 0.002 0.000 0.278 21 R C 1.239 177.749 176.300 0.350 0.000 1.069 21 R CA 0.021 56.222 56.100 0.167 0.000 1.080 21 R CB 0.907 31.195 30.300 -0.019 0.000 1.030 21 R HN 0.698 nan 8.270 nan 0.000 0.491 22 V N 3.088 123.141 119.914 0.233 0.000 2.740 22 V HA 0.294 4.415 4.120 0.002 0.000 0.303 22 V C -0.624 175.657 176.094 0.312 0.000 1.054 22 V CA -0.070 62.319 62.300 0.148 0.000 1.106 22 V CB 0.167 31.981 31.823 -0.015 0.000 0.957 22 V HN 0.822 nan 8.190 nan 0.000 0.486 23 Y N 2.587 122.841 120.300 -0.077 0.000 2.818 23 Y HA 0.843 5.394 4.550 0.003 0.000 0.322 23 Y C -1.582 174.056 175.900 -0.437 0.000 1.323 23 Y CA -2.208 55.810 58.100 -0.136 0.000 1.090 23 Y CB 1.391 39.720 38.460 -0.219 0.000 1.328 23 Y HN 0.556 nan 8.280 nan 0.000 0.482 24 Y N 1.295 121.755 120.300 0.267 0.000 2.409 24 Y HA 0.582 5.133 4.550 0.002 0.000 0.343 24 Y C -1.224 175.031 175.900 0.592 0.000 0.973 24 Y CA -1.033 57.244 58.100 0.295 0.000 1.064 24 Y CB 2.049 40.631 38.460 0.204 0.000 1.207 24 Y HN 0.643 nan 8.280 nan 0.000 0.452 25 F N 3.634 123.838 119.950 0.424 0.000 2.551 25 F HA 0.515 5.043 4.527 0.002 0.000 0.316 25 F C -1.217 174.592 175.800 0.015 0.000 1.089 25 F CA -1.027 57.118 58.000 0.241 0.000 0.915 25 F CB 1.485 40.553 39.000 0.113 0.000 1.186 25 F HN 0.473 nan 8.300 nan 0.000 0.456 26 N N 3.456 121.359 118.700 -1.327 0.000 2.446 26 N HA 0.127 4.869 4.740 0.002 0.000 0.265 26 N C 0.191 174.779 175.510 -1.537 0.000 0.975 26 N CA -0.268 51.881 53.050 -1.501 0.000 0.928 26 N CB 0.825 38.149 38.487 -1.938 0.000 1.160 26 N HN 0.941 nan 8.380 nan 0.000 0.495 27 H N 2.795 121.289 119.070 -0.959 0.000 2.551 27 H HA 0.241 4.799 4.556 0.002 0.000 0.266 27 H C 1.147 176.295 175.328 -0.299 0.000 0.977 27 H CA 0.587 56.309 56.048 -0.543 0.000 1.163 27 H CB 0.208 29.902 29.762 -0.113 0.000 1.381 27 H HN 0.504 nan 8.280 nan 0.000 0.581 28 I N 0.476 120.664 120.570 -0.637 0.000 2.628 28 I HA -0.066 4.105 4.170 0.002 0.000 0.255 28 I C 1.924 177.879 176.117 -0.269 0.000 1.119 28 I CA 1.296 62.379 61.300 -0.361 0.000 1.448 28 I CB 0.032 37.794 38.000 -0.397 0.000 1.133 28 I HN 0.483 nan 8.210 nan 0.000 0.438 29 T N -3.582 110.736 114.554 -0.393 0.000 3.022 29 T HA 0.190 4.541 4.350 0.002 0.000 0.250 29 T C 0.739 175.313 174.700 -0.210 0.000 1.060 29 T CA 0.134 62.065 62.100 -0.283 0.000 1.013 29 T CB -0.344 68.327 68.868 -0.329 0.000 0.982 29 T HN 0.349 nan 8.240 nan 0.000 0.508 30 N N 0.874 119.403 118.700 -0.285 0.000 2.753 30 N HA -0.157 4.584 4.740 0.002 0.000 0.251 30 N C 0.131 175.641 175.510 0.000 0.000 1.097 30 N CA 0.071 53.090 53.050 -0.051 0.000 0.786 30 N CB -1.412 37.186 38.487 0.185 0.000 1.137 30 N HN 0.798 nan 8.380 nan 0.000 0.566 31 A N 0.683 123.371 122.820 -0.220 0.000 2.407 31 A HA 0.605 4.927 4.320 0.002 0.000 0.248 31 A C 0.612 178.258 177.584 0.103 0.000 1.082 31 A CA 0.574 52.576 52.037 -0.058 0.000 0.785 31 A CB 0.537 19.481 19.000 -0.093 0.000 1.020 31 A HN 0.428 nan 8.150 nan 0.000 0.489 32 S N 0.959 116.819 115.700 0.265 0.000 2.546 32 S HA 0.751 5.222 4.470 0.002 0.000 0.274 32 S C -0.970 173.775 174.600 0.242 0.000 1.121 32 S CA -0.705 57.730 58.200 0.391 0.000 0.887 32 S CB 1.606 65.005 63.200 0.332 0.000 1.094 32 S HN 1.218 nan 8.310 nan 0.000 0.474 33 Q N 0.322 120.286 119.800 0.273 0.000 2.578 33 Q HA 0.367 4.709 4.340 0.002 0.000 0.284 33 Q C -1.015 175.066 176.000 0.135 0.000 0.960 33 Q CA -1.145 54.713 55.803 0.091 0.000 0.809 33 Q CB 0.279 29.125 28.738 0.180 0.000 1.462 33 Q HN 0.690 nan 8.270 nan 0.000 0.392 34 W N 0.730 122.181 121.300 0.252 0.000 2.418 34 W HA 0.036 4.697 4.660 0.002 0.000 0.292 34 W C 0.165 176.874 176.519 0.317 0.000 1.213 34 W CA 0.356 57.860 57.345 0.264 0.000 1.283 34 W CB 0.430 29.979 29.460 0.149 0.000 1.119 34 W HN 0.594 nan 8.180 nan 0.000 0.542 35 E N 0.811 121.250 120.200 0.398 0.000 2.338 35 E HA 0.103 4.454 4.350 0.002 0.000 0.272 35 E C 0.057 176.602 176.600 -0.091 0.000 1.029 35 E CA -0.348 56.155 56.400 0.172 0.000 0.872 35 E CB 0.434 30.179 29.700 0.076 0.000 1.015 35 E HN -0.111 nan 8.360 nan 0.000 0.417 36 R N 4.310 124.634 120.500 -0.294 0.000 2.458 36 R HA 0.050 4.391 4.340 0.002 0.000 0.303 36 R C -1.896 173.994 176.300 -0.683 0.000 1.013 36 R CA -1.250 54.329 56.100 -0.868 0.000 1.026 36 R CB 0.155 30.126 30.300 -0.549 0.000 0.948 36 R HN 0.390 nan 8.270 nan 0.000 0.417 37 P HA -0.059 nan 4.420 nan 0.000 0.266 37 P C -0.213 176.777 177.300 -0.516 0.000 1.195 37 P CA 0.046 62.614 63.100 -0.887 0.000 0.768 37 P CB 1.078 31.811 31.700 -1.612 0.000 0.838 52 P HA 0.148 nan 4.420 nan 0.000 0.267 52 P C 0.186 177.613 177.300 0.211 0.000 1.200 52 P CA 0.186 63.354 63.100 0.113 0.000 0.772 52 P CB 1.014 32.737 31.700 0.039 0.000 0.855 53 A N 3.118 126.017 122.820 0.131 0.000 1.930 53 A HA -0.007 4.314 4.320 0.002 0.000 0.215 53 A C 1.108 178.821 177.584 0.215 0.000 1.176 53 A CA 0.954 53.070 52.037 0.132 0.000 0.632 53 A CB -0.025 19.011 19.000 0.061 0.000 0.819 53 A HN 0.587 nan 8.150 nan 0.000 0.445 54 R N -1.122 119.452 120.500 0.124 0.000 2.725 54 R HA 0.531 4.872 4.340 0.002 0.000 0.277 54 R C -1.415 174.734 176.300 -0.252 0.000 0.987 54 R CA -0.322 55.785 56.100 0.011 0.000 0.901 54 R CB 2.280 32.563 30.300 -0.028 0.000 1.207 54 R HN 0.259 nan 8.270 nan 0.000 0.463 55 V N -1.209 118.333 119.914 -0.620 0.000 3.001 55 V HA 0.675 4.796 4.120 0.002 0.000 0.314 55 V C -0.603 175.053 176.094 -0.730 0.000 1.099 55 V CA -1.149 60.707 62.300 -0.741 0.000 0.989 55 V CB 2.283 33.468 31.823 -1.064 0.000 1.040 55 V HN 0.754 nan 8.190 nan 0.000 0.434 56 R N 1.382 121.619 120.500 -0.437 0.000 2.387 56 R HA 0.786 5.128 4.340 0.002 0.000 0.314 56 R C -1.537 174.670 176.300 -0.155 0.000 0.958 56 R CA -0.197 55.752 56.100 -0.252 0.000 0.846 56 R CB 1.435 31.663 30.300 -0.120 0.000 1.147 56 R HN 0.993 nan 8.270 nan 0.000 0.447 57 C N 1.671 121.000 119.300 0.049 0.000 2.802 57 C HA 0.605 5.066 4.460 0.002 0.000 0.307 57 C C -0.293 174.835 174.990 0.230 0.000 1.222 57 C CA -0.544 58.556 59.018 0.137 0.000 1.580 57 C CB 2.338 30.237 27.740 0.265 0.000 2.119 57 C HN 0.857 nan 8.230 nan 0.000 0.479 58 S N 0.951 116.758 115.700 0.179 0.000 2.681 58 S HA 0.805 5.277 4.470 0.002 0.000 0.299 58 S C -0.784 174.135 174.600 0.531 0.000 1.113 58 S CA -0.415 57.990 58.200 0.343 0.000 1.013 58 S CB 1.192 64.593 63.200 0.335 0.000 1.076 58 S HN 0.958 nan 8.310 nan 0.000 0.534 59 H N -0.115 119.271 119.070 0.527 0.000 3.008 59 H HA 0.625 5.182 4.556 0.003 0.000 0.354 59 H C -1.943 173.658 175.328 0.455 0.000 1.252 59 H CA -1.161 55.246 56.048 0.599 0.000 1.117 59 H CB 0.657 30.800 29.762 0.635 0.000 1.857 59 H HN 0.571 nan 8.280 nan 0.000 0.547 60 L N 2.687 124.002 121.223 0.152 0.000 2.343 60 L HA 0.422 4.763 4.340 0.002 0.000 0.278 60 L C -1.584 175.232 176.870 -0.091 0.000 0.996 60 L CA -1.103 53.641 54.840 -0.161 0.000 0.831 60 L CB 1.278 43.205 42.059 -0.220 0.000 1.232 60 L HN 0.520 nan 8.230 nan 0.000 0.413 61 L N 6.101 127.190 121.223 -0.223 0.000 2.307 61 L HA 0.589 4.931 4.340 0.002 0.000 0.284 61 L C -1.083 175.727 176.870 -0.100 0.000 1.023 61 L CA -0.202 54.532 54.840 -0.176 0.000 0.810 61 L CB 1.840 43.801 42.059 -0.163 0.000 1.231 61 L HN 0.346 nan 8.230 nan 0.000 0.423 62 V N 5.754 125.619 119.914 -0.082 0.000 2.334 62 V HA 0.435 4.557 4.120 0.002 0.000 0.281 62 V C 0.248 176.302 176.094 -0.066 0.000 1.016 62 V CA -0.831 61.451 62.300 -0.029 0.000 0.832 62 V CB 1.160 33.007 31.823 0.039 0.000 0.999 62 V HN 0.729 nan 8.190 nan 0.000 0.439 63 K N 3.167 123.511 120.400 -0.093 0.000 2.102 63 K HA 0.606 4.927 4.320 0.002 0.000 0.244 63 K C -0.414 176.132 176.600 -0.090 0.000 1.021 63 K CA -0.486 55.701 56.287 -0.167 0.000 0.913 63 K CB 0.850 33.256 32.500 -0.155 0.000 1.062 63 K HN 0.978 nan 8.250 nan 0.000 0.485 64 H N -3.313 115.747 119.070 -0.017 0.000 2.943 64 H HA 0.177 4.735 4.556 0.002 0.000 0.323 64 H C 0.564 175.892 175.328 -0.000 0.000 1.296 64 H CA -0.653 55.390 56.048 -0.007 0.000 1.155 64 H CB 0.709 30.477 29.762 0.009 0.000 1.882 64 H HN 0.463 nan 8.280 nan 0.000 0.553 65 S N -1.088 114.733 115.700 0.202 0.000 2.442 65 S HA -0.195 4.276 4.470 0.002 0.000 0.236 65 S C 1.067 175.751 174.600 0.140 0.000 1.007 65 S CA 1.458 59.728 58.200 0.117 0.000 0.965 65 S CB -0.436 62.815 63.200 0.085 0.000 0.773 65 S HN 0.689 nan 8.310 nan 0.000 0.504 66 Q N 0.975 120.971 119.800 0.325 0.000 2.319 66 Q HA 0.297 4.639 4.340 0.002 0.000 0.202 66 Q C -0.117 175.951 176.000 0.114 0.000 0.896 66 Q CA -0.234 55.715 55.803 0.243 0.000 0.942 66 Q CB 0.395 29.304 28.738 0.286 0.000 1.083 66 Q HN 0.459 nan 8.270 nan 0.000 0.510 67 S N 0.947 116.558 115.700 -0.149 0.000 2.568 67 S HA -0.037 4.435 4.470 0.002 0.000 0.282 67 S C 1.236 175.794 174.600 -0.070 0.000 1.338 67 S CA -0.173 57.886 58.200 -0.237 0.000 1.045 67 S CB 0.807 63.805 63.200 -0.337 0.000 0.873 67 S HN 0.477 nan 8.310 nan 0.000 0.516 68 R N 1.792 122.269 120.500 -0.038 0.000 2.159 68 R HA 0.004 4.346 4.340 0.002 0.000 0.237 68 R C 0.772 177.063 176.300 -0.015 0.000 1.131 68 R CA 1.271 57.365 56.100 -0.009 0.000 0.982 68 R CB 0.108 30.410 30.300 0.004 0.000 0.868 68 R HN 0.293 nan 8.270 nan 0.000 0.453 69 R N 1.177 121.658 120.500 -0.031 0.000 2.607 69 R HA 0.234 4.575 4.340 0.002 0.000 0.278 69 R C -2.491 173.784 176.300 -0.042 0.000 1.637 69 R CA -2.090 53.995 56.100 -0.025 0.000 1.325 69 R CB 1.856 32.147 30.300 -0.014 0.000 1.211 69 R HN 0.150 nan 8.270 nan 0.000 0.565 70 P HA 0.069 nan 4.420 nan 0.000 0.231 70 P C -0.651 176.625 177.300 -0.039 0.000 1.756 70 P CA 0.307 63.378 63.100 -0.048 0.000 0.990 70 P CB 0.193 31.877 31.700 -0.028 0.000 1.973 71 S N 0.119 115.794 115.700 -0.042 0.000 2.537 71 S HA 0.654 5.125 4.470 0.002 0.000 0.271 71 S C -0.943 173.635 174.600 -0.037 0.000 1.148 71 S CA -0.262 57.917 58.200 -0.035 0.000 0.868 71 S CB 1.361 64.553 63.200 -0.014 0.000 1.115 71 S HN 0.340 nan 8.310 nan 0.000 0.461 72 S N 3.235 118.904 115.700 -0.052 0.000 2.672 72 S HA 0.482 4.954 4.470 0.002 0.000 0.271 72 S C 0.779 175.367 174.600 -0.020 0.000 1.171 72 S CA -0.503 57.673 58.200 -0.040 0.000 0.817 72 S CB 0.120 63.233 63.200 -0.145 0.000 1.150 72 S HN 1.232 nan 8.310 nan 0.000 0.478 73 W N 1.154 122.446 121.300 -0.014 0.000 2.387 73 W HA -0.006 4.655 4.660 0.001 0.000 0.272 73 W C 1.199 177.711 176.519 -0.011 0.000 1.224 73 W CA 0.950 58.286 57.345 -0.014 0.000 1.210 73 W CB -0.841 28.606 29.460 -0.021 0.000 1.125 73 W HN 0.663 nan 8.180 nan 0.000 0.572 74 R N 1.055 121.051 120.500 -0.840 0.000 2.093 74 R HA -0.016 4.325 4.340 0.002 0.000 0.224 74 R C 0.542 176.641 176.300 -0.336 0.000 1.101 74 R CA 1.350 56.947 56.100 -0.840 0.000 0.979 74 R CB -0.120 29.610 30.300 -0.950 0.000 0.877 74 R HN 0.393 nan 8.270 nan 0.000 0.441 75 Q N -0.991 118.670 119.800 -0.232 0.000 2.327 75 Q HA 0.183 4.524 4.340 0.002 0.000 0.265 75 Q C -0.522 175.431 176.000 -0.078 0.000 0.993 75 Q CA -0.472 55.258 55.803 -0.122 0.000 0.885 75 Q CB 1.749 30.420 28.738 -0.112 0.000 1.379 75 Q HN -0.065 nan 8.270 nan 0.000 0.408 76 E N 1.799 121.974 120.200 -0.042 0.000 2.106 76 E HA -0.129 4.222 4.350 0.002 0.000 0.192 76 E C -0.182 176.404 176.600 -0.024 0.000 0.984 76 E CA 1.117 57.504 56.400 -0.022 0.000 0.806 76 E CB 0.449 30.144 29.700 -0.008 0.000 0.750 76 E HN 0.424 nan 8.360 nan 0.000 0.458 77 K N 0.928 121.312 120.400 -0.027 0.000 2.507 77 K HA 0.300 4.621 4.320 0.002 0.000 0.253 77 K C -1.361 175.221 176.600 -0.029 0.000 0.969 77 K CA -0.194 56.079 56.287 -0.022 0.000 0.908 77 K CB 0.743 33.234 32.500 -0.014 0.000 1.127 77 K HN -0.029 nan 8.250 nan 0.000 0.437 78 I N 4.790 125.340 120.570 -0.033 0.000 2.337 78 I HA 0.121 4.292 4.170 0.002 0.000 0.291 78 I C 0.861 176.971 176.117 -0.012 0.000 1.046 78 I CA -0.222 61.058 61.300 -0.034 0.000 1.324 78 I CB 1.435 39.405 38.000 -0.050 0.000 1.409 78 I HN 0.840 nan 8.210 nan 0.000 0.494 79 T N 2.128 116.677 114.554 -0.007 0.000 3.010 79 T HA 0.112 4.463 4.350 0.002 0.000 0.257 79 T C 0.811 175.520 174.700 0.015 0.000 1.020 79 T CA -0.551 61.551 62.100 0.005 0.000 0.938 79 T CB 0.015 68.881 68.868 -0.003 0.000 1.049 79 T HN 0.613 nan 8.240 nan 0.000 0.522 80 R N 2.424 122.933 120.500 0.015 0.000 2.679 80 R HA 0.364 4.705 4.340 0.002 0.000 0.268 80 R C 0.290 176.621 176.300 0.052 0.000 1.044 80 R CA -0.138 55.974 56.100 0.019 0.000 1.105 80 R CB -0.303 30.001 30.300 0.007 0.000 0.989 80 R HN 0.236 nan 8.270 nan 0.000 0.447 81 T N -0.973 113.595 114.554 0.023 0.000 2.828 81 T HA 0.072 4.423 4.350 0.002 0.000 0.290 81 T C 1.081 175.766 174.700 -0.024 0.000 1.019 81 T CA -0.602 61.503 62.100 0.008 0.000 1.031 81 T CB 1.307 70.163 68.868 -0.019 0.000 1.001 81 T HN 0.817 nan 8.240 nan 0.000 0.531 82 K N 0.400 120.698 120.400 -0.169 0.000 2.074 82 K HA -0.211 4.110 4.320 0.002 0.000 0.209 82 K C 1.970 178.498 176.600 -0.121 0.000 1.048 82 K CA 1.959 58.013 56.287 -0.388 0.000 0.926 82 K CB -0.234 31.937 32.500 -0.548 0.000 0.713 82 K HN 0.704 nan 8.250 nan 0.000 0.444 83 E N 0.846 121.003 120.200 -0.071 0.000 2.085 83 E HA -0.187 4.165 4.350 0.002 0.000 0.194 83 E C 1.842 178.425 176.600 -0.030 0.000 0.994 83 E CA 1.666 58.048 56.400 -0.030 0.000 0.801 83 E CB -0.063 29.619 29.700 -0.030 0.000 0.743 83 E HN 0.425 nan 8.360 nan 0.000 0.453 84 E N 0.103 120.283 120.200 -0.035 0.000 2.106 84 E HA -0.128 4.223 4.350 0.002 0.000 0.192 84 E C 2.036 178.606 176.600 -0.050 0.000 0.984 84 E CA 0.896 57.270 56.400 -0.043 0.000 0.806 84 E CB -0.156 29.522 29.700 -0.035 0.000 0.750 84 E HN 0.286 nan 8.360 nan 0.000 0.458 85 A N 1.125 123.934 122.820 -0.018 0.000 1.902 85 A HA -0.182 4.140 4.320 0.002 0.000 0.217 85 A C 2.151 179.710 177.584 -0.041 0.000 1.181 85 A CA 1.107 53.142 52.037 -0.003 0.000 0.623 85 A CB -0.500 18.561 19.000 0.102 0.000 0.818 85 A HN 0.239 nan 8.150 nan 0.000 0.443 86 L N 0.082 121.291 121.223 -0.024 0.000 2.093 86 L HA -0.104 4.237 4.340 0.002 0.000 0.208 86 L C 2.108 178.944 176.870 -0.058 0.000 1.085 86 L CA 2.298 57.125 54.840 -0.022 0.000 0.755 86 L CB -0.660 41.443 42.059 0.073 0.000 0.904 86 L HN 0.522 nan 8.230 nan 0.000 0.435 87 E N -0.552 119.604 120.200 -0.073 0.000 2.077 87 E HA -0.234 4.117 4.350 0.002 0.000 0.193 87 E C 2.249 178.728 176.600 -0.202 0.000 0.989 87 E CA 1.564 57.899 56.400 -0.109 0.000 0.800 87 E CB -0.281 29.363 29.700 -0.094 0.000 0.746 87 E HN 0.490 nan 8.360 nan 0.000 0.452 88 L N 0.762 121.831 121.223 -0.256 0.000 2.017 88 L HA -0.206 4.136 4.340 0.002 0.000 0.208 88 L C 2.426 178.913 176.870 -0.637 0.000 1.073 88 L CA 0.680 55.217 54.840 -0.505 0.000 0.745 88 L CB -0.341 41.476 42.059 -0.404 0.000 0.894 88 L HN 0.213 nan 8.230 nan 0.000 0.432 89 I N 0.242 120.652 120.570 -0.266 0.000 2.163 89 I HA -0.311 3.860 4.170 0.002 0.000 0.243 89 I C 2.236 178.310 176.117 -0.072 0.000 1.085 89 I CA 1.580 62.835 61.300 -0.074 0.000 1.347 89 I CB -1.205 36.779 38.000 -0.027 0.000 1.044 89 I HN 0.404 nan 8.210 nan 0.000 0.408 90 N N 1.147 119.789 118.700 -0.097 0.000 2.166 90 N HA -0.120 4.621 4.740 0.002 0.000 0.186 90 N C 1.953 177.421 175.510 -0.071 0.000 1.019 90 N CA 1.528 54.547 53.050 -0.052 0.000 0.856 90 N CB -0.674 37.786 38.487 -0.045 0.000 0.993 90 N HN 0.432 nan 8.380 nan 0.000 0.426 91 G N -0.091 108.603 108.800 -0.178 0.000 2.418 91 G HA2 -0.228 3.734 3.960 0.002 0.000 0.217 91 G HA3 -0.228 3.734 3.960 0.002 0.000 0.217 91 G C 1.143 176.000 174.900 -0.071 0.000 1.158 91 G CA 0.496 45.489 45.100 -0.178 0.000 0.771 91 G HN 0.253 nan 8.290 nan 0.000 0.545 92 Y N 0.699 120.983 120.300 -0.027 0.000 2.200 92 Y HA 0.066 4.617 4.550 0.002 0.000 0.290 92 Y C 2.750 178.676 175.900 0.043 0.000 1.137 92 Y CA -0.069 58.031 58.100 0.001 0.000 1.163 92 Y CB -0.672 37.786 38.460 -0.004 0.000 0.988 92 Y HN 0.130 nan 8.280 nan 0.000 0.518 93 I N -0.137 120.549 120.570 0.193 0.000 2.208 93 I HA -0.381 3.790 4.170 0.002 0.000 0.245 93 I C 2.358 178.543 176.117 0.114 0.000 1.097 93 I CA 1.532 62.922 61.300 0.149 0.000 1.363 93 I CB -0.482 37.584 38.000 0.110 0.000 1.051 93 I HN 0.306 nan 8.210 nan 0.000 0.413 94 Q N 0.658 120.506 119.800 0.080 0.000 2.050 94 Q HA -0.235 4.107 4.340 0.002 0.000 0.202 94 Q C 2.246 178.295 176.000 0.082 0.000 0.980 94 Q CA 1.554 57.395 55.803 0.063 0.000 0.840 94 Q CB -0.096 28.661 28.738 0.032 0.000 0.898 94 Q HN 0.483 nan 8.270 nan 0.000 0.424 95 K N 0.259 120.720 120.400 0.100 0.000 2.097 95 K HA -0.097 4.225 4.320 0.002 0.000 0.205 95 K C 2.016 178.685 176.600 0.115 0.000 1.050 95 K CA 0.937 57.288 56.287 0.107 0.000 0.938 95 K CB -0.052 32.527 32.500 0.132 0.000 0.718 95 K HN 0.195 nan 8.250 nan 0.000 0.442 96 I N 1.316 121.969 120.570 0.139 0.000 2.202 96 I HA -0.270 3.902 4.170 0.002 0.000 0.242 96 I C 2.183 178.372 176.117 0.119 0.000 1.091 96 I CA 1.351 62.738 61.300 0.145 0.000 1.368 96 I CB -0.111 38.007 38.000 0.197 0.000 1.058 96 I HN 0.080 nan 8.210 nan 0.000 0.410 97 K N 0.460 120.926 120.400 0.109 0.000 2.148 97 K HA -0.108 4.213 4.320 0.002 0.000 0.204 97 K C 2.185 178.836 176.600 0.086 0.000 1.050 97 K CA 1.683 58.027 56.287 0.094 0.000 0.942 97 K CB -0.140 32.413 32.500 0.088 0.000 0.724 97 K HN 0.388 nan 8.250 nan 0.000 0.446 98 S N -0.629 115.120 115.700 0.081 0.000 2.522 98 S HA 0.037 4.508 4.470 0.002 0.000 0.227 98 S C 1.489 176.130 174.600 0.067 0.000 0.986 98 S CA 0.677 58.920 58.200 0.072 0.000 0.929 98 S CB 0.138 63.377 63.200 0.065 0.000 0.769 98 S HN 0.436 nan 8.310 nan 0.000 0.529 99 G N 1.108 109.952 108.800 0.074 0.000 2.179 99 G HA2 -0.304 3.658 3.960 0.002 0.000 0.260 99 G HA3 -0.304 3.658 3.960 0.002 0.000 0.260 99 G C 0.561 175.499 174.900 0.064 0.000 0.977 99 G CA 0.465 45.605 45.100 0.068 0.000 0.641 99 G HN 0.573 nan 8.290 nan 0.000 0.533 100 E N -0.117 120.123 120.200 0.067 0.000 2.150 100 E HA 0.016 4.367 4.350 0.002 0.000 0.193 100 E C 0.779 177.422 176.600 0.071 0.000 0.985 100 E CA 1.056 57.495 56.400 0.064 0.000 0.814 100 E CB 0.078 29.817 29.700 0.065 0.000 0.752 100 E HN 0.583 nan 8.360 nan 0.000 0.466 101 E N 0.629 120.879 120.200 0.083 0.000 2.340 101 E HA 0.200 4.552 4.350 0.002 0.000 0.273 101 E C -1.329 175.324 176.600 0.088 0.000 0.891 101 E CA -0.529 55.921 56.400 0.084 0.000 0.757 101 E CB 1.869 31.631 29.700 0.104 0.000 1.231 101 E HN -0.048 nan 8.360 nan 0.000 0.439 102 D N 1.252 121.697 120.400 0.074 0.000 2.255 102 D HA 0.086 4.728 4.640 0.002 0.000 0.249 102 D C 0.903 177.266 176.300 0.105 0.000 1.078 102 D CA -0.316 53.744 54.000 0.100 0.000 0.896 102 D CB 0.774 41.623 40.800 0.081 0.000 1.194 102 D HN 0.363 nan 8.370 nan 0.000 0.429 103 F N 2.097 122.065 119.950 0.031 0.000 2.091 103 F HA -0.275 4.253 4.527 0.003 0.000 0.299 103 F C 1.812 177.615 175.800 0.005 0.000 1.103 103 F CA 1.867 59.882 58.000 0.026 0.000 1.228 103 F CB 0.172 39.194 39.000 0.036 0.000 0.984 103 F HN 0.324 nan 8.300 nan 0.000 0.477 104 E N -0.239 120.066 120.200 0.176 0.000 2.110 104 E HA -0.200 4.152 4.350 0.002 0.000 0.193 104 E C 2.468 179.007 176.600 -0.102 0.000 0.988 104 E CA 1.462 57.899 56.400 0.061 0.000 0.804 104 E CB -0.594 29.181 29.700 0.126 0.000 0.745 104 E HN 0.388 nan 8.360 nan 0.000 0.458 105 S N -0.216 115.435 115.700 -0.081 0.000 2.368 105 S HA -0.064 4.407 4.470 0.002 0.000 0.224 105 S C 1.844 176.321 174.600 -0.205 0.000 1.029 105 S CA 0.718 58.850 58.200 -0.113 0.000 0.988 105 S CB -0.173 62.994 63.200 -0.055 0.000 0.838 105 S HN 0.182 nan 8.310 nan 0.000 0.462 106 L N 1.071 122.164 121.223 -0.216 0.000 2.093 106 L HA -0.032 4.310 4.340 0.002 0.000 0.208 106 L C 3.010 179.649 176.870 -0.386 0.000 1.085 106 L CA 1.171 55.856 54.840 -0.259 0.000 0.755 106 L CB -0.780 41.117 42.059 -0.270 0.000 0.904 106 L HN 0.428 nan 8.230 nan 0.000 0.435 107 A N -0.439 122.086 122.820 -0.492 0.000 1.902 107 A HA -0.189 4.132 4.320 0.002 0.000 0.217 107 A C 2.507 179.957 177.584 -0.223 0.000 1.181 107 A CA 2.075 53.858 52.037 -0.424 0.000 0.623 107 A CB -0.604 18.082 19.000 -0.523 0.000 0.818 107 A HN 0.369 nan 8.150 nan 0.000 0.443 108 S N -0.365 115.207 115.700 -0.213 0.000 2.382 108 S HA -0.190 4.282 4.470 0.002 0.000 0.228 108 S C 2.071 176.592 174.600 -0.132 0.000 1.027 108 S CA 1.636 59.742 58.200 -0.156 0.000 0.991 108 S CB -0.250 62.855 63.200 -0.159 0.000 0.823 108 S HN 0.720 nan 8.310 nan 0.000 0.469 109 Q N -1.083 118.507 119.800 -0.349 0.000 2.204 109 Q HA 0.145 4.487 4.340 0.002 0.000 0.198 109 Q C 0.684 176.328 176.000 -0.593 0.000 0.946 109 Q CA 0.906 56.324 55.803 -0.641 0.000 0.859 109 Q CB 0.118 28.019 28.738 -1.396 0.000 0.946 109 Q HN 0.544 nan 8.270 nan 0.000 0.474 110 F N -1.121 118.785 119.950 -0.073 0.000 2.817 110 F HA 0.262 4.790 4.527 0.002 0.000 0.333 110 F C 0.550 176.256 175.800 -0.157 0.000 1.085 110 F CA -0.529 57.370 58.000 -0.167 0.000 1.170 110 F CB 0.626 39.425 39.000 -0.335 0.000 1.066 110 F HN -0.252 nan 8.300 nan 0.000 0.564 111 S N 1.031 116.755 115.700 0.040 0.000 2.531 111 S HA 0.059 4.531 4.470 0.002 0.000 0.279 111 S C 0.646 175.289 174.600 0.072 0.000 1.305 111 S CA -0.355 57.848 58.200 0.004 0.000 1.058 111 S CB 0.272 63.428 63.200 -0.073 0.000 0.899 111 S HN 0.117 nan 8.310 nan 0.000 0.493 112 D N 3.333 123.712 120.400 -0.035 0.000 2.504 112 D HA 0.134 4.775 4.640 0.002 0.000 0.243 112 D C -0.174 176.165 176.300 0.065 0.000 1.203 112 D CA 0.200 54.154 54.000 -0.077 0.000 0.847 112 D CB -0.371 40.363 40.800 -0.111 0.000 0.973 112 D HN 0.350 nan 8.370 nan 0.000 0.490 113 C N 0.415 119.830 119.300 0.192 0.000 2.563 113 C HA 0.261 4.723 4.460 0.002 0.000 0.314 113 C C 2.023 177.182 174.990 0.282 0.000 1.199 113 C CA -0.477 58.669 59.018 0.213 0.000 1.564 113 C CB 1.317 29.163 27.740 0.178 0.000 2.173 113 C HN 0.337 nan 8.230 nan 0.000 0.485 114 S N 2.366 118.179 115.700 0.188 0.000 2.469 114 S HA -0.150 4.322 4.470 0.002 0.000 0.238 114 S C 1.578 176.155 174.600 -0.039 0.000 0.998 114 S CA 1.543 59.756 58.200 0.021 0.000 0.957 114 S CB -0.547 62.659 63.200 0.010 0.000 0.764 114 S HN 1.265 nan 8.310 nan 0.000 0.514 115 S N 2.152 117.888 115.700 0.060 0.000 2.500 115 S HA 0.092 4.564 4.470 0.002 0.000 0.239 115 S C 1.946 176.552 174.600 0.011 0.000 0.989 115 S CA 0.626 58.865 58.200 0.066 0.000 0.951 115 S CB -0.815 62.501 63.200 0.194 0.000 0.759 115 S HN 0.782 nan 8.310 nan 0.000 0.523 116 A N 2.742 125.551 122.820 -0.017 0.000 1.958 116 A HA -0.171 4.150 4.320 0.002 0.000 0.221 116 A C 2.188 179.667 177.584 -0.176 0.000 1.178 116 A CA 1.635 53.635 52.037 -0.063 0.000 0.642 116 A CB -0.514 18.539 19.000 0.089 0.000 0.816 116 A HN 0.436 nan 8.150 nan 0.000 0.453 117 K N -0.377 119.864 120.400 -0.264 0.000 2.362 117 K HA 0.038 4.359 4.320 0.002 0.000 0.200 117 K C 1.215 177.733 176.600 -0.137 0.000 1.046 117 K CA 1.044 57.177 56.287 -0.257 0.000 0.952 117 K CB -0.438 31.891 32.500 -0.285 0.000 0.753 117 K HN 0.469 nan 8.250 nan 0.000 0.466 118 A N 0.846 123.620 122.820 -0.077 0.000 2.713 118 A HA 0.233 4.554 4.320 0.002 0.000 0.296 118 A C -0.081 177.510 177.584 0.012 0.000 1.255 118 A CA -0.433 51.590 52.037 -0.024 0.000 0.955 118 A CB -0.195 18.808 19.000 0.004 0.000 1.149 118 A HN 0.300 nan 8.150 nan 0.000 0.538 119 R N -1.502 118.989 120.500 -0.016 0.000 3.758 119 R HA -0.254 4.087 4.340 0.002 0.000 0.299 119 R C 1.143 177.497 176.300 0.089 0.000 1.182 119 R CA 0.831 56.938 56.100 0.011 0.000 0.809 119 R CB -2.268 28.057 30.300 0.040 0.000 1.249 119 R HN 1.728 nan 8.270 nan 0.000 0.497 120 G N -0.065 108.785 108.800 0.084 0.000 2.199 120 G HA2 -0.360 3.602 3.960 0.002 0.000 0.254 120 G HA3 -0.360 3.602 3.960 0.002 0.000 0.254 120 G C -0.105 174.974 174.900 0.299 0.000 0.982 120 G CA 0.206 45.421 45.100 0.191 0.000 0.632 120 G HN 0.546 nan 8.290 nan 0.000 0.529 121 D N 0.189 120.716 120.400 0.211 0.000 2.425 121 D HA 0.399 5.040 4.640 0.002 0.000 0.247 121 D C 1.570 177.981 176.300 0.185 0.000 1.147 121 D CA -0.014 54.102 54.000 0.192 0.000 0.879 121 D CB 0.354 41.226 40.800 0.120 0.000 1.179 121 D HN 0.156 nan 8.370 nan 0.000 0.456 122 L N 2.935 124.284 121.223 0.211 0.000 2.616 122 L HA 0.351 4.693 4.340 0.002 0.000 0.229 122 L C 1.466 178.435 176.870 0.166 0.000 1.110 122 L CA 0.246 55.186 54.840 0.166 0.000 0.884 122 L CB -0.542 41.605 42.059 0.145 0.000 1.115 122 L HN 0.770 nan 8.230 nan 0.000 0.481 123 G N 0.553 109.449 108.800 0.161 0.000 2.693 123 G HA2 -0.124 3.837 3.960 0.002 0.000 0.226 123 G HA3 -0.124 3.837 3.960 0.002 0.000 0.226 123 G C -0.250 174.750 174.900 0.166 0.000 1.354 123 G CA -0.441 44.736 45.100 0.129 0.000 0.873 123 G HN 0.394 nan 8.290 nan 0.000 0.562 124 A N -0.342 122.532 122.820 0.091 0.000 2.316 124 A HA 0.969 5.290 4.320 0.002 0.000 0.284 124 A C -0.159 177.507 177.584 0.137 0.000 1.115 124 A CA 0.730 52.763 52.037 -0.006 0.000 0.812 124 A CB 0.286 19.259 19.000 -0.045 0.000 1.064 124 A HN 2.154 nan 8.150 nan 0.000 0.489 125 F N -0.098 119.876 119.950 0.039 0.000 2.668 125 F HA 0.740 5.268 4.527 0.002 0.000 0.309 125 F C 0.009 175.929 175.800 0.199 0.000 1.117 125 F CA -0.565 57.491 58.000 0.093 0.000 0.951 125 F CB 0.999 40.055 39.000 0.094 0.000 1.323 125 F HN 0.617 nan 8.300 nan 0.000 0.451 126 S N 0.595 116.538 115.700 0.406 0.000 2.747 126 S HA 0.660 5.131 4.470 0.002 0.000 0.300 126 S C -0.363 174.470 174.600 0.389 0.000 1.121 126 S CA -1.209 57.227 58.200 0.393 0.000 0.995 126 S CB 1.338 64.647 63.200 0.181 0.000 1.113 126 S HN 0.817 nan 8.310 nan 0.000 0.547 127 R N -0.204 120.297 120.500 0.003 0.000 2.679 127 R HA 0.421 4.762 4.340 0.002 0.000 0.268 127 R C 1.155 177.456 176.300 0.002 0.000 1.044 127 R CA 1.004 57.025 56.100 -0.132 0.000 1.105 127 R CB -0.124 29.929 30.300 -0.411 0.000 0.989 127 R HN 1.280 nan 8.270 nan 0.000 0.447 128 G N 1.130 109.941 108.800 0.018 0.000 2.132 128 G HA2 -0.257 3.705 3.960 0.002 0.000 0.228 128 G HA3 -0.257 3.705 3.960 0.002 0.000 0.228 128 G C 0.422 175.344 174.900 0.036 0.000 1.000 128 G CA 0.240 45.350 45.100 0.017 0.000 0.693 128 G HN 0.667 nan 8.290 nan 0.000 0.515 129 Q N -1.575 118.262 119.800 0.062 0.000 2.459 129 Q HA 0.341 4.682 4.340 0.002 0.000 0.260 129 Q C 1.061 177.025 176.000 -0.059 0.000 0.828 129 Q CA 0.157 55.974 55.803 0.023 0.000 0.987 129 Q CB 0.381 29.164 28.738 0.076 0.000 1.216 129 Q HN 0.474 nan 8.270 nan 0.000 0.558 130 M N 1.238 120.795 119.600 -0.071 0.000 2.528 130 M HA 0.285 4.767 4.480 0.002 0.000 0.318 130 M C -0.114 176.140 176.300 -0.077 0.000 1.195 130 M CA -0.345 54.845 55.300 -0.184 0.000 1.000 130 M CB 0.871 33.310 32.600 -0.268 0.000 1.615 130 M HN 0.038 nan 8.290 nan 0.000 0.469 131 Q N 0.818 120.553 119.800 -0.109 0.000 2.304 131 Q HA -0.122 4.220 4.340 0.002 0.000 0.301 131 Q C 0.788 176.822 176.000 0.056 0.000 1.063 131 Q CA 0.335 56.127 55.803 -0.018 0.000 0.947 131 Q CB 0.625 29.355 28.738 -0.013 0.000 1.201 131 Q HN 0.398 nan 8.270 nan 0.000 0.389 132 K N 3.928 124.366 120.400 0.062 0.000 2.032 132 K HA -0.140 4.182 4.320 0.002 0.000 0.209 132 K C -1.051 175.609 176.600 0.100 0.000 1.048 132 K CA 1.759 58.090 56.287 0.075 0.000 0.927 132 K CB -0.949 31.583 32.500 0.054 0.000 0.712 132 K HN 0.402 nan 8.250 nan 0.000 0.441 133 P HA -0.090 nan 4.420 nan 0.000 0.218 133 P C 1.077 178.435 177.300 0.096 0.000 1.149 133 P CA 0.919 64.086 63.100 0.111 0.000 0.817 133 P CB -0.074 31.719 31.700 0.154 0.000 0.785 134 F N 1.012 120.926 119.950 -0.059 0.000 2.113 134 F HA -0.130 4.398 4.527 0.002 0.000 0.297 134 F C 2.369 178.162 175.800 -0.011 0.000 1.103 134 F CA 1.514 59.431 58.000 -0.138 0.000 1.248 134 F CB -0.515 38.289 39.000 -0.326 0.000 0.999 134 F HN -0.107 nan 8.300 nan 0.000 0.475 135 E N 0.036 120.426 120.200 0.317 0.000 2.049 135 E HA -0.282 4.070 4.350 0.002 0.000 0.198 135 E C 1.812 178.611 176.600 0.332 0.000 1.007 135 E CA 1.970 58.606 56.400 0.393 0.000 0.809 135 E CB -0.294 29.576 29.700 0.284 0.000 0.749 135 E HN 0.357 nan 8.360 nan 0.000 0.450 136 D N 0.122 120.620 120.400 0.163 0.000 2.117 136 D HA -0.130 4.511 4.640 0.002 0.000 0.197 136 D C 1.852 178.179 176.300 0.045 0.000 0.987 136 D CA 1.485 55.545 54.000 0.100 0.000 0.829 136 D CB -0.432 40.394 40.800 0.043 0.000 0.961 136 D HN 0.342 nan 8.370 nan 0.000 0.460 137 A N 0.452 123.253 122.820 -0.032 0.000 1.877 137 A HA -0.171 4.150 4.320 0.002 0.000 0.216 137 A C 2.441 179.947 177.584 -0.129 0.000 1.186 137 A CA 2.013 53.973 52.037 -0.128 0.000 0.620 137 A CB -0.661 18.220 19.000 -0.198 0.000 0.822 137 A HN 0.173 nan 8.150 nan 0.000 0.443 138 S N -0.947 114.682 115.700 -0.118 0.000 2.368 138 S HA -0.107 4.364 4.470 0.002 0.000 0.225 138 S C 1.510 175.996 174.600 -0.189 0.000 1.030 138 S CA 1.504 59.618 58.200 -0.143 0.000 0.999 138 S CB -0.493 62.739 63.200 0.052 0.000 0.844 138 S HN 0.547 nan 8.310 nan 0.000 0.459 139 F N 1.143 121.070 119.950 -0.037 0.000 2.558 139 F HA 0.204 4.733 4.527 0.003 0.000 0.298 139 F C 2.193 177.957 175.800 -0.059 0.000 1.119 139 F CA 0.483 58.455 58.000 -0.047 0.000 1.451 139 F CB -0.180 38.811 39.000 -0.016 0.000 1.091 139 F HN 0.182 nan 8.300 nan 0.000 0.563 140 A N -0.370 122.476 122.820 0.045 0.000 2.147 140 A HA 0.213 4.534 4.320 0.002 0.000 0.211 140 A C 0.971 178.532 177.584 -0.038 0.000 1.160 140 A CA -0.038 51.985 52.037 -0.023 0.000 0.781 140 A CB -0.479 18.451 19.000 -0.117 0.000 0.842 140 A HN 0.152 nan 8.150 nan 0.000 0.475 141 L N 0.762 121.944 121.223 -0.068 0.000 2.426 141 L HA 0.238 4.580 4.340 0.002 0.000 0.271 141 L C 0.698 177.546 176.870 -0.036 0.000 1.169 141 L CA -0.297 54.512 54.840 -0.050 0.000 0.836 141 L CB 0.530 42.527 42.059 -0.104 0.000 1.112 141 L HN 0.296 nan 8.230 nan 0.000 0.465 142 R N 0.492 120.995 120.500 0.004 0.000 2.543 142 R HA 0.288 4.630 4.340 0.002 0.000 0.268 142 R C -0.250 176.017 176.300 -0.055 0.000 1.067 142 R CA -0.621 55.467 56.100 -0.021 0.000 1.142 142 R CB 0.854 31.155 30.300 0.002 0.000 1.110 142 R HN 0.505 nan 8.270 nan 0.000 0.549 143 T N 1.125 115.639 114.554 -0.067 0.000 2.871 143 T HA 0.168 4.519 4.350 0.002 0.000 0.296 143 T C 1.168 175.830 174.700 -0.063 0.000 0.998 143 T CA 1.533 63.586 62.100 -0.079 0.000 1.162 143 T CB 0.513 69.337 68.868 -0.073 0.000 0.947 143 T HN 0.850 nan 8.240 nan 0.000 0.536 144 G N 3.300 112.055 108.800 -0.076 0.000 2.241 144 G HA2 -0.197 3.765 3.960 0.002 0.000 0.244 144 G HA3 -0.197 3.765 3.960 0.002 0.000 0.244 144 G C 0.005 174.868 174.900 -0.062 0.000 0.998 144 G CA -0.128 44.933 45.100 -0.066 0.000 0.621 144 G HN 0.682 nan 8.290 nan 0.000 0.519 145 E N 0.195 120.363 120.200 -0.052 0.000 2.349 145 E HA 0.603 4.955 4.350 0.002 0.000 0.265 145 E C 0.158 176.720 176.600 -0.064 0.000 1.064 145 E CA -0.295 56.091 56.400 -0.024 0.000 0.886 145 E CB 1.184 30.900 29.700 0.027 0.000 1.036 145 E HN 0.365 nan 8.360 nan 0.000 0.413 146 M N 1.797 121.378 119.600 -0.033 0.000 2.456 146 M HA 0.230 4.711 4.480 0.002 0.000 0.324 146 M C -0.229 176.061 176.300 -0.016 0.000 1.124 146 M CA -0.477 54.791 55.300 -0.054 0.000 0.959 146 M CB 1.593 34.175 32.600 -0.029 0.000 1.692 146 M HN 0.631 nan 8.290 nan 0.000 0.444 147 S N 2.811 118.489 115.700 -0.038 0.000 2.634 147 S HA 0.700 5.171 4.470 0.002 0.000 0.261 147 S C 0.340 174.952 174.600 0.020 0.000 1.271 147 S CA -0.338 57.839 58.200 -0.039 0.000 0.985 147 S CB 0.971 64.126 63.200 -0.075 0.000 0.968 147 S HN 0.858 nan 8.310 nan 0.000 0.568 148 G N -0.261 108.551 108.800 0.019 0.000 2.509 148 G HA2 0.558 4.519 3.960 0.002 0.000 0.269 148 G HA3 0.558 4.519 3.960 0.002 0.000 0.269 148 G C -2.980 171.958 174.900 0.062 0.000 1.416 148 G CA -1.884 43.258 45.100 0.069 0.000 1.052 148 G HN 0.608 nan 8.290 nan 0.000 0.542 149 P HA 0.278 nan 4.420 nan 0.000 0.267 149 P C -0.673 176.608 177.300 -0.032 0.000 1.209 149 P CA -0.105 62.970 63.100 -0.041 0.000 0.763 149 P CB 1.170 32.814 31.700 -0.093 0.000 0.816 150 V N 5.656 125.539 119.914 -0.050 0.000 2.409 150 V HA 0.357 4.478 4.120 0.002 0.000 0.291 150 V C -0.248 175.911 176.094 0.108 0.000 1.020 150 V CA -0.425 61.929 62.300 0.089 0.000 0.848 150 V CB 0.591 32.453 31.823 0.066 0.000 0.990 150 V HN 0.326 nan 8.190 nan 0.000 0.430 151 F N 3.461 123.538 119.950 0.212 0.000 2.404 151 F HA 0.669 5.198 4.527 0.003 0.000 0.345 151 F C 0.872 176.818 175.800 0.244 0.000 1.110 151 F CA -0.223 57.916 58.000 0.232 0.000 1.130 151 F CB 1.777 40.871 39.000 0.157 0.000 1.129 151 F HN 0.594 nan 8.300 nan 0.000 0.500 152 T N -2.062 112.754 114.554 0.436 0.000 2.804 152 T HA 0.297 4.649 4.350 0.002 0.000 0.290 152 T C 0.395 175.252 174.700 0.263 0.000 1.099 152 T CA -0.831 61.466 62.100 0.330 0.000 1.011 152 T CB 1.528 70.613 68.868 0.362 0.000 1.291 152 T HN 0.320 nan 8.240 nan 0.000 0.523 153 D N 0.555 121.062 120.400 0.179 0.000 2.263 153 D HA -0.016 4.626 4.640 0.002 0.000 0.208 153 D C 2.055 178.399 176.300 0.074 0.000 0.971 153 D CA 1.013 55.086 54.000 0.122 0.000 0.867 153 D CB -0.247 40.601 40.800 0.081 0.000 0.929 153 D HN 0.490 nan 8.370 nan 0.000 0.492 154 S N -0.704 115.057 115.700 0.101 0.000 2.383 154 S HA 0.220 4.692 4.470 0.002 0.000 0.227 154 S C 1.304 175.846 174.600 -0.095 0.000 1.026 154 S CA 0.885 59.105 58.200 0.033 0.000 0.981 154 S CB 0.406 63.680 63.200 0.123 0.000 0.818 154 S HN 0.516 nan 8.310 nan 0.000 0.472 155 G N 0.173 108.939 108.800 -0.057 0.000 2.403 155 G HA2 0.212 4.173 3.960 0.002 0.000 0.223 155 G HA3 0.212 4.173 3.960 0.002 0.000 0.223 155 G C -1.773 173.110 174.900 -0.028 0.000 1.287 155 G CA -0.938 44.071 45.100 -0.152 0.000 0.982 155 G HN 0.181 nan 8.290 nan 0.000 0.471 156 I N 1.673 122.167 120.570 -0.126 0.000 2.433 156 I HA 0.466 4.638 4.170 0.002 0.000 0.292 156 I C -0.361 175.633 176.117 -0.205 0.000 1.001 156 I CA -0.856 60.321 61.300 -0.205 0.000 1.119 156 I CB 1.857 39.677 38.000 -0.300 0.000 1.289 156 I HN 0.412 nan 8.210 nan 0.000 0.438 157 H N 6.058 125.150 119.070 0.036 0.000 2.573 157 H HA 0.582 5.140 4.556 0.002 0.000 0.351 157 H C -0.786 174.613 175.328 0.119 0.000 1.163 157 H CA -0.727 55.427 56.048 0.177 0.000 1.205 157 H CB 2.752 32.730 29.762 0.361 0.000 1.605 157 H HN 0.361 nan 8.280 nan 0.000 0.525 158 I N 3.370 124.132 120.570 0.321 0.000 2.354 158 I HA 0.264 4.435 4.170 0.002 0.000 0.292 158 I C -0.060 176.280 176.117 0.371 0.000 0.989 158 I CA -0.383 61.094 61.300 0.296 0.000 1.188 158 I CB 1.299 39.505 38.000 0.344 0.000 1.342 158 I HN 0.242 nan 8.210 nan 0.000 0.457 159 I N 6.723 127.386 120.570 0.154 0.000 2.404 159 I HA 0.384 4.556 4.170 0.002 0.000 0.293 159 I C -0.855 175.188 176.117 -0.124 0.000 0.992 159 I CA -0.810 60.503 61.300 0.021 0.000 1.149 159 I CB 2.044 39.877 38.000 -0.278 0.000 1.315 159 I HN 0.351 nan 8.210 nan 0.000 0.446 160 L N 6.884 127.950 121.223 -0.262 0.000 2.325 160 L HA 0.482 4.823 4.340 0.002 0.000 0.281 160 L C -0.208 176.519 176.870 -0.239 0.000 1.004 160 L CA -0.321 54.273 54.840 -0.410 0.000 0.823 160 L CB 1.324 42.818 42.059 -0.942 0.000 1.236 160 L HN 0.550 nan 8.230 nan 0.000 0.415 161 R N 2.348 122.734 120.500 -0.191 0.000 2.216 161 R HA 0.306 4.648 4.340 0.002 0.000 0.332 161 R C 0.470 176.682 176.300 -0.147 0.000 1.056 161 R CA 0.698 56.698 56.100 -0.166 0.000 0.901 161 R CB 0.778 30.972 30.300 -0.176 0.000 1.039 161 R HN 0.900 nan 8.270 nan 0.000 0.456 162 T N -0.092 114.386 114.554 -0.127 0.000 3.015 162 T HA 0.211 4.562 4.350 0.002 0.000 0.250 162 T C 0.273 174.917 174.700 -0.094 0.000 1.057 162 T CA 0.090 62.132 62.100 -0.097 0.000 1.066 162 T CB 0.323 69.152 68.868 -0.064 0.000 0.959 162 T HN 0.617 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.125 120.200 -0.125 0.000 2.725 163 E HA 0.000 4.351 4.350 0.002 0.000 0.291 163 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 163 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440